#------------------------------------------------------------------------------
#$Date: 2016-01-15 10:02:46 +0200 (Fri, 15 Jan 2016) $
#$Revision: 174499 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/38/7223883.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7223883
loop_
_publ_author_name
'Metherell, Alexander'
'Ward, Michael D.'
_publ_section_title
;
 Stepwise synthesis of mixed-metal assemblies using pre-formed Ru(II)
 ‘complex ligands’ as building blocks
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA22694E
_journal_year                    2016
_chemical_formula_sum            'C296 H264 B11 Co4 F80 N80 Na O16 P6 Ru4'
_chemical_formula_weight         7685.58
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-06 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.3553(12)
_cell_length_b                   31.3553(12)
_cell_length_c                   21.7210(8)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.69
_cell_measurement_theta_min      2.26
_cell_volume                     21355.1(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_laue_measured_fraction_full 0.964
_diffrn_reflns_laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51397
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        23.499
_diffrn_reflns_theta_max         23.499
_diffrn_reflns_theta_min         0.918
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       cube
_exptl_crystal_F_000             7776
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3NO2, THF'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         15202
_refine_ls_number_restraints     832
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1603P)²+25.9254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2499
_reflns_Friedel_coverage         0.868
_reflns_friedel_fraction_full    0.966
_reflns_friedel_fraction_max     0.966
_reflns_number_gt                10893
_reflns_number_total             15202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra22694e2.cif
_cod_data_source_block           p421m_sq
_cod_original_cell_volume        21355.1(18)
_cod_database_code               7223883
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'-x+1/2, y+1/2, -z'
'y+1/2, x+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.50307(3) 0.72878(3) 0.17985(5) 0.0359(3) Uani 1 1 d . . . A 1
Co2 Co 0.73065(6) 0.48551(5) 0.27057(8) 0.0399(5) Uani 1 1 d . . . A 1
Na1 Na 0.5000 0.5000 0.0000 0.0304(19) Uani 1 4 d S T P B 1
N11A N 0.5193(2) 0.7821(2) 0.2310(4) 0.043(2) Uani 1 1 d G U . A 1
C12A C 0.4851(2) 0.8040(3) 0.2564(4) 0.047(3) Uani 1 1 d G U . A 1
C13A C 0.4923(3) 0.8396(3) 0.2932(4) 0.061(4) Uani 1 1 d G U . A 1
H13A H 0.4689 0.8546 0.3106 0.073 Uiso 1 1 calc R U . A 1
C14A C 0.5337(3) 0.8532(2) 0.3045(4) 0.068(4) Uani 1 1 d G U . A 1
H14A H 0.5387 0.8775 0.3296 0.081 Uiso 1 1 calc R U . A 1
C15A C 0.5680(2) 0.8312(3) 0.2791(5) 0.067(4) Uani 1 1 d G U . A 1
H15A H 0.5963 0.8405 0.2868 0.080 Uiso 1 1 calc R U . A 1
C16A C 0.5608(2) 0.7957(3) 0.2423(4) 0.058(4) Uani 1 1 d G U . A 1
H16A H 0.5842 0.7807 0.2249 0.069 Uiso 1 1 calc R U . A 1
N21A N 0.4016(2) 0.7380(2) 0.2042(4) 0.051(3) Uani 1 1 d G U . A 1
N22A N 0.4451(2) 0.7498(3) 0.2106(4) 0.048(3) Uani 1 1 d G U . A 1
C23A C 0.4468(2) 0.7878(3) 0.2462(4) 0.045(3) Uani 1 1 d G U . A 1
C24A C 0.4044(3) 0.7994(3) 0.2618(5) 0.058(4) Uani 1 1 d G U . A 1
H24A H 0.3962 0.8235 0.2854 0.069 Uiso 1 1 calc R U . A 1
C25A C 0.37648(19) 0.7686(3) 0.2358(5) 0.075(5) Uani 1 1 d G U . A 1
H25A H 0.3463 0.7686 0.2390 0.090 Uiso 1 1 calc R U . A 1
C31A C 0.3882(3) 0.6626(2) 0.2134(4) 0.046(3) Uani 1 1 d G U . A 1
C32A C 0.3784(3) 0.6240(3) 0.1853(3) 0.046(3) Uani 1 1 d G U . A 1
H32A H 0.3710 0.6233 0.1429 0.055 Uiso 1 1 calc R U . A 1
C33A C 0.3793(3) 0.5864(2) 0.2193(4) 0.054(3) Uani 1 1 d G U . A 1
C34A C 0.3900(3) 0.5875(2) 0.2813(4) 0.052(3) Uani 1 1 d G U . A 1
H34A H 0.3906 0.5618 0.3045 0.062 Uiso 1 1 calc R U . A 1
C35A C 0.3998(3) 0.6260(3) 0.3095(3) 0.051(3) Uani 1 1 d G U . A 1
H35A H 0.4072 0.6267 0.3519 0.061 Uiso 1 1 calc R U . A 1
C36A C 0.3989(3) 0.6636(2) 0.2755(4) 0.048(3) Uani 1 1 d G U . A 1
H36A H 0.4057 0.6900 0.2947 0.058 Uiso 1 1 calc R U . A 1
C26A C 0.3875(5) 0.7024(4) 0.1724(8) 0.057(3) Uani 1 1 d . U . A 1
H26A H 0.4060 0.6977 0.1360 0.069 Uiso 1 1 calc R U . A 1
H26B H 0.3581 0.7075 0.1575 0.069 Uiso 1 1 calc R U . A 1
N41A N 0.2755(2) 0.4591(2) 0.3275(4) 0.047(3) Uani 1 1 d G U . A 1
C42A C 0.3160(2) 0.4411(3) 0.3276(4) 0.044(3) Uani 1 1 d G U . A 1
C43A C 0.3239(2) 0.4042(3) 0.3613(5) 0.064(4) Uani 1 1 d G U . A 1
H43A H 0.3515 0.3919 0.3614 0.077 Uiso 1 1 calc R U . A 1
C44A C 0.2911(3) 0.3853(3) 0.3948(5) 0.080(5) Uani 1 1 d G U . A 1
H44A H 0.2965 0.3601 0.4177 0.095 Uiso 1 1 calc R U . A 1
C45A C 0.2506(3) 0.4033(3) 0.3946(5) 0.075(5) Uani 1 1 d G U . A 1
H45A H 0.2283 0.3904 0.4175 0.090 Uiso 1 1 calc R U . A 1
C46A C 0.2428(2) 0.4402(3) 0.3610(5) 0.058(4) Uani 1 1 d G U . A 1
H46A H 0.2151 0.4525 0.3609 0.070 Uiso 1 1 calc R U . A 1
N51A N 0.3695(2) 0.5094(2) 0.2222(4) 0.052(3) Uani 1 1 d G U . A 1
N52A N 0.33305(18) 0.4949(3) 0.2548(4) 0.045(2) Uani 1 1 d G U . A 1
C53A C 0.3458(3) 0.4604(3) 0.2931(4) 0.048(3) Uani 1 1 d G U . A 1
C54A C 0.3901(3) 0.4536(3) 0.2841(5) 0.054(3) Uani 1 1 d G U . A 1
H54A H 0.4070 0.4325 0.3039 0.065 Uiso 1 1 calc R U . A 1
C55A C 0.40479(18) 0.4838(3) 0.2403(5) 0.064(4) Uani 1 1 d G U . A 1
H55A H 0.4332 0.4865 0.2257 0.077 Uiso 1 1 calc R U . A 1
C56A C 0.3680(4) 0.5452(4) 0.1834(7) 0.050(3) Uani 1 1 d . U . A 1
H56A H 0.3391 0.5478 0.1656 0.059 Uiso 1 1 calc R U . A 1
H56B H 0.3885 0.5413 0.1491 0.059 Uiso 1 1 calc R U . A 1
N11B N 0.5009(2) 0.7699(2) 0.1038(3) 0.043(2) Uani 1 1 d G U . A 1
C12B C 0.5407(2) 0.7773(2) 0.0777(4) 0.037(3) Uani 1 1 d G U . A 1
C13B C 0.5454(2) 0.8079(3) 0.0319(4) 0.043(3) Uani 1 1 d G U . A 1
H13B H 0.5726 0.8130 0.0141 0.052 Uiso 1 1 calc R U . A 1
C14B C 0.5102(3) 0.8312(2) 0.0122(4) 0.054(4) Uani 1 1 d G U . A 1
H14B H 0.5133 0.8521 -0.0191 0.065 Uiso 1 1 calc R U . A 1
C15B C 0.4704(2) 0.8238(3) 0.0383(4) 0.052(3) Uani 1 1 d G U . A 1
H15B H 0.4463 0.8397 0.0248 0.063 Uiso 1 1 calc R U . A 1
C16B C 0.46575(19) 0.7932(3) 0.0841(4) 0.046(3) Uani 1 1 d G U . A 1
H16B H 0.4385 0.7882 0.1019 0.056 Uiso 1 1 calc R U . A 1
N21B N 0.6005(2) 0.6981(2) 0.1559(3) 0.039(2) Uani 1 1 d G U . A 1
N22B N 0.56364(18) 0.7233(2) 0.1451(3) 0.036(2) Uani 1 1 d G U . A 1
C23B C 0.5731(2) 0.7523(2) 0.0967(4) 0.038(3) Uani 1 1 d G U . A 1
C24B C 0.6157(2) 0.7449(3) 0.0776(3) 0.039(3) Uani 1 1 d G U . A 1
H24B H 0.6304 0.7598 0.0458 0.047 Uiso 1 1 calc R U . A 1
C25B C 0.63271(18) 0.7115(3) 0.1142(4) 0.038(3) Uani 1 1 d G U . A 1
H25B H 0.6607 0.7000 0.1113 0.045 Uiso 1 1 calc R U . A 1
C31B C 0.64656(19) 0.6496(2) 0.2079(4) 0.043(3) Uani 1 1 d G U . A 1
C32B C 0.6596(2) 0.6142(2) 0.1742(4) 0.038(3) Uani 1 1 d G U . A 1
H32B H 0.6399 0.5998 0.1482 0.046 Uiso 1 1 calc R U . A 1
C33B C 0.7014(2) 0.5998(2) 0.1787(4) 0.039(3) Uani 1 1 d G U . A 1
C34B C 0.73017(18) 0.6207(3) 0.2168(4) 0.044(3) Uani 1 1 d G U . A 1
H34B H 0.7587 0.6109 0.2198 0.053 Uiso 1 1 calc R U . A 1
C35B C 0.7172(2) 0.6561(3) 0.2505(4) 0.056(4) Uani 1 1 d G U . A 1
H35B H 0.7368 0.6704 0.2765 0.067 Uiso 1 1 calc R U . A 1
C36B C 0.6753(3) 0.6705(2) 0.2460(4) 0.055(4) Uani 1 1 d G U . A 1
H36B H 0.6664 0.6947 0.2690 0.066 Uiso 1 1 calc R U . A 1
C26B C 0.6015(4) 0.6667(4) 0.2013(6) 0.047(3) Uani 1 1 d . U . A 1
H26C H 0.5819 0.6432 0.1901 0.056 Uiso 1 1 calc R U . A 1
H26D H 0.5920 0.6789 0.2411 0.056 Uiso 1 1 calc R U . A 1
N41B N 0.7969(2) 0.4755(3) 0.2938(4) 0.062(3) Uani 1 1 d G U . A 1
C42B C 0.8261(3) 0.4961(4) 0.2560(4) 0.067(4) Uani 1 1 d G U . A 1
C43B C 0.8694(2) 0.4945(4) 0.2698(6) 0.097(6) Uani 1 1 d G U . A 1
H43B H 0.8893 0.5086 0.2439 0.117 Uiso 1 1 calc R U . A 1
C44B C 0.8834(2) 0.4723(4) 0.3213(6) 0.105(7) Uani 1 1 d G U . A 1
H44B H 0.9130 0.4712 0.3307 0.126 Uiso 1 1 calc R U . A 1
C45B C 0.8541(3) 0.4518(4) 0.3592(5) 0.088(5) Uani 1 1 d G U . A 1
H45B H 0.8637 0.4366 0.3944 0.106 Uiso 1 1 calc R U . A 1
C46B C 0.8109(3) 0.4534(3) 0.3454(4) 0.068(4) Uani 1 1 d G U . A 1
H46B H 0.7909 0.4393 0.3713 0.081 Uiso 1 1 calc R U . A 1
N51B N 0.7537(2) 0.5464(3) 0.1516(4) 0.049(3) Uani 1 1 d G U . A 1
N52B N 0.7637(2) 0.5211(3) 0.2038(4) 0.047(3) Uani 1 1 d G U . A 1
C53B C 0.8088(3) 0.5178(3) 0.2078(4) 0.063(4) Uani 1 1 d G U . A 1
C54B C 0.82666(19) 0.5411(4) 0.1581(5) 0.069(4) Uani 1 1 d G U . A 1
H54B H 0.8562 0.5443 0.1495 0.083 Uiso 1 1 calc R U . A 1
C55B C 0.7926(3) 0.5588(3) 0.1233(4) 0.061(4) Uani 1 1 d G U . A 1
H55B H 0.7954 0.5759 0.0874 0.073 Uiso 1 1 calc R U . A 1
C56B C 0.7128(4) 0.5619(4) 0.1414(7) 0.047(3) Uani 1 1 d . U . A 1
H56C H 0.6921 0.5389 0.1502 0.057 Uiso 1 1 calc R U . A 1
H56D H 0.7101 0.5694 0.0973 0.057 Uiso 1 1 calc R U . A 1
N11C N 0.5072(2) 0.6880(2) 0.2553(3) 0.042(2) Uani 1 1 d G U . A 1
C12C C 0.5015(3) 0.6449(2) 0.2428(3) 0.047(3) Uani 1 1 d G U . A 1
C13C C 0.5056(3) 0.61502(19) 0.2896(4) 0.055(3) Uani 1 1 d G U . A 1
H13C H 0.5018 0.5856 0.2811 0.066 Uiso 1 1 calc R U . A 1
C14C C 0.5154(3) 0.6282(3) 0.3491(4) 0.067(4) Uani 1 1 d G U . A 1
H14C H 0.5182 0.6078 0.3811 0.080 Uiso 1 1 calc R U . A 1
C15C C 0.5210(3) 0.6713(3) 0.3617(3) 0.069(4) Uani 1 1 d G U . A 1
H15C H 0.5277 0.6803 0.4023 0.083 Uiso 1 1 calc R U . A 1
C16C C 0.5169(3) 0.7012(2) 0.3148(4) 0.059(4) Uani 1 1 d G U . A 1
H16C H 0.5208 0.7307 0.3234 0.071 Uiso 1 1 calc R U . A 1
N21C N 0.4740(3) 0.6541(2) 0.0834(3) 0.049(3) Uani 1 1 d G U . A 1
N22C N 0.4875(3) 0.67046(17) 0.1412(3) 0.041(2) Uani 1 1 d G U . A 1
C23C C 0.4915(3) 0.6356(2) 0.1826(3) 0.044(3) Uani 1 1 d G U . A 1
C24C C 0.4805(3) 0.59780(17) 0.1504(4) 0.052(3) Uani 1 1 d G U . A 1
H24C H 0.4803 0.5698 0.1670 0.062 Uiso 1 1 calc R U . A 1
C25C C 0.4697(3) 0.6092(2) 0.0891(4) 0.060(4) Uani 1 1 d G U . A 1
H25C H 0.4611 0.5902 0.0575 0.072 Uiso 1 1 calc R U . A 1
C31C C 0.5179(2) 0.6839(3) 0.0016(4) 0.041(3) Uani 1 1 d G U . A 1
C32C C 0.5235(2) 0.7164(2) -0.0413(4) 0.041(3) Uani 1 1 d G U . A 1
H32C H 0.5011 0.7360 -0.0491 0.049 Uiso 1 1 calc R U . A 1
C33C C 0.5619(3) 0.7201(2) -0.0727(3) 0.044(3) Uani 1 1 d G U . A 1
C34C C 0.5948(2) 0.6914(3) -0.0613(4) 0.049(3) Uani 1 1 d G U . A 1
H34C H 0.6210 0.6939 -0.0827 0.059 Uiso 1 1 calc R U . A 1
C35C C 0.5891(2) 0.6589(2) -0.0184(4) 0.045(3) Uani 1 1 d G U . A 1
H35C H 0.6116 0.6393 -0.0106 0.054 Uiso 1 1 calc R U . A 1
C36C C 0.5507(3) 0.6552(2) 0.0130(3) 0.040(3) Uani 1 1 d G U . A 1
H36C H 0.5469 0.6330 0.0423 0.048 Uiso 1 1 calc R U . A 1
C26C C 0.4742(4) 0.6779(4) 0.0304(7) 0.047(3) Uani 1 1 d . U . A 1
H26E H 0.4621 0.7064 0.0397 0.056 Uiso 1 1 calc R U . A 1
H26F H 0.4553 0.6640 0.0000 0.056 Uiso 1 1 calc R U . A 1
N41C N 0.5578(2) 0.7098(3) -0.3384(3) 0.040(2) Uani 1 1 d G U . A 1
C42C C 0.6004(2) 0.7122(3) -0.3210(3) 0.052(3) Uani 1 1 d G U . A 1
C43C C 0.63224(19) 0.7005(3) -0.3623(4) 0.058(4) Uani 1 1 d G U . A 1
H43C H 0.6614 0.7022 -0.3504 0.069 Uiso 1 1 calc R U . A 1
C44C C 0.6214(3) 0.6863(3) -0.4209(4) 0.069(4) Uani 1 1 d G U . A 1
H44C H 0.6432 0.6783 -0.4491 0.083 Uiso 1 1 calc R U . A 1
C45C C 0.5788(3) 0.6839(3) -0.4382(3) 0.057(4) Uani 1 1 d G U . A 1
H45C H 0.5715 0.6742 -0.4783 0.068 Uiso 1 1 calc R U . A 1
C46C C 0.5470(2) 0.6956(3) -0.3970(4) 0.060(4) Uani 1 1 d G U . A 1
H46C H 0.5179 0.6939 -0.4088 0.072 Uiso 1 1 calc R U . A 1
N51C N 0.5926(2) 0.7488(3) -0.1675(3) 0.054(3) Uani 1 1 d G U . A 1
N52C N 0.57544(18) 0.7325(3) -0.2232(4) 0.041(2) Uani 1 1 d G U . A 1
C53C C 0.6098(3) 0.7248(3) -0.2642(3) 0.047(3) Uani 1 1 d G U . A 1
C54C C 0.64823(19) 0.7364(4) -0.2339(4) 0.059(4) Uani 1 1 d G U . A 1
H54C H 0.6762 0.7345 -0.2506 0.071 Uiso 1 1 calc R U . A 1
C55C C 0.6376(2) 0.7513(3) -0.1741(4) 0.063(4) Uani 1 1 d G U . A 1
H55C H 0.6571 0.7611 -0.1438 0.075 Uiso 1 1 calc R U . A 1
C56C C 0.5687(5) 0.7583(4) -0.1139(6) 0.051(3) Uani 1 1 d . U . A 1
H56E H 0.5405 0.7698 -0.1263 0.061 Uiso 1 1 calc R U . A 1
H56F H 0.5837 0.7808 -0.0903 0.061 Uiso 1 1 calc R U . A 1
P11 P 0.5000 0.5000 0.3730(5) 0.179(5) Uiso 1 2 d DS . P C 1
F11 F 0.4629(4) 0.5347(5) 0.3739(6) 0.198(8) Uiso 1 1 d D . . C 1
F12 F 0.5347(5) 0.5369(6) 0.3726(7) 0.259(11) Uiso 1 1 d D . . C 1
F13 F 0.5000 0.5000 0.3014(6) 0.156(7) Uiso 1 2 d DS . P C 1
F14 F 0.5000 0.5000 0.4453(7) 0.291(17) Uiso 1 2 d DS . P C 1
P21 P 0.7605(2) 0.7395(2) 0.4157(5) 0.134(4) Uiso 1 2 d DS . P D 1
F21 F 0.7754(5) 0.7772(3) 0.3727(6) 0.152(5) Uiso 1 1 d D . . D 1
F22 F 0.7293(4) 0.7707(4) 0.4505(9) 0.33(2) Uiso 1 2 d DS . P D 1
F23 F 0.7460(8) 0.7018(5) 0.4594(10) 0.324(15) Uiso 1 1 d D . . D 1
F24 F 0.7919(3) 0.7081(3) 0.3811(10) 0.259(16) Uiso 1 2 d DS . P D 1
B31 B 0.5733(4) 0.5377(4) 0.0860(7) 0.106(2) Uani 1 1 d D U . B 1
F31 F 0.5534(3) 0.5012(3) 0.1047(5) 0.105(2) Uani 1 1 d D U . B 1
F32 F 0.5566(3) 0.5495(3) 0.0305(4) 0.106(2) Uani 1 1 d D U . B 1
F33 F 0.6160(3) 0.5324(3) 0.0850(5) 0.106(2) Uani 1 1 d D U . B 1
F34 F 0.5661(4) 0.5705(3) 0.1293(5) 0.112(2) Uani 1 1 d D U . B 1
B41 B 0.6754(4) 0.8246(4) 0.9846(10) 0.140(4) Uiso 1 2 d DS U P E 1
F41 F 0.6498(4) 0.7972(4) 0.9525(6) 0.129(4) Uiso 1 1 d D U . E 1
F42 F 0.6492(3) 0.8508(3) 1.0190(8) 0.141(5) Uiso 1 2 d DS U P E 1
F43 F 0.7003(4) 0.7997(4) 1.0236(9) 0.151(5) Uiso 1 2 d DS U P E 1
P51 P 0.9049(3) 0.5951(3) 0.6005(6) 0.101(5) Uiso 0.5 2 d DS . P F 1
F51 F 0.9548(4) 0.5958(8) 0.6036(8) 0.133(9) Uiso 0.5 1 d D . P F 1
F52 F 0.9045(9) 0.6459(5) 0.5970(11) 0.34(3) Uiso 0.5 1 d D . P F 1
F53 F 0.9019(5) 0.5981(5) 0.6727(7) 0.078(7) Uiso 0.5 2 d DS . P F 1
F54 F 0.9066(7) 0.5934(7) 0.5280(7) 0.150 Uiso 0.5 2 d DS U P F 1
P61 P 0.8892(3) 0.3892(3) 0.5408(6) 0.080(4) Uiso 0.5 2 d DS . P . .
F61 F 0.9078(5) 0.4078(5) 0.4784(9) 0.124(12) Uiso 0.5 2 d DS . P . .
F62 F 0.9218(6) 0.3519(6) 0.5383(9) 0.130(9) Uiso 0.5 1 d D . P . .
F63 F 0.9196(5) 0.4196(5) 0.5784(11) 0.162(17) Uiso 0.5 2 d DS . P . .
F64 F 0.8708(6) 0.3708(6) 0.6033(9) 0.129(13) Uiso 0.5 2 d DS . P . .
F65 F 0.8588(4) 0.3588(4) 0.5036(11) 0.150 Uiso 0.5 2 d DS U P . .
B71 B 0.2702(4) 0.7702(4) 0.3285(10) 0.066(4) Uiso 0.5 2 d DS U P . .
F71 F 0.3012(3) 0.8012(3) 0.3166(9) 0.054(4) Uiso 0.5 2 d DS U P . .
F72 F 0.2313(4) 0.7884(5) 0.3109(7) 0.069(4) Uiso 0.5 1 d D U P . .
F73 F 0.2664(5) 0.7664(5) 0.3924(8) 0.078(5) Uiso 0.5 2 d DS U P . .
C21S C 0.9893(9) 0.6762(7) 0.5263(14) 0.164(11) Uiso 1 1 d D U . . .
H21A H 1.0105 0.6540 0.5347 0.246 Uiso 1 1 calc R U . . .
H21B H 0.9766 0.6714 0.4857 0.246 Uiso 1 1 calc R U . . .
H21C H 0.9669 0.6752 0.5578 0.246 Uiso 1 1 calc R U . . .
N21S N 1.0099(6) 0.7178(6) 0.5276(9) 0.112(6) Uiso 1 1 d D U . . .
O21S O 1.0183(7) 0.7320(7) 0.4761(10) 0.174(8) Uiso 1 1 d D U . . .
O22S O 1.0262(7) 0.7300(7) 0.5757(9) 0.165(7) Uiso 1 1 d D U . . .
O41S O 0.6237(4) 0.6869(4) 0.4135(6) 0.086(4) Uiso 1 1 d D U . . .
C41S C 0.6279(6) 0.7600(5) 0.4316(9) 0.095(6) Uiso 1 1 d D U . . .
H41A H 0.6008 0.7690 0.4496 0.143 Uiso 1 1 calc R U . . .
H41B H 0.6398 0.7832 0.4069 0.143 Uiso 1 1 calc R U . . .
H41C H 0.6479 0.7525 0.4645 0.143 Uiso 1 1 calc R U . . .
O42S O 0.6125(4) 0.7323(4) 0.3382(5) 0.079(3) Uiso 1 1 d D U . . .
N41S N 0.6209(4) 0.7228(4) 0.3924(6) 0.064(3) Uiso 1 1 d D U . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N22A Ru1 N22B 165.9(3) . .
N22A Ru1 N11A 77.4(3) . .
N22B Ru1 N11A 92.1(3) . .
N22A Ru1 N22C 102.0(3) . .
N22B Ru1 N22C 89.8(3) . .
N11A Ru1 N22C 171.3(3) . .
N22A Ru1 N11C 89.8(3) . .
N22B Ru1 N11C 100.5(3) . .
N11A Ru1 N11C 93.3(3) . .
N22C Ru1 N11C 78.0(3) . .
N22A Ru1 N11B 91.7(3) . .
N22B Ru1 N11B 77.9(3) . .
N11A Ru1 N11B 86.2(3) . .
N22C Ru1 N11B 102.5(3) . .
N11C Ru1 N11B 178.3(3) . .
N52B Co2 N41C 167.6(3) . 2_565
N52B Co2 N52A 101.5(16) . 3_665
N41C Co2 N52A 90.4(16) 2_565 3_665
N52B Co2 N41A 90.7(3) . 3_665
N41C Co2 N41A 95.3(3) 2_565 3_665
N52A Co2 N41A 76.8(13) 3_665 3_665
N52B Co2 N41B 76.4(3) . .
N41C Co2 N41B 92.4(3) 2_565 .
N52A Co2 N41B 170.6(13) 3_665 .
N41A Co2 N41B 94.0(3) 3_665 .
N52B Co2 N52C 97(3) . 2_565
N41C Co2 N52C 77(3) 2_565 2_565
N52A Co2 N52C 102(2) 3_665 2_565
N41A Co2 N52C 172(3) 3_665 2_565
N41B Co2 N52C 87.6(16) . 2_565
F32 Na1 F32 94.19(12) 3_665 4_655
F32 Na1 F32 94.19(12) 3_665 2_565
F32 Na1 F32 148.6(5) 4_655 2_565
F32 Na1 F32 148.6(5) 3_665 .
F32 Na1 F32 94.19(12) 4_655 .
F32 Na1 F32 94.19(12) 2_565 .
F32 Na1 F31 102.7(3) 3_665 .
F32 Na1 F31 125.7(3) 4_655 .
F32 Na1 F31 81.4(3) 2_565 .
F32 Na1 F31 49.0(2) . .
F32 Na1 F31 81.4(3) 3_665 2_565
F32 Na1 F31 102.7(3) 4_655 2_565
F32 Na1 F31 49.0(2) 2_565 2_565
F32 Na1 F31 125.7(3) . 2_565
F31 Na1 F31 130.4(3) . 2_565
F32 Na1 F31 49.0(2) 3_665 3_665
F32 Na1 F31 81.4(3) 4_655 3_665
F32 Na1 F31 125.7(3) 2_565 3_665
F32 Na1 F31 102.7(3) . 3_665
F31 Na1 F31 72.7(4) . 3_665
F31 Na1 F31 130.4(3) 2_565 3_665
F32 Na1 F31 125.7(3) 3_665 4_655
F32 Na1 F31 49.0(2) 4_655 4_655
F32 Na1 F31 102.7(3) 2_565 4_655
F32 Na1 F31 81.4(3) . 4_655
F31 Na1 F31 130.4(3) . 4_655
F31 Na1 F31 72.7(4) 2_565 4_655
F31 Na1 F31 130.4(3) 3_665 4_655
C12A N11A C16A 120.0 . .
C12A N11A Ru1 115.0(4) . .
C16A N11A Ru1 124.9(4) . .
C23A C12A C13A 123.6(7) . .
C23A C12A N11A 116.3(7) . .
C13A C12A N11A 120.0 . .
C14A C13A C12A 120.0 . .
C14A C13A H13A 120.0 . .
C12A C13A H13A 120.0 . .
C13A C14A C15A 120.0 . .
C13A C14A H14A 120.0 . .
C15A C14A H14A 120.0 . .
C16A C15A C14A 120.0 . .
C16A C15A H15A 120.0 . .
C14A C15A H15A 120.0 . .
C15A C16A N11A 120.0 . .
C15A C16A H16A 120.0 . .
N11A C16A H16A 120.0 . .
C26A N21A C25A 127.5(8) . .
C26A N21A N22A 124.5(8) . .
C25A N21A N22A 108.0 . .
N21A N22A C23A 108.0 . .
N21A N22A Ru1 137.4(5) . .
C23A N22A Ru1 114.5(5) . .
C12A C23A C24A 135.3(7) . .
C12A C23A N22A 116.7(7) . .
C24A C23A N22A 108.0 . .
C23A C24A C25A 108.0 . .
C23A C24A H24A 126.0 . .
C25A C24A H24A 126.0 . .
C24A C25A N21A 108.0 . .
C24A C25A H25A 126.0 . .
N21A C25A H25A 126.0 . .
C32A C31A C36A 120.0 . .
C32A C31A C26A 116.7(8) . .
C36A C31A C26A 123.3(8) . .
C31A C32A C33A 120.0 . .
C31A C32A H32A 120.0 . .
C33A C32A H32A 120.0 . .
C34A C33A C32A 120.0 . .
C34A C33A C56A 124.1(7) . .
C32A C33A C56A 115.9(7) . .
C33A C34A C35A 120.0 . .
C33A C34A H34A 120.0 . .
C35A C34A H34A 120.0 . .
C34A C35A C36A 120.0 . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C35A C36A C31A 120.0 . .
C35A C36A H36A 120.0 . .
C31A C36A H36A 120.0 . .
N21A C26A C31A 111.2(12) . .
N21A C26A H26A 109.4 . .
C31A C26A H26A 109.4 . .
N21A C26A H26B 109.4 . .
C31A C26A H26B 109.4 . .
H26A C26A H26B 108.0 . .
C42A N41A C46A 120.0 . .
C42A N41A Co2 114.4(4) . 3_665
C46A N41A Co2 125.5(4) . 3_665
C53A C42A C43A 123.2(7) . .
C53A C42A N41A 116.7(7) . .
C43A C42A N41A 120.0 . .
C42A C43A C44A 120.0 . .
C42A C43A H43A 120.0 . .
C44A C43A H43A 120.0 . .
C43A C44A C45A 120.0 . .
C43A C44A H44A 120.0 . .
C45A C44A H44A 120.0 . .
C46A C45A C44A 120.0 . .
C46A C45A H45A 120.0 . .
C44A C45A H45A 120.0 . .
C45A C46A N41A 120.0 . .
C45A C46A H46A 120.0 . .
N41A C46A H46A 120.0 . .
C56A N51A C55A 130.0(8) . .
C56A N51A N52A 121.8(8) . .
C55A N51A N52A 108.0 . .
N51A N52A C53A 108.0 . .
N51A N52A Co2 138.4(5) . 3_665
C53A N52A Co2 113.0(5) . 3_665
C42A C53A C54A 133.5(7) . .
C42A C53A N52A 118.5(7) . .
C54A C53A N52A 108.0 . .
C55A C54A C53A 108.0 . .
C55A C54A H54A 126.0 . .
C53A C54A H54A 126.0 . .
N51A C55A C54A 108.0 . .
N51A C55A H55A 126.0 . .
C54A C55A H55A 126.0 . .
N51A C56A C33A 111.0(10) . .
N51A C56A H56A 109.4 . .
C33A C56A H56A 109.4 . .
N51A C56A H56B 109.4 . .
C33A C56A H56B 109.4 . .
H56A C56A H56B 108.0 . .
C12B N11B C16B 120.0 . .
C12B N11B Ru1 113.2(4) . .
C16B N11B Ru1 126.2(4) . .
C23B C12B N11B 117.0(6) . .
C23B C12B C13B 122.9(6) . .
N11B C12B C13B 120.0 . .
C12B C13B C14B 120.0 . .
C12B C13B H13B 120.0 . .
C14B C13B H13B 120.0 . .
C15B C14B C13B 120.0 . .
C15B C14B H14B 120.0 . .
C13B C14B H14B 120.0 . .
C16B C15B C14B 120.0 . .
C16B C15B H15B 120.0 . .
C14B C15B H15B 120.0 . .
C15B C16B N11B 120.0 . .
C15B C16B H16B 120.0 . .
N11B C16B H16B 120.0 . .
C26B N21B N22B 122.0(7) . .
C26B N21B C25B 130.0(7) . .
N22B N21B C25B 108.0 . .
N21B N22B C23B 108.0 . .
N21B N22B Ru1 137.7(4) . .
C23B N22B Ru1 114.3(4) . .
C12B C23B N22B 116.3(6) . .
C12B C23B C24B 135.6(6) . .
N22B C23B C24B 108.0 . .
C25B C24B C23B 108.0 . .
C25B C24B H24B 126.0 . .
C23B C24B H24B 126.0 . .
C24B C25B N21B 108.0 . .
C24B C25B H25B 126.0 . .
N21B C25B H25B 126.0 . .
C32B C31B C36B 120.0 . .
C32B C31B C26B 120.5(8) . .
C36B C31B C26B 119.5(8) . .
C33B C32B C31B 120.0 . .
C33B C32B H32B 120.0 . .
C31B C32B H32B 120.0 . .
C34B C33B C32B 120.0 . .
C34B C33B C56B 123.2(7) . .
C32B C33B C56B 116.8(7) . .
C33B C34B C35B 120.0 . .
C33B C34B H34B 120.0 . .
C35B C34B H34B 120.0 . .
C34B C35B C36B 120.0 . .
C34B C35B H35B 120.0 . .
C36B C35B H35B 120.0 . .
C35B C36B C31B 120.0 . .
C35B C36B H36B 120.0 . .
C31B C36B H36B 120.0 . .
N21B C26B C31B 109.8(10) . .
N21B C26B H26C 109.7 . .
C31B C26B H26C 109.7 . .
N21B C26B H26D 109.7 . .
C31B C26B H26D 109.7 . .
H26C C26B H26D 108.2 . .
C42B N41B C46B 120.0 . .
C42B N41B Co2 115.4(5) . .
C46B N41B Co2 124.4(5) . .
C53B C42B N41B 115.1(7) . .
C53B C42B C43B 124.9(7) . .
N41B C42B C43B 120.0 . .
C44B C43B C42B 120.0 . .
C44B C43B H43B 120.0 . .
C42B C43B H43B 120.0 . .
C43B C44B C45B 120.0 . .
C43B C44B H44B 120.0 . .
C45B C44B H44B 120.0 . .
C44B C45B C46B 120.0 . .
C44B C45B H45B 120.0 . .
C46B C45B H45B 120.0 . .
C45B C46B N41B 120.0 . .
C45B C46B H46B 120.0 . .
N41B C46B H46B 120.0 . .
C56B N51B N52B 121.9(8) . .
C56B N51B C55B 128.9(8) . .
N52B N51B C55B 108.0 . .
N51B N52B C53B 108.0 . .
N51B N52B Co2 137.6(5) . .
C53B N52B Co2 114.3(5) . .
C42B C53B N52B 118.6(8) . .
C42B C53B C54B 133.3(8) . .
N52B C53B C54B 108.0 . .
C53B C54B C55B 108.0 . .
C53B C54B H54B 126.0 . .
C55B C54B H54B 126.0 . .
N51B C55B C54B 108.0 . .
N51B C55B H55B 126.0 . .
C54B C55B H55B 126.0 . .
N51B C56B C33B 114.7(11) . .
N51B C56B H56C 108.6 . .
C33B C56B H56C 108.6 . .
N51B C56B H56D 108.6 . .
C33B C56B H56D 108.6 . .
H56C C56B H56D 107.6 . .
C12C N11C C16C 120.0 . .
C12C N11C Ru1 115.7(4) . .
C16C N11C Ru1 124.2(4) . .
C23C C12C N11C 114.9(6) . .
C23C C12C C13C 125.1(6) . .
N11C C12C C13C 120.0 . .
C12C C13C C14C 120.0 . .
C12C C13C H13C 120.0 . .
C14C C13C H13C 120.0 . .
C15C C14C C13C 120.0 . .
C15C C14C H14C 120.0 . .
C13C C14C H14C 120.0 . .
C16C C15C C14C 120.0 . .
C16C C15C H15C 120.0 . .
C14C C15C H15C 120.0 . .
C15C C16C N11C 120.0 . .
C15C C16C H16C 120.0 . .
N11C C16C H16C 120.0 . .
C26C N21C N22C 123.0(8) . .
C26C N21C C25C 127.8(8) . .
N22C N21C C25C 108.0 . .
N21C N22C C23C 108.0 . .
N21C N22C Ru1 138.3(4) . .
C23C N22C Ru1 113.7(4) . .
C12C C23C C24C 134.5(6) . .
C12C C23C N22C 117.3(6) . .
C24C C23C N22C 108.0 . .
C23C C24C C25C 108.0 . .
C23C C24C H24C 126.0 . .
C25C C24C H24C 126.0 . .
C24C C25C N21C 108.0 . .
C24C C25C H25C 126.0 . .
N21C C25C H25C 126.0 . .
C32C C31C C36C 120.0 . .
C32C C31C C26C 118.8(7) . .
C36C C31C C26C 120.9(7) . .
C33C C32C C31C 120.0 . .
C33C C32C H32C 120.0 . .
C31C C32C H32C 120.0 . .
C34C C33C C32C 120.0 . .
C34C C33C C56C 121.1(7) . .
C32C C33C C56C 118.6(7) . .
C33C C34C C35C 120.0 . .
C33C C34C H34C 120.0 . .
C35C C34C H34C 120.0 . .
C34C C35C C36C 120.0 . .
C34C C35C H35C 120.0 . .
C36C C35C H35C 120.0 . .
C35C C36C C31C 120.0 . .
C35C C36C H36C 120.0 . .
C31C C36C H36C 120.0 . .
N21C C26C C31C 114.7(11) . .
N21C C26C H26E 108.6 . .
C31C C26C H26E 108.6 . .
N21C C26C H26F 108.6 . .
C31C C26C H26F 108.6 . .
H26E C26C H26F 107.6 . .
C42C N41C C46C 120.0 . .
C42C N41C Co2 114.4(4) . 4_655
C46C N41C Co2 125.6(4) . 4_655
C53C C42C N41C 118.8(6) . .
C53C C42C C43C 121.2(6) . .
N41C C42C C43C 120.0 . .
C44C C43C C42C 120.0 . .
C44C C43C H43C 120.0 . .
C42C C43C H43C 120.0 . .
C43C C44C C45C 120.0 . .
C43C C44C H44C 120.0 . .
C45C C44C H44C 120.0 . .
C46C C45C C44C 120.0 . .
C46C C45C H45C 120.0 . .
C44C C45C H45C 120.0 . .
C45C C46C N41C 120.0 . .
C45C C46C H46C 120.0 . .
N41C C46C H46C 120.0 . .
C56C N51C N52C 125.2(8) . .
C56C N51C C55C 126.7(8) . .
N52C N51C C55C 108.0 . .
N51C N52C C53C 108.0 . .
N51C N52C Co2 138.2(5) . 4_655
C53C N52C Co2 111.5(4) . 4_655
C42C C53C C54C 134.1(7) . .
C42C C53C N52C 117.7(7) . .
C54C C53C N52C 108.0 . .
C53C C54C C55C 108.0 . .
C53C C54C H54C 126.0 . .
C55C C54C H54C 126.0 . .
C54C C55C N51C 108.0 . .
C54C C55C H55C 126.0 . .
N51C C55C H55C 126.0 . .
N51C C56C C33C 113.3(11) . .
N51C C56C H56E 108.9 . .
C33C C56C H56E 108.9 . .
N51C C56C H56F 108.9 . .
C33C C56C H56F 108.9 . .
H56E C56C H56F 107.7 . .
F13 P11 F14 180.0 . .
F13 P11 F12 89.7(6) . .
F14 P11 F12 90.3(6) . .
F13 P11 F12 89.7(6) . 3_665
F14 P11 F12 90.3(6) . 3_665
F12 P11 F12 179.3(11) . 3_665
F13 P11 F11 90.7(5) . 3_665
F14 P11 F11 89.3(5) . 3_665
F12 P11 F11 89.9(7) . 3_665
F12 P11 F11 90.1(7) 3_665 3_665
F13 P11 F11 90.7(5) . .
F14 P11 F11 89.3(5) . .
F12 P11 F11 90.1(7) . .
F12 P11 F11 89.9(7) 3_665 .
F11 P11 F11 178.6(11) 3_665 .
F21 P21 F21 95.3(13) . 6_665
F21 P21 F22 90.1(4) . .
F21 P21 F22 90.1(4) 6_665 .
F21 P21 F24 90.0(4) . .
F21 P21 F24 90.0(4) 6_665 .
F22 P21 F24 179.8(8) . .
F21 P21 F23 179.3(16) . .
F21 P21 F23 85.3(12) 6_665 .
F22 P21 F23 89.9(4) . .
F24 P21 F23 90.0(4) . .
F21 P21 F23 85.3(12) . 6_665
F21 P21 F23 179.3(16) 6_665 6_665
F22 P21 F23 89.9(4) . 6_665
F24 P21 F23 90.0(4) . 6_665
F23 P21 F23 94(2) . 6_665
F33 B31 F31 110.8(11) . .
F33 B31 F32 113.5(11) . .
F31 B31 F32 108.4(10) . .
F33 B31 F34 105.0(10) . .
F31 B31 F34 109.9(11) . .
F32 B31 F34 109.1(10) . .
B31 F31 Na1 92.5(7) . .
B31 F32 Na1 110.0(8) . .
F41 B41 F41 118.5(19) 6_665 .
F41 B41 F42 107.5(9) 6_665 .
F41 B41 F42 107.5(9) . .
F41 B41 F43 106.7(9) 6_665 .
F41 B41 F43 106.7(9) . .
F42 B41 F43 109.8(14) . .
F51 P51 F51 92(2) 6_665 .
F51 P51 F53 90.9(5) 6_665 .
F51 P51 F53 90.9(5) . .
F51 P51 F54 90.6(5) 6_665 .
F51 P51 F54 90.6(5) . .
F53 P51 F54 177.8(11) . .
F51 P51 F52 179(2) 6_665 .
F51 P51 F52 89.7(6) . .
F53 P51 F52 89.3(5) . .
F54 P51 F52 89.2(5) . .
F51 P51 F52 89.7(6) 6_665 6_665
F51 P51 F52 179(2) . 6_665
F53 P51 F52 89.3(5) . 6_665
F54 P51 F52 89.2(5) . 6_665
F52 P51 F52 89(2) . 6_665
F62 P61 F62 171(2) . 8_545
F62 P61 F65 85.7(11) . .
F62 P61 F65 85.7(11) 8_545 .
F62 P61 F63 94.3(11) . .
F62 P61 F63 94.3(11) 8_545 .
F65 P61 F63 179.8(12) . .
F62 P61 F64 89.8(6) . .
F62 P61 F64 89.8(6) 8_545 .
F65 P61 F64 90.0(8) . .
F63 P61 F64 89.9(8) . .
F62 P61 F61 90.3(6) . .
F62 P61 F61 90.3(6) 8_545 .
F65 P61 F61 90.4(8) . .
F63 P61 F61 89.7(8) . .
F64 P61 F61 179.6(11) . .
F71 B71 F73 107.7(13) . .
F71 B71 F72 105.8(9) . 8_455
F73 B71 F72 103.3(9) . 8_455
F71 B71 F72 105.8(9) . .
F73 B71 F72 103.3(9) . .
F72 B71 F72 130(2) 8_455 .
N21S C21S H21A 109.5 . .
N21S C21S H21B 109.5 . .
H21A C21S H21B 109.5 . .
N21S C21S H21C 109.5 . .
H21A C21S H21C 109.5 . .
H21B C21S H21C 109.5 . .
O22S N21S O21S 125(2) . .
O22S N21S C21S 119(2) . .
O21S N21S C21S 114(2) . .
N41S C41S H41A 109.5 . .
N41S C41S H41B 109.5 . .
H41A C41S H41B 109.5 . .
N41S C41S H41C 109.5 . .
H41A C41S H41C 109.5 . .
H41B C41S H41C 109.5 . .
O41S N41S O42S 126.3(14) . .
O41S N41S C41S 120.5(14) . .
O42S N41S C41S 113.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N22A 2.045(6) .
Ru1 N22B 2.051(5) .
Ru1 N11A 2.069(6) .
Ru1 N22C 2.070(6) .
Ru1 N11C 2.083(6) .
Ru1 N11B 2.098(5) .
Co2 N52B 2.102(7) .
Co2 N41C 2.108(6) 2_565
Co2 N52A 2.12(2) 3_665
Co2 N41A 2.141(6) 3_665
Co2 N41B 2.159(7) .
Co2 N52C 2.17(8) 2_565
Na1 F32 2.450(10) 3_665
Na1 F32 2.450(10) 4_655
Na1 F32 2.450(10) 2_565
Na1 F32 2.450(10) .
Na1 F31 2.823(10) .
Na1 F31 2.823(10) 2_565
Na1 F31 2.823(10) 3_665
Na1 F31 2.823(10) 4_655
N11A C12A 1.3900 .
N11A C16A 1.3900 .
C12A C23A 1.321(9) .
C12A C13A 1.3900 .
C13A C14A 1.3900 .
C13A H13A 0.9500 .
C14A C15A 1.3900 .
C14A H14A 0.9500 .
C15A C16A 1.3900 .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
N21A C26A 1.384(16) .
N21A C25A 1.4200 .
N21A N22A 1.4200 .
N22A C23A 1.4200 .
C23A C24A 1.4200 .
C24A C25A 1.4200 .
C24A H24A 0.9500 .
C25A H25A 0.9500 .
C31A C32A 1.3900 .
C31A C36A 1.3900 .
C31A C26A 1.535(16) .
C32A C33A 1.3900 .
C32A H32A 0.9500 .
C33A C34A 1.3900 .
C33A C56A 1.551(14) .
C34A C35A 1.3900 .
C34A H34A 0.9500 .
C35A C36A 1.3900 .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
N41A C42A 1.3900 .
N41A C46A 1.3900 .
N41A Co2 2.141(6) 3_665
C42A C53A 1.341(9) .
C42A C43A 1.3900 .
C43A C44A 1.3900 .
C43A H43A 0.9500 .
C44A C45A 1.3900 .
C44A H44A 0.9500 .
C45A C46A 1.3900 .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
N51A C56A 1.405(15) .
N51A C55A 1.4200 .
N51A N52A 1.4200 .
N52A C53A 1.4200 .
N52A Co2 2.118(6) 3_665
C53A C54A 1.4200 .
C54A C55A 1.4200 .
C54A H54A 0.9500 .
C55A H55A 0.9500 .
C56A H56A 0.9900 .
C56A H56B 0.9900 .
N11B C12B 1.3900 .
N11B C16B 1.3900 .
C12B C23B 1.347(8) .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C13B H13B 0.9500 .
C14B C15B 1.3900 .
C14B H14B 0.9500 .
C15B C16B 1.3900 .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
N21B C26B 1.394(13) .
N21B N22B 1.4200 .
N21B C25B 1.4200 .
N22B C23B 1.4200 .
C23B C24B 1.4200 .
C24B C25B 1.4200 .
C24B H24B 0.9500 .
C25B H25B 0.9500 .
C31B C32B 1.3900 .
C31B C36B 1.3900 .
C31B C26B 1.517(14) .
C32B C33B 1.3900 .
C32B H32B 0.9500 .
C33B C34B 1.3900 .
C33B C56B 1.481(15) .
C34B C35B 1.3900 .
C34B H34B 0.9500 .
C35B C36B 1.3900 .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
N41B C42B 1.3900 .
N41B C46B 1.3900 .
C42B C53B 1.361(10) .
C42B C43B 1.3900 .
C43B C44B 1.3900 .
C43B H43B 0.9500 .
C44B C45B 1.3900 .
C44B H44B 0.9500 .
C45B C46B 1.3900 .
C45B H45B 0.9500 .
C46B H46B 0.9500 .
N51B C56B 1.389(14) .
N51B N52B 1.4200 .
N51B C55B 1.4200 .
N52B C53B 1.4200 .
C53B C54B 1.4200 .
C54B C55B 1.4200 .
C54B H54B 0.9500 .
C55B H55B 0.9500 .
C56B H56C 0.9900 .
C56B H56D 0.9900 .
N11C C12C 1.3900 .
N11C C16C 1.3900 .
C12C C23C 1.375(9) .
C12C C13C 1.3900 .
C13C C14C 1.3900 .
C13C H13C 0.9500 .
C14C C15C 1.3900 .
C14C H14C 0.9500 .
C15C C16C 1.3900 .
C15C H15C 0.9500 .
C16C H16C 0.9500 .
N21C C26C 1.372(15) .
N21C N22C 1.4200 .
N21C C25C 1.4200 .
N22C C23C 1.4200 .
C23C C24C 1.4200 .
C24C C25C 1.4200 .
C24C H24C 0.9500 .
C25C H25C 0.9500 .
C31C C32C 1.3900 .
C31C C36C 1.3900 .
C31C C26C 1.517(14) .
C32C C33C 1.3900 .
C32C H32C 0.9500 .
C33C C34C 1.3900 .
C33C C56C 1.510(15) .
C34C C35C 1.3900 .
C34C H34C 0.9500 .
C35C C36C 1.3900 .
C35C H35C 0.9500 .
C36C H36C 0.9500 .
C26C H26E 0.9900 .
C26C H26F 0.9900 .
N41C C42C 1.3900 .
N41C C46C 1.3900 .
N41C Co2 2.108(6) 4_655
C42C C53C 1.328(9) .
C42C C43C 1.3900 .
C43C C44C 1.3900 .
C43C H43C 0.9500 .
C44C C45C 1.3900 .
C44C H44C 0.9500 .
C45C C46C 1.3900 .
C45C H45C 0.9500 .
C46C H46C 0.9500 .
N51C C56C 1.416(15) .
N51C N52C 1.4200 .
N51C C55C 1.4200 .
N52C C53C 1.4200 .
N52C Co2 2.171(6) 4_655
C53C C54C 1.4200 .
C54C C55C 1.4200 .
C54C H54C 0.9500 .
C55C H55C 0.9500 .
C56C H56E 0.9900 .
C56C H56F 0.9900 .
P11 F13 1.555(11) .
P11 F14 1.571(12) .
P11 F12 1.588(10) .
P11 F12 1.588(10) 3_665
P11 F11 1.594(9) 3_665
P11 F11 1.594(9) .
P21 F21 1.578(5) .
P21 F21 1.578(5) 6_665
P21 F22 1.580(5) .
P21 F24 1.580(5) .
P21 F23 1.582(5) .
P21 F23 1.582(5) 6_665
B31 F33 1.350(12) .
B31 F31 1.365(12) .
B31 F32 1.366(12) .
B31 F34 1.414(12) .
B41 F41 1.367(10) 6_665
B41 F41 1.367(10) .
B41 F42 1.382(13) .
B41 F43 1.392(13) .
P51 F51 1.565(7) 6_665
P51 F51 1.565(7) .
P51 F53 1.574(7) .
P51 F54 1.576(7) .
P51 F52 1.596(15) .
P51 F52 1.596(15) 6_665
P61 F62 1.556(10) .
P61 F62 1.556(10) 8_545
P61 F65 1.569(12) .
P61 F63 1.578(13) .
P61 F64 1.584(12) .
P61 F61 1.587(12) .
B71 F71 1.397(14) .
B71 F73 1.399(14) .
B71 F72 1.401(10) 8_455
B71 F72 1.402(10) .
C21S N21S 1.457(13) .
C21S H21A 0.9800 .
C21S H21B 0.9800 .
C21S H21C 0.9800 .
N21S O22S 1.224(12) .
N21S O21S 1.231(13) .
O41S N41S 1.218(11) .
C41S N41S 1.459(12) .
C41S H41A 0.9800 .
C41S H41B 0.9800 .
C41S H41C 0.9800 .
O42S N41S 1.242(10) .
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_4
C16A N11A C12A C23A -176.5(9) . .
Ru1 N11A C12A C23A 1.5(8) . .
C16A N11A C12A C13A 0.0 . .
Ru1 N11A C12A C13A 178.1(5) . .
C23A C12A C13A C14A 176.3(10) . .
N11A C12A C13A C14A 0.0 . .
C12A C13A C14A C15A 0.0 . .
C13A C14A C15A C16A 0.0 . .
C14A C15A C16A N11A 0.0 . .
C12A N11A C16A C15A 0.0 . .
Ru1 N11A C16A C15A -177.9(6) . .
C26A N21A N22A C23A -179.8(12) . .
C25A N21A N22A C23A 0.0 . .
C26A N21A N22A Ru1 3.7(15) . .
C25A N21A N22A Ru1 -176.6(9) . .
C13A C12A C23A C24A 4.8(14) . .
N11A C12A C23A C24A -178.8(8) . .
C13A C12A C23A N22A -176.3(5) . .
N11A C12A C23A N22A 0.1(10) . .
N21A N22A C23A C12A -179.2(10) . .
Ru1 N22A C23A C12A -1.7(9) . .
N21A N22A C23A C24A 0.0 . .
Ru1 N22A C23A C24A 177.4(7) . .
C12A C23A C24A C25A 179.0(13) . .
N22A C23A C24A C25A 0.0 . .
C23A C24A C25A N21A 0.0 . .
C26A N21A C25A C24A 179.8(13) . .
N22A N21A C25A C24A 0.0 . .
C36A C31A C32A C33A 0.0 . .
C26A C31A C32A C33A 178.6(9) . .
C31A C32A C33A C34A 0.0 . .
C31A C32A C33A C56A -179.6(9) . .
C32A C33A C34A C35A 0.0 . .
C56A C33A C34A C35A 179.6(10) . .
C33A C34A C35A C36A 0.0 . .
C34A C35A C36A C31A 0.0 . .
C32A C31A C36A C35A 0.0 . .
C26A C31A C36A C35A -178.5(10) . .
C25A N21A C26A C31A -94.4(12) . .
N22A N21A C26A C31A 85.3(13) . .
C32A C31A C26A N21A -174.4(8) . .
C36A C31A C26A N21A 4.1(14) . .
C46A N41A C42A C53A 178.4(9) . .
Co2 N41A C42A C53A 0.4(8) 3_665 .
C46A N41A C42A C43A 0.0 . .
Co2 N41A C42A C43A -178.0(6) 3_665 .
C53A C42A C43A C44A -178.3(10) . .
N41A C42A C43A C44A 0.0 . .
C42A C43A C44A C45A 0.0 . .
C43A C44A C45A C46A 0.0 . .
C44A C45A C46A N41A 0.0 . .
C42A N41A C46A C45A 0.0 . .
Co2 N41A C46A C45A 177.8(6) 3_665 .
C56A N51A N52A C53A -175.7(10) . .
C55A N51A N52A C53A 0.0 . .
C56A N51A N52A Co2 -5.7(13) . 3_665
C55A N51A N52A Co2 170.1(9) . 3_665
C43A C42A C53A C54A -5.9(13) . .
N41A C42A C53A C54A 175.7(7) . .
C43A C42A C53A N52A 172.5(6) . .
N41A C42A C53A N52A -5.9(10) . .
N51A N52A C53A C42A -178.8(10) . .
Co2 N52A C53A C42A 8.4(9) 3_665 .
N51A N52A C53A C54A 0.0 . .
Co2 N52A C53A C54A -172.8(6) 3_665 .
C42A C53A C54A C55A 178.6(12) . .
N52A C53A C54A C55A 0.0 . .
C56A N51A C55A C54A 175.3(12) . .
N52A N51A C55A C54A 0.0 . .
C53A C54A C55A N51A 0.0 . .
C55A N51A C56A C33A -84.0(12) . .
N52A N51A C56A C33A 90.7(11) . .
C34A C33A C56A N51A 0.9(14) . .
C32A C33A C56A N51A -179.4(8) . .
C16B N11B C12B C23B -176.9(8) . .
Ru1 N11B C12B C23B 11.2(7) . .
C16B N11B C12B C13B 0.0 . .
Ru1 N11B C12B C13B -172.0(5) . .
C23B C12B C13B C14B 176.7(9) . .
N11B C12B C13B C14B 0.0 . .
C12B C13B C14B C15B 0.0 . .
C13B C14B C15B C16B 0.0 . .
C14B C15B C16B N11B 0.0 . .
C12B N11B C16B C15B 0.0 . .
Ru1 N11B C16B C15B 170.8(6) . .
C26B N21B N22B C23B 179.6(10) . .
C25B N21B N22B C23B 0.0 . .
C26B N21B N22B Ru1 -0.2(12) . .
C25B N21B N22B Ru1 -179.7(8) . .
N11B C12B C23B N22B -5.0(9) . .
C13B C12B C23B N22B 178.2(5) . .
N11B C12B C23B C24B 170.1(7) . .
C13B C12B C23B C24B -6.7(12) . .
N21B N22B C23B C12B 176.4(9) . .
Ru1 N22B C23B C12B -3.8(8) . .
N21B N22B C23B C24B 0.0 . .
Ru1 N22B C23B C24B 179.8(6) . .
C12B C23B C24B C25B -175.4(11) . .
N22B C23B C24B C25B 0.0 . .
C23B C24B C25B N21B 0.0 . .
C26B N21B C25B C24B -179.5(12) . .
N22B N21B C25B C24B 0.0 . .
C36B C31B C32B C33B 0.0 . .
C26B C31B C32B C33B 177.4(9) . .
C31B C32B C33B C34B 0.0 . .
C31B C32B C33B C56B -179.9(9) . .
C32B C33B C34B C35B 0.0 . .
C56B C33B C34B C35B 179.9(10) . .
C33B C34B C35B C36B 0.0 . .
C34B C35B C36B C31B 0.0 . .
C32B C31B C36B C35B 0.0 . .
C26B C31B C36B C35B -177.4(9) . .
N22B N21B C26B C31B -172.3(7) . .
C25B N21B C26B C31B 7.2(16) . .
C32B C31B C26B N21B -91.9(11) . .
C36B C31B C26B N21B 85.5(11) . .
C46B N41B C42B C53B -178.3(11) . .
Co2 N41B C42B C53B -3.2(10) . .
C46B N41B C42B C43B 0.0 . .
Co2 N41B C42B C43B 175.1(7) . .
C53B C42B C43B C44B 178.1(12) . .
N41B C42B C43B C44B 0.0 . .
C42B C43B C44B C45B 0.0 . .
C43B C44B C45B C46B 0.0 . .
C44B C45B C46B N41B 0.0 . .
C42B N41B C46B C45B 0.0 . .
Co2 N41B C46B C45B -174.6(8) . .
C56B N51B N52B C53B -168.1(11) . .
C55B N51B N52B C53B 0.0 . .
C56B N51B N52B Co2 16.6(13) . .
C55B N51B N52B Co2 -175.3(9) . .
N41B C42B C53B N52B 6.0(12) . .
C43B C42B C53B N52B -172.2(7) . .
N41B C42B C53B C54B -177.1(8) . .
C43B C42B C53B C54B 4.7(15) . .
N51B N52B C53B C42B 177.6(11) . .
Co2 N52B C53B C42B -5.9(11) . .
N51B N52B C53B C54B 0.0 . .
Co2 N52B C53B C54B 176.5(7) . .
C42B C53B C54B C55B -177.1(14) . .
N52B C53B C54B C55B 0.0 . .
C56B N51B C55B C54B 167.0(13) . .
N52B N51B C55B C54B 0.0 . .
C53B C54B C55B N51B 0.0 . .
N52B N51B C56B C33B 78.4(13) . .
C55B N51B C56B C33B -87.1(13) . .
C34B C33B C56B N51B 5.7(15) . .
C32B C33B C56B N51B -174.4(8) . .
C16C N11C C12C C23C 179.3(8) . .
Ru1 N11C C12C C23C -3.7(7) . .
C16C N11C C12C C13C 0.0 . .
Ru1 N11C C12C C13C 177.0(5) . .
C23C C12C C13C C14C -179.2(9) . .
N11C C12C C13C C14C 0.0 . .
C12C C13C C14C C15C 0.0 . .
C13C C14C C15C C16C 0.0 . .
C14C C15C C16C N11C 0.0 . .
C12C N11C C16C C15C 0.0 . .
Ru1 N11C C16C C15C -176.8(5) . .
C26C N21C N22C C23C -168.3(10) . .
C25C N21C N22C C23C 0.0 . .
C26C N21C N22C Ru1 10.7(13) . .
C25C N21C N22C Ru1 179.0(8) . .
N11C C12C C23C C24C -175.2(7) . .
C13C C12C C23C C24C 4.1(13) . .
N11C C12C C23C N22C -0.8(9) . .
C13C C12C C23C N22C 178.4(5) . .
N21C N22C C23C C12C -175.7(9) . .
Ru1 N22C C23C C12C 5.0(8) . .
N21C N22C C23C C24C 0.0 . .
Ru1 N22C C23C C24C -179.3(6) . .
C12C C23C C24C C25C 174.7(11) . .
N22C C23C C24C C25C 0.0 . .
C23C C24C C25C N21C 0.0 . .
C26C N21C C25C C24C 167.6(11) . .
N22C N21C C25C C24C 0.0 . .
C36C C31C C32C C33C 0.0 . .
C26C C31C C32C C33C -174.0(9) . .
C31C C32C C33C C34C 0.0 . .
C31C C32C C33C C56C -173.7(9) . .
C32C C33C C34C C35C 0.0 . .
C56C C33C C34C C35C 173.5(9) . .
C33C C34C C35C C36C 0.0 . .
C34C C35C C36C C31C 0.0 . .
C32C C31C C36C C35C 0.0 . .
C26C C31C C36C C35C 173.8(9) . .
N22C N21C C26C C31C 76.7(12) . .
C25C N21C C26C C31C -89.2(12) . .
C32C C31C C26C N21C -162.5(8) . .
C36C C31C C26C N21C 23.6(13) . .
C46C N41C C42C C53C -178.2(9) . .
Co2 N41C C42C C53C 3.6(8) 4_655 .
C46C N41C C42C C43C 0.0 . .
Co2 N41C C42C C43C -178.3(5) 4_655 .
C53C C42C C43C C44C 178.1(9) . .
N41C C42C C43C C44C 0.0 . .
C42C C43C C44C C45C 0.0 . .
C43C C44C C45C C46C 0.0 . .
C44C C45C C46C N41C 0.0 . .
C42C N41C C46C C45C 0.0 . .
Co2 N41C C46C C45C 178.0(6) 4_655 .
C56C N51C N52C C53C -176.3(12) . .
C55C N51C N52C C53C 0.0 . .
C56C N51C N52C Co2 23.1(14) . 4_655
C55C N51C N52C Co2 -160.6(8) . 4_655
N41C C42C C53C C54C -169.8(7) . .
C43C C42C C53C C54C 12.1(13) . .
N41C C42C C53C N52C 3.8(11) . .
C43C C42C C53C N52C -174.4(6) . .
N51C N52C C53C C42C -175.1(10) . .
Co2 N52C C53C C42C -8.8(9) 4_655 .
N51C N52C C53C C54C 0.0 . .
Co2 N52C C53C C54C 166.3(6) 4_655 .
C42C C53C C54C C55C 174.0(12) . .
N52C C53C C54C C55C 0.0 . .
C53C C54C C55C N51C 0.0 . .
C56C N51C C55C C54C 176.2(12) . .
N52C N51C C55C C54C 0.0 . .
N52C N51C C56C C33C 85.2(13) . .
C55C N51C C56C C33C -90.4(12) . .
C34C C33C C56C N51C 42.0(13) . .
C32C C33C C56C N51C -144.4(9) . .
F33 B31 F31 Na1 -126.7(10) . .
F32 B31 F31 Na1 -1.5(10) . .
F34 B31 F31 Na1 117.6(9) . .
F33 B31 F32 Na1 125.5(10) . .
F31 B31 F32 Na1 1.9(12) . .
F34 B31 F32 Na1 -117.8(9) . .
