#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:00:32 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303810 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/94/7719456.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_7719456
loop_
_publ_author_name
'Quillian, Brandon'
'Marks, Allison'
'Musso, Kennedy'
'Durrell, George'
'Bazemore, Joseph'
'Padgett, Clifford W.'
'Fields, Alexis'
'Zurwell, Dane'
_publ_section_title
;
 On the chemistry of p-cymene ruthenium iodide complexes: entry
 into octahedral phenylated ruthenium(II) complexes supported by chelating
 bidentate N,N'-donor ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15025
_journal_page_last               15042
_journal_paper_doi               10.1039/d5dt01437a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C20 H27 N4 O3 P Ru, C32 H12 B F24, 2[C4H8O]'
_chemical_formula_sum            'C60 H55 B F24 N4 O5 P Ru'
_chemical_formula_weight         1510.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-10 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.026(3)
_cell_length_b                   14.2764(18)
_cell_length_c                   34.330(13)
_cell_measurement_reflns_used    2388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.6900
_cell_measurement_theta_min      2.6920
_cell_volume                     6865(3)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_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       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1819
_diffrn_reflns_av_unetI/netI     0.2101
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            31934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.768
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.335
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         12549
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.2413
_refine_ls_R_factor_gt           0.1278
_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)+(0.1929P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3208
_refine_ls_wR_factor_ref         0.4115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4160
_reflns_number_total             12549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01437a2.cif
_cod_data_source_block           x1307
_cod_depositor_comments
'Adding full bibliography for 7719452--7719457.cif.'
_cod_database_code               7719456
_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.
;
_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. Restrained distances
 C28-F1 \\sim C28-F1A
 with sigma of 0.02
 C28-F2 \\sim C28-F2A
 with sigma of 0.02
 C28-F3 \\sim C28-F3A
 with sigma of 0.02
 F8-C35 \\sim F8A-C35
 with sigma of 0.02
 F7-C35 \\sim F7A-C35
 with sigma of 0.02
 F9-C35 \\sim F9A-C35
 with sigma of 0.02
 F6-C27 \\sim F6A-C27
 with sigma of 0.02
 F4-C27 \\sim F4A-C27
 with sigma of 0.02
 F5-C27 \\sim F5A-C27
 with sigma of 0.02
3. Rigid bond restraints
 F19, C43, F20, F21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F3) = Uanis(F3A) = Uanis(F2) = Uanis(F2A) = Uanis(F1) = Uanis(F1A) =
Uanis(C28)
Uanis(F8A) = Uanis(F9) = Uanis(F9A) = Uanis(F7) = Uanis(F7A) = Uanis(F8)
Uanis(F8A) = Uanis(F9) = Uanis(F9A) = Uanis(F7) = Uanis(F7A) = Uanis(F8) =
Uanis(C35)
Uanis(F5A) = Uanis(F5) = Uanis(F6A) = Uanis(F6) = Uanis(F4A) = Uanis(F4) =
Uanis(C27)
5. Others
 Sof(F2A)=Sof(F3A)=Sof(F1A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F9A)=Sof(F8A)=Sof(F7A)=1-FVAR(2)
 Sof(F8)=Sof(F7)=Sof(F9)=FVAR(2)
 Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(3)
 Sof(F6)=Sof(F4)=Sof(F5)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C34(H34), C26(H26), C38(H38), C30(H30), C50(H50), C22(H22),
 C42(H42), C32(H32), C40(H40), C24(H24), C48(H48), C11(H11), C12(H12), C10(H10),
  C8(H8), C9(H9), C5(H5)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C6(H6A,H6B,
 H6C), C18(H18A,H18B,H18C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 298 electrons were 
found in a volume of 1306Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[C4H8O] per Formula Unit 
which account for 320 electrons 
per unit cell.
;
_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+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_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 0.56679(8) 0.23949(7) 0.69362(3) 0.0776(4) Uani 1 1 d . . . . .
P1 P 0.6353(2) 0.3179(2) 0.74189(9) 0.0687(8) Uani 1 1 d . . . . .
O2 O 0.6634(7) 0.2673(6) 0.7818(2) 0.101(3) Uani 1 1 d . . . . .
N2 N 0.4998(7) 0.1680(6) 0.6428(3) 0.075(3) Uani 1 1 d . . . . .
O3 O 0.5808(7) 0.4083(7) 0.7552(3) 0.114(3) Uani 1 1 d . . . . .
O1 O 0.7351(7) 0.3655(6) 0.7327(3) 0.104(3) Uani 1 1 d . . . . .
F18 F 0.4927(8) 0.7386(8) 0.6222(3) 0.143(4) Uani 1 1 d . . . . .
C45 C 0.6418(7) 0.6943(7) 0.5211(3) 0.060(3) Uani 1 1 d . . . . .
C46 C 0.5839(8) 0.6580(7) 0.4913(3) 0.068(3) Uani 1 1 d . . . . .
H46 H 0.613099 0.634439 0.469653 0.081 Uiso 1 1 calc R U . . .
C34 C 0.8287(8) 0.5325(8) 0.5038(4) 0.072(3) Uani 1 1 d . . . . .
H34 H 0.828247 0.522089 0.530541 0.086 Uiso 1 1 calc R U . . .
N3 N 0.6918(8) 0.2388(6) 0.6597(3) 0.079(3) Uani 1 1 d . . . . .
N4 N 0.5227(8) 0.3632(8) 0.6695(3) 0.081(3) Uani 1 1 d . . . . .
C33 C 0.8601(8) 0.4598(9) 0.4810(4) 0.082(3) Uani 1 1 d . . . . .
C49 C 0.4961(9) 0.7235(8) 0.5548(4) 0.079(3) Uani 1 1 d . . . . .
F19 F 0.6060(8) 1.0473(7) 0.4952(4) 0.174(5) Uani 1 1 d . U . . .
C29 C 0.7987(7) 0.6169(8) 0.4907(3) 0.068(3) Uani 1 1 d . . . . .
C26 C 0.7834(9) 0.6164(8) 0.5888(4) 0.077(3) Uani 1 1 d . . . . .
H26 H 0.728399 0.582007 0.582448 0.092 Uiso 1 1 calc R U . . .
C38 C 0.7310(8) 0.8839(7) 0.5086(3) 0.067(3) Uani 1 1 d . . . . .
H38 H 0.675859 0.876602 0.522155 0.080 Uiso 1 1 calc R U . . .
F16 F 0.4440(10) 0.8530(7) 0.5892(3) 0.183(6) Uani 1 1 d . . . . .
C30 C 0.7931(9) 0.6251(8) 0.4502(4) 0.080(3) Uani 1 1 d . . . . .
H30 H 0.766268 0.679372 0.439377 0.096 Uiso 1 1 calc R U . . .
C7 C 0.4418(8) 0.2323(6) 0.7225(3) 0.060(3) Uani 1 1 d . . . . .
C47 C 0.4861(8) 0.6541(9) 0.4911(4) 0.076(3) Uani 1 1 d . . . . .
C4 C 0.7237(10) 0.4225(8) 0.7998(4) 0.081(3) Uani 1 1 d . . . . .
C15 C 0.4763(13) 0.1432(10) 0.6134(4) 0.105(5) Uani 1 1 d . . . . .
C37 C 0.7851(9) 0.8055(8) 0.5021(4) 0.075(3) Uani 1 1 d . . . . .
C50 C 0.5939(8) 0.7262(8) 0.5539(4) 0.083(4) Uani 1 1 d . . . . .
H50 H 0.629483 0.749385 0.575446 0.099 Uiso 1 1 calc R U . . .
F22 F 1.0487(6) 0.8699(7) 0.4583(4) 0.147(4) Uani 1 1 d . . . . .
C25 C 0.8314(10) 0.5948(10) 0.6224(4) 0.089(4) Uani 1 1 d . . . . .
C39 C 0.7533(8) 0.9714(8) 0.4962(4) 0.083(4) Uani 1 1 d . . . . .
N1 N 0.6050(8) 0.1157(7) 0.7171(3) 0.081(3) Uani 1 1 d . . . . .
C41 C 0.8887(10) 0.9100(9) 0.4676(4) 0.089(4) Uani 1 1 d . . . . .
F11 F 0.9563(8) 0.3320(8) 0.4810(4) 0.206(7) Uani 1 1 d . . . . .
F24 F 1.0093(9) 1.0056(7) 0.4436(4) 0.184(6) Uani 1 1 d . . . . .
C51 C 0.4259(10) 0.6241(13) 0.4589(5) 0.103(5) Uani 1 1 d . . . . .
F10 F 0.9168(14) 0.3721(8) 0.5329(4) 0.215(8) Uani 1 1 d . . . . .
C13 C 0.6286(9) 0.0477(10) 0.7315(4) 0.088(4) Uani 1 1 d . . . . .
C36 C 0.8931(13) 0.3718(10) 0.4970(5) 0.104(5) Uani 1 1 d . . . . .
C22 C 0.8892(10) 0.7392(9) 0.5756(4) 0.091(4) Uani 1 1 d . . . . .
H22 H 0.908343 0.789617 0.560765 0.109 Uiso 1 1 calc R U . . .
C42 C 0.8651(8) 0.8224(8) 0.4810(3) 0.074(3) Uani 1 1 d . . . . .
H42 H 0.904689 0.772259 0.475702 0.089 Uiso 1 1 calc R U . . .
F23 F 0.9637(8) 0.8920(13) 0.4093(4) 0.213(8) Uani 1 1 d . . . . .
C32 C 0.8530(12) 0.4724(10) 0.4409(4) 0.106(5) Uani 1 1 d . . . . .
H32 H 0.867320 0.423559 0.424214 0.127 Uiso 1 1 calc R U . . .
C21 C 0.8086(9) 0.6870(8) 0.5619(4) 0.074(3) Uani 1 1 d . . . . .
F13 F 0.4307(13) 0.6684(11) 0.4273(4) 0.242(9) Uani 1 1 d . . . . .
C40 C 0.8333(10) 0.9863(8) 0.4746(4) 0.089(4) Uani 1 1 d . . . . .
H40 H 0.848358 1.045531 0.465432 0.107 Uiso 1 1 calc R U . . .
F15 F 0.3462(9) 0.5981(15) 0.4628(4) 0.269(10) Uani 1 1 d . . . . .
F17 F 0.3635(9) 0.7352(11) 0.5930(4) 0.209(7) Uani 1 1 d . . . . .
C24 C 0.9115(11) 0.6462(9) 0.6339(4) 0.095(4) Uani 1 1 d . . . . .
H24 H 0.945352 0.632224 0.657202 0.114 Uiso 1 1 calc R U . . .
C28 C 0.8002(14) 0.5180(12) 0.6470(5) 0.131(3) Uani 1 1 d D . . . .
C48 C 0.4392(9) 0.6890(9) 0.5237(4) 0.088(4) Uani 1 1 d . . . . .
H48 H 0.372931 0.688816 0.524217 0.106 Uiso 1 1 calc R U . . .
C11 C 0.2664(9) 0.2354(8) 0.7189(5) 0.092(4) Uani 1 1 d . . . . .
H11 H 0.209923 0.243343 0.703829 0.111 Uiso 1 1 calc R U . . .
F1 F 0.8621(15) 0.4825(14) 0.6724(6) 0.131(3) Uani 0.484(8) 1 d D . P A 1
C12 C 0.3562(10) 0.2456(8) 0.7011(4) 0.084(3) Uani 1 1 d . . . . .
H12 H 0.356972 0.261415 0.674827 0.101 Uiso 1 1 calc R U . . .
F12 F 0.8275(8) 0.3079(8) 0.4948(7) 0.271(11) Uani 1 1 d . . . . .
F20 F 0.6946(13) 1.0728(11) 0.5417(5) 0.250(8) Uani 1 1 d . U . . .
C31 C 0.8238(10) 0.5595(10) 0.4258(4) 0.094(4) Uani 1 1 d . . . . .
C44 C 0.9756(12) 0.9162(11) 0.4441(6) 0.107(5) Uani 1 1 d . . . . .
C52 C 0.4491(15) 0.7646(14) 0.5899(5) 0.122(6) Uani 1 1 d . . . . .
F21 F 0.7191(9) 1.1337(6) 0.4901(6) 0.243(7) Uani 1 1 d . U . . .
F2 F 0.7134(15) 0.5344(13) 0.6619(6) 0.131(3) Uani 0.484(8) 1 d D . P A 1
C10 C 0.2624(12) 0.2144(11) 0.7573(5) 0.108(5) Uani 1 1 d . . . . .
H10 H 0.203955 0.208382 0.768628 0.129 Uiso 1 1 calc R U . . .
B1 B 0.7571(9) 0.7004(9) 0.5192(4) 0.067(3) Uani 1 1 d . . . . .
C20 C 0.4756(15) 0.5269(11) 0.6457(6) 0.160(8) Uani 1 1 d . . . . .
H20A H 0.453736 0.527724 0.618726 0.239 Uiso 1 1 calc R U . . .
H20B H 0.529695 0.567724 0.649493 0.239 Uiso 1 1 calc R U . . .
H20C H 0.425310 0.547814 0.661482 0.239 Uiso 1 1 calc R U . . .
C3 C 0.7077(12) 0.3281(11) 0.8114(4) 0.116(5) Uani 1 1 d . . . . .
H3A H 0.667657 0.328861 0.833574 0.139 Uiso 1 1 calc R U . . .
H3B H 0.768535 0.300945 0.820081 0.139 Uiso 1 1 calc R U . . .
F14 F 0.4571(11) 0.5445(11) 0.4441(5) 0.220(7) Uani 1 1 d . . . . .
C2 C 0.6274(13) 0.4635(11) 0.7857(6) 0.141(7) Uani 1 1 d . . . . .
H2A H 0.586418 0.467356 0.807515 0.170 Uiso 1 1 calc R U . . .
H2B H 0.636952 0.526517 0.776115 0.170 Uiso 1 1 calc R U . . .
C8 C 0.4347(10) 0.2070(9) 0.7618(4) 0.092(4) Uani 1 1 d . . . . .
H8 H 0.490227 0.192912 0.776653 0.110 Uiso 1 1 calc R U . . .
C14 C 0.6551(13) -0.0403(10) 0.7509(5) 0.131(6) Uani 1 1 d . . . . .
H14A H 0.723059 -0.042411 0.755845 0.197 Uiso 1 1 calc R U . . .
H14B H 0.635246 -0.091957 0.734523 0.197 Uiso 1 1 calc R U . . .
H14C H 0.624309 -0.044328 0.775190 0.197 Uiso 1 1 calc R U . . .
C43 C 0.6892(15) 1.0551(10) 0.5062(6) 0.121(5) Uani 1 1 d . U . . .
C9 C 0.3471(13) 0.2022(10) 0.7794(5) 0.107(5) Uani 1 1 d . . . . .
H9 H 0.345683 0.190672 0.805983 0.129 Uiso 1 1 calc R U . . .
F6 F 1.0132(16) 0.8169(16) 0.6566(6) 0.165(4) Uani 0.614(11) 1 d D . P B 1
F4 F 1.1074(14) 0.7167(13) 0.6285(6) 0.165(4) Uani 0.614(11) 1 d D . P B 1
C17 C 0.7495(13) 0.2395(10) 0.6376(5) 0.112(5) Uani 1 1 d . . . . .
C19 C 0.5031(11) 0.4322(9) 0.6569(5) 0.096(4) Uani 1 1 d . . . . .
C5 C 0.7777(13) 0.4846(12) 0.8282(5) 0.127(6) Uani 1 1 d . U . . .
H5 H 0.834608 0.514110 0.822749 0.153 Uiso 1 1 calc R U . . .
F5 F 1.0520(16) 0.8399(14) 0.5994(7) 0.165(4) Uani 0.614(11) 1 d D . P B 1
C1 C 0.7783(12) 0.4233(11) 0.7636(5) 0.126(6) Uani 1 1 d . . . . .
H1A H 0.782688 0.487192 0.754295 0.151 Uiso 1 1 calc R U . . .
H1B H 0.842664 0.401120 0.769878 0.151 Uiso 1 1 calc R U . . .
C16 C 0.4404(14) 0.1133(12) 0.5753(4) 0.132(6) Uani 1 1 d . . . . .
H16A H 0.473594 0.146114 0.555665 0.198 Uiso 1 1 calc R U . . .
H16B H 0.373370 0.126867 0.572183 0.198 Uiso 1 1 calc R U . . .
H16C H 0.450313 0.047180 0.572549 0.198 Uiso 1 1 calc R U . . .
F8 F 0.7271(18) 0.5795(19) 0.3675(6) 0.185(6) Uani 0.585(11) 1 d D . P C 1
C23 C 0.9414(10) 0.7192(9) 0.6103(5) 0.098(4) Uani 1 1 d . . . . .
F3 F 0.7739(19) 0.4395(12) 0.6244(6) 0.131(3) Uani 0.484(8) 1 d D . P A 1
F7 F 0.862(2) 0.6580(17) 0.3757(6) 0.185(6) Uani 0.585(11) 1 d D . P C 1
F9 F 0.872(2) 0.5161(17) 0.3627(6) 0.185(6) Uani 0.585(11) 1 d D . P C 1
C35 C 0.822(2) 0.5715(19) 0.3827(7) 0.185(6) Uani 1 1 d D . . . .
C6 C 0.7329(15) 0.4944(16) 0.8647(6) 0.178(10) Uani 1 1 d . U . . .
H6A H 0.669766 0.468250 0.862437 0.268 Uiso 1 1 calc R U . . .
H6B H 0.729032 0.559558 0.871388 0.268 Uiso 1 1 calc R U . . .
H6C H 0.769952 0.461885 0.884792 0.268 Uiso 1 1 calc R U . . .
C18 C 0.8255(13) 0.2296(12) 0.6105(5) 0.143(7) Uani 1 1 d . . . . .
H18A H 0.811929 0.268722 0.588143 0.214 Uiso 1 1 calc R U . . .
H18B H 0.829437 0.165481 0.602341 0.214 Uiso 1 1 calc R U . . .
H18C H 0.885214 0.248170 0.623169 0.214 Uiso 1 1 calc R U . . .
C27 C 1.0293(18) 0.7648(17) 0.6217(7) 0.165(4) Uani 1 1 d D . . . .
F2A F 0.8132(16) 0.5357(12) 0.6859(5) 0.131(3) Uani 0.516(8) 1 d D . P A 2
F3A F 0.7108(13) 0.4822(13) 0.6390(6) 0.131(3) Uani 0.516(8) 1 d D . P A 2
F1A F 0.8559(16) 0.4446(11) 0.6452(7) 0.131(3) Uani 0.516(8) 1 d D . P A 2
F9A F 0.905(2) 0.584(3) 0.3686(8) 0.185(6) Uani 0.415(11) 1 d D . P C 2
F8A F 0.783(3) 0.490(2) 0.3637(8) 0.185(6) Uani 0.415(11) 1 d D . P C 2
F7A F 0.776(3) 0.649(2) 0.3681(8) 0.185(6) Uani 0.415(11) 1 d D . P C 2
F5A F 1.087(2) 0.781(2) 0.5910(8) 0.165(4) Uani 0.386(11) 1 d D . P B 2
F6A F 1.000(2) 0.8639(17) 0.6270(12) 0.165(4) Uani 0.386(11) 1 d D . P B 2
F4A F 1.056(3) 0.766(2) 0.6587(8) 0.165(4) Uani 0.386(11) 1 d D . P B 2
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'
B B 0.0013 0.0007 '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 N2 176.5(2) . . ?
N3 Ru1 P1 94.3(3) . . ?
N3 Ru1 N2 84.0(4) . . ?
N4 Ru1 P1 88.6(3) . . ?
N4 Ru1 N2 88.4(4) . . ?
N4 Ru1 N3 91.3(4) . . ?
N4 Ru1 C7 89.5(4) . . ?
C7 Ru1 P1 90.7(3) . . ?
C7 Ru1 N2 91.1(4) . . ?
C7 Ru1 N3 175.0(4) . . ?
N1 Ru1 P1 92.8(3) . . ?
N1 Ru1 N2 90.2(4) . . ?
N1 Ru1 N3 90.3(4) . . ?
N1 Ru1 N4 177.8(4) . . ?
N1 Ru1 C7 88.8(4) . . ?
O2 P1 Ru1 120.2(4) . . ?
O2 P1 O3 103.0(6) . . ?
O2 P1 O1 100.7(6) . . ?
O3 P1 Ru1 116.0(4) . . ?
O3 P1 O1 98.8(6) . . ?
O1 P1 Ru1 114.9(4) . . ?
C3 O2 P1 114.3(8) . . ?
C15 N2 Ru1 166.7(11) . . ?
C2 O3 P1 116.7(8) . . ?
C1 O1 P1 115.5(8) . . ?
C46 C45 C50 115.3(10) . . ?
C46 C45 B1 122.6(10) . . ?
C50 C45 B1 122.0(11) . . ?
C45 C46 H46 117.6 . . ?
C47 C46 C45 124.7(11) . . ?
C47 C46 H46 117.6 . . ?
C33 C34 H34 117.2 . . ?
C29 C34 H34 117.2 . . ?
C29 C34 C33 125.6(12) . . ?
C17 N3 Ru1 170.9(13) . . ?
C19 N4 Ru1 176.5(12) . . ?
C34 C33 C36 122.9(13) . . ?
C32 C33 C34 117.1(12) . . ?
C32 C33 C36 119.8(13) . . ?
C50 C49 C48 121.9(12) . . ?
C50 C49 C52 118.7(15) . . ?
C48 C49 C52 119.4(13) . . ?
C34 C29 C30 114.3(11) . . ?
C34 C29 B1 123.7(11) . . ?
C30 C29 B1 121.5(10) . . ?
C25 C26 H26 116.9 . . ?
C25 C26 C21 126.1(12) . . ?
C21 C26 H26 116.9 . . ?
C37 C38 H38 118.0 . . ?
C39 C38 H38 118.0 . . ?
C39 C38 C37 123.9(11) . . ?
C29 C30 H30 117.9 . . ?
C31 C30 C29 124.1(12) . . ?
C31 C30 H30 117.9 . . ?
C12 C7 Ru1 118.2(8) . . ?
C12 C7 C8 116.1(11) . . ?
C8 C7 Ru1 125.4(9) . . ?
C46 C47 C51 124.7(12) . . ?
C46 C47 C48 119.2(12) . . ?
C48 C47 C51 115.9(12) . . ?
C3 C4 C2 107.5(14) . . ?
C3 C4 C5 117.4(13) . . ?
C3 C4 C1 109.5(12) . . ?
C5 C4 C2 112.9(11) . . ?
C1 C4 C2 102.6(13) . . ?
C1 C4 C5 105.9(13) . . ?
N2 C15 C16 177(2) . . ?
C38 C37 C42 114.2(10) . . ?
C38 C37 B1 122.3(10) . . ?
C42 C37 B1 123.5(10) . . ?
C45 C50 H50 119.2 . . ?
C49 C50 C45 121.5(13) . . ?
C49 C50 H50 119.2 . . ?
C26 C25 C24 119.2(12) . . ?
C26 C25 C28 121.0(14) . . ?
C24 C25 C28 119.9(14) . . ?
C38 C39 C40 120.7(11) . . ?
C38 C39 C43 119.7(13) . . ?
C40 C39 C43 119.6(13) . . ?
C13 N1 Ru1 177.4(12) . . ?
C42 C41 C44 116.7(12) . . ?
C40 C41 C42 121.0(12) . . ?
C40 C41 C44 122.3(12) . . ?
F13 C51 C47 117.5(14) . . ?
F13 C51 F14 93.7(15) . . ?
F15 C51 C47 122.0(14) . . ?
F15 C51 F13 110.1(19) . . ?
F15 C51 F14 96.1(17) . . ?
F14 C51 C47 111.2(15) . . ?
N1 C13 C14 177.4(15) . . ?
F11 C36 C33 117.8(14) . . ?
F11 C36 F10 106.5(18) . . ?
F11 C36 F12 100.2(15) . . ?
F10 C36 C33 115.7(13) . . ?
F10 C36 F12 102.0(16) . . ?
F12 C36 C33 112.4(16) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C23 C22 C21 123.4(13) . . ?
C37 C42 H42 118.4 . . ?
C41 C42 C37 123.1(11) . . ?
C41 C42 H42 118.4 . . ?
C33 C32 H32 120.4 . . ?
C33 C32 C31 119.1(13) . . ?
C31 C32 H32 120.4 . . ?
C26 C21 B1 124.0(11) . . ?
C22 C21 C26 112.3(12) . . ?
C22 C21 B1 123.5(11) . . ?
C39 C40 H40 121.5 . . ?
C41 C40 C39 116.9(11) . . ?
C41 C40 H40 121.5 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(13) . . ?
C23 C24 H24 120.1 . . ?
F1 C28 C25 117.9(18) . . ?
F1 C28 F2 113.0(18) . . ?
F1 C28 F3 101.9(18) . . ?
F2 C28 C25 112.8(16) . . ?
F2 C28 F3 97.5(17) . . ?
F3 C28 C25 111.1(15) . . ?
F2A C28 C25 113.3(16) . . ?
F2A C28 F3A 109.8(17) . . ?
F3A C28 C25 117.7(17) . . ?
F1A C28 C25 112.1(17) . . ?
F1A C28 F2A 98.3(17) . . ?
F1A C28 F3A 103.6(18) . . ?
C49 C48 C47 117.3(11) . . ?
C49 C48 H48 121.4 . . ?
C47 C48 H48 121.4 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(14) . . ?
C7 C12 C11 121.0(13) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C30 C31 C32 119.0(13) . . ?
C30 C31 C35 123.4(16) . . ?
C32 C31 C35 117.4(15) . . ?
F22 C44 C41 114.7(13) . . ?
F22 C44 F24 102.4(16) . . ?
F24 C44 C41 110.7(13) . . ?
F23 C44 F22 106.6(15) . . ?
F23 C44 C41 115.3(17) . . ?
F23 C44 F24 106.1(15) . . ?
F18 C52 C49 111.4(14) . . ?
F16 C52 F18 109.2(19) . . ?
F16 C52 C49 113.2(14) . . ?
F16 C52 F17 106.0(16) . . ?
F17 C52 F18 103.8(16) . . ?
F17 C52 C49 112.6(17) . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.8(13) . . ?
C9 C10 H10 120.6 . . ?
C45 B1 C29 111.5(9) . . ?
C45 B1 C37 108.4(9) . . ?
C37 B1 C29 110.0(9) . . ?
C21 B1 C45 110.8(10) . . ?
C21 B1 C29 107.2(9) . . ?
C21 B1 C37 109.0(10) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
O2 C3 H3A 108.3 . . ?
O2 C3 H3B 108.3 . . ?
C4 C3 O2 115.9(12) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
O3 C2 C4 112.4(10) . . ?
O3 C2 H2A 109.1 . . ?
O3 C2 H2B 109.1 . . ?
C4 C2 H2A 109.1 . . ?
C4 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.3(14) . . ?
C9 C8 H8 118.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F19 C43 C39 115.0(13) . . ?
F19 C43 F20 109(2) . . ?
F19 C43 F21 105.6(16) . . ?
F20 C43 C39 111.6(15) . . ?
F20 C43 F21 103.3(16) . . ?
F21 C43 C39 111.2(17) . . ?
C10 C9 C8 120.4(14) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N3 C17 C18 173.7(16) . . ?
N4 C19 C20 172.3(18) . . ?
C4 C5 H5 123.3 . . ?
C6 C5 C4 113.4(16) . . ?
C6 C5 H5 123.3 . . ?
O1 C1 C4 113.1(11) . . ?
O1 C1 H1A 109.0 . . ?
O1 C1 H1B 109.0 . . ?
C4 C1 H1A 109.0 . . ?
C4 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C23 C24 119.2(13) . . ?
C22 C23 C27 123.1(16) . . ?
C24 C23 C27 117.5(17) . . ?
F8 C35 C31 110(2) . . ?
F7 C35 C31 107(2) . . ?
F7 C35 F8 104(3) . . ?
F9 C35 C31 118(3) . . ?
F9 C35 F8 113(3) . . ?
F9 C35 F7 103(3) . . ?
F9A C35 C31 114(3) . . ?
F9A C35 F8A 106(3) . . ?
F9A C35 F7A 99(3) . . ?
F8A C35 C31 110(2) . . ?
F7A C35 C31 116(2) . . ?
F7A C35 F8A 110(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F4 C27 F6 107(2) . . ?
F4 C27 F5 107(2) . . ?
F4 C27 C23 121(2) . . ?
F5 C27 F6 96.4(19) . . ?
F5 C27 C23 115(2) . . ?
C23 C27 F6 107(2) . . ?
C23 C27 F6A 103(2) . . ?
F5A C27 C23 113(2) . . ?
F5A C27 F6A 96(3) . . ?
F4A C27 C23 118(3) . . ?
F4A C27 F5A 126(3) . . ?
F4A C27 F6A 87(2) . . ?
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 P1 2.181(4) . ?
Ru1 N2 2.188(12) . ?
Ru1 N3 2.155(11) . ?
Ru1 N4 2.034(11) . ?
Ru1 C7 2.062(11) . ?
Ru1 N1 2.004(10) . ?
P1 O2 1.579(9) . ?
P1 O3 1.581(9) . ?
P1 O1 1.602(9) . ?
O2 C3 1.450(16) . ?
N2 C15 1.103(15) . ?
O3 C2 1.438(17) . ?
O1 C1 1.451(17) . ?
F18 C52 1.29(2) . ?
C45 C46 1.374(15) . ?
C45 C50 1.417(15) . ?
C45 B1 1.625(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.372(15) . ?
C34 H34 0.9300 . ?
C34 C33 1.388(16) . ?
C34 C29 1.345(15) . ?
N3 C17 1.137(15) . ?
N4 C19 1.104(15) . ?
C33 C36 1.437(19) . ?
C33 C32 1.386(19) . ?
C49 C50 1.374(16) . ?
C49 C48 1.388(18) . ?
C49 C52 1.523(19) . ?
F19 C43 1.212(19) . ?
C29 C30 1.392(16) . ?
C29 B1 1.667(17) . ?
C26 H26 0.9300 . ?
C26 C25 1.342(17) . ?
C26 C21 1.424(16) . ?
C38 H38 0.9300 . ?
C38 C37 1.376(15) . ?
C38 C39 1.361(15) . ?
F16 C52 1.264(19) . ?
C30 H30 0.9300 . ?
C30 C31 1.343(16) . ?
C7 C12 1.387(17) . ?
C7 C8 1.406(16) . ?
C47 C51 1.42(2) . ?
C47 C48 1.419(17) . ?
C4 C3 1.427(18) . ?
C4 C2 1.526(19) . ?
C4 C5 1.494(19) . ?
C4 C1 1.494(19) . ?
C15 C16 1.443(19) . ?
C37 C42 1.389(15) . ?
C37 B1 1.666(16) . ?
C50 H50 0.9300 . ?
F22 C44 1.293(18) . ?
C25 C24 1.380(18) . ?
C25 C28 1.46(2) . ?
C39 C40 1.394(17) . ?
C39 C43 1.54(2) . ?
N1 C13 1.130(15) . ?
C41 C42 1.379(15) . ?
C41 C40 1.367(17) . ?
C41 C44 1.499(18) . ?
F11 C36 1.210(16) . ?
F24 C44 1.362(18) . ?
C51 F13 1.261(18) . ?
C51 F15 1.192(15) . ?
C51 F14 1.329(18) . ?
F10 C36 1.260(19) . ?
C13 C14 1.46(2) . ?
C36 F12 1.295(18) . ?
C22 H22 0.9300 . ?
C22 C21 1.415(17) . ?
C22 C23 1.394(19) . ?
C42 H42 0.9300 . ?
F23 C44 1.25(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.400(19) . ?
C21 B1 1.612(18) . ?
C40 H40 0.9300 . ?
F17 C52 1.28(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.398(17) . ?
C28 F1 1.30(2) . ?
C28 F2 1.36(2) . ?
C28 F3 1.40(2) . ?
C28 F2A 1.36(2) . ?
C28 F3A 1.37(2) . ?
C28 F1A 1.31(2) . ?
C48 H48 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.437(18) . ?
C11 C10 1.36(2) . ?
C12 H12 0.9300 . ?
F20 C43 1.25(2) . ?
C31 C35 1.49(3) . ?
F21 C43 1.33(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.39(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.452(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.399(19) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 H9 0.9300 . ?
F6 C27 1.44(3) . ?
F4 C27 1.30(2) . ?
C17 C18 1.46(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.44(2) . ?
F5 C27 1.37(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
F8 C35 1.40(3) . ?
C23 C27 1.43(3) . ?
F7 C35 1.38(3) . ?
F9 C35 1.28(3) . ?
C35 F9A 1.30(3) . ?
C35 F8A 1.42(3) . ?
C35 F7A 1.36(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C27 F5A 1.38(3) . ?
C27 F6A 1.49(3) . ?
C27 F4A 1.31(3) . ?
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 O2 C3 -179.5(9) . . . . ?
Ru1 P1 O3 C2 -176.9(12) . . . . ?
Ru1 P1 O1 C1 175.9(10) . . . . ?
Ru1 C7 C12 C11 175.8(8) . . . . ?
Ru1 C7 C8 C9 -179.0(10) . . . . ?
P1 O2 C3 C4 -3.0(18) . . . . ?
P1 O3 C2 C4 0(2) . . . . ?
P1 O1 C1 C4 3.7(18) . . . . ?
O2 P1 O3 C2 49.7(14) . . . . ?
O2 P1 O1 C1 -53.4(12) . . . . ?
O3 P1 O2 C3 -48.5(11) . . . . ?
O3 P1 O1 C1 51.7(12) . . . . ?
O1 P1 O2 C3 53.2(11) . . . . ?
O1 P1 O3 C2 -53.5(14) . . . . ?
C45 C46 C47 C51 174.3(14) . . . . ?
C45 C46 C47 C48 -0.3(17) . . . . ?
C46 C45 C50 C49 -2.3(16) . . . . ?
C46 C45 B1 C29 -27.7(14) . . . . ?
C46 C45 B1 C37 93.5(12) . . . . ?
C46 C45 B1 C21 -147.0(10) . . . . ?
C46 C47 C51 F13 -59(2) . . . . ?
C46 C47 C51 F15 159.7(18) . . . . ?
C46 C47 C51 F14 47(2) . . . . ?
C46 C47 C48 C49 -1.6(17) . . . . ?
C34 C33 C36 F11 -146.3(16) . . . . ?
C34 C33 C36 F10 -19(2) . . . . ?
C34 C33 C36 F12 98(2) . . . . ?
C34 C33 C32 C31 6(2) . . . . ?
C34 C29 C30 C31 -6.8(18) . . . . ?
C34 C29 B1 C45 -92.1(13) . . . . ?
C34 C29 B1 C37 147.6(11) . . . . ?
C34 C29 B1 C21 29.3(14) . . . . ?
C33 C34 C29 C30 5.4(17) . . . . ?
C33 C34 C29 B1 177.2(11) . . . . ?
C33 C32 C31 C30 -8(2) . . . . ?
C33 C32 C31 C35 177.2(19) . . . . ?
C29 C34 C33 C36 178.7(13) . . . . ?
C29 C34 C33 C32 -5(2) . . . . ?
C29 C30 C31 C32 8(2) . . . . ?
C29 C30 C31 C35 -176.9(19) . . . . ?
C26 C25 C24 C23 0(2) . . . . ?
C26 C25 C28 F1 160.3(19) . . . . ?
C26 C25 C28 F2 -65(2) . . . . ?
C26 C25 C28 F3 43(2) . . . . ?
C26 C25 C28 F2A -143.5(17) . . . . ?
C26 C25 C28 F3A -13(3) . . . . ?
C26 C25 C28 F1A 106(2) . . . . ?
C26 C21 B1 C45 45.3(15) . . . . ?
C26 C21 B1 C29 -76.6(13) . . . . ?
C26 C21 B1 C37 164.4(10) . . . . ?
C38 C37 C42 C41 0(2) . . . . ?
C38 C37 B1 C45 30.6(16) . . . . ?
C38 C37 B1 C29 152.7(11) . . . . ?
C38 C37 B1 C21 -90.0(14) . . . . ?
C38 C39 C40 C41 -2(2) . . . . ?
C38 C39 C43 F19 -57(2) . . . . ?
C38 C39 C43 F20 68(2) . . . . ?
C38 C39 C43 F21 -176.8(16) . . . . ?
C30 C29 B1 C45 79.1(13) . . . . ?
C30 C29 B1 C37 -41.2(14) . . . . ?
C30 C29 B1 C21 -159.5(10) . . . . ?
C30 C31 C35 F8 -64(3) . . . . ?
C30 C31 C35 F7 49(3) . . . . ?
C30 C31 C35 F9 164(3) . . . . ?
C30 C31 C35 F9A 108(3) . . . . ?
C30 C31 C35 F8A -133(3) . . . . ?
C30 C31 C35 F7A -7(4) . . . . ?
C7 C8 C9 C10 6(2) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C37 C38 C39 C43 -178.1(14) . . . . ?
C50 C45 C46 C47 2.2(16) . . . . ?
C50 C45 B1 C29 152.1(10) . . . . ?
C50 C45 B1 C37 -86.7(13) . . . . ?
C50 C45 B1 C21 32.8(14) . . . . ?
C50 C49 C48 C47 1.5(18) . . . . ?
C50 C49 C52 F18 -45(2) . . . . ?
C50 C49 C52 F16 79(2) . . . . ?
C50 C49 C52 F17 -161.2(15) . . . . ?
C25 C26 C21 C22 -4.2(18) . . . . ?
C25 C26 C21 B1 171.0(12) . . . . ?
C25 C24 C23 C22 0(2) . . . . ?
C25 C24 C23 C27 -174.6(17) . . . . ?
C39 C38 C37 C42 -1.1(19) . . . . ?
C39 C38 C37 B1 177.7(12) . . . . ?
C51 C47 C48 C49 -176.6(13) . . . . ?
C36 C33 C32 C31 -177.9(14) . . . . ?
C22 C21 B1 C45 -140.1(11) . . . . ?
C22 C21 B1 C29 98.0(12) . . . . ?
C22 C21 B1 C37 -20.9(15) . . . . ?
C22 C23 C27 F6 116(2) . . . . ?
C22 C23 C27 F4 -122(2) . . . . ?
C22 C23 C27 F5 10(3) . . . . ?
C22 C23 C27 F5A -39(3) . . . . ?
C22 C23 C27 F6A 65(3) . . . . ?
C22 C23 C27 F4A 158(3) . . . . ?
C42 C37 B1 C45 -150.8(12) . . . . ?
C42 C37 B1 C29 -28.6(16) . . . . ?
C42 C37 B1 C21 88.6(14) . . . . ?
C42 C41 C40 C39 1(2) . . . . ?
C42 C41 C44 F22 -45(2) . . . . ?
C42 C41 C44 F24 -159.8(15) . . . . ?
C42 C41 C44 F23 80(2) . . . . ?
C32 C33 C36 F11 38(2) . . . . ?
C32 C33 C36 F10 165.5(17) . . . . ?
C32 C33 C36 F12 -78(2) . . . . ?
C32 C31 C35 F8 111(2) . . . . ?
C32 C31 C35 F7 -136(2) . . . . ?
C32 C31 C35 F9 -21(4) . . . . ?
C32 C31 C35 F9A -77(3) . . . . ?
C32 C31 C35 F8A 42(4) . . . . ?
C32 C31 C35 F7A 168(3) . . . . ?
C21 C26 C25 C24 2(2) . . . . ?
C21 C26 C25 C28 -177.6(13) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C21 C22 C23 C27 172.1(16) . . . . ?
C40 C39 C43 F19 123.0(19) . . . . ?
C40 C39 C43 F20 -112(2) . . . . ?
C40 C39 C43 F21 3(2) . . . . ?
C40 C41 C42 C37 0(2) . . . . ?
C40 C41 C44 F22 137.1(16) . . . . ?
C40 C41 C44 F24 22(2) . . . . ?
C40 C41 C44 F23 -99(2) . . . . ?
C24 C25 C28 F1 -20(3) . . . . ?
C24 C25 C28 F2 115(2) . . . . ?
C24 C25 C28 F3 -136.7(18) . . . . ?
C24 C25 C28 F2A 37(2) . . . . ?
C24 C25 C28 F3A 166.6(17) . . . . ?
C24 C25 C28 F1A -74(2) . . . . ?
C24 C23 C27 F6 -70(2) . . . . ?
C24 C23 C27 F4 53(3) . . . . ?
C24 C23 C27 F5 -175(2) . . . . ?
C24 C23 C27 F5A 136(2) . . . . ?
C24 C23 C27 F6A -121(2) . . . . ?
C24 C23 C27 F4A -27(3) . . . . ?
C28 C25 C24 C23 179.7(14) . . . . ?
C48 C49 C50 C45 0.5(18) . . . . ?
C48 C49 C52 F18 138.2(16) . . . . ?
C48 C49 C52 F16 -98(2) . . . . ?
C48 C49 C52 F17 22(2) . . . . ?
C48 C47 C51 F13 115.9(18) . . . . ?
C48 C47 C51 F15 -26(3) . . . . ?
C48 C47 C51 F14 -137.9(14) . . . . ?
C11 C10 C9 C8 -3(2) . . . . ?
C12 C7 C8 C9 -4.7(17) . . . . ?
C12 C11 C10 C9 0(2) . . . . ?
C44 C41 C42 C37 -178.0(14) . . . . ?
C44 C41 C40 C39 178.9(15) . . . . ?
C52 C49 C50 C45 -176.2(12) . . . . ?
C52 C49 C48 C47 178.2(12) . . . . ?
C10 C11 C12 C7 1.4(18) . . . . ?
B1 C45 C46 C47 -177.9(10) . . . . ?
B1 C45 C50 C49 177.8(10) . . . . ?
B1 C29 C30 C31 -178.8(12) . . . . ?
B1 C37 C42 C41 -178.8(12) . . . . ?
C3 C4 C2 O3 -55(2) . . . . ?
C3 C4 C5 C6 -59(2) . . . . ?
C3 C4 C1 O1 52.4(18) . . . . ?
C2 C4 C3 O2 57.3(18) . . . . ?
C2 C4 C5 C6 67(2) . . . . ?
C2 C4 C1 O1 -61.6(16) . . . . ?
C8 C7 C12 C11 1.1(16) . . . . ?
C43 C39 C40 C41 178.4(14) . . . . ?
C5 C4 C3 O2 -174.1(13) . . . . ?
C5 C4 C2 O3 173.5(15) . . . . ?
C5 C4 C1 O1 179.9(13) . . . . ?
C1 C4 C3 O2 -53.4(19) . . . . ?
C1 C4 C2 O3 60.1(18) . . . . ?
C1 C4 C5 C6 178.2(16) . . . . ?
C23 C22 C21 C26 4.2(17) . . . . ?
C23 C22 C21 B1 -171.0(12) . . . . ?
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 -0.841 0.250 639.1 149.1 '4 C4H8O'
2 0.000 -0.668 0.750 639.1 149.5 '4 C4H8O'
3 0.361 -0.014 0.056 7.2 0.0 ?
4 0.361 0.514 0.556 7.2 0.0 ?
5 0.639 0.014 0.944 7.2 0.0 ?
6 0.639 0.486 0.444 7.2 0.0 ?
