#------------------------------------------------------------------------------
#$Date: 2020-03-27 01:49:44 +0200 (Fri, 27 Mar 2020) $
#$Revision: 249743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134553.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_4134553
loop_
_publ_author_name
'Karges, Johannes'
'Heinemann, Franz'
'Jakubaszek, Marta'
'Maschietto, Federica'
'Subecz, Chloé'
'Dotou, Mazzarine'
'Vinck, Robin'
'Blacque, Olivier'
'Tharaud, Mickaël'
'Goud, Bruno'
'Viñuelas Zahı Nos, Emilio'
'Spingler, Bernhard'
'Ciofini, Ilaria'
'Gasser, Gilles'
_publ_section_title
;
 Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl
 Complexes as Photosensitizers for Photodynamic Therapy.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13620
_journal_year                    2020
_chemical_formula_moiety
'C36 H28 N6 Ru, 2(F6 P), C5 H10 O, 0.25(H2 O)'
_chemical_formula_sum            'C41 H38.5 F12 N6 O1.25 P2 Ru'
_chemical_formula_weight         1026.29
_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             2019-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                79.9877(16)
_cell_angle_beta                 75.692(2)
_cell_angle_gamma                62.241(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8029(3)
_cell_length_b                   13.1575(2)
_cell_length_c                   16.2010(4)
_cell_measurement_reflns_used    27417
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      76.3990
_cell_measurement_theta_min      3.8000
_cell_volume                     2334.63(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -70.00  30.00   0.80    5.00    --  -41.69  57.00 -30.00  125
  2  ω    -96.00  -2.40   0.80    5.00    --  -41.69 125.00 -30.00  117
  3  ω   -116.00 -17.60   0.80    5.00    --  -41.69 -37.00  60.00  123
  4  ω    -66.00  32.40   0.80    5.00    --  -41.69  37.00-120.00  123
  5  ω     23.00  97.40   0.80    5.00    --   41.69-125.00-150.00   93
  6  ω     36.00 116.00   0.80   20.00    --  112.00-112.00 149.00  100
  7  ω    100.00 178.40   0.80   20.00    --  112.00 111.00-180.00   98
  8  ω     36.00 116.00   0.80   20.00    --  112.00-111.00   0.00  100
  9  ω     86.00 178.00   0.80   20.00    --  112.00  45.00-120.00  115
 10  ω     40.00 138.40   0.80   20.00    --  112.00 -45.00-120.00  123
 11  ω     29.00 109.00   0.80   20.00    --  112.00 -94.00-180.00  100
 12  ω     36.00 116.00   0.80   20.00    --  112.00-111.00  60.00  100
 13  ω     84.00 178.40   0.80   20.00    --  112.00  30.00   0.00  118
 14  ω     29.00 109.00   0.80   20.00    --  112.00 -94.00 150.00  100
 15  ω     29.00 109.00   0.80   20.00    --  112.00 -94.00 120.00  100
 16  ω     29.00 109.00   0.80   20.00    --  112.00 -94.00  90.00  100
 17  ω     36.00 116.00   0.80   20.00    --  112.00-111.00-120.00  100
 18  ω     84.00 178.40   0.80   20.00    --  112.00  30.00 -60.00  118
 19  ω     29.00 109.00   0.80   20.00    --  112.00 -94.00-150.00  100
 20  ω     36.00 116.00   0.80   20.00    --  112.00-111.00  30.00  100
 21  ω     36.00 116.00   0.80   20.00    --  112.00-111.00 -30.00  100
 22  ω     80.00 178.40   0.80   20.00    --  112.00  77.00-180.00  123
 23  ω     40.00 140.00   0.80   20.00    --  112.00 -61.00 150.00  125
 24  ω     58.00 150.80   0.80   20.00    --  112.00 178.00 -30.00  116
 25  ω     58.00 150.80   0.80   20.00    --  112.00 178.00-180.00  116
 26  ω     30.00 164.40   0.80   20.00    --  112.00 -15.00  30.00  168
 27  ω   -118.00 -10.00   0.80    5.00    --  -41.69 -77.00-120.00  135
 28  ω   -118.00 -10.00   0.80    5.00    --  -41.69 -77.00  60.00  135
 29  ω   -118.00 -10.00   0.80    5.00    --  -41.69 -77.00 -30.00  135
 30  ω     14.00 114.00   0.80    5.00    --   41.69  57.00-180.00  125
 31  ω      1.00  82.60   0.80    5.00    --   41.69 -99.00 120.00  102
 32  ω      9.00 117.00   0.80    5.00    --   41.69  77.00-120.00  135
 33  ω     84.00 178.40   0.80   20.00    --  112.00  30.00 120.00  118
 34  ω     80.00 178.40   0.80   20.00    --  112.00  77.00   0.00  123
 35  ω     84.00 178.40   0.80   20.00    --  112.00  61.00 150.00  118
 36  ω     83.00 103.00   0.80   20.00    --  112.00  61.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0001455000
_diffrn_orient_matrix_UB_12      0.0124141000
_diffrn_orient_matrix_UB_13      0.0928514000
_diffrn_orient_matrix_UB_21      -0.1301644000
_diffrn_orient_matrix_UB_22      0.0147559000
_diffrn_orient_matrix_UB_23      0.0266235000
_diffrn_orient_matrix_UB_31      0.0473813000
_diffrn_orient_matrix_UB_32      -0.1312158000
_diffrn_orient_matrix_UB_33      0.0185910000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0130
_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       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_min         3.805
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       plate
_exptl_crystal_F_000             1037
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         9539
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1094P)²+1.6784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8928
_reflns_number_total             9539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13620_si_003.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C41 H38.50 F12 N6 O1.25 P2 Ru'
_cod_database_code               4134553
_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   0.886
_shelx_estimated_absorpt_t_min   0.295
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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, All O(H,H) groups
2. Restrained distances
 C37A-C38A = C38A-C39A = C39A-C40A = C40A-C41A
 1.54 with sigma of 0.005
 C37B-C38B = C38B-C39B = C39B-C40B = C40B-C41B
 1.54 with sigma of 0.005
 O1B-C37B = O1B-C41B = O1A-C37A = O1A-C41A
 1.45 with sigma of 0.005
 C42A-C43A = C43A-C44A = C44A-C45A = C45A-C46A
 1.54 with sigma of 0.005
 C42B-C43B = C43B-C44B = C44B-C45B = C45B-C46B
 1.54 with sigma of 0.005
 O2B-C42B = O2B-C46B = O2A-C42A = O2A-C46A
 1.45 with sigma of 0.005
 O1B-C38B = O1B-C40B = O1A-C38A = O1A-C40A
 2.46 with sigma of 0.01
 O2B-C43B = O2B-C45B = O2A-C43A = O2A-C45A
 2.46 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C38B) = Uiso(C39A) = Uiso(C40B) = Uiso(C41A) = Uiso(C37A) = Uiso(O1B) =
Uiso(C37B) = Uiso(C38A) = Uiso(C39B) = Uiso(C40A) = Uiso(C41B) = Uiso(O1A)
Uiso(C42A) = Uiso(C43A) = Uiso(C44B) = Uiso(C45B) = Uiso(C46B) = Uiso(O2A) =
Uiso(O2B) = Uiso(C46A) = Uiso(C44A) = Uiso(C43B) = Uiso(C45A) = Uiso(C42B)
4. Rigid body (RIGU) restrains
 F10A, F10B, F11A, F11B, F12A, F12B, P3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F7, F8, F9, P2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=FVAR(1)
 Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=
 Sof(H39C)=Sof(H39D)=Sof(C40B)=Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41C)=
 Sof(H41D)=Sof(O1B)=0.5*(1-FVAR(3))
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=
 Sof(H39A)=Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=
 Sof(H41B)=Sof(O1A)=0.5*FVAR(3)
 Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=Sof(C44B)=
 Sof(H44C)=Sof(H44D)=Sof(C45B)=Sof(H45C)=Sof(H45D)=Sof(C46B)=Sof(H46C)=
 Sof(H46D)=Sof(O2B)=0.5*(1-FVAR(4))
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=
 Sof(H44A)=Sof(H44B)=Sof(C45A)=Sof(H45A)=Sof(H45B)=Sof(C46A)=Sof(H46A)=
 Sof(H46B)=Sof(O2A)=0.5*FVAR(4)
 Fixed Sof: O3(0.25) H3A(0.25) H3B(0.25)
 Fixed X: H3A(0.20702) H3B(0.244579)
 Fixed Y: H3A(0.92809) H3B(0.9635)
 Fixed Z: H3A(0.56901) H3B(0.627331)
6.a Secondary CH2 refined with riding coordinates:
 C37A(H37A,H37B), C37B(H37C,H37D), C38A(H38A,H38B), C38B(H38C,H38D), C39A(H39A,
 H39B), C39B(H39C,H39D), C40A(H40A,H40B), C40B(H40C,H40D), C41A(H41A,H41B),
 C41B(H41C,H41D), C42A(H42A,H42B), C42B(H42C,H42D), C43A(H43A,H43B), C43B(H43C,
 H43D), C44A(H44A,H44B), C44B(H44C,H44D), C45A(H45A,H45B), C45B(H45C,H45D),
 C46A(H46A,H46B), C46B(H46C,H46D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 1.442
_oxdiff_exptl_absorpt_empirical_full_min 0.637
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
C1 C 0.4870(3) 0.2225(3) 0.9482(2) 0.0440(6) Uani 1 1 d . . . . .
H1 H 0.520384 0.263393 0.967148 0.053 Uiso 1 1 calc R . . . .
C2 C 0.4077(3) 0.1892(3) 1.0066(2) 0.0474(7) Uani 1 1 d . . . . .
H2 H 0.386466 0.208496 1.064249 0.057 Uiso 1 1 calc R . . . .
C3 C 0.3590(3) 0.1273(3) 0.9810(2) 0.0465(7) Uani 1 1 d . . . . .
C4 C 0.3960(3) 0.0989(3) 0.8966(2) 0.0454(7) Uani 1 1 d . . . . .
H4 H 0.366882 0.054681 0.877038 0.054 Uiso 1 1 calc R . . . .
C5 C 0.4753(3) 0.1349(3) 0.84077(19) 0.0400(6) Uani 1 1 d . . . . .
C6 C 0.5191(3) 0.1075(3) 0.75036(19) 0.0426(6) Uani 1 1 d . . . . .
C7 C 0.5048(4) 0.0262(3) 0.7174(2) 0.0510(8) Uani 1 1 d . . . . .
H7 H 0.460753 -0.011989 0.752695 0.061 Uiso 1 1 calc R . . . .
C8 C 0.5543(4) -0.0006(3) 0.6325(2) 0.0559(8) Uani 1 1 d . . . . .
C9 C 0.6161(4) 0.0590(4) 0.5845(2) 0.0568(9) Uani 1 1 d . . . . .
H9 H 0.651470 0.043608 0.526451 0.068 Uiso 1 1 calc R . . . .
C10 C 0.6269(3) 0.1410(3) 0.6202(2) 0.0516(8) Uani 1 1 d . . . . .
H10 H 0.668575 0.181667 0.585304 0.062 Uiso 1 1 calc R . . . .
C11 C 0.2683(4) 0.0944(4) 1.0420(3) 0.0648(10) Uani 1 1 d . . . . .
H11A H 0.188098 0.159495 1.045035 0.097 Uiso 1 1 calc GR . . . .
H11B H 0.289221 0.073833 1.098771 0.097 Uiso 1 1 calc GR . . . .
H11C H 0.268366 0.028282 1.021756 0.097 Uiso 1 1 calc GR . . . .
C12 C 0.5419(6) -0.0929(5) 0.5981(3) 0.0788(14) Uani 1 1 d . . . . .
H12A H 0.550028 -0.156310 0.641950 0.118 Uiso 1 1 calc GR . . . .
H12B H 0.604776 -0.121719 0.547590 0.118 Uiso 1 1 calc GR . . . .
H12C H 0.462726 -0.060725 0.582473 0.118 Uiso 1 1 calc GR . . . .
C13 C 0.3479(3) 0.4475(3) 0.7892(2) 0.0509(7) Uani 1 1 d . . . . .
H13 H 0.331504 0.402034 0.838237 0.061 Uiso 1 1 calc R . . . .
C14 C 0.2528(4) 0.5500(4) 0.7656(3) 0.0617(9) Uani 1 1 d . . . . .
H14 H 0.173835 0.573139 0.798498 0.074 Uiso 1 1 calc R . . . .
C15 C 0.2743(4) 0.6161(4) 0.6954(3) 0.0633(10) Uani 1 1 d . . . . .
H15 H 0.210026 0.684755 0.678276 0.076 Uiso 1 1 calc R . . . .
C16 C 0.3907(4) 0.5828(3) 0.6486(2) 0.0562(9) Uani 1 1 d . . . . .
C17 C 0.4816(3) 0.4786(3) 0.6757(2) 0.0457(7) Uani 1 1 d . . . . .
C18 C 0.6023(3) 0.4402(3) 0.6313(2) 0.0476(7) Uani 1 1 d . . . . .
C19 C 0.6329(4) 0.5037(4) 0.5576(3) 0.0614(9) Uani 1 1 d . . . . .
C20 C 0.5384(5) 0.6101(4) 0.5306(3) 0.0764(13) Uani 1 1 d . . . . .
H20 H 0.556991 0.654280 0.481499 0.092 Uiso 1 1 calc R . . . .
C21 C 0.4240(5) 0.6478(4) 0.5742(3) 0.0725(12) Uani 1 1 d . . . . .
H21 H 0.363832 0.718675 0.555571 0.087 Uiso 1 1 calc R . . . .
C22 C 0.7530(5) 0.4581(4) 0.5149(3) 0.0709(12) Uani 1 1 d . . . . .
H22 H 0.776775 0.497412 0.464572 0.085 Uiso 1 1 calc R . . . .
C23 C 0.8355(4) 0.3575(4) 0.5459(3) 0.0680(11) Uani 1 1 d . . . . .
H23 H 0.917055 0.326226 0.517281 0.082 Uiso 1 1 calc R . . . .
C24 C 0.7998(3) 0.2998(3) 0.6203(2) 0.0550(8) Uani 1 1 d . . . . .
H24 H 0.858822 0.230254 0.641645 0.066 Uiso 1 1 calc R . . . .
C25 C 0.6028(3) 0.4464(3) 0.8723(2) 0.0452(7) Uani 1 1 d . . . . .
H25 H 0.529375 0.497995 0.854291 0.054 Uiso 1 1 calc R . . . .
C26 C 0.6460(3) 0.4855(3) 0.9255(3) 0.0516(8) Uani 1 1 d . . . . .
H26 H 0.601781 0.562074 0.942811 0.062 Uiso 1 1 calc R . . . .
C27 C 0.7513(3) 0.4138(3) 0.9526(3) 0.0526(8) Uani 1 1 d . . . . .
H27 H 0.780641 0.440045 0.988708 0.063 Uiso 1 1 calc R . . . .
C28 C 0.8154(3) 0.3014(3) 0.9266(2) 0.0476(7) Uani 1 1 d . . . . .
C29 C 0.7669(3) 0.2680(3) 0.87277(19) 0.0386(6) Uani 1 1 d . . . . .
C30 C 0.8282(3) 0.1556(3) 0.8435(2) 0.0418(6) Uani 1 1 d . . . . .
C31 C 0.9383(3) 0.0764(3) 0.8679(2) 0.0515(8) Uani 1 1 d . . . . .
C32 C 0.9854(3) 0.1121(4) 0.9222(3) 0.0600(9) Uani 1 1 d . . . . .
H32 H 1.059591 0.059666 0.938859 0.072 Uiso 1 1 calc R . . . .
C33 C 0.9266(3) 0.2187(4) 0.9505(3) 0.0583(9) Uani 1 1 d . . . . .
H33 H 0.959995 0.239511 0.987217 0.070 Uiso 1 1 calc R . . . .
C34 C 0.9955(3) -0.0330(3) 0.8350(3) 0.0614(10) Uani 1 1 d . . . . .
H34 H 1.069455 -0.089594 0.849849 0.074 Uiso 1 1 calc R . . . .
C35 C 0.9442(4) -0.0566(3) 0.7822(3) 0.0636(10) Uani 1 1 d . . . . .
H35 H 0.983150 -0.129955 0.759396 0.076 Uiso 1 1 calc R . . . .
C36 C 0.8343(3) 0.0255(3) 0.7605(2) 0.0522(8) Uani 1 1 d . . . . .
H36 H 0.800372 0.006278 0.723264 0.063 Uiso 1 1 calc R . . . .
N1 N 0.5187(2) 0.1992(2) 0.86534(16) 0.0387(5) Uani 1 1 d . . . . .
N2 N 0.5808(3) 0.1654(2) 0.70238(17) 0.0423(6) Uani 1 1 d . . . . .
N3 N 0.4604(2) 0.4113(2) 0.74537(17) 0.0423(5) Uani 1 1 d . . . . .
N4 N 0.6856(3) 0.3391(2) 0.66242(17) 0.0439(6) Uani 1 1 d . . . . .
N5 N 0.6605(2) 0.3402(2) 0.84601(16) 0.0372(5) Uani 1 1 d . . . . .
N6 N 0.7761(2) 0.1299(2) 0.79075(17) 0.0410(5) Uani 1 1 d . . . . .
Ru1 Ru 0.61390(2) 0.26432(2) 0.76865(2) 0.03700(10) Uani 1 1 d . . . . .
C37A C 1.104(2) 0.2563(15) 0.3387(9) 0.0632(11) Uiso 0.199(4) 1 d D . . A 1
H37A H 1.027583 0.249815 0.352001 0.076 Uiso 0.199(4) 1 calc R . . A 1
H37B H 1.169848 0.177829 0.344800 0.076 Uiso 0.199(4) 1 calc R . . A 1
C37B C 1.0575(10) 0.3026(12) 0.3276(8) 0.0632(11) Uiso 0.301(4) 1 d D . . A 2
H37C H 0.994100 0.334566 0.292780 0.076 Uiso 0.301(4) 1 calc R . . A 2
H37D H 1.049683 0.237398 0.364914 0.076 Uiso 0.301(4) 1 calc R . . A 2
C38A C 1.123(2) 0.3038(18) 0.2458(8) 0.0632(11) Uiso 0.199(4) 1 d D . . A 1
H38A H 1.157846 0.238637 0.209013 0.076 Uiso 0.199(4) 1 calc R . . A 1
H38B H 1.042920 0.357257 0.232371 0.076 Uiso 0.199(4) 1 calc R . . A 1
C38B C 1.1802(11) 0.2564(10) 0.2678(8) 0.0632(11) Uiso 0.301(4) 1 d D . . A 2
H38C H 1.237700 0.189813 0.298135 0.076 Uiso 0.301(4) 1 calc R . . A 2
H38D H 1.172876 0.227503 0.218009 0.076 Uiso 0.301(4) 1 calc R . . A 2
C39A C 1.2023(19) 0.3669(17) 0.2196(12) 0.0632(11) Uiso 0.199(4) 1 d D . . A 1
H39A H 1.288113 0.310352 0.211663 0.076 Uiso 0.199(4) 1 calc R . . A 1
H39B H 1.187000 0.412668 0.164726 0.076 Uiso 0.199(4) 1 calc R . . A 1
C39B C 1.2335(14) 0.3415(11) 0.2348(8) 0.0632(11) Uiso 0.301(4) 1 d D . . A 2
H39C H 1.188854 0.398418 0.192166 0.076 Uiso 0.301(4) 1 calc R . . A 2
H39D H 1.318622 0.300030 0.206669 0.076 Uiso 0.301(4) 1 calc R . . A 2
C40A C 1.174(2) 0.4465(16) 0.2889(9) 0.0632(11) Uiso 0.199(4) 1 d D . . A 1
H40A H 1.112516 0.523137 0.272090 0.076 Uiso 0.199(4) 1 calc R . . A 1
H40B H 1.247658 0.455050 0.285613 0.076 Uiso 0.199(4) 1 calc R . . A 1
C40B C 1.2250(10) 0.4030(12) 0.3096(8) 0.0632(11) Uiso 0.301(4) 1 d D . . A 2
H40C H 1.255521 0.461213 0.287858 0.076 Uiso 0.301(4) 1 calc R . . A 2
H40D H 1.276654 0.346447 0.348842 0.076 Uiso 0.301(4) 1 calc R . . A 2
C41A C 1.130(2) 0.4205(16) 0.3835(8) 0.0632(11) Uiso 0.199(4) 1 d D . . A 1
H41A H 1.193047 0.404447 0.415605 0.076 Uiso 0.199(4) 1 calc R . . A 1
H41B H 1.057696 0.489936 0.405621 0.076 Uiso 0.199(4) 1 calc R . . A 1
C41B C 1.0960(10) 0.4623(9) 0.3590(9) 0.0632(11) Uiso 0.301(4) 1 d D . . A 2
H41C H 1.097230 0.488582 0.412272 0.076 Uiso 0.301(4) 1 calc R . . A 2
H41D H 1.049352 0.531196 0.324260 0.076 Uiso 0.301(4) 1 calc R . . A 2
O1A O 1.1007(14) 0.3252(11) 0.3996(7) 0.0632(11) Uiso 0.199(4) 1 d D . . A 1
O1B O 1.0364(8) 0.3893(8) 0.3803(6) 0.0632(11) Uiso 0.301(4) 1 d D . . A 2
C42A C 1.1990(12) 0.3111(9) 0.7233(6) 0.0634(11) Uiso 0.324(4) 1 d D . . B 1
H42A H 1.121748 0.380326 0.720070 0.076 Uiso 0.324(4) 1 calc R . . B 1
H42B H 1.237201 0.323510 0.764348 0.076 Uiso 0.324(4) 1 calc R . . B 1
C42B C 1.162(2) 0.3484(18) 0.7295(9) 0.0634(11) Uiso 0.176(4) 1 d D . . B 2
H42C H 1.095276 0.421480 0.751209 0.076 Uiso 0.176(4) 1 calc R . . B 2
H42D H 1.232044 0.331167 0.754419 0.076 Uiso 0.176(4) 1 calc R . . B 2
C43A C 1.1749(13) 0.2054(11) 0.7553(7) 0.0634(11) Uiso 0.324(4) 1 d D . . B 1
H43A H 1.251486 0.137466 0.762924 0.076 Uiso 0.324(4) 1 calc R . . B 1
H43B H 1.119911 0.219158 0.811541 0.076 Uiso 0.324(4) 1 calc R . . B 1
C43B C 1.124(2) 0.251(2) 0.7576(11) 0.0634(11) Uiso 0.176(4) 1 d D . . B 2
H43C H 1.053667 0.275521 0.805385 0.076 Uiso 0.176(4) 1 calc R . . B 2
H43D H 1.190291 0.182415 0.778648 0.076 Uiso 0.176(4) 1 calc R . . B 2
C44A C 1.1192(12) 0.1806(13) 0.6927(6) 0.0634(11) Uiso 0.324(4) 1 d D . . B 1
H44A H 1.031866 0.232356 0.701994 0.076 Uiso 0.324(4) 1 calc R . . B 1
H44B H 1.129568 0.100401 0.704647 0.076 Uiso 0.324(4) 1 calc R . . B 1
C44B C 1.0901(19) 0.219(2) 0.6846(12) 0.0634(11) Uiso 0.176(4) 1 d D . . B 2
H44C H 1.023780 0.286647 0.662387 0.076 Uiso 0.176(4) 1 calc R . . B 2
H44D H 1.063966 0.157361 0.704918 0.076 Uiso 0.176(4) 1 calc R . . B 2
C45A C 1.1750(12) 0.1970(11) 0.5989(7) 0.0634(11) Uiso 0.324(4) 1 d D . . B 1
H45A H 1.247215 0.124589 0.582365 0.076 Uiso 0.324(4) 1 calc R . . B 1
H45B H 1.116663 0.211223 0.562954 0.076 Uiso 0.324(4) 1 calc R . . B 1
C45B C 1.2038(19) 0.1764(15) 0.6142(15) 0.0634(11) Uiso 0.176(4) 1 d D . . B 2
H45C H 1.262426 0.099423 0.633130 0.076 Uiso 0.176(4) 1 calc R . . B 2
H45D H 1.182144 0.168178 0.562006 0.076 Uiso 0.176(4) 1 calc R . . B 2
C46A C 1.2110(12) 0.2956(10) 0.5799(7) 0.0634(11) Uiso 0.324(4) 1 d D . . B 1
H46A H 1.261389 0.289576 0.522025 0.076 Uiso 0.324(4) 1 calc R . . B 1
H46B H 1.137596 0.369734 0.580019 0.076 Uiso 0.324(4) 1 calc R . . B 1
C46B C 1.2635(17) 0.2583(16) 0.5926(15) 0.0634(11) Uiso 0.176(4) 1 d D . . B 2
H46C H 1.344143 0.218315 0.607886 0.076 Uiso 0.176(4) 1 calc R . . B 2
H46D H 1.273869 0.278849 0.530370 0.076 Uiso 0.176(4) 1 calc R . . B 2
O2A O 1.2762(8) 0.2959(8) 0.6404(5) 0.0634(11) Uiso 0.324(4) 1 d D . . B 1
O2B O 1.1927(14) 0.3618(11) 0.6376(8) 0.0634(11) Uiso 0.176(4) 1 d D . . B 2
F1 F 0.2732(3) 0.8857(3) 0.9153(3) 0.0999(11) Uani 1 1 d . . . . .
F2 F 0.3136(4) 0.8893(3) 0.7723(3) 0.1153(14) Uani 1 1 d . . . . .
F3 F 0.2540(2) 0.7596(2) 0.8514(2) 0.0829(8) Uani 1 1 d . . . . .
F4 F 0.4449(3) 0.6990(3) 0.77974(19) 0.0844(8) Uani 1 1 d . . . . .
F5 F 0.4046(2) 0.6997(2) 0.92226(17) 0.0681(6) Uani 1 1 d . . . . .
F6 F 0.4646(3) 0.8266(2) 0.8441(2) 0.0787(7) Uani 1 1 d . . . . .
P1 P 0.35877(8) 0.79373(8) 0.84606(7) 0.0540(2) Uani 1 1 d . . . . .
F10A F 1.076(3) -0.021(2) 0.4124(15) 0.136(10) Uani 0.180(12) 1 d . U . C 2
F10B F 1.0849(7) 0.0444(8) 0.4361(5) 0.159(3) Uani 0.820(12) 1 d . U . C 1
F11A F 0.953(4) 0.117(3) 0.438(2) 0.149(8) Uani 0.180(12) 1 d . U . C 2
F11B F 0.8837(6) 0.1135(5) 0.4818(4) 0.1159(19) Uani 0.820(12) 1 d . U . C 1
F12A F 1.057(2) 0.080(2) 0.5146(17) 0.116(7) Uani 0.180(12) 1 d . U . C 2
F12B F 1.0103(6) 0.0573(5) 0.5740(4) 0.127(3) Uani 0.820(12) 1 d . U . C 1
P3 P 1.000000 0.000000 0.500000 0.0857(6) Uani 1 2 d S TU P . .
F7 F 0.8580(3) 0.5690(4) 1.0183(3) 0.1239(15) Uani 1 1 d . U . . .
F8 F 0.9944(4) 0.4548(4) 0.9181(3) 0.1155(13) Uani 1 1 d . U . . .
F9 F 0.9885(4) 0.3913(4) 1.0552(3) 0.1145(12) Uani 1 1 d . U . . .
P2 P 1.000000 0.500000 1.000000 0.0738(5) Uani 1 2 d S TU P . .
O3 O 0.234(2) 0.908(2) 0.6163(15) 0.122(7) Uiso 0.25 1 d . . . . .
H3A H 0.207020 0.928090 0.569010 0.184 Uiso 0.25 1 d R . . . .
H3B H 0.244579 0.963500 0.627331 0.184 Uiso 0.25 1 d R . . . .
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'
O O 0.0492 0.0322 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0099
0 0 -1 0.0199
5 0 2 0.0550
3 5 0 0.1564
-5 -2 -2 0.0475
-4 5 -2 0.1460
-5 -3 -1 0.0735
0 -5 7 0.1284
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
C2 C1 H1 118.8 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C11 121.3(3) . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 C11 121.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 123.2(3) . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 114.6(3) . . ?
C7 C6 C5 123.3(3) . . ?
N2 C6 C5 114.5(3) . . ?
N2 C6 C7 122.1(3) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C12 120.1(4) . . ?
C9 C8 C7 116.6(3) . . ?
C9 C8 C12 123.3(4) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 118.7 . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 H10 118.7 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13 118.7 . . ?
N3 C13 H13 118.7 . . ?
N3 C13 C14 122.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 C21 124.3(4) . . ?
C17 C16 C21 118.2(4) . . ?
C16 C17 C18 120.3(3) . . ?
N3 C17 C16 123.0(3) . . ?
N3 C17 C18 116.7(3) . . ?
C19 C18 C17 120.8(3) . . ?
N4 C18 C17 116.7(3) . . ?
N4 C18 C19 122.5(4) . . ?
C18 C19 C20 118.1(4) . . ?
C22 C19 C18 117.6(4) . . ?
C22 C19 C20 124.3(4) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 119.2 . . ?
C20 C21 C16 121.6(4) . . ?
C20 C21 H21 119.2 . . ?
C19 C22 H22 120.1 . . ?
C23 C22 C19 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 118.8 . . ?
N4 C24 C23 122.5(4) . . ?
N4 C24 H24 118.8 . . ?
C26 C25 H25 118.6 . . ?
N5 C25 H25 118.6 . . ?
N5 C25 C26 122.8(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.3(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 117.5(3) . . ?
C27 C28 C33 124.4(3) . . ?
C29 C28 C33 118.1(3) . . ?
C28 C29 C30 120.2(3) . . ?
N5 C29 C28 123.1(3) . . ?
N5 C29 C30 116.6(3) . . ?
C31 C30 C29 120.1(3) . . ?
N6 C30 C29 116.9(3) . . ?
N6 C30 C31 123.0(3) . . ?
C30 C31 C32 118.6(3) . . ?
C34 C31 C30 117.1(4) . . ?
C34 C31 C32 124.3(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C28 C33 H33 119.1 . . ?
C32 C33 C28 121.7(4) . . ?
C32 C33 H33 119.1 . . ?
C31 C34 H34 120.4 . . ?
C35 C34 C31 119.3(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.1 . . ?
N6 C36 C35 121.8(4) . . ?
N6 C36 H36 119.1 . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Ru1 126.3(2) . . ?
C5 N1 Ru1 115.7(2) . . ?
C6 N2 Ru1 115.6(2) . . ?
C10 N2 C6 117.3(3) . . ?
C10 N2 Ru1 126.4(2) . . ?
C13 N3 C17 117.5(3) . . ?
C13 N3 Ru1 129.1(2) . . ?
C17 N3 Ru1 113.4(2) . . ?
C18 N4 Ru1 113.7(2) . . ?
C24 N4 C18 117.8(3) . . ?
C24 N4 Ru1 128.5(3) . . ?
C25 N5 C29 117.1(3) . . ?
C25 N5 Ru1 129.4(2) . . ?
C29 N5 Ru1 113.5(2) . . ?
C30 N6 Ru1 113.4(2) . . ?
C36 N6 C30 117.7(3) . . ?
C36 N6 Ru1 128.9(3) . . ?
N1 Ru1 N2 78.82(10) . . ?
N1 Ru1 N3 93.08(11) . . ?
N1 Ru1 N4 170.71(11) . . ?
N1 Ru1 N5 96.54(10) . . ?
N1 Ru1 N6 91.60(10) . . ?
N2 Ru1 N3 92.46(11) . . ?
N2 Ru1 N5 171.15(10) . . ?
N2 Ru1 N6 92.85(11) . . ?
N4 Ru1 N2 95.80(11) . . ?
N4 Ru1 N3 79.50(11) . . ?
N4 Ru1 N5 89.75(10) . . ?
N4 Ru1 N6 96.25(11) . . ?
N5 Ru1 N3 95.33(10) . . ?
N5 Ru1 N6 79.67(10) . . ?
N6 Ru1 N3 173.51(10) . . ?
H37A C37A H37B 107.7 . . ?
C38A C37A H37A 108.8 . . ?
C38A C37A H37B 108.8 . . ?
O1A C37A H37A 108.8 . . ?
O1A C37A H37B 108.8 . . ?
O1A C37A C38A 114.0(8) . . ?
H37C C37B H37D 107.5 . . ?
C38B C37B H37C 108.5 . . ?
C38B C37B H37D 108.5 . . ?
O1B C37B H37C 108.5 . . ?
O1B C37B H37D 108.5 . . ?
O1B C37B C38B 114.9(7) . . ?
C37A C38A H38A 107.6 . . ?
C37A C38A H38B 107.6 . . ?
H38A C38A H38B 107.1 . . ?
C39A C38A C37A 118.7(14) . . ?
C39A C38A H38A 107.6 . . ?
C39A C38A H38B 107.6 . . ?
C37B C38B H38C 108.2 . . ?
C37B C38B H38D 108.2 . . ?
H38C C38B H38D 107.4 . . ?
C39B C38B C37B 116.3(10) . . ?
C39B C38B H38C 108.2 . . ?
C39B C38B H38D 108.2 . . ?
C38A C39A H39A 109.8 . . ?
C38A C39A H39B 109.8 . . ?
H39A C39A H39B 108.2 . . ?
C40A C39A C38A 109.5(15) . . ?
C40A C39A H39A 109.8 . . ?
C40A C39A H39B 109.8 . . ?
C38B C39B H39C 109.9 . . ?
C38B C39B H39D 109.9 . . ?
C38B C39B C40B 109.1(10) . . ?
H39C C39B H39D 108.3 . . ?
C40B C39B H39C 109.9 . . ?
C40B C39B H39D 109.9 . . ?
C39A C40A H40A 106.6 . . ?
C39A C40A H40B 106.6 . . ?
C39A C40A C41A 122.7(12) . . ?
H40A C40A H40B 106.6 . . ?
C41A C40A H40A 106.6 . . ?
C41A C40A H40B 106.6 . . ?
C39B C40B H40C 109.2 . . ?
C39B C40B H40D 109.2 . . ?
C39B C40B C41B 112.1(10) . . ?
H40C C40B H40D 107.9 . . ?
C41B C40B H40C 109.2 . . ?
C41B C40B H40D 109.2 . . ?
C40A C41A H41A 108.7 . . ?
C40A C41A H41B 108.7 . . ?
H41A C41A H41B 107.6 . . ?
O1A C41A C40A 114.1(8) . . ?
O1A C41A H41A 108.7 . . ?
O1A C41A H41B 108.7 . . ?
C40B C41B H41C 108.9 . . ?
C40B C41B H41D 108.9 . . ?
H41C C41B H41D 107.7 . . ?
O1B C41B C40B 113.4(7) . . ?
O1B C41B H41C 108.9 . . ?
O1B C41B H41D 108.9 . . ?
C37A O1A C41A 128.0(9) . . ?
C37B O1B C41B 123.7(8) . . ?
H42A C42A H42B 108.0 . . ?
C43A C42A H42A 109.4 . . ?
C43A C42A H42B 109.4 . . ?
O2A C42A H42A 109.4 . . ?
O2A C42A H42B 109.4 . . ?
O2A C42A C43A 111.1(6) . . ?
H42C C42B H42D 108.0 . . ?
C43B C42B H42C 109.4 . . ?
C43B C42B H42D 109.4 . . ?
O2B C42B H42C 109.4 . . ?
O2B C42B H42D 109.4 . . ?
O2B C42B C43B 111.2(7) . . ?
C42A C43A H43A 109.3 . . ?
C42A C43A H43B 109.3 . . ?
H43A C43A H43B 108.0 . . ?
C44A C43A C42A 111.4(10) . . ?
C44A C43A H43A 109.3 . . ?
C44A C43A H43B 109.3 . . ?
C42B C43B H43C 109.2 . . ?
C42B C43B H43D 109.2 . . ?
C42B C43B C44B 112.2(14) . . ?
H43C C43B H43D 107.9 . . ?
C44B C43B H43C 109.2 . . ?
C44B C43B H43D 109.2 . . ?
C43A C44A H44A 109.0 . . ?
C43A C44A H44B 109.0 . . ?
C43A C44A C45A 113.0(9) . . ?
H44A C44A H44B 107.8 . . ?
C45A C44A H44A 109.0 . . ?
C45A C44A H44B 109.0 . . ?
C43B C44B H44C 110.4 . . ?
C43B C44B H44D 110.4 . . ?
C43B C44B C45B 106.7(18) . . ?
H44C C44B H44D 108.6 . . ?
C45B C44B H44C 110.4 . . ?
C45B C44B H44D 110.4 . . ?
C44A C45A H45A 108.6 . . ?
C44A C45A H45B 108.6 . . ?
H45A C45A H45B 107.6 . . ?
C46A C45A C44A 114.5(9) . . ?
C46A C45A H45A 108.6 . . ?
C46A C45A H45B 108.6 . . ?
C44B C45B H45C 109.0 . . ?
C44B C45B H45D 109.0 . . ?
H45C C45B H45D 107.8 . . ?
C46B C45B C44B 112.8(13) . . ?
C46B C45B H45C 109.0 . . ?
C46B C45B H45D 109.0 . . ?
C45A C46A H46A 109.0 . . ?
C45A C46A H46B 109.0 . . ?
H46A C46A H46B 107.8 . . ?
O2A C46A C45A 113.0(7) . . ?
O2A C46A H46A 109.0 . . ?
O2A C46A H46B 109.0 . . ?
C45B C46B H46C 109.3 . . ?
C45B C46B H46D 109.3 . . ?
H46C C46B H46D 107.9 . . ?
O2B C46B C45B 111.7(8) . . ?
O2B C46B H46C 109.3 . . ?
O2B C46B H46D 109.3 . . ?
C46A O2A C42A 108.1(9) . . ?
C46B O2B C42B 117.2(15) . . ?
F2 P1 F1 89.9(2) . . ?
F2 P1 F3 91.44(19) . . ?
F2 P1 F4 92.0(2) . . ?
F2 P1 F5 178.3(2) . . ?
F2 P1 F6 90.37(18) . . ?
F3 P1 F1 89.27(18) . . ?
F3 P1 F4 90.46(17) . . ?
F3 P1 F5 89.64(16) . . ?
F3 P1 F6 177.98(19) . . ?
F4 P1 F1 178.1(2) . . ?
F4 P1 F5 89.30(16) . . ?
F4 P1 F6 90.36(17) . . ?
F5 P1 F1 88.79(18) . . ?
F6 P1 F1 89.84(18) . . ?
F6 P1 F5 88.53(15) . . ?
F10A P3 F10A 180.0 2_756 . ?
F10A P3 F11A 110.1(19) 2_756 . ?
F10A P3 F11A 69.9(19) . . ?
F10A P3 F12A 89.8(12) . . ?
F10A P3 F12A 90.2(12) 2_756 . ?
F10B P3 F10B 180.0(5) 2_756 . ?
F10B P3 F11A 56.2(16) 2_756 2_756 ?
F10B P3 F11A 123.8(16) . 2_756 ?
F10B P3 F11B 92.0(4) . . ?
F10B P3 F11B 92.0(4) 2_756 2_756 ?
F10B P3 F11B 88.0(4) . 2_756 ?
F10B P3 F11B 88.0(4) 2_756 . ?
F10B P3 F12A 50.1(8) 2_756 2_756 ?
F10B P3 F12A 129.9(8) . 2_756 ?
F10B P3 F12B 90.8(4) . 2_756 ?
F10B P3 F12B 89.2(4) 2_756 2_756 ?
F10B P3 F12B 89.2(4) . . ?
F10B P3 F12B 90.8(4) 2_756 . ?
F11B P3 F11A 143.6(16) . 2_756 ?
F11B P3 F11A 36.4(16) 2_756 2_756 ?
F11B P3 F11B 180.0 . 2_756 ?
F11B P3 F12A 91.4(11) . 2_756 ?
F11B P3 F12A 88.6(11) 2_756 2_756 ?
F12A P3 F11A 71.4(17) . . ?
F12A P3 F11A 108.6(17) 2_756 . ?
F12A P3 F12A 180.0 2_756 . ?
F12B P3 F11A 84.1(13) . 2_756 ?
F12B P3 F11A 95.9(13) 2_756 2_756 ?
F12B P3 F11B 90.8(3) . . ?
F12B P3 F11B 89.2(3) 2_756 . ?
F12B P3 F11B 90.8(3) 2_756 2_756 ?
F12B P3 F11B 89.2(3) . 2_756 ?
F12B P3 F12A 39.4(8) 2_756 2_756 ?
F12B P3 F12A 140.6(8) . 2_756 ?
F12B P3 F12B 180.0 . 2_756 ?
F7 P2 F7 180.0 . 2_767 ?
F7 P2 F9 90.9(2) 2_767 . ?
F7 P2 F9 89.1(2) 2_767 2_767 ?
F7 P2 F9 89.1(2) . . ?
F7 P2 F9 90.9(2) . 2_767 ?
F8 P2 F7 90.5(2) 2_767 . ?
F8 P2 F7 90.5(2) . 2_767 ?
F8 P2 F7 89.5(2) . . ?
F8 P2 F7 89.5(2) 2_767 2_767 ?
F8 P2 F8 180.0(3) 2_767 . ?
F8 P2 F9 89.3(2) . . ?
F8 P2 F9 90.7(2) 2_767 . ?
F8 P2 F9 89.3(2) 2_767 2_767 ?
F8 P2 F9 90.7(2) . 2_767 ?
F9 P2 F9 180.0 . 2_767 ?
H3A O3 H3B 107(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
C1 H1 0.9500 . ?
C1 C2 1.383(5) . ?
C1 N1 1.348(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C3 C4 1.388(5) . ?
C3 C11 1.506(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 C6 1.476(4) . ?
C5 N1 1.359(4) . ?
C6 C7 1.376(5) . ?
C6 N2 1.364(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(5) . ?
C8 C9 1.382(6) . ?
C8 C12 1.506(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(5) . ?
C10 H10 0.9500 . ?
C10 N2 1.344(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.403(5) . ?
C13 N3 1.333(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.360(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 C17 1.409(5) . ?
C16 C21 1.446(6) . ?
C17 C18 1.418(5) . ?
C17 N3 1.363(4) . ?
C18 C19 1.415(5) . ?
C18 N4 1.369(5) . ?
C19 C20 1.444(7) . ?
C19 C22 1.401(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.351(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.360(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(6) . ?
C24 H24 0.9500 . ?
C24 N4 1.339(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(5) . ?
C25 N5 1.331(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.365(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C28 C29 1.413(5) . ?
C28 C33 1.430(5) . ?
C29 C30 1.417(4) . ?
C29 N5 1.374(4) . ?
C30 C31 1.411(4) . ?
C30 N6 1.371(4) . ?
C31 C32 1.425(6) . ?
C31 C34 1.408(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.347(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.348(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(6) . ?
C36 H36 0.9500 . ?
C36 N6 1.335(4) . ?
N1 Ru1 2.058(3) . ?
N2 Ru1 2.062(3) . ?
N3 Ru1 2.078(3) . ?
N4 Ru1 2.060(3) . ?
N5 Ru1 2.069(3) . ?
N6 Ru1 2.072(3) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37A C38A 1.532(5) . ?
C37A O1A 1.432(5) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.529(5) . ?
C37B O1B 1.429(5) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.532(5) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.526(5) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C40A 1.531(5) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C39B C40B 1.527(5) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.533(5) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C40B C41B 1.529(5) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C41A O1A 1.433(5) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C41B O1B 1.436(5) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.539(5) . ?
C42A O2A 1.440(5) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.536(5) . ?
C42B O2B 1.444(5) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.528(5) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.536(5) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C45A 1.535(5) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.541(5) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.530(5) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.539(5) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A O2A 1.438(5) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B O2B 1.442(5) . ?
F1 P1 1.598(3) . ?
F2 P1 1.576(3) . ?
F3 P1 1.581(3) . ?
F4 P1 1.588(3) . ?
F5 P1 1.597(3) . ?
F6 P1 1.595(3) . ?
F10A P3 1.498(18) . ?
F10B P3 1.555(5) . ?
F11A P3 1.63(3) . ?
F11B P3 1.590(5) . ?
F12A P3 1.61(2) . ?
F12B P3 1.584(5) . ?
F7 P2 1.584(3) . ?
F8 P2 1.575(3) . ?
F9 P2 1.598(4) . ?
O3 H3A 0.87(2) . ?
O3 H3B 0.86(2) . ?
