#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:53:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180522 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/91/7219167.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_7219167
loop_
_publ_author_name
'Li, Shenshen'
'Chen, Yu-Sheng'
'Mulfort, Karen L.'
_publ_section_title
;
 Structural modification in bimetallic Ru(iii)--Co(ii) metal--organic
 frameworks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1005
_journal_paper_doi               10.1039/C4CE02064B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C180 H196 Co3 N18 O124 Ru24'
_chemical_formula_weight         7198.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-10-13 deposited with the CCDC.
2014-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.920(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   55.289(13)
_cell_length_b                   28.916(5)
_cell_length_c                   17.468(3)
_cell_measurement_temperature    100(2)
_cell_volume                     27778(9)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.431
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_wavelength     0.44487
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.431
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            83400
_diffrn_reflns_point_group_measured_fraction_full 0.431
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        15.481
_diffrn_reflns_theta_max         11.688
_diffrn_reflns_theta_min         0.867
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.5970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             7062
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.00098(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         11069
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      2.028
_refine_ls_R_factor_all          0.1627
_refine_ls_R_factor_gt           0.1287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3530
_refine_ls_wR_factor_ref         0.3774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6545
_reflns_number_total             11069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce02064b2.cif
_cod_data_source_block           RuCo-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7219166--7219167.cif.
;
_cod_database_code               7219167
#BEGIN Tags that were not found in dictionaries:
_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   0.935
_shelx_estimated_absorpt_t_max   0.956
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
Ru1 Ru 0.36211(4) 0.18957(6) 0.54234(11) 0.1155(9) Uani 1 1 d D . .
Ru2 Ru 0.39095(3) 0.26634(6) 0.44528(10) 0.1054(8) Uani 1 1 d . . .
Ru3 Ru 0.35929(4) 0.18358(6) 0.35080(11) 0.1176(9) Uani 1 1 d . . .
Ru4 Ru 0.33753(7) 0.0000 0.9347(2) 0.1673(15) Uani 1 2 d S T P
Ru5 Ru 0.28242(5) 0.06119(9) 0.91474(13) 0.1652(11) Uani 1 1 d . . .
Ru6 Ru 0.18696(4) 0.0000 0.47540(13) 0.0920(9) Uani 1 2 d S T P
Ru7 Ru 0.18535(4) 0.0000 0.28518(14) 0.0997(9) Uani 1 2 d S T P
Ru8 Ru 0.13415(4) 0.0000 0.36743(12) 0.0865(8) Uani 1 2 d S T P
Co1 Co 0.0000 0.0000 0.5000 0.0790(16) Uani 1 4 d S T P
Co2 Co -0.02515(8) 0.0000 0.2989(3) 0.1176(15) Uani 1 2 d S T P
O1 O 0.4739(2) 0.4489(4) 0.4793(9) 0.125(5) Uani 1 1 d D . .
O2 O 0.4651(3) 0.4453(7) 0.3470(13) 0.208(8) Uani 1 1 d D U .
O3 O 0.3053(3) 0.0891(4) 0.8443(7) 0.105(4) Uani 1 1 d D . .
O4 O 0.3387(3) 0.0512(5) 0.8493(7) 0.121(5) Uani 1 1 d D . .
O5 O 0.3031(2) 0.0860(5) 1.0087(7) 0.110(4) Uani 1 1 d D . .
O6 O 0.3384(3) 0.0481(6) 1.0210(8) 0.148(6) Uani 1 1 d D . .
O7 O 0.0074(3) 0.0000 0.3851(10) 0.136(8) Uani 1 2 d DS T P
O8 O 0.0103(4) 0.0000 0.2603(12) 0.215(16) Uani 1 2 d DS T P
O9 O 0.2575(3) 0.0395(5) 0.9851(8) 0.136(5) Uani 1 1 d D . .
O10 O 0.2593(2) 0.0375(4) 0.8238(7) 0.107(4) Uani 1 1 d . . .
O11 O 0.3487(3) 0.2546(5) 0.5768(10) 0.157(7) Uani 1 1 d D . .
O12 O 0.3740(3) 0.3001(4) 0.5285(8) 0.134(6) Uani 1 1 d D . .
O13 O 0.3936(3) 0.1995(6) 0.6018(11) 0.170(8) Uani 1 1 d . . .
O14 O 0.4166(3) 0.2393(5) 0.5258(11) 0.142(6) Uani 1 1 d . . .
O15 O 0.4114(3) 0.2426(5) 0.3659(10) 0.143(6) Uani 1 1 d D . .
O16 O 0.3935(4) 0.1788(6) 0.3207(11) 0.189(8) Uani 1 1 d D . .
O17 O 0.3673(3) 0.2981(5) 0.3644(9) 0.126(5) Uani 1 1 d D . .
O18 O 0.3512(4) 0.2428(6) 0.2933(9) 0.170(7) Uani 1 1 d D . .
O19 O 0.3280(4) 0.1758(7) 0.5026(10) 0.176(8) Uani 1 1 d D . .
O20 O 0.3218(4) 0.1824(6) 0.3832(14) 0.233(12) Uani 1 1 d D . .
O21 O 0.3750(4) 0.1242(5) 0.5173(10) 0.215(10) Uani 1 1 d D . .
O22 O 0.3668(4) 0.1196(7) 0.3891(12) 0.249(13) Uani 1 1 d D . .
O23 O 0.2105(3) 0.0515(6) 0.4444(12) 0.176(7) Uani 1 1 d . . .
O24 O 0.2076(3) 0.0501(6) 0.3187(10) 0.160(7) Uani 1 1 d . . .
O25 O 0.1660(3) -0.0504(5) 0.5184(6) 0.111(4) Uani 1 1 d D . .
O26 O 0.1313(2) -0.0516(4) 0.4479(9) 0.114(5) Uani 1 1 d D . .
O27 O 0.1310(2) -0.0505(6) 0.2857(8) 0.138(6) Uani 1 1 d D . .
O28 O 0.1643(3) -0.0507(5) 0.2310(8) 0.134(5) Uani 1 1 d D . .
O29 O 0.3702(3) 0.2137(4) 0.4511(8) 0.125(5) Uani 1 1 d . . .
O30 O 0.1707(3) 0.0000 0.3826(10) 0.101(6) Uani 1 2 d S T P
O31 O 0.30057(19) 0.0000 0.9203(7) 0.038(3) Uani 1 2 d S T P
O32 O -0.0501(5) 0.0000 0.2058(17) 0.201(11) Uani 1 2 d S TU P
O33 O 0.3772(4) 0.0000 0.9608(16) 0.165(9) Uani 1 2 d S T P
O34 O 0.2641(3) 0.1248(4) 0.9081(10) 0.146(6) Uani 1 1 d . . .
N1 N 0.4128(2) 0.3258(4) 0.4423(9) 0.110(6) Uani 1 1 d D . .
N2 N 0.3510(4) 0.1611(5) 0.6478(8) 0.131(7) Uani 1 1 d D . .
N3 N 0.3477(4) 0.1498(6) 1.2453(9) 0.170(9) Uani 1 1 d D . .
N4 N 0.0951(3) 0.0000 0.3555(14) 0.128(9) Uani 1 2 d DS T P
N5 N 0.2054(4) 0.0000 1.1869(12) 0.141(11) Uani 1 2 d DS T P
N6 N 0.2061(3) 0.0000 0.5794(9) 0.122(8) Uani 1 2 d DS T P
C1 C 0.4167(3) 0.3424(5) 0.3702(9) 0.1422(16) Uani 1 1 d D . .
H1 H 0.4079 0.3300 0.3252 0.171 Uiso 1 1 d R U .
C2 C 0.4335(3) 0.3780(5) 0.3644(9) 0.1422(16) Uani 1 1 d D . .
H2 H 0.4363 0.3899 0.3155 0.171 Uiso 1 1 d R U .
C3 C 0.4459(2) 0.3961(4) 0.4309(11) 0.1422(16) Uani 1 1 d D . .
C4 C 0.4418(3) 0.3794(5) 0.5021(9) 0.1422(16) Uani 1 1 d D . .
H4 H 0.4508 0.3914 0.5471 0.171 Uiso 1 1 d R U .
C5 C 0.4249(3) 0.3439(6) 0.5089(9) 0.1422(16) Uani 1 1 d D . .
H5 H 0.4216 0.3324 0.5578 0.171 Uiso 1 1 d R U .
C6 C 0.4632(4) 0.4342(7) 0.4165(13) 0.1422(16) Uani 1 1 d D . .
C7 C 0.3657(4) 0.1272(7) 0.6805(11) 0.1422(16) Uani 1 1 d D . .
H7 H 0.3808 0.1209 0.6619 0.171 Uiso 1 1 d R U .
C8 C 0.3579(4) 0.1014(7) 0.7423(11) 0.1422(16) Uani 1 1 d D . .
H8 H 0.3674 0.0773 0.7671 0.171 Uiso 1 1 d R U .
C9 C 0.3360(4) 0.1118(7) 0.7668(13) 0.1422(16) Uani 1 1 d D . .
C10 C 0.3217(4) 0.1476(7) 0.7285(12) 0.1422(16) Uani 1 1 d D . .
H10 H 0.3063 0.1534 0.7461 0.171 Uiso 1 1 d R U .
C11 C 0.3286(4) 0.1743(8) 0.6680(12) 0.1422(16) Uani 1 1 d D . .
H11 H 0.3192 0.1986 0.6429 0.171 Uiso 1 1 d R U .
C12 C 0.3258(4) 0.0832(9) 0.8262(16) 0.1422(16) Uani 1 1 d D . .
C13 C 0.3264(4) 0.1618(6) 1.2055(11) 0.1422(16) Uani 1 1 d D . .
H13 H 0.3170 0.1867 1.2223 0.171 Uiso 1 1 d R U .
C14 C 0.3180(3) 0.1386(7) 1.1395(11) 0.1422(16) Uani 1 1 d D . .
H14 H 0.3034 0.1470 1.1094 0.171 Uiso 1 1 d R U .
C15 C 0.3318(4) 0.1023(7) 1.1142(9) 0.1422(16) Uani 1 1 d D . .
C16 C 0.3539(4) 0.0904(6) 1.1556(11) 0.1422(16) Uani 1 1 d D . .
H16 H 0.3636 0.0659 1.1391 0.171 Uiso 1 1 d R U .
C17 C 0.3617(3) 0.1142(7) 1.2214(11) 0.1422(16) Uani 1 1 d D . .
H17 H 0.3763 0.1063 1.2520 0.171 Uiso 1 1 d R U .
C18 C 0.3228(4) 0.0751(8) 1.0414(13) 0.1422(16) Uani 1 1 d D . .
C19 C 0.0830(5) 0.0000 0.2818(13) 0.1422(16) Uani 1 2 d DS T P
H19 H 0.0916 0.0000 0.2374 0.171 Uiso 1 2 d R U P
C20 C 0.0575(5) 0.0000 0.2756(13) 0.1422(16) Uani 1 2 d DS T P
H20 H 0.0484 0.0000 0.2265 0.171 Uiso 1 2 d R U P
C21 C 0.0457(4) 0.0000 0.3416(16) 0.1422(16) Uani 1 2 d DS T P
C22 C 0.0577(5) 0.0000 0.4137(14) 0.1422(16) Uani 1 2 d DS T P
H22 H 0.0491 0.0000 0.4579 0.171 Uiso 1 2 d R U P
C23 C 0.0833(5) 0.0000 0.4210(13) 0.1422(16) Uani 1 2 d DS T P
H23 H 0.0923 0.0000 0.4703 0.171 Uiso 1 2 d R U P
C24 C 0.0179(4) 0.0000 0.3278(14) 0.1422(16) Uani 1 2 d DS T P
C25 C 0.2116(4) 0.0415(3) 1.1555(12) 0.1422(16) Uani 1 1 d D . .
H25 H 0.2067 0.0699 1.1769 0.171 Uiso 1 1 d R U .
C26 C 0.2265(4) 0.0421(4) 1.0950(11) 0.1422(16) Uani 1 1 d D . .
H26 H 0.2318 0.0705 1.0754 0.171 Uiso 1 1 d R U .
C27 C 0.2325(6) 0.0000 1.0623(15) 0.1422(16) Uani 1 2 d DS T P
C28 C 0.2531(6) 0.0000 1.0078(19) 0.1422(16) Uani 1 2 d DS T P
C29 C 0.2135(3) 0.0415(3) 0.6137(10) 0.1422(16) Uani 1 1 d D . .
H29 H 0.2082 0.0698 0.5901 0.171 Uiso 1 1 d R U .
C30 C 0.2285(3) 0.0416(3) 0.6832(10) 0.1422(16) Uani 1 1 d D . .
H30 H 0.2336 0.0702 0.7064 0.171 Uiso 1 1 d R U .
C31 C 0.2362(4) 0.0000 0.7184(11) 0.1422(16) Uani 1 2 d DS T P
C32 C 0.2514(7) 0.0000 0.7997(16) 0.1422(16) Uani 1 2 d DS T P
C33 C 0.3588(4) 0.2911(8) 0.5692(15) 0.1422(16) Uani 1 1 d D . .
C34 C 0.3487(4) 0.3303(8) 0.6137(13) 0.1422(16) Uani 1 1 d D . .
H34A H 0.3489 0.3211 0.6677 0.213 Uiso 1 1 d R U .
H34B H 0.3319 0.3362 0.5921 0.213 Uiso 1 1 d R U .
H34C H 0.3583 0.3585 0.6102 0.213 Uiso 1 1 d R U .
C35 C 0.4122(6) 0.2152(11) 0.5844(17) 0.1422(16) Uani 1 1 d . . .
C36 C 0.4363(4) 0.2155(8) 0.6391(13) 0.1422(16) Uani 1 1 d . . .
H36A H 0.4499 0.2300 0.6165 0.213 Uiso 1 1 d R U .
H36B H 0.4400 0.1828 0.6498 0.213 Uiso 1 1 d R U .
H36C H 0.4336 0.2313 0.6871 0.213 Uiso 1 1 d R U .
C37 C 0.4112(4) 0.2056(8) 0.3326(14) 0.1422(16) Uani 1 1 d D . .
C38 C 0.4316(4) 0.2013(8) 0.2789(13) 0.1422(16) Uani 1 1 d D . .
H38A H 0.4257 0.2088 0.2256 0.213 Uiso 1 1 d R U .
H38B H 0.4376 0.1694 0.2817 0.213 Uiso 1 1 d R U .
H38C H 0.4448 0.2224 0.2969 0.213 Uiso 1 1 d R U .
C39 C 0.3547(5) 0.2843(8) 0.3061(13) 0.1422(16) Uani 1 1 d D . .
C40 C 0.3453(4) 0.3173(8) 0.2400(12) 0.1422(16) Uani 1 1 d D . .
H40A H 0.3388 0.2972 0.1975 0.213 Uiso 1 1 d R U .
H40B H 0.3579 0.3374 0.2227 0.213 Uiso 1 1 d R U .
H40C H 0.3321 0.3363 0.2565 0.213 Uiso 1 1 d R U .
C41 C 0.3137(5) 0.1818(11) 0.4465(15) 0.1422(16) Uani 1 1 d D . .
C42 C 0.2866(4) 0.1716(8) 0.4345(13) 0.1422(16) Uani 1 1 d . . .
H42A H 0.2770 0.1978 0.4123 0.213 Uiso 1 1 d R U .
H42B H 0.2815 0.1643 0.4852 0.213 Uiso 1 1 d R U .
H42C H 0.2838 0.1446 0.4007 0.213 Uiso 1 1 d R U .
C43 C 0.3735(3) 0.1074(8) 0.4527(13) 0.1422(16) Uani 1 1 d D . .
C44 C 0.3829(4) 0.0575(8) 0.4575(13) 0.1422(16) Uani 1 1 d D . .
H44A H 0.3736 0.0384 0.4903 0.213 Uiso 1 1 d R U .
H44B H 0.4000 0.0582 0.4792 0.213 Uiso 1 1 d R U .
H44C H 0.3818 0.0443 0.4056 0.213 Uiso 1 1 d R U .
C45 C 0.2157(5) 0.0728(10) 0.3802(19) 0.1422(16) Uani 1 1 d . . .
C46 C 0.2330(4) 0.1091(8) 0.3951(13) 0.1422(16) Uani 1 1 d . . .
H46A H 0.2482 0.0986 0.3766 0.213 Uiso 1 1 d R U .
H46B H 0.2357 0.1157 0.4504 0.213 Uiso 1 1 d R U .
H46C H 0.2273 0.1372 0.3674 0.213 Uiso 1 1 d R U .
C47 C 0.1444(4) -0.0663(8) 0.2427(14) 0.1422(16) Uani 1 1 d D . .
C48 C 0.1350(4) -0.1084(7) 0.1943(12) 0.1422(16) Uani 1 1 d D . .
H48A H 0.1492 -0.1277 0.1869 0.213 Uiso 1 1 d R U .
H48B H 0.1269 -0.0992 0.1440 0.213 Uiso 1 1 d R U .
H48C H 0.1236 -0.1259 0.2225 0.213 Uiso 1 1 d R U .
C49 C 0.1444(4) -0.0607(10) 0.5046(13) 0.1422(16) Uani 1 1 d D . .
C50 C 0.1342(4) -0.0939(8) 0.5624(12) 0.1422(16) Uani 1 1 d D . .
H50A H 0.1167 -0.0885 0.5617 0.213 Uiso 1 1 d R U .
H50B H 0.1422 -0.0879 0.6141 0.213 Uiso 1 1 d R U .
H50C H 0.1370 -0.1261 0.5482 0.213 Uiso 1 1 d R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0002 0.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2392 0.4095 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0010 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0025 0.0022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.4226 2.4940 '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
O29 Ru1 O13 97.0(7) . .
O29 Ru1 O19 94.6(6) . .
O13 Ru1 O19 168.3(7) . .
O29 Ru1 O21 92.5(5) . .
O13 Ru1 O21 86.5(9) . .
O19 Ru1 O21 94.5(9) . .
O29 Ru1 O11 91.9(6) . .
O13 Ru1 O11 92.1(8) . .
O19 Ru1 O11 85.9(8) . .
O21 Ru1 O11 175.6(6) . .
O29 Ru1 N2 177.6(7) . .
O13 Ru1 N2 85.4(7) . .
O19 Ru1 N2 83.0(7) . .
O21 Ru1 N2 88.1(6) . .
O11 Ru1 N2 87.6(7) . .
O29 Ru2 O15 98.5(6) . .
O29 Ru2 O17 92.9(6) . .
O15 Ru2 O17 92.4(6) . .
O29 Ru2 O14 92.0(6) . .
O15 Ru2 O14 86.8(7) . .
O17 Ru2 O14 175.1(6) . .
O29 Ru2 O12 91.2(6) . .
O15 Ru2 O12 170.2(5) . .
O17 Ru2 O12 88.3(6) . .
O14 Ru2 O12 91.7(7) . .
O29 Ru2 N1 177.3(6) . .
O15 Ru2 N1 84.1(5) . .
O17 Ru2 N1 86.7(6) . .
O14 Ru2 N1 88.4(6) . .
O12 Ru2 N1 86.2(5) . .
O29 Ru3 O22 94.4(6) . .
O29 Ru3 O18 95.7(6) . .
O22 Ru3 O18 169.6(8) . .
O29 Ru3 O16 93.0(7) . .
O22 Ru3 O16 81.7(9) . .
O18 Ru3 O16 95.5(8) . .
O29 Ru3 N3 178.5(6) . 1_554
O22 Ru3 N3 84.1(7) . 1_554
O18 Ru3 N3 85.8(7) . 1_554
O16 Ru3 N3 87.1(7) . 1_554
O29 Ru3 O20 89.3(7) . .
O22 Ru3 O20 94.0(9) . .
O18 Ru3 O20 88.5(8) . .
O16 Ru3 O20 175.2(7) . .
N3 Ru3 O20 90.5(7) 1_554 .
O31 Ru4 O6 92.2(5) . 6
O31 Ru4 O6 92.2(5) . .
O6 Ru4 O6 85.5(10) 6 .
O31 Ru4 O4 90.9(5) . .
O6 Ru4 O4 176.4(7) 6 .
O6 Ru4 O4 92.5(6) . .
O31 Ru4 O4 90.9(5) . 6
O6 Ru4 O4 92.5(6) 6 6
O6 Ru4 O4 176.4(7) . 6
O4 Ru4 O4 89.2(8) . 6
O31 Ru4 O33 175.1(8) . .
O6 Ru4 O33 84.2(7) 6 .
O6 Ru4 O33 84.2(7) . .
O4 Ru4 O33 92.5(7) . .
O4 Ru4 O33 92.5(7) 6 .
O3 Ru5 O31 92.3(5) . .
O3 Ru5 O5 90.9(6) . .
O31 Ru5 O5 92.0(5) . .
O3 Ru5 O9 174.0(6) . .
O31 Ru5 O9 93.7(5) . .
O5 Ru5 O9 88.9(6) . .
O3 Ru5 O10 92.3(5) . .
O31 Ru5 O10 90.6(5) . .
O5 Ru5 O10 175.8(5) . .
O9 Ru5 O10 87.6(6) . .
O3 Ru5 O34 86.8(5) . .
O31 Ru5 O34 179.1(5) . .
O5 Ru5 O34 87.9(6) . .
O9 Ru5 O34 87.2(5) . .
O10 Ru5 O34 89.6(6) . .
O30 Ru6 N6 178.7(7) . .
O30 Ru6 O25 94.7(5) . .
N6 Ru6 O25 86.2(5) . .
O30 Ru6 O25 94.7(5) . 6
N6 Ru6 O25 86.2(5) . 6
O25 Ru6 O25 90.6(8) . 6
O30 Ru6 O23 92.0(6) . 6
N6 Ru6 O23 87.1(6) . 6
O25 Ru6 O23 88.8(7) . 6
O25 Ru6 O23 173.3(6) 6 6
O30 Ru6 O23 92.0(6) . .
N6 Ru6 O23 87.1(6) . .
O25 Ru6 O23 173.3(6) . .
O25 Ru6 O23 88.8(7) 6 .
O23 Ru6 O23 91.1(11) 6 .
O24 Ru7 O24 95.9(11) . 6
O24 Ru7 O30 92.5(5) . .
O24 Ru7 O30 92.5(5) 6 .
O24 Ru7 O28 85.3(7) . 6
O24 Ru7 O28 169.6(6) 6 6
O30 Ru7 O28 97.8(6) . 6
O24 Ru7 O28 169.6(6) . .
O24 Ru7 O28 85.3(7) 6 .
O30 Ru7 O28 97.8(6) . .
O28 Ru7 O28 91.7(9) 6 .
O24 Ru7 N5 83.0(6) . 1_554
O24 Ru7 N5 83.0(6) 6 1_554
O30 Ru7 N5 173.3(9) . 1_554
O28 Ru7 N5 86.9(6) 6 1_554
O28 Ru7 N5 86.9(6) . 1_554
O30 Ru8 O27 95.9(5) . .
O30 Ru8 O27 95.9(5) . 6
O27 Ru8 O27 91.6(10) . 6
O30 Ru8 O26 93.2(5) . 6
O27 Ru8 O26 170.8(5) . 6
O27 Ru8 O26 87.2(7) 6 6
O30 Ru8 O26 93.2(5) . .
O27 Ru8 O26 87.2(7) . .
O27 Ru8 O26 170.8(5) 6 .
O26 Ru8 O26 92.5(8) 6 .
O30 Ru8 N4 178.0(8) . .
O27 Ru8 N4 85.5(6) . .
O27 Ru8 N4 85.5(6) 6 .
O26 Ru8 N4 85.4(6) 6 .
O26 Ru8 N4 85.4(6) . .
O1 Co1 O1 180.0(7) 7_556 3_445
O1 Co1 O1 88.9(7) 7_556 8_455
O1 Co1 O1 91.1(7) 3_445 8_455
O1 Co1 O1 91.1(7) 7_556 4_546
O1 Co1 O1 88.9(7) 3_445 4_546
O1 Co1 O1 180.0(12) 8_455 4_546
O1 Co1 O7 88.1(5) 7_556 .
O1 Co1 O7 91.9(5) 3_445 .
O1 Co1 O7 91.9(5) 8_455 .
O1 Co1 O7 88.1(5) 4_546 .
O1 Co1 O7 91.9(5) 7_556 5_556
O1 Co1 O7 88.1(5) 3_445 5_556
O1 Co1 O7 88.1(5) 8_455 5_556
O1 Co1 O7 91.9(5) 4_546 5_556
O7 Co1 O7 180.0 . 5_556
O2 Co2 O2 113.2(12) 8_455 3_445
O2 Co2 O32 98.9(8) 8_455 .
O2 Co2 O32 98.9(8) 3_445 .
O2 Co2 O8 116.9(5) 8_455 .
O2 Co2 O8 116.9(5) 3_445 .
O32 Co2 O8 108.5(10) . .
O2 Co2 O7 87.0(7) 8_455 .
O2 Co2 O7 87.0(7) 3_445 .
O32 Co2 O7 169.2(10) . .
O8 Co2 O7 60.6(6) . .
O2 Co2 C24 103.3(6) 8_455 .
O2 Co2 C24 103.3(6) 3_445 .
O32 Co2 C24 139.0(10) . .
O8 Co2 C24 30.5(5) . .
O7 Co2 C24 30.2(5) . .
C6 O1 Co1 130.4(15) . 3
C6 O2 Co2 133.6(19) . 3
C12 O3 Ru5 139.3(17) . .
C12 O4 Ru4 135.5(17) . .
C18 O5 Ru5 133.5(14) . .
C18 O6 Ru4 132.2(14) . .
C24 O7 Co1 162.5(19) . .
C24 O7 Co2 82.3(15) . .
Co1 O7 Co2 115.2(8) . .
C24 O8 Co2 86.0(17) . .
C28 O9 Ru5 130.0(15) . .
C32 O10 Ru5 137.1(15) . .
C33 O11 Ru1 124.1(16) . .
C33 O12 Ru2 136.5(14) . .
C35 O13 Ru1 132(2) . .
C35 O14 Ru2 125.7(18) . .
C37 O15 Ru2 130.9(14) . .
C37 O16 Ru3 130.8(15) . .
C39 O17 Ru2 133.6(15) . .
C39 O18 Ru3 135.6(16) . .
C41 O19 Ru1 141.0(19) . .
C41 O20 Ru3 132(2) . .
C43 O21 Ru1 124.2(16) . .
C43 O22 Ru3 128.5(18) . .
C45 O23 Ru6 137.6(18) . .
C45 O24 Ru7 140.9(17) . .
C49 O25 Ru6 132.3(14) . .
C49 O26 Ru8 129.9(15) . .
C47 O27 Ru8 134.4(14) . .
C47 O28 Ru7 131.8(13) . .
Ru1 O29 Ru2 123.3(7) . .
Ru1 O29 Ru3 121.2(6) . .
Ru2 O29 Ru3 115.4(8) . .
Ru6 O30 Ru7 125.3(9) . .
Ru6 O30 Ru8 122.0(8) . .
Ru7 O30 Ru8 112.7(9) . .
Ru5 O31 Ru5 121.2(5) . 6
Ru5 O31 Ru4 119.4(3) . .
Ru5 O31 Ru4 119.4(3) 6 .
C5 N1 C1 121.7(9) . .
C5 N1 Ru2 121.2(11) . .
C1 N1 Ru2 116.7(10) . .
C7 N2 C11 127.2(19) . .
C7 N2 Ru1 115.0(16) . .
C11 N2 Ru1 117.1(15) . .
C13 N3 C17 121.6(12) . .
C13 N3 Ru3 119.8(13) . 1_556
C17 N3 Ru3 118.6(14) . 1_556
C23 N4 C19 123.3(13) . .
C23 N4 Ru8 118.6(16) . .
C19 N4 Ru8 118.1(16) . .
C25 N5 C25 121.3(12) 6 .
C25 N5 Ru7 119.3(6) 6 1_556
C25 N5 Ru7 119.3(6) . 1_556
C29 N6 C29 120.2(13) . 6
C29 N6 Ru6 119.8(6) . .
C29 N6 Ru6 119.8(6) 6 .
N1 C1 C2 119.2(10) . .
N1 C1 H1 120.4 . .
C2 C1 H1 120.4 . .
C3 C2 C1 119.5(10) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C4 C3 C2 120.7(10) . .
C4 C3 C6 125.4(17) . .
C2 C3 C6 114.0(16) . .
C3 C4 C5 120.5(10) . .
C3 C4 H4 120.0 . .
C5 C4 H4 119.5 . .
N1 C5 C4 118.4(10) . .
N1 C5 H5 120.2 . .
C4 C5 H5 121.4 . .
O1 C6 O2 132(3) . .
O1 C6 C3 110.6(19) . .
O2 C6 C3 118(2) . .
N2 C7 C8 119(2) . .
N2 C7 H7 120.2 . .
C8 C7 H7 120.6 . .
C9 C8 C7 118(2) . .
C9 C8 H8 119.2 . .
C7 C8 H8 122.5 . .
C8 C9 C10 119(2) . .
C8 C9 C12 121(2) . .
C10 C9 C12 120(2) . .
C11 C10 C9 125(3) . .
C11 C10 H10 118.0 . .
C9 C10 H10 116.7 . .
N2 C11 C10 111(2) . .
N2 C11 H11 123.3 . .
C10 C11 H11 125.4 . .
O4 C12 O3 123(3) . .
O4 C12 C9 114(2) . .
O3 C12 C9 122(2) . .
N3 C13 C14 120.3(13) . .
N3 C13 H13 120.8 . .
C14 C13 H13 118.9 . .
C13 C14 C15 119.3(13) . .
C13 C14 H14 122.2 . .
C15 C14 H14 118.4 . .
C14 C15 C16 119.7(12) . .
C14 C15 C18 120.6(19) . .
C16 C15 C18 119.7(18) . .
C17 C16 C15 119.6(13) . .
C17 C16 H16 119.4 . .
C15 C16 H16 120.9 . .
C16 C17 N3 119.5(13) . .
C16 C17 H17 121.9 . .
N3 C17 H17 118.6 . .
O5 C18 O6 130(2) . .
O5 C18 C15 116.9(19) . .
O6 C18 C15 112.5(18) . .
N4 C19 C20 117.0(13) . .
N4 C19 H19 121.7 . .
C20 C19 H19 121.4 . .
C21 C20 C19 119.6(14) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.4 . .
C22 C21 C20 123.0(14) . .
C22 C21 C24 122(2) . .
C20 C21 C24 115(2) . .
C21 C22 C23 118.3(13) . .
C21 C22 H22 120.9 . .
C23 C22 H22 120.8 . .
N4 C23 C22 118.9(13) . .
N4 C23 H23 120.3 . .
C22 C23 H23 120.8 . .
O7 C24 O8 131(3) . .
O7 C24 C21 116(2) . .
O8 C24 C21 113(2) . .
O7 C24 Co2 67.5(14) . .
O8 C24 Co2 63.5(16) . .
C21 C24 Co2 176.9(19) . .
N5 C25 C26 119.8(10) . .
N5 C25 H25 120.2 . .
C26 C25 H25 119.8 . .
C27 C26 C27 0.0(19) 6 .
C27 C26 C25 118.7(11) 6 .
C27 C26 C25 118.7(11) . .
C27 C26 H26 120.7 6 .
C27 C26 H26 120.7 . .
C25 C26 H26 120.6 . .
C27 C27 C26 0(10) 6 .
C27 C27 C26 0(10) 6 6
C26 C27 C26 120.9(13) . 6
C27 C27 C28 0(10) 6 .
C26 C27 C28 117.9(10) . .
C26 C27 C28 117.9(10) 6 .
O9 C28 O9 134(3) 6 .
O9 C28 C27 112.0(13) 6 .
O9 C28 C27 112.0(13) . .
O9 C28 C27 112.0(13) 6 6
O9 C28 C27 112.0(13) . 6
C27 C28 C27 0.0(14) . 6
N6 C29 C30 120.1(9) . .
N6 C29 H29 119.8 . .
C30 C29 H29 120.1 . .
C29 C30 C31 120.4(9) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.9 . .
C30 C31 C30 118.8(13) 6 .
C30 C31 C32 120.5(6) 6 .
C30 C31 C32 120.5(6) . .
O10 C32 O10 124(3) . 6
O10 C32 C31 116.6(13) . .
O10 C32 C31 116.6(13) 6 .
O12 C33 O11 128(2) . .
O12 C33 C34 118(2) . .
O11 C33 C34 113.4(18) . .
C33 C34 H34A 108.8 . .
C33 C34 H34B 108.6 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 111.0 . .
H34A C34 H34C 109.4 . .
H34B C34 H34C 109.5 . .
O13 C35 O14 130(3) . .
O13 C35 C36 123(3) . .
O14 C35 C36 106(3) . .
C35 C36 H36A 113.5 . .
C35 C36 H36B 105.2 . .
H36A C36 H36B 109.6 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.4 . .
O15 C37 O16 126(2) . .
O15 C37 C38 113(2) . .
O16 C37 C38 117(2) . .
C37 C38 H38A 111.6 . .
C37 C38 H38B 108.0 . .
H38A C38 H38B 109.4 . .
C37 C38 H38C 108.9 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.4 . .
O18 C39 O17 122(2) . .
O18 C39 C40 115(2) . .
O17 C39 C40 122(2) . .
C39 C40 H40A 105.6 . .
C39 C40 H40B 113.6 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.3 . .
H40A C40 H40C 109.4 . .
H40B C40 H40C 109.4 . .
O19 C41 O20 117(3) . .
O19 C41 C42 130(3) . .
O20 C41 C42 109(2) . .
C41 C42 H42A 112.7 . .
C41 C42 H42B 106.6 . .
H42A C42 H42B 109.4 . .
C41 C42 H42C 109.2 . .
H42A C42 H42C 109.4 . .
H42B C42 H42C 109.4 . .
O22 C43 O21 137(3) . .
O22 C43 C44 114(2) . .
O21 C43 C44 109(2) . .
C43 C44 H44A 111.4 . .
C43 C44 H44B 107.9 . .
H44A C44 H44B 109.4 . .
C43 C44 H44C 109.1 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O24 C45 O23 112(2) . .
O24 C45 C46 134(3) . .
O23 C45 C46 112(3) . .
C45 C46 H46A 107.3 . .
C45 C46 H46B 110.8 . .
H46A C46 H46B 109.6 . .
C45 C46 H46C 110.3 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O27 C47 O28 126(2) . .
O27 C47 C48 116.8(19) . .
O28 C47 C48 117.2(19) . .
C47 C48 H48A 107.2 . .
C47 C48 H48B 112.0 . .
H48A C48 H48B 109.4 . .
C47 C48 H48C 109.3 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O26 C49 O25 127(2) . .
O26 C49 C50 117(2) . .
O25 C49 C50 115.8(19) . .
C49 C50 H50A 108.8 . .
C49 C50 H50B 109.3 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 110.3 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O29 1.837(15) .
Ru1 O13 1.96(2) .
Ru1 O19 1.98(2) .
Ru1 O21 2.084(14) .
Ru1 O11 2.132(13) .
Ru1 N2 2.163(15) .
Ru2 O29 1.916(13) .
Ru2 O15 2.000(16) .
Ru2 O17 2.042(16) .
Ru2 O14 2.045(18) .
Ru2 O12 2.055(13) .
Ru2 N1 2.104(11) .
Ru3 O29 1.993(13) .
Ru3 O22 2.00(2) .
Ru3 O18 2.012(18) .
Ru3 O16 2.02(2) .
Ru3 N3 2.125(15) 1_554
Ru3 O20 2.21(2) .
Ru4 O31 2.033(11) .
Ru4 O6 2.049(14) 6
Ru4 O6 2.049(14) .
Ru4 O4 2.108(13) .
Ru4 O4 2.108(13) 6
Ru4 O33 2.20(2) .
Ru5 O3 2.020(12) .
Ru5 O31 2.031(6) .
Ru5 O5 2.032(13) .
Ru5 O9 2.038(12) .
Ru5 O10 2.050(12) .
Ru5 O34 2.096(13) .
Ru6 O30 1.771(19) .
Ru6 N6 2.006(18) .
Ru6 O25 2.052(13) .
Ru6 O25 2.052(13) 6
Ru6 O23 2.088(18) 6
Ru6 O23 2.088(18) .
Ru7 O24 1.951(19) .
Ru7 O24 1.951(18) 6
Ru7 O30 1.959(16) .
Ru7 O28 2.042(16) 6
Ru7 O28 2.042(16) .
Ru7 N5 2.137(16) 1_554
Ru8 O30 2.010(18) .
Ru8 O27 2.038(12) .
Ru8 O27 2.038(12) 6
Ru8 O26 2.067(14) 6
Ru8 O26 2.067(14) .
Ru8 N4 2.150(19) .
Co1 O1 2.069(13) 7_556
Co1 O1 2.069(13) 3_445
Co1 O1 2.069(13) 8_455
Co1 O1 2.069(13) 4_546
Co1 O7 2.089(17) .
Co1 O7 2.089(17) 5_556
Co2 O2 1.90(2) 8_455
Co2 O2 1.90(2) 3_445
Co2 O32 2.02(3) .
Co2 O8 2.14(2) .
Co2 O7 2.223(18) .
Co2 C24 2.38(2) .
O1 C6 1.267(16) .
O1 Co1 2.070(13) 3
O2 C6 1.271(16) .
O2 Co2 1.90(2) 3
O3 C12 1.223(16) .
O4 C12 1.211(16) .
O5 C18 1.217(16) .
O6 C18 1.243(16) .
O7 C24 1.209(17) .
O8 C24 1.211(17) .
O9 C28 1.241(13) .
O10 C32 1.227(16) .
O11 C33 1.208(16) .
O12 C33 1.184(16) .
O13 C35 1.19(3) .
O14 C35 1.28(3) .
O15 C37 1.217(16) .
O16 C37 1.248(16) .
O17 C39 1.239(16) .
O18 C39 1.235(16) .
O19 C41 1.207(18) .
O20 C41 1.237(17) .
O21 C43 1.222(16) .
O22 C43 1.189(16) .
O23 C45 1.33(3) .
O24 C45 1.30(3) .
O25 C49 1.233(16) .
O26 C49 1.194(16) .
O27 C47 1.197(16) .
O28 C47 1.224(15) .
O31 Ru5 2.031(6) 6
N1 C5 1.383(14) .
N1 C1 1.386(14) .
N2 C7 1.360(17) .
N2 C11 1.376(17) .
N3 C13 1.353(15) .
N3 C17 1.378(15) .
N3 Ru3 2.125(15) 1_556
N4 C23 1.374(15) .
N4 C19 1.388(16) .
N5 C25 1.378(11) 6
N5 C25 1.378(11) .
N5 Ru7 2.137(16) 1_556
N6 C29 1.383(11) .
N6 C29 1.383(11) 6
C1 C2 1.396(14) .
C1 H1 0.9499 .
C2 C3 1.390(14) .
C2 H2 0.9496 .
C3 C4 1.374(14) .
C3 C6 1.49(3) .
C4 C5 1.404(14) .
C4 H4 0.9501 .
C5 H5 0.9509 .
C7 C8 1.415(17) .
C7 H7 0.9483 .
C8 C9 1.359(17) .
C8 H8 0.9498 .
C9 C10 1.426(17) .
C9 C12 1.48(3) .
C10 C11 1.395(17) .
C10 H10 0.9495 .
C11 H11 0.9506 .
C13 C14 1.372(15) .
C13 H13 0.9503 .
C14 C15 1.394(15) .
C14 H14 0.9498 .
C15 C16 1.400(15) .
C15 C18 1.533(17) .
C16 C17 1.369(15) .
C16 H16 0.9504 .
C17 H17 0.9503 .
C19 C20 1.402(16) .
C19 H19 0.9506 .
C20 C21 1.382(16) .
C20 H20 0.9498 .
C21 C22 1.360(16) .
C21 C24 1.530(18) .
C22 C23 1.405(16) .
C22 H22 0.9495 .
C23 H23 0.9496 .
C25 C26 1.407(14) .
C25 H25 0.9502 .
C26 C27 1.398(14) 6
C26 C27 1.398(14) .
C26 H26 0.9497 .
C27 C27 0.00(6) 6
C27 C26 1.398(14) 6
C27 C28 1.558(18) .
C28 O9 1.241(13) 6
C28 C27 1.558(18) 6
C29 C30 1.398(13) .
C29 H29 0.9503 .
C30 C31 1.398(11) .
C30 H30 0.9505 .
C31 C30 1.398(11) 6
C31 C32 1.574(19) .
C32 O10 1.227(16) 6
C33 C34 1.513(17) .
C34 H34A 0.9801 .
C34 H34B 0.9795 .
C34 H34C 0.9800 .
C35 C36 1.55(3) .
C36 H36A 0.9795 .
C36 H36B 0.9800 .
C36 H36C 0.9801 .
C37 C38 1.543(17) .
C38 H38A 0.9793 .
C38 H38B 0.9805 .
C38 H38C 0.9797 .
C39 C40 1.545(17) .
C40 H40A 0.9795 .
C40 H40B 0.9798 .
C40 H40C 0.9807 .
C41 C42 1.52(3) .
C42 H42A 0.9805 .
C42 H42B 0.9805 .
C42 H42C 0.9805 .
C43 C44 1.534(17) .
C44 H44A 0.9800 .
C44 H44B 0.9795 .
C44 H44C 0.9801 .
C45 C46 1.43(3) .
C46 H46A 0.9803 .
C46 H46B 0.9798 .
C46 H46C 0.9803 .
C47 C48 1.541(17) .
C48 H48A 0.9803 .
C48 H48B 0.9801 .
C48 H48C 0.9797 .
C49 C50 1.541(17) .
C50 H50A 0.9801 .
C50 H50B 0.9802 .
C50 H50C 0.9802 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 -0.015 -0.001 18324 9823 ' '
