#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:30:44 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716297.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_7716297
loop_
_publ_author_name
'Gourkhede, Rani'
'Kaur, Bhupinder'
'Kote, Basvaraj S.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Arene displacement, C-H activation and acetonitrile insertion reactions
 enabled by coordination of a functionalized iminophosphorane to a
 RuII-p-cymene scaffold.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10693
_journal_page_last               10703
_journal_paper_doi               10.1039/d4dt00940a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C58 H48 Cl N O P2 Ru, 0.718(C H2 Cl2), 0.5[CH2Cl2]'
_chemical_formula_sum            'C59.218 H50.435 Cl3.435 N O P2 Ru'
_chemical_formula_weight         1076.909
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-05-21
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.15 svn.r971b711c for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.198(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4145(8)
_cell_length_b                   15.8158(8)
_cell_length_c                   23.9074(13)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.394
_cell_measurement_theta_min      2.245
_cell_volume                     5327.3(5)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1364
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            123416
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9993
_diffrn_reflns_theta_full        24.9991
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block
_exptl_crystal_F_000             2211.265
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.9715
_refine_diff_density_min         -0.5962
_refine_diff_density_rms         0.0980
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.0752
_refine_ls_extinction_coef       0.00044(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    97
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0877
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²+7.0268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -12
_reflns_number_gt                6661
_reflns_number_total             9368
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00940a2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 7716295--7716298.cif.'
_cod_original_formula_sum        'C59.218 H50.435 Cl3.435 N1 O1 P2 Ru1'
_cod_database_code               7716297
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C59)=Sof(H59a)=Sof(H59b)=Sof(Cl3)=Sof(Cl2)=Sof(H59a)=Sof(H59b)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C21(H21)
3.b Secondary CH2 refined with riding coordinates:
 C46(H46a,H46b), C59(H59a,H59b)
3.c Me refined with riding coordinates:
 C7(H7b,H7a,H7c)
3.d Aromatic/amide H refined with riding coordinates:
 C36(H36), C37(H37), C38(H38), C39(H39), C33(H33), C32(H32), C31(H31),
 C30(H30), C29(H29), C5(H5), C3(H3), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C27(H27), C26(H26), C25(H25), C24(H24), C23(H23), C58(H58), C57(H57),
  C56(H56), C55(H55), C54(H54), C48(H48), C49(H49), C50(H50), C51(H51),
 C52(H52), C20(H20), C19(H19), C18(H18), C17(H17), C16(H16), C10(H10), C11(H11),
  C12(H12), C13(H13), C14(H14)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.59420(3) 0.16727(2) 0.514392(15) 0.04409(13) Uani 1.000000 . .
P1 P 0.56651(8) 0.30969(6) 0.60310(4) 0.0403(3) Uani 1.000000 . .
Cl1 Cl 0.59422(9) 0.07712(7) 0.59734(5) 0.0582(3) Uani 1.000000 . .
P2 P 0.47012(9) 0.27386(7) 0.71069(5) 0.0503(3) Uani 1.000000 . .
N1 N 0.6443(2) 0.2693(2) 0.57165(13) 0.0399(8) Uani 1.000000 . .
O1 O 0.4459(3) 0.3626(2) 0.72114(16) 0.0715(10) Uani 1.000000 . .
Cl3 Cl 0.7850(2) 0.1092(2) 0.31641(18) 0.1548(17) Uani 0.730(5) . P
C8 C 0.8010(3) 0.2494(2) 0.67568(17) 0.0422(10) Uani 1.000000 . .
C1 C 0.7376(3) 0.3028(2) 0.57397(17) 0.0404(9) Uani 1.000000 . .
C40 C 0.5813(3) 0.4225(2) 0.61231(17) 0.0438(10) Uani 1.000000 . .
C34 C 0.4565(3) 0.2811(3) 0.55787(17) 0.0445(10) Uani 1.000000 . .
C35 C 0.4625(3) 0.2125(3) 0.52130(17) 0.0461(10) Uani 1.000000 . .
C2 C 0.7581(3) 0.3360(2) 0.52261(17) 0.0443(10) Uani 1.000000 . .
C28 C 0.6623(3) 0.2311(3) 0.45690(17) 0.0462(10) Uani 1.000000 . .
C21 C 0.6858(3) 0.3247(3) 0.46622(17) 0.0442(10) Uani 1.000000 . .
C6 C 0.8108(3) 0.2987(3) 0.62266(17) 0.0444(10) Uani 1.000000 . .
C22 C 0.7147(3) 0.3644(3) 0.41472(18) 0.0470(10) Uani 1.000000 . .
C39 C 0.3714(3) 0.3193(3) 0.56223(19) 0.0523(11) Uani 1.000000 . .
C15 C 0.8774(3) 0.1814(3) 0.68956(19) 0.0482(11) Uani 1.000000 . .
C9 C 0.7979(3) 0.3029(3) 0.72847(18) 0.0460(10) Uani 1.000000 . .
C5 C 0.8980(3) 0.3358(3) 0.6209(2) 0.0550(11) Uani 1.000000 . .
Cl2 Cl 0.5900(3) 0.0908(3) 0.2654(2) 0.206(2) Uani 0.730(5) . P
C46 C 0.5658(3) 0.2626(3) 0.67224(17) 0.0464(10) Uani 1.000000 . .
C29 C 0.7285(3) 0.1653(3) 0.48082(19) 0.0521(11) Uani 1.000000 . .
C3 C 0.8462(3) 0.3734(3) 0.5242(2) 0.0547(11) Uani 1.000000 . .
C53 C 0.5190(3) 0.2184(3) 0.7768(2) 0.0590(12) Uani 1.000000 . .
C33 C 0.5704(3) 0.2073(3) 0.42745(18) 0.0537(11) Uani 1.000000 . .
C45 C 0.5862(4) 0.4693(3) 0.56416(19) 0.0586(12) Uani 1.000000 . .
C14 C 0.7798(3) 0.2639(3) 0.77689(19) 0.0558(12) Uani 1.000000 . .
C4 C 0.9161(3) 0.3760(3) 0.5732(2) 0.0569(12) Uani 1.000000 . .
C30 C 0.6979(4) 0.0831(3) 0.4820(2) 0.0621(13) Uani 1.000000 . .
C41 C 0.5917(3) 0.4621(3) 0.6646(2) 0.0580(12) Uani 1.000000 . .
C38 C 0.2871(4) 0.2889(4) 0.5298(2) 0.0701(14) Uani 1.000000 . .
C32 C 0.5420(4) 0.1218(3) 0.4272(2) 0.0598(13) Uani 1.000000 . .
C16 C 0.9636(3) 0.1946(3) 0.7273(2) 0.0623(13) Uani 1.000000 . .
C36 C 0.3751(3) 0.1819(3) 0.4907(2) 0.0616(13) Uani 1.000000 . .
C42 C 0.6090(4) 0.5489(3) 0.6682(2) 0.0667(14) Uani 1.000000 . .
C47 C 0.3676(3) 0.2148(3) 0.6771(2) 0.0587(12) Uani 1.000000 . .
C23 C 0.7787(4) 0.3268(3) 0.3868(2) 0.0642(13) Uani 1.000000 . .
C31 C 0.6023(4) 0.0613(3) 0.4563(2) 0.0647(14) Uani 1.000000 . .
C20 C 0.8613(4) 0.1029(3) 0.6638(2) 0.0658(13) Uani 1.000000 . .
C27 C 0.6765(4) 0.4408(3) 0.3940(2) 0.0603(12) Uani 1.000000 . .
C43 C 0.6146(4) 0.5943(3) 0.6205(2) 0.0668(14) Uani 1.000000 . .
C13 C 0.7735(4) 0.3092(4) 0.8252(2) 0.0702(15) Uani 1.000000 . .
C44 C 0.6029(4) 0.5556(3) 0.5691(2) 0.0738(15) Uani 1.000000 . .
C25 C 0.7677(4) 0.4409(4) 0.3217(2) 0.0760(16) Uani 1.000000 . .
C37 C 0.2905(4) 0.2195(4) 0.4948(2) 0.0725(15) Uani 1.000000 . .
C17 C 1.0312(4) 0.1315(4) 0.7389(3) 0.0798(17) Uani 1.000000 . .
C24 C 0.8048(4) 0.3648(4) 0.3406(2) 0.0772(16) Uani 1.000000 . .
C26 C 0.7030(4) 0.4801(4) 0.3478(2) 0.0785(16) Uani 1.000000 . .
C10 C 0.8092(4) 0.3898(3) 0.7303(2) 0.0649(13) Uani 1.000000 . .
C11 C 0.8053(4) 0.4347(3) 0.7795(3) 0.0785(16) Uani 1.000000 . .
C12 C 0.7880(4) 0.3949(4) 0.8264(2) 0.0749(15) Uani 1.000000 . .
C52 C 0.2799(4) 0.2479(4) 0.6817(2) 0.0783(16) Uani 1.000000 . .
C48 C 0.3704(4) 0.1392(4) 0.6501(3) 0.0822(17) Uani 1.000000 . .
C7 C 1.0125(4) 0.4163(4) 0.5737(3) 0.0893(19) Uani 1.000000 . .
C18 C 1.0139(5) 0.0544(4) 0.7138(3) 0.0874(19) Uani 1.000000 . .
C54 C 0.5486(5) 0.1363(4) 0.7786(3) 0.097(2) Uani 1.000000 . .
C19 C 0.9298(5) 0.0400(4) 0.6765(3) 0.0873(18) Uani 1.000000 . .
C58 C 0.5257(4) 0.2613(4) 0.8275(2) 0.0829(17) Uani 1.000000 . .
C51 C 0.1977(5) 0.2027(6) 0.6616(3) 0.108(2) Uani 1.000000 . .
C57 C 0.5619(6) 0.2212(6) 0.8793(3) 0.119(3) Uani 1.000000 . .
C56 C 0.5916(6) 0.1409(7) 0.8792(4) 0.125(3) Uani 1.000000 . .
C49 C 0.2864(6) 0.0958(5) 0.6295(3) 0.112(2) Uani 1.000000 . .
C50 C 0.2023(6) 0.1265(6) 0.6366(3) 0.122(3) Uani 1.000000 . .
C55 C 0.5847(6) 0.0964(6) 0.8299(4) 0.133(3) Uani 1.000000 . .
C59 C 0.6728(7) 0.1405(8) 0.3043(5) 0.130(4) Uani 0.730(5) . P
H36 H 0.3742(3) 0.1351(3) 0.4670(2) 0.0739(15) Uiso 1.000000 R .
H37 H 0.2341(4) 0.1977(4) 0.4735(2) 0.0870(18) Uiso 1.000000 R .
H38 H 0.2296(4) 0.3143(4) 0.5314(2) 0.0841(17) Uiso 1.000000 R .
H39 H 0.3712(3) 0.3649(3) 0.58676(19) 0.0628(13) Uiso 1.000000 R .
H33 H 0.5288(3) 0.2478(3) 0.40828(18) 0.0644(14) Uiso 1.000000 R .
H32 H 0.4819(4) 0.1062(3) 0.4072(2) 0.0718(15) Uiso 1.000000 R .
H31 H 0.5807(4) 0.0063(3) 0.4592(2) 0.0776(16) Uiso 1.000000 R .
H30 H 0.7396(4) 0.0416(3) 0.4996(2) 0.0745(16) Uiso 1.000000 R .
H29 H 0.7919(3) 0.1786(3) 0.49541(19) 0.0626(13) Uiso 1.000000 R .
H5 H 0.9463(3) 0.3333(3) 0.6536(2) 0.0660(14) Uiso 1.000000 R .
H3 H 0.8582(3) 0.3974(3) 0.4909(2) 0.0657(14) Uiso 1.000000 R .
H41 H 0.5873(3) 0.4312(3) 0.6970(2) 0.0696(15) Uiso 1.000000 R .
H42 H 0.6168(4) 0.5761(3) 0.7034(2) 0.0801(17) Uiso 1.000000 R .
H43 H 0.6265(4) 0.6521(3) 0.6234(2) 0.0802(17) Uiso 1.000000 R .
H44 H 0.6061(4) 0.5871(3) 0.5367(2) 0.0885(18) Uiso 1.000000 R .
H45 H 0.5784(4) 0.4431(3) 0.52866(19) 0.0703(15) Uiso 1.000000 R .
H27 H 0.6319(4) 0.4667(3) 0.4113(2) 0.0723(15) Uiso 1.000000 R .
H26 H 0.6773(4) 0.5321(4) 0.3348(2) 0.0942(19) Uiso 1.000000 R .
H25 H 0.7862(4) 0.4668(4) 0.2909(2) 0.0912(19) Uiso 1.000000 R .
H24 H 0.8478(4) 0.3383(4) 0.3224(2) 0.0927(19) Uiso 1.000000 R .
H23 H 0.8048(4) 0.2747(3) 0.3995(2) 0.0770(16) Uiso 1.000000 R .
H58 H 0.5059(4) 0.3173(4) 0.8272(2) 0.099(2) Uiso 1.000000 R .
H57 H 0.5655(6) 0.2499(6) 0.9136(3) 0.143(3) Uiso 1.000000 R .
H56 H 0.6177(6) 0.1150(7) 0.9139(4) 0.150(4) Uiso 1.000000 R .
H55 H 0.6038(6) 0.0402(6) 0.8307(4) 0.160(4) Uiso 1.000000 R .
H54 H 0.5445(5) 0.1067(4) 0.7445(3) 0.116(3) Uiso 1.000000 R .
H48 H 0.4280(4) 0.1169(4) 0.6455(3) 0.099(2) Uiso 1.000000 R .
H49 H 0.2881(6) 0.0448(5) 0.6105(3) 0.135(3) Uiso 1.000000 R .
H50 H 0.1472(6) 0.0951(6) 0.6243(3) 0.147(3) Uiso 1.000000 R .
H51 H 0.1394(5) 0.2246(6) 0.6652(3) 0.130(3) Uiso 1.000000 R .
H52 H 0.2768(4) 0.3006(4) 0.6984(2) 0.094(2) Uiso 1.000000 R .
H20 H 0.8046(4) 0.0923(3) 0.6379(2) 0.0789(16) Uiso 1.000000 R .
H19 H 0.9182(5) -0.0127(4) 0.6593(3) 0.105(2) Uiso 1.000000 R .
H18 H 1.0591(5) 0.0118(4) 0.7220(3) 0.105(2) Uiso 1.000000 R .
H17 H 1.0887(4) 0.1419(4) 0.7641(3) 0.096(2) Uiso 1.000000 R .
H16 H 0.9761(3) 0.2469(3) 0.7450(2) 0.0748(16) Uiso 1.000000 R .
H10 H 0.8195(4) 0.4183(3) 0.6982(2) 0.0779(16) Uiso 1.000000 R .
H11 H 0.8147(4) 0.4929(3) 0.7803(3) 0.0942(19) Uiso 1.000000 R .
H12 H 0.7859(4) 0.4257(4) 0.8593(2) 0.0899(18) Uiso 1.000000 R .
H13 H 0.7596(4) 0.2817(4) 0.8569(2) 0.0842(17) Uiso 1.000000 R .
H14 H 0.7717(3) 0.2056(3) 0.77681(19) 0.0669(14) Uiso 1.000000 R .
H8 H 0.7401(3) 0.2197(2) 0.66586(17) 0.0506(11) Uiso 1.000000 R .
H21 H 0.6274(3) 0.3530(3) 0.47074(17) 0.0530(12) Uiso 1.000000 R .
H46a H 0.5741(3) 0.2023(3) 0.66774(17) 0.0556(12) Uiso 1.000000 R .
H46b H 0.6228(3) 0.2825(3) 0.69802(17) 0.0556(12) Uiso 1.000000 R .
H7a H 1.0426(4) 0.3873(4) 0.5470(3) 0.134(3) Uiso 1.000000 R .
H7b H 1.0517(4) 0.4121(4) 0.6114(3) 0.134(3) Uiso 1.000000 R .
H7c H 1.0039(4) 0.4747(4) 0.5631(3) 0.134(3) Uiso 1.000000 R .
H59a H 0.6713(7) 0.1972(8) 0.2887(5) 0.156(5) Uiso 0.730(5) R P
H59b H 0.6564(7) 0.1457(8) 0.3415(5) 0.156(5) Uiso 0.730(5) R P
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14840 0.15850 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00610 0.00330 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ru -1.25940 0.83630 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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 Cl1 88.79(9) . . y
C35 Ru1 Cl1 88.83(12) . . y
C35 Ru1 N1 83.09(14) . . y
C28 Ru1 Cl1 152.75(12) . . y
C28 Ru1 N1 85.13(14) . . y
C28 Ru1 C35 116.64(16) . . y
C29 Ru1 Cl1 115.44(12) . . y
C29 Ru1 N1 92.23(14) . . y
C29 Ru1 C35 155.25(16) . . y
C29 Ru1 C28 38.62(16) . . y
C33 Ru1 Cl1 159.74(13) . . y
C33 Ru1 N1 111.28(15) . . y
C33 Ru1 C35 90.81(17) . . y
C33 Ru1 C28 38.95(16) . . y
C33 Ru1 C29 68.20(17) . . y
C30 Ru1 Cl1 92.76(13) . . y
C30 Ru1 N1 120.38(16) . . y
C30 Ru1 C35 156.49(18) . . y
C30 Ru1 C28 68.00(17) . . y
C30 Ru1 C29 35.55(16) . . y
C30 Ru1 C33 79.73(18) . . y
C32 Ru1 Cl1 121.61(14) . . y
C32 Ru1 N1 149.37(16) . . y
C32 Ru1 C35 93.04(18) . . y
C32 Ru1 C28 69.45(17) . . y
C32 Ru1 C29 78.67(17) . . y
C32 Ru1 C33 38.19(17) . . y
C32 Ru1 C30 66.27(19) . . y
C31 Ru1 Cl1 94.40(15) . . y
C31 Ru1 N1 157.56(16) . . y
C31 Ru1 C35 119.13(18) . . y
C31 Ru1 C28 81.91(17) . . y
C31 Ru1 C29 66.35(17) . . y
C31 Ru1 C33 68.22(19) . . y
C31 Ru1 C30 37.36(18) . . y
C31 Ru1 C32 36.72(18) . . y
C40 P1 N1 111.91(18) . . ?
C34 P1 N1 103.58(18) . . ?
C34 P1 C40 113.1(2) . . ?
C46 P1 N1 113.68(18) . . ?
C46 P1 C40 108.54(19) . . ?
C46 P1 C34 105.86(19) . . ?
C46 P2 O1 114.16(19) . . ?
C53 P2 O1 111.9(2) . . ?
C53 P2 C46 101.3(2) . . ?
C47 P2 O1 111.6(2) . . ?
C47 P2 C46 111.4(2) . . ?
C47 P2 C53 105.7(2) . . ?
P1 N1 Ru1 115.08(17) . . ?
C1 N1 Ru1 119.3(2) . . ?
C1 N1 P1 125.1(3) . . ?
C15 C8 C6 110.7(3) . . ?
C9 C8 C6 115.4(3) . . ?
C9 C8 C15 110.9(3) . . ?
C2 C1 N1 117.8(4) . . ?
C6 C1 N1 123.4(3) . . ?
C6 C1 C2 118.6(4) . . ?
C45 C40 P1 117.0(3) . . ?
C41 C40 P1 123.2(3) . . ?
C41 C40 C45 119.8(4) . . ?
C35 C34 P1 114.2(3) . . ?
C39 C34 P1 122.1(3) . . ?
C39 C34 C35 123.5(4) . . ?
C34 C35 Ru1 119.6(3) . . ?
C36 C35 Ru1 125.3(3) . . ?
C36 C35 C34 115.1(4) . . ?
C21 C2 C1 119.3(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C21 121.4(4) . . ?
C21 C28 Ru1 119.3(3) . . ?
C29 C28 Ru1 75.9(2) . . ?
C29 C28 C21 122.2(4) . . ?
C33 C28 Ru1 71.4(2) . . ?
C33 C28 C21 119.2(4) . . ?
C33 C28 C29 118.4(4) . . ?
C28 C21 C2 109.4(3) . . ?
C22 C21 C2 114.4(3) . . ?
C22 C21 C28 112.0(3) . . ?
C1 C6 C8 122.1(4) . . ?
C5 C6 C8 118.9(4) . . ?
C5 C6 C1 118.8(4) . . ?
C23 C22 C21 122.7(4) . . ?
C27 C22 C21 119.9(4) . . ?
C27 C22 C23 117.5(4) . . ?
C38 C39 C34 119.5(5) . . ?
C16 C15 C8 122.8(4) . . ?
C20 C15 C8 119.4(4) . . ?
C20 C15 C16 117.9(4) . . ?
C14 C9 C8 119.2(4) . . ?
C10 C9 C8 123.6(4) . . ?
C10 C9 C14 117.2(4) . . ?
C4 C5 C6 123.2(4) . . ?
P2 C46 P1 124.8(2) . . ?
C28 C29 Ru1 65.4(2) . . ?
C30 C29 Ru1 72.6(3) . . ?
C30 C29 C28 120.0(4) . . ?
C4 C3 C2 122.3(4) . . ?
C54 C53 P2 123.2(4) . . ?
C58 C53 P2 118.2(4) . . ?
C58 C53 C54 118.6(5) . . ?
C28 C33 Ru1 69.7(2) . . ?
C32 C33 Ru1 72.9(3) . . ?
C32 C33 C28 119.9(4) . . ?
C44 C45 C40 119.7(4) . . ?
C13 C14 C9 121.8(5) . . ?
C3 C4 C5 117.3(4) . . ?
C7 C4 C5 121.1(4) . . ?
C7 C4 C3 121.4(4) . . ?
C29 C30 Ru1 71.9(3) . . ?
C31 C30 Ru1 69.0(3) . . ?
C31 C30 C29 120.4(5) . . ?
C42 C41 C40 119.2(4) . . ?
C37 C38 C39 118.4(5) . . ?
C33 C32 Ru1 68.9(2) . . ?
C31 C32 Ru1 72.1(3) . . ?
C31 C32 C33 120.8(5) . . ?
C17 C16 C15 121.3(5) . . ?
C37 C36 C35 121.6(5) . . ?
C43 C42 C41 120.4(5) . . ?
C52 C47 P2 116.5(4) . . ?
C48 C47 P2 124.5(4) . . ?
C48 C47 C52 119.0(5) . . ?
C24 C23 C22 121.5(5) . . ?
C30 C31 Ru1 73.6(3) . . ?
C32 C31 Ru1 71.1(3) . . ?
C32 C31 C30 119.8(5) . . ?
C19 C20 C15 120.0(5) . . ?
C26 C27 C22 121.5(5) . . ?
C44 C43 C42 120.3(4) . . ?
C12 C13 C14 119.6(5) . . ?
C43 C44 C45 120.6(5) . . ?
C26 C25 C24 120.4(5) . . ?
C36 C37 C38 121.9(5) . . ?
C18 C17 C16 120.2(6) . . ?
C25 C24 C23 120.0(5) . . ?
C25 C26 C27 119.1(5) . . ?
C11 C10 C9 120.8(5) . . ?
C12 C11 C10 120.8(5) . . ?
C11 C12 C13 119.7(5) . . ?
C51 C52 C47 120.3(6) . . ?
C49 C48 C47 119.4(6) . . ?
C19 C18 C17 119.6(5) . . ?
C55 C54 C53 121.3(7) . . ?
C18 C19 C20 121.1(6) . . ?
C57 C58 C53 120.2(7) . . ?
C50 C51 C52 119.8(7) . . ?
C56 C57 C58 119.4(7) . . ?
C55 C56 C57 121.8(7) . . ?
C50 C49 C48 121.2(7) . . ?
C49 C50 C51 120.3(7) . . ?
C56 C55 C54 118.7(8) . . ?
Cl2 C59 Cl3 123.3(8) . . ?
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 Cl1 2.4423(12) . y
Ru1 N1 2.141(3) . y
Ru1 C35 2.068(4) . y
Ru1 C28 2.108(4) . y
Ru1 C29 2.248(4) . y
Ru1 C33 2.130(4) . y
Ru1 C30 2.257(5) . y
Ru1 C32 2.183(5) . y
Ru1 C31 2.196(4) . y
P1 N1 1.608(3) . ?
P1 C40 1.805(4) . ?
P1 C34 1.778(4) . ?
P1 C46 1.815(4) . ?
P2 O1 1.481(3) . ?
P2 C46 1.820(4) . ?
P2 C53 1.815(5) . ?
P2 C47 1.789(5) . ?
N1 C1 1.436(5) . ?
Cl3 C59 1.657(10) . ?
C8 C6 1.519(5) . ?
C8 C15 1.526(6) . ?
C8 C9 1.528(6) . ?
C1 C2 1.423(6) . ?
C1 C6 1.398(6) . ?
C40 C45 1.383(6) . ?
C40 C41 1.377(6) . ?
C34 C35 1.408(6) . ?
C34 C39 1.391(6) . ?
C35 C36 1.402(6) . ?
C2 C21 1.531(6) . ?
C2 C3 1.394(6) . ?
C28 C21 1.524(6) . ?
C28 C29 1.446(6) . ?
C28 C33 1.413(6) . ?
C21 C22 1.517(6) . ?
C6 C5 1.396(6) . ?
C22 C23 1.381(6) . ?
C22 C27 1.377(6) . ?
C39 C38 1.382(7) . ?
C15 C16 1.388(6) . ?
C15 C20 1.383(6) . ?
C9 C14 1.384(6) . ?
C9 C10 1.383(6) . ?
C5 C4 1.379(6) . ?
Cl2 C59 1.562(11) . ?
C29 C30 1.375(6) . ?
C3 C4 1.375(6) . ?
C53 C54 1.365(7) . ?
C53 C58 1.373(7) . ?
C33 C32 1.412(7) . ?
C45 C44 1.386(6) . ?
C14 C13 1.379(6) . ?
C4 C7 1.526(7) . ?
C30 C31 1.427(7) . ?
C41 C42 1.396(6) . ?
C38 C37 1.386(7) . ?
C32 C31 1.379(7) . ?
C16 C17 1.381(7) . ?
C36 C37 1.379(7) . ?
C42 C43 1.364(7) . ?
C47 C52 1.392(7) . ?
C47 C48 1.364(7) . ?
C23 C24 1.379(7) . ?
C20 C19 1.390(7) . ?
C27 C26 1.388(7) . ?
C43 C44 1.352(7) . ?
C13 C12 1.372(7) . ?
C25 C24 1.354(8) . ?
C25 C26 1.376(8) . ?
C17 C18 1.359(8) . ?
C10 C11 1.385(7) . ?
C11 C12 1.354(8) . ?
C52 C51 1.381(8) . ?
C48 C49 1.388(8) . ?
C18 C19 1.363(9) . ?
C54 C55 1.381(9) . ?
C58 C57 1.390(9) . ?
C51 C50 1.353(10) . ?
C57 C56 1.340(11) . ?
C56 C55 1.358(11) . ?
C49 C50 1.349(10) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 250.9 42.7 '1 DCM'
2 0.174 0.451 0.517 9.9 0.0 ?
3 0.500 0.500 0.000 250.9 42.7 '1 DCM'
4 0.326 0.951 0.983 9.9 0.0 ?
5 0.674 0.049 0.017 9.9 0.0 ?
6 0.826 0.549 0.483 9.9 0.0 ?
