#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:16:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180069 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/15/7051599.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_7051599
loop_
_publ_author_name
'Eryazici, Ibrahim'
'Newkome, George R.'
_publ_section_title
;
 Construction of hexanuclear macrocycles by a coupling strategy from
 polyfunctionalized bis(terpyridines)
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              345
_journal_paper_doi               10.1039/b811607e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C54 H44 I2 N6 O8 Ru, 2(F6 P), (C2 H3 N)'
_chemical_formula_sum            'C56 H47 F12 I2 N7 O8 P2 Ru'
_chemical_formula_weight         1590.84
_chemical_name_common
;
(Ru(4'-(4-Iodophenyl)-4,4''-di(ethoxycarbonyl)-2,2';6',2''-
terpyridine))2) ((PF6)2)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3505(12)
_cell_length_b                   14.4204(12)
_cell_length_c                   33.419(3)
_cell_measurement_reflns_used    5684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.31
_cell_volume                     6915.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            60158
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack (1983), 7200 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         16295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0682P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                13035
_reflns_number_total             16295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811607e.txt
_cod_data_source_block           mp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6915.8(10)
_cod_original_sg_symbol_H-M      'P2(1)2(1)2(1) '
_cod_database_code               7051599
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.39001(3) 0.36825(3) 0.553369(11) 0.04924(12) Uani 1 1 d . . .
I2 I 0.64991(3) 0.27153(4) 1.203441(10) 0.04962(12) Uani 1 1 d . . .
Ru1 Ru 0.53457(3) 0.27257(3) 0.875984(10) 0.01970(8) Uani 1 1 d . . .
P1 P 0.16185(11) 0.44061(10) 0.27273(4) 0.0340(3) Uani 1 1 d . . .
P2 P 0.82726(12) 0.42054(12) 0.98723(5) 0.0439(4) Uani 1 1 d . . .
F1 F 0.0628(3) 0.4489(2) 0.25063(12) 0.0559(10) Uani 1 1 d . . .
F2 F 0.1096(3) 0.4337(3) 0.31432(11) 0.0640(11) Uani 1 1 d . . .
F3 F 0.1655(3) 0.5512(2) 0.27726(10) 0.0445(8) Uani 1 1 d . . .
F4 F 0.2140(3) 0.4501(3) 0.23121(11) 0.0627(11) Uani 1 1 d . . .
F5 F 0.1565(3) 0.3310(2) 0.26786(11) 0.0536(10) Uani 1 1 d . . .
F6 F 0.2588(3) 0.4316(3) 0.29514(12) 0.0584(10) Uani 1 1 d . . .
F7 F 0.8436(5) 0.3828(5) 0.94380(15) 0.130(3) Uani 1 1 d . . .
F8 F 0.7187(3) 0.4113(3) 0.98096(13) 0.0594(10) Uani 1 1 d . . .
F9 F 0.8209(3) 0.5218(4) 0.96966(18) 0.0977(18) Uani 1 1 d . . .
F10 F 0.9350(4) 0.4244(5) 0.9910(3) 0.146(3) Uani 1 1 d . . .
F11 F 0.8330(3) 0.3183(3) 1.00422(17) 0.0895(17) Uani 1 1 d . . .
F12 F 0.8048(5) 0.4569(4) 1.03115(14) 0.112(2) Uani 1 1 d . . .
O1 O 0.8086(3) 0.6678(3) 0.84437(11) 0.0333(9) Uani 1 1 d . . .
O2 O 0.7568(3) 0.6438(3) 0.78236(10) 0.0332(8) Uani 1 1 d . . .
O3 O 0.2918(3) -0.1430(3) 0.86000(11) 0.0424(10) Uani 1 1 d . . .
O4 O 0.2793(3) -0.0941(3) 0.79572(12) 0.0419(10) Uani 1 1 d . . .
O5 O 0.1338(3) 0.5234(3) 0.91953(10) 0.0346(9) Uani 1 1 d . . .
O6 O 0.1960(3) 0.5223(3) 0.98080(11) 0.0480(11) Uani 1 1 d . . .
O7 O 0.9343(3) -0.0062(3) 0.87525(12) 0.0373(9) Uani 1 1 d . . .
O8 O 0.9192(3) 0.0183(3) 0.94092(11) 0.0365(9) Uani 1 1 d . . .
N1 N 0.6112(3) 0.3891(3) 0.86227(11) 0.0230(8) Uani 1 1 d . . .
N2 N 0.5152(3) 0.2798(3) 0.81741(10) 0.0201(8) Uani 1 1 d . . .
N3 N 0.4519(3) 0.1580(3) 0.86684(11) 0.0219(8) Uani 1 1 d . . .
N4 N 0.4245(3) 0.3520(3) 0.89407(11) 0.0215(8) Uani 1 1 d . . .
N5 N 0.5496(3) 0.2675(3) 0.93459(11) 0.0214(8) Uani 1 1 d . . .
N6 N 0.6514(3) 0.1908(3) 0.88052(11) 0.0231(8) Uani 1 1 d . . .
N7A N 0.0106(7) 0.9293(5) 0.0554(3) 0.047(3) Uani 0.555(7) 1 d P A 1
N7B N 0.9261(9) 0.7728(8) 0.9465(4) 0.050(3) Uani 0.445(7) 1 d P A 2
C1 C 0.6607(4) 0.4438(3) 0.88754(14) 0.0285(11) Uani 1 1 d . . .
H1 H 0.6616 0.4285 0.9152 0.034 Uiso 1 1 calc R . .
C2 C 0.7099(4) 0.5208(4) 0.87485(15) 0.0305(11) Uani 1 1 d . . .
H2 H 0.7436 0.5578 0.8934 0.037 Uiso 1 1 calc R . .
C3 C 0.7089(3) 0.5430(3) 0.83434(14) 0.0242(10) Uani 1 1 d . . .
C4 C 0.6588(3) 0.4872(3) 0.80786(14) 0.0229(10) Uani 1 1 d . . .
H4 H 0.6584 0.5010 0.7801 0.027 Uiso 1 1 calc R . .
C5 C 0.6098(3) 0.4114(3) 0.82231(13) 0.0217(9) Uani 1 1 d . . .
C6 C 0.7603(3) 0.6235(4) 0.81693(15) 0.0267(11) Uani 1 1 d . . .
C7 C 0.8645(4) 0.7470(4) 0.83051(18) 0.0374(14) Uani 1 1 d . . .
H7A H 0.9145 0.7599 0.8501 0.045 Uiso 1 1 calc R . .
H7B H 0.8942 0.7313 0.8046 0.045 Uiso 1 1 calc R . .
C8 C 0.8064(5) 0.8300(5) 0.8256(2) 0.0557(18) Uani 1 1 d . . .
H8A H 0.7671 0.8229 0.8018 0.083 Uiso 1 1 calc R . .
H8B H 0.8465 0.8845 0.8224 0.083 Uiso 1 1 calc R . .
H8C H 0.7668 0.8379 0.8492 0.083 Uiso 1 1 calc R . .
C9 C 0.5536(3) 0.3501(3) 0.79678(14) 0.0208(9) Uani 1 1 d . . .
C10 C 0.5370(3) 0.3601(3) 0.75641(13) 0.0231(9) Uani 1 1 d . . .
H10 H 0.5648 0.4096 0.7419 0.028 Uiso 1 1 calc R . .
C11 C 0.4789(3) 0.2966(3) 0.73709(13) 0.0217(10) Uani 1 1 d . . .
C12 C 0.4397(3) 0.2243(3) 0.75863(12) 0.0201(9) Uani 1 1 d . . .
H12 H 0.4004 0.1805 0.7458 0.024 Uiso 1 1 calc R . .
C13 C 0.4585(3) 0.2166(3) 0.79914(13) 0.0199(9) Uani 1 1 d . . .
C14 C 0.4580(4) 0.3101(3) 0.69431(13) 0.0233(10) Uani 1 1 d . . .
C15 C 0.4389(4) 0.3980(3) 0.67947(15) 0.0269(11) Uani 1 1 d . . .
H15 H 0.4392 0.4493 0.6973 0.032 Uiso 1 1 calc R . .
C16 C 0.4195(4) 0.4129(4) 0.63962(15) 0.0291(11) Uani 1 1 d . . .
H16 H 0.4051 0.4735 0.6302 0.035 Uiso 1 1 calc R . .
C17 C 0.4211(4) 0.3390(4) 0.61353(14) 0.0300(12) Uani 1 1 d . . .
C18 C 0.4398(4) 0.2509(3) 0.62648(15) 0.0321(12) Uani 1 1 d . . .
H18 H 0.4404 0.2006 0.6081 0.038 Uiso 1 1 calc R . .
C19 C 0.4578(4) 0.2361(4) 0.66682(13) 0.0294(11) Uani 1 1 d . . .
H19 H 0.4703 0.1750 0.6760 0.035 Uiso 1 1 calc R . .
C20 C 0.4251(3) 0.1455(3) 0.82722(13) 0.0217(10) Uani 1 1 d . . .
C21 C 0.3739(4) 0.0705(3) 0.81606(14) 0.0249(10) Uani 1 1 d . . .
H21 H 0.3549 0.0634 0.7890 0.030 Uiso 1 1 calc R . .
C22 C 0.3492(4) 0.0037(3) 0.84466(15) 0.0255(10) Uani 1 1 d . . .
C23 C 0.3744(4) 0.0187(3) 0.88410(15) 0.0284(11) Uani 1 1 d . . .
H23 H 0.3565 -0.0244 0.9042 0.034 Uiso 1 1 calc R . .
C24 C 0.4242(4) 0.0945(3) 0.89396(14) 0.0251(11) Uani 1 1 d . . .
H24 H 0.4406 0.1036 0.9212 0.030 Uiso 1 1 calc R . .
C25 C 0.3025(4) -0.0821(4) 0.83026(17) 0.0352(13) Uani 1 1 d . . .
C26 C 0.2482(6) -0.2320(5) 0.8487(2) 0.065(2) Uani 1 1 d . . .
H26A H 0.1829 -0.2220 0.8402 0.077 Uiso 1 1 calc R . .
H26B H 0.2828 -0.2612 0.8265 0.077 Uiso 1 1 calc R . .
C27 C 0.2515(10) -0.2900(5) 0.8839(3) 0.134(6) Uani 1 1 d . . .
H27A H 0.3165 -0.3044 0.8904 0.201 Uiso 1 1 calc R . .
H27B H 0.2175 -0.3477 0.8788 0.201 Uiso 1 1 calc R . .
H27C H 0.2226 -0.2573 0.9065 0.201 Uiso 1 1 calc R . .
C28 C 0.3607(4) 0.3939(3) 0.87102(13) 0.0250(10) Uani 1 1 d . . .
H28 H 0.3670 0.3893 0.8428 0.030 Uiso 1 1 calc R . .
C29 C 0.2871(4) 0.4429(3) 0.88601(14) 0.0263(11) Uani 1 1 d . . .
H29 H 0.2428 0.4700 0.8684 0.032 Uiso 1 1 calc R . .
C30 C 0.2774(3) 0.4530(3) 0.92671(13) 0.0222(10) Uani 1 1 d . . .
C31 C 0.3464(4) 0.4133(3) 0.95149(14) 0.0251(10) Uani 1 1 d . . .
H31 H 0.3437 0.4219 0.9796 0.030 Uiso 1 1 calc R . .
C32 C 0.4174(3) 0.3622(3) 0.93495(13) 0.0210(9) Uani 1 1 d . . .
C33 C 0.1996(4) 0.5044(4) 0.94576(16) 0.0297(11) Uani 1 1 d . . .
C34 C 0.0512(4) 0.5709(5) 0.93418(18) 0.0419(15) Uani 1 1 d . . .
H34A H 0.0668 0.6348 0.9427 0.050 Uiso 1 1 calc R . .
H34B H 0.0241 0.5372 0.9572 0.050 Uiso 1 1 calc R . .
C35 C -0.0158(5) 0.5725(6) 0.9000(2) 0.064(2) Uani 1 1 d . . .
H35A H 0.0075 0.6145 0.8792 0.096 Uiso 1 1 calc R . .
H35B H -0.0767 0.5943 0.9094 0.096 Uiso 1 1 calc R . .
H35C H -0.0221 0.5099 0.8889 0.096 Uiso 1 1 calc R . .
C36 C 0.4898(3) 0.3150(3) 0.95819(13) 0.0218(10) Uani 1 1 d . . .
C37 C 0.5001(4) 0.3128(3) 0.99984(14) 0.0250(10) Uani 1 1 d . . .
H37 H 0.4575 0.3452 1.0165 0.030 Uiso 1 1 calc R . .
C38 C 0.5730(3) 0.2628(4) 1.01661(14) 0.0252(10) Uani 1 1 d . . .
C39 C 0.6330(3) 0.2143(3) 0.99105(13) 0.0245(10) Uani 1 1 d . . .
H39 H 0.6823 0.1782 1.0019 0.029 Uiso 1 1 calc R . .
C40 C 0.6205(3) 0.2188(3) 0.94983(13) 0.0219(9) Uani 1 1 d . . .
C41 C 0.5890(3) 0.2613(3) 1.06034(13) 0.0245(10) Uani 1 1 d . . .
C42 C 0.5163(4) 0.2495(4) 1.08700(15) 0.0343(13) Uani 1 1 d . . .
H42 H 0.4548 0.2413 1.0771 0.041 Uiso 1 1 calc R . .
C43 C 0.5313(4) 0.2497(4) 1.12750(15) 0.0376(13) Uani 1 1 d . . .
H43 H 0.4811 0.2408 1.1456 0.045 Uiso 1 1 calc R . .
C44 C 0.6225(4) 0.2631(4) 1.14175(13) 0.0298(11) Uani 1 1 d . . .
C45 C 0.6948(4) 0.2772(4) 1.11568(14) 0.0282(10) Uani 1 1 d . . .
H45 H 0.7558 0.2886 1.1255 0.034 Uiso 1 1 calc R . .
C46 C 0.6781(3) 0.2748(4) 1.07513(13) 0.0265(10) Uani 1 1 d . . .
H46 H 0.7285 0.2825 1.0570 0.032 Uiso 1 1 calc R . .
C47 C 0.6792(3) 0.1734(3) 0.91918(13) 0.0221(10) Uani 1 1 d . . .
C48 C 0.7558(3) 0.1214(3) 0.92761(14) 0.0228(10) Uani 1 1 d . . .
H48 H 0.7739 0.1107 0.9546 0.027 Uiso 1 1 calc R . .
C49 C 0.8073(4) 0.0843(3) 0.89643(15) 0.0262(11) Uani 1 1 d . . .
C50 C 0.7791(4) 0.0987(3) 0.85793(15) 0.0261(11) Uani 1 1 d . . .
H50 H 0.8123 0.0717 0.8363 0.031 Uiso 1 1 calc R . .
C51 C 0.7024(4) 0.1524(3) 0.85096(14) 0.0273(11) Uani 1 1 d . . .
H51 H 0.6842 0.1632 0.8240 0.033 Uiso 1 1 calc R . .
C52 C 0.8930(4) 0.0282(4) 0.90716(15) 0.0294(11) Uani 1 1 d . . .
C53 C 1.0171(4) -0.0634(4) 0.88177(19) 0.0424(14) Uani 1 1 d . . .
H53A H 1.0078 -0.1024 0.9058 0.051 Uiso 1 1 calc R . .
H53B H 1.0260 -0.1052 0.8586 0.051 Uiso 1 1 calc R . .
C54 C 1.1001(5) -0.0064(5) 0.8870(2) 0.0564(18) Uani 1 1 d . . .
H54A H 1.1150 0.0249 0.8618 0.085 Uiso 1 1 calc R . .
H54B H 1.1526 -0.0457 0.8950 0.085 Uiso 1 1 calc R . .
H54C H 1.0886 0.0401 0.9079 0.085 Uiso 1 1 calc R . .
C55A C 0.0514(7) 0.9208(6) 0.0261(3) 0.030(2) Uani 0.555(7) 1 d P A 1
C56A C 0.0974(7) 0.9039(8) -0.0082(3) 0.042(3) Uani 0.555(7) 1 d P A 1
H56A H 0.1647 0.9044 -0.0031 0.062 Uiso 0.555(7) 1 calc PR A 1
H56B H 0.0821 0.9520 -0.0279 0.062 Uiso 0.555(7) 1 calc PR A 1
H56C H 0.0791 0.8431 -0.0186 0.062 Uiso 0.555(7) 1 calc PR A 1
C55B C 0.8888(9) 0.7632(8) 0.9736(4) 0.037(3) Uani 0.445(7) 1 d P A 2
C56B C 0.8410(8) 0.7536(9) 1.0107(4) 0.039(3) Uani 0.445(7) 1 d P A 2
H56D H 0.8611 0.8026 1.0290 0.059 Uiso 0.445(7) 1 calc PR A 2
H56E H 0.8552 0.6929 1.0224 0.059 Uiso 0.445(7) 1 calc PR A 2
H56F H 0.7737 0.7586 1.0061 0.059 Uiso 0.445(7) 1 calc PR A 2
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'
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'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru1 N2 178.02(16) . . ?
N5 Ru1 N4 79.14(15) . . ?
N2 Ru1 N4 98.90(15) . . ?
N5 Ru1 N3 100.42(15) . . ?
N2 Ru1 N3 79.31(15) . . ?
N4 Ru1 N3 92.77(15) . . ?
N5 Ru1 N6 79.40(15) . . ?
N2 Ru1 N6 102.56(15) . . ?
N4 Ru1 N6 158.54(14) . . ?
N3 Ru1 N6 91.19(15) . . ?
N5 Ru1 N1 101.13(16) . . ?
N2 Ru1 N1 79.15(15) . . ?
N4 Ru1 N1 91.22(16) . . ?
N3 Ru1 N1 158.45(14) . . ?
N6 Ru1 N1 92.80(16) . . ?
F2 P1 F4 178.6(2) . . ?
F2 P1 F6 89.8(3) . . ?
F4 P1 F6 90.4(3) . . ?
F2 P1 F5 90.3(2) . . ?
F4 P1 F5 91.1(2) . . ?
F6 P1 F5 90.5(2) . . ?
F2 P1 F3 89.7(2) . . ?
F4 P1 F3 88.9(2) . . ?
F6 P1 F3 90.5(2) . . ?
F5 P1 F3 179.0(2) . . ?
F2 P1 F1 89.4(2) . . ?
F4 P1 F1 90.5(2) . . ?
F6 P1 F1 179.1(2) . . ?
F5 P1 F1 89.1(2) . . ?
F3 P1 F1 89.9(2) . . ?
F10 P2 F7 86.5(5) . . ?
F10 P2 F9 93.1(3) . . ?
F7 P2 F9 89.2(3) . . ?
F10 P2 F8 175.9(4) . . ?
F7 P2 F8 89.8(3) . . ?
F9 P2 F8 88.4(2) . . ?
F10 P2 F11 87.3(3) . . ?
F7 P2 F11 90.1(3) . . ?
F9 P2 F11 179.1(4) . . ?
F8 P2 F11 91.2(2) . . ?
F10 P2 F12 96.6(4) . . ?
F7 P2 F12 176.8(4) . . ?
F9 P2 F12 91.5(3) . . ?
F8 P2 F12 87.1(3) . . ?
F11 P2 F12 89.2(3) . . ?
C6 O1 C7 116.4(4) . . ?
C25 O3 C26 115.5(5) . . ?
C33 O5 C34 117.3(4) . . ?
C52 O7 C53 117.2(4) . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Ru1 128.0(3) . . ?
C5 N1 Ru1 113.6(3) . . ?
C9 N2 C13 121.2(4) . . ?
C9 N2 Ru1 119.3(3) . . ?
C13 N2 Ru1 119.4(3) . . ?
C24 N3 C20 118.0(4) . . ?
C24 N3 Ru1 128.0(3) . . ?
C20 N3 Ru1 113.9(3) . . ?
C28 N4 C32 118.1(4) . . ?
C28 N4 Ru1 127.7(3) . . ?
C32 N4 Ru1 114.2(3) . . ?
C40 N5 C36 121.8(4) . . ?
C40 N5 Ru1 118.8(3) . . ?
C36 N5 Ru1 119.4(3) . . ?
C51 N6 C47 117.1(4) . . ?
C51 N6 Ru1 128.6(3) . . ?
C47 N6 Ru1 114.2(3) . . ?
N1 C1 C2 122.9(4) . . ?
C1 C2 C3 118.6(5) . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 C6 123.6(4) . . ?
C4 C3 C6 117.1(4) . . ?
C5 C4 C3 119.7(4) . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C9 115.5(4) . . ?
C4 C5 C9 123.4(4) . . ?
O2 C6 O1 125.3(5) . . ?
O2 C6 C3 123.2(5) . . ?
O1 C6 C3 111.5(4) . . ?
C8 C7 O1 111.1(5) . . ?
N2 C9 C10 120.7(4) . . ?
N2 C9 C5 112.4(4) . . ?
C10 C9 C5 126.9(4) . . ?
C9 C10 C11 119.2(4) . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 C14 121.3(4) . . ?
C10 C11 C14 119.0(4) . . ?
C13 C12 C11 119.2(4) . . ?
N2 C13 C12 120.0(4) . . ?
N2 C13 C20 112.0(4) . . ?
C12 C13 C20 128.0(4) . . ?
C15 C14 C19 117.3(4) . . ?
C15 C14 C11 120.4(4) . . ?
C19 C14 C11 122.3(4) . . ?
C16 C15 C14 121.8(5) . . ?
C15 C16 C17 119.2(5) . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 I1 122.0(4) . . ?
C16 C17 I1 116.5(4) . . ?
C17 C18 C19 119.1(5) . . ?
C18 C19 C14 121.1(5) . . ?
C21 C20 N3 120.9(4) . . ?
C21 C20 C13 123.8(4) . . ?
N3 C20 C13 115.2(4) . . ?
C20 C21 C22 119.7(4) . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 C25 123.8(4) . . ?
C21 C22 C25 117.7(5) . . ?
C24 C23 C22 119.9(4) . . ?
C23 C24 N3 122.9(4) . . ?
O4 C25 O3 125.7(5) . . ?
O4 C25 C22 123.3(5) . . ?
O3 C25 C22 111.0(5) . . ?
C27 C26 O3 106.4(6) . . ?
N4 C28 C29 123.4(4) . . ?
C28 C29 C30 119.7(5) . . ?
C29 C30 C31 117.8(4) . . ?
C29 C30 C33 123.6(5) . . ?
C31 C30 C33 118.6(4) . . ?
C32 C31 C30 120.1(4) . . ?
C31 C32 N4 120.7(4) . . ?
C31 C32 C36 124.2(4) . . ?
N4 C32 C36 115.1(4) . . ?
O6 C33 O5 125.0(5) . . ?
O6 C33 C30 124.0(5) . . ?
O5 C33 C30 111.0(4) . . ?
O5 C34 C35 105.9(5) . . ?
N5 C36 C37 120.1(4) . . ?
N5 C36 C32 112.1(4) . . ?
C37 C36 C32 127.8(4) . . ?
C38 C37 C36 119.5(5) . . ?
C37 C38 C39 118.4(4) . . ?
C37 C38 C41 121.6(4) . . ?
C39 C38 C41 120.0(4) . . ?
C40 C39 C38 120.1(4) . . ?
N5 C40 C39 120.0(4) . . ?
N5 C40 C47 113.7(4) . . ?
C39 C40 C47 126.3(4) . . ?
C42 C41 C46 118.9(4) . . ?
C42 C41 C38 121.4(5) . . ?
C46 C41 C38 119.6(4) . . ?
C43 C42 C41 121.2(5) . . ?
C42 C43 C44 118.8(5) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 I2 118.3(4) . . ?
C43 C44 I2 121.0(4) . . ?
C44 C45 C46 119.4(5) . . ?
C45 C46 C41 121.1(5) . . ?
C48 C47 N6 121.9(4) . . ?
C48 C47 C40 124.1(4) . . ?
N6 C47 C40 113.9(4) . . ?
C47 C48 C49 119.2(4) . . ?
C50 C49 C48 119.5(5) . . ?
C50 C49 C52 123.1(5) . . ?
C48 C49 C52 117.5(4) . . ?
C49 C50 C51 119.1(5) . . ?
N6 C51 C50 123.0(4) . . ?
O8 C52 O7 125.3(5) . . ?
O8 C52 C49 122.8(5) . . ?
O7 C52 C49 112.0(4) . . ?
C54 C53 O7 111.3(5) . . ?
N7A C55A C56A 175.5(11) . . ?
N7B C55B C56B 177.4(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C17 2.103(5) . ?
I2 C44 2.102(4) . ?
Ru1 N5 1.972(4) . ?
Ru1 N2 1.980(4) . ?
Ru1 N4 2.043(4) . ?
Ru1 N3 2.056(4) . ?
Ru1 N6 2.056(4) . ?
Ru1 N1 2.060(4) . ?
P1 F2 1.582(4) . ?
P1 F4 1.582(4) . ?
P1 F6 1.585(4) . ?
P1 F5 1.590(4) . ?
P1 F3 1.603(3) . ?
P1 F1 1.607(4) . ?
P2 F10 1.552(5) . ?
P2 F7 1.568(5) . ?
P2 F9 1.576(5) . ?
P2 F8 1.578(4) . ?
P2 F11 1.582(4) . ?
P2 F12 1.592(5) . ?
O1 C6 1.315(6) . ?
O1 C7 1.469(6) . ?
O2 C6 1.193(6) . ?
O3 C25 1.335(6) . ?
O3 C26 1.476(8) . ?
O4 C25 1.213(7) . ?
O5 C33 1.317(6) . ?
O5 C34 1.454(6) . ?
O6 C33 1.201(6) . ?
O7 C52 1.317(6) . ?
O7 C53 1.463(7) . ?
O8 C52 1.197(6) . ?
N1 C1 1.357(6) . ?
N1 C5 1.374(6) . ?
N2 C9 1.344(6) . ?
N2 C13 1.366(6) . ?
N3 C24 1.349(6) . ?
N3 C20 1.391(6) . ?
N4 C28 1.341(6) . ?
N4 C32 1.378(6) . ?
N5 C40 1.336(6) . ?
N5 C36 1.353(6) . ?
N6 C51 1.348(6) . ?
N6 C47 1.375(6) . ?
N7A C55A 1.146(14) . ?
N7B C55B 1.060(17) . ?
C1 C2 1.382(7) . ?
C2 C3 1.391(7) . ?
C3 C4 1.395(7) . ?
C3 C6 1.494(7) . ?
C4 C5 1.386(7) . ?
C5 C9 1.469(6) . ?
C7 C8 1.468(9) . ?
C9 C10 1.377(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.387(7) . ?
C11 C14 1.474(6) . ?
C12 C13 1.385(6) . ?
C13 C20 1.471(6) . ?
C14 C15 1.389(7) . ?
C14 C19 1.407(7) . ?
C15 C16 1.377(7) . ?
C16 C17 1.378(7) . ?
C17 C18 1.368(7) . ?
C18 C19 1.389(7) . ?
C20 C21 1.359(7) . ?
C21 C22 1.403(6) . ?
C22 C23 1.383(7) . ?
C22 C25 1.488(7) . ?
C23 C24 1.347(7) . ?
C26 C27 1.444(11) . ?
C28 C29 1.366(7) . ?
C29 C30 1.375(6) . ?
C30 C31 1.413(7) . ?
C30 C33 1.483(7) . ?
C31 C32 1.373(7) . ?
C32 C36 1.464(6) . ?
C34 C35 1.493(9) . ?
C36 C37 1.400(6) . ?
C37 C38 1.389(7) . ?
C38 C39 1.400(7) . ?
C38 C41 1.479(6) . ?
C39 C40 1.391(6) . ?
C40 C47 1.479(6) . ?
C41 C42 1.382(7) . ?
C41 C46 1.384(7) . ?
C42 C43 1.371(7) . ?
C43 C44 1.406(8) . ?
C44 C45 1.369(7) . ?
C45 C46 1.377(6) . ?
C47 C48 1.361(7) . ?
C48 C49 1.385(7) . ?
C49 C50 1.365(7) . ?
C49 C52 1.515(7) . ?
C50 C51 1.365(7) . ?
C53 C54 1.459(9) . ?
C55A C56A 1.346(15) . ?
C55B C56B 1.424(19) . ?
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
1 0.000 0.962 0.750 460.2 70.9
2 0.228 0.821 0.069 11.0 0.6
3 0.500 0.234 0.250 460.3 70.4
4 0.272 0.179 0.569 11.0 0.5
5 0.728 0.679 0.931 11.0 0.6
6 0.772 0.320 0.431 11.0 0.4
