#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105176.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_7105176
loop_
_publ_author_name
'Stepowska, Elzbieta'
'Jiang, Huiling'
'Song, Datong'
_publ_section_title
;
 Reversible H(2) splitting between Ru(II) and a remote carbanion in a
 zwitterionic compound.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              556
_journal_page_last               558
_journal_paper_doi               10.1039/b919606d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C55 H55 N2 Na O2 P2 Ru'
_chemical_formula_weight         962.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.8897(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9478(4)
_cell_length_b                   21.7547(3)
_cell_length_c                   23.2295(5)
_cell_measurement_reflns_used    67962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.93
_cell_volume                     9523.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1075
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67962
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         21347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+2.4260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                11611
_reflns_number_total             21347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919606d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ru1 Ru 0.371029(18) 0.277841(14) 0.096120(16) 0.03970(11) Uani 1 1 d . . .
H1 H 0.4285(19) 0.2237(14) 0.1218(17) 0.038(10) Uiso 1 1 d . . .
H2 H 0.307(2) 0.2283(15) 0.0667(18) 0.046(11) Uiso 1 1 d . . .
Ru2 Ru 0.137179(19) 0.732159(15) 0.775973(16) 0.04214(11) Uani 1 1 d . . .
H3 H 0.067(2) 0.695(2) 0.777(2) 0.080(15) Uiso 1 1 d . . .
H4 H 0.1939(19) 0.6792(16) 0.8157(17) 0.046(11) Uiso 1 1 d . . .
P1 P 0.38236(6) 0.26711(5) 0.00344(5) 0.0421(3) Uani 1 1 d . . .
P2 P 0.36758(6) 0.26444(5) 0.19232(5) 0.0424(3) Uani 1 1 d . . .
P3 P 0.10912(6) 0.66821(5) 0.69038(5) 0.0440(3) Uani 1 1 d . . .
P4 P 0.15598(6) 0.77522(5) 0.87190(6) 0.0446(3) Uani 1 1 d . . .
Na1 Na 0.35829(10) 0.13820(8) 0.08963(9) 0.0589(5) Uani 1 1 d . . .
Na2 Na 0.11900(10) 0.61890(8) 0.84048(9) 0.0583(5) Uani 1 1 d . . .
O1 O 0.2675(2) 0.08085(18) 0.0137(2) 0.0959(8) Uani 1 1 d . . .
O2 O 0.43183(19) 0.06084(15) 0.14650(18) 0.0738(6) Uani 1 1 d . . .
O3 O 0.04117(18) 0.58939(16) 0.88049(17) 0.0695(9) Uani 1 1 d . . .
O4 O 0.20098(18) 0.54538(14) 0.86580(16) 0.0666(9) Uani 1 1 d . . .
N1 N 0.29462(18) 0.35497(15) 0.06854(16) 0.0418(8) Uani 1 1 d . . .
N2 N 0.44671(19) 0.35593(16) 0.12678(16) 0.0465(9) Uani 1 1 d . . .
N3 N 0.0744(2) 0.81032(15) 0.71957(17) 0.0472(9) Uani 1 1 d . . .
N4 N 0.2227(2) 0.78564(16) 0.76718(18) 0.0501(9) Uani 1 1 d . . .
C1 C 0.2251(2) 0.3636(2) 0.0457(2) 0.0489(11) Uani 1 1 d . . .
H1A H 0.1947 0.3288 0.0320 0.059 Uiso 1 1 calc R . .
C1S C 0.2318(3) 0.0240(3) 0.0124(3) 0.0959(8) Uani 1 1 d . . .
H1SA H 0.2227 0.0198 0.0506 0.115 Uiso 1 1 calc R . .
H1SB H 0.2596 -0.0118 0.0099 0.115 Uiso 1 1 calc R . .
C2 C 0.1950(3) 0.4217(2) 0.0412(2) 0.0572(12) Uani 1 1 d . . .
H2A H 0.1449 0.4248 0.0241 0.069 Uiso 1 1 calc R . .
C2S C 0.1627(3) 0.0306(3) -0.0485(3) 0.0959(8) Uani 1 1 d . . .
H2SA H 0.1468 -0.0101 -0.0689 0.115 Uiso 1 1 calc R . .
H2SB H 0.1251 0.0477 -0.0382 0.115 Uiso 1 1 calc R . .
C3 C 0.2347(3) 0.4745(2) 0.0603(2) 0.0552(12) Uani 1 1 d . . .
H3A H 0.2128 0.5134 0.0575 0.066 Uiso 1 1 calc R . .
C3S C 0.1756(3) 0.0713(3) -0.0910(3) 0.0959(8) Uani 1 1 d . . .
H3SA H 0.1748 0.0486 -0.1283 0.115 Uiso 1 1 calc R . .
H3SB H 0.1398 0.1045 -0.1065 0.115 Uiso 1 1 calc R . .
C4 C 0.3087(3) 0.46907(19) 0.0841(2) 0.0510(11) Uani 1 1 d . . .
C4S C 0.2449(3) 0.0956(3) -0.0525(3) 0.0959(8) Uani 1 1 d . . .
H4SA H 0.2441 0.1408 -0.0577 0.115 Uiso 1 1 calc R . .
H4SB H 0.2790 0.0784 -0.0671 0.115 Uiso 1 1 calc R . .
C5 C 0.3687(3) 0.5081(2) 0.1082(2) 0.0571(13) Uani 1 1 d . . .
H5A H 0.3683 0.5515 0.1122 0.069 Uiso 1 1 calc R . .
C5S C 0.4987(3) 0.0679(2) 0.2005(3) 0.0738(6) Uani 1 1 d . . .
H5SA H 0.4923 0.0735 0.2400 0.089 Uiso 1 1 calc R . .
H5SB H 0.5242 0.1041 0.1950 0.089 Uiso 1 1 calc R . .
C6 C 0.4300(3) 0.4703(2) 0.1255(2) 0.0536(12) Uani 1 1 d . . .
C6S C 0.5394(3) 0.0095(2) 0.2042(3) 0.0738(6) Uani 1 1 d . . .
H6SA H 0.5650 0.0123 0.1772 0.089 Uiso 1 1 calc R . .
H6SB H 0.5737 0.0004 0.2488 0.089 Uiso 1 1 calc R . .
C7 C 0.5033(3) 0.4780(2) 0.1496(2) 0.0677(15) Uani 1 1 d . . .
H7A H 0.5236 0.5179 0.1577 0.081 Uiso 1 1 calc R . .
C7S C 0.4819(3) -0.0379(2) 0.1791(3) 0.0738(6) Uani 1 1 d . . .
H7SA H 0.4938 -0.0708 0.1560 0.089 Uiso 1 1 calc R . .
H7SB H 0.4740 -0.0566 0.2143 0.089 Uiso 1 1 calc R . .
C8 C 0.5461(3) 0.4261(2) 0.1615(2) 0.0628(14) Uani 1 1 d . . .
H8A H 0.5959 0.4310 0.1769 0.075 Uiso 1 1 calc R . .
C8S C 0.4186(3) -0.0029(2) 0.1352(3) 0.0738(6) Uani 1 1 d . . .
H8SA H 0.4080 -0.0125 0.0902 0.089 Uiso 1 1 calc R . .
H8SB H 0.3770 -0.0147 0.1423 0.089 Uiso 1 1 calc R . .
C9 C 0.5166(3) 0.3657(2) 0.1509(2) 0.0532(12) Uani 1 1 d . . .
H9A H 0.5476 0.3313 0.1613 0.064 Uiso 1 1 calc R . .
C9S C -0.0338(3) 0.6005(3) 0.8494(3) 0.0700(14) Uani 1 1 d . . .
H9SA H -0.0593 0.5633 0.8260 0.084 Uiso 1 1 calc R . .
H9SB H -0.0447 0.6348 0.8185 0.084 Uiso 1 1 calc R . .
C10 C 0.4067(2) 0.40756(18) 0.1132(2) 0.0449(10) Uani 1 1 d . . .
C10S C -0.0556(3) 0.6163(3) 0.9002(3) 0.0894(19) Uani 1 1 d . . .
H10A H -0.1060 0.6060 0.8872 0.107 Uiso 1 1 calc R . .
H10B H -0.0480 0.6605 0.9113 0.107 Uiso 1 1 calc R . .
C11 C 0.3337(2) 0.40702(18) 0.0870(2) 0.0438(10) Uani 1 1 d . . .
C11S C -0.0072(3) 0.5768(2) 0.9548(3) 0.0803(17) Uani 1 1 d . . .
H11A H 0.0000 0.5944 0.9965 0.096 Uiso 1 1 calc R . .
H11B H -0.0261 0.5345 0.9512 0.096 Uiso 1 1 calc R . .
C12 C 0.4500(3) 0.31595(19) -0.0046(2) 0.0504(11) Uani 1 1 d . . .
C12S C 0.0594(3) 0.5777(3) 0.9470(3) 0.0812(17) Uani 1 1 d . . .
H12A H 0.0914 0.6103 0.9741 0.097 Uiso 1 1 calc R . .
H12B H 0.0841 0.5377 0.9602 0.097 Uiso 1 1 calc R . .
C13 C 0.4349(3) 0.3780(2) -0.0177(2) 0.0594(13) Uani 1 1 d . . .
H13A H 0.3902 0.3938 -0.0236 0.071 Uiso 1 1 calc R . .
C13S C 0.1944(3) 0.4881(2) 0.8936(3) 0.0792(17) Uani 1 1 d . . .
H13B H 0.1593 0.4611 0.8607 0.095 Uiso 1 1 calc R . .
H13C H 0.1791 0.4953 0.9278 0.095 Uiso 1 1 calc R . .
C14 C 0.4851(4) 0.4171(2) -0.0223(3) 0.0753(17) Uani 1 1 d . . .
H14A H 0.4736 0.4592 -0.0325 0.090 Uiso 1 1 calc R . .
C14S C 0.2669(3) 0.4599(3) 0.9205(3) 0.0862(19) Uani 1 1 d . . .
H14B H 0.2965 0.4744 0.9646 0.103 Uiso 1 1 calc R . .
H14C H 0.2642 0.4145 0.9205 0.103 Uiso 1 1 calc R . .
C15S C 0.2952(4) 0.4821(2) 0.8754(3) 0.0870(18) Uani 1 1 d . . .
H15A H 0.3477 0.4830 0.8963 0.104 Uiso 1 1 calc R . .
H15B H 0.2788 0.4556 0.8369 0.104 Uiso 1 1 calc R . .
C15 C 0.5495(4) 0.3965(3) -0.0128(3) 0.095(2) Uani 1 1 d . . .
H15C H 0.5828 0.4235 -0.0172 0.114 Uiso 1 1 calc R . .
C16 C 0.5666(4) 0.3359(3) 0.0036(4) 0.109(3) Uani 1 1 d . . .
H16A H 0.6128 0.3213 0.0126 0.131 Uiso 1 1 calc R . .
C16S C 0.2655(3) 0.5452(2) 0.8585(3) 0.0701(15) Uani 1 1 d . . .
H16B H 0.2993 0.5759 0.8873 0.084 Uiso 1 1 calc R . .
H16C H 0.2557 0.5552 0.8138 0.084 Uiso 1 1 calc R . .
C17 C 0.5172(3) 0.2961(2) 0.0069(3) 0.0793(17) Uani 1 1 d . . .
H17A H 0.5296 0.2542 0.0174 0.095 Uiso 1 1 calc R . .
C18 C 0.3025(3) 0.28308(19) -0.0715(2) 0.0486(11) Uani 1 1 d . . .
C19 C 0.2382(3) 0.2716(2) -0.0714(2) 0.0561(12) Uani 1 1 d . . .
H19A H 0.2367 0.2555 -0.0339 0.067 Uiso 1 1 calc R . .
C20 C 0.1750(3) 0.2831(2) -0.1253(3) 0.0723(15) Uani 1 1 d . . .
H20A H 0.1307 0.2744 -0.1249 0.087 Uiso 1 1 calc R . .
C21 C 0.1771(3) 0.3075(3) -0.1797(2) 0.0704(15) Uani 1 1 d . . .
H21A H 0.1342 0.3157 -0.2166 0.084 Uiso 1 1 calc R . .
C22 C 0.2414(3) 0.3199(2) -0.1800(2) 0.0647(14) Uani 1 1 d . . .
H22A H 0.2426 0.3374 -0.2170 0.078 Uiso 1 1 calc R . .
C23 C 0.3041(3) 0.3071(2) -0.1272(2) 0.0535(12) Uani 1 1 d . . .
H23A H 0.3482 0.3144 -0.1284 0.064 Uiso 1 1 calc R . .
C24 C 0.4089(2) 0.19098(18) -0.0143(2) 0.0421(10) Uani 1 1 d . . .
C25 C 0.4632(2) 0.1578(2) 0.0341(2) 0.0510(11) Uani 1 1 d . . .
H25A H 0.4848 0.1741 0.0763 0.061 Uiso 1 1 calc R . .
C26 C 0.4859(3) 0.1019(2) 0.0219(2) 0.0599(13) Uani 1 1 d . . .
H26A H 0.5230 0.0804 0.0555 0.072 Uiso 1 1 calc R . .
C27 C 0.4556(3) 0.0773(2) -0.0384(2) 0.0565(12) Uani 1 1 d . . .
H27A H 0.4717 0.0389 -0.0466 0.068 Uiso 1 1 calc R . .
C28 C 0.4018(3) 0.10813(19) -0.0868(2) 0.0553(12) Uani 1 1 d . . .
H28A H 0.3801 0.0910 -0.1286 0.066 Uiso 1 1 calc R . .
C29 C 0.3789(2) 0.16452(19) -0.0748(2) 0.0473(11) Uani 1 1 d . . .
H29A H 0.3417 0.1855 -0.1088 0.057 Uiso 1 1 calc R . .
C30 C 0.3133(2) 0.31708(19) 0.21531(19) 0.0447(10) Uani 1 1 d . . .
C31 C 0.2577(2) 0.2988(2) 0.2284(2) 0.0538(12) Uani 1 1 d . . .
H31A H 0.2462 0.2564 0.2264 0.065 Uiso 1 1 calc R . .
C32 C 0.2185(3) 0.3413(2) 0.2444(3) 0.0663(14) Uani 1 1 d . . .
H32A H 0.1815 0.3278 0.2546 0.080 Uiso 1 1 calc R . .
C33 C 0.2332(3) 0.4029(2) 0.2454(2) 0.0627(14) Uani 1 1 d . . .
H33A H 0.2054 0.4321 0.2549 0.075 Uiso 1 1 calc R . .
C34 C 0.2885(3) 0.4223(2) 0.2326(2) 0.0565(12) Uani 1 1 d . . .
H34A H 0.2992 0.4649 0.2337 0.068 Uiso 1 1 calc R . .
C35 C 0.3284(3) 0.3794(2) 0.2182(2) 0.0523(12) Uani 1 1 d . . .
H35A H 0.3668 0.3930 0.2100 0.063 Uiso 1 1 calc R . .
C36 C 0.3336(2) 0.18848(19) 0.2025(2) 0.0455(10) Uani 1 1 d . . .
C37 C 0.2680(3) 0.1682(2) 0.1550(2) 0.0554(12) Uani 1 1 d . . .
H37A H 0.2407 0.1949 0.1205 0.067 Uiso 1 1 calc R . .
C38 C 0.2424(3) 0.1103(2) 0.1575(3) 0.0662(14) Uani 1 1 d . . .
H38A H 0.1972 0.0982 0.1256 0.079 Uiso 1 1 calc R . .
C39 C 0.2810(3) 0.0703(2) 0.2053(3) 0.0821(19) Uani 1 1 d . . .
H39A H 0.2641 0.0299 0.2060 0.099 Uiso 1 1 calc R . .
C40 C 0.3450(3) 0.0898(3) 0.2526(3) 0.086(2) Uani 1 1 d . . .
H40A H 0.3717 0.0626 0.2867 0.104 Uiso 1 1 calc R . .
C41 C 0.3715(3) 0.1484(2) 0.2516(3) 0.0635(14) Uani 1 1 d . . .
H41A H 0.4158 0.1608 0.2848 0.076 Uiso 1 1 calc R . .
C42 C 0.4532(2) 0.26711(19) 0.2650(2) 0.0470(11) Uani 1 1 d . . .
C43 C 0.4575(3) 0.2854(2) 0.3234(2) 0.0614(13) Uani 1 1 d . . .
H43A H 0.4161 0.2989 0.3268 0.074 Uiso 1 1 calc R . .
C44 C 0.5224(3) 0.2842(3) 0.3776(3) 0.0777(17) Uani 1 1 d . . .
H44A H 0.5254 0.2978 0.4175 0.093 Uiso 1 1 calc R . .
C45 C 0.5821(3) 0.2634(3) 0.3734(2) 0.0718(15) Uani 1 1 d . . .
H45A H 0.6259 0.2614 0.4107 0.086 Uiso 1 1 calc R . .
C46 C 0.5783(3) 0.2456(2) 0.3154(2) 0.0632(13) Uani 1 1 d . . .
H46A H 0.6198 0.2317 0.3125 0.076 Uiso 1 1 calc R . .
C47 C 0.5146(2) 0.2478(2) 0.2612(2) 0.0519(11) Uani 1 1 d . . .
H47A H 0.5126 0.2362 0.2210 0.062 Uiso 1 1 calc R . .
C48 C 0.0070(3) 0.8283(2) 0.6950(2) 0.0552(12) Uani 1 1 d . . .
H48A H -0.0262 0.8048 0.7033 0.066 Uiso 1 1 calc R . .
C49 C -0.0160(3) 0.8814(2) 0.6571(2) 0.0656(14) Uani 1 1 d . . .
H49A H -0.0648 0.8923 0.6398 0.079 Uiso 1 1 calc R . .
C50 C 0.0293(3) 0.9179(2) 0.6441(2) 0.0685(15) Uani 1 1 d . . .
H50A H 0.0120 0.9533 0.6178 0.082 Uiso 1 1 calc R . .
C51 C 0.1019(3) 0.9024(2) 0.6702(2) 0.0629(14) Uani 1 1 d . . .
C52 C 0.1664(4) 0.9251(2) 0.6725(3) 0.0775(17) Uani 1 1 d . . .
H52A H 0.1718 0.9618 0.6527 0.093 Uiso 1 1 calc R . .
C53 C 0.2214(3) 0.8840(2) 0.7091(3) 0.0660(15) Uani 1 1 d . . .
C54 C 0.2952(4) 0.8798(3) 0.7331(3) 0.0817(18) Uani 1 1 d . . .
H54A H 0.3210 0.9097 0.7221 0.098 Uiso 1 1 calc R . .
C55 C 0.3300(3) 0.8310(3) 0.7733(3) 0.0804(18) Uani 1 1 d . . .
H55A H 0.3803 0.8285 0.7905 0.096 Uiso 1 1 calc R . .
C56 C 0.2925(3) 0.7848(2) 0.7892(2) 0.0620(13) Uani 1 1 d . . .
H56A H 0.3185 0.7523 0.8167 0.074 Uiso 1 1 calc R . .
C57 C 0.1901(3) 0.8345(2) 0.7286(2) 0.0528(12) Uani 1 1 d . . .
C58 C 0.1184(3) 0.84627(19) 0.7058(2) 0.0492(11) Uani 1 1 d . . .
C59 C 0.0351(2) 0.69148(19) 0.6133(2) 0.0460(11) Uani 1 1 d . . .
C60 C 0.0419(3) 0.7474(2) 0.5885(2) 0.0671(15) Uani 1 1 d . . .
H60A H 0.0839 0.7708 0.6103 0.080 Uiso 1 1 calc R . .
C61 C -0.0109(4) 0.7697(2) 0.5331(3) 0.084(2) Uani 1 1 d . . .
H61A H -0.0044 0.8077 0.5162 0.101 Uiso 1 1 calc R . .
C62 C -0.0724(3) 0.7381(3) 0.5020(3) 0.0798(18) Uani 1 1 d . . .
H62A H -0.1090 0.7538 0.4636 0.096 Uiso 1 1 calc R . .
C63 C -0.0809(3) 0.6840(4) 0.5266(3) 0.096(2) Uani 1 1 d . . .
H63A H -0.1246 0.6625 0.5063 0.116 Uiso 1 1 calc R . .
C64 C -0.0260(3) 0.6597(3) 0.5814(2) 0.0725(16) Uani 1 1 d . . .
H64A H -0.0315 0.6204 0.5966 0.087 Uiso 1 1 calc R . .
C65 C 0.0819(2) 0.5895(2) 0.7006(2) 0.0499(11) Uani 1 1 d . . .
C66 C 0.1195(3) 0.53722(19) 0.6971(2) 0.0571(12) Uani 1 1 d . . .
H66A H 0.1585 0.5417 0.6869 0.068 Uiso 1 1 calc R . .
C67 C 0.1001(3) 0.4790(2) 0.7085(2) 0.0654(14) Uani 1 1 d . . .
H67A H 0.1267 0.4441 0.7073 0.079 Uiso 1 1 calc R . .
C68 C 0.0429(3) 0.4720(2) 0.7214(2) 0.0654(14) Uani 1 1 d . . .
H68A H 0.0295 0.4319 0.7280 0.079 Uiso 1 1 calc R . .
C69 C 0.0039(3) 0.5221(2) 0.7250(2) 0.0587(13) Uani 1 1 d . . .
H69A H -0.0356 0.5166 0.7343 0.070 Uiso 1 1 calc R . .
C70 C 0.0245(3) 0.5814(2) 0.7147(2) 0.0547(12) Uani 1 1 d . . .
H70A H -0.0014 0.6162 0.7173 0.066 Uiso 1 1 calc R . .
C71 C 0.1784(2) 0.65055(18) 0.6638(2) 0.0454(11) Uani 1 1 d . . .
C72 C 0.2485(3) 0.65157(19) 0.7086(2) 0.0526(12) Uani 1 1 d . . .
H72A H 0.2599 0.6610 0.7519 0.063 Uiso 1 1 calc R . .
C73 C 0.3026(3) 0.6390(2) 0.6911(2) 0.0591(13) Uani 1 1 d . . .
H73A H 0.3505 0.6399 0.7226 0.071 Uiso 1 1 calc R . .
C74 C 0.2877(3) 0.6254(2) 0.6289(3) 0.0608(13) Uani 1 1 d . . .
H74A H 0.3250 0.6172 0.6172 0.073 Uiso 1 1 calc R . .
C75 C 0.2177(3) 0.6236(2) 0.5833(3) 0.0651(14) Uani 1 1 d . . .
H75A H 0.2068 0.6138 0.5401 0.078 Uiso 1 1 calc R . .
C76 C 0.1639(3) 0.6362(2) 0.6006(2) 0.0580(13) Uani 1 1 d . . .
H76A H 0.1161 0.6351 0.5689 0.070 Uiso 1 1 calc R . .
C77 C 0.0788(2) 0.8107(2) 0.8771(2) 0.0503(11) Uani 1 1 d . . .
C78 C 0.0828(3) 0.8648(2) 0.9102(2) 0.0601(13) Uani 1 1 d . . .
H78A H 0.1259 0.8875 0.9275 0.072 Uiso 1 1 calc R . .
C79 C 0.0250(3) 0.8863(3) 0.9186(3) 0.0771(17) Uani 1 1 d . . .
H79A H 0.0285 0.9236 0.9412 0.092 Uiso 1 1 calc R . .
C80 C -0.0379(3) 0.8530(3) 0.8937(3) 0.0761(16) Uani 1 1 d . . .
H80A H -0.0770 0.8666 0.9009 0.091 Uiso 1 1 calc R . .
C81 C -0.0441(3) 0.8004(3) 0.8587(3) 0.0707(15) Uani 1 1 d . . .
H81A H -0.0877 0.7785 0.8404 0.085 Uiso 1 1 calc R . .
C82 C 0.0140(3) 0.7796(2) 0.8506(2) 0.0607(13) Uani 1 1 d . . .
H82A H 0.0096 0.7433 0.8263 0.073 Uiso 1 1 calc R . .
C83 C 0.2216(2) 0.83798(19) 0.9000(2) 0.0477(11) Uani 1 1 d . . .
C84 C 0.2853(2) 0.8347(2) 0.9549(2) 0.0605(13) Uani 1 1 d . . .
H84A H 0.2946 0.8003 0.9827 0.073 Uiso 1 1 calc R . .
C85 C 0.3357(3) 0.8807(3) 0.9698(3) 0.0746(16) Uani 1 1 d . . .
H85A H 0.3789 0.8777 1.0077 0.089 Uiso 1 1 calc R . .
C86 C 0.3236(3) 0.9308(2) 0.9301(3) 0.0710(15) Uani 1 1 d . . .
H86A H 0.3584 0.9622 0.9404 0.085 Uiso 1 1 calc R . .
C87 C 0.2610(3) 0.9351(2) 0.8756(3) 0.0624(13) Uani 1 1 d . . .
H87A H 0.2525 0.9695 0.8480 0.075 Uiso 1 1 calc R . .
C88 C 0.2098(3) 0.8893(2) 0.8604(2) 0.0524(12) Uani 1 1 d . . .
H88A H 0.1664 0.8930 0.8228 0.063 Uiso 1 1 calc R . .
C89 C 0.1883(2) 0.72651(19) 0.9448(2) 0.0498(11) Uani 1 1 d . . .
C90 C 0.1702(3) 0.7373(2) 0.9945(2) 0.0594(13) Uani 1 1 d . . .
H90A H 0.1377 0.7692 0.9909 0.071 Uiso 1 1 calc R . .
C91 C 0.1993(3) 0.7017(2) 1.0499(2) 0.0639(14) Uani 1 1 d . . .
H91A H 0.1875 0.7105 1.0842 0.077 Uiso 1 1 calc R . .
C92 C 0.2445(3) 0.6544(2) 1.0558(2) 0.0574(13) Uani 1 1 d . . .
H92A H 0.2639 0.6302 1.0937 0.069 Uiso 1 1 calc R . .
C93 C 0.2615(3) 0.6422(2) 1.0065(2) 0.0599(13) Uani 1 1 d . . .
H93A H 0.2920 0.6088 1.0098 0.072 Uiso 1 1 calc R . .
C94 C 0.2346(2) 0.6780(2) 0.9517(2) 0.0540(12) Uani 1 1 d . . .
H94A H 0.2480 0.6694 0.9184 0.065 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 Ru1 N2 80.64(13) . . ?
N1 Ru1 P1 99.49(9) . . ?
N2 Ru1 P1 91.55(10) . . ?
N1 Ru1 P2 92.99(9) . . ?
N2 Ru1 P2 96.14(9) . . ?
P1 Ru1 P2 166.27(4) . . ?
N1 Ru1 Na1 134.84(9) . . ?
N2 Ru1 Na1 144.51(10) . . ?
P1 Ru1 Na1 83.93(5) . . ?
P2 Ru1 Na1 83.21(5) . . ?
N3 Ru2 N4 80.58(14) . . ?
N3 Ru2 P3 95.32(9) . . ?
N4 Ru2 P3 98.66(9) . . ?
N3 Ru2 P4 93.87(9) . . ?
N4 Ru2 P4 94.15(10) . . ?
P3 Ru2 P4 165.29(4) . . ?
N3 Ru2 Na2 139.57(11) . . ?
N4 Ru2 Na2 139.65(11) . . ?
P3 Ru2 Na2 83.90(5) . . ?
P4 Ru2 Na2 81.65(5) . . ?
C12 P1 C18 102.5(2) . . ?
C12 P1 C24 100.1(2) . . ?
C18 P1 C24 101.26(19) . . ?
C12 P1 Ru1 116.00(15) . . ?
C18 P1 Ru1 116.53(16) . . ?
C24 P1 Ru1 117.83(14) . . ?
C30 P2 C42 100.9(2) . . ?
C30 P2 C36 101.36(19) . . ?
C42 P2 C36 100.64(19) . . ?
C30 P2 Ru1 119.29(14) . . ?
C42 P2 Ru1 117.15(15) . . ?
C36 P2 Ru1 114.55(14) . . ?
C71 P3 C65 100.4(2) . . ?
C71 P3 C59 100.4(2) . . ?
C65 P3 C59 101.6(2) . . ?
C71 P3 Ru2 118.45(14) . . ?
C65 P3 Ru2 115.36(15) . . ?
C59 P3 Ru2 117.59(14) . . ?
C77 P4 C83 101.9(2) . . ?
C77 P4 C89 99.2(2) . . ?
C83 P4 C89 100.4(2) . . ?
C77 P4 Ru2 116.88(15) . . ?
C83 P4 Ru2 115.70(15) . . ?
C89 P4 Ru2 119.59(14) . . ?
O2 Na1 O1 99.58(15) . . ?
O2 Na1 C37 106.69(15) . . ?
O1 Na1 C37 90.77(16) . . ?
O2 Na1 C25 85.29(14) . . ?
O1 Na1 C25 105.00(16) . . ?
C37 Na1 C25 158.54(14) . . ?
O2 Na1 Ru1 133.34(11) . . ?
O1 Na1 Ru1 126.89(12) . . ?
C37 Na1 Ru1 79.45(10) . . ?
C25 Na1 Ru1 79.43(9) . . ?
O2 Na1 C36 95.23(14) . . ?
O1 Na1 C36 116.90(16) . . ?
C37 Na1 C36 26.79(12) . . ?
C25 Na1 C36 137.29(13) . . ?
Ru1 Na1 C36 69.39(8) . . ?
O4 Na2 O3 107.12(14) . . ?
O4 Na2 C70 100.12(15) . . ?
O3 Na2 C70 92.12(15) . . ?
O4 Na2 C94 80.70(13) . . ?
O3 Na2 C94 102.92(15) . . ?
C70 Na2 C94 164.04(15) . . ?
O4 Na2 Ru2 118.09(12) . . ?
O3 Na2 Ru2 134.57(11) . . ?
C70 Na2 Ru2 84.58(10) . . ?
C94 Na2 Ru2 81.07(10) . . ?
O4 Na2 C65 86.52(14) . . ?
O3 Na2 C65 118.44(14) . . ?
C70 Na2 C65 26.90(13) . . ?
C94 Na2 C65 138.63(15) . . ?
Ru2 Na2 C65 70.69(9) . . ?
C4S O1 C1S 104.1(5) . . ?
C4S O1 Na1 118.3(3) . . ?
C1S O1 Na1 136.5(4) . . ?
C8S O2 C5S 107.9(4) . . ?
C8S O2 Na1 126.1(3) . . ?
C5S O2 Na1 126.0(3) . . ?
C9S O3 C12S 106.8(4) . . ?
C9S O3 Na2 124.4(3) . . ?
C12S O3 Na2 125.5(3) . . ?
C16S O4 C13S 109.4(4) . . ?
C16S O4 Na2 128.9(3) . . ?
C13S O4 Na2 121.7(3) . . ?
C1 N1 C11 114.6(4) . . ?
C1 N1 Ru1 138.7(3) . . ?
C11 N1 Ru1 106.3(3) . . ?
C9 N2 C10 114.8(4) . . ?
C9 N2 Ru1 139.0(3) . . ?
C10 N2 Ru1 106.1(3) . . ?
C48 N3 C58 115.7(4) . . ?
C48 N3 Ru2 136.9(3) . . ?
C58 N3 Ru2 107.3(3) . . ?
C56 N4 C57 114.6(4) . . ?
C56 N4 Ru2 139.3(3) . . ?
C57 N4 Ru2 106.0(3) . . ?
N1 C1 C2 122.5(4) . . ?
O1 C1S C2S 102.3(5) . . ?
C3 C2 C1 123.0(5) . . ?
C3S C2S C1S 107.9(6) . . ?
C2 C3 C4 117.7(4) . . ?
C4S C3S C2S 104.0(6) . . ?
C3 C4 C5 138.0(4) . . ?
C3 C4 C11 114.5(4) . . ?
C5 C4 C11 107.6(4) . . ?
C3S C4S O1 111.0(6) . . ?
C4 C5 C6 107.5(4) . . ?
O2 C5S C6S 105.8(4) . . ?
C7 C6 C5 137.8(4) . . ?
C7 C6 C10 114.3(4) . . ?
C5 C6 C10 107.8(4) . . ?
C7S C6S C5S 102.7(4) . . ?
C8 C7 C6 118.9(4) . . ?
C8S C7S C6S 103.8(4) . . ?
C7 C8 C9 121.3(5) . . ?
O2 C8S C7S 109.4(4) . . ?
N2 C9 C8 122.1(4) . . ?
O3 C9S C10S 106.7(4) . . ?
N2 C10 C11 123.4(4) . . ?
N2 C10 C6 128.4(4) . . ?
C11 C10 C6 108.1(4) . . ?
C9S C10S C11S 102.2(5) . . ?
N1 C11 C10 123.3(4) . . ?
N1 C11 C4 127.7(4) . . ?
C10 C11 C4 108.9(4) . . ?
C12S C11S C10S 102.3(5) . . ?
C17 C12 C13 117.5(4) . . ?
C17 C12 P1 124.3(3) . . ?
C13 C12 P1 118.0(4) . . ?
O3 C12S C11S 108.1(4) . . ?
C12 C13 C14 120.2(5) . . ?
O4 C13S C14S 105.3(5) . . ?
C15 C14 C13 121.5(5) . . ?
C15S C14S C13S 102.4(5) . . ?
C16S C15S C14S 103.7(5) . . ?
C14 C15 C16 119.0(6) . . ?
C15 C16 C17 120.5(6) . . ?
O4 C16S C15S 106.1(4) . . ?
C16 C17 C12 121.3(5) . . ?
C19 C18 C23 119.2(4) . . ?
C19 C18 P1 116.7(3) . . ?
C23 C18 P1 124.1(4) . . ?
C18 C19 C20 120.9(5) . . ?
C21 C20 C19 119.5(5) . . ?
C22 C21 C20 119.9(5) . . ?
C21 C22 C23 120.8(5) . . ?
C22 C23 C18 119.7(5) . . ?
C29 C24 C25 116.6(4) . . ?
C29 C24 P1 123.3(3) . . ?
C25 C24 P1 120.1(3) . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 Na1 110.2(3) . . ?
C24 C25 Na1 85.9(3) . . ?
C27 C26 C25 120.5(4) . . ?
C26 C27 C28 119.7(4) . . ?
C27 C28 C29 120.0(4) . . ?
C28 C29 C24 121.7(4) . . ?
C31 C30 C35 117.8(4) . . ?
C31 C30 P2 124.6(3) . . ?
C35 C30 P2 117.6(3) . . ?
C30 C31 C32 121.3(4) . . ?
C33 C32 C31 119.9(5) . . ?
C32 C33 C34 119.8(5) . . ?
C33 C34 C35 119.8(5) . . ?
C30 C35 C34 121.3(5) . . ?
C41 C36 C37 117.6(4) . . ?
C41 C36 P2 123.7(4) . . ?
C37 C36 P2 118.5(3) . . ?
C41 C36 Na1 103.3(3) . . ?
C37 C36 Na1 72.0(3) . . ?
P2 C36 Na1 89.56(16) . . ?
C38 C37 C36 121.1(5) . . ?
C38 C37 Na1 99.7(3) . . ?
C36 C37 Na1 81.2(3) . . ?
C39 C38 C37 121.0(5) . . ?
C38 C39 C40 118.5(5) . . ?
C39 C40 C41 121.5(5) . . ?
C36 C41 C40 120.2(5) . . ?
C43 C42 C47 119.0(4) . . ?
C43 C42 P2 121.9(4) . . ?
C47 C42 P2 119.1(3) . . ?
C42 C43 C44 120.1(5) . . ?
C45 C44 C43 120.3(5) . . ?
C44 C45 C46 119.9(5) . . ?
C45 C46 C47 120.4(5) . . ?
C46 C47 C42 120.3(5) . . ?
N3 C48 C49 121.4(5) . . ?
C50 C49 C48 122.3(5) . . ?
C49 C50 C51 119.2(5) . . ?
C50 C51 C52 139.8(5) . . ?
C50 C51 C58 113.3(5) . . ?
C52 C51 C58 107.0(5) . . ?
C53 C52 C51 108.3(5) . . ?
C54 C53 C52 138.7(5) . . ?
C54 C53 C57 113.8(5) . . ?
C52 C53 C57 107.5(5) . . ?
C55 C54 C53 118.9(5) . . ?
C54 C55 C56 121.7(5) . . ?
N4 C56 C55 122.3(5) . . ?
N4 C57 C58 123.0(4) . . ?
N4 C57 C53 128.7(5) . . ?
C58 C57 C53 108.1(5) . . ?
N3 C58 C57 122.8(4) . . ?
N3 C58 C51 128.0(5) . . ?
C57 C58 C51 109.1(4) . . ?
C64 C59 C60 117.9(4) . . ?
C64 C59 P3 125.4(4) . . ?
C60 C59 P3 116.7(4) . . ?
C61 C60 C59 121.1(5) . . ?
C62 C61 C60 120.8(5) . . ?
C63 C62 C61 119.0(5) . . ?
C62 C63 C64 120.5(6) . . ?
C59 C64 C63 120.6(5) . . ?
C70 C65 C66 118.3(4) . . ?
C70 C65 P3 119.6(3) . . ?
C66 C65 P3 122.0(4) . . ?
C70 C65 Na2 67.7(3) . . ?
C66 C65 Na2 109.9(3) . . ?
P3 C65 Na2 89.61(16) . . ?
C67 C66 C65 120.7(5) . . ?
C68 C67 C66 120.0(5) . . ?
C67 C68 C69 121.6(5) . . ?
C68 C69 C70 118.4(5) . . ?
C65 C70 C69 121.0(5) . . ?
C65 C70 Na2 85.4(3) . . ?
C69 C70 Na2 102.4(3) . . ?
C72 C71 C76 117.9(4) . . ?
C72 C71 P3 118.4(3) . . ?
C76 C71 P3 123.7(4) . . ?
C71 C72 C73 120.7(5) . . ?
C74 C73 C72 120.8(5) . . ?
C73 C74 C75 119.4(5) . . ?
C76 C75 C74 119.9(5) . . ?
C75 C76 C71 121.3(5) . . ?
C78 C77 C82 117.9(5) . . ?
C78 C77 P4 123.3(4) . . ?
C82 C77 P4 118.7(4) . . ?
C77 C78 C79 121.2(5) . . ?
C78 C79 C80 119.4(5) . . ?
C81 C80 C79 120.5(5) . . ?
C80 C81 C82 119.4(5) . . ?
C81 C82 C77 121.6(5) . . ?
C84 C83 C88 117.9(4) . . ?
C84 C83 P4 123.8(4) . . ?
C88 C83 P4 117.9(3) . . ?
C85 C84 C83 121.0(5) . . ?
C86 C85 C84 120.5(5) . . ?
C87 C86 C85 119.5(5) . . ?
C86 C87 C88 120.4(5) . . ?
C87 C88 C83 120.7(5) . . ?
C90 C89 C94 117.5(4) . . ?
C90 C89 P4 122.7(3) . . ?
C94 C89 P4 119.7(4) . . ?
C89 C90 C91 120.5(4) . . ?
C92 C91 C90 121.1(5) . . ?
C91 C92 C93 119.0(4) . . ?
C92 C93 C94 120.8(5) . . ?
C93 C94 C89 121.0(5) . . ?
C93 C94 Na2 114.1(3) . . ?
C89 C94 Na2 88.0(3) . . ?
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
Ru1 N1 2.212(3) . ?
Ru1 N2 2.218(3) . ?
Ru1 P1 2.2787(12) . ?
Ru1 P2 2.2858(12) . ?
Ru1 Na1 3.0476(17) . ?
Ru2 N3 2.198(3) . ?
Ru2 N4 2.218(4) . ?
Ru2 P3 2.2834(12) . ?
Ru2 P4 2.2874(12) . ?
Ru2 Na2 2.9933(18) . ?
P1 C12 1.845(5) . ?
P1 C18 1.846(5) . ?
P1 C24 1.849(4) . ?
P2 C30 1.849(4) . ?
P2 C42 1.850(4) . ?
P2 C36 1.854(4) . ?
P3 C71 1.850(5) . ?
P3 C65 1.852(4) . ?
P3 C59 1.856(4) . ?
P4 C77 1.843(5) . ?
P4 C83 1.842(4) . ?
P4 C89 1.856(4) . ?
Na1 O2 2.275(4) . ?
Na1 O1 2.314(4) . ?
Na1 C37 2.969(5) . ?
Na1 C25 3.024(5) . ?
Na1 C36 3.085(5) . ?
Na2 O4 2.230(4) . ?
Na2 O3 2.293(4) . ?
Na2 C70 2.842(5) . ?
Na2 C94 2.955(5) . ?
Na2 C65 3.061(5) . ?
O1 C4S 1.434(7) . ?
O1 C1S 1.440(7) . ?
O2 C8S 1.416(5) . ?
O2 C5S 1.423(6) . ?
O3 C9S 1.434(6) . ?
O3 C12S 1.443(6) . ?
O4 C16S 1.434(6) . ?
O4 C13S 1.437(6) . ?
N1 C1 1.327(5) . ?
N1 C11 1.353(5) . ?
N2 C9 1.336(5) . ?
N2 C10 1.354(5) . ?
N3 C48 1.329(5) . ?
N3 C58 1.349(6) . ?
N4 C56 1.322(6) . ?
N4 C57 1.365(6) . ?
C1 C2 1.396(6) . ?
C1S C2S 1.526(8) . ?
C2 C3 1.373(6) . ?
C2S C3S 1.439(8) . ?
C3 C4 1.406(6) . ?
C3S C4S 1.432(8) . ?
C4 C5 1.414(6) . ?
C4 C11 1.439(6) . ?
C5 C6 1.426(6) . ?
C5S C6S 1.512(7) . ?
C6 C7 1.396(7) . ?
C6 C10 1.436(6) . ?
C6S C7S 1.497(7) . ?
C7 C8 1.392(7) . ?
C7S C8S 1.483(7) . ?
C8 C9 1.427(6) . ?
C9S C10S 1.481(7) . ?
C10 C11 1.376(6) . ?
C10S C11S 1.501(7) . ?
C11S C12S 1.485(8) . ?
C12 C17 1.382(7) . ?
C12 C13 1.390(6) . ?
C13 C14 1.391(7) . ?
C13S C14S 1.498(8) . ?
C14 C15 1.345(8) . ?
C14S C15S 1.492(8) . ?
C15S C16S 1.487(7) . ?
C15 C16 1.376(9) . ?
C16 C17 1.376(7) . ?
C18 C19 1.372(7) . ?
C18 C23 1.409(6) . ?
C19 C20 1.392(6) . ?
C20 C21 1.388(7) . ?
C21 C22 1.377(7) . ?
C22 C23 1.378(6) . ?
C24 C29 1.390(6) . ?
C24 C25 1.401(6) . ?
C25 C26 1.380(6) . ?
C26 C27 1.369(6) . ?
C27 C28 1.370(6) . ?
C28 C29 1.389(6) . ?
C30 C31 1.384(6) . ?
C30 C35 1.387(6) . ?
C31 C32 1.392(6) . ?
C32 C33 1.373(7) . ?
C33 C34 1.383(7) . ?
C34 C35 1.389(6) . ?
C36 C41 1.378(6) . ?
C36 C37 1.407(6) . ?
C37 C38 1.380(6) . ?
C38 C39 1.364(7) . ?
C39 C40 1.378(8) . ?
C40 C41 1.397(7) . ?
C42 C43 1.380(6) . ?
C42 C47 1.392(6) . ?
C43 C44 1.392(7) . ?
C44 C45 1.370(8) . ?
C45 C46 1.372(7) . ?
C46 C47 1.379(6) . ?
C48 C49 1.404(6) . ?
C49 C50 1.369(7) . ?
C50 C51 1.412(7) . ?
C51 C52 1.418(8) . ?
C51 C58 1.429(6) . ?
C52 C53 1.412(8) . ?
C53 C54 1.398(8) . ?
C53 C57 1.435(6) . ?
C54 C55 1.390(8) . ?
C55 C56 1.421(7) . ?
C57 C58 1.381(6) . ?
C59 C64 1.355(6) . ?
C59 C60 1.379(6) . ?
C60 C61 1.367(7) . ?
C61 C62 1.356(8) . ?
C62 C63 1.353(8) . ?
C63 C64 1.396(7) . ?
C65 C70 1.389(6) . ?
C65 C66 1.404(6) . ?
C66 C67 1.389(6) . ?
C67 C68 1.364(7) . ?
C68 C69 1.386(7) . ?
C69 C70 1.413(6) . ?
C71 C72 1.381(6) . ?
C71 C76 1.398(6) . ?
C72 C73 1.387(7) . ?
C73 C74 1.372(7) . ?
C74 C75 1.384(7) . ?
C75 C76 1.379(7) . ?
C77 C78 1.389(6) . ?
C77 C82 1.395(6) . ?
C78 C79 1.389(7) . ?
C79 C80 1.391(8) . ?
C80 C81 1.377(8) . ?
C81 C82 1.386(7) . ?
C83 C84 1.389(6) . ?
C83 C88 1.399(6) . ?
C84 C85 1.384(7) . ?
C85 C86 1.379(7) . ?
C86 C87 1.372(7) . ?
C87 C88 1.391(6) . ?
C89 C90 1.385(6) . ?
C89 C94 1.395(6) . ?
C90 C91 1.394(6) . ?
C91 C92 1.365(6) . ?
C92 C93 1.365(7) . ?
C93 C94 1.384(6) . ?
