#------------------------------------------------------------------------------
#$Date: 2024-04-09 11:47:00 +0300 (Tue, 09 Apr 2024) $
#$Revision: 291143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/54/7045477.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_7045477
loop_
_publ_author_name
'Thoresen, Eirik Mydske'
'Balcells, David'
'Øien-Ødegaard, Sigurd'
'Hylland, Knut Tormodssønn'
'Tilset, Mats'
'Amedjkouh, Mohamed'
_publ_section_title
;
 Cyclometalated ruthenium complexes with carboxylated ligands from a
 combined experimental/computational perspective.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2589
_journal_page_last               2601
_journal_paper_doi               10.1039/c7dt03935b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety     'C70 H58 N10 Na2 O12 Ru2, 4(C H4 O), 2(C2 H3 N)'
_chemical_formula_sum            'C78 H80 N12 Na2 O16 Ru2'
_chemical_formula_weight         1689.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-20 deposited with the CCDC.
2018-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                93.898(2)
_cell_angle_beta                 96.346(2)
_cell_angle_gamma                92.495(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5931(7)
_cell_length_b                   12.6268(11)
_cell_length_c                   17.7433(15)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.53
_cell_volume                     1906.5(3)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker AXS, 2016)'
_computing_molecular_graphics    'Diamond v4 (Brandenburg, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker PHOTON100 area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, CMOS detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28651
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_min         2.316
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1351 before and 0.0365 after correction. The Ratio of minimum to maximum transmission is 0.9122. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10644
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+1.8820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9700
_reflns_number_total             10644
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03935b2.cif
_cod_data_source_block           emt-76
_cod_depositor_comments
;
Adding full bibliography for 7045471--7045478.cif.

2024-04-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C39 H40 N6 Na O8 Ru'
_cod_original_formula_weight         844.83
_cod_original_formula_moiety         'C35 H29 N5 Na O6 Ru, 2(C H4 O), C2 H3 N'
_cod_original_formula_units_Z            2
_cod_database_code               7045477
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{C009, N20}
{N00A, C14}
3. Restrained distances
 O007-H007
 0.87 with sigma of 0.01
 O013-C01G = O1-C8
 1.41 with sigma of 0.02
 H00M-O00G
 2.1 with sigma of 0.02
 C01I-H007
 1.895303 with sigma of 0.02
 Na00-H007
 2.892765 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C009) = Uanis(N20)
Uanis(N00A) = Uanis(C14)
5. Others
 Sof(O1)=Sof(H1)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(1)
 Sof(O013)=Sof(H013)=Sof(C01G)=Sof(H01N)=Sof(H01O)=Sof(H01P)=FVAR(1)
 Fixed Sof: C009(0.5) N00A(0.5) H00A(0.5) H00F(0.5) H00B(0.5) H00J(0.5)
 C14(0.5) N20(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C00F(H00A), C00F(H00F), C00J(H00B), C00J(H00J), C00N(H00N), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W), C00Z(H00Z), C011(H011),
 C012(H012), C015(H015), C016(H016), C017(H017), C018(H018), C01A(H01A),
 C01B(H01B), C01C(H01C), C01F(H01F)
6.b Idealised Me refined as rotating group:
 C01E(H01Q,H01R,H01S), C01G(H01N,H01O,H01P), C01H(H01D,H01E,H01G), C01I(H01H,
 H01I,H01J), C01J(H01K,H01L,H01M), C8(H8A,H8B,H8C)
6.c Idealised tetrahedral OH refined as rotating group:
 O00M(H00M), O013(H013), O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.49135(2) 0.80377(2) 0.70251(2) 0.01382(5) Uani 1 1 d . . . .
Na00 Na 0.93593(11) 0.40926(7) 0.91612(5) 0.02632(19) Uani 1 1 d D . . .
N003 N 0.5367(2) 0.64599(13) 0.66934(10) 0.0187(3) Uani 1 1 d . . . .
N004 N 0.2949(2) 0.72153(13) 0.72840(10) 0.0167(3) Uani 1 1 d . . . .
N005 N 0.6866(2) 0.87301(13) 0.66680(10) 0.0169(3) Uani 1 1 d . . . .
N006 N 0.4163(2) 0.82069(13) 0.58812(10) 0.0196(3) Uani 1 1 d . . . .
O007 O 0.9579(2) 0.32832(16) 0.79879(10) 0.0342(4) Uani 1 1 d D . . .
H007 H 1.0434(15) 0.320(3) 0.7776(12) 0.051 Uiso 1 1 d DR . . .
O008 O 0.8564(3) 0.57356(17) 0.90911(13) 0.0486(6) Uani 1 1 d . . . .
C009 C 0.5827(2) 0.80459(14) 0.81373(10) 0.0161(3) Uani 0.5 1 d . P A 1
N00A N 0.4334(2) 0.95053(13) 0.74292(11) 0.0158(3) Uani 0.5 1 d . P A 1
O00B O 0.1916(3) 1.28426(15) 0.71654(14) 0.0489(6) Uani 1 1 d . . . .
O00C O 0.1867(2) 1.16926(18) 0.61667(12) 0.0441(5) Uani 1 1 d . . . .
O00D O 0.8357(3) 0.64209(19) 1.02640(12) 0.0468(5) Uani 1 1 d . . . .
C00E C 0.4163(2) 0.57350(16) 0.67261(12) 0.0194(4) Uani 1 1 d . . . .
C00F C 0.6613(2) 0.72409(16) 0.84700(12) 0.0196(4) Uani 1 1 d . . . .
H00A H 0.6746 0.6609 0.8167 0.023 Uiso 0.5 1 calc R P A 1
H00F H 0.6746 0.6609 0.8167 0.023 Uiso 0.5 1 calc R P A -1
O00G O 0.7295(3) 0.31097(18) 0.95939(14) 0.0501(5) Uani 1 1 d D . . .
C00H C 0.7218(2) 0.73138(18) 0.92286(13) 0.0219(4) Uani 1 1 d . . . .
C00I C 0.2816(2) 0.61532(16) 0.70746(12) 0.0185(4) Uani 1 1 d . . . .
C00J C 0.3528(2) 1.02357(16) 0.70225(12) 0.0188(4) Uani 1 1 d . . . .
H00B H 0.3185 1.0054 0.6500 0.023 Uiso 0.5 1 calc R P A 1
H00J H 0.3185 1.0054 0.6500 0.023 Uiso 0.5 1 calc R P A -1
C00K C 0.5661(2) 0.89651(16) 0.85898(12) 0.0187(4) Uani 1 1 d . . . .
C00L C 0.4839(2) 0.97895(15) 0.81885(12) 0.0184(4) Uani 1 1 d . . . .
O00M O 0.4468(3) 0.3797(2) 0.91744(14) 0.0575(6) Uani 1 1 d . . . .
H00M H 0.5265 0.3923 0.9493 0.086 Uiso 1 1 calc DGR . . .
C00N C 0.1533(3) 0.55209(17) 0.72143(13) 0.0234(4) Uani 1 1 d . . . .
H00N H 0.1452 0.4787 0.7050 0.028 Uiso 1 1 calc R . . .
C00O C 0.5315(3) 0.85241(16) 0.54660(12) 0.0204(4) Uani 1 1 d . . . .
C00P C 0.6249(3) 0.90627(19) 0.93567(13) 0.0253(4) Uani 1 1 d . . . .
H00P H 0.615(3) 0.973(2) 0.9655(17) 0.030 Uiso 1 1 d R . . .
C00Q C 0.1821(3) 0.76348(17) 0.76644(13) 0.0229(4) Uani 1 1 d . . . .
H00Q H 0.1916 0.8370 0.7826 0.027 Uiso 1 1 calc R . . .
C00R C 0.7011(3) 0.8233(2) 0.96786(13) 0.0263(5) Uani 1 1 d . . . .
H00R H 0.7391 0.8289 1.0204 0.032 Uiso 1 1 calc R . . .
C00S C 0.2705(3) 0.80137(19) 0.55211(14) 0.0271(5) Uani 1 1 d . . . .
H00S H 0.1897 0.7783 0.5806 0.033 Uiso 1 1 calc R . . .
C00T C 0.3187(3) 1.12288(16) 0.73359(13) 0.0222(4) Uani 1 1 d . . . .
C00U C 0.6833(3) 0.88188(16) 0.59057(12) 0.0209(4) Uani 1 1 d . . . .
C00V C 0.4243(3) 0.46761(18) 0.64713(15) 0.0295(5) Uani 1 1 d . . . .
H00V H 0.3387 0.4183 0.6497 0.035 Uiso 1 1 calc R . . .
C00W C 0.5023(3) 0.86321(18) 0.46868(13) 0.0255(4) Uani 1 1 d . . . .
H00W H 0.5850 0.8832 0.4403 0.031 Uiso 1 1 calc R . . .
C00X C 0.3713(3) 1.15019(17) 0.80951(15) 0.0280(5) Uani 1 1 d . . . .
H00X H 0.346(4) 1.216(2) 0.8307(17) 0.034 Uiso 1 1 d R . . .
C00Y C 0.8125(3) 0.6418(2) 0.95534(15) 0.0291(5) Uani 1 1 d . . . .
C00Z C 0.2331(3) 0.8137(2) 0.47562(15) 0.0325(5) Uani 1 1 d . . . .
H00Z H 0.1283 0.8013 0.4523 0.039 Uiso 1 1 calc R . . .
C010 C 0.4544(3) 1.07888(18) 0.85189(14) 0.0264(5) Uani 1 1 d . . . .
H010 H 0.491(3) 1.095(2) 0.9024(17) 0.032 Uiso 1 1 d R . . .
C011 C 0.0371(3) 0.59676(18) 0.75944(14) 0.0260(5) Uani 1 1 d . . . .
H011 H -0.0518 0.5548 0.7693 0.031 Uiso 1 1 calc R . . .
C012 C 0.6666(3) 0.61226(18) 0.64160(15) 0.0284(5) Uani 1 1 d . . . .
H012 H 0.7512 0.6625 0.6393 0.034 Uiso 1 1 calc R . . .
O013 O 0.0313(4) 1.3696(2) 0.58042(15) 0.0405(9) Uani 0.757(7) 1 d D P B 2
H013 H 0.0712 1.3234 0.6074 0.061 Uiso 0.757(7) 1 calc GR P B 2
N014 N 1.0661(4) -0.0563(2) 0.88948(19) 0.0603(8) Uani 1 1 d . . . .
C015 C 0.8132(3) 0.9221(2) 0.55943(14) 0.0290(5) Uani 1 1 d . . . .
H015 H 0.8111 0.9234 0.5059 0.035 Uiso 1 1 calc R . . .
C016 C 0.8159(3) 0.91049(17) 0.71206(13) 0.0221(4) Uani 1 1 d . . . .
H016 H 0.8185 0.9056 0.7654 0.027 Uiso 1 1 calc R . . .
C017 C 0.5584(3) 0.43507(19) 0.61806(18) 0.0374(6) Uani 1 1 d . . . .
H017 H 0.5651 0.3633 0.5995 0.045 Uiso 1 1 calc R . . .
C018 C 0.9450(3) 0.9599(2) 0.60654(15) 0.0325(5) Uani 1 1 d . . . .
H018 H 1.0340 0.9884 0.5860 0.039 Uiso 1 1 calc R . . .
C019 C 0.2246(3) 1.19752(19) 0.68449(17) 0.0333(6) Uani 1 1 d . . . .
C01A C 0.0532(3) 0.70373(18) 0.78282(14) 0.0264(5) Uani 1 1 d . . . .
H01A H -0.0238 0.7359 0.8100 0.032 Uiso 1 1 calc R . . .
C01B C 0.9454(3) 0.95576(19) 0.68426(15) 0.0286(5) Uani 1 1 d . . . .
H01B H 1.0333 0.9836 0.7181 0.034 Uiso 1 1 calc R . . .
C01C C 0.3517(3) 0.84451(19) 0.43343(14) 0.0304(5) Uani 1 1 d . . . .
H01C H 0.3292 0.8527 0.3806 0.037 Uiso 1 1 calc R . . .
C01D C 1.0039(3) 0.0197(2) 0.89738(15) 0.0350(6) Uani 1 1 d . . . .
C01E C 0.9227(4) 0.1152(2) 0.9094(2) 0.0500(8) Uani 1 1 d . . . .
H01Q H 0.8187 0.1078 0.8801 0.075 Uiso 1 1 calc GR . . .
H01R H 0.9826 0.1754 0.8928 0.075 Uiso 1 1 calc GR . . .
H01S H 0.9113 0.1276 0.9636 0.075 Uiso 1 1 calc GR . . .
C01F C 0.6828(3) 0.5077(2) 0.61617(17) 0.0369(6) Uani 1 1 d . . . .
H01F H 0.7772 0.4863 0.5978 0.044 Uiso 1 1 calc R . . .
C01G C 0.0936(10) 1.3656(6) 0.5109(4) 0.0432(16) Uani 0.757(7) 1 d D P B 2
H01N H 0.0228 1.3985 0.4732 0.065 Uiso 0.757(7) 1 calc GR P B 2
H01O H 0.1056 1.2913 0.4935 0.065 Uiso 0.757(7) 1 calc GR P B 2
H01P H 0.1962 1.4042 0.5171 0.065 Uiso 0.757(7) 1 calc GR P B 2
C01H C 0.7390(5) 0.2878(4) 1.0370(2) 0.0652(10) Uani 1 1 d . . . .
H01D H 0.8115 0.2310 1.0459 0.098 Uiso 1 1 calc GR . . .
H01E H 0.6349 0.2648 1.0492 0.098 Uiso 1 1 calc GR . . .
H01G H 0.7772 0.3517 1.0694 0.098 Uiso 1 1 calc GR . . .
C01I C 0.8308(4) 0.2840(3) 0.7477(2) 0.0603(10) Uani 1 1 d D . . .
H01H H 0.8326 0.3149 0.6986 0.091 Uiso 1 1 calc GR . . .
H01I H 0.7322 0.2994 0.7682 0.091 Uiso 1 1 calc GR . . .
H01J H 0.8391 0.2069 0.7408 0.091 Uiso 1 1 calc GR . . .
C01J C 0.4443(5) 0.4544(4) 0.8631(3) 0.0886(18) Uani 1 1 d . . . .
H01K H 0.3847 0.4240 0.8156 0.133 Uiso 1 1 calc GR . . .
H01L H 0.5519 0.4735 0.8537 0.133 Uiso 1 1 calc GR . . .
H01M H 0.3945 0.5180 0.8815 0.133 Uiso 1 1 calc GR . . .
O1 O 0.1198(14) 1.2991(9) 0.4970(6) 0.047(3) Uani 0.243(7) 1 d D P B 1
H1 H 0.1837 1.2790 0.5318 0.071 Uiso 0.243(7) 1 calc GR P B 1
C14 C 0.4334(2) 0.95053(13) 0.74292(11) 0.0158(3) Uani 0.5 1 d . P A -1
N20 N 0.5827(2) 0.80459(14) 0.81373(10) 0.0161(3) Uani 0.5 1 d . P A -1
C8 C 0.060(4) 1.3957(19) 0.5216(19) 0.056(7) Uani 0.243(7) 1 d D P B 1
H8A H -0.0375 1.4072 0.4895 0.084 Uiso 0.243(7) 1 calc GR P B 1
H8B H 0.1368 1.4541 0.5179 0.084 Uiso 0.243(7) 1 calc GR P B 1
H8C H 0.0382 1.3930 0.5746 0.084 Uiso 0.243(7) 1 calc GR P B 1
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'
Na Na 0.0362 0.0249 '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'
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
N004 Ru01 N003 77.95(7) . .
N004 Ru01 N006 97.68(7) . .
N005 Ru01 N003 96.68(7) . .
N005 Ru01 N004 173.57(7) . .
N005 Ru01 N006 78.36(7) . .
N005 Ru01 C009 95.28(7) . .
N005 Ru01 N00A 88.85(7) . .
N005 Ru01 C14 88.85(7) . .
N005 Ru01 N20 95.28(7) . .
N006 Ru01 N003 86.91(7) . .
C009 Ru01 N003 97.69(7) . .
C009 Ru01 N004 88.98(7) . .
C009 Ru01 N006 172.59(7) . .
C009 Ru01 N00A 79.25(7) . .
C009 Ru01 C14 79.25(7) . .
N00A Ru01 N003 173.93(7) . .
N00A Ru01 N004 96.68(7) . .
N00A Ru01 N006 96.68(7) . .
C14 Ru01 N003 173.93(7) . .
C14 Ru01 N004 96.68(7) . .
C14 Ru01 N006 96.68(7) . .
C14 Ru01 N00A 0.0 . .
N20 Ru01 N003 97.69(7) . .
N20 Ru01 N004 88.98(7) . .
N20 Ru01 N006 172.59(7) . .
N20 Ru01 C009 0.0 . .
N20 Ru01 N00A 79.25(7) . .
N20 Ru01 C14 79.25(7) . .
O007 Na00 Na00 154.64(7) . 2_767
O007 Na00 O00G 103.79(9) . .
O007 Na00 C00Y 115.73(8) . 2_767
O008 Na00 Na00 65.01(7) . 2_767
O008 Na00 O007 112.08(9) . .
O008 Na00 O00D 127.69(10) . 2_767
O008 Na00 O00G 105.79(9) . .
O008 Na00 C00Y 120.14(9) . 2_767
O00D Na00 Na00 70.56(7) 2_767 2_767
O00D Na00 O007 96.56(8) 2_767 .
O00D Na00 O00G 108.58(9) 2_767 .
O00D Na00 C00Y 20.47(7) 2_767 2_767
O00G Na00 Na00 101.07(7) . 2_767
O00G Na00 C00Y 95.76(8) . 2_767
C00Y Na00 Na00 56.21(6) 2_767 2_767
C00E N003 Ru01 115.10(13) . .
C012 N003 Ru01 126.66(15) . .
C012 N003 C00E 118.11(18) . .
C00I N004 Ru01 116.78(13) . .
C00Q N004 Ru01 125.23(14) . .
C00Q N004 C00I 117.94(18) . .
C00U N005 Ru01 116.38(14) . .
C016 N005 Ru01 125.52(14) . .
C016 N005 C00U 118.10(18) . .
C00O N006 Ru01 114.51(15) . .
C00S N006 Ru01 127.38(15) . .
C00S N006 C00O 118.09(19) . .
Na00 O007 H007 127.0(13) . .
C01I O007 Na00 124.7(2) . .
C01I O007 H007 108.4(13) . .
C00Y O008 Na00 134.77(17) . .
C00F C009 Ru01 126.17(15) . .
C00F C009 C00K 117.61(18) . .
C00K C009 Ru01 116.20(13) . .
C00J N00A Ru01 126.61(15) . .
C00J N00A C00L 117.43(17) . .
C00L N00A Ru01 115.95(13) . .
C00Y O00D Na00 120.63(18) . 2_767
N003 C00E C00I 114.87(17) . .
N003 C00E C00V 121.7(2) . .
C00V C00E C00I 123.4(2) . .
C009 C00F H00A 118.7 . .
C009 C00F H00F 118.7 . .
C009 C00F C00H 122.69(19) . .
H00A C00F H00F 0.0 . .
C00H C00F H00A 118.7 . .
C00H C00F H00F 118.7 . .
N20 C00F C009 0.0 . .
N20 C00F H00A 118.7 . .
N20 C00F H00F 118.7 . .
N20 C00F C00H 122.69(19) . .
C01H O00G Na00 119.6(2) . .
C00F C00H C00R 119.0(2) . .
C00F C00H C00Y 120.1(2) . .
C00R C00H C00Y 120.9(2) . .
N004 C00I C00E 114.77(17) . .
N004 C00I C00N 121.78(19) . .
C00N C00I C00E 123.40(19) . .
N00A C00J H00B 118.3 . .
N00A C00J H00J 118.3 . .
N00A C00J C00T 123.4(2) . .
H00B C00J H00J 0.0 . .
C00T C00J H00B 118.3 . .
C00T C00J H00J 118.3 . .
C14 C00J N00A 0.0 . .
C14 C00J H00B 118.3 . .
C14 C00J H00J 118.3 . .
C14 C00J C00T 123.4(2) . .
C009 C00K C00L 114.13(18) . .
C009 C00K C00P 121.18(19) . .
C00P C00K C00L 124.69(19) . .
N20 C00K C009 0.0 . .
N20 C00K C00L 114.13(18) . .
N20 C00K C00P 121.18(19) . .
N00A C00L C00K 114.42(17) . .
N00A C00L C010 120.73(19) . .
C010 C00L C00K 124.8(2) . .
C14 C00L N00A 0.0 . .
C14 C00L C00K 114.42(17) . .
C14 C00L C010 120.73(19) . .
C01J O00M H00M 109.5 . .
C00I C00N H00N 120.2 . .
C011 C00N C00I 119.5(2) . .
C011 C00N H00N 120.2 . .
N006 C00O C00U 115.14(18) . .
N006 C00O C00W 121.7(2) . .
C00W C00O C00U 123.0(2) . .
C00K C00P H00P 119.1(17) . .
C00R C00P C00K 119.9(2) . .
C00R C00P H00P 121.0(17) . .
N004 C00Q H00Q 118.7 . .
N004 C00Q C01A 122.5(2) . .
C01A C00Q H00Q 118.7 . .
C00H C00R H00R 120.2 . .
C00P C00R C00H 119.6(2) . .
C00P C00R H00R 120.2 . .
N006 C00S H00S 118.5 . .
N006 C00S C00Z 122.9(2) . .
C00Z C00S H00S 118.5 . .
C00J C00T C019 119.7(2) . .
C00X C00T C00J 118.3(2) . .
C00X C00T C019 122.0(2) . .
N005 C00U C00O 114.61(18) . .
N005 C00U C015 121.3(2) . .
C015 C00U C00O 124.0(2) . .
C00E C00V H00V 120.5 . .
C017 C00V C00E 119.1(2) . .
C017 C00V H00V 120.5 . .
C00O C00W H00W 120.5 . .
C01C C00W C00O 119.0(2) . .
C01C C00W H00W 120.5 . .
C00T C00X H00X 118.1(19) . .
C010 C00X C00T 119.7(2) . .
C010 C00X H00X 122.2(19) . .
O008 C00Y Na00 93.14(16) . 2_767
O008 C00Y O00D 125.8(2) . .
O008 C00Y C00H 117.1(2) . .
O00D C00Y Na00 38.90(12) . 2_767
O00D C00Y C00H 117.1(2) . .
C00H C00Y Na00 142.95(18) . 2_767
C00S C00Z H00Z 120.7 . .
C00S C00Z C01C 118.6(2) . .
C01C C00Z H00Z 120.7 . .
C00L C010 H010 118.3(19) . .
C00X C010 C00L 120.4(2) . .
C00X C010 H010 121.3(19) . .
C00N C011 H011 120.7 . .
C01A C011 C00N 118.6(2) . .
C01A C011 H011 120.7 . .
N003 C012 H012 118.5 . .
N003 C012 C01F 123.0(2) . .
C01F C012 H012 118.5 . .
C01G O013 H013 109.5 . .
C00U C015 H015 120.1 . .
C018 C015 C00U 119.8(2) . .
C018 C015 H015 120.1 . .
N005 C016 H016 118.6 . .
N005 C016 C01B 122.8(2) . .
C01B C016 H016 118.6 . .
C00V C017 H017 120.2 . .
C00V C017 C01F 119.6(2) . .
C01F C017 H017 120.2 . .
C015 C018 H018 120.6 . .
C015 C018 C01B 118.8(2) . .
C01B C018 H018 120.6 . .
O00B C019 C00T 116.9(3) . .
O00C C019 O00B 124.7(2) . .
O00C C019 C00T 118.3(2) . .
C00Q C01A C011 119.5(2) . .
C00Q C01A H01A 120.2 . .
C011 C01A H01A 120.2 . .
C016 C01B C018 119.0(2) . .
C016 C01B H01B 120.5 . .
C018 C01B H01B 120.5 . .
C00W C01C C00Z 119.6(2) . .
C00W C01C H01C 120.2 . .
C00Z C01C H01C 120.2 . .
N014 C01D C01E 178.2(4) . .
C01D C01E H01Q 109.5 . .
C01D C01E H01R 109.5 . .
C01D C01E H01S 109.5 . .
H01Q C01E H01R 109.5 . .
H01Q C01E H01S 109.5 . .
H01R C01E H01S 109.5 . .
C012 C01F H01F 120.8 . .
C017 C01F C012 118.4(2) . .
C017 C01F H01F 120.8 . .
O013 C01G H01N 109.5 . .
O013 C01G H01O 109.5 . .
O013 C01G H01P 109.5 . .
H01N C01G H01O 109.5 . .
H01N C01G H01P 109.5 . .
H01O C01G H01P 109.5 . .
O00G C01H H01D 109.5 . .
O00G C01H H01E 109.5 . .
O00G C01H H01G 109.5 . .
H01D C01H H01E 109.5 . .
H01D C01H H01G 109.5 . .
H01E C01H H01G 109.5 . .
O007 C01I H01H 109.5 . .
O007 C01I H01I 109.5 . .
O007 C01I H01J 109.5 . .
H01H C01I H01I 109.5 . .
H01H C01I H01J 109.5 . .
H01I C01I H01J 109.5 . .
O00M C01J H01K 109.5 . .
O00M C01J H01L 109.5 . .
O00M C01J H01M 109.5 . .
H01K C01J H01L 109.5 . .
H01K C01J H01M 109.5 . .
H01L C01J H01M 109.5 . .
C8 O1 H1 109.5 . .
C00J C14 Ru01 126.61(15) . .
C00J C14 C00L 117.43(17) . .
C00L C14 Ru01 115.95(13) . .
C00F N20 Ru01 126.17(15) . .
C00F N20 C00K 117.61(18) . .
C00K N20 Ru01 116.20(13) . .
O1 C8 H8A 109.5 . .
O1 C8 H8B 109.5 . .
O1 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru01 N003 2.1038(17) .
Ru01 N004 2.0551(17) .
Ru01 N005 2.0403(17) .
Ru01 N006 2.0888(18) .
Ru01 C009 2.0407(18) .
Ru01 N00A 2.0432(17) .
Ru01 C14 2.0432(17) .
Ru01 N20 2.0407(18) .
Na00 Na00 3.6678(19) 2_767
Na00 O007 2.286(2) .
Na00 O008 2.220(2) .
Na00 O00D 2.252(2) 2_767
Na00 O00G 2.349(2) .
Na00 C00Y 3.086(3) 2_767
N003 C00E 1.360(3) .
N003 C012 1.343(3) .
N004 C00I 1.363(3) .
N004 C00Q 1.348(3) .
N005 C00U 1.362(3) .
N005 C016 1.345(3) .
N006 C00O 1.361(3) .
N006 C00S 1.346(3) .
O007 H007 0.867(9) .
O007 C01I 1.410(4) .
O008 C00Y 1.248(3) .
C009 C00F 1.375(3) .
C009 C00K 1.387(3) .
N00A C00J 1.374(3) .
N00A C00L 1.387(3) .
O00B C019 1.258(3) .
O00C C019 1.235(4) .
O00D Na00 2.252(2) 2_767
O00D C00Y 1.254(3) .
C00E C00I 1.472(3) .
C00E C00V 1.389(3) .
C00F H00A 0.9500 .
C00F H00F 0.9500 .
C00F C00H 1.384(3) .
C00F N20 1.375(3) .
O00G C01H 1.421(4) .
C00H C00R 1.392(3) .
C00H C00Y 1.512(3) .
C00I C00N 1.388(3) .
C00J H00B 0.9500 .
C00J H00J 0.9500 .
C00J C00T 1.393(3) .
C00J C14 1.374(3) .
C00K C00L 1.464(3) .
C00K C00P 1.394(3) .
C00K N20 1.387(3) .
C00L C010 1.400(3) .
C00L C14 1.387(3) .
O00M H00M 0.8400 .
O00M C01J 1.393(4) .
C00N H00N 0.9500 .
C00N C011 1.384(3) .
C00O C00U 1.463(3) .
C00O C00W 1.395(3) .
C00P H00P 0.98(3) .
C00P C00R 1.383(3) .
C00Q H00Q 0.9500 .
C00Q C01A 1.382(3) .
C00R H00R 0.9500 .
C00S H00S 0.9500 .
C00S C00Z 1.380(3) .
C00T C00X 1.388(4) .
C00T C019 1.524(3) .
C00U C015 1.390(3) .
C00V H00V 0.9500 .
C00V C017 1.380(4) .
C00W H00W 0.9500 .
C00W C01C 1.377(4) .
C00X H00X 0.94(3) .
C00X C010 1.384(3) .
C00Y Na00 3.086(3) 2_767
C00Z H00Z 0.9500 .
C00Z C01C 1.388(4) .
C010 H010 0.92(3) .
C011 H011 0.9500 .
C011 C01A 1.382(3) .
C012 H012 0.9500 .
C012 C01F 1.384(3) .
O013 H013 0.8400 .
O013 C01G 1.398(8) .
N014 C01D 1.126(4) .
C015 H015 0.9500 .
C015 C018 1.378(4) .
C016 H016 0.9500 .
C016 C01B 1.383(3) .
C017 H017 0.9500 .
C017 C01F 1.383(4) .
C018 H018 0.9500 .
C018 C01B 1.383(4) .
C01A H01A 0.9500 .
C01B H01B 0.9500 .
C01C H01C 0.9500 .
C01D C01E 1.434(4) .
C01E H01Q 0.9800 .
C01E H01R 0.9800 .
C01E H01S 0.9800 .
C01F H01F 0.9500 .
C01G H01N 0.9800 .
C01G H01O 0.9800 .
C01G H01P 0.9800 .
C01H H01D 0.9800 .
C01H H01E 0.9800 .
C01H H01G 0.9800 .
C01I H01H 0.9800 .
C01I H01I 0.9800 .
C01I H01J 0.9800 .
C01J H01K 0.9800 .
C01J H01L 0.9800 .
C01J H01M 0.9800 .
O1 H1 0.8400 .
O1 C8 1.406(14) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
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
Ru01 N003 C00E C00I -7.0(2) . .
Ru01 N003 C00E C00V 175.10(18) . .
Ru01 N003 C012 C01F -175.4(2) . .
Ru01 N004 C00I C00E 3.2(2) . .
Ru01 N004 C00I C00N -179.42(16) . .
Ru01 N004 C00Q C01A -179.35(17) . .
Ru01 N005 C00U C00O 7.4(2) . .
Ru01 N005 C00U C015 -176.22(17) . .
Ru01 N005 C016 C01B 179.36(17) . .
Ru01 N006 C00O C00U -7.3(2) . .
Ru01 N006 C00O C00W 177.30(16) . .
Ru01 N006 C00S C00Z -179.05(18) . .
Ru01 C009 C00F C00H 179.05(15) . .
Ru01 C009 C00F N20 0(100) . .
Ru01 C009 C00K C00L 0.2(2) . .
Ru01 C009 C00K C00P -179.54(17) . .
Ru01 C009 C00K N20 0(100) . .
Ru01 N00A C00J C00T -179.35(15) . .
Ru01 N00A C00J C14 0(100) . .
Ru01 N00A C00L C00K -2.4(2) . .
Ru01 N00A C00L C010 178.25(17) . .
Ru01 N00A C00L C14 0(100) . .
Na00 O008 C00Y Na00 40.3(3) . 2_767
Na00 O008 C00Y O00D 17.4(5) . .
Na00 O008 C00Y C00H -161.83(19) . .
Na00 O00D C00Y O008 38.2(4) 2_767 .
Na00 O00D C00Y C00H -142.56(17) 2_767 .
N003 C00E C00I N004 2.6(3) . .
N003 C00E C00I C00N -174.7(2) . .
N003 C00E C00V C017 0.3(4) . .
N003 C012 C01F C017 1.3(4) . .
N004 C00I C00N C011 -1.8(3) . .
N004 C00Q C01A C011 -0.3(4) . .
N005 C00U C015 C018 -4.0(4) . .
N005 C016 C01B C018 -2.2(4) . .
N006 C00O C00U N005 0.1(3) . .
N006 C00O C00U C015 -176.2(2) . .
N006 C00O C00W C01C 2.1(3) . .
N006 C00S C00Z C01C 1.8(4) . .
C009 C00F C00H C00R 0.8(3) . .
C009 C00F C00H C00Y -177.65(19) . .
C009 C00F N20 Ru01 0(85) . .
C009 C00F N20 C00K 0(100) . .
C009 C00K C00L N00A 1.4(3) . .
C009 C00K C00L C010 -179.2(2) . .
C009 C00K C00L C14 1.4(3) . .
C009 C00K C00P C00R -0.1(3) . .
C009 C00K N20 Ru01 0(100) . .
C009 C00K N20 C00F 0(100) . .
N00A C00J C00T C00X 1.2(3) . .
N00A C00J C00T C019 -178.31(19) . .
N00A C00J C14 Ru01 0(83) . .
N00A C00J C14 C00L 0(100) . .
N00A C00L C010 C00X 1.3(3) . .
N00A C00L C14 Ru01 0(100) . .
N00A C00L C14 C00J 0(100) . .
C00E N003 C012 C01F 0.2(4) . .
C00E C00I C00N C011 175.3(2) . .
C00E C00V C017 C01F 1.2(4) . .
C00F C009 C00K C00L 178.80(17) . .
C00F C009 C00K C00P -0.9(3) . .
C00F C009 C00K N20 0(95) . .
C00F C00H C00R C00P -1.9(3) . .
C00F C00H C00Y Na00 155.34(19) . 2_767
C00F C00H C00Y O008 14.0(3) . .
C00F C00H C00Y O00D -165.3(2) . .
C00H C00F N20 Ru01 179.05(15) . .
C00H C00F N20 C00K 0.6(3) . .
C00I N004 C00Q C01A -1.8(3) . .
C00I C00E C00V C017 -177.4(2) . .
C00I C00N C011 C01A -0.3(4) . .
C00J N00A C00L C00K 178.80(17) . .
C00J N00A C00L C010 -0.6(3) . .
C00J N00A C00L C14 0(97) . .
C00J C00T C00X C010 -0.4(3) . .
C00J C00T C019 O00B 177.1(2) . .
C00J C00T C019 O00C -3.1(3) . .
C00K C009 C00F C00H 0.6(3) . .
C00K C009 C00F N20 0(83) . .
C00K C00L C010 C00X -178.0(2) . .
C00K C00L C14 Ru01 -2.4(2) . .
C00K C00L C14 C00J 178.80(17) . .
C00K C00P C00R C00H 1.5(4) . .
C00L N00A C00J C00T -0.7(3) . .
C00L N00A C00J C14 0(81) . .
C00L C00K C00P C00R -179.8(2) . .
C00L C00K N20 Ru01 0.2(2) . .
C00L C00K N20 C00F 178.80(17) . .
C00N C011 C01A C00Q 1.3(4) . .
C00O N006 C00S C00Z -0.9(3) . .
C00O C00U C015 C018 171.9(2) . .
C00O C00W C01C C00Z -1.1(3) . .
C00P C00K C00L N00A -178.9(2) . .
C00P C00K C00L C010 0.5(4) . .
C00P C00K C00L C14 -178.9(2) . .
C00P C00K N20 Ru01 -179.54(17) . .
C00P C00K N20 C00F -0.9(3) . .
C00Q N004 C00I C00E -174.52(19) . .
C00Q N004 C00I C00N 2.8(3) . .
C00R C00H C00Y Na00 -23.1(4) . 2_767
C00R C00H C00Y O008 -164.4(2) . .
C00R C00H C00Y O00D 16.3(3) . .
C00S N006 C00O C00U 174.32(19) . .
C00S N006 C00O C00W -1.1(3) . .
C00S C00Z C01C C00W -0.8(4) . .
C00T C00J C14 Ru01 -179.35(15) . .
C00T C00J C14 C00L -0.7(3) . .
C00T C00X C010 C00L -0.8(4) . .
C00U N005 C016 C01B -1.0(3) . .
C00U C00O C00W C01C -173.0(2) . .
C00U C015 C018 C01B 0.8(4) . .
C00V C00E C00I N004 -179.6(2) . .
C00V C00E C00I C00N 3.1(3) . .
C00V C017 C01F C012 -2.0(5) . .
C00W C00O C00U N005 175.44(19) . .
C00W C00O C00U C015 -0.8(3) . .
C00X C00T C019 O00B -2.4(3) . .
C00X C00T C019 O00C 177.4(2) . .
C00Y C00H C00R C00P 176.6(2) . .
C010 C00L C14 Ru01 178.25(16) . .
C010 C00L C14 C00J -0.6(3) . .
C012 N003 C00E C00I 176.8(2) . .
C012 N003 C00E C00V -1.0(3) . .
C015 C018 C01B C016 2.2(4) . .
C016 N005 C00U C00O -172.23(18) . .
C016 N005 C00U C015 4.1(3) . .
C019 C00T C00X C010 179.1(2) . .
C14 C00J C00T C00X 1.2(3) . .
C14 C00J C00T C019 -178.31(19) . .
C14 C00L C010 C00X 1.3(3) . .
N20 C00F C00H C00R 0.8(3) . .
N20 C00F C00H C00Y -177.65(19) . .
N20 C00K C00L N00A 1.4(3) . .
N20 C00K C00L C010 -179.2(2) . .
N20 C00K C00L C14 1.4(3) . .
N20 C00K C00P C00R -0.1(3) . .
