# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Ru-2356F4-TCNQ-CoCp'2-CO2
_database_code_depnum_ccdc_archive 'CCDC 2219754'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            {[Ru2(2356F4PhCO2)4]2[TCNQ]}(CoCp2)4CO2
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety         'C68 H8 F32 N4 O16 Ru4, C20 H30 Co, 4(C O2)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C92 H42 Co N4 Ru4 F32 O24'
_chemical_formula_weight         2658.492
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.1833 1.0299 'International Tables for Crystallography, Vol. C'
F F 0.0153 0.0134 'International Tables for Crystallography, Vol. C'
O O 0.0087 0.0080 'International Tables for Crystallography, Vol. C'
N N 0.0038 0.0042 'International Tables for Crystallography, Vol. C'
C C 0.0013 0.0021 'International Tables for Crystallography, Vol. C'
H H -0.0006 0.0000 'International Tables for Crystallography, Vol. C'
Co Co 0.2703 1.1957 'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.8295(4)
_cell_length_b                   14.3466(5)
_cell_length_c                   16.2889(7)
_cell_angle_alpha                98.991(3)
_cell_angle_beta                 110.110(4)
_cell_angle_gamma                97.830(4)
_cell_volume                     2297.51(17)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z            1
_cell_measurement_temperature    195

_cell_special_details            ?

_exptl_crystal_density_diffrn    1.9214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1305.00
_exptl_crystal_description       powder

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode              reflection

_pd_spec_shape                   flat_sheet

_pd_char_particle_morphology     ?
_pd_char_colour                  brown

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    ?
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      195
_diffrn_source                   'Synchrotron radiation'
_diffrn_source_target            ?
_diffrn_source_type              'SPring-8 BL02B2'
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  debye-scherrer
_diffrn_detector                 'Multiple micro-strip detector system'
_diffrn_detector_type            ?

_pd_meas_scan_method             step # options are 'step', 'cont',
#' 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

_diffrn_radiation_wavelength     0.799690
_diffrn_radiation_monochromator  ?

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        12687
_pd_meas_2theta_range_min        2.1000
_pd_meas_2theta_range_max        78.2160
_pd_meas_2theta_range_inc        0.0060

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

#===============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_calc_method                  'Rietveld Refinement'

_pd_proc_ls_profile_function     'split Pearson VII function'
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_pref_orient_corr     
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor        0.02469
_pd_proc_ls_prof_wR_factor       0.03480
_pd_proc_ls_prof_wR_expected     0.00724
_refine_ls_R_I_factor            0.04107
_refine_ls_R_Fsqd_factor         0.00995
_refine_ls_R_factor_all          0.00994

_refine_special_details          
; ?
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
# The following line must be commented out in the absence of H atoms.
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_number_constraints    77

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   4.8033

_refine_ls_restrained_S_all      ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         ?

_refine_diff_density_max         0.0
_refine_diff_density_min         0.0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.1000
_pd_proc_2theta_range_max        39.9960
_pd_proc_2theta_range_inc        0.0060
_pd_proc_wavelength              ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id       ?

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  ?

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
C1 -0.27036 -0.02858 -0.06573 1 2 i Uiso 0.18206 C
C2 -0.42404 -0.04653 -0.10044 1 2 i Uiso 0.18206 C
C3 -0.48889 0.02862 -0.08464 1 2 i Uiso 0.18206 C
C4 -0.6308 0.01235 -0.11834 1 2 i Uiso 0.18206 C
C5 -0.70636 -0.07546 -0.1644 1 2 i Uiso 0.18206 C
C6 -0.64777 -0.14999 -0.17999 1 2 i Uiso 0.18206 C
C7 -0.50644 -0.1371 -0.1489 1 2 i Uiso 0.18206 C
F1 -0.41059 0.11376 -0.03576 1 2 i Uiso 0.18206 F
F2 -0.69634 0.08275 -0.10582 1 2 i Uiso 0.18206 F
F3 -0.73201 -0.23778 -0.22666 1 2 i Uiso 0.18206 F
F4 -0.4445 -0.20878 -0.16442 1 2 i Uiso 0.18206 F
O1 -0.20082 0.047 -0.00608 1 2 i Uiso 0.18206 O
O2 -0.21778 -0.09191 -0.09833 1 2 i Uiso 0.18206 O
C8 0.02607 -0.08212 0.13808 1 2 i Uiso 0.18206 C
C9 0.05616 -0.13103 0.21691 1 2 i Uiso 0.18206 C
C10 0.01314 -0.09815 0.28241 1 2 i Uiso 0.18206 C
C11 0.03446 -0.13987 0.35489 1 2 i Uiso 0.18206 C
C12 0.09859 -0.21909 0.36204 1 2 i Uiso 0.18206 C
C13 0.14359 -0.25357 0.29368 1 2 i Uiso 0.18206 C
C14 0.12342 -0.20874 0.22286 1 2 i Uiso 0.18206 C
F5 -0.04971 -0.02058 0.27626 1 2 i Uiso 0.18206 F
F6 -0.00533 -0.10096 0.4194 1 2 i Uiso 0.18206 F
F7 0.20268 -0.32979 0.2952 1 2 i Uiso 0.18206 F
F8 0.16892 -0.23495 0.15777 1 2 i Uiso 0.18206 F
O3 0.02412 0.0054 0.15102 1 2 i Uiso 0.18206 O
O4 0.00168 -0.13294 0.0621 1 2 i Uiso 0.18206 O
C15 0.13014 0.35311 0.52145 1 2 i Uiso 0.18206 C
C16 0.20917 0.27254 0.53318 1 2 i Uiso 0.18206 C
C17 0.17308 0.1941 0.45983 1 2 i Uiso 0.18206 C
C18 0.2406 0.12146 0.46688 1 2 i Uiso 0.18206 C
C19 0.346 0.11926 0.54656 1 2 i Uiso 0.18206 C
C20 0.38297 0.19538 0.61989 1 2 i Uiso 0.18206 C
C21 0.31598 0.2736 0.61375 1 2 i Uiso 0.18206 C
F9 0.06842 0.18622 0.37963 1 2 i Uiso 0.18206 F
F10 0.20434 0.04915 0.3916 1 2 i Uiso 0.18206 F
F11 0.48551 0.18999 0.69696 1 2 i Uiso 0.18206 F
F12 0.3599 0.34707 0.68526 1 2 i Uiso 0.18206 F
O5 0.10897 0.38398 0.44943 1 2 i Uiso 0.18206 O
O6 0.08605 0.38507 0.58132 1 2 i Uiso 0.18206 O
C22 0.2369 0.62599 0.5778 1 2 i Uiso 0.18206 C
C23 0.37735 0.69023 0.62148 1 2 i Uiso 0.18206 C
C24 0.40195 0.79007 0.62345 1 2 i Uiso 0.18206 C
C25 0.53236 0.84885 0.66049 1 2 i Uiso 0.18206 C
C26 0.64364 0.80882 0.69919 1 2 i Uiso 0.18206 C
C27 0.61963 0.70981 0.69917 1 2 i Uiso 0.18206 C
C28 0.48989 0.65021 0.66065 1 2 i Uiso 0.18206 C
F13 0.2936 0.83252 0.58963 1 2 i Uiso 0.18206 F
F14 0.55694 0.94577 0.65992 1 2 i Uiso 0.18206 F
F15 0.72628 0.67309 0.73945 1 2 i Uiso 0.18206 F
F16 0.47531 0.55639 0.66227 1 2 i Uiso 0.18206 F
O7 0.18896 0.5998 0.49247 1 2 i Uiso 0.18206 O
O8 0.17239 0.60198 0.62633 1 2 i Uiso 0.18206 O
N1 0.00191 0.21638 0.12042 1 2 i Uiso 0.18206 N
N2 0.0363 0.49581 0.29544 1 2 i Uiso 0.18206 N
C29 0.00382 0.29776 0.1289 1 2 i Uiso 0.18206 C
C30 0.01352 0.39992 0.14195 1 2 i Uiso 0.18206 C
C31 0.02498 0.45171 0.22763 1 2 i Uiso 0.18206 C
C32 0.00905 0.45135 0.07202 1 2 i Uiso 0.18206 C
C33 -0.00936 0.39982 -0.01534 1 2 i Uiso 0.18206 C
C34 -0.0193 0.44651 -0.08467 1 2 i Uiso 0.18206 C
Ru1 0.00881 0.07119 0.04534 1 2 i Uiso 0.01725 Ru
Ru2 0.00924 0.49818 0.43177 1 2 i Uiso 0.01725 Ru
Co1 0.5 0.5 0 1 1 e Uiso 0.01725 Co
C35 0.32402 0.42253 0.00508 1 2 i Uiso 0.18206 C
C36 0.31 0.33161 0.03988 1 2 i Uiso 0.18206 C
C37 0.35269 0.52157 0.05411 1 2 i Uiso 0.18206 C
C38 0.37637 0.55601 0.15181 1 2 i Uiso 0.18206 C
C39 0.35239 0.5829 -0.00476 1 2 i Uiso 0.18206 C
C40 0.37764 0.69176 0.01647 1 2 i Uiso 0.18206 C
C41 0.32283 0.52351 -0.09189 1 2 i Uiso 0.18206 C
C42 0.30834 0.56253 -0.17491 1 2 i Uiso 0.18206 C
C43 0.30757 0.4236 -0.08414 1 2 i Uiso 0.18206 C
C44 0.27882 0.33472 -0.15648 1 2 i Uiso 0.18206 C
C45 0.31791 0.50064 0.42061 1 2 i Uiso 0.18206 C
O9 0.33257 0.47561 0.48764 1 2 i Uiso 0.18206 O
O10 0.30326 0.52573 0.35362 1 2 i Uiso 0.18206 O
C46 0.53468 0.28365 0.52559 1 2 i Uiso 0.18206 C
O11 0.59574 0.22419 0.54608 1 2 i Uiso 0.18206 O
O12 0.4732 0.34282 0.50491 1 2 i Uiso 0.18206 O
H5 -0.79955 -0.08469 -0.18556 1 2 i Uiso 0.21847 H
H12 0.11095 -0.24797 0.41079 1 2 i Uiso 0.21847 H
H19 0.38984 0.06775 0.54983 1 2 i Uiso 0.21847 H
H26 0.73023 0.8462 0.72401 1 2 i Uiso 0.21847 H
H33 -0.01473 0.33351 -0.02567 1 2 i Uiso 0.21847 H
H34 -0.033 0.41068 -0.14094 1 2 i Uiso 0.21847 H
H36A 0.3343 0.28155 0.00574 1 2 i Uiso 0.27309 H
H36B 0.36817 0.34378 0.10176 1 2 i Uiso 0.27309 H
H36C 0.21863 0.31172 0.03427 1 2 i Uiso 0.27309 H
H38A 0.4178 0.51166 0.1853 1 2 i Uiso 0.27309 H
H38B 0.43428 0.61869 0.17415 1 2 i Uiso 0.27309 H
H38C 0.29208 0.55956 0.15809 1 2 i Uiso 0.27309 H
H40A 0.43981 0.71617 0.07709 1 2 i Uiso 0.27309 H
H40B 0.41464 0.71602 -0.02364 1 2 i Uiso 0.27309 H
H40C 0.29451 0.71224 0.00944 1 2 i Uiso 0.27309 H
H42A 0.3639 0.62579 -0.15828 1 2 i Uiso 0.27309 H
H42B 0.33567 0.5206 -0.2144 1 2 i Uiso 0.27309 H
H42C 0.21623 0.56598 -0.20482 1 2 i Uiso 0.27309 H
H44A 0.31691 0.35018 -0.19911 1 2 i Uiso 0.27309 H
H44B 0.31783 0.28517 -0.13006 1 2 i Uiso 0.27309 H
H44C 0.18345 0.31234 -0.18624 1 2 i Uiso 0.27309 H

#===============================================================================

#10. GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.2766 . 1_555 ?
C1 O1 1.2774 . 1_555 ?
C1 C2 1.5319(1) . 1_555 ?
C2 C3 1.4021 . 1_555 ?
C2 C7 1.4095 . 1_555 ?
C3 F1 1.3395 . 1_555 ?
C3 C4 1.4141(1) . 1_555 ?
C4 F2 1.3401 . 1_555 ?
C4 C5 1.3495 . 1_555 ?
C5 C6 1.3495 . 1_555 ?
C6 F3 1.3811 . 1_555 ?
C6 C7 1.4121(1) . 1_555 ?
C7 F4 1.3397 . 1_555 ?
C8 O3 1.2445 . 1_555 ?
C8 O4 1.2545 . 1_555 ?
C8 C9 1.5179 . 1_555 ?
C9 C10 1.3499 . 1_555 ?
C9 C14 1.4104 . 1_555 ?
C10 C11 1.3698 . 1_555 ?
C10 F5 1.3806 . 1_555 ?
C11 F6 1.3399 . 1_555 ?
C11 C12 1.4101 . 1_555 ?
C12 C13 1.4102 . 1_555 ?
C13 F7 1.3394 . 1_555 ?
C13 C14 1.3743 . 1_555 ?
C14 F8 1.3392 . 1_555 ?
C15 O6 1.2764 . 1_555 ?
C15 O5 1.2767 . 1_555 ?
C15 C16 1.5269 . 1_555 ?
C16 C17 1.4091 . 1_555 ?
C16 C21 1.4161 . 1_555 ?
C17 C18 1.3495 . 1_555 ?
C17 F9 1.3802 . 1_555 ?
C18 F10 1.3764 . 1_555 ?
C18 C19 1.4115 . 1_555 ?
C19 C20 1.387 . 1_555 ?
C20 F11 1.3821 . 1_555 ?
C20 C21 1.4152 . 1_555 ?
C21 F12 1.3389 . 1_555 ?
C22 O7 1.2766(1) . 1_555 ?
C22 O8 1.2772 . 1_555 ?
C22 C23 1.5291 . 1_555 ?
C23 C28 1.4116 . 1_555 ?
C23 C24 1.414 . 1_555 ?
C24 F13 1.3807 . 1_555 ?
C24 C25 1.4143 . 1_555 ?
C25 F14 1.3817 . 1_555 ?
C25 C26 1.3996 . 1_555 ?
C26 C27 1.4087 . 1_555 ?
C27 F15 1.3396 . 1_555 ?
C27 C28 1.4134 . 1_555 ?
C28 F16 1.3392 . 1_555 ?
N1 C29 1.1505 . 1_555 ?
N2 C31 1.1414 . 1_555 ?
C29 C30 1.4317 . 1_555 ?
C30 C31 1.4306(1) . 1_555 ?
C30 C29 1.4317 . 1_555 ?
C30 C32 1.4419 . 1_555 ?
C32 C33 1.4309(1) . 1_555 ?
C32 C34 1.4309 . 2_565 ?
C33 C34 1.3812 . 1_555 ?
Ru1 O3 2.0581(1) . 1_555 ?
Ru1 O4 2.0582(1) . 2_555 ?
Ru1 O2 2.0853(1) . 2_555 ?
Ru1 O1 2.0886(1) . 1_555 ?
Ru1 Ru1 2.2689(1) . 2_555 ?
Ru1 N1 2.2691(1) . 1_555 ?
Ru2 O7 2.0842(1) . 1_555 ?
Ru2 O6 2.0849(1) . 2_566 ?
Ru2 O5 2.0856(1) . 1_555 ?
Ru2 O8 2.0867(1) . 2_566 ?
Ru2 Ru2 2.2926(1) . 2_566 ?
Ru2 N2 2.3335(1) . 1_555 ?
Co1 C43 2.0897(1) . 1_555 ?
Co1 C41 2.0964(1) . 1_555 ?
Co1 C37 2.1057(1) . 1_555 ?
Co1 C35 2.1058(1) . 1_555 ?
Co1 C39 2.1065(1) . 1_555 ?
C35 C43 1.4050(1) . 1_555 ?
C35 C37 1.4518 . 1_555 ?
C35 C36 1.5107 . 1_555 ?
C37 C39 1.3986 . 1_555 ?
C37 C38 1.5105(1) . 1_555 ?
C39 C41 1.4414(1) . 1_555 ?
C39 C40 1.511 . 1_555 ?
C41 C43 1.4506 . 1_555 ?
C41 C42 1.5104(1) . 1_555 ?
C43 C44 1.5102 . 1_555 ?
C45 O10 1.1682 . 1_555 ?
C45 O9 1.1683 . 1_555 ?
C46 O12 1.1689 . 1_555 ?
C46 O11 1.1694 . 1_555 ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 122.989(2) 1_555 . 1_555 ?
O2 C1 C2 117.207(2) 1_555 . 1_555 ?
O1 C1 C2 119.8018(7) 1_555 . 1_555 ?
C3 C2 C7 116.996(3) 1_555 . 1_555 ?
C3 C2 C1 120.241(2) 1_555 . 1_555 ?
C7 C2 C1 122.763(1) 1_555 . 1_555 ?
F1 C3 C2 117.000(3) 1_555 . 1_555 ?
F1 C3 C4 122.865(1) 1_555 . 1_555 ?
C2 C3 C4 120.124(2) 1_555 . 1_555 ?
F2 C4 C5 117.001(3) 1_555 . 1_555 ?
F2 C4 C3 121.844(2) 1_555 . 1_555 ?
C5 C4 C3 121.1548(9) 1_555 . 1_555 ?
C4 C5 C6 120.524(3) 1_555 . 1_555 ?
C5 C6 F3 116.999(3) 1_555 . 1_555 ?
C5 C6 C7 120.490(2) 1_555 . 1_555 ?
F3 C6 C7 122.510(1) 1_555 . 1_555 ?
F4 C7 C2 116.999(3) 1_555 . 1_555 ?
F4 C7 C6 122.302(2) 1_555 . 1_555 ?
C2 C7 C6 120.695(1) 1_555 . 1_555 ?
C1 O1 Ru1 120.6209(7) 1_555 . 1_555 ?
C1 O2 Ru1 117.003(2) 1_555 . 2_555 ?
O3 C8 O4 123.023(1) 1_555 . 1_555 ?
O3 C8 C9 119.080(2) 1_555 . 1_555 ?
O4 C8 C9 117.884(3) 1_555 . 1_555 ?
C10 C9 C14 120.014(1) 1_555 . 1_555 ?
C10 C9 C8 117.000(2) 1_555 . 1_555 ?
C14 C9 C8 122.975(1) 1_555 . 1_555 ?
C9 C10 C11 120.336(2) 1_555 . 1_555 ?
C9 C10 F5 119.053(1) 1_555 . 1_555 ?
C11 C10 F5 120.594(1) 1_555 . 1_555 ?
F6 C11 C10 117.272(2) 1_555 . 1_555 ?
F6 C11 C12 121.530(2) 1_555 . 1_555 ?
C10 C11 C12 121.181(1) 1_555 . 1_555 ?
C11 C12 C13 118.557(1) 1_555 . 1_555 ?
F7 C13 C14 119.418(1) 1_555 . 1_555 ?
F7 C13 C12 121.723(1) 1_555 . 1_555 ?
C14 C13 C12 118.845(2) 1_555 . 1_555 ?
F8 C14 C13 121.945(2) 1_555 . 1_555 ?
F8 C14 C9 117.002(1) 1_555 . 1_555 ?
C13 C14 C9 121.035(1) 1_555 . 1_555 ?
C8 O3 Ru1 117.002(2) 1_555 . 1_555 ?
C8 O4 Ru1 121.136(3) 1_555 . 2_555 ?
O6 C15 O5 122.994(2) 1_555 . 1_555 ?
O6 C15 C16 119.992(2) 1_555 . 1_555 ?
O5 C15 C16 116.9955(9) 1_555 . 1_555 ?
C17 C16 C21 119.211(2) 1_555 . 1_555 ?
C17 C16 C15 117.778(2) 1_555 . 1_555 ?
C21 C16 C15 123.011(1) 1_555 . 1_555 ?
C18 C17 F9 117.093(1) 1_555 . 1_555 ?
C18 C17 C16 119.896(2) 1_555 . 1_555 ?
F9 C17 C16 123.001(2) 1_555 . 1_555 ?
C17 C18 F10 117.006(2) 1_555 . 1_555 ?
C17 C18 C19 122.459(1) 1_555 . 1_555 ?
F10 C18 C19 120.520(2) 1_555 . 1_555 ?
C20 C19 C18 118.752(2) 1_555 . 1_555 ?
F11 C20 C19 116.989(2) 1_555 . 1_555 ?
F11 C20 C21 123.011(1) 1_555 . 1_555 ?
C19 C20 C21 120.000(2) 1_555 . 1_555 ?
F12 C21 C20 117.392(2) 1_555 . 1_555 ?
F12 C21 C16 122.937(2) 1_555 . 1_555 ?
C20 C21 C16 119.655(1) 1_555 . 1_555 ?
C15 O5 Ru2 118.9547(9) 1_555 . 1_555 ?
C15 O6 Ru2 119.177(2) 1_555 . 2_566 ?
O7 C22 O8 122.995(2) 1_555 . 1_555 ?
O7 C22 C23 116.9986(1) 1_555 . 1_555 ?
O8 C22 C23 120.000(3) 1_555 . 1_555 ?
C28 C23 C24 116.994(2) 1_555 . 1_555 ?
C28 C23 C22 120.174(3) 1_555 . 1_555 ?
C24 C23 C22 122.821(1) 1_555 . 1_555 ?
F13 C24 C23 118.536(2) 1_555 . 1_555 ?
F13 C24 C25 118.512(3) 1_555 . 1_555 ?
C23 C24 C25 122.934(1) 1_555 . 1_555 ?
F14 C25 C26 117.158(2) 1_555 . 1_555 ?
F14 C25 C24 122.999(1) 1_555 . 1_555 ?
C26 C25 C24 119.840(3) 1_555 . 1_555 ?
C25 C26 C27 117.536(2) 1_555 . 1_555 ?
F15 C27 C26 117.009(2) 1_555 . 1_555 ?
F15 C27 C28 120.048(3) 1_555 . 1_555 ?
C26 C27 C28 122.931(1) 1_555 . 1_555 ?
F16 C28 C23 120.814(1) 1_555 . 1_555 ?
F16 C28 C27 119.446(1) 1_555 . 1_555 ?
C23 C28 C27 119.739(3) 1_555 . 1_555 ?
C22 O7 Ru2 117.9853(1) 1_555 . 1_555 ?
C22 O8 Ru2 119.831(2) 1_555 . 2_566 ?
C29 N1 Ru1 153.293(1) 1_555 . 1_555 ?
C31 N2 Ru2 147.874(2) 1_555 . 1_555 ?
N1 C29 C30 177.0451(1) 1_555 . 1_555 ?
C31 C30 C29 117.936(1) 1_555 . 1_555 ?
C31 C30 C32 119.373(3) 1_555 . 1_555 ?
C29 C30 C32 122.675(2) 1_555 . 1_555 ?
N2 C31 C30 177.6373(1) 1_555 . 1_555 ?
C33 C32 C34 117.000(1) 1_555 . 2_565 ?
C33 C32 C30 119.985(3) 1_555 . 1_555 ?
C34 C32 C30 123.000(2) 2_565 . 1_555 ?
C34 C33 C32 121.377(3) 1_555 . 1_555 ?
C33 C34 C32 121.613(2) 1_555 . 2_565 ?
C43 C35 C37 108.158(2) 1_555 . 1_555 ?
C43 C35 C36 123.9991(9) 1_555 . 1_555 ?
C37 C35 C36 127.830(3) 1_555 . 1_555 ?
C39 C37 C35 108.759(3) 1_555 . 1_555 ?
C39 C37 C38 124.001(2) 1_555 . 1_555 ?
C35 C37 C38 127.2266(5) 1_555 . 1_555 ?
C37 C39 C41 107.634(3) 1_555 . 1_555 ?
C37 C39 C40 127.500(2) 1_555 . 1_555 ?
C41 C39 C40 124.866(1) 1_555 . 1_555 ?
C39 C41 C43 107.986(2) 1_555 . 1_555 ?
C39 C41 C42 124.000(3) 1_555 . 1_555 ?
C43 C41 C42 128.0007(7) 1_555 . 1_555 ?
C35 C43 C41 107.4417(3) 1_555 . 1_555 ?
C35 C43 C44 124.557(2) 1_555 . 1_555 ?
C41 C43 C44 128.001(2) 1_555 . 1_555 ?
O10 C45 O9 179.9491 1_555 . 1_555 ?
O12 C46 O11 179.7345 1_555 . 1_555 ?
####################################################################### 
# 
# 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_Ru-2356F4-TCNQ-CoCp'2-O2
_database_code_depnum_ccdc_archive 'CCDC 2219755'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            {[Ru2(2356F4PhCO2)4]2[TCNQ]}(CoCp2)2O2
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety         'C68 H8 F32 N4 O16 Ru4, C20 H30 Co, 2(O2)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C88 H42 Co N4 Ru4 F32 O20'
_chemical_formula_weight         2546.452
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.1833 1.0299 'International Tables for Crystallography, Vol. C'
F F 0.0153 0.0134 'International Tables for Crystallography, Vol. C'
O O 0.0087 0.0080 'International Tables for Crystallography, Vol. C'
N N 0.0038 0.0042 'International Tables for Crystallography, Vol. C'
C C 0.0013 0.0021 'International Tables for Crystallography, Vol. C'
H H -0.0006 0.0000 'International Tables for Crystallography, Vol. C'
Co Co 0.2703 1.1957 'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.3561(6)
_cell_length_b                   14.2275(7)
_cell_length_c                   16.1588(10)
_cell_angle_alpha                96.889(4)
_cell_angle_beta                 109.083(6)
_cell_angle_gamma                99.555(5)
_cell_volume                     2179.7(2)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z            1
_cell_measurement_temperature    120

_cell_special_details            ?

_exptl_crystal_density_diffrn    1.9399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1249.00
_exptl_crystal_description       powder

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode              reflection

_pd_spec_shape                   flat_sheet

_pd_char_particle_morphology     ?
_pd_char_colour                  brown

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    ?
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      120
_diffrn_source                   'Synchrotron radiation'
_diffrn_source_target            ?
_diffrn_source_type              'SPring-8 BL02B2'
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  debye-scherrer
_diffrn_detector                 'Multiple micro-strip detector system'
_diffrn_detector_type            ?

_pd_meas_scan_method             step # options are 'step', 'cont',
#' 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

_diffrn_radiation_wavelength     0.799690
_diffrn_radiation_monochromator  ?

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        12687
_pd_meas_2theta_range_min        2.1000
_pd_meas_2theta_range_max        78.2160
_pd_meas_2theta_range_inc        0.0060

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

#===============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_calc_method                  'Rietveld Refinement'

_pd_proc_ls_profile_function     'split Pearson VII function'
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_pref_orient_corr     
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor        0.01889
_pd_proc_ls_prof_wR_factor       0.02545
_pd_proc_ls_prof_wR_expected     0.00704
_refine_ls_R_I_factor            0.01916
_refine_ls_R_Fsqd_factor         0.00316
_refine_ls_R_factor_all          0.00317

_refine_special_details          
; ?
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
# The following line must be commented out in the absence of H atoms.
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_number_constraints    73

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   3.6133

_refine_ls_restrained_S_all      ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         ?

_refine_diff_density_max         0.0
_refine_diff_density_min         0.0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.1000
_pd_proc_2theta_range_max        39.9960
_pd_proc_2theta_range_inc        0.0060
_pd_proc_wavelength              ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id       ?

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  ?

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
C1 -0.27865 -0.03863 -0.06796 1 2 i Uiso 0.06402 C
C2 -0.43714 -0.05279 -0.10753 1 2 i Uiso 0.06402 C
C3 -0.49491 0.02446 -0.09456 1 2 i Uiso 0.06402 C
C4 -0.64188 0.01171 -0.12804 1 2 i Uiso 0.06402 C
C5 -0.72883 -0.07395 -0.17324 1 2 i Uiso 0.06402 C
C6 -0.6721 -0.15061 -0.18673 1 2 i Uiso 0.06402 C
C7 -0.5257 -0.14159 -0.15457 1 2 i Uiso 0.06402 C
F1 -0.40637 0.11124 -0.04738 1 2 i Uiso 0.06402 F
F2 -0.70118 0.08594 -0.1139 1 2 i Uiso 0.06402 F
F3 -0.75885 -0.23558 -0.23139 1 2 i Uiso 0.06402 F
F4 -0.47328 -0.21896 -0.17045 1 2 i Uiso 0.06402 F
O1 -0.21294 0.03514 -0.00768 1 2 i Uiso 0.06402 O
O2 -0.21863 -0.09944 -0.09543 1 2 i Uiso 0.06402 O
C8 0.03351 -0.08697 0.13801 1 2 i Uiso 0.06402 C
C9 0.06214 -0.13644 0.21548 1 2 i Uiso 0.06402 C
C10 0.01507 -0.1119 0.28193 1 2 i Uiso 0.06402 C
C11 0.04316 -0.15842 0.3551 1 2 i Uiso 0.06402 C
C12 0.11799 -0.23208 0.35614 1 2 i Uiso 0.06402 C
C13 0.16198 -0.25411 0.28671 1 2 i Uiso 0.06402 C
C14 0.13593 -0.20647 0.21769 1 2 i Uiso 0.06402 C
F5 -0.06295 -0.04154 0.2727 1 2 i Uiso 0.06402 F
F6 0.00392 -0.1346 0.42471 1 2 i Uiso 0.06402 F
F7 0.23219 -0.32493 0.28497 1 2 i Uiso 0.06402 F
F8 0.18755 -0.22996 0.15394 1 2 i Uiso 0.06402 F
O3 0.02012 -0.00052 0.14879 1 2 i Uiso 0.06402 O
O4 0.02231 -0.13505 0.06545 1 2 i Uiso 0.06402 O
C15 0.13408 0.35461 0.51925 1 2 i Uiso 0.06402 C
C16 0.20824 0.27098 0.53372 1 2 i Uiso 0.06402 C
C17 0.17993 0.19309 0.46301 1 2 i Uiso 0.06402 C
C18 0.24484 0.11394 0.47814 1 2 i Uiso 0.06402 C
C19 0.33975 0.11411 0.56292 1 2 i Uiso 0.06402 C
C20 0.37025 0.18874 0.6311 1 2 i Uiso 0.06402 C
C21 0.30467 0.26784 0.61794 1 2 i Uiso 0.06402 C
F9 0.08944 0.19892 0.38028 1 2 i Uiso 0.06402 F
F10 0.21778 0.03382 0.41276 1 2 i Uiso 0.06402 F
F11 0.46654 0.1837 0.71045 1 2 i Uiso 0.06402 F
F12 0.34023 0.34133 0.69029 1 2 i Uiso 0.06402 F
O5 0.11856 0.38932 0.44828 1 2 i Uiso 0.06402 O
O6 0.08845 0.38591 0.57926 1 2 i Uiso 0.06402 O
C22 0.24077 0.62856 0.5803 1 2 i Uiso 0.06402 C
C23 0.38543 0.69505 0.62252 1 2 i Uiso 0.06402 C
C24 0.40562 0.79188 0.62485 1 2 i Uiso 0.06402 C
C25 0.5418 0.85108 0.6617 1 2 i Uiso 0.06402 C
C26 0.65697 0.81116 0.69608 1 2 i Uiso 0.06402 C
C27 0.6361 0.71454 0.69388 1 2 i Uiso 0.06402 C
C28 0.49857 0.65729 0.65726 1 2 i Uiso 0.06402 C
F13 0.28987 0.83016 0.58922 1 2 i Uiso 0.06402 F
F14 0.56449 0.94995 0.66434 1 2 i Uiso 0.06402 F
F15 0.7526 0.67626 0.72726 1 2 i Uiso 0.06402 F
F16 0.47503 0.56173 0.65686 1 2 i Uiso 0.06402 F
O7 0.1943 0.60396 0.49767 1 2 i Uiso 0.06402 O
O8 0.17238 0.60151 0.62906 1 2 i Uiso 0.06402 O
N1 -0.00167 0.22023 0.11364 1 2 i Uiso 0.06402 N
N2 0.05332 0.50194 0.29301 1 2 i Uiso 0.06402 N
C29 0.01224 0.30317 0.12767 1 2 i Uiso 0.06402 C
C30 0.02177 0.4048 0.14253 1 2 i Uiso 0.06402 C
C31 0.03599 0.4581 0.22558 1 2 i Uiso 0.06402 C
C32 0.01329 0.45306 0.07101 1 2 i Uiso 0.06402 C
C33 0.007 0.40152 -0.01233 1 2 i Uiso 0.06402 C
C34 -0.00788 0.4481 -0.08399 1 2 i Uiso 0.06402 C
Ru1 0.00172 0.06956 0.04319 1 2 i Uiso 0.02617 Ru
Ru2 0.01387 0.50051 0.43256 1 2 i Uiso 0.02617 Ru
Co1 0.5 0.5 0 1 1 e Uiso 0.02617 Co
C35 0.31767 0.42565 0.01445 1 2 i Uiso 0.06402 C
C36 0.30917 0.33825 0.05646 1 2 i Uiso 0.06402 C
C37 0.34662 0.52242 0.0549 1 2 i Uiso 0.06402 C
C38 0.37533 0.55856 0.151 1 2 i Uiso 0.06402 C
C39 0.34384 0.58022 -0.00889 1 2 i Uiso 0.06402 C
C40 0.36835 0.68949 0.004 1 2 i Uiso 0.06402 C
C41 0.31301 0.51987 -0.09025 1 2 i Uiso 0.06402 C
C42 0.29937 0.55396 -0.17709 1 2 i Uiso 0.06402 C
C43 0.29677 0.4232 -0.07531 1 2 i Uiso 0.06402 C
C44 0.26287 0.33255 -0.14296 1 2 i Uiso 0.06402 C
O9 0.51783 0.37622 0.53936 1 2 i Uiso 0.06402 O
O10 0.42822 0.41506 0.49815 1 2 i Uiso 0.06402 O
H5 -0.82538 -0.07999 -0.19454 1 2 i Uiso 0.07682 H
H12 0.13733 -0.26538 0.40336 1 2 i Uiso 0.07682 H
H19 0.38253 0.06186 0.57241 1 2 i Uiso 0.07682 H
H26 0.74681 0.85016 0.72018 1 2 i Uiso 0.07682 H
H33 0.01293 0.3367 -0.01823 1 2 i Uiso 0.07682 H
H34 -0.01412 0.41536 -0.13903 1 2 i Uiso 0.07682 H
H36A 0.33339 0.28717 0.02399 1 2 i Uiso 0.11524 H
H36B 0.37311 0.354 0.11706 1 2 i Uiso 0.11524 H
H36C 0.21553 0.31728 0.0554 1 2 i Uiso 0.11524 H
H38A 0.41869 0.5146 0.1858 1 2 i Uiso 0.11524 H
H38B 0.43686 0.62161 0.16943 1 2 i Uiso 0.11524 H
H38C 0.28893 0.56275 0.15968 1 2 i Uiso 0.11524 H
H40A 0.43407 0.7174 0.06284 1 2 i Uiso 0.11524 H
H40B 0.40514 0.71161 -0.03932 1 2 i Uiso 0.11524 H
H40C 0.28141 0.70891 -0.00333 1 2 i Uiso 0.11524 H
H42A 0.35925 0.61697 -0.16526 1 2 i Uiso 0.11524 H
H42B 0.32617 0.50906 -0.21425 1 2 i Uiso 0.11524 H
H42C 0.20401 0.55752 -0.20695 1 2 i Uiso 0.11524 H
H44A 0.30015 0.34607 -0.18847 1 2 i Uiso 0.11524 H
H44B 0.30362 0.28365 -0.11446 1 2 i Uiso 0.11524 H
H44C 0.16312 0.30982 -0.16934 1 2 i Uiso 0.11524 H

#===============================================================================

#10. GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.264 . 1_555 ?
C1 O2 1.2643 . 1_555 ?
C1 C2 1.5221(1) . 1_555 ?
C2 C3 1.3618(1) . 1_555 ?
C2 C7 1.3944(1) . 1_555 ?
C3 F1 1.374 . 1_555 ?
C3 C4 1.4101(1) . 1_555 ?
C4 F2 1.3395 . 1_555 ?
C4 C5 1.3497 . 1_555 ?
C5 C6 1.3498(1) . 1_555 ?
C6 F3 1.3399 . 1_555 ?
C6 C7 1.4105(1) . 1_555 ?
C7 F4 1.3395(1) . 1_555 ?
C8 O4 1.2444(1) . 1_555 ?
C8 O3 1.2582(1) . 1_555 ?
C8 C9 1.4793(1) . 1_555 ?
C9 C10 1.3495(1) . 1_555 ?
C9 C14 1.3497(1) . 1_555 ?
C10 F5 1.3794(1) . 1_555 ?
C10 C11 1.3955(1) . 1_555 ?
C11 F6 1.3410(1) . 1_555 ?
C11 C12 1.4016(1) . 1_555 ?
C12 C13 1.3646(1) . 1_555 ?
C13 F7 1.3395(1) . 1_555 ?
C13 C14 1.3495(1) . 1_555 ?
C14 F8 1.3398(1) . 1_555 ?
C15 O5 1.2755(1) . 1_555 ?
C15 O6 1.2758(1) . 1_555 ?
C15 C16 1.5207(1) . 1_555 ?
C16 C17 1.4103(1) . 1_555 ?
C16 C21 1.4114(1) . 1_555 ?
C17 F9 1.3803(1) . 1_555 ?
C17 C18 1.4106(1) . 1_555 ?
C18 F10 1.3804(1) . 1_555 ?
C18 C19 1.4003(1) . 1_555 ?
C19 C20 1.3496(1) . 1_555 ?
C20 F11 1.3614(1) . 1_555 ?
C20 C21 1.4105(1) . 1_555 ?
C21 F12 1.3758(1) . 1_555 ?
C22 O7 1.2445(1) . 1_555 ?
C22 O8 1.2717 . 1_555 ?
C22 C23 1.5203(1) . 1_555 ?
C23 C28 1.3520(1) . 1_555 ?
C23 C24 1.3526(1) . 1_555 ?
C24 F13 1.3804(1) . 1_555 ?
C24 C25 1.4105(1) . 1_555 ?
C25 F14 1.3803(1) . 1_555 ?
C25 C26 1.3860(1) . 1_555 ?
C26 C27 1.3499(1) . 1_555 ?
C27 F15 1.3806(1) . 1_555 ?
C27 C28 1.4108(1) . 1_555 ?
C28 F16 1.3398(1) . 1_555 ?
N1 C29 1.1501(1) . 1_555 ?
N2 C31 1.1314(1) . 1_555 ?
C29 C30 1.4185(1) . 1_555 ?
C30 C32 1.3996(1) . 1_555 ?
C30 C31 1.4097(1) . 1_555 ?
C32 C34 1.4100(1) . 2_565 ?
C32 C33 1.4301(1) . 1_555 ?
C33 C34 1.3803(1) . 1_555 ?
Ru1 O4 2.0483(1) . 2_555 ?
Ru1 O3 2.0497(1) . 1_555 ?
Ru1 O1 2.0506(1) . 1_555 ?
Ru1 O2 2.0728(1) . 2_555 ?
Ru1 Ru1 2.2691(1) . 2_555 ?
Ru1 N1 2.3148(1) . 1_555 ?
Ru2 O7 2.0481(1) . 1_555 ?
Ru2 O5 2.0562(1) . 1_555 ?
Ru2 O6 2.0691(1) . 2_566 ?
Ru2 O8 2.0704(1) . 2_566 ?
Ru2 Ru2 2.2911(1) . 2_566 ?
Ru2 N2 2.4213(1) . 1_555 ?
Co1 C43 2.0850(1) . 1_555 ?
Co1 C41 2.0954(1) . 1_555 ?
Co1 C35 2.1031(1) . 1_555 ?
Co1 C37 2.1055(1) . 1_555 ?
Co1 C39 2.1069(1) . 1_555 ?
C35 C37 1.3898(1) . 1_555 ?
C35 C43 1.3898(1) . 1_555 ?
C35 C36 1.4900(1) . 1_555 ?
C37 C39 1.3899(1) . 1_555 ?
C37 C38 1.4899(1) . 1_555 ?
C39 C41 1.3897(1) . 1_555 ?
C39 C40 1.5104(1) . 1_555 ?
C41 C43 1.4169(1) . 1_555 ?
C41 C42 1.5101(1) . 1_555 ?
C43 C44 1.4975(1) . 1_555 ?
O9 O10 1.2102 . 1_555 ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 122.996(3) 1_555 . 1_555 ?
O1 C1 C2 116.996(1) 1_555 . 1_555 ?
O2 C1 C2 120.008(3) 1_555 . 1_555 ?
C3 C2 C7 118.673(4) 1_555 . 1_555 ?
C3 C2 C1 118.307(2) 1_555 . 1_555 ?
C7 C2 C1 123.004(2) 1_555 . 1_555 ?
C2 C3 F1 117.992(4) 1_555 . 1_555 ?
C2 C3 C4 119.030(2) 1_555 . 1_555 ?
F1 C3 C4 122.963(2) 1_555 . 1_555 ?
F2 C4 C5 117.001(4) 1_555 . 1_555 ?
F2 C4 C3 120.075(2) 1_555 . 1_555 ?
C5 C4 C3 122.909(2) 1_555 . 1_555 ?
C4 C5 C6 118.311(4) 1_555 . 1_555 ?
F3 C6 C5 118.100(4) 1_555 . 1_555 ?
F3 C6 C7 120.957(2) 1_555 . 1_555 ?
C5 C6 C7 120.943(2) 1_555 . 1_555 ?
F4 C7 C2 120.681(4) 1_555 . 1_555 ?
F4 C7 C6 119.187(2) 1_555 . 1_555 ?
C2 C7 C6 120.129(2) 1_555 . 1_555 ?
C1 O1 Ru1 120.9564(5) 1_555 . 1_555 ?
C1 O2 Ru1 117.181(3) 1_555 . 2_555 ?
O4 C8 O3 124.233(2) 1_555 . 1_555 ?
O4 C8 C9 116.999(4) 1_555 . 1_555 ?
O3 C8 C9 118.760(3) 1_555 . 1_555 ?
C10 C9 C14 121.173(2) 1_555 . 1_555 ?
C10 C9 C8 120.505(3) 1_555 . 1_555 ?
C14 C9 C8 118.322(2) 1_555 . 1_555 ?
C9 C10 F5 117.108(2) 1_555 . 1_555 ?
C9 C10 C11 120.233(3) 1_555 . 1_555 ?
F5 C10 C11 122.644(2) 1_555 . 1_555 ?
F6 C11 C10 122.945(3) 1_555 . 1_555 ?
F6 C11 C12 118.868(2) 1_555 . 1_555 ?
C10 C11 C12 118.177(2) 1_555 . 1_555 ?
C13 C12 C11 118.872(2) 1_555 . 1_555 ?
F7 C13 C14 117.851(2) 1_555 . 1_555 ?
F7 C13 C12 120.465(2) 1_555 . 1_555 ?
C14 C13 C12 121.683(3) 1_555 . 1_555 ?
F8 C14 C13 117.900(3) 1_555 . 1_555 ?
F8 C14 C9 122.252(2) 1_555 . 1_555 ?
C13 C14 C9 119.837(2) 1_555 . 1_555 ?
C8 O3 Ru1 117.276(3) 1_555 . 1_555 ?
C8 O4 Ru1 119.743(4) 1_555 . 2_555 ?
O5 C15 O6 123.070(3) 1_555 . 1_555 ?
O5 C15 C16 119.365(1) 1_555 . 1_555 ?
O6 C15 C16 117.559(2) 1_555 . 1_555 ?
C17 C16 C21 118.126(3) 1_555 . 1_555 ?
C17 C16 C15 120.449(3) 1_555 . 1_555 ?
C21 C16 C15 121.414(1) 1_555 . 1_555 ?
F9 C17 C16 117.451(3) 1_555 . 1_555 ?
F9 C17 C18 122.595(1) 1_555 . 1_555 ?
C16 C17 C18 119.948(3) 1_555 . 1_555 ?
F10 C18 C19 117.314(3) 1_555 . 1_555 ?
F10 C18 C17 122.880(3) 1_555 . 1_555 ?
C19 C18 C17 119.799(1) 1_555 . 1_555 ?
C20 C19 C18 121.195(3) 1_555 . 1_555 ?
C19 C20 F11 117.000(3) 1_555 . 1_555 ?
C19 C20 C21 119.994(3) 1_555 . 1_555 ?
F11 C20 C21 123.000(1) 1_555 . 1_555 ?
F12 C21 C20 117.001(3) 1_555 . 1_555 ?
F12 C21 C16 122.080(3) 1_555 . 1_555 ?
C20 C21 C16 120.916(1) 1_555 . 1_555 ?
C15 O5 Ru2 117.002(2) 1_555 . 1_555 ?
C15 O6 Ru2 121.242(2) 1_555 . 2_566 ?
O7 C22 O8 123.001(3) 1_555 . 1_555 ?
O7 C22 C23 116.9989(2) 1_555 . 1_555 ?
O8 C22 C23 119.995(3) 1_555 . 1_555 ?
C28 C23 C24 118.281(2) 1_555 . 1_555 ?
C28 C23 C22 119.868(4) 1_555 . 1_555 ?
C24 C23 C22 121.834(2) 1_555 . 1_555 ?
C23 C24 F13 118.120(2) 1_555 . 1_555 ?
C23 C24 C25 120.407(2) 1_555 . 1_555 ?
F13 C24 C25 121.467(4) 1_555 . 1_555 ?
F14 C25 C26 118.112(2) 1_555 . 1_555 ?
F14 C25 C24 121.228(2) 1_555 . 1_555 ?
C26 C25 C24 120.660(4) 1_555 . 1_555 ?
C27 C26 C25 118.655(2) 1_555 . 1_555 ?
C26 C27 F15 117.593(2) 1_555 . 1_555 ?
C26 C27 C28 119.403(2) 1_555 . 1_555 ?
F15 C27 C28 123.000(4) 1_555 . 1_555 ?
F16 C28 C23 116.999(2) 1_555 . 1_555 ?
F16 C28 C27 120.412(1) 1_555 . 1_555 ?
C23 C28 C27 122.583(4) 1_555 . 1_555 ?
C22 O7 Ru2 121.5067(3) 1_555 . 1_555 ?
C22 O8 Ru2 117.209(4) 1_555 . 2_566 ?
C29 N1 Ru1 157.971(1) 1_555 . 1_555 ?
C31 N2 Ru2 145.614(2) 1_555 . 1_555 ?
N1 C29 C30 177.0034(2) 1_555 . 1_555 ?
C32 C30 C31 119.127(4) 1_555 . 1_555 ?
C32 C30 C29 118.298(3) 1_555 . 1_555 ?
C31 C30 C29 122.557(2) 1_555 . 1_555 ?
N2 C31 C30 177.0965(2) 1_555 . 1_555 ?
C30 C32 C34 117.700(3) 1_555 . 2_565 ?
C30 C32 C33 120.017(4) 1_555 . 1_555 ?
C34 C32 C33 122.265(1) 2_565 . 1_555 ?
C34 C33 C32 119.917(4) 1_555 . 1_555 ?
C33 C34 C32 117.803(3) 1_555 . 2_565 ?
C37 C35 C43 107.441(2) 1_555 . 1_555 ?
C37 C35 C36 128.001(4) 1_555 . 1_555 ?
C43 C35 C36 124.559(2) 1_555 . 1_555 ?
C35 C37 C39 108.989(4) 1_555 . 1_555 ?
C35 C37 C38 125.6215(5) 1_555 . 1_555 ?
C39 C37 C38 125.389(4) 1_555 . 1_555 ?
C41 C39 C37 108.135(5) 1_555 . 1_555 ?
C41 C39 C40 124.000(2) 1_555 . 1_555 ?
C37 C39 C40 127.864(3) 1_555 . 1_555 ?
C39 C41 C43 107.168(3) 1_555 . 1_555 ?
C39 C41 C42 125.000(4) 1_555 . 1_555 ?
C43 C41 C42 127.8317(6) 1_555 . 1_555 ?
C35 C43 C41 108.2678(9) 1_555 . 1_555 ?
C35 C43 C44 124.717(3) 1_555 . 1_555 ?
C41 C43 C44 127.015(4) 1_555 . 1_555 ?
####################################################################### 
# 
# 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_Ru-2356F4-TCNQ-CoCp'2-N2
_database_code_depnum_ccdc_archive 'CCDC 2219756'
loop_
_audit_author_name
_audit_author_address
'Hitoshi Miyasaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            {[Ru2(2356F4PhCO2)4]2[TCNQ]}(CoCp2)N2
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety         'C68 H8 F32 N4 O16 Ru4, C20 H30 Co, N2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C88 H42 Co N6 Ru4 F32 O16'
_chemical_formula_weight         2510.468
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.1833 1.0299 'International Tables for Crystallography, Vol. C'
F F 0.0153 0.0134 'International Tables for Crystallography, Vol. C'
O O 0.0087 0.0080 'International Tables for Crystallography, Vol. C'
N N 0.0038 0.0042 'International Tables for Crystallography, Vol. C'
C C 0.0013 0.0021 'International Tables for Crystallography, Vol. C'
H H -0.0006 0.0000 'International Tables for Crystallography, Vol. C'
Co Co 0.2703 1.1957 'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.3569(5)
_cell_length_b                   14.2210(3)
_cell_length_c                   16.1573(9)
_cell_angle_alpha                96.891(3)
_cell_angle_beta                 109.135(5)
_cell_angle_gamma                99.504(5)
_cell_volume                     2178.3(2)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z            1
_cell_measurement_temperature    120

_cell_special_details            ?

_exptl_crystal_density_diffrn    1.9137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1231.00
_exptl_crystal_description       powder

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode              reflection

_pd_spec_shape                   flat_sheet

_pd_char_particle_morphology     ?
_pd_char_colour                  brown

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_exptl_absorpt_coefficient_mu    ?
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      120
_diffrn_source                   'Synchrotron radiation'
_diffrn_source_target            ?
_diffrn_source_type              'SPring-8 BL02B2'
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device_type  debye-scherrer
_diffrn_detector                 'Multiple micro-strip detector system'
_diffrn_detector_type            ?

_pd_meas_scan_method             step # options are 'step', 'cont',
#' 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

_diffrn_radiation_wavelength     0.799690
_diffrn_radiation_monochromator  ?

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        12687
_pd_meas_2theta_range_min        2.1000
_pd_meas_2theta_range_max        78.2160
_pd_meas_2theta_range_inc        0.0060

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

#===============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_calc_method                  'Rietveld Refinement'

_pd_proc_ls_profile_function     'split Pearson VII function'
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_pref_orient_corr     
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor        0.01852
_pd_proc_ls_prof_wR_factor       0.02444
_pd_proc_ls_prof_wR_expected     0.00712
_refine_ls_R_I_factor            0.02258
_refine_ls_R_Fsqd_factor         0.00429
_refine_ls_R_factor_all          0.00428

_refine_special_details          
; ?
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
# The following line must be commented out in the absence of H atoms.
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     7
_refine_ls_number_restraints     0
_refine_ls_number_constraints    73

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   3.4332

_refine_ls_restrained_S_all      ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         ?

_refine_diff_density_max         0.0
_refine_diff_density_min         0.0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.1000
_pd_proc_2theta_range_max        39.9960
_pd_proc_2theta_range_inc        0.0060
_pd_proc_wavelength              ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id       ?

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_publication_material  ?

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
C1 -0.27901 -0.03693 -0.0609 1 2 i Uiso 0.07311 C
C2 -0.43743 -0.05204 -0.10222 1 2 i Uiso 0.07311 C
C3 -0.4955 0.02516 -0.09392 1 2 i Uiso 0.07311 C
C4 -0.64219 0.01255 -0.13195 1 2 i Uiso 0.07311 C
C5 -0.72901 -0.07468 -0.17568 1 2 i Uiso 0.07311 C
C6 -0.66955 -0.15132 -0.18328 1 2 i Uiso 0.07311 C
C7 -0.52567 -0.14278 -0.1484 1 2 i Uiso 0.07311 C
F1 -0.40875 0.11209 -0.04803 1 2 i Uiso 0.07311 F
F2 -0.70123 0.08904 -0.12701 1 2 i Uiso 0.07311 F
F3 -0.75254 -0.23809 -0.22614 1 2 i Uiso 0.07311 F
F4 -0.47679 -0.22265 -0.16172 1 2 i Uiso 0.07311 F
O1 -0.21477 0.03758 0.00024 1 2 i Uiso 0.07311 O
O2 -0.21636 -0.09703 -0.08819 1 2 i Uiso 0.07311 O
C8 0.02604 -0.08747 0.13894 1 2 i Uiso 0.07311 C
C9 0.05954 -0.13559 0.2178 1 2 i Uiso 0.07311 C
C10 0.01336 -0.10942 0.28432 1 2 i Uiso 0.07311 C
C11 0.04347 -0.15526 0.35905 1 2 i Uiso 0.07311 C
C12 0.11914 -0.2289 0.3645 1 2 i Uiso 0.07311 C
C13 0.16309 -0.25261 0.29513 1 2 i Uiso 0.07311 C
C14 0.13555 -0.2073 0.22449 1 2 i Uiso 0.07311 C
F5 -0.06472 -0.03897 0.27439 1 2 i Uiso 0.07311 F
F6 0 -0.13228 0.42682 1 2 i Uiso 0.07311 F
F7 0.23532 -0.32259 0.29539 1 2 i Uiso 0.07311 F
F8 0.18835 -0.23416 0.16066 1 2 i Uiso 0.07311 F
O3 0.01065 -0.00237 0.1488 1 2 i Uiso 0.07311 O
O4 0.01691 -0.13396 0.06613 1 2 i Uiso 0.07311 O
C15 0.13547 0.35584 0.5197 1 2 i Uiso 0.07311 C
C16 0.21143 0.27304 0.534 1 2 i Uiso 0.07311 C
C17 0.18209 0.19527 0.46298 1 2 i Uiso 0.07311 C
C18 0.24879 0.11696 0.47865 1 2 i Uiso 0.07311 C
C19 0.34354 0.11708 0.56124 1 2 i Uiso 0.07311 C
C20 0.37404 0.19177 0.6294 1 2 i Uiso 0.07311 C
C21 0.3093 0.2709 0.61804 1 2 i Uiso 0.07311 C
F9 0.09108 0.2 0.37999 1 2 i Uiso 0.07311 F
F10 0.21856 0.03716 0.41233 1 2 i Uiso 0.07311 F
F11 0.46982 0.18728 0.70732 1 2 i Uiso 0.07311 F
F12 0.34701 0.34402 0.69026 1 2 i Uiso 0.07311 F
O5 0.11607 0.38859 0.4475 1 2 i Uiso 0.07311 O
O6 0.09206 0.38722 0.58078 1 2 i Uiso 0.07311 O
C22 0.24298 0.62714 0.58031 1 2 i Uiso 0.07311 C
C23 0.38773 0.69346 0.62324 1 2 i Uiso 0.07311 C
C24 0.40638 0.78939 0.62185 1 2 i Uiso 0.07311 C
C25 0.54151 0.84987 0.66109 1 2 i Uiso 0.07311 C
C26 0.65688 0.811 0.69965 1 2 i Uiso 0.07311 C
C27 0.63615 0.71489 0.70019 1 2 i Uiso 0.07311 C
C28 0.49962 0.65628 0.66232 1 2 i Uiso 0.07311 C
F13 0.28893 0.82349 0.58012 1 2 i Uiso 0.07311 F
F14 0.56414 0.94891 0.66468 1 2 i Uiso 0.07311 F
F15 0.75322 0.67843 0.7375 1 2 i Uiso 0.07311 F
F16 0.47483 0.56152 0.6654 1 2 i Uiso 0.07311 F
O7 0.19612 0.60259 0.4959 1 2 i Uiso 0.07311 O
O8 0.17471 0.59972 0.62821 1 2 i Uiso 0.07311 O
N1 -0.01253 0.22224 0.12317 1 2 i Uiso 0.07311 N
N2 0.05017 0.50507 0.29799 1 2 i Uiso 0.07311 N
C29 0.00381 0.30537 0.13316 1 2 i Uiso 0.07311 C
C30 0.01649 0.4071 0.14504 1 2 i Uiso 0.07311 C
C31 0.03244 0.46084 0.22929 1 2 i Uiso 0.07311 C
C32 0.0106 0.45337 0.07255 1 2 i Uiso 0.07311 C
C33 0.00067 0.40123 -0.01149 1 2 i Uiso 0.07311 C
C34 -0.01137 0.44655 -0.08374 1 2 i Uiso 0.07311 C
Ru1 -0.00038 0.06899 0.04319 1 2 i Uiso 0.02388 Ru
Ru2 0.01316 0.50092 0.43243 1 2 i Uiso 0.02388 Ru
Co1 0.5 0.5 0 1 1 e Uiso 0.02388 Co
C35 0.32127 0.42347 0.01456 1 2 i Uiso 0.07311 C
C36 0.31481 0.33476 0.05492 1 2 i Uiso 0.07311 C
C37 0.35115 0.51937 0.05794 1 2 i Uiso 0.07311 C
C38 0.38238 0.55185 0.15495 1 2 i Uiso 0.07311 C
C39 0.34707 0.57992 -0.00428 1 2 i Uiso 0.07311 C
C40 0.37276 0.68933 0.01155 1 2 i Uiso 0.07311 C
C41 0.31345 0.51976 -0.08992 1 2 i Uiso 0.07311 C
C42 0.29589 0.55488 -0.17674 1 2 i Uiso 0.07311 C
C43 0.29771 0.4222 -0.07604 1 2 i Uiso 0.07311 C
C44 0.26441 0.33188 -0.14488 1 2 i Uiso 0.07311 C
N3 0.44465 0.41774 0.52793 0.5 2 i Uiso 0.07311 N
N4 0.55062 0.41774 0.52793 0.5 2 i Uiso 0.07311 N
H5 -0.82556 -0.08123 -0.1994 1 2 i Uiso 0.08774 H
H12 0.13856 -0.26021 0.41308 1 2 i Uiso 0.08774 H
H19 0.3872 0.06512 0.57033 1 2 i Uiso 0.08774 H
H26 0.74638 0.85039 0.72453 1 2 i Uiso 0.08774 H
H33 0.00236 0.33562 -0.01756 1 2 i Uiso 0.08774 H
H34 -0.01979 0.41192 -0.13855 1 2 i Uiso 0.08774 H
H36A 0.33911 0.28477 0.0212 1 2 i Uiso 0.10967 H
H36B 0.37951 0.34961 0.11534 1 2 i Uiso 0.10967 H
H36C 0.22164 0.31274 0.05423 1 2 i Uiso 0.10967 H
H38A 0.42622 0.50646 0.18754 1 2 i Uiso 0.10967 H
H38B 0.44422 0.6148 0.17477 1 2 i Uiso 0.10967 H
H38C 0.2968 0.55522 0.16507 1 2 i Uiso 0.10967 H
H40A 0.43977 0.71555 0.0704 1 2 i Uiso 0.10967 H
H40B 0.40837 0.71298 -0.03169 1 2 i Uiso 0.10967 H
H40C 0.28645 0.70902 0.00601 1 2 i Uiso 0.10967 H
H42A 0.35428 0.61843 -0.16502 1 2 i Uiso 0.10967 H
H42B 0.32243 0.51097 -0.21491 1 2 i Uiso 0.10967 H
H42C 0.19978 0.55758 -0.20545 1 2 i Uiso 0.10967 H
H44A 0.30139 0.34646 -0.19026 1 2 i Uiso 0.10967 H
H44B 0.30588 0.28284 -0.11698 1 2 i Uiso 0.10967 H
H44C 0.16472 0.30874 -0.17131 1 2 i Uiso 0.10967 H

#===============================================================================

#10. GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.2752 . 1_555 ?
C1 O1 1.2753 . 1_555 ?
C1 C2 1.5214(1) . 1_555 ?
C2 C3 1.3493 . 1_555 ?
C2 C7 1.4105 . 1_555 ?
C3 F1 1.3644 . 1_555 ?
C3 C4 1.4105(1) . 1_555 ?
C4 F2 1.3395 . 1_555 ?
C4 C5 1.3606 . 1_555 ?
C5 C6 1.3497 . 1_555 ?
C6 F3 1.3399 . 1_555 ?
C6 C7 1.3878(1) . 1_555 ?
C7 F4 1.3399 . 1_555 ?
C8 O3 1.2448 . 1_555 ?
C8 O4 1.2449(1) . 1_555 ?
C8 C9 1.4866(1) . 1_555 ?
C9 C10 1.3499(1) . 1_555 ?
C9 C14 1.381 . 1_555 ?
C10 F5 1.38 . 1_555 ?
C10 C11 1.4103(1) . 1_555 ?
C11 F6 1.3396(1) . 1_555 ?
C11 C12 1.4024 . 1_555 ?
C12 C13 1.3681(1) . 1_555 ?
C13 F7 1.3396 . 1_555 ?
C13 C14 1.3502(1) . 1_555 ?
C14 F8 1.3611 . 1_555 ?
C15 O5 1.2750(1) . 1_555 ?
C15 O6 1.2754 . 1_555 ?
C15 C16 1.5201 . 1_555 ?
C16 C17 1.41 . 1_555 ?
C16 C21 1.4106(1) . 1_555 ?
C17 F9 1.3803(1) . 1_555 ?
C17 C18 1.4101 . 1_555 ?
C18 C19 1.3727(1) . 1_555 ?
C18 F10 1.3801 . 1_555 ?
C19 C20 1.3496 . 1_555 ?
C20 F11 1.3397(1) . 1_555 ?
C20 C21 1.4027 . 1_555 ?
C21 F12 1.368 . 1_555 ?
C22 O8 1.2614 . 1_555 ?
C22 O7 1.2702(1) . 1_555 ?
C22 C23 1.5207(1) . 1_555 ?
C23 C24 1.3498 . 1_555 ?
C23 C28 1.3505 . 1_555 ?
C24 F13 1.3802 . 1_555 ?
C24 C25 1.4108 . 1_555 ?
C25 F14 1.3801 . 1_555 ?
C25 C26 1.3907 . 1_555 ?
C26 C27 1.3495 . 1_555 ?
C27 F15 1.3805 . 1_555 ?
C27 C28 1.4106 . 1_555 ?
C28 F16 1.3395 . 1_555 ?
N1 C29 1.15 . 1_555 ?
N2 C31 1.1499 . 1_555 ?
C29 C30 1.4146 . 1_555 ?
C30 C32 1.3999(1) . 1_555 ?
C30 C31 1.4232(1) . 1_555 ?
C32 C34 1.4114 . 2_565 ?
C32 C33 1.4303(1) . 1_555 ?
C33 C34 1.3804(1) . 1_555 ?
Ru1 O1 2.0492(1) . 1_555 ?
Ru1 O4 2.0612(1) . 2_555 ?
Ru1 O3 2.0689(1) . 1_555 ?
Ru1 O2 2.0716(1) . 2_555 ?
Ru1 Ru1 2.27 . 2_555 ?
Ru1 N1 2.4406 . 1_555 ?
Ru2 O7 2.0489(1) . 1_555 ?
Ru2 O5 2.0574 . 1_555 ?
Ru2 O6 2.0651 . 2_566 ?
Ru2 O8 2.0708(1) . 2_566 ?
Ru2 Ru2 2.2901(1) . 2_566 ?
Ru2 N2 2.3319(1) . 1_555 ?
Co1 C43 2.0842(1) . 1_555 ?
Co1 C39 2.0848(1) . 1_555 ?
Co1 C35 2.0852(1) . 1_555 ?
Co1 C37 2.0865(1) . 1_555 ?
Co1 C41 2.0879(1) . 1_555 ?
C35 C37 1.3914 . 1_555 ?
C35 C43 1.4003(1) . 1_555 ?
C35 C36 1.4898 . 1_555 ?
C37 C39 1.3949 . 1_555 ?
C37 C38 1.4898(1) . 1_555 ?
C39 C41 1.4386(1) . 1_555 ?
C39 C40 1.5101 . 1_555 ?
C41 C43 1.4232 . 1_555 ?
C41 C42 1.5104(1) . 1_555 ?
C43 C44 1.505 . 1_555 ?
N3 N4 1.0975 . 1_555 ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 122.998(2) 1_555 . 1_555 ?
O2 C1 C2 120.001(2) 1_555 . 1_555 ?
O1 C1 C2 116.9993(6) 1_555 . 1_555 ?
C3 C2 C7 118.819(3) 1_555 . 1_555 ?
C3 C2 C1 118.179(2) 1_555 . 1_555 ?
C7 C2 C1 123.003(1) 1_555 . 1_555 ?
C2 C3 F1 118.033(3) 1_555 . 1_555 ?
C2 C3 C4 118.963(2) 1_555 . 1_555 ?
F1 C3 C4 123.001(1) 1_555 . 1_555 ?
F2 C4 C5 117.218(3) 1_555 . 1_555 ?
F2 C4 C3 119.772(1) 1_555 . 1_555 ?
C5 C4 C3 123.001(1) 1_555 . 1_555 ?
C6 C5 C4 117.400(3) 1_555 . 1_555 ?
F3 C6 C5 118.677(3) 1_555 . 1_555 ?
F3 C6 C7 119.286(1) 1_555 . 1_555 ?
C5 C6 C7 122.037(1) 1_555 . 1_555 ?
F4 C7 C6 117.405(1) 1_555 . 1_555 ?
F4 C7 C2 122.823(2) 1_555 . 1_555 ?
C6 C7 C2 119.766(1) 1_555 . 1_555 ?
C1 O1 Ru1 117.0150(4) 1_555 . 1_555 ?
C1 O2 Ru1 120.345(2) 1_555 . 2_555 ?
O3 C8 O4 122.999(1) 1_555 . 1_555 ?
O3 C8 C9 118.797(2) 1_555 . 1_555 ?
O4 C8 C9 118.194(3) 1_555 . 1_555 ?
C10 C9 C14 118.951(2) 1_555 . 1_555 ?
C10 C9 C8 119.308(3) 1_555 . 1_555 ?
C14 C9 C8 121.737(1) 1_555 . 1_555 ?
C9 C10 F5 117.273(2) 1_555 . 1_555 ?
C9 C10 C11 119.755(3) 1_555 . 1_555 ?
F5 C10 C11 122.960(1) 1_555 . 1_555 ?
F6 C11 C12 117.000(2) 1_555 . 1_555 ?
F6 C11 C10 122.244(3) 1_555 . 1_555 ?
C12 C11 C10 120.747(1) 1_555 . 1_555 ?
C13 C12 C11 117.001(2) 1_555 . 1_555 ?
F7 C13 C14 117.753(2) 1_555 . 1_555 ?
F7 C13 C12 120.435(1) 1_555 . 1_555 ?
C14 C13 C12 121.812(3) 1_555 . 1_555 ?
C13 C14 F8 117.000(3) 1_555 . 1_555 ?
C13 C14 C9 121.720(1) 1_555 . 1_555 ?
F8 C14 C9 121.269(2) 1_555 . 1_555 ?
C8 O3 Ru1 116.999(2) 1_555 . 1_555 ?
C8 O4 Ru1 121.705(3) 1_555 . 2_555 ?
O5 C15 O6 123.739(3) 1_555 . 1_555 ?
O5 C15 C16 118.9167(8) 1_555 . 1_555 ?
O6 C15 C16 117.328(2) 1_555 . 1_555 ?
C17 C16 C21 118.739(2) 1_555 . 1_555 ?
C17 C16 C15 119.955(2) 1_555 . 1_555 ?
C21 C16 C15 121.290(1) 1_555 . 1_555 ?
F9 C17 C16 118.381(2) 1_555 . 1_555 ?
F9 C17 C18 122.503(1) 1_555 . 1_555 ?
C16 C17 C18 119.099(2) 1_555 . 1_555 ?
C19 C18 F10 118.072(2) 1_555 . 1_555 ?
C19 C18 C17 120.717(1) 1_555 . 1_555 ?
F10 C18 C17 121.194(2) 1_555 . 1_555 ?
C20 C19 C18 120.720(2) 1_555 . 1_555 ?
F11 C20 C19 117.001(2) 1_555 . 1_555 ?
F11 C20 C21 121.951(1) 1_555 . 1_555 ?
C19 C20 C21 121.041(2) 1_555 . 1_555 ?
F12 C21 C20 117.359(2) 1_555 . 1_555 ?
F12 C21 C16 122.967(2) 1_555 . 1_555 ?
C20 C21 C16 119.665(1) 1_555 . 1_555 ?
C15 O5 Ru2 117.0002(9) 1_555 . 1_555 ?
C15 O6 Ru2 120.376(2) 1_555 . 2_566 ?
O8 C22 O7 122.999(3) 1_555 . 1_555 ?
O8 C22 C23 119.997(3) 1_555 . 1_555 ?
O7 C22 C23 117.0009(2) 1_555 . 1_555 ?
C24 C23 C28 119.298(1) 1_555 . 1_555 ?
C24 C23 C22 120.729(1) 1_555 . 1_555 ?
C28 C23 C22 119.967(2) 1_555 . 1_555 ?
C23 C24 F13 116.999(1) 1_555 . 1_555 ?
C23 C24 C25 120.111(1) 1_555 . 1_555 ?
F13 C24 C25 122.887(2) 1_555 . 1_555 ?
F14 C25 C26 117.656(1) 1_555 . 1_555 ?
F14 C25 C24 121.902(1) 1_555 . 1_555 ?
C26 C25 C24 120.424(2) 1_555 . 1_555 ?
C27 C26 C25 118.572(1) 1_555 . 1_555 ?
C26 C27 F15 117.053(1) 1_555 . 1_555 ?
C26 C27 C28 119.945(1) 1_555 . 1_555 ?
F15 C27 C28 122.993(2) 1_555 . 1_555 ?
F16 C28 C23 116.999(2) 1_555 . 1_555 ?
F16 C28 C27 121.3636(9) 1_555 . 1_555 ?
C23 C28 C27 121.620(2) 1_555 . 1_555 ?
C22 O7 Ru2 120.1752(3) 1_555 . 1_555 ?
C22 O8 Ru2 118.261(3) 1_555 . 2_566 ?
C29 N1 Ru1 150.252(1) 1_555 . 1_555 ?
C31 N2 Ru2 145.054(2) 1_555 . 1_555 ?
N1 C29 C30 177.0059(2) 1_555 . 1_555 ?
C32 C30 C29 119.060(2) 1_555 . 1_555 ?
C32 C30 C31 120.837(3) 1_555 . 1_555 ?
C29 C30 C31 120.094(1) 1_555 . 1_555 ?
N2 C31 C30 177.6669(2) 1_555 . 1_555 ?
C30 C32 C34 118.080(2) 1_555 . 2_565 ?
C30 C32 C33 121.590(3) 1_555 . 1_555 ?
C34 C32 C33 120.314(1) 2_565 . 1_555 ?
C34 C33 C32 121.176(3) 1_555 . 1_555 ?
C33 C34 C32 118.495(2) 1_555 . 2_565 ?
C37 C35 C43 108.704(2) 1_555 . 1_555 ?
C37 C35 C36 127.295(3) 1_555 . 1_555 ?
C43 C35 C36 124.001(1) 1_555 . 1_555 ?
C35 C37 C39 108.811(3) 1_555 . 1_555 ?
C35 C37 C38 125.4986(5) 1_555 . 1_555 ?
C39 C37 C38 125.691(2) 1_555 . 1_555 ?
C37 C39 C40 128.000(2) 1_555 . 1_555 ?
C37 C39 H40A 104.753(3) 1_555 . 1_555 ?
C41 C39 C40 124.048(1) 1_555 . 1_555 ?
C43 C41 C39 106.310(2) 1_555 . 1_555 ?
C43 C41 C42 127.7053(5) 1_555 . 1_555 ?
C39 C41 C42 125.973(3) 1_555 . 1_555 ?
C35 C43 C41 108.2229(5) 1_555 . 1_555 ?
C35 C43 C44 124.718(2) 1_555 . 1_555 ?
C41 C43 C44 127.049(2) 1_555 . 1_555 ?
