#------------------------------------------------------------------------------
#$Date: 2019-09-17 03:59:23 +0300 (Tue, 17 Sep 2019) $
#$Revision: 218331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/11/7701155.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_7701155
loop_
_publ_author_name
'Hill, Anthony'
'Bartlett, Michael J.'
'Sharma, Manab'
'Smith, Matthew K.'
'Ward, Jas S.'
_publ_section_title
;
 Hydrogenating an Organometallic Carbon Chain: Buten-yn-diyl (CH=CHC≡
 C) as a Missing Link
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03229K
_journal_year                    2019
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C40 H31 Cl1 O2 P2 Ru1'
_chemical_formula_sum            'C40 H31 Cl O2 P2 Ru'
_chemical_formula_weight         742.15
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-09-24
_audit_creation_method           CRYSTALS_ver_14.23
_audit_update_record
;
2014-11-15 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.90(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.900(5)
_cell_length_b                   10.450(2)
_cell_length_c                   29.670(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.55
_cell_volume                     7251(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            58229
_diffrn_reflns_theta_full        25.130
_diffrn_reflns_theta_max         25.130
_diffrn_reflns_theta_min         2.982
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;
;
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0134
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6467
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0016370
_refine_ls_shift/su_mean         0.0000445
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² +20.32P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1480
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1480
_reflns_limit_h_max              27
_reflns_limit_h_min              -28
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                5415
_reflns_number_total             6467
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.61
_oxford_diffrn_Wilson_scale      55.35
_oxford_refine_ls_r_factor_ref   0.0629
_oxford_refine_ls_scale          0.14622(9)
_oxford_reflns_number_all        6467
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'mb12 in C2/c'
_cod_data_source_file            c9dt03229k2.cif
_cod_data_source_block           mb12(JasRedo)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C40 H31 Cl1 O2 P2 Ru1'
_cod_database_code               7701155
_iucr_refine_instruction_details_constraints
;
#
# Punched on 24/09/13 at 16:13:19
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
REM CONT CL(1, U'S) UNTIL C(2) 
REM CONT C(3, U[ISO]) C(4, U[ISO]) C(5, U[ISO]) C(6, U[ISO]) 
REM CONT C(11, U'S) UNTIL C(66) 
REM 
REM CONT CL(1, U'S) UNTIL O(2) 
REM CONT O(101, U[ISO]) 
REM CONT P(1, U'S) UNTIL C(66) 
REM CONT C(101, U[ISO]) UNTIL C(102) 
REM CONT O(101, OCC) C(101, OCC) C(102, OCC) 
REM 
FIX C(3, U[33]) 
FIX C(5, U[33]) 
FIX C(3, U[22]) 
FIX C(4, U[23]) 
REM FIX C(5,U[33]) 
REM FIX C(4,U[23]) 
REM FIX C(4, Z) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 24/09/13 at 16:13:19
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
U(IJ) 0.0, 0.02 = C(3) TO C(5) 
U(IJ) 0.0, 0.01 = C(4) TO C(6) 
REM 
REM ANGLE 170.0, 5. = C(3) TO C(4) TO C(6,-2,1,1,0,1) 
REM 
REM LIMIT C(5, U[33]) 
REM LIMIT C(3, U[33]) 
REM LIMIT C(3, U[22]) 
REM LIMIT C(4, U[23]) 
LIMIT C(3, Z) 
LIMIT C(4, X) 
LIMIT C(5, Y) 
REM 
PLANAR C(51) UNTIL C(56) 
DIST 0.0, 0.01 = MEAN C(51) TO C(52), C(52) TO C(53) 
DIST 0.0, 0.01 = MEAN C(52) TO C(53), C(53) TO C(54) 
DIST 0.0, 0.01 = MEAN C(53) TO C(54), C(54) TO C(55) 
DIST 0.0, 0.01 = MEAN C(54) TO C(55), C(55) TO C(56) 
DIST 0.0, 0.01 = MEAN C(55) TO C(56), C(56) TO C(51) 
DIST 0.0, 0.01 = MEAN C(56) TO C(51), C(51) TO C(52) 
REM 
U(IJ) 0.0, 0.02 = C(61) TO C(62) 
U(IJ) 0.0, 0.02 = C(62) TO C(63) 
U(IJ) 0.0, 0.02 = C(63) TO C(64) 
U(IJ) 0.0, 0.02 = C(64) TO C(65) 
U(IJ) 0.0, 0.02 = C(65) TO C(66) 
U(IJ) 0.0, 0.02 = C(66) TO C(61) 
REM 
REM PLANAR C(61) UNTIL C(66) 
DIST 0.0, 0.005 = MEAN C(61) TO C(62), C(62) TO C(63) 
DIST 0.0, 0.005 = MEAN C(62) TO C(63), C(63) TO C(64) 
DIST 0.0, 0.005 = MEAN C(63) TO C(64), C(64) TO C(65) 
DIST 0.0, 0.005 = MEAN C(64) TO C(65), C(65) TO C(66) 
DIST 0.0, 0.005 = MEAN C(65) TO C(66), C(66) TO C(61) 
DIST 0.0, 0.005 = MEAN C(66) TO C(61), C(61) TO C(62) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cl1 Cl 0.39103(6) 0.64574(11) 0.60531(4) 0.0658 1.0000 Uani . .
O1 O 0.38180(17) 0.9269(4) 0.51748(11) 0.0785 1.0000 Uani . .
O2 O 0.48461(16) 1.1213(3) 0.63964(13) 0.0684 1.0000 Uani . .
P1 P 0.52136(5) 0.78830(10) 0.60191(3) 0.0471 1.0000 Uani . .
P2 P 0.34788(5) 0.92765(11) 0.64274(4) 0.0508 1.0000 Uani . .
Ru1 Ru 0.433025(14) 0.86174(3) 0.618583(10) 0.0454 1.0000 Uani . .
C1 C 0.4006(2) 0.9006(4) 0.55427(16) 0.0551 1.0000 Uani . .
C2 C 0.46448(19) 1.0234(5) 0.63064(14) 0.0539 1.0000 Uani . .
C5 C 0.4623(15) 0.8230(9) 0.6899(5) 0.0393 0.5000 Uani . U
C4 C 0.4847(8) 0.8357(19) 0.7254(6) 0.0703 0.5000 Uani . U
C3 C 0.4732(17) 0.8369(17) 0.6864(6) 0.0506 0.5000 Uani . U
C6 C 0.4934(9) 0.8810(16) 0.7261(4) 0.0595 0.5000 Uani . U
C11 C 0.57779(19) 0.9069(4) 0.61730(15) 0.0515 1.0000 Uani . .
C12 C 0.6183(2) 0.8992(5) 0.65758(17) 0.0688 1.0000 Uani . .
C13 C 0.6588(3) 0.9940(6) 0.66933(19) 0.0846 1.0000 Uani . .
C14 C 0.6597(3) 1.0977(6) 0.6409(2) 0.0853 1.0000 Uani . .
C15 C 0.6189(2) 1.1082(5) 0.60139(19) 0.0702 1.0000 Uani . .
C16 C 0.5780(2) 1.0155(4) 0.58976(16) 0.0610 1.0000 Uani . .
C21 C 0.5526(2) 0.6411(4) 0.62952(15) 0.0548 1.0000 Uani . .
C22 C 0.5242(2) 0.5662(5) 0.6563(2) 0.0774 1.0000 Uani . .
C23 C 0.5468(3) 0.4484(6) 0.6726(2) 0.0905 1.0000 Uani . .
C24 C 0.5966(3) 0.4064(6) 0.6639(2) 0.0863 1.0000 Uani . .
C25 C 0.6247(3) 0.4785(6) 0.6379(2) 0.0844 1.0000 Uani . .
C26 C 0.6032(2) 0.5969(5) 0.62026(17) 0.0717 1.0000 Uani . .
C31 C 0.52019(19) 0.7504(4) 0.54125(14) 0.0508 1.0000 Uani . .
C32 C 0.4743(2) 0.6817(5) 0.51716(16) 0.0614 1.0000 Uani . .
C33 C 0.4735(3) 0.6411(5) 0.47258(17) 0.0708 1.0000 Uani . .
C34 C 0.5180(3) 0.6698(6) 0.45180(17) 0.0783 1.0000 Uani . .
C35 C 0.5640(3) 0.7361(6) 0.47528(18) 0.0815 1.0000 Uani . .
C36 C 0.5651(2) 0.7783(5) 0.51991(16) 0.0674 1.0000 Uani . .
C41 C 0.3204(2) 0.8343(4) 0.68570(15) 0.0560 1.0000 Uani . .
C42 C 0.3453(3) 0.7248(6) 0.7056(2) 0.0786 1.0000 Uani . .
C43 C 0.3220(3) 0.6617(6) 0.7392(2) 0.0915 1.0000 Uani . .
C44 C 0.2744(3) 0.7064(6) 0.7515(2) 0.0837 1.0000 Uani . .
C45 C 0.2498(3) 0.8157(6) 0.73286(19) 0.0789 1.0000 Uani . .
C46 C 0.2724(2) 0.8797(5) 0.69988(18) 0.0677 1.0000 Uani . .
C51 C 0.36005(19) 1.0844(4) 0.67002(15) 0.0627 1.0000 Uani D .
C52 C 0.3827(2) 1.0919(6) 0.71661(18) 0.0899 1.0000 Uani D .
C53 C 0.4016(3) 1.2030(6) 0.7377(3) 0.1125 1.0000 Uani D .
C54 C 0.3982(3) 1.3122(7) 0.7144(3) 0.1102 1.0000 Uani D .
C55 C 0.3780(3) 1.3113(6) 0.6682(3) 0.1262 1.0000 Uani D .
C56 C 0.3591(3) 1.1970(5) 0.6449(2) 0.1106 1.0000 Uani D .
C61 C 0.28432(19) 0.9361(4) 0.59648(16) 0.0611 1.0000 Uani D U
C62 C 0.2515(3) 1.0405(6) 0.5846(3) 0.1300 1.0000 Uani D U
C63 C 0.2054(4) 1.0365(8) 0.5490(3) 0.1559 1.0000 Uani D U
C64 C 0.1885(3) 0.9288(7) 0.5252(3) 0.1196 1.0000 Uani D U
C65 C 0.2157(3) 0.8218(7) 0.5413(2) 0.1159 1.0000 Uani D U
C66 C 0.2625(3) 0.8287(6) 0.5753(3) 0.1115 1.0000 Uani D U
H61 H 0.5045 0.9643 0.7204 0.0714 0.5000 Uiso . .
H121 H 0.6186 0.8289 0.6771 0.0828 1.0000 Uiso . .
H131 H 0.6857 0.9871 0.6967 0.1021 1.0000 Uiso . .
H141 H 0.6882 1.1602 0.6485 0.1025 1.0000 Uiso . .
H151 H 0.6188 1.1780 0.5829 0.0840 1.0000 Uiso . .
H161 H 0.5503 1.0259 0.5633 0.0728 1.0000 Uiso . .
H221 H 0.4897 0.5942 0.6636 0.0927 1.0000 Uiso . .
H231 H 0.5271 0.3983 0.6898 0.1093 1.0000 Uiso . .
H241 H 0.6116 0.3290 0.6754 0.1044 1.0000 Uiso . .
H251 H 0.6585 0.4508 0.6319 0.1021 1.0000 Uiso . .
H261 H 0.6229 0.6449 0.6025 0.0857 1.0000 Uiso . .
H321 H 0.4436 0.6623 0.5302 0.0738 1.0000 Uiso . .
H331 H 0.4429 0.5947 0.4571 0.0848 1.0000 Uiso . .
H341 H 0.5166 0.6443 0.4215 0.0942 1.0000 Uiso . .
H351 H 0.5945 0.7530 0.4617 0.0977 1.0000 Uiso . .
H361 H 0.5955 0.8246 0.5355 0.0808 1.0000 Uiso . .
H421 H 0.3781 0.6931 0.6976 0.0938 1.0000 Uiso . .
H431 H 0.3395 0.5895 0.7529 0.1099 1.0000 Uiso . .
H441 H 0.2578 0.6620 0.7725 0.0999 1.0000 Uiso . .
H451 H 0.2178 0.8472 0.7419 0.0952 1.0000 Uiso . .
H461 H 0.2552 0.9528 0.6873 0.0810 1.0000 Uiso . .
H521 H 0.3851 1.0171 0.7345 0.1081 1.0000 Uiso . .
H531 H 0.4178 1.2043 0.7693 0.1354 1.0000 Uiso . .
H541 H 0.4094 1.3883 0.7297 0.1321 1.0000 Uiso . .
H551 H 0.3762 1.3872 0.6520 0.1520 1.0000 Uiso . .
H561 H 0.3462 1.1968 0.6129 0.1326 1.0000 Uiso . .
H621 H 0.2614 1.1167 0.6008 0.1637 1.0000 Uiso . .
H631 H 0.1861 1.1115 0.5399 0.2099 1.0000 Uiso . .
H641 H 0.1584 0.9280 0.4996 0.1449 1.0000 Uiso . .
H651 H 0.2022 0.7442 0.5291 0.1403 1.0000 Uiso . .
H661 H 0.2813 0.7539 0.5848 0.1369 1.0000 Uiso . .
H51 H 0.4592 0.7351 0.6967 0.0492 0.5000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.045
0 1 0 0.090
0 -1 0 0.110
0 0 1 0.050
0 0 -1 0.070
0 -1 -4 0.078
0 -1 5 0.059
-9 -1 0 0.091
-5 1 0 0.085
-3 0 2 0.077
1 0 -2 0.059
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Ru1 . P1 C11 111.70(15) yes
Ru1 . P1 C21 118.28(16) yes
C11 . P1 C21 104.3(2) yes
Ru1 . P1 C31 115.84(14) yes
C11 . P1 C31 104.7(2) yes
C21 . P1 C31 100.4(2) yes
Ru1 . P2 C41 120.31(16) yes
Ru1 . P2 C51 108.89(14) yes
C41 . P2 C51 102.5(2) yes
Ru1 . P2 C61 114.54(15) yes
C41 . P2 C61 100.7(2) yes
C51 . P2 C61 108.8(2) yes
Cl1 . Ru1 P2 88.17(5) yes
Cl1 . Ru1 P1 91.19(5) yes
P2 . Ru1 P1 174.41(4) yes
Cl1 . Ru1 C1 88.16(14) yes
P2 . Ru1 C1 92.40(14) yes
P1 . Ru1 C1 93.13(14) yes
Cl1 . Ru1 C2 178.06(13) yes
P2 . Ru1 C2 90.91(14) yes
P1 . Ru1 C2 89.55(14) yes
C1 . Ru1 C2 93.59(19) yes
Cl1 . Ru1 C5 91.4(4) yes
P2 . Ru1 C5 83.2(9) yes
P1 . Ru1 C5 91.2(9) yes
C1 . Ru1 C5 175.6(9) yes
C2 . Ru1 C5 86.8(4) yes
Cl1 . Ru1 C3 97.6(5) yes
P2 . Ru1 C3 89.9(10) yes
P1 . Ru1 C3 84.7(10) yes
C1 . Ru1 C3 173.8(7) yes
C2 . Ru1 C3 80.6(6) yes
C5 . Ru1 C3 9.0(18) yes
Ru1 . C1 O1 177.9(4) yes
O2 . C2 Ru1 177.5(4) yes
Ru1 . C5 C6 137.4(12) yes
Ru1 . C5 H51 111.8 no
C6 . C5 H51 109.2 no
Ru1 . C5 C3 74(6) yes
C6 . C5 C3 73(6) yes
H51 . C5 C3 126.0 no
C6 6_656 C4 C3 160(2) yes
Ru1 . C3 C4 165(3) yes
Ru1 . C3 C5 97(8) yes
C4 . C3 C5 73(5) yes
C4 6_656 C6 C5 131.3(17) yes
C4 6_656 C6 H61 114.2 no
C5 . C6 H61 114.5 no
P1 . C11 C12 122.0(4) yes
P1 . C11 C16 119.9(3) yes
C12 . C11 C16 117.8(4) yes
C11 . C12 C13 120.6(5) yes
C11 . C12 H121 119.8 no
C13 . C12 H121 119.7 no
C12 . C13 C14 120.7(5) yes
C12 . C13 H131 119.2 no
C14 . C13 H131 120.1 no
C13 . C14 C15 119.4(5) yes
C13 . C14 H141 120.2 no
C15 . C14 H141 120.4 no
C14 . C15 C16 120.3(5) yes
C14 . C15 H151 119.6 no
C16 . C15 H151 120.1 no
C11 . C16 C15 121.1(4) yes
C11 . C16 H161 120.1 no
C15 . C16 H161 118.8 no
P1 . C21 C22 121.9(4) yes
P1 . C21 C26 119.2(4) yes
C22 . C21 C26 118.6(4) yes
C21 . C22 C23 119.9(5) yes
C21 . C22 H221 120.7 no
C23 . C22 H221 119.4 no
C22 . C23 C24 121.2(6) yes
C22 . C23 H231 119.2 no
C24 . C23 H231 119.6 no
C23 . C24 C25 119.4(5) yes
C23 . C24 H241 120.4 no
C25 . C24 H241 120.1 no
C24 . C25 C26 121.4(6) yes
C24 . C25 H251 120.0 no
C26 . C25 H251 118.7 no
C25 . C26 C21 119.5(5) yes
C25 . C26 H261 120.3 no
C21 . C26 H261 120.2 no
P1 . C31 C32 118.0(3) yes
P1 . C31 C36 123.1(3) yes
C32 . C31 C36 118.7(4) yes
C31 . C32 C33 120.4(5) yes
C31 . C32 H321 120.9 no
C33 . C32 H321 118.7 no
C32 . C33 C34 120.3(5) yes
C32 . C33 H331 119.4 no
C34 . C33 H331 120.3 no
C33 . C34 C35 120.0(5) yes
C33 . C34 H341 119.8 no
C35 . C34 H341 120.2 no
C34 . C35 C36 120.2(5) yes
C34 . C35 H351 120.1 no
C36 . C35 H351 119.7 no
C35 . C36 C31 120.3(5) yes
C35 . C36 H361 120.3 no
C31 . C36 H361 119.4 no
P2 . C41 C42 124.0(4) yes
P2 . C41 C46 117.9(4) yes
C42 . C41 C46 118.1(5) yes
C41 . C42 C43 119.9(6) yes
C41 . C42 H421 120.5 no
C43 . C42 H421 119.6 no
C42 . C43 C44 120.6(6) yes
C42 . C43 H431 119.3 no
C44 . C43 H431 120.1 no
C43 . C44 C45 120.3(5) yes
C43 . C44 H441 120.5 no
C45 . C44 H441 119.3 no
C44 . C45 C46 119.8(6) yes
C44 . C45 H451 120.0 no
C46 . C45 H451 120.2 no
C41 . C46 C45 121.2(5) yes
C41 . C46 H461 119.7 no
C45 . C46 H461 119.1 no
P2 . C51 C52 119.3(4) yes
P2 . C51 C56 122.6(4) yes
C52 . C51 C56 116.7(5) yes
C51 . C52 C53 122.5(6) yes
C51 . C52 H521 119.0 no
C53 . C52 H521 118.5 no
C52 . C53 C54 121.3(7) yes
C52 . C53 H531 120.3 no
C54 . C53 H531 118.4 no
C53 . C54 C55 119.4(7) yes
C53 . C54 H541 120.1 no
C55 . C54 H541 120.5 no
C54 . C55 C56 120.9(7) yes
C54 . C55 H551 119.2 no
C56 . C55 H551 120.0 no
C55 . C56 C51 119.2(6) yes
C55 . C56 H561 120.3 no
C51 . C56 H561 120.5 no
P2 . C61 C62 125.7(4) yes
P2 . C61 C66 119.7(4) yes
C62 . C61 C66 114.0(5) yes
C61 . C62 C63 120.8(6) yes
C61 . C62 H621 118.9 no
C63 . C62 H621 120.2 no
C62 . C63 C64 122.7(7) yes
C62 . C63 H631 118.6 no
C64 . C63 H631 118.6 no
C63 . C64 C65 116.3(6) yes
C63 . C64 H641 122.2 no
C65 . C64 H641 121.5 no
C64 . C65 C66 119.6(6) yes
C64 . C65 H651 119.5 no
C66 . C65 H651 120.9 no
C65 . C66 C61 125.5(6) yes
C65 . C66 H661 117.8 no
C61 . C66 H661 116.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 Ru1 . 2.4687(13) yes
O1 C1 . 1.125(5) yes
O2 C2 . 1.138(5) yes
P1 Ru1 . 2.3919(12) yes
P1 C11 . 1.819(4) yes
P1 C21 . 1.828(4) yes
P1 C31 . 1.838(4) yes
P2 Ru1 . 2.3939(13) yes
P2 C41 . 1.831(5) yes
P2 C51 . 1.824(5) yes
P2 C61 . 1.827(4) yes
Ru1 C1 . 1.949(5) yes
Ru1 C2 . 1.854(5) yes
Ru1 C5 . 2.127(16) yes
Ru1 C3 . 2.06(2) yes
C5 C6 . 1.32(2) yes
C5 H51 . 0.947 no
C5 C3 . 0.33(6) yes
C4 C6 6_656 1.505(15) yes
C4 C3 . 1.13(2) yes
C6 H61 . 0.935 no
C11 C12 . 1.377(6) yes
C11 C16 . 1.399(6) yes
C12 C13 . 1.377(7) yes
C12 H121 . 0.934 no
C13 C14 . 1.376(8) yes
C13 H131 . 0.930 no
C14 C15 . 1.365(8) yes
C14 H141 . 0.938 no
C15 C16 . 1.369(7) yes
C15 H151 . 0.912 no
C16 H161 . 0.924 no
C21 C22 . 1.388(7) yes
C21 C26 . 1.375(7) yes
C22 C23 . 1.390(8) yes
C22 H221 . 0.941 no
C23 C24 . 1.343(9) yes
C23 H231 . 0.926 no
C24 C25 . 1.350(9) yes
C24 H241 . 0.921 no
C25 C26 . 1.399(8) yes
C25 H251 . 0.909 no
C26 H261 . 0.922 no
C31 C32 . 1.380(6) yes
C31 C36 . 1.384(7) yes
C32 C33 . 1.385(7) yes
C32 H321 . 0.920 no
C33 C34 . 1.367(8) yes
C33 H331 . 0.919 no
C34 C35 . 1.363(8) yes
C34 H341 . 0.933 no
C35 C36 . 1.391(7) yes
C35 H351 . 0.920 no
C36 H361 . 0.916 no
C41 C42 . 1.367(7) yes
C41 C46 . 1.384(7) yes
C42 C43 . 1.405(8) yes
C42 H421 . 0.925 no
C43 C44 . 1.347(9) yes
C43 H431 . 0.916 no
C44 C45 . 1.349(9) yes
C44 H441 . 0.929 no
C45 C46 . 1.383(7) yes
C45 H451 . 0.921 no
C46 H461 . 0.911 no
C51 C52 . 1.379(5) yes
C51 C56 . 1.390(5) yes
C52 C53 . 1.352(5) yes
C52 H521 . 0.940 no
C53 C54 . 1.327(6) yes
C53 H531 . 0.938 no
C54 C55 . 1.357(6) yes
C54 H541 . 0.928 no
C55 C56 . 1.407(6) yes
C55 H551 . 0.923 no
C56 H561 . 0.936 no
C61 C62 . 1.347(3) yes
C61 C66 . 1.339(3) yes
C62 C63 . 1.361(3) yes
C62 H621 . 0.934 no
C63 C64 . 1.346(3) yes
C63 H631 . 0.921 no
C64 C65 . 1.331(3) yes
C64 H641 . 0.932 no
C65 C66 . 1.343(3) yes
C65 H651 . 0.920 no
C66 H661 . 0.917 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C42 H421 C5 125.1(6) 0.925 2.477 3.102(10) yes
C62 H621 C56 130.00 0.934 2.570 3.253(10) yes
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 0.750 0.250 0.000 191 21 ' '
2 0.250 0.250 0.500 191 21 ' '
3 0.750 -0.250 0.500 191 21 ' '
4 0.250 -0.250 1.000 191 21 ' '
5 0.000 0.059 0.750 13 0 ' '
6 0.500 0.440 0.250 13 0 ' '
7 0.500 0.559 0.750 13 0 ' '
8 1.000 0.940 0.250 13 0 ' '
