#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/02/7000200.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_7000200
loop_
_publ_author_name
'Bruce, Michael I.'
'Burgun, Aléxandre'
'Kramarczuk, Kathy A.'
'Nicholson, Brian K.'
'Parker, Christian R.'
'Skelton, Brian W.'
'White, Allan H.'
'Zaitseva, Natasha N.'
_publ_section_title
;
 Tricyanovinylalkynyl--metal complexes: synthesis and some reactions
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              33
_journal_page_last               36
_journal_paper_doi               10.1039/b810720c
_journal_year                    2009
_chemical_formula_moiety         'C43 H42 N2 O P2 Ru'
_chemical_formula_sum            'C43 H42 N2 O P2 Ru'
_chemical_formula_weight         765.8
_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_date             2006-12-16T20:33:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.464(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.8872(8)
_cell_length_b                   15.8051(4)
_cell_length_c                   21.3047(6)
_cell_measurement_reflns_used    24060
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.5692
_cell_measurement_theta_min      2.4397
_cell_volume                     7378.3(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0336158053
_diffrn_orient_matrix_UB_12      0.0150918605
_diffrn_orient_matrix_UB_13      -0.0166143858
_diffrn_orient_matrix_UB_21      0.0098519568
_diffrn_orient_matrix_UB_22      0.0146707119
_diffrn_orient_matrix_UB_23      -0.0232980073
_diffrn_orient_matrix_UB_31      -0.0091905919
_diffrn_orient_matrix_UB_32      -0.0394929552
_diffrn_orient_matrix_UB_33      -0.0150136844
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.1938
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            110711
_diffrn_reflns_theta_full        34.1
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.537
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         29943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0259P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                13457
_reflns_number_total             29943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810720c.txt
_cod_data_source_block           br1306
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_database_code               7000200
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 0.892464(9) 0.203072(12) 0.767015(9) 0.01387(5) Uani 1 1 d . . .
Ru2 Ru 0.402922(9) 0.095326(12) 0.288650(9) 0.01319(4) Uani 1 1 d . . .
P1 P 0.87677(3) 0.34202(4) 0.73797(3) 0.01371(13) Uani 1 1 d . . .
C111 C 0.82324(11) 0.36924(13) 0.65169(11) 0.0144(5) Uani 1 1 d . . .
C112 C 0.76078(11) 0.37105(14) 0.63650(12) 0.0181(5) Uani 1 1 d . . .
H112 H 0.747 0.3625 0.6721 0.022 Uiso 1 1 calc R . .
C113 C 0.71847(12) 0.38510(14) 0.57032(12) 0.0227(6) Uani 1 1 d . . .
H113 H 0.676 0.3842 0.5605 0.027 Uiso 1 1 calc R . .
C114 C 0.73834(12) 0.40044(15) 0.51870(12) 0.0240(6) Uani 1 1 d . . .
H114 H 0.7095 0.4102 0.4733 0.029 Uiso 1 1 calc R . .
C115 C 0.79972(12) 0.40159(15) 0.53295(12) 0.0240(6) Uani 1 1 d . . .
H115 H 0.8132 0.4132 0.4975 0.029 Uiso 1 1 calc R . .
C116 C 0.84217(12) 0.38583(14) 0.59891(11) 0.0189(5) Uani 1 1 d . . .
H116 H 0.8845 0.3864 0.6081 0.023 Uiso 1 1 calc R . .
C121 C 0.85190(10) 0.41557(14) 0.78784(11) 0.0146(5) Uani 1 1 d . . .
C122 C 0.84317(11) 0.50074(15) 0.76947(12) 0.0188(5) Uani 1 1 d . . .
H122 H 0.8481 0.5194 0.7296 0.023 Uiso 1 1 calc R . .
C123 C 0.82751(11) 0.55830(16) 0.80845(12) 0.0220(6) Uani 1 1 d . . .
H123 H 0.8228 0.6164 0.7959 0.026 Uiso 1 1 calc R . .
C124 C 0.81863(11) 0.53183(16) 0.86559(12) 0.0237(6) Uani 1 1 d . . .
H124 H 0.8075 0.5714 0.8922 0.028 Uiso 1 1 calc R . .
C125 C 0.82596(11) 0.44771(16) 0.88364(12) 0.0207(6) Uani 1 1 d . . .
H125 H 0.8191 0.4291 0.9224 0.025 Uiso 1 1 calc R . .
C126 C 0.84338(10) 0.38939(15) 0.84560(11) 0.0179(5) Uani 1 1 d . . .
H126 H 0.8494 0.3317 0.8593 0.021 Uiso 1 1 calc R . .
C10 C 0.95005(10) 0.39053(14) 0.74764(11) 0.0155(5) Uani 1 1 d . . .
H10A H 0.9421 0.4436 0.7208 0.019 Uiso 1 1 calc R . .
H10B H 0.9736 0.405 0.7963 0.019 Uiso 1 1 calc R . .
C20 C 0.98763(11) 0.33081(14) 0.72338(12) 0.0175(5) Uani 1 1 d . . .
H20A H 1.0315 0.3449 0.7473 0.021 Uiso 1 1 calc R . .
H20B H 0.9761 0.3389 0.6737 0.021 Uiso 1 1 calc R . .
P2 P 0.97535(3) 0.21810(4) 0.74021(3) 0.01496(13) Uani 1 1 d . . .
C211 C 0.97133(11) 0.16813(14) 0.66107(11) 0.0148(5) Uani 1 1 d . . .
C212 C 0.92298(11) 0.19014(15) 0.60026(11) 0.0198(5) Uani 1 1 d . . .
H212 H 0.8934 0.2297 0.6012 0.024 Uiso 1 1 calc R . .
C213 C 0.91736(12) 0.15534(15) 0.53865(12) 0.0228(6) Uani 1 1 d . . .
H213 H 0.8849 0.1725 0.4974 0.027 Uiso 1 1 calc R . .
C214 C 0.95899(12) 0.09538(16) 0.53690(12) 0.0236(6) Uani 1 1 d . . .
H214 H 0.9544 0.07 0.4947 0.028 Uiso 1 1 calc R . .
C215 C 1.00739(12) 0.07237(16) 0.59679(12) 0.0235(6) Uani 1 1 d . . .
H215 H 1.0365 0.0321 0.5956 0.028 Uiso 1 1 calc R . .
C216 C 1.01309(11) 0.10829(14) 0.65825(12) 0.0198(5) Uani 1 1 d . . .
H216 H 1.046 0.0919 0.6992 0.024 Uiso 1 1 calc R . .
C221 C 1.05035(11) 0.18302(14) 0.80232(11) 0.0167(5) Uani 1 1 d . . .
C222 C 1.05355(12) 0.12635(14) 0.85345(11) 0.0191(5) Uani 1 1 d . . .
H222 H 1.0171 0.108 0.857 0.023 Uiso 1 1 calc R . .
C223 C 1.10945(12) 0.09617(15) 0.89943(12) 0.0221(6) Uani 1 1 d . . .
H223 H 1.1109 0.0569 0.9338 0.026 Uiso 1 1 calc R . .
C224 C 1.16309(12) 0.12298(16) 0.89539(13) 0.0265(6) Uani 1 1 d . . .
H224 H 1.2013 0.1024 0.9269 0.032 Uiso 1 1 calc R . .
C225 C 1.16050(12) 0.18011(16) 0.84485(12) 0.0241(6) Uani 1 1 d . . .
H225 H 1.1971 0.1992 0.8421 0.029 Uiso 1 1 calc R . .
C226 C 1.10500(11) 0.20921(15) 0.79870(12) 0.0198(5) Uani 1 1 d . . .
H226 H 1.1038 0.2476 0.7639 0.024 Uiso 1 1 calc R . .
C11 C 0.94592(11) 0.23738(14) 0.85946(12) 0.0155(5) Uani 1 1 d . . .
C12 C 0.98001(11) 0.24987(15) 0.92000(12) 0.0178(5) Uani 1 1 d . . .
C13 C 1.02668(11) 0.25512(15) 0.98491(12) 0.0173(5) Uani 1 1 d . . .
O13 O 1.07213(8) 0.31208(10) 0.99907(8) 0.0211(4) Uani 1 1 d . . .
C131 C 1.07370(12) 0.36222(16) 0.94359(12) 0.0272(6) Uani 1 1 d . . .
H13A H 1.078 0.325 0.909 0.041 Uiso 1 1 calc R . .
H13B H 1.1084 0.4012 0.9609 0.041 Uiso 1 1 calc R . .
H13C H 1.0357 0.3947 0.923 0.041 Uiso 1 1 calc R . .
C14 C 1.03113(11) 0.20497(15) 1.04018(11) 0.0174(5) Uani 1 1 d . . .
C141 C 0.98577(12) 0.14413(17) 1.03491(11) 0.0213(6) Uani 1 1 d . . .
N141 N 0.94966(11) 0.09459(14) 1.03256(10) 0.0293(5) Uani 1 1 d . . .
C142 C 1.08094(12) 0.21326(15) 1.10472(12) 0.0201(5) Uani 1 1 d . . .
N142 N 1.12108(10) 0.21841(13) 1.15729(10) 0.0253(5) Uani 1 1 d . . .
C101 C 0.83458(11) 0.12551(15) 0.80649(12) 0.0181(5) Uani 1 1 d . . .
C102 C 0.79510(11) 0.15926(14) 0.74228(12) 0.0185(5) Uani 1 1 d . . .
C103 C 0.81387(11) 0.12643(15) 0.69112(12) 0.0187(5) Uani 1 1 d . . .
C104 C 0.86414(11) 0.07058(14) 0.72407(12) 0.0166(5) Uani 1 1 d . . .
C105 C 0.87777(12) 0.07094(14) 0.79566(12) 0.0209(6) Uani 1 1 d . . .
C106 C 0.82903(12) 0.13756(16) 0.87381(12) 0.0251(6) Uani 1 1 d . . .
H10C H 0.8017 0.1852 0.8703 0.038 Uiso 1 1 calc R . .
H10D H 0.8694 0.1494 0.9096 0.038 Uiso 1 1 calc R . .
H10E H 0.8124 0.086 0.8854 0.038 Uiso 1 1 calc R . .
C107 C 0.73705(11) 0.20602(16) 0.72901(12) 0.0234(6) Uani 1 1 d . . .
H10F H 0.707 0.1672 0.7339 0.035 Uiso 1 1 calc R . .
H10G H 0.7211 0.2291 0.6825 0.035 Uiso 1 1 calc R . .
H10H H 0.745 0.2524 0.762 0.035 Uiso 1 1 calc R . .
C108 C 0.77925(12) 0.13842(16) 0.61474(12) 0.0264(6) Uani 1 1 d . . .
H10I H 0.8052 0.1216 0.591 0.04 Uiso 1 1 calc R . .
H10J H 0.7678 0.198 0.6051 0.04 Uiso 1 1 calc R . .
H10K H 0.7424 0.1034 0.5988 0.04 Uiso 1 1 calc R . .
C109 C 0.89190(12) 0.01269(15) 0.68881(13) 0.0268(6) Uani 1 1 d . . .
H10L H 0.9353 0.0046 0.7177 0.04 Uiso 1 1 calc R . .
H10M H 0.8877 0.0376 0.645 0.04 Uiso 1 1 calc R . .
H10N H 0.871 -0.0421 0.6806 0.04 Uiso 1 1 calc R . .
C100 C 0.92060(12) 0.01226(16) 0.84840(13) 0.0277(6) Uani 1 1 d . . .
H10O H 0.8975 -0.0354 0.8556 0.042 Uiso 1 1 calc R . .
H10P H 0.941 0.0429 0.8916 0.042 Uiso 1 1 calc R . .
H10Q H 0.9512 -0.009 0.8325 0.042 Uiso 1 1 calc R . .
P3 P 0.38008(3) 0.22844(4) 0.24391(3) 0.01426(13) Uani 1 1 d . . .
C311 C 0.32431(11) 0.24937(14) 0.15704(11) 0.0154(5) Uani 1 1 d . . .
C312 C 0.26191(11) 0.25116(14) 0.14366(12) 0.0179(5) Uani 1 1 d . . .
H312 H 0.2489 0.2434 0.18 0.021 Uiso 1 1 calc R . .
C313 C 0.21892(12) 0.26427(15) 0.07730(12) 0.0219(6) Uani 1 1 d . . .
H313 H 0.1767 0.2636 0.0685 0.026 Uiso 1 1 calc R . .
C314 C 0.23695(12) 0.27832(15) 0.02410(12) 0.0236(6) Uani 1 1 d . . .
H314 H 0.2075 0.2874 -0.0211 0.028 Uiso 1 1 calc R . .
C315 C 0.29829(12) 0.27899(15) 0.03752(12) 0.0225(6) Uani 1 1 d . . .
H315 H 0.3112 0.2897 0.0015 0.027 Uiso 1 1 calc R . .
C316 C 0.34117(12) 0.26432(14) 0.10281(12) 0.0188(5) Uani 1 1 d . . .
H316 H 0.3832 0.2645 0.1108 0.023 Uiso 1 1 calc R . .
C321 C 0.35594(10) 0.30660(14) 0.29190(11) 0.0156(5) Uani 1 1 d . . .
C322 C 0.33942(11) 0.38825(14) 0.26624(12) 0.0189(5) Uani 1 1 d . . .
H322 H 0.3401 0.4033 0.2234 0.023 Uiso 1 1 calc R . .
C323 C 0.32204(11) 0.44739(15) 0.30292(12) 0.0220(6) Uani 1 1 d . . .
H323 H 0.3116 0.5033 0.2859 0.026 Uiso 1 1 calc R . .
C324 C 0.31993(12) 0.42448(15) 0.36470(12) 0.0242(6) Uani 1 1 d . . .
H324 H 0.3066 0.4643 0.3892 0.029 Uiso 1 1 calc R . .
C325 C 0.33712(12) 0.34395(15) 0.39091(12) 0.0233(6) Uani 1 1 d . . .
H325 H 0.3361 0.3288 0.4336 0.028 Uiso 1 1 calc R . .
C326 C 0.35569(11) 0.28571(15) 0.35488(11) 0.0186(5) Uani 1 1 d . . .
H326 H 0.3684 0.2309 0.3734 0.022 Uiso 1 1 calc R . .
C30 C 0.45108(10) 0.27502(14) 0.24456(12) 0.0158(5) Uani 1 1 d . . .
H30A H 0.4409 0.3241 0.2131 0.019 Uiso 1 1 calc R . .
H30B H 0.4764 0.2956 0.2912 0.019 Uiso 1 1 calc R . .
C40 C 0.48752(11) 0.21038(14) 0.22261(12) 0.0172(5) Uani 1 1 d . . .
H40A H 0.5313 0.2255 0.2436 0.021 Uiso 1 1 calc R . .
H40B H 0.4742 0.2128 0.1723 0.021 Uiso 1 1 calc R . .
P4 P 0.47768(3) 0.10063(4) 0.24796(3) 0.01298(12) Uani 1 1 d . . .
C411 C 0.46839(11) 0.04299(14) 0.16988(11) 0.0153(5) Uani 1 1 d . . .
C412 C 0.41907(12) 0.06344(15) 0.10951(12) 0.0231(6) Uani 1 1 d . . .
H412 H 0.3903 0.1044 0.1104 0.028 Uiso 1 1 calc R . .
C413 C 0.41136(13) 0.02493(16) 0.04831(12) 0.0277(6) Uani 1 1 d . . .
H413 H 0.3777 0.0401 0.0075 0.033 Uiso 1 1 calc R . .
C414 C 0.45248(13) -0.03556(16) 0.04630(12) 0.0261(6) Uani 1 1 d . . .
H414 H 0.4474 -0.0615 0.0041 0.031 Uiso 1 1 calc R . .
C415 C 0.50099(12) -0.05815(16) 0.10598(12) 0.0242(6) Uani 1 1 d . . .
H415 H 0.5289 -0.1005 0.1051 0.029 Uiso 1 1 calc R . .
C416 C 0.50888(11) -0.01889(14) 0.16701(12) 0.0194(5) Uani 1 1 d . . .
H416 H 0.5425 -0.0344 0.2077 0.023 Uiso 1 1 calc R . .
C421 C 0.55492(10) 0.06986(14) 0.30596(11) 0.0135(5) Uani 1 1 d . . .
C422 C 0.56441(11) 0.02107(14) 0.36380(11) 0.0187(5) Uani 1 1 d . . .
H422 H 0.5304 0.0044 0.3734 0.022 Uiso 1 1 calc R . .
C423 C 0.62253(12) -0.00361(16) 0.40760(12) 0.0235(6) Uani 1 1 d . . .
H423 H 0.6281 -0.0373 0.4466 0.028 Uiso 1 1 calc R . .
C424 C 0.67224(12) 0.02074(16) 0.39452(12) 0.0231(6) Uani 1 1 d . . .
H424 H 0.7122 0.0043 0.4247 0.028 Uiso 1 1 calc R . .
C425 C 0.66390(11) 0.06928(15) 0.33727(12) 0.0204(5) Uani 1 1 d . . .
H425 H 0.6983 0.0861 0.3285 0.025 Uiso 1 1 calc R . .
C426 C 0.60599(11) 0.09337(14) 0.29284(11) 0.0160(5) Uani 1 1 d . . .
H426 H 0.6007 0.1259 0.2534 0.019 Uiso 1 1 calc R . .
C21 C 0.46311(11) 0.15396(14) 0.36712(11) 0.0165(5) Uani 1 1 d . . .
C22 C 0.50327(11) 0.19004(14) 0.41646(11) 0.0173(5) Uani 1 1 d . . .
C23 C 0.54263(11) 0.23257(14) 0.47387(12) 0.0166(5) Uani 1 1 d . . .
O23 O 0.59681(8) 0.26303(10) 0.47858(8) 0.0213(4) Uani 1 1 d . . .
C231 C 0.61280(13) 0.24973(18) 0.42099(13) 0.0331(7) Uani 1 1 d . . .
H23A H 0.6089 0.1895 0.4091 0.05 Uiso 1 1 calc R . .
H23B H 0.655 0.2679 0.4328 0.05 Uiso 1 1 calc R . .
H23C H 0.5854 0.2827 0.3819 0.05 Uiso 1 1 calc R . .
C24 C 0.53010(11) 0.24812(15) 0.53096(12) 0.0182(5) Uani 1 1 d . . .
C241 C 0.47460(13) 0.21521(16) 0.53159(12) 0.0224(6) Uani 1 1 d . . .
N241 N 0.43064(11) 0.18653(15) 0.53149(11) 0.0321(6) Uani 1 1 d . . .
C242 C 0.57172(12) 0.29151(16) 0.58951(12) 0.0212(5) Uani 1 1 d . . .
N242 N 0.60516(11) 0.32554(14) 0.63678(11) 0.0303(6) Uani 1 1 d . . .
C201 C 0.33582(11) 0.04516(15) 0.33075(12) 0.0198(5) Uani 1 1 d . . .
C202 C 0.30750(11) 0.03941(14) 0.25820(12) 0.0181(5) Uani 1 1 d . . .
C203 C 0.34320(11) -0.01570(14) 0.23597(12) 0.0189(5) Uani 1 1 d . . .
C204 C 0.39322(11) -0.04510(14) 0.29593(12) 0.0186(5) Uani 1 1 d . . .
C205 C 0.38832(11) -0.00782(14) 0.35379(11) 0.0184(5) Uani 1 1 d . . .
C206 C 0.30852(13) 0.08620(16) 0.37625(14) 0.0308(7) Uani 1 1 d . . .
H20C H 0.2834 0.1346 0.3524 0.046 Uiso 1 1 calc R . .
H20D H 0.3414 0.1056 0.4186 0.046 Uiso 1 1 calc R . .
H20E H 0.2831 0.045 0.3872 0.046 Uiso 1 1 calc R . .
C207 C 0.24578(12) 0.07345(16) 0.21424(14) 0.0337(7) Uani 1 1 d . . .
H20F H 0.2146 0.0309 0.21 0.051 Uiso 1 1 calc R . .
H20G H 0.2444 0.0869 0.1687 0.051 Uiso 1 1 calc R . .
H20H H 0.2379 0.1248 0.2351 0.051 Uiso 1 1 calc R . .
C208 C 0.32702(12) -0.04821(16) 0.16490(12) 0.0252(6) Uani 1 1 d . . .
H20I H 0.3053 -0.1021 0.1593 0.038 Uiso 1 1 calc R . .
H20J H 0.3644 -0.0567 0.1571 0.038 Uiso 1 1 calc R . .
H20K H 0.3008 -0.0071 0.1318 0.038 Uiso 1 1 calc R . .
C209 C 0.43563(12) -0.11539(15) 0.29513(13) 0.0240(6) Uani 1 1 d . . .
H20L H 0.4718 -0.1154 0.3384 0.036 Uiso 1 1 calc R . .
H20M H 0.4482 -0.1066 0.257 0.036 Uiso 1 1 calc R . .
H20N H 0.4145 -0.1698 0.2894 0.036 Uiso 1 1 calc R . .
C200 C 0.42740(12) -0.02509(16) 0.42755(12) 0.0268(6) Uani 1 1 d . . .
H20P H 0.4068 -0.0659 0.4457 0.04 Uiso 1 1 calc R . .
H20Q H 0.4343 0.0277 0.4537 0.04 Uiso 1 1 calc R . .
H20R H 0.4667 -0.0484 0.4315 0.04 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 0 '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 0.006 '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'
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
C11 Ru1 C105 95.43(9) . . ?
C11 Ru1 C101 91.53(9) . . ?
C105 Ru1 C101 37.20(9) . . ?
C11 Ru1 P1 88.68(7) . . ?
C105 Ru1 P1 161.38(7) . . ?
C101 Ru1 P1 124.75(7) . . ?
C11 Ru1 C104 129.19(9) . . ?
C105 Ru1 C104 36.80(8) . . ?
C101 Ru1 C104 61.31(8) . . ?
P1 Ru1 C104 142.09(6) . . ?
C11 Ru1 C103 152.65(9) . . ?
C105 Ru1 C103 61.56(8) . . ?
C101 Ru1 C103 61.28(8) . . ?
P1 Ru1 C103 108.70(6) . . ?
C104 Ru1 C103 36.57(8) . . ?
C11 Ru1 C102 121.06(9) . . ?
C105 Ru1 C102 61.56(9) . . ?
C101 Ru1 C102 36.59(8) . . ?
P1 Ru1 C102 100.85(6) . . ?
C104 Ru1 C102 60.98(8) . . ?
C103 Ru1 C102 36.61(8) . . ?
C11 Ru1 P2 86.52(7) . . ?
C105 Ru1 P2 114.25(7) . . ?
C101 Ru1 P2 151.09(7) . . ?
P1 Ru1 P2 84.07(2) . . ?
C104 Ru1 P2 98.27(6) . . ?
C103 Ru1 P2 115.46(6) . . ?
C102 Ru1 P2 151.84(6) . . ?
C21 Ru2 C204 118.15(9) . . ?
C21 Ru2 C205 93.31(9) . . ?
C204 Ru2 C205 36.59(8) . . ?
C21 Ru2 C203 154.05(9) . . ?
C204 Ru2 C203 37.19(8) . . ?
C205 Ru2 C203 61.47(8) . . ?
C21 Ru2 C201 102.87(9) . . ?
C204 Ru2 C201 61.19(8) . . ?
C205 Ru2 C201 36.65(9) . . ?
C203 Ru2 C201 61.24(8) . . ?
C21 Ru2 P4 83.49(7) . . ?
C204 Ru2 P4 100.44(6) . . ?
C205 Ru2 P4 126.71(7) . . ?
C203 Ru2 P4 106.00(6) . . ?
C201 Ru2 P4 161.52(6) . . ?
C21 Ru2 P3 83.81(7) . . ?
C204 Ru2 P3 157.82(7) . . ?
C205 Ru2 P3 148.47(6) . . ?
C203 Ru2 P3 120.64(6) . . ?
C201 Ru2 P3 113.45(7) . . ?
P4 Ru2 P3 84.28(2) . . ?
C21 Ru2 C202 137.60(9) . . ?
C204 Ru2 C202 61.19(8) . . ?
C205 Ru2 C202 60.93(8) . . ?
C203 Ru2 C202 36.57(8) . . ?
C201 Ru2 C202 36.39(8) . . ?
P4 Ru2 C202 138.72(6) . . ?
P3 Ru2 C202 101.09(6) . . ?
C111 P1 C121 100.15(10) . . ?
C111 P1 C10 105.52(11) . . ?
C121 P1 C10 100.62(10) . . ?
C111 P1 Ru1 118.42(7) . . ?
C121 P1 Ru1 120.90(7) . . ?
C10 P1 Ru1 108.95(8) . . ?
C116 C111 C112 118.0(2) . . ?
C116 C111 P1 122.34(19) . . ?
C112 C111 P1 119.63(17) . . ?
C113 C112 C111 121.2(2) . . ?
C113 C112 H112 119.4 . . ?
C111 C112 H112 119.4 . . ?
C114 C113 C112 119.7(2) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C115 C114 C113 120.1(2) . . ?
C115 C114 H114 120 . . ?
C113 C114 H114 120 . . ?
C114 C115 C116 120.4(2) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C111 120.6(2) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C126 C121 C122 118.6(2) . . ?
C126 C121 P1 121.50(17) . . ?
C122 C121 P1 119.88(17) . . ?
C123 C122 C121 120.9(2) . . ?
C123 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
C122 C123 C124 120.3(2) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C125 C124 C123 119.5(2) . . ?
C125 C124 H124 120.3 . . ?
C123 C124 H124 120.3 . . ?
C124 C125 C126 120.7(2) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
C121 C126 C125 120.0(2) . . ?
C121 C126 H126 120 . . ?
C125 C126 H126 120 . . ?
C20 C10 P1 111.38(15) . . ?
C20 C10 H10A 109.4 . . ?
P1 C10 H10A 109.4 . . ?
C20 C10 H10B 109.4 . . ?
P1 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C10 C20 P2 111.52(15) . . ?
C10 C20 H20A 109.3 . . ?
P2 C20 H20A 109.3 . . ?
C10 C20 H20B 109.3 . . ?
P2 C20 H20B 109.3 . . ?
H20A C20 H20B 108 . . ?
C211 P2 C221 102.21(10) . . ?
C211 P2 C20 100.95(10) . . ?
C221 P2 C20 104.11(11) . . ?
C211 P2 Ru1 116.97(8) . . ?
C221 P2 Ru1 118.85(8) . . ?
C20 P2 Ru1 111.51(7) . . ?
C212 C211 C216 118.2(2) . . ?
C212 C211 P2 117.97(18) . . ?
C216 C211 P2 123.86(18) . . ?
C213 C212 C211 121.0(2) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C212 C213 C214 120.0(2) . . ?
C212 C213 H213 120 . . ?
C214 C213 H213 120 . . ?
C213 C214 C215 120.0(2) . . ?
C213 C214 H214 120 . . ?
C215 C214 H214 120 . . ?
C216 C215 C214 119.7(2) . . ?
C216 C215 H215 120.2 . . ?
C214 C215 H215 120.2 . . ?
C215 C216 C211 121.1(2) . . ?
C215 C216 H216 119.4 . . ?
C211 C216 H216 119.4 . . ?
C222 C221 C226 118.2(2) . . ?
C222 C221 P2 119.51(18) . . ?
C226 C221 P2 122.26(18) . . ?
C221 C222 C223 120.8(2) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 H222 119.6 . . ?
C224 C223 C222 120.3(2) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C223 C224 C225 119.4(2) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C226 C225 C224 120.3(2) . . ?
C226 C225 H225 119.9 . . ?
C224 C225 H225 119.9 . . ?
C225 C226 C221 121.0(2) . . ?
C225 C226 H226 119.5 . . ?
C221 C226 H226 119.5 . . ?
C12 C11 Ru1 173.0(2) . . ?
C11 C12 C13 168.8(3) . . ?
O13 C13 C14 114.1(2) . . ?
O13 C13 C12 121.2(2) . . ?
C14 C13 C12 124.7(2) . . ?
C13 O13 C131 117.83(18) . . ?
O13 C131 H13A 109.5 . . ?
O13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
O13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C13 C14 C141 121.4(2) . . ?
C13 C14 C142 121.3(2) . . ?
C141 C14 C142 117.2(2) . . ?
N141 C141 C14 178.1(3) . . ?
N142 C142 C14 178.7(3) . . ?
C102 C101 C105 108.4(2) . . ?
C102 C101 C106 126.4(2) . . ?
C105 C101 C106 124.9(2) . . ?
C102 C101 Ru1 72.92(13) . . ?
C105 C101 Ru1 71.23(13) . . ?
C106 C101 Ru1 126.07(16) . . ?
C101 C102 C103 107.9(2) . . ?
C101 C102 C107 125.3(2) . . ?
C103 C102 C107 125.7(2) . . ?
C101 C102 Ru1 70.50(13) . . ?
C103 C102 Ru1 71.68(14) . . ?
C107 C102 Ru1 132.68(16) . . ?
C104 C103 C102 107.9(2) . . ?
C104 C103 C108 126.7(2) . . ?
C102 C103 C108 124.8(2) . . ?
C104 C103 Ru1 71.70(13) . . ?
C102 C103 Ru1 71.71(13) . . ?
C108 C103 Ru1 129.72(16) . . ?
C105 C104 C103 108.2(2) . . ?
C105 C104 C109 125.5(2) . . ?
C103 C104 C109 125.8(2) . . ?
C105 C104 Ru1 70.26(13) . . ?
C103 C104 Ru1 71.73(13) . . ?
C109 C104 Ru1 130.08(17) . . ?
C104 C105 C101 107.6(2) . . ?
C104 C105 C100 126.5(2) . . ?
C101 C105 C100 124.9(2) . . ?
C104 C105 Ru1 72.94(13) . . ?
C101 C105 Ru1 71.57(13) . . ?
C100 C105 Ru1 130.17(17) . . ?
C101 C106 H10C 109.5 . . ?
C101 C106 H10D 109.5 . . ?
H10C C106 H10D 109.5 . . ?
C101 C106 H10E 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C102 C107 H10F 109.5 . . ?
C102 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C102 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C103 C108 H10I 109.5 . . ?
C103 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C103 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C104 C109 H10L 109.5 . . ?
C104 C109 H10M 109.5 . . ?
H10L C109 H10M 109.5 . . ?
C104 C109 H10N 109.5 . . ?
H10L C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C105 C100 H10O 109.5 . . ?
C105 C100 H10P 109.5 . . ?
H10O C100 H10P 109.5 . . ?
C105 C100 H10Q 109.5 . . ?
H10O C100 H10Q 109.5 . . ?
H10P C100 H10Q 109.5 . . ?
C311 P3 C321 100.26(10) . . ?
C311 P3 C30 103.45(11) . . ?
C321 P3 C30 102.66(10) . . ?
C311 P3 Ru2 123.05(8) . . ?
C321 P3 Ru2 117.57(7) . . ?
C30 P3 Ru2 107.36(7) . . ?
C316 C311 C312 117.7(2) . . ?
C316 C311 P3 122.52(19) . . ?
C312 C311 P3 119.77(17) . . ?
C313 C312 C311 120.3(2) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C314 C313 C312 120.8(2) . . ?
C314 C313 H313 119.6 . . ?
C312 C313 H313 119.6 . . ?
C315 C314 C313 119.0(2) . . ?
C315 C314 H314 120.5 . . ?
C313 C314 H314 120.5 . . ?
C314 C315 C316 120.7(2) . . ?
C314 C315 H315 119.7 . . ?
C316 C315 H315 119.7 . . ?
C315 C316 C311 121.5(2) . . ?
C315 C316 H316 119.2 . . ?
C311 C316 H316 119.2 . . ?
C326 C321 C322 119.4(2) . . ?
C326 C321 P3 120.19(18) . . ?
C322 C321 P3 120.41(17) . . ?
C323 C322 C321 120.3(2) . . ?
C323 C322 H322 119.8 . . ?
C321 C322 H322 119.8 . . ?
C322 C323 C324 119.5(2) . . ?
C322 C323 H323 120.2 . . ?
C324 C323 H323 120.2 . . ?
C323 C324 C325 120.4(2) . . ?
C323 C324 H324 119.8 . . ?
C325 C324 H324 119.8 . . ?
C326 C325 C324 119.9(2) . . ?
C326 C325 H325 120.1 . . ?
C324 C325 H325 120.1 . . ?
C325 C326 C321 120.4(2) . . ?
C325 C326 H326 119.8 . . ?
C321 C326 H326 119.8 . . ?
C40 C30 P3 111.37(15) . . ?
C40 C30 H30A 109.4 . . ?
P3 C30 H30A 109.4 . . ?
C40 C30 H30B 109.4 . . ?
P3 C30 H30B 109.4 . . ?
H30A C30 H30B 108 . . ?
C30 C40 P4 112.39(15) . . ?
C30 C40 H40A 109.1 . . ?
P4 C40 H40A 109.1 . . ?
C30 C40 H40B 109.1 . . ?
P4 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C421 P4 C411 101.89(10) . . ?
C421 P4 C40 103.53(10) . . ?
C411 P4 C40 100.60(10) . . ?
C421 P4 Ru2 117.76(7) . . ?
C411 P4 Ru2 119.87(8) . . ?
C40 P4 Ru2 110.74(7) . . ?
C412 C411 C416 118.0(2) . . ?
C412 C411 P4 118.39(18) . . ?
C416 C411 P4 123.62(18) . . ?
C413 C412 C411 121.0(2) . . ?
C413 C412 H412 119.5 . . ?
C411 C412 H412 119.5 . . ?
C412 C413 C414 120.2(2) . . ?
C412 C413 H413 119.9 . . ?
C414 C413 H413 119.9 . . ?
C415 C414 C413 119.7(2) . . ?
C415 C414 H414 120.2 . . ?
C413 C414 H414 120.2 . . ?
C414 C415 C416 119.9(2) . . ?
C414 C415 H415 120 . . ?
C416 C415 H415 120 . . ?
C415 C416 C411 121.2(2) . . ?
C415 C416 H416 119.4 . . ?
C411 C416 H416 119.4 . . ?
C422 C421 C426 118.3(2) . . ?
C422 C421 P4 120.62(18) . . ?
C426 C421 P4 121.11(17) . . ?
C423 C422 C421 121.2(2) . . ?
C423 C422 H422 119.4 . . ?
C421 C422 H422 119.4 . . ?
C424 C423 C422 119.9(2) . . ?
C424 C423 H423 120.1 . . ?
C422 C423 H423 120.1 . . ?
C423 C424 C425 119.9(2) . . ?
C423 C424 H424 120 . . ?
C425 C424 H424 120 . . ?
C426 C425 C424 120.6(2) . . ?
C426 C425 H425 119.7 . . ?
C424 C425 H425 119.7 . . ?
C425 C426 C421 120.1(2) . . ?
C425 C426 H426 119.9 . . ?
C421 C426 H426 119.9 . . ?
C22 C21 Ru2 177.5(2) . . ?
C21 C22 C23 173.3(3) . . ?
O23 C23 C22 122.3(2) . . ?
O23 C23 C24 114.1(2) . . ?
C22 C23 C24 123.6(2) . . ?
C23 O23 C231 117.27(18) . . ?
O23 C231 H23A 109.5 . . ?
O23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
O23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C23 C24 C242 122.3(2) . . ?
C23 C24 C241 118.0(2) . . ?
C242 C24 C241 119.6(2) . . ?
N241 C241 C24 177.9(3) . . ?
N242 C242 C24 179.3(3) . . ?
C205 C201 C202 108.1(2) . . ?
C205 C201 C206 125.2(2) . . ?
C202 C201 C206 125.7(2) . . ?
C205 C201 Ru2 71.20(13) . . ?
C202 C201 Ru2 72.42(13) . . ?
C206 C201 Ru2 131.00(17) . . ?
C201 C202 C203 108.1(2) . . ?
C201 C202 C207 125.5(2) . . ?
C203 C202 C207 125.6(2) . . ?
C201 C202 Ru2 71.19(14) . . ?
C203 C202 Ru2 70.70(14) . . ?
C207 C202 Ru2 131.40(16) . . ?
C202 C203 C204 107.4(2) . . ?
C202 C203 C208 126.7(2) . . ?
C204 C203 C208 125.3(2) . . ?
C202 C203 Ru2 72.74(13) . . ?
C204 C203 Ru2 70.85(13) . . ?
C208 C203 Ru2 128.84(16) . . ?
C205 C204 C203 108.2(2) . . ?
C205 C204 C209 127.3(2) . . ?
C203 C204 C209 123.6(2) . . ?
C205 C204 Ru2 72.20(13) . . ?
C203 C204 Ru2 71.97(13) . . ?
C209 C204 Ru2 129.76(17) . . ?
C204 C205 C201 108.2(2) . . ?
C204 C205 C200 127.3(2) . . ?
C201 C205 C200 124.3(2) . . ?
C204 C205 Ru2 71.21(13) . . ?
C201 C205 Ru2 72.15(13) . . ?
C200 C205 Ru2 126.31(17) . . ?
C201 C206 H20C 109.5 . . ?
C201 C206 H20D 109.5 . . ?
H20C C206 H20D 109.5 . . ?
C201 C206 H20E 109.5 . . ?
H20C C206 H20E 109.5 . . ?
H20D C206 H20E 109.5 . . ?
C202 C207 H20F 109.5 . . ?
C202 C207 H20G 109.5 . . ?
H20F C207 H20G 109.5 . . ?
C202 C207 H20H 109.5 . . ?
H20F C207 H20H 109.5 . . ?
H20G C207 H20H 109.5 . . ?
C203 C208 H20I 109.5 . . ?
C203 C208 H20J 109.5 . . ?
H20I C208 H20J 109.5 . . ?
C203 C208 H20K 109.5 . . ?
H20I C208 H20K 109.5 . . ?
H20J C208 H20K 109.5 . . ?
C204 C209 H20L 109.5 . . ?
C204 C209 H20M 109.5 . . ?
H20L C209 H20M 109.5 . . ?
C204 C209 H20N 109.5 . . ?
H20L C209 H20N 109.5 . . ?
H20M C209 H20N 109.5 . . ?
C205 C200 H20P 109.5 . . ?
C205 C200 H20Q 109.5 . . ?
H20P C200 H20Q 109.5 . . ?
C205 C200 H20R 109.5 . . ?
H20P C200 H20R 109.5 . . ?
H20Q C200 H20R 109.5 . . ?
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 C11 1.950(2) . ?
Ru1 C105 2.242(2) . ?
Ru1 C101 2.247(2) . ?
Ru1 P1 2.2718(6) . ?
Ru1 C104 2.277(2) . ?
Ru1 C103 2.278(2) . ?
Ru1 C102 2.278(2) . ?
Ru1 P2 2.2810(7) . ?
Ru2 C21 1.951(2) . ?
Ru2 C204 2.243(2) . ?
Ru2 C205 2.256(2) . ?
Ru2 C203 2.258(2) . ?
Ru2 C201 2.269(2) . ?
Ru2 P4 2.2761(6) . ?
Ru2 P3 2.2845(6) . ?
Ru2 C202 2.285(2) . ?
P1 C111 1.824(2) . ?
P1 C121 1.826(2) . ?
P1 C10 1.846(2) . ?
C111 C116 1.394(3) . ?
C111 C112 1.395(3) . ?
C112 C113 1.387(3) . ?
C112 H112 0.95 . ?
C113 C114 1.382(3) . ?
C113 H113 0.95 . ?
C114 C115 1.374(3) . ?
C114 H114 0.95 . ?
C115 C116 1.389(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C126 1.388(3) . ?
C121 C122 1.394(3) . ?
C122 C123 1.380(3) . ?
C122 H122 0.95 . ?
C123 C124 1.381(3) . ?
C123 H123 0.95 . ?
C124 C125 1.376(3) . ?
C124 H124 0.95 . ?
C125 C126 1.396(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C10 C20 1.528(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C20 P2 1.863(2) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
P2 C211 1.829(2) . ?
P2 C221 1.839(2) . ?
C211 C212 1.394(3) . ?
C211 C216 1.393(3) . ?
C212 C213 1.379(3) . ?
C212 H212 0.95 . ?
C213 C214 1.385(3) . ?
C213 H213 0.95 . ?
C214 C215 1.386(3) . ?
C214 H214 0.95 . ?
C215 C216 1.383(3) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C222 1.389(3) . ?
C221 C226 1.400(3) . ?
C222 C223 1.389(3) . ?
C222 H222 0.95 . ?
C223 C224 1.384(4) . ?
C223 H223 0.95 . ?
C224 C225 1.388(3) . ?
C224 H224 0.95 . ?
C225 C226 1.378(3) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C11 C12 1.237(3) . ?
C12 C13 1.391(3) . ?
C13 O13 1.349(3) . ?
C13 C14 1.388(3) . ?
O13 C131 1.436(3) . ?
C131 H13A 0.98 . ?
C131 H13B 0.98 . ?
C131 H13C 0.98 . ?
C14 C141 1.419(4) . ?
C14 C142 1.421(3) . ?
C141 N141 1.151(3) . ?
C142 N142 1.151(3) . ?
C101 C102 1.421(3) . ?
C101 C105 1.432(3) . ?
C101 C106 1.504(3) . ?
C102 C103 1.431(3) . ?
C102 C107 1.496(3) . ?
C103 C104 1.429(3) . ?
C103 C108 1.515(3) . ?
C104 C105 1.427(3) . ?
C104 C109 1.496(3) . ?
C105 C100 1.501(3) . ?
C106 H10C 0.98 . ?
C106 H10D 0.98 . ?
C106 H10E 0.98 . ?
C107 H10F 0.98 . ?
C107 H10G 0.98 . ?
C107 H10H 0.98 . ?
C108 H10I 0.98 . ?
C108 H10J 0.98 . ?
C108 H10K 0.98 . ?
C109 H10L 0.98 . ?
C109 H10M 0.98 . ?
C109 H10N 0.98 . ?
C100 H10O 0.98 . ?
C100 H10P 0.98 . ?
C100 H10Q 0.98 . ?
P3 C311 1.829(2) . ?
P3 C321 1.837(2) . ?
P3 C30 1.844(2) . ?
C311 C316 1.387(3) . ?
C311 C312 1.402(3) . ?
C312 C313 1.393(3) . ?
C312 H312 0.95 . ?
C313 C314 1.382(3) . ?
C313 H313 0.95 . ?
C314 C315 1.376(3) . ?
C314 H314 0.95 . ?
C315 C316 1.380(3) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C321 C326 1.384(3) . ?
C321 C322 1.396(3) . ?
C322 C323 1.384(3) . ?
C322 H322 0.95 . ?
C323 C324 1.385(3) . ?
C323 H323 0.95 . ?
C324 C325 1.385(3) . ?
C324 H324 0.95 . ?
C325 C326 1.380(3) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
C30 C40 1.531(3) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C40 P4 1.859(2) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
P4 C421 1.831(2) . ?
P4 C411 1.831(2) . ?
C411 C412 1.393(3) . ?
C411 C416 1.394(3) . ?
C412 C413 1.383(3) . ?
C412 H412 0.95 . ?
C413 C414 1.384(4) . ?
C413 H413 0.95 . ?
C414 C415 1.383(3) . ?
C414 H414 0.95 . ?
C415 C416 1.384(3) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
C421 C422 1.394(3) . ?
C421 C426 1.406(3) . ?
C422 C423 1.385(3) . ?
C422 H422 0.95 . ?
C423 C424 1.378(3) . ?
C423 H423 0.95 . ?
C424 C425 1.387(3) . ?
C424 H424 0.95 . ?
C425 C426 1.383(3) . ?
C425 H425 0.95 . ?
C426 H426 0.95 . ?
C21 C22 1.244(3) . ?
C22 C23 1.384(3) . ?
C23 O23 1.347(3) . ?
C23 C24 1.385(3) . ?
O23 C231 1.438(3) . ?
C231 H23A 0.98 . ?
C231 H23B 0.98 . ?
C231 H23C 0.98 . ?
C24 C242 1.424(3) . ?
C24 C241 1.429(4) . ?
C241 N241 1.143(3) . ?
C242 N242 1.141(3) . ?
C201 C205 1.423(3) . ?
C201 C202 1.422(3) . ?
C201 C206 1.513(3) . ?
C202 C203 1.425(3) . ?
C202 C207 1.497(3) . ?
C203 C204 1.435(3) . ?
C203 C208 1.497(3) . ?
C204 C205 1.412(3) . ?
C204 C209 1.508(3) . ?
C205 C200 1.499(3) . ?
C206 H20C 0.98 . ?
C206 H20D 0.98 . ?
C206 H20E 0.98 . ?
C207 H20F 0.98 . ?
C207 H20G 0.98 . ?
C207 H20H 0.98 . ?
C208 H20I 0.98 . ?
C208 H20J 0.98 . ?
C208 H20K 0.98 . ?
C209 H20L 0.98 . ?
C209 H20M 0.98 . ?
C209 H20N 0.98 . ?
C200 H20P 0.98 . ?
C200 H20Q 0.98 . ?
C200 H20R 0.98 . ?
