#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:06:02 +0200 (Wed 06 de Aug de 2025) $
#$Revision: 301598 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/90/7719093.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_7719093
loop_
_publ_author_name
'Sabharwal, Gazal'
'Dwivedi, Khilesh C.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Sterically hindered P,N-type amidophosphines
 {{(o-PPh₂)C₆H₄}C(O)NH(R)}:
 synthesis, transition metal chemistry, and catalytic activity in
 stereoselective Heck coupling of aryl chlorides.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11551
_journal_page_last               11562
_journal_paper_doi               10.1039/d5dt01353d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C62 H56 Cl N O P Ru, C H2 Cl2, F3.5 P0.5, F3 P0.5'
_chemical_formula_sum            'C63 H58 Cl3 F6.5 N O P2 Ru'
_chemical_formula_weight         1237.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.245(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9439(10)
_cell_length_b                   40.209(3)
_cell_length_c                   23.9601(19)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.22
_cell_volume                     12138.6(16)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            98892
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.019
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.8361.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             5076
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0376P)²+75.3092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7301
_reflns_number_total             10702
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01353d2.cif
_cod_data_source_block           Complex_9
_cod_depositor_comments
'Adding full bibliography for 7719085--7719094.cif.'
_cod_original_cell_volume        12138.5(16)
_cod_original_formula_sum        'C63 H58 Cl3 F6.50 N O P2 Ru'
_cod_database_code               7719093
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.950
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C60(H60), C39(H39), C26(H26)
1.b Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B)
1.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C56(H56), C55(H55), C59(H59), C13(H13), C12(H12), C11(H11),
 C10(H10), C9(H9), C3(H3), C4(H4), C5(H5), C6(H6), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45),
 C22(H22), C24(H24), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19)
1.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C53(H53A,H53B,H53C), C52(H52A,H52B,
 H52C)
;
_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_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.78124(3) 0.32903(2) 0.40425(2) 0.02832(12) Uani 1 1 d . . . . .
Cl1 Cl 0.68866(10) 0.29838(3) 0.46285(5) 0.0369(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8388(2) 0.18042(8) 0.21738(12) 0.1354(11) Uani 1 1 d . . . . .
Cl3 Cl 0.66752(19) 0.13339(6) 0.18984(11) 0.1066(8) Uani 1 1 d . . . . .
P1 P 0.90859(11) 0.34193(3) 0.48717(5) 0.0314(3) Uani 1 1 d . . . . .
P3 P 1.000000 0.42085(7) 0.250000 0.0650(7) Uani 1 2 d S T P . .
P2 P 0.500000 0.23031(5) 0.250000 0.0492(6) Uani 1 2 d S T P . .
O1 O 0.7125(3) 0.37173(7) 0.43144(13) 0.0307(7) Uani 1 1 d . . . . .
F6 F 1.0763(6) 0.42152(12) 0.2097(3) 0.158(3) Uani 1 1 d . . . . .
F7 F 1.000000 0.38144(19) 0.250000 0.129(3) Uani 1 2 d S T P . .
F2 F 0.5112(3) 0.23017(10) 0.31743(14) 0.0747(11) Uani 1 1 d . . . . .
F4 F 0.500000 0.19051(11) 0.250000 0.0720(16) Uani 1 2 d S T P . .
F1 F 0.500000 0.26976(10) 0.250000 0.0626(14) Uani 1 2 d S T P . .
F3 F 0.3734(3) 0.23020(8) 0.24010(15) 0.0638(10) Uani 1 1 d . . . . .
N1 N 0.6311(3) 0.40711(10) 0.47719(19) 0.0310(10) Uani 1 1 d . . . . .
C46 C 0.4208(4) 0.37198(12) 0.4837(2) 0.0345(12) Uani 1 1 d . . . . .
C14 C 0.9816(4) 0.38102(12) 0.4882(2) 0.0353(12) Uani 1 1 d . . . . .
C58 C 0.7384(4) 0.28864(13) 0.3414(2) 0.0396(13) Uani 1 1 d . . . . .
H58 H 0.704536 0.268062 0.345152 0.048 Uiso 1 1 calc R U . . .
C57 C 0.8497(4) 0.29019(12) 0.3580(2) 0.0381(13) Uani 1 1 d . . . . .
C60 C 0.9196(5) 0.26077(13) 0.3784(2) 0.0488(15) Uani 1 1 d . . . . .
H60 H 0.978721 0.268222 0.410616 0.059 Uiso 1 1 calc R U . . .
C61 C 0.9674(6) 0.24886(17) 0.3294(3) 0.081(2) Uani 1 1 d . . . . .
H61A H 0.910476 0.241746 0.297155 0.121 Uiso 1 1 calc R U . . .
H61B H 1.015262 0.230120 0.342439 0.121 Uiso 1 1 calc R U . . .
H61C H 1.007305 0.267075 0.317004 0.121 Uiso 1 1 calc R U . . .
C62 C 0.8606(6) 0.23253(15) 0.4003(3) 0.072(2) Uani 1 1 d . . . . .
H62A H 0.825728 0.241078 0.429577 0.109 Uiso 1 1 calc R U . . .
H62B H 0.911140 0.215071 0.416932 0.109 Uiso 1 1 calc R U . . .
H62C H 0.807105 0.223306 0.368317 0.109 Uiso 1 1 calc R U . . .
C56 C 0.8962(5) 0.32202(13) 0.3523(2) 0.0412(13) Uani 1 1 d . . . . .
H56 H 0.971000 0.324445 0.364095 0.049 Uiso 1 1 calc R U . . .
C55 C 0.8341(5) 0.34987(13) 0.3296(2) 0.0414(13) Uani 1 1 d . . . . .
H55 H 0.867619 0.370371 0.324932 0.050 Uiso 1 1 calc R U . . .
C54 C 0.7229(5) 0.34736(14) 0.3141(2) 0.0473(15) Uani 1 1 d . . . . .
C53 C 0.6575(6) 0.37770(17) 0.2950(3) 0.073(2) Uani 1 1 d . . . . .
H53A H 0.697973 0.397562 0.310392 0.110 Uiso 1 1 calc R U . . .
H53B H 0.592173 0.376684 0.309053 0.110 Uiso 1 1 calc R U . . .
H53C H 0.639441 0.378724 0.253004 0.110 Uiso 1 1 calc R U . . .
C59 C 0.6744(4) 0.31631(14) 0.3194(2) 0.0418(13) Uani 1 1 d . . . . .
H59 H 0.599440 0.314069 0.308220 0.050 Uiso 1 1 calc R U . . .
C8 C 1.0086(4) 0.31058(12) 0.5128(2) 0.0330(11) Uani 1 1 d . . . . .
C13 C 1.1159(4) 0.31599(13) 0.5146(2) 0.0412(13) Uani 1 1 d . . . . .
H13 H 1.138996 0.336984 0.503925 0.049 Uiso 1 1 calc R U . . .
C12 C 1.1885(5) 0.29050(15) 0.5320(3) 0.0538(16) Uani 1 1 d . . . . .
H12 H 1.261408 0.294092 0.532745 0.065 Uiso 1 1 calc R U . . .
C11 C 1.1560(5) 0.26010(15) 0.5480(3) 0.0520(15) Uani 1 1 d . . . . .
H11 H 1.206387 0.242911 0.560494 0.062 Uiso 1 1 calc R U . . .
C10 C 1.0495(5) 0.25468(14) 0.5460(2) 0.0471(14) Uani 1 1 d . . . . .
H10 H 1.027134 0.233701 0.557130 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9759(4) 0.27937(12) 0.5279(2) 0.0390(12) Uani 1 1 d . . . . .
H9 H 0.902816 0.275221 0.525723 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8420(4) 0.34883(12) 0.5455(2) 0.0353(12) Uani 1 1 d . . . . .
C2 C 0.7477(4) 0.36794(12) 0.5358(2) 0.0339(12) Uani 1 1 d . . . . .
C3 C 0.6981(5) 0.37275(14) 0.5811(2) 0.0438(14) Uani 1 1 d . . . . .
H3 H 0.633809 0.385079 0.574724 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7404(5) 0.35997(16) 0.6349(2) 0.0579(17) Uani 1 1 d . . . . .
H4 H 0.705648 0.363690 0.665212 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8326(5) 0.34190(16) 0.6445(2) 0.0580(17) Uani 1 1 d . . . . .
H5 H 0.861970 0.333170 0.681614 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8829(5) 0.33638(14) 0.6000(2) 0.0455(14) Uani 1 1 d . . . . .
H6 H 0.946724 0.323807 0.607084 0.055 Uiso 1 1 calc R U . . .
C1 C 0.6981(4) 0.38184(11) 0.4788(2) 0.0295(11) Uani 1 1 d . . . . .
C20 C 0.5646(4) 0.41985(12) 0.4251(2) 0.0312(11) Uani 1 1 d . . . . .
C21 C 0.4708(4) 0.40301(11) 0.4003(2) 0.0308(11) Uani 1 1 d . . . . .
C39 C 0.4477(4) 0.36951(11) 0.4248(2) 0.0307(11) Uani 1 1 d . . . . .
H39 H 0.515712 0.356720 0.431218 0.037 Uiso 1 1 calc R U . . .
C47 C 0.4512(4) 0.34621(13) 0.5229(2) 0.0434(13) Uani 1 1 d . . . . .
H47 H 0.490252 0.327980 0.513053 0.052 Uiso 1 1 calc R U . . .
C48 C 0.4255(5) 0.34672(15) 0.5757(3) 0.0537(16) Uani 1 1 d . . . . .
H48 H 0.446839 0.328982 0.602018 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3690(5) 0.37303(15) 0.5900(3) 0.0565(16) Uani 1 1 d . . . . .
H49 H 0.352034 0.373693 0.626489 0.068 Uiso 1 1 calc R U . . .
C50 C 0.3369(5) 0.39846(15) 0.5514(3) 0.0597(17) Uani 1 1 d . . . . .
H50 H 0.296314 0.416371 0.560968 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3639(5) 0.39794(14) 0.4985(2) 0.0509(15) Uani 1 1 d . . . . .
H51 H 0.342667 0.415764 0.472376 0.061 Uiso 1 1 calc R U . . .
C40 C 0.3655(4) 0.34815(12) 0.3847(2) 0.0329(11) Uani 1 1 d . . . . .
C41 C 0.2579(4) 0.35587(14) 0.3720(2) 0.0466(14) Uani 1 1 d . . . . .
H41 H 0.233062 0.374860 0.388561 0.056 Uiso 1 1 calc R U . . .
C42 C 0.1864(5) 0.33534(17) 0.3344(3) 0.0554(17) Uani 1 1 d . . . . .
H42 H 0.113005 0.340750 0.324815 0.066 Uiso 1 1 calc R U . . .
C43 C 0.2220(6) 0.30734(16) 0.3114(3) 0.0577(17) Uani 1 1 d . . . . .
H43 H 0.173227 0.293490 0.285990 0.069 Uiso 1 1 calc R U . . .
C44 C 0.3261(6) 0.29965(15) 0.3248(2) 0.0536(16) Uani 1 1 d . . . . .
H44 H 0.350138 0.280063 0.309584 0.064 Uiso 1 1 calc R U . . .
C45 C 0.3981(5) 0.31998(12) 0.3606(2) 0.0399(13) Uani 1 1 d . . . . .
H45 H 0.471394 0.314487 0.368797 0.048 Uiso 1 1 calc R U . . .
C22 C 0.4052(4) 0.41706(12) 0.3523(2) 0.0313(11) Uani 1 1 d . . . . .
H22 H 0.340735 0.406167 0.334934 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4311(4) 0.44672(12) 0.3288(2) 0.0325(11) Uani 1 1 d . . . . .
C24 C 0.5275(4) 0.46194(12) 0.3531(2) 0.0328(11) Uani 1 1 d . . . . .
H24 H 0.546543 0.481781 0.336416 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5968(4) 0.44887(11) 0.4012(2) 0.0313(11) Uani 1 1 d . . . . .
C26 C 0.7078(4) 0.46302(12) 0.4264(2) 0.0346(12) Uani 1 1 d . . . . .
H26 H 0.757686 0.443712 0.430783 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7196(4) 0.47759(12) 0.4865(2) 0.0340(12) Uani 1 1 d . . . . .
C34 C 0.8131(5) 0.47195(15) 0.5269(3) 0.0515(15) Uani 1 1 d . . . . .
H34 H 0.866552 0.458263 0.517591 0.062 Uiso 1 1 calc R U . . .
C35 C 0.8289(6) 0.48629(18) 0.5812(3) 0.0668(19) Uani 1 1 d . . . . .
H35 H 0.892959 0.482010 0.608752 0.080 Uiso 1 1 calc R U . . .
C36 C 0.7532(6) 0.50656(18) 0.5954(3) 0.0664(19) Uani 1 1 d . . . . .
H36 H 0.765144 0.516734 0.632090 0.080 Uiso 1 1 calc R U . . .
C37 C 0.6599(5) 0.51177(15) 0.5553(2) 0.0515(15) Uani 1 1 d . . . . .
H37 H 0.606369 0.525422 0.564687 0.062 Uiso 1 1 calc R U . . .
C38 C 0.6429(4) 0.49739(13) 0.5015(2) 0.0411(13) Uani 1 1 d . . . . .
H38 H 0.577756 0.501173 0.474469 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7457(4) 0.48758(12) 0.3874(2) 0.0365(12) Uani 1 1 d . . . . .
C28 C 0.8229(4) 0.47823(16) 0.3589(2) 0.0491(15) Uani 1 1 d . . . . .
H28 H 0.852213 0.456487 0.364469 0.059 Uiso 1 1 calc R U . . .
C29 C 0.8584(5) 0.5002(2) 0.3223(3) 0.067(2) Uani 1 1 d . . . . .
H29 H 0.911905 0.493315 0.303518 0.081 Uiso 1 1 calc R U . . .
C30 C 0.8172(6) 0.5311(2) 0.3134(3) 0.070(2) Uani 1 1 d . . . . .
H30 H 0.840662 0.545844 0.287934 0.083 Uiso 1 1 calc R U . . .
C31 C 0.7413(6) 0.54100(16) 0.3414(3) 0.0658(19) Uani 1 1 d . . . . .
H31 H 0.712617 0.562796 0.335468 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7062(5) 0.51960(14) 0.3782(2) 0.0536(16) Uani 1 1 d . . . . .
H32 H 0.653985 0.526980 0.397471 0.064 Uiso 1 1 calc R U . . .
C52 C 0.3574(4) 0.46174(13) 0.2770(2) 0.0432(13) Uani 1 1 d . . . . .
H52A H 0.381182 0.455587 0.242387 0.065 Uiso 1 1 calc R U . . .
H52B H 0.357832 0.486006 0.280782 0.065 Uiso 1 1 calc R U . . .
H52C H 0.285232 0.453377 0.274117 0.065 Uiso 1 1 calc R U . . .
C15 C 1.0093(5) 0.39319(14) 0.4397(2) 0.0505(15) Uani 1 1 d . . . . .
H15 H 0.989754 0.380955 0.404938 0.061 Uiso 1 1 calc R U . . .
C16 C 1.0645(5) 0.42265(15) 0.4403(3) 0.0614(18) Uani 1 1 d . . . . .
H16 H 1.083586 0.430389 0.406568 0.074 Uiso 1 1 calc R U . . .
C17 C 1.0916(5) 0.44061(15) 0.4904(3) 0.0596(18) Uani 1 1 d . . . . .
H17 H 1.129032 0.460990 0.491245 0.072 Uiso 1 1 calc R U . . .
C18 C 1.0643(5) 0.42908(16) 0.5393(3) 0.0646(19) Uani 1 1 d . . . . .
H18 H 1.082917 0.441517 0.573867 0.078 Uiso 1 1 calc R U . . .
C19 C 1.0101(5) 0.39946(14) 0.5379(2) 0.0499(15) Uani 1 1 d . . . . .
H19 H 0.992034 0.391611 0.571845 0.060 Uiso 1 1 calc R U . . .
F5 F 0.9494(7) 0.4513(2) 0.2175(4) 0.228(5) Uani 1 1 d . . . . .
F8 F 1.0926(12) 0.4096(3) 0.2970(6) 0.377(10) Uani 1 1 d . . . . .
C63 C 0.7039(7) 0.1730(2) 0.1792(4) 0.102(3) Uani 1 1 d . . . . .
H63A H 0.656042 0.188713 0.192652 0.122 Uiso 1 1 calc R U . . .
H63B H 0.697319 0.176823 0.137711 0.122 Uiso 1 1 calc R U . . .
H1 H 0.629(5) 0.4167(15) 0.505(3) 0.06(2) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Ru1 Cl1 88.05(5) . . ?
O1 Ru1 Cl1 86.24(9) . . ?
O1 Ru1 P1 79.69(9) . . ?
O1 Ru1 C58 139.18(18) . . ?
O1 Ru1 C57 167.50(15) . . ?
O1 Ru1 C56 132.75(16) . . ?
O1 Ru1 C55 99.87(16) . . ?
O1 Ru1 C54 87.55(16) . . ?
O1 Ru1 C59 104.51(16) . . ?
C58 Ru1 Cl1 86.54(14) . . ?
C58 Ru1 P1 140.06(15) . . ?
C58 Ru1 C57 37.15(19) . . ?
C58 Ru1 C55 78.65(19) . . ?
C58 Ru1 C54 66.8(2) . . ?
C58 Ru1 C59 37.15(19) . . ?
C57 Ru1 Cl1 104.06(14) . . ?
C57 Ru1 P1 107.33(15) . . ?
C57 Ru1 C55 68.30(19) . . ?
C57 Ru1 C54 80.46(19) . . ?
C57 Ru1 C59 67.6(2) . . ?
C56 Ru1 Cl1 140.76(14) . . ?
C56 Ru1 P1 94.26(15) . . ?
C56 Ru1 C58 67.0(2) . . ?
C56 Ru1 C57 38.18(18) . . ?
C56 Ru1 C55 37.54(19) . . ?
C56 Ru1 C54 67.2(2) . . ?
C56 Ru1 C59 79.1(2) . . ?
C55 Ru1 Cl1 163.27(15) . . ?
C55 Ru1 P1 108.30(16) . . ?
C55 Ru1 C54 36.7(2) . . ?
C55 Ru1 C59 66.1(2) . . ?
C54 Ru1 Cl1 129.23(17) . . ?
C54 Ru1 P1 139.82(17) . . ?
C59 Ru1 Cl1 97.32(15) . . ?
C59 Ru1 P1 173.34(14) . . ?
C59 Ru1 C54 36.8(2) . . ?
C14 P1 Ru1 117.70(17) . . ?
C8 P1 Ru1 116.45(17) . . ?
C8 P1 C14 105.5(2) . . ?
C8 P1 C7 105.8(2) . . ?
C7 P1 Ru1 108.74(17) . . ?
C7 P1 C14 101.1(2) . . ?
F6 P3 F6 178.0(4) . 2_755 ?
F6 P3 F7 91.0(2) 2_755 . ?
F6 P3 F7 91.0(2) . . ?
F5 P3 F6 85.8(4) . . ?
F5 P3 F6 85.8(4) 2_755 2_755 ?
F5 P3 F6 92.6(4) . 2_755 ?
F5 P3 F6 92.6(4) 2_755 . ?
F5 P3 F7 143.9(4) . . ?
F5 P3 F7 143.9(4) 2_755 . ?
F5 P3 F5 72.3(9) 2_755 . ?
F8 P3 F6 92.9(7) . 2_755 ?
F8 P3 F6 87.7(7) 2_755 2_755 ?
F8 P3 F6 92.9(7) 2_755 . ?
F8 P3 F6 87.7(7) . . ?
F8 P3 F7 72.7(5) 2_755 . ?
F8 P3 F7 72.7(5) . . ?
F8 P3 F5 71.6(5) . 2_755 ?
F8 P3 F5 142.9(8) . . ?
F8 P3 F5 71.6(5) 2_755 . ?
F8 P3 F5 142.9(8) 2_755 2_755 ?
F8 P3 F8 145.3(10) 2_755 . ?
F2 P2 F2 179.6(3) 2_655 . ?
F2 P2 F4 89.80(16) 2_655 . ?
F2 P2 F4 89.80(16) . . ?
F2 P2 F3 89.9(2) . 2_655 ?
F2 P2 F3 90.1(2) 2_655 2_655 ?
F2 P2 F3 89.9(2) 2_655 . ?
F2 P2 F3 90.1(2) . . ?
F4 P2 F3 89.84(14) . . ?
F4 P2 F3 89.85(14) . 2_655 ?
F1 P2 F2 90.20(16) . 2_655 ?
F1 P2 F2 90.20(16) . . ?
F1 P2 F4 180.0 . . ?
F1 P2 F3 90.15(14) . 2_655 ?
F1 P2 F3 90.16(14) . . ?
F3 P2 F3 179.7(3) . 2_655 ?
C1 O1 Ru1 134.7(3) . . ?
C1 N1 C20 123.6(4) . . ?
C1 N1 H1 120(5) . . ?
C20 N1 H1 116(5) . . ?
C47 C46 C39 118.9(4) . . ?
C51 C46 C39 122.5(4) . . ?
C51 C46 C47 118.5(5) . . ?
C15 C14 P1 121.6(4) . . ?
C19 C14 P1 120.6(4) . . ?
C19 C14 C15 117.8(5) . . ?
Ru1 C58 H58 128.9 . . ?
C57 C58 Ru1 72.1(3) . . ?
C57 C58 H58 118.5 . . ?
C57 C58 C59 123.0(5) . . ?
C59 C58 Ru1 73.1(3) . . ?
C59 C58 H58 118.5 . . ?
C58 C57 Ru1 70.8(3) . . ?
C58 C57 C60 124.0(5) . . ?
C58 C57 C56 116.0(5) . . ?
C60 C57 Ru1 132.2(4) . . ?
C56 C57 Ru1 69.1(3) . . ?
C56 C57 C60 120.0(5) . . ?
C57 C60 H60 108.3 . . ?
C57 C60 C61 108.4(5) . . ?
C57 C60 C62 112.8(5) . . ?
C61 C60 H60 108.3 . . ?
C62 C60 H60 108.3 . . ?
C62 C60 C61 110.7(5) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Ru1 C56 H56 127.1 . . ?
C57 C56 Ru1 72.7(3) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 Ru1 73.3(3) . . ?
C55 C56 C57 122.0(5) . . ?
C55 C56 H56 119.0 . . ?
Ru1 C55 H55 131.0 . . ?
C56 C55 Ru1 69.2(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 Ru1 72.6(3) . . ?
C54 C55 C56 120.2(5) . . ?
C54 C55 H55 119.9 . . ?
C55 C54 Ru1 70.7(3) . . ?
C55 C54 C53 119.7(6) . . ?
C55 C54 C59 119.2(5) . . ?
C53 C54 Ru1 127.2(4) . . ?
C59 C54 Ru1 71.5(3) . . ?
C59 C54 C53 121.0(6) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Ru1 C59 H59 130.9 . . ?
C58 C59 Ru1 69.8(3) . . ?
C58 C59 C54 119.6(5) . . ?
C58 C59 H59 120.2 . . ?
C54 C59 Ru1 71.7(3) . . ?
C54 C59 H59 120.2 . . ?
C13 C8 P1 122.0(4) . . ?
C13 C8 C9 119.3(5) . . ?
C9 C8 P1 118.5(4) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.6(6) . . ?
C11 C12 H12 119.7 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C10 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C2 C7 P1 119.8(4) . . ?
C6 C7 P1 121.5(4) . . ?
C6 C7 C2 118.7(5) . . ?
C7 C2 C1 122.1(4) . . ?
C3 C2 C7 118.8(5) . . ?
C3 C2 C1 119.1(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
O1 C1 N1 116.8(4) . . ?
O1 C1 C2 126.0(4) . . ?
N1 C1 C2 117.2(4) . . ?
C21 C20 N1 119.0(4) . . ?
C21 C20 C25 122.6(4) . . ?
C25 C20 N1 118.4(4) . . ?
C20 C21 C39 119.4(4) . . ?
C22 C21 C20 117.6(4) . . ?
C22 C21 C39 122.9(4) . . ?
C46 C39 H39 105.7 . . ?
C21 C39 C46 113.8(4) . . ?
C21 C39 H39 105.7 . . ?
C40 C39 C46 110.1(4) . . ?
C40 C39 C21 115.1(4) . . ?
C40 C39 H39 105.7 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.1(5) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.1(6) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(6) . . ?
C51 C50 H50 120.0 . . ?
C46 C51 C50 120.7(5) . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C41 C40 C39 122.1(5) . . ?
C45 C40 C39 119.3(5) . . ?
C45 C40 C41 118.6(5) . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(6) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(6) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(6) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(6) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.2(6) . . ?
C44 C45 H45 119.4 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.9(5) . . ?
C22 C23 C52 120.7(5) . . ?
C24 C23 C52 120.4(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C26 119.1(4) . . ?
C24 C25 C20 117.2(5) . . ?
C24 C25 C26 123.6(4) . . ?
C25 C26 H26 106.1 . . ?
C33 C26 C25 113.3(4) . . ?
C33 C26 H26 106.1 . . ?
C27 C26 C25 113.9(4) . . ?
C27 C26 H26 106.1 . . ?
C27 C26 C33 110.8(4) . . ?
C34 C33 C26 118.5(5) . . ?
C38 C33 C26 122.8(5) . . ?
C38 C33 C34 118.6(5) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(6) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(6) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.7 . . ?
C35 C36 C37 118.6(6) . . ?
C37 C36 H36 120.7 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(6) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 120.8(6) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 C32 117.1(5) . . ?
C32 C27 C26 122.9(5) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.1(6) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.5(6) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(6) . . ?
C31 C32 H32 119.4 . . ?
C23 C52 H52A 109.5 . . ?
C23 C52 H52B 109.5 . . ?
C23 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(6) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(6) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.3(6) . . ?
C18 C19 H19 119.4 . . ?
P3 F5 F8 54.1(4) . 2_755 ?
P3 F8 F5 54.3(4) . 2_755 ?
Cl2 C63 H63A 109.6 . . ?
Cl2 C63 H63B 109.6 . . ?
Cl3 C63 Cl2 110.5(5) . . ?
Cl3 C63 H63A 109.6 . . ?
Cl3 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
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 2.3868(12) . ?
Ru1 P1 2.3308(14) . ?
Ru1 O1 2.105(3) . ?
Ru1 C58 2.198(5) . ?
Ru1 C57 2.215(5) . ?
Ru1 C56 2.166(5) . ?
Ru1 C55 2.220(5) . ?
Ru1 C54 2.244(5) . ?
Ru1 C59 2.241(5) . ?
Cl2 C63 1.801(10) . ?
Cl3 C63 1.696(9) . ?
P1 C14 1.831(5) . ?
P1 C8 1.810(5) . ?
P1 C7 1.824(5) . ?
P3 F6 1.530(5) . ?
P3 F6 1.530(5) 2_755 ?
P3 F7 1.585(8) . ?
P3 F5 1.518(7) 2_755 ?
P3 F5 1.518(7) . ?
P3 F8 1.513(9) 2_755 ?
P3 F8 1.513(10) . ?
P2 F2 1.589(3) 2_655 ?
P2 F2 1.589(3) . ?
P2 F4 1.600(5) . ?
P2 F1 1.586(5) . ?
P2 F3 1.601(4) 2_655 ?
P2 F3 1.601(4) . ?
O1 C1 1.258(5) . ?
N1 C1 1.330(6) . ?
N1 C20 1.438(6) . ?
N1 H1 0.78(6) . ?
C46 C39 1.531(6) . ?
C46 C47 1.393(7) . ?
C46 C51 1.371(7) . ?
C14 C15 1.383(7) . ?
C14 C19 1.379(7) . ?
C58 H58 0.9500 . ?
C58 C57 1.406(7) . ?
C58 C59 1.415(7) . ?
C57 C60 1.501(7) . ?
C57 C56 1.434(7) . ?
C60 H60 1.0000 . ?
C60 C61 1.526(8) . ?
C60 C62 1.526(8) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C56 H56 0.9500 . ?
C56 C55 1.412(7) . ?
C55 H55 0.9500 . ?
C55 C54 1.406(8) . ?
C54 C53 1.495(8) . ?
C54 C59 1.416(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C59 H59 0.9500 . ?
C8 C13 1.397(7) . ?
C8 C9 1.398(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.389(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.376(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.376(7) . ?
C9 H9 0.9500 . ?
C7 C2 1.416(7) . ?
C7 C6 1.385(7) . ?
C2 C3 1.395(7) . ?
C2 C1 1.480(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(7) . ?
C6 H6 0.9500 . ?
C20 C21 1.398(7) . ?
C20 C25 1.404(7) . ?
C21 C39 1.526(6) . ?
C21 C22 1.384(7) . ?
C39 H39 1.0000 . ?
C39 C40 1.525(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(8) . ?
C51 H51 0.9500 . ?
C40 C41 1.391(7) . ?
C40 C45 1.381(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.402(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.347(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(8) . ?
C45 H45 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.392(7) . ?
C23 C24 1.393(7) . ?
C23 C52 1.507(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(7) . ?
C25 C26 1.535(7) . ?
C26 H26 1.0000 . ?
C26 C33 1.530(7) . ?
C26 C27 1.517(7) . ?
C33 C34 1.384(7) . ?
C33 C38 1.382(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(7) . ?
C38 H38 0.9500 . ?
C27 C28 1.384(7) . ?
C27 C32 1.384(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.350(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.369(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(8) . ?
C32 H32 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.382(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(8) . ?
C19 H19 0.9500 . ?
F5 F8 1.773(13) 2_755 ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C14 C15 -35.6(5) . . . . ?
Ru1 P1 C14 C19 143.9(4) . . . . ?
Ru1 P1 C8 C13 115.6(4) . . . . ?
Ru1 P1 C8 C9 -60.4(4) . . . . ?
Ru1 P1 C7 C2 -43.7(4) . . . . ?
Ru1 P1 C7 C6 137.8(4) . . . . ?
Ru1 O1 C1 N1 -166.0(3) . . . . ?
Ru1 O1 C1 C2 13.2(7) . . . . ?
Ru1 C58 C57 C60 128.5(5) . . . . ?
Ru1 C58 C57 C56 -53.8(4) . . . . ?
Ru1 C58 C59 C54 53.6(4) . . . . ?
Ru1 C57 C60 C61 -163.7(5) . . . . ?
Ru1 C57 C60 C62 73.3(7) . . . . ?
Ru1 C57 C56 C55 -56.7(4) . . . . ?
Ru1 C56 C55 C54 -53.7(4) . . . . ?
Ru1 C55 C54 C53 122.5(5) . . . . ?
Ru1 C55 C54 C59 -54.5(4) . . . . ?
Ru1 C54 C59 C58 -52.7(4) . . . . ?
P1 C14 C15 C16 -179.9(5) . . . . ?
P1 C14 C19 C18 -179.5(5) . . . . ?
P1 C8 C13 C12 -176.8(4) . . . . ?
P1 C8 C9 C10 178.1(4) . . . . ?
P1 C7 C2 C3 179.8(4) . . . . ?
P1 C7 C2 C1 2.1(7) . . . . ?
P1 C7 C6 C5 179.5(5) . . . . ?
F6 P3 F5 F8 -86.7(8) 2_755 . . 2_755 ?
F6 P3 F5 F8 94.5(8) . . . 2_755 ?
F6 P3 F8 F5 -84.6(5) 2_755 . . 2_755 ?
F6 P3 F8 F5 93.5(5) . . . 2_755 ?
F7 P3 F5 F8 8.5(10) . . . 2_755 ?
F7 P3 F8 F5 -174.7(6) . . . 2_755 ?
N1 C20 C21 C39 -7.2(7) . . . . ?
N1 C20 C21 C22 175.9(4) . . . . ?
N1 C20 C25 C24 -175.7(4) . . . . ?
N1 C20 C25 C26 8.4(6) . . . . ?
C46 C39 C40 C41 57.9(6) . . . . ?
C46 C39 C40 C45 -121.4(5) . . . . ?
C46 C47 C48 C49 0.0(9) . . . . ?
C14 P1 C8 C13 -16.9(5) . . . . ?
C14 P1 C8 C9 167.1(4) . . . . ?
C14 P1 C7 C2 80.8(4) . . . . ?
C14 P1 C7 C6 -97.7(5) . . . . ?
C14 C15 C16 C17 -0.9(10) . . . . ?
C58 C57 C60 C61 102.0(7) . . . . ?
C58 C57 C60 C62 -21.0(7) . . . . ?
C58 C57 C56 Ru1 54.7(4) . . . . ?
C58 C57 C56 C55 -2.0(7) . . . . ?
C57 C58 C59 Ru1 -54.4(4) . . . . ?
C57 C58 C59 C54 -0.8(7) . . . . ?
C57 C56 C55 Ru1 56.4(4) . . . . ?
C57 C56 C55 C54 2.7(7) . . . . ?
C60 C57 C56 Ru1 -127.6(4) . . . . ?
C60 C57 C56 C55 175.8(5) . . . . ?
C56 C57 C60 C61 -75.6(7) . . . . ?
C56 C57 C60 C62 161.4(5) . . . . ?
C56 C55 C54 Ru1 52.2(4) . . . . ?
C56 C55 C54 C53 174.7(5) . . . . ?
C56 C55 C54 C59 -2.3(7) . . . . ?
C55 C54 C59 Ru1 54.1(4) . . . . ?
C55 C54 C59 C58 1.4(7) . . . . ?
C53 C54 C59 Ru1 -122.8(5) . . . . ?
C53 C54 C59 C58 -175.6(5) . . . . ?
C59 C58 C57 Ru1 54.9(4) . . . . ?
C59 C58 C57 C60 -176.6(5) . . . . ?
C59 C58 C57 C56 1.1(7) . . . . ?
C8 P1 C14 C15 96.3(5) . . . . ?
C8 P1 C14 C19 -84.2(5) . . . . ?
C8 P1 C7 C2 -169.5(4) . . . . ?
C8 P1 C7 C6 12.0(5) . . . . ?
C8 C13 C12 C11 -0.7(9) . . . . ?
C13 C8 C9 C10 2.0(8) . . . . ?
C13 C12 C11 C10 1.1(9) . . . . ?
C12 C11 C10 C9 0.1(9) . . . . ?
C11 C10 C9 C8 -1.6(8) . . . . ?
C9 C8 C13 C12 -0.8(8) . . . . ?
C7 P1 C14 C15 -153.8(5) . . . . ?
C7 P1 C14 C19 25.8(5) . . . . ?
C7 P1 C8 C13 -123.5(4) . . . . ?
C7 P1 C8 C9 60.5(4) . . . . ?
C7 C2 C3 C4 1.5(8) . . . . ?
C7 C2 C1 O1 20.8(8) . . . . ?
C7 C2 C1 N1 -160.0(5) . . . . ?
C2 C7 C6 C5 0.9(8) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C2 C1 O1 -156.8(5) . . . . ?
C3 C2 C1 N1 22.4(7) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C7 0.1(10) . . . . ?
C6 C7 C2 C3 -1.7(8) . . . . ?
C6 C7 C2 C1 -179.3(5) . . . . ?
C1 N1 C20 C21 79.8(6) . . . . ?
C1 N1 C20 C25 -100.3(5) . . . . ?
C1 C2 C3 C4 179.2(5) . . . . ?
C20 N1 C1 O1 9.2(7) . . . . ?
C20 N1 C1 C2 -170.1(4) . . . . ?
C20 C21 C39 C46 70.8(6) . . . . ?
C20 C21 C39 C40 -160.8(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C20 C25 C26 C33 -69.4(6) . . . . ?
C20 C25 C26 C27 162.8(4) . . . . ?
C21 C20 C25 C24 4.3(7) . . . . ?
C21 C20 C25 C26 -171.6(4) . . . . ?
C21 C39 C40 C41 -72.3(6) . . . . ?
C21 C39 C40 C45 108.4(5) . . . . ?
C21 C22 C23 C24 2.4(7) . . . . ?
C21 C22 C23 C52 -179.1(4) . . . . ?
C39 C46 C47 C48 -177.7(5) . . . . ?
C39 C46 C51 C50 177.0(5) . . . . ?
C39 C21 C22 C23 -176.2(4) . . . . ?
C39 C40 C41 C42 179.5(5) . . . . ?
C39 C40 C45 C44 178.9(5) . . . . ?
C47 C46 C39 C21 -146.9(5) . . . . ?
C47 C46 C39 C40 82.2(6) . . . . ?
C47 C46 C51 C50 -0.2(9) . . . . ?
C47 C48 C49 C50 1.0(10) . . . . ?
C48 C49 C50 C51 -1.6(10) . . . . ?
C49 C50 C51 C46 1.2(10) . . . . ?
C51 C46 C39 C21 35.9(7) . . . . ?
C51 C46 C39 C40 -95.0(6) . . . . ?
C51 C46 C47 C48 -0.4(8) . . . . ?
C40 C41 C42 C43 1.5(8) . . . . ?
C41 C40 C45 C44 -0.3(8) . . . . ?
C41 C42 C43 C44 -0.1(9) . . . . ?
C42 C43 C44 C45 -1.5(9) . . . . ?
C43 C44 C45 C40 1.7(8) . . . . ?
C45 C40 C41 C42 -1.2(8) . . . . ?
C22 C21 C39 C46 -112.5(5) . . . . ?
C22 C21 C39 C40 15.9(7) . . . . ?
C22 C23 C24 C25 -2.1(7) . . . . ?
C23 C24 C25 C20 -1.1(7) . . . . ?
C23 C24 C25 C26 174.6(4) . . . . ?
C24 C25 C26 C33 115.0(5) . . . . ?
C24 C25 C26 C27 -12.8(6) . . . . ?
C25 C20 C21 C39 172.9(4) . . . . ?
C25 C20 C21 C22 -4.0(7) . . . . ?
C25 C26 C33 C34 139.7(5) . . . . ?
C25 C26 C33 C38 -43.3(6) . . . . ?
C25 C26 C27 C28 -106.1(5) . . . . ?
C25 C26 C27 C32 73.6(6) . . . . ?
C26 C33 C34 C35 176.6(5) . . . . ?
C26 C33 C38 C37 -175.8(5) . . . . ?
C26 C27 C28 C29 179.3(5) . . . . ?
C26 C27 C32 C31 -178.7(5) . . . . ?
C33 C26 C27 C28 124.9(5) . . . . ?
C33 C26 C27 C32 -55.4(7) . . . . ?
C33 C34 C35 C36 -0.9(10) . . . . ?
C34 C33 C38 C37 1.1(8) . . . . ?
C34 C35 C36 C37 1.6(10) . . . . ?
C35 C36 C37 C38 -1.0(10) . . . . ?
C36 C37 C38 C33 -0.4(9) . . . . ?
C38 C33 C34 C35 -0.5(8) . . . . ?
C27 C26 C33 C34 -90.9(6) . . . . ?
C27 C26 C33 C38 86.0(6) . . . . ?
C27 C28 C29 C30 -0.6(10) . . . . ?
C28 C27 C32 C31 1.0(9) . . . . ?
C28 C29 C30 C31 1.1(10) . . . . ?
C29 C30 C31 C32 -0.5(11) . . . . ?
C30 C31 C32 C27 -0.6(10) . . . . ?
C32 C27 C28 C29 -0.5(8) . . . . ?
C52 C23 C24 C25 179.4(4) . . . . ?
C15 C14 C19 C18 0.1(9) . . . . ?
C15 C16 C17 C18 0.5(10) . . . . ?
C16 C17 C18 C19 0.1(10) . . . . ?
C17 C18 C19 C14 -0.4(10) . . . . ?
C19 C14 C15 C16 0.6(9) . . . . ?
F5 P3 F5 F8 -171.5(10) 2_755 . . 2_755 ?
F5 P3 F8 F5 13.5(15) . . . 2_755 ?
F8 P3 F5 F8 175.0(5) . . . 2_755 ?
F8 P3 F8 F5 -174.7(6) 2_755 . . 2_755 ?
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 -0.569 0.069 0.250 324.6 46.7 ?
2 -0.321 -0.069 0.750 324.6 46.4 ?
3 0.000 0.310 0.250 7.4 0.1 ?
4 -0.079 0.431 0.750 324.6 46.4 ?
5 -0.564 0.569 0.250 324.6 46.7 ?
6 0.000 0.690 0.750 7.4 0.1 ?
7 0.500 0.190 0.750 7.4 0.1 ?
8 0.500 0.810 0.250 7.4 0.1 ?
