#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180033 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/27/7032733.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_7032733
loop_
_publ_author_name
'Ru, Jing'
'Gao, Feng'
'Yao, Min-Xia'
'Wu, Tao'
'Zuo, Jing-Lin'
_publ_section_title
;
 Crystal structures and magnetic properties of chiral heterobimetallic
 chains based on the dicyanoruthenate building block.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18047
_journal_page_last               18055
_journal_paper_doi               10.1039/c4dt02518k
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_sum            'C38 H34 Mn N6 O4 Ru'
_chemical_formula_weight         794.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 97.497(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8040(13)
_cell_length_b                   13.3524(16)
_cell_length_c                   12.7899(15)
_cell_measurement_reflns_used    3572
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.21
_cell_volume                     1829.3(4)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14155
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6025
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                5353
_reflns_number_total             6025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02518k2.cif
_cod_data_source_block           20131230f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032733--7032736.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)   '
_cod_database_code               7032733
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Ru1 Ru 0.64048(3) 0.91099(3) 0.06274(3) 0.02758(12) Uani 1 1 d .
C1 C 0.6789(5) 1.0715(4) 0.2204(4) 0.0357(12) Uani 1 1 d .
H1 H 0.6764 1.1394 0.2362 0.043 Uiso 1 1 calc R
C2 C 0.6938(5) 1.0019(4) 0.3097(4) 0.0377(12) Uani 1 1 d .
C3 C 0.7038(6) 1.0428(5) 0.4086(4) 0.0524(16) Uani 1 1 d .
H3 H 0.6930 1.1114 0.4158 0.063 Uiso 1 1 calc R
C4 C 0.7297(8) 0.9840(6) 0.4987(6) 0.069(2) Uani 1 1 d .
H4 H 0.7320 1.0119 0.5655 0.083 Uiso 1 1 calc R
C5 C 0.7520(7) 0.8827(6) 0.4861(5) 0.064(2) Uani 1 1 d .
H5 H 0.7729 0.8426 0.5452 0.077 Uiso 1 1 calc R
C6 C 0.7436(6) 0.8404(5) 0.3860(4) 0.0489(15) Uani 1 1 d .
H6 H 0.7606 0.7726 0.3793 0.059 Uiso 1 1 calc R
C7 C 0.7099(4) 0.8981(5) 0.2950(4) 0.0392(13) Uani 1 1 d .
C8 C 0.6726(5) 1.1276(4) 0.0443(4) 0.0406(13) Uani 1 1 d .
H8A H 0.7577 1.1372 0.0296 0.049 Uiso 1 1 calc R
H8B H 0.6432 1.1904 0.0701 0.049 Uiso 1 1 calc R
C9 C 0.5905(5) 1.0967(4) -0.0553(4) 0.0412(13) Uani 1 1 d .
H9A H 0.5040 1.1124 -0.0493 0.049 Uiso 1 1 calc R
H9B H 0.6145 1.1331 -0.1152 0.049 Uiso 1 1 calc R
C10 C 0.5985(6) 0.8494(5) -0.1905(4) 0.0372(14) Uani 1 1 d .
C11 C 0.5909(6) 0.8238(6) -0.2993(5) 0.0558(17) Uani 1 1 d .
H11 H 0.5894 0.8751 -0.3485 0.067 Uiso 1 1 calc R
C12 C 0.5857(6) 0.7279(6) -0.3340(5) 0.0573(17) Uani 1 1 d .
H12 H 0.5817 0.7141 -0.4056 0.069 Uiso 1 1 calc R
C13 C 0.5864(5) 0.6504(5) -0.2613(5) 0.0464(14) Uani 1 1 d .
H13 H 0.5804 0.5844 -0.2847 0.056 Uiso 1 1 calc R
C14 C 0.5959(5) 0.6706(4) -0.1546(4) 0.0392(13) Uani 1 1 d .
H14 H 0.6003 0.6173 -0.1075 0.047 Uiso 1 1 calc R
C15 C 0.5992(4) 0.7692(4) -0.1144(4) 0.0324(12) Uani 1 1 d .
C16 C 0.5955(5) 0.9527(5) -0.1637(5) 0.0396(14) Uani 1 1 d .
H16 H 0.5860 0.9983 -0.2192 0.047 Uiso 1 1 calc R
C17 C 1.0665(5) 0.7365(4) 0.2609(4) 0.0378(12) Uani 1 1 d .
C18 C 1.0265(6) 0.6752(6) 0.3385(5) 0.0555(17) Uani 1 1 d .
H18 H 1.0015 0.7043 0.3985 0.067 Uiso 1 1 calc R
C19 C 1.0233(6) 0.5722(5) 0.3277(5) 0.0589(17) Uani 1 1 d .
H19 H 0.9922 0.5324 0.3779 0.071 Uiso 1 1 calc R
C20 C 1.0666(6) 0.5293(5) 0.2417(5) 0.0535(16) Uani 1 1 d .
H20 H 1.0662 0.4600 0.2346 0.064 Uiso 1 1 calc R
C21 C 1.1101(5) 0.5877(4) 0.1667(5) 0.0444(14) Uani 1 1 d .
H21 H 1.1410 0.5567 0.1103 0.053 Uiso 1 1 calc R
C22 C 1.1096(4) 0.6913(4) 0.1717(4) 0.0338(12) Uani 1 1 d .
C23 C 1.0698(5) 0.8419(4) 0.2784(4) 0.0375(13) Uani 1 1 d .
H23 H 1.0441 0.8646 0.3408 0.045 Uiso 1 1 calc R
C24 C 1.1109(5) 1.0161(4) 0.2428(4) 0.0366(12) Uani 1 1 d .
H24 H 1.1994 1.0340 0.2582 0.044 Uiso 1 1 calc R
C25 C 1.0482(6) 1.0462(5) 0.3389(5) 0.0553(17) Uani 1 1 d .
H25A H 1.0909 1.0146 0.4018 0.066 Uiso 1 1 calc R
H25B H 0.9620 1.0239 0.3296 0.066 Uiso 1 1 calc R
C26 C 1.0534(8) 1.1616(6) 0.3513(6) 0.072(2) Uani 1 1 d .
H26A H 1.0072 1.1812 0.4082 0.086 Uiso 1 1 calc R
H26B H 1.1395 1.1823 0.3702 0.086 Uiso 1 1 calc R
C27 C 0.9992(6) 1.2147(5) 0.2510(5) 0.0566(17) Uani 1 1 d .
H27A H 1.0067 1.2865 0.2613 0.068 Uiso 1 1 calc R
H27B H 0.9111 1.1987 0.2355 0.068 Uiso 1 1 calc R
C28 C 1.0654(5) 1.1843(4) 0.1578(5) 0.0439(14) Uani 1 1 d .
H28A H 1.0265 1.2175 0.0944 0.053 Uiso 1 1 calc R
H28B H 1.1521 1.2051 0.1704 0.053 Uiso 1 1 calc R
C29 C 1.0583(5) 1.0717(4) 0.1426(4) 0.0383(12) Uani 1 1 d .
H29 H 0.9696 1.0542 0.1280 0.046 Uiso 1 1 calc R
C30 C 1.2155(5) 1.0422(4) -0.1028(4) 0.0376(12) Uani 1 1 d .
C31 C 1.2629(5) 1.1110(5) -0.1702(4) 0.0488(15) Uani 1 1 d .
H31 H 1.2632 1.1789 -0.1542 0.059 Uiso 1 1 calc R
C32 C 1.3087(6) 1.0788(5) -0.2598(5) 0.0524(16) Uani 1 1 d .
H32 H 1.3409 1.1246 -0.3040 0.063 Uiso 1 1 calc R
C33 C 1.3066(5) 0.9783(5) -0.2835(5) 0.0507(16) Uani 1 1 d .
H33 H 1.3373 0.9569 -0.3444 0.061 Uiso 1 1 calc R
C34 C 1.2611(4) 0.9093(6) -0.2206(4) 0.0481(12) Uani 1 1 d .
H34 H 1.2608 0.8419 -0.2387 0.058 Uiso 1 1 calc R
C35 C 1.2148(4) 0.9391(4) -0.1290(4) 0.0366(13) Uani 1 1 d .
C36 C 1.1602(5) 1.0821(4) -0.0153(4) 0.0367(12) Uani 1 1 d .
H36 H 1.1524 1.1513 -0.0105 0.044 Uiso 1 1 calc R
C37 C 0.4563(4) 0.9127(5) 0.0964(3) 0.0305(9) Uani 1 1 d .
C38 C 0.8231(4) 0.8928(4) 0.0345(4) 0.0299(12) Uani 1 1 d .
Mn1 Mn 1.13991(6) 0.88204(5) 0.06895(6) 0.0278(2) Uani 1 1 d .
N1 N 0.6691(4) 1.0482(4) 0.1254(3) 0.0298(10) Uani 1 1 d .
N2 N 0.6047(4) 0.9886(3) -0.0710(3) 0.0318(10) Uani 1 1 d .
N3 N 1.1048(3) 0.9082(4) 0.2164(3) 0.0333(8) Uani 1 1 d .
N4 N 1.1207(4) 1.0279(4) 0.0567(3) 0.0333(10) Uani 1 1 d .
N5 N 0.9242(4) 0.8765(3) 0.0252(3) 0.0366(11) Uani 1 1 d .
N6 N 1.3560(3) 0.9067(4) 0.1141(3) 0.0373(9) Uani 1 1 d .
O1 O 0.5983(3) 0.7811(3) -0.0153(3) 0.0347(8) Uani 1 1 d .
O2 O 0.6986(3) 0.8497(3) 0.2046(3) 0.0368(9) Uani 1 1 d .
O3 O 1.1690(3) 0.8690(3) -0.0708(3) 0.0376(9) Uani 1 1 d .
O4 O 1.1500(3) 0.7435(3) 0.0949(3) 0.0379(9) Uani 1 1 d .
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'
Mn Mn 0.3368 0.7283 '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
N2 Ru1 N1 82.57(17) .
N2 Ru1 O2 170.53(17) .
N1 Ru1 O2 89.87(16) .
N2 Ru1 O1 90.93(17) .
N1 Ru1 O1 172.93(17) .
O2 Ru1 O1 96.86(14) .
N2 Ru1 C38 89.66(18) .
N1 Ru1 C38 94.36(18) .
O2 Ru1 C38 85.22(17) .
O1 Ru1 C38 88.37(17) .
N2 Ru1 C37 95.05(17) .
N1 Ru1 C37 90.5(2) .
O2 Ru1 C37 90.69(16) .
O1 Ru1 C37 87.2(2) .
C38 Ru1 C37 173.6(2) .
N1 C1 C2 126.1(5) .
N1 C1 H1 116.9 .
C2 C1 H1 116.9 .
C3 C2 C7 121.2(6) .
C3 C2 C1 117.0(5) .
C7 C2 C1 121.5(5) .
C2 C3 C4 121.5(7) .
C2 C3 H3 119.2 .
C4 C3 H3 119.2 .
C5 C4 C3 118.2(7) .
C5 C4 H4 120.9 .
C3 C4 H4 120.9 .
C4 C5 C6 120.8(7) .
C4 C5 H5 119.6 .
C6 C5 H5 119.6 .
C5 C6 C7 121.3(6) .
C5 C6 H6 119.4 .
C7 C6 H6 119.4 .
O2 C7 C6 116.3(6) .
O2 C7 C2 126.8(5) .
C6 C7 C2 116.8(5) .
N1 C8 C9 109.1(4) .
N1 C8 H8A 109.9 .
C9 C8 H8A 109.9 .
N1 C8 H8B 109.9 .
C9 C8 H8B 109.9 .
H8A C8 H8B 108.3 .
N2 C9 C8 108.9(5) .
N2 C9 H9A 109.9 .
C8 C9 H9A 109.9 .
N2 C9 H9B 109.9 .
C8 C9 H9B 109.9 .
H9A C9 H9B 108.3 .
C16 C10 C11 117.9(6) .
C16 C10 C15 123.6(5) .
C11 C10 C15 118.3(6) .
C12 C11 C10 122.8(6) .
C12 C11 H11 118.6 .
C10 C11 H11 118.6 .
C11 C12 C13 119.2(6) .
C11 C12 H12 120.4 .
C13 C12 H12 120.4 .
C14 C13 C12 120.6(6) .
C14 C13 H13 119.7 .
C12 C13 H13 119.7 .
C13 C14 C15 122.4(6) .
C13 C14 H14 118.8 .
C15 C14 H14 118.8 .
O1 C15 C14 118.2(5) .
O1 C15 C10 125.1(5) .
C14 C15 C10 116.6(5) .
N2 C16 C10 126.1(5) .
N2 C16 H16 117.0 .
C10 C16 H16 117.0 .
C18 C17 C22 119.0(6) .
C18 C17 C23 118.1(6) .
C22 C17 C23 122.8(5) .
C19 C18 C17 121.1(7) .
C19 C18 H18 119.4 .
C17 C18 H18 119.4 .
C20 C19 C18 119.2(6) .
C20 C19 H19 120.4 .
C18 C19 H19 120.4 .
C21 C20 C19 120.5(6) .
C21 C20 H20 119.7 .
C19 C20 H20 119.7 .
C20 C21 C22 122.3(6) .
C20 C21 H21 118.9 .
C22 C21 H21 118.9 .
O4 C22 C21 119.2(5) .
O4 C22 C17 123.1(5) .
C21 C22 C17 117.7(5) .
N3 C23 C17 126.2(5) .
N3 C23 H23 116.9 .
C17 C23 H23 116.9 .
N3 C24 C29 106.3(4) .
N3 C24 C25 115.2(5) .
C29 C24 C25 113.0(5) .
N3 C24 H24 107.3 .
C29 C24 H24 107.3 .
C25 C24 H24 107.3 .
C24 C25 C26 109.2(5) .
C24 C25 H25A 109.8 .
C26 C25 H25A 109.8 .
C24 C25 H25B 109.8 .
C26 C25 H25B 109.8 .
H25A C25 H25B 108.3 .
C27 C26 C25 111.9(6) .
C27 C26 H26A 109.2 .
C25 C26 H26A 109.2 .
C27 C26 H26B 109.2 .
C25 C26 H26B 109.2 .
H26A C26 H26B 107.9 .
C26 C27 C28 111.7(5) .
C26 C27 H27A 109.3 .
C28 C27 H27A 109.3 .
C26 C27 H27B 109.3 .
C28 C27 H27B 109.3 .
H27A C27 H27B 107.9 .
C29 C28 C27 110.1(5) .
C29 C28 H28A 109.6 .
C27 C28 H28A 109.6 .
C29 C28 H28B 109.6 .
C27 C28 H28B 109.6 .
H28A C28 H28B 108.2 .
N4 C29 C28 117.7(5) .
N4 C29 C24 106.0(4) .
C28 C29 C24 111.5(5) .
N4 C29 H29 107.0 .
C28 C29 H29 107.0 .
C24 C29 H29 107.0 .
C31 C30 C35 118.9(5) .
C31 C30 C36 117.2(6) .
C35 C30 C36 123.7(5) .
C32 C31 C30 120.5(6) .
C32 C31 H31 119.7 .
C30 C31 H31 119.7 .
C31 C32 C33 119.4(5) .
C31 C32 H32 120.3 .
C33 C32 H32 120.3 .
C34 C33 C32 121.9(6) .
C34 C33 H33 119.1 .
C32 C33 H33 119.1 .
C33 C34 C35 120.3(7) .
C33 C34 H34 119.9 .
C35 C34 H34 119.9 .
O3 C35 C34 118.0(6) .
O3 C35 C30 122.9(4) .
C34 C35 C30 119.1(6) .
N4 C36 C30 123.9(6) .
N4 C36 H36 118.0 .
C30 C36 H36 118.0 .
N6 C37 Ru1 175.4(6) 1_455
N5 C38 Ru1 174.2(4) .
O3 Mn1 O4 93.69(16) .
O3 Mn1 N4 92.59(17) .
O4 Mn1 N4 173.50(17) .
O3 Mn1 N3 175.1(2) .
O4 Mn1 N3 91.1(2) .
N4 Mn1 N3 82.6(2) .
O3 Mn1 N5 93.17(16) .
O4 Mn1 N5 92.54(16) .
N4 Mn1 N5 85.43(16) .
N3 Mn1 N5 85.68(14) .
O3 Mn1 N6 87.85(15) .
O4 Mn1 N6 93.54(18) .
N4 Mn1 N6 88.37(18) .
N3 Mn1 N6 92.78(14) .
N5 Mn1 N6 173.75(18) .
C1 N1 C8 119.8(5) .
C1 N1 Ru1 127.3(4) .
C8 N1 Ru1 112.9(3) .
C16 N2 C9 120.1(5) .
C16 N2 Ru1 126.0(4) .
C9 N2 Ru1 113.9(3) .
C23 N3 C24 122.8(5) .
C23 N3 Mn1 124.8(4) .
C24 N3 Mn1 112.1(3) .
C36 N4 C29 122.3(5) .
C36 N4 Mn1 125.0(4) .
C29 N4 Mn1 112.6(3) .
C38 N5 Mn1 156.4(4) .
C37 N6 Mn1 154.3(4) 1_655
C15 O1 Ru1 124.4(3) .
C7 O2 Ru1 125.0(4) .
C35 O3 Mn1 126.3(3) .
C22 O4 Mn1 129.2(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 1.994(4) .
Ru1 N1 2.008(5) .
Ru1 O2 2.015(4) .
Ru1 O1 2.023(4) .
Ru1 C38 2.066(4) .
Ru1 C37 2.091(4) .
C1 N1 1.245(7) .
C1 C2 1.464(8) .
C1 H1 0.9300 .
C2 C3 1.369(8) .
C2 C7 1.412(9) .
C3 C4 1.392(9) .
C3 H3 0.9300 .
C4 C5 1.386(11) .
C4 H4 0.9300 .
C5 C6 1.391(9) .
C5 H5 0.9300 .
C6 C7 1.403(8) .
C6 H6 0.9300 .
C7 O2 1.317(6) .
C8 N1 1.488(7) .
C8 C9 1.511(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.469(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C16 1.423(8) .
C10 C11 1.424(8) .
C10 C15 1.447(8) .
C11 C12 1.354(10) .
C11 H11 0.9300 .
C12 C13 1.391(9) .
C12 H12 0.9300 .
C13 C14 1.381(8) .
C13 H13 0.9300 .
C14 C15 1.412(8) .
C14 H14 0.9300 .
C15 O1 1.278(6) .
C16 N2 1.271(7) .
C16 H16 0.9300 .
C17 C18 1.398(8) .
C17 C22 1.422(7) .
C17 C23 1.424(8) .
C18 C19 1.383(10) .
C18 H18 0.9300 .
C19 C20 1.374(9) .
C19 H19 0.9300 .
C20 C21 1.366(8) .
C20 H20 0.9300 .
C21 C22 1.385(8) .
C21 H21 0.9300 .
C22 O4 1.323(6) .
C23 N3 1.278(7) .
C23 H23 0.9300 .
C24 N3 1.480(8) .
C24 C29 1.525(8) .
C24 C25 1.532(7) .
C24 H24 0.9800 .
C25 C26 1.550(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.515(11) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.522(8) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.518(8) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N4 1.483(7) .
C29 H29 0.9800 .
C30 C31 1.402(7) .
C30 C35 1.415(8) .
C30 C36 1.438(7) .
C31 C32 1.375(9) .
C31 H31 0.9300 .
C32 C33 1.376(9) .
C32 H32 0.9300 .
C33 C34 1.357(9) .
C33 H33 0.9300 .
C34 C35 1.391(7) .
C34 H34 0.9300 .
C35 O3 1.331(6) .
C36 N4 1.286(7) .
C36 H36 0.9300 .
C37 N6 1.138(5) 1_455
C38 N5 1.135(6) .
Mn1 O3 1.863(4) .
Mn1 O4 1.880(4) .
Mn1 N4 1.963(5) .
Mn1 N3 2.002(4) .
Mn1 N5 2.325(4) .
Mn1 N6 2.354(4) .
N6 C37 1.138(5) 1_655
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_4
N1 C1 C2 C3 179.5(5) .
N1 C1 C2 C7 5.8(8) .
C7 C2 C3 C4 -0.2(9) .
C1 C2 C3 C4 -174.0(6) .
C2 C3 C4 C5 3.4(11) .
C3 C4 C5 C6 -2.6(12) .
C4 C5 C6 C7 -1.3(11) .
C5 C6 C7 O2 -176.7(6) .
C5 C6 C7 C2 4.4(9) .
C3 C2 C7 O2 177.6(5) .
C1 C2 C7 O2 -8.9(8) .
C3 C2 C7 C6 -3.6(8) .
C1 C2 C7 C6 169.9(5) .
N1 C8 C9 N2 -38.6(6) .
C16 C10 C11 C12 -176.1(6) .
C15 C10 C11 C12 -0.8(9) .
C10 C11 C12 C13 0.8(10) .
C11 C12 C13 C14 -1.9(9) .
C12 C13 C14 C15 3.1(8) .
C13 C14 C15 O1 174.6(5) .
C13 C14 C15 C10 -3.1(7) .
C16 C10 C15 O1 -0.6(9) .
C11 C10 C15 O1 -175.7(5) .
C16 C10 C15 C14 176.9(5) .
C11 C10 C15 C14 1.8(8) .
C11 C10 C16 N2 -178.0(5) .
C15 C10 C16 N2 6.9(10) .
C22 C17 C18 C19 -2.7(9) .
C23 C17 C18 C19 -178.7(6) .
C17 C18 C19 C20 3.5(10) .
C18 C19 C20 C21 -1.3(10) .
C19 C20 C21 C22 -1.8(9) .
C20 C21 C22 O4 -178.2(5) .
C20 C21 C22 C17 2.5(8) .
C18 C17 C22 O4 -179.5(5) .
C23 C17 C22 O4 -3.8(8) .
C18 C17 C22 C21 -0.2(7) .
C23 C17 C22 C21 175.5(5) .
C18 C17 C23 N3 179.4(5) .
C22 C17 C23 N3 3.6(8) .
N3 C24 C25 C26 -175.7(5) .
C29 C24 C25 C26 -53.2(7) .
C24 C25 C26 C27 53.8(7) .
C25 C26 C27 C28 -57.1(7) .
C26 C27 C28 C29 57.1(7) .
C27 C28 C29 N4 -178.5(5) .
C27 C28 C29 C24 -55.7(6) .
N3 C24 C29 N4 -47.9(5) .
C25 C24 C29 N4 -175.3(4) .
N3 C24 C29 C28 -177.2(4) .
C25 C24 C29 C28 55.4(6) .
C35 C30 C31 C32 -0.6(8) .
C36 C30 C31 C32 -175.2(5) .
C30 C31 C32 C33 0.7(9) .
C31 C32 C33 C34 -0.4(9) .
C32 C33 C34 C35 -0.1(9) .
C33 C34 C35 O3 178.8(5) .
C33 C34 C35 C30 0.2(8) .
C31 C30 C35 O3 -178.4(5) .
C36 C30 C35 O3 -4.2(8) .
C31 C30 C35 C34 0.1(7) .
C36 C30 C35 C34 174.3(5) .
C31 C30 C36 N4 -175.1(5) .
C35 C30 C36 N4 10.6(8) .
N2 Ru1 C37 N6 116(5) 1_455
N1 Ru1 C37 N6 -161(5) 1_455
O2 Ru1 C37 N6 -72(5) 1_455
O1 Ru1 C37 N6 25(5) 1_455
C38 Ru1 C37 N6 -21(6) 1_455
N2 Ru1 C38 N5 -164(4) .
N1 Ru1 C38 N5 114(4) .
O2 Ru1 C38 N5 24(4) .
O1 Ru1 C38 N5 -73(4) .
C37 Ru1 C38 N5 -26(5) .
C2 C1 N1 C8 -171.3(5) .
C2 C1 N1 Ru1 11.6(8) .
C9 C8 N1 C1 -147.7(5) .
C9 C8 N1 Ru1 29.8(5) .
N2 Ru1 N1 C1 166.9(5) .
O2 Ru1 N1 C1 -18.8(4) .
O1 Ru1 N1 C1 143.4(11) .
C38 Ru1 N1 C1 -104.0(5) .
C37 Ru1 N1 C1 71.8(4) .
N2 Ru1 N1 C8 -10.4(3) .
O2 Ru1 N1 C8 163.9(3) .
O1 Ru1 N1 C8 -33.8(14) .
C38 Ru1 N1 C8 78.7(3) .
C37 Ru1 N1 C8 -105.4(3) .
C10 C16 N2 C9 -175.4(6) .
C10 C16 N2 Ru1 5.7(9) .
C8 C9 N2 C16 -147.8(5) .
C8 C9 N2 Ru1 31.3(5) .
N1 Ru1 N2 C16 166.9(5) .
O2 Ru1 N2 C16 129.6(9) .
O1 Ru1 N2 C16 -15.9(4) .
C38 Ru1 N2 C16 72.4(5) .
C37 Ru1 N2 C16 -103.2(5) .
N1 Ru1 N2 C9 -12.1(3) .
O2 Ru1 N2 C9 -49.4(11) .
O1 Ru1 N2 C9 165.1(3) .
C38 Ru1 N2 C9 -106.6(4) .
C37 Ru1 N2 C9 77.7(4) .
C17 C23 N3 C24 -177.1(5) .
C17 C23 N3 Mn1 9.5(7) .
C29 C24 N3 C23 -137.9(5) .
C25 C24 N3 C23 -11.8(7) .
C29 C24 N3 Mn1 36.3(4) .
C25 C24 N3 Mn1 162.3(4) .
O3 Mn1 N3 C23 152.6(17) .
O4 Mn1 N3 C23 -16.4(4) .
N4 Mn1 N3 C23 162.0(4) .
N5 Mn1 N3 C23 76.0(4) .
N6 Mn1 N3 C23 -110.0(4) .
O3 Mn1 N3 C24 -21.4(19) .
O4 Mn1 N3 C24 169.6(3) .
N4 Mn1 N3 C24 -12.0(3) .
N5 Mn1 N3 C24 -98.0(3) .
N6 Mn1 N3 C24 76.0(3) .
C30 C36 N4 C29 -176.8(5) .
C30 C36 N4 Mn1 5.3(7) .
C28 C29 N4 C36 -12.6(7) .
C24 C29 N4 C36 -138.2(5) .
C28 C29 N4 Mn1 165.6(4) .
C24 C29 N4 Mn1 40.0(5) .
O3 Mn1 N4 C36 -19.1(4) .
O4 Mn1 N4 C36 175.9(14) .
N3 Mn1 N4 C36 161.7(4) .
N5 Mn1 N4 C36 -112.1(4) .
N6 Mn1 N4 C36 68.7(4) .
O3 Mn1 N4 C29 162.8(3) .
O4 Mn1 N4 C29 -2.2(17) .
N3 Mn1 N4 C29 -16.4(3) .
N5 Mn1 N4 C29 69.8(3) .
N6 Mn1 N4 C29 -109.4(3) .
Ru1 C38 N5 Mn1 -79(5) .
O3 Mn1 N5 C38 -152.0(10) .
O4 Mn1 N5 C38 114.2(10) .
N4 Mn1 N5 C38 -59.6(10) .
N3 Mn1 N5 C38 23.3(10) .
N6 Mn1 N5 C38 -52.7(19) .
O3 Mn1 N6 C37 -1.9(12) 1_655
O4 Mn1 N6 C37 91.7(12) 1_655
N4 Mn1 N6 C37 -94.5(12) 1_655
N3 Mn1 N6 C37 -177.0(12) 1_655
N5 Mn1 N6 C37 -101.4(17) 1_655
C14 C15 O1 Ru1 165.9(3) .
C10 C15 O1 Ru1 -16.7(7) .
N2 Ru1 O1 C15 21.2(4) .
N1 Ru1 O1 C15 44.4(14) .
O2 Ru1 O1 C15 -153.5(4) .
C38 Ru1 O1 C15 -68.5(4) .
C37 Ru1 O1 C15 116.2(4) .
C6 C7 O2 Ru1 175.7(4) .
C2 C7 O2 Ru1 -5.5(7) .
N2 Ru1 O2 C7 52.4(11) .
N1 Ru1 O2 C7 15.5(4) .
O1 Ru1 O2 C7 -162.3(4) .
C38 Ru1 O2 C7 109.9(4) .
C37 Ru1 O2 C7 -75.0(4) .
C34 C35 O3 Mn1 163.2(4) .
C30 C35 O3 Mn1 -18.3(7) .
O4 Mn1 O3 C35 -156.2(4) .
N4 Mn1 O3 C35 25.5(4) .
N3 Mn1 O3 C35 35(2) .
N5 Mn1 O3 C35 111.1(4) .
N6 Mn1 O3 C35 -62.8(4) .
C21 C22 O4 Mn1 170.3(4) .
C17 C22 O4 Mn1 -10.5(7) .
O3 Mn1 O4 C22 -161.9(4) .
N4 Mn1 O4 C22 3.1(18) .
N3 Mn1 O4 C22 17.2(4) .
N5 Mn1 O4 C22 -68.6(4) .
N6 Mn1 O4 C22 110.0(4) .
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 0.500 0.604 0.500 350 60 ' '
