#------------------------------------------------------------------------------
#$Date: 2021-11-16 04:33:18 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243925.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_7243925
loop_
_publ_author_name
'Tomioka, Nozomi'
'Nanbu, Shinkoh'
'Misawa-Suzuki, Tomoyo'
'Nagao, Hirotaka'
_publ_section_title
;
 N--C bond formation between two anilines coordinated to a ruthenium
 center in cis-form affording a 3,5-cyclohexadiene-1,2-diimine moiety
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              36644
_journal_page_last               36650
_journal_paper_doi               10.1039/D1RA07736H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C34 H30 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C34 H30 F12 N6 P2 Ru'
_chemical_formula_weight         913.65
_chemical_name_common
'methylphenylcyclohexa-3,5-diene-1,2-diiminebis(2,2'-bipyridine)ruthenium bis(hexafulolophosphate)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-04 deposited with the CCDC.	2021-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                104.5820(10)
_cell_angle_beta                 103.0590(10)
_cell_angle_gamma                116.3090(10)
_cell_formula_units_Z            2
_cell_length_a                   13.27250(10)
_cell_length_b                   13.51310(10)
_cell_length_c                   13.79670(10)
_cell_measurement_reflns_used    16683
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      75.2040
_cell_measurement_theta_min      3.5670
_cell_volume                     1977.56(4)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  30.00   0.50    0.15    --  -44.30  87.00  17.00  212
  2  ω    -19.00  55.00   0.50    0.15    --   44.30 -87.00 -99.00  148
  3  ω    -71.00 -46.00   0.50    0.60    --  -90.25  87.00  17.00   50
  4  ω   -140.00-106.00   0.50    0.60    --  -90.25 -87.00 -99.00   68
  5  ω     60.00  86.00   0.50    0.60    --  109.26 -87.00 -99.00   52
  6  ω    125.00 173.00   0.50    0.60    --  109.26  87.00  17.00   96
  7  ω    -11.00  33.00   0.50    0.15    --  -44.30  37.00 -60.00   88
  8  ω     -1.00  24.00   0.50    0.15    --  -44.30  19.00 -90.00   50
  9  ω    -34.00  29.00   0.50    0.15    --  -44.30  37.00  90.00  126
 10  ω    -35.00  27.00   0.50    0.15    --  -44.30  37.00-180.00  124
 11  ω     63.00 113.00   0.50    0.15    --   44.30  57.00   0.00  100
 12  ω     44.00  97.00   0.50    0.15    --   44.30-125.00-120.00  106
 13  ω     25.00  58.00   0.50    0.15    --   44.30  57.00   0.00   66
 14  ω    -43.00 -17.00   0.50    0.60    --  -90.25  45.00-120.00   52
 15  ω    -43.00 -14.00   0.50    0.60    --  -90.25  45.00-180.00   58
 16  ω    -42.00 -15.00   0.50    0.60    --  -90.25  45.00  30.00   54
 17  ω    -42.00 -16.00   0.50    0.60    --  -90.25  45.00-150.00   52
 18  ω    -43.00 -15.00   0.50    0.60    --  -90.25  45.00 -60.00   56
 19  ω    -42.00 -15.00   0.50    0.60    --  -90.25  45.00   0.00   54
 20  ω     38.00  67.00   0.50    0.60    --  109.26 -94.00-150.00   58
 21  ω     50.00 100.00   0.50    0.60    --  109.26 -94.00 -60.00  100
 22  ω     34.00  61.00   0.50    0.60    --  109.26 -45.00 -60.00   54
 23  ω     74.00  99.00   0.50    0.60    --  109.26-125.00-120.00   50
 24  ω     47.00 103.00   0.50    0.60    --  109.26 -94.00 150.00  112
 25  ω     36.00  62.00   0.50    0.60    --  109.26-125.00-120.00   52
 26  ω     34.00  59.00   0.50    0.60    --  109.26 -45.00  30.00   50
 27  ω    101.00 178.00   0.50    0.60    --  109.26  30.00 150.00  154
 28  ω     60.00  85.00   0.50    0.60    --  109.26 -94.00   0.00   50
 29  ω     42.00  68.00   0.50    0.60    --  109.26 -61.00-180.00   52
 30  ω     34.00  59.00   0.50    0.60    --  109.26 -45.00 -90.00   50
 31  ω     36.00 106.00   0.50    0.60    --  109.26 -77.00   0.00  140
 32  ω     87.00 176.00   0.50    0.60    --  109.26  30.00  90.00  178
 33  ω    142.00 167.00   0.50    0.60    --  109.26  30.00 120.00   50
 34  ω     38.00  76.00   0.50    0.60    --  109.26 -77.00  90.00   76
 35  ω     38.00 102.00   0.50    0.60    --  109.26 -94.00 -30.00  128
 36  ω     74.00 100.00   0.50    0.60    --  109.26 -94.00-150.00   52
 37  ω     37.00  63.00   0.50    0.60    --  109.26 -61.00-120.00   52
 38  ω     86.00 134.00   0.50    0.60    --  109.26  30.00 120.00   96
 39  ω    145.00 173.00   0.50    0.60    --  109.26  61.00  30.00   56
 40  ω     95.00 126.00   0.50    0.60    --  109.26  61.00  30.00   62
 41  ω     35.00  60.00   0.50    0.60    --  109.26 -45.00-180.00   50
 42  ω     68.00 103.00   0.50    0.60    --  109.26 -94.00-120.00   70
 43  ω     74.00 103.00   0.50    0.60    --  109.26 -94.00  60.00   58
 44  ω     42.00  67.00   0.50    0.60    --  109.26 -61.00 120.00   50
 45  ω     42.00  98.00   0.50    0.60    --  109.26 -94.00 120.00  112
 46  ω     73.00 102.00   0.50    0.60    --  109.26 -94.00  30.00   58
 47  ω    113.00 176.00   0.50    0.60    --  109.26  30.00-180.00  126
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0067705000
_diffrn_orient_matrix_UB_12      -0.0935504000
_diffrn_orient_matrix_UB_13      -0.0845864000
_diffrn_orient_matrix_UB_21      0.1335107000
_diffrn_orient_matrix_UB_22      0.0538923000
_diffrn_orient_matrix_UB_23      0.0737030000
_diffrn_orient_matrix_UB_31      -0.0434267000
_diffrn_orient_matrix_UB_32      -0.0874895000
_diffrn_orient_matrix_UB_33      0.0556768000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23385
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.382
_diffrn_reflns_theta_min         3.593
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   1.00000
_exptl_transmission_factor_min   0.53776
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0927P)²+1.6642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7425
_reflns_number_total             7921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra07736h2.cif
_cod_data_source_block           methyldiimine
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (105 times).

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (6 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (52 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (9 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1977.56(3)
_cod_database_code               7243925
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C34H30F12N6P2Ru
_chemical_oxdiff_usercomment     '298 K'
_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   0.646
_shelx_estimated_absorpt_t_min   0.646
_diffrn_oxdiff_digest_frames
;
01c3c23d364c9d1eb8ad7dae6e5cdffc81000409d84
;
_diffrn_oxdiff_digest_hkl
;
01b8d6831a03230ec15e0b855477e0987ce2aa
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C16(H16), C15(H15), C9(H9), C18(H18), C24(H24), C23(H23), C3(H3),
 C21(H21), C17(H17), C22(H22), C13(H13), C31(H31), C25(H25), C33(H33), C12(H12),
  C32(H32), C6(H6), C10(H10), C26(H26), C5(H5), C28(H28), C27(H27)
2.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C14(H14a,H14b,H14c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.914
_oxdiff_exptl_absorpt_empirical_full_min 0.715
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ru01 Ru 0.37779(2) 0.66656(2) 0.70341(2) 0.03937(11) Uani 1 1 d . . . . .
P2 P 0.50934(18) 0.34395(15) 0.71714(12) 0.0872(4) Uani 1 1 d . . . . .
P1 P 0.91495(13) 1.05577(14) 0.81440(14) 0.0933(5) Uani 1 1 d . . . . .
N2 N 0.2451(3) 0.6128(2) 0.5572(2) 0.0415(6) Uani 1 1 d . . . . .
N6 N 0.4760(3) 0.8153(3) 0.6717(2) 0.0458(6) Uani 1 1 d . . . . .
N3 N 0.5194(3) 0.7056(3) 0.8372(2) 0.0435(6) Uani 1 1 d . . . . .
N4 N 0.2878(3) 0.5467(3) 0.7645(3) 0.0473(6) Uani 1 1 d . . . . .
N1 N 0.3880(3) 0.5401(3) 0.6032(3) 0.0499(7) Uani 1 1 d . . . . .
N5 N 0.3574(3) 0.7976(3) 0.8014(3) 0.0491(7) Uani 1 1 d . . . . .
C8 C 0.1867(3) 0.6780(3) 0.5419(3) 0.0446(7) Uani 1 1 d . . . . .
C2 C 0.2344(3) 0.5303(3) 0.4724(3) 0.0466(7) Uani 1 1 d . . . . .
F2 F 0.8832(5) 1.1274(5) 0.7534(4) 0.1384(18) Uani 1 1 d . . . . .
C20 C 0.3544(4) 0.5624(3) 0.8641(3) 0.0504(8) Uani 1 1 d . . . . .
C34 C 0.5300(4) 0.8159(4) 0.6005(3) 0.0573(9) Uani 1 1 d . . . . .
H34 H 0.530020 0.747410 0.565571 0.069 Uiso 1 1 calc R . . . .
C19 C 0.4867(3) 0.6501(3) 0.9033(3) 0.0486(8) Uani 1 1 d . . . . .
C30 C 0.4755(4) 0.9155(3) 0.7209(3) 0.0544(8) Uani 1 1 d . . . . .
C16 C 0.7285(4) 0.8020(4) 0.9524(4) 0.0596(10) Uani 1 1 d . . . . .
H16 H 0.810589 0.852256 0.966965 0.072 Uiso 1 1 calc R . . . .
F5 F 1.0086(4) 1.1732(4) 0.9169(3) 0.1303(16) Uani 1 1 d . . . . .
C15 C 0.6391(3) 0.7797(3) 0.8609(3) 0.0514(8) Uani 1 1 d . . . . .
H15 H 0.661887 0.816556 0.814455 0.062 Uiso 1 1 calc R . . . .
C9 C 0.1107(4) 0.6802(4) 0.5945(3) 0.0571(9) Uani 1 1 d . . . . .
H9 H 0.092799 0.634679 0.635657 0.068 Uiso 1 1 calc R . . . .
C1 C 0.3107(4) 0.4827(3) 0.5016(3) 0.0501(8) Uani 1 1 d . . . . .
C29 C 0.4115(4) 0.9058(4) 0.7941(4) 0.0618(10) Uani 1 1 d . . . . .
C18 C 0.5734(4) 0.6724(4) 0.9969(4) 0.0629(10) Uani 1 1 d . . . . .
H18 H 0.549669 0.635630 1.043136 0.076 Uiso 1 1 calc R . . . .
C24 C 0.1681(4) 0.4608(4) 0.7187(4) 0.0589(9) Uani 1 1 d . . . . .
H24 H 0.122698 0.446034 0.648880 0.071 Uiso 1 1 calc R . . . .
C23 C 0.1103(5) 0.3938(5) 0.7711(5) 0.0766(14) Uani 1 1 d . . . . .
H23 H 0.027232 0.335879 0.737691 0.092 Uiso 1 1 calc R . . . .
C3 C 0.1568(4) 0.4833(4) 0.3614(3) 0.0601(9) Uani 1 1 d . . . . .
H3 H 0.110956 0.515833 0.340700 0.072 Uiso 1 1 calc R . . . .
C21 C 0.3012(4) 0.4987(4) 0.9208(4) 0.0655(11) Uani 1 1 d . . . . .
H21 H 0.347892 0.512650 0.989769 0.079 Uiso 1 1 calc R . . . .
C17 C 0.6943(4) 0.7489(4) 1.0212(4) 0.0674(11) Uani 1 1 d . . . . .
H17 H 0.753194 0.764795 1.084317 0.081 Uiso 1 1 calc R . . . .
C22 C 0.1772(5) 0.4138(5) 0.8736(5) 0.0781(14) Uani 1 1 d . . . . .
H22 H 0.139457 0.370644 0.910869 0.094 Uiso 1 1 calc R . . . .
C13 C 0.2141(4) 0.7474(4) 0.4817(4) 0.0565(9) Uani 1 1 d . . . . .
H13 H 0.265555 0.746579 0.446004 0.068 Uiso 1 1 calc R . . . .
C31 C 0.5292(5) 1.0168(4) 0.6985(4) 0.0718(12) Uani 1 1 d . . . . .
H31 H 0.527123 1.084470 0.731872 0.086 Uiso 1 1 calc R . . . .
C4 C 0.1495(5) 0.3911(5) 0.2855(4) 0.0741(13) Uani 1 1 d . . . . .
C25 C 0.2981(5) 0.7832(5) 0.8678(4) 0.0666(11) Uani 1 1 d . . . . .
H25 H 0.261231 0.708884 0.872540 0.080 Uiso 1 1 calc R . . . .
C33 C 0.5857(5) 0.9164(5) 0.5779(5) 0.0761(14) Uani 1 1 d . . . . .
H33 H 0.623499 0.915020 0.528902 0.091 Uiso 1 1 calc R . . . .
C12 C 0.1648(5) 0.8177(4) 0.4752(4) 0.0693(12) Uani 1 1 d . . . . .
H12 H 0.184041 0.864543 0.435324 0.083 Uiso 1 1 calc R . . . .
C32 C 0.5856(5) 1.0159(5) 0.6262(5) 0.0772(14) Uani 1 1 d . . . . .
H32 H 0.623241 1.083382 0.611003 0.093 Uiso 1 1 calc R . . . .
C6 C 0.2967(5) 0.3823(4) 0.4204(4) 0.0711(12) Uani 1 1 d . . . . .
H6 H 0.340758 0.347402 0.438527 0.085 Uiso 1 1 calc R . . . .
F6 F 0.8243(6) 0.9344(5) 0.7100(6) 0.200(3) Uani 1 1 d . . . . .
C10 C 0.0609(5) 0.7500(5) 0.5864(5) 0.0728(12) Uani 1 1 d . . . . .
H10 H 0.008729 0.750135 0.621430 0.087 Uiso 1 1 calc R . . . .
C26 C 0.2894(7) 0.8745(6) 0.9300(6) 0.101(2) Uani 1 1 d . . . . .
H26 H 0.247980 0.862242 0.976124 0.121 Uiso 1 1 calc R . . . .
F3 F 0.8060(5) 1.0341(5) 0.8522(5) 0.158(2) Uani 1 1 d . . . . .
C11 C 0.0876(5) 0.8199(5) 0.5266(5) 0.0737(13) Uani 1 1 d . . . . .
C5 C 0.2198(5) 0.3396(5) 0.3185(4) 0.0797(14) Uani 1 1 d . . . . .
H5 H 0.210806 0.273983 0.266315 0.096 Uiso 1 1 calc R . . . .
C28 C 0.4027(9) 0.9989(6) 0.8534(7) 0.116(3) Uani 1 1 d . . . . .
H28 H 0.437414 1.072114 0.846364 0.140 Uiso 1 1 calc R . . . .
F4 F 0.9455(7) 0.9806(6) 0.8720(7) 0.204(3) Uani 1 1 d . . . . .
C7 C 0.0682(8) 0.3367(8) 0.1673(5) 0.123(3) Uani 1 1 d . . . . .
H7A H 0.005682 0.355273 0.159796 0.184 Uiso 1 1 calc GR . . . .
H7B H 0.031332 0.250798 0.138796 0.184 Uiso 1 1 calc GR . . . .
H7C H 0.115844 0.369407 0.127719 0.184 Uiso 1 1 calc GR . . . .
F1 F 1.0246(5) 1.0804(7) 0.7754(5) 0.190(3) Uani 1 1 d . . . . .
C27 C 0.3430(10) 0.9829(7) 0.9220(8) 0.135(3) Uani 1 1 d . . . . .
H27 H 0.338820 1.045980 0.963346 0.162 Uiso 1 1 calc R . . . .
C14 C 0.0347(9) 0.8981(8) 0.5188(8) 0.123(3) Uani 1 1 d . . . . .
H14A H 0.083009 0.959537 0.497638 0.184 Uiso 1 1 calc GR . . . .
H14B H 0.035095 0.935084 0.588253 0.184 Uiso 1 1 calc GR . . . .
H14C H -0.047621 0.849053 0.465640 0.184 Uiso 1 1 calc GR . . . .
F7 F 0.5048(7) 0.3971(7) 0.6364(5) 0.169(3) Uani 1 1 d . . . . .
F8 F 0.5757(6) 0.2856(6) 0.6747(5) 0.161(2) Uani 1 1 d . . . . .
F9 F 0.504(2) 0.2737(16) 0.7987(13) 0.437(13) Uani 1 1 d . . . . .
F11 F 0.5971(18) 0.4408(9) 0.8068(7) 0.364(10) Uani 1 1 d . . . . .
H1 H 0.437(5) 0.515(5) 0.631(5) 0.080(16) Uiso 1 1 d . . . . .
F10 F 0.393(2) 0.3568(19) 0.7534(13) 0.459(13) Uani 1 1 d . . . . .
F12 F 0.3502(15) 0.2096(12) 0.6279(13) 0.334(7) Uani 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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
N2 Ru01 N6 83.60(11) . . n
N2 Ru01 N3 171.42(11) . . n
N2 Ru01 N5 99.05(12) . . n
N6 Ru01 N5 77.87(13) . . y
N3 Ru01 N6 96.79(12) . . n
N3 Ru01 N5 89.39(12) . . n
N4 Ru01 N2 103.01(12) . . n
N4 Ru01 N6 167.83(12) . . n
N4 Ru01 N3 78.22(12) . . y
N4 Ru01 N5 90.89(13) . . n
N1 Ru01 N2 77.42(13) . . y
N1 Ru01 N6 101.96(13) . . n
N1 Ru01 N3 94.15(13) . . n
N1 Ru01 N4 89.55(13) . . n
N1 Ru01 N5 176.44(12) . . n
F7 P2 F8 94.3(3) . . n
F7 P2 F9 174.9(9) . . n
F7 P2 F10 95.8(4) . . n
F7 P2 F12 90.4(6) . . n
F8 P2 F9 85.1(5) . . n
F8 P2 F10 159.6(8) . . n
F8 P2 F12 95.6(5) . . n
F9 P2 F10 83.2(7) . . n
F9 P2 F12 84.7(10) . . n
F11 P2 F7 101.5(6) . . n
F11 P2 F8 103.8(9) . . n
F11 P2 F9 83.5(9) . . n
F11 P2 F10 91.5(9) . . n
F11 P2 F12 156.3(9) . . n
F10 P2 F12 66.7(9) . . n
F2 P1 F6 90.5(3) . . n
F2 P1 F3 89.1(3) . . n
F2 P1 F4 178.1(4) . . n
F2 P1 F1 89.4(4) . . n
F5 P1 F2 91.3(3) . . n
F5 P1 F6 177.2(4) . . n
F5 P1 F3 93.1(3) . . n
F5 P1 F4 90.4(4) . . n
F5 P1 F1 86.5(3) . . n
F6 P1 F3 89.1(4) . . n
F6 P1 F1 91.4(4) . . n
F3 P1 F1 178.5(4) . . n
F4 P1 F6 87.8(4) . . n
F4 P1 F3 91.6(4) . . n
F4 P1 F1 89.9(5) . . n
C8 N2 Ru01 122.1(2) . . n
C2 N2 Ru01 115.9(2) . . n
C2 N2 C8 120.5(3) . . n
C34 N6 Ru01 125.0(3) . . n
C34 N6 C30 118.5(3) . . n
C30 N6 Ru01 116.2(3) . . n
C19 N3 Ru01 115.9(2) . . n
C19 N3 C15 119.1(3) . . n
C15 N3 Ru01 125.0(2) . . n
C20 N4 Ru01 116.0(2) . . n
C24 N4 Ru01 125.8(3) . . n
C24 N4 C20 118.0(3) . . n
C1 N1 Ru01 118.5(3) . . y
C29 N5 Ru01 114.7(3) . . n
C25 N5 Ru01 126.3(3) . . n
C25 N5 C29 119.1(4) . . n
C9 C8 N2 119.8(3) . . n
C9 C8 C13 119.6(3) . . n
C13 C8 N2 120.4(3) . . n
N2 C2 C1 113.3(3) . . y
N2 C2 C3 127.8(4) . . n
C3 C2 C1 118.8(3) . . n
N4 C20 C19 114.3(3) . . n
N4 C20 C21 121.8(4) . . n
C21 C20 C19 123.9(4) . . n
N6 C34 C33 121.4(4) . . n
N3 C19 C20 114.5(3) . . n
N3 C19 C18 120.9(4) . . n
C18 C19 C20 124.6(4) . . n
N6 C30 C29 115.0(3) . . n
N6 C30 C31 121.3(4) . . n
C31 C30 C29 123.8(4) . . n
C17 C16 C15 118.9(4) . . n
N3 C15 C16 121.6(4) . . n
C8 C9 C10 120.1(4) . . n
N1 C1 C2 114.2(3) . . y
N1 C1 C6 126.6(4) . . n
C6 C1 C2 119.2(4) . . n
N5 C29 C30 116.2(3) . . n
N5 C29 C28 120.1(5) . . n
C28 C29 C30 123.7(5) . . n
C17 C18 C19 119.6(4) . . n
N4 C24 C23 122.5(4) . . n
C22 C23 C24 119.0(4) . . n
C4 C3 C2 120.1(4) . . n
C20 C21 C22 119.0(4) . . n
C18 C17 C16 119.8(4) . . n
C23 C22 C21 119.5(4) . . n
C12 C13 C8 119.7(4) . . n
C32 C31 C30 119.2(5) . . n
C3 C4 C5 119.6(4) . . n
C3 C4 C7 122.7(6) . . n
C5 C4 C7 117.7(5) . . n
N5 C25 C26 122.6(5) . . n
C32 C33 C34 120.5(5) . . n
C11 C12 C13 121.4(4) . . n
C33 C32 C31 119.2(4) . . n
C5 C6 C1 119.1(5) . . n
C9 C10 C11 120.9(4) . . n
C27 C26 C25 118.3(6) . . n
C12 C11 C10 118.3(4) . . n
C12 C11 C14 120.6(5) . . n
C10 C11 C14 121.1(6) . . n
C6 C5 C4 122.8(4) . . n
C27 C28 C29 119.9(6) . . n
C26 C27 C28 119.9(5) . . n
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
Ru01 N2 2.055(3) . y
Ru01 N6 2.075(3) . y
Ru01 N3 2.069(3) . y
Ru01 N4 2.046(3) . y
Ru01 N1 1.987(3) . y
Ru01 N5 2.103(3) . y
P2 F7 1.474(5) . n
P2 F8 1.536(6) . n
P2 F9 1.640(9) . n
P2 F11 1.335(11) . n
P2 F10 1.786(15) . n
P2 F12 1.891(17) . n
P1 F2 1.560(5) . n
P1 F5 1.546(4) . n
P1 F6 1.578(5) . n
P1 F3 1.578(6) . n
P1 F4 1.566(5) . n
P1 F1 1.591(7) . n
N2 C8 1.431(4) . n
N2 C2 1.327(5) . y
N6 C34 1.340(5) . n
N6 C30 1.358(5) . n
N3 C19 1.348(5) . n
N3 C15 1.350(5) . n
N4 C20 1.361(5) . n
N4 C24 1.346(5) . n
N1 C1 1.310(5) . y
N5 C29 1.357(5) . n
N5 C25 1.332(5) . n
C8 C9 1.376(5) . n
C8 C13 1.387(5) . n
C2 C1 1.458(5) . y
C2 C3 1.424(5) . n
C20 C19 1.478(5) . n
C20 C21 1.379(6) . n
C34 C33 1.384(7) . n
C19 C18 1.381(5) . n
C30 C29 1.453(6) . n
C30 C31 1.388(6) . n
C16 C15 1.381(6) . n
C16 C17 1.368(7) . n
C9 C10 1.383(6) . n
C1 C6 1.431(6) . n
C29 C28 1.386(7) . n
C18 C17 1.367(7) . n
C24 C23 1.377(6) . n
C23 C22 1.373(8) . n
C3 C4 1.360(7) . n
C21 C22 1.383(7) . n
C13 C12 1.382(6) . n
C31 C32 1.377(8) . n
C4 C5 1.452(8) . n
C4 C7 1.504(8) . n
C25 C26 1.382(7) . n
C33 C32 1.342(8) . n
C12 C11 1.377(8) . n
C6 C5 1.331(8) . n
C10 C11 1.387(7) . n
C26 C27 1.363(10) . n
C11 C14 1.516(7) . n
C28 C27 1.365(11) . n
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 -0.171 -0.005 0.233 24.5 1.0 ?
2 0.000 0.500 0.000 165.5 35.3 ?
3 0.171 0.005 0.767 24.5 1.0 ?
