#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:23:13 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133922.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_7133922
loop_
_publ_author_name
'Yoneda, Akira'
'Watanabe, Taito'
'Kosugi, Kento'
'Takahara, Teppei'
'Kusaka, Shinpei'
'Matsuda, Ryotaro'
'Saga, Yutaka'
'Kambe, Tetsuya'
'Kondo, Mio'
'Masaoka, Shigeyuki'
_publ_section_title
;
 Development of a Ru-porphyrin-based supramolecular framework catalyst for
 styrene epoxidation.
;
_journal_issue                   94
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13939
_journal_page_last               13942
_journal_paper_doi               10.1039/d4cc03868a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C127 H95 N5 O Ru, C H Cl3, 4(C2 H3 N)'
_chemical_formula_sum            'C136 H108 Cl3 N9 O Ru'
_chemical_formula_weight         2091.73
_chemical_name_common            Ru(BPPy)(CO)(MeCN)
_chemical_name_systematic
acetonitrilecarbonyl{5,10,15,20-tetrakis(4-(7-tert-butyl)-pyrene-2-yl)phenyl)porphyrinato}ruthenium(II)
_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   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2kh6t3
_audit_creation_date             2024-09-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-10-20 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.612(2)
_cell_angle_beta                 104.1350(10)
_cell_angle_gamma                93.6510(10)
_cell_formula_units_Z            2
_cell_length_a                   15.3821(2)
_cell_length_b                   16.7184(4)
_cell_length_c                   23.3719(3)
_cell_measurement_reflns_used    33179
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      31.0790
_cell_measurement_theta_min      1.7430
_cell_volume                     5644.16(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  74.00   0.50   17.72    --   11.03-143.00  27.00   68
  2  ω     19.00  44.00   0.50   17.72    --   11.03-128.00-161.00   50
  3  ω    -68.00 -38.00   0.50   17.72    --  -12.83 128.00 -87.00   60
  4  ω    -63.00 -38.00   0.50   17.72    --  -12.83 143.00  83.00   50
  5  ω    -63.00  40.00   0.50   17.72    --   11.03 -77.00 120.00  206
  6  ω    -14.00  21.00   0.50   17.72    --   11.03 -99.00 -90.00   70
  7  ω     55.00  82.00   0.50   17.72    --   11.03-178.00  30.00   54
  8  ω    -10.00  82.00   0.50   17.72    --   11.03  57.00-120.00  184
  9  ω    -60.00  40.00   0.50   17.72    --   11.03 -77.00  30.00  200
 10  ω    -90.00 -45.00   0.50   17.72    --  -12.83-178.00 -30.00   90
 11  ω    -76.00 -45.00   0.50   17.72    --  -12.83-178.00-120.00   62
 12  ω    -69.00 -44.00   0.50   17.72    --  -12.83-178.00 120.00   50
 13  ω     -8.00  25.00   0.50   17.72    --  -12.83 -99.00-180.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            95711
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.309
_diffrn_reflns_theta_min         1.733
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       needle
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.199
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         30950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0820
_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)+(0.1574P)²+2.5478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21269
_reflns_number_total             30950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03868a2.cif
_cod_data_source_block           rubppycomecn
_cod_depositor_comments
'Adding full bibliography for 7133922--7133923.cif.'
_cod_database_code               7133922
_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   0.984
_shelx_estimated_absorpt_t_min   0.794
_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. Others
 Sof(C97A)=Sof(H97a)=Sof(H97b)=Sof(H97c)=Sof(C98A)=Sof(H98a)=Sof(H98b)=
 Sof(H98c)=Sof(C99A)=Sof(H99a)=Sof(H99b)=Sof(H99c)=1-FVAR(1)
 Sof(C97B)=Sof(H97d)=Sof(H97e)=Sof(H97f)=Sof(C98B)=Sof(H98d)=Sof(H98e)=
 Sof(H98f)=Sof(C99B)=Sof(H99d)=Sof(H99e)=Sof(H99f)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C136(H136)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C18(H18), C19(H19),
 C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C33(H33), C34(H34), C35(H35),
  C39(H39), C40(H40), C41(H41), C43(H43), C49(H49), C50(H50), C52(H52),
 C53(H53), C55(H55), C59(H59), C60(H60), C61(H61), C65(H65), C66(H66), C67(H67),
  C69(H69), C75(H75), C76(H76), C78(H78), C79(H79), C81(H81), C85(H85),
 C86(H86), C87(H87), C91(H91), C92(H92), C93(H93), C95(H95), C101(H101),
 C102(H102), C104(H104), C105(H105), C107(H107), C111(H111), C112(H112),
 C113(H113), C117(H117), C118(H118), C119(H119), C121(H121)
3.c Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C71(H71a,H71b,
 H71c), C72(H72a,H72b,H72c), C73(H73a,H73b,H73c), C97A(H97a,H97b,H97c),
 C97B(H97d,H97e,H97f), C98A(H98a,H98b,H98c), C98B(H98d,H98e,H98f), C99A(H99a,
 H99b,H99c), C99B(H99d,H99e,H99f), C123(H12a,H12b,H12c), C124(H12d,H12e,H12f),
 C125(H12g,H12h,H12i), C127(H12j,H12k,H12l), C135(H13a,H13b,H13c), C131(H13d,
 H13e,H13f), C133(H13g,H13h,H13i), C129(H12m,H12n,H12o)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
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
Ru1 Ru 0.73206(2) 0.52782(2) 0.47252(2) 0.02759(9) Uani 1 1 d . . . . .
O1 O 0.6242(2) 0.3650(2) 0.41108(18) 0.0726(10) Uani 1 1 d . . . . .
N1 N 0.76624(17) 0.48484(18) 0.54996(12) 0.0296(6) Uani 1 1 d . . . . .
N2 N 0.63662(18) 0.59058(18) 0.50425(12) 0.0312(6) Uani 1 1 d . . . . .
N3 N 0.70472(17) 0.57823(18) 0.39840(12) 0.0296(6) Uani 1 1 d . . . . .
N4 N 0.83407(17) 0.47205(17) 0.44292(11) 0.0263(5) Uani 1 1 d . . . . .
N5 N 0.81682(18) 0.6407(2) 0.52538(12) 0.0329(6) Uani 1 1 d . . . . .
C1 C 0.6609(2) 0.4307(3) 0.43353(16) 0.0383(8) Uani 1 1 d . . . . .
C2 C 0.8259(2) 0.4294(2) 0.56076(13) 0.0285(6) Uani 1 1 d . . . . .
C3 C 0.8274(2) 0.4121(2) 0.61921(14) 0.0305(7) Uani 1 1 d . . . . .
H3 H 0.862555 0.375354 0.637741 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7691(2) 0.4584(2) 0.64227(14) 0.0324(7) Uani 1 1 d . . . . .
H4 H 0.756950 0.461168 0.680549 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7289(2) 0.5029(2) 0.59802(14) 0.0304(7) Uani 1 1 d . . . . .
C6 C 0.6633(2) 0.5554(2) 0.60391(14) 0.0317(7) Uani 1 1 d . . . . .
C7 C 0.6217(2) 0.5968(2) 0.56058(14) 0.0323(7) Uani 1 1 d . . . . .
C8 C 0.5601(2) 0.6566(3) 0.57004(16) 0.0410(8) Uani 1 1 d . . . . .
H8 H 0.539586 0.673141 0.605527 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5368(3) 0.6850(3) 0.51897(16) 0.0431(9) Uani 1 1 d . . . . .
H9 H 0.496001 0.724230 0.511537 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5859(2) 0.6440(2) 0.47798(15) 0.0338(7) Uani 1 1 d . . . . .
C11 C 0.5860(2) 0.6621(2) 0.42246(14) 0.0328(7) Uani 1 1 d . . . . .
C12 C 0.6419(2) 0.6312(2) 0.38606(14) 0.0299(6) Uani 1 1 d . . . . .
C13 C 0.6422(2) 0.6503(2) 0.32860(14) 0.0323(7) Uani 1 1 d . . . . .
H13 H 0.604965 0.685214 0.309410 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7051(2) 0.6094(2) 0.30721(14) 0.0302(6) Uani 1 1 d . . . . .
H14 H 0.720709 0.610628 0.270483 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7441(2) 0.5635(2) 0.35073(14) 0.0295(6) Uani 1 1 d . . . . .
C16 C 0.8132(2) 0.5140(2) 0.34588(13) 0.0282(6) Uani 1 1 d . . . . .
C17 C 0.8537(2) 0.4713(2) 0.38858(13) 0.0269(6) Uani 1 1 d . . . . .
C18 C 0.9208(2) 0.4168(2) 0.38121(14) 0.0312(7) Uani 1 1 d . . . . .
H18 H 0.947394 0.405864 0.348065 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9393(2) 0.3839(2) 0.43014(14) 0.0307(7) Uani 1 1 d . . . . .
H19 H 0.980965 0.345443 0.437639 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8838(2) 0.4180(2) 0.46899(13) 0.0270(6) Uani 1 1 d . . . . .
C21 C 0.8795(2) 0.3959(2) 0.52288(14) 0.0281(6) Uani 1 1 d . . . . .
C22 C 0.6325(2) 0.5685(2) 0.66116(14) 0.0304(7) Uani 1 1 d . . . . .
C23 C 0.5479(2) 0.5323(2) 0.66048(14) 0.0328(7) Uani 1 1 d . . . . .
H23 H 0.509225 0.499563 0.623462 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5201(2) 0.5436(2) 0.71333(15) 0.0327(7) Uani 1 1 d . . . . .
H24 H 0.462355 0.518237 0.712054 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5749(2) 0.5916(2) 0.76856(14) 0.0302(6) Uani 1 1 d . . . . .
C26 C 0.6588(2) 0.6282(2) 0.76862(15) 0.0359(7) Uani 1 1 d . . . . .
H26 H 0.697200 0.661657 0.805468 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6874(2) 0.6167(2) 0.71579(15) 0.0375(8) Uani 1 1 d . . . . .
H27 H 0.745081 0.641980 0.717018 0.045 Uiso 1 1 calc R U . . .
C28 C 0.5449(2) 0.6039(2) 0.82561(14) 0.0303(6) Uani 1 1 d . . . . .
C29 C 0.4852(2) 0.5449(2) 0.83413(14) 0.0314(7) Uani 1 1 d . . . . .
H29 H 0.461604 0.496634 0.802402 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4585(2) 0.5543(2) 0.88850(14) 0.0297(6) Uani 1 1 d . . . . .
C31 C 0.4932(2) 0.6277(2) 0.93532(14) 0.0296(6) Uani 1 1 d . . . . .
C32 C 0.5533(2) 0.6882(2) 0.92633(15) 0.0358(7) Uani 1 1 d . . . . .
C33 C 0.5780(2) 0.6753(2) 0.87174(15) 0.0345(7) Uani 1 1 d . . . . .
H33 H 0.618376 0.716272 0.865864 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3998(2) 0.4938(2) 0.89940(15) 0.0365(7) Uani 1 1 d . . . . .
H34 H 0.376867 0.444473 0.868634 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3752(2) 0.5041(2) 0.95255(16) 0.0359(7) Uani 1 1 d . . . . .
H35 H 0.335356 0.462165 0.957906 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4086(2) 0.5772(2) 1.00036(14) 0.0314(7) Uani 1 1 d . . . . .
C37 C 0.4676(2) 0.6388(2) 0.99091(14) 0.0319(7) Uani 1 1 d . . . . .
C38 C 0.5011(3) 0.7119(2) 1.03715(16) 0.0411(8) Uani 1 1 d . . . . .
C39 C 0.5622(3) 0.7724(3) 1.02630(19) 0.0534(11) Uani 1 1 d . . . . .
H39 H 0.584499 0.822273 1.056672 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5884(3) 0.7608(3) 0.97517(18) 0.0482(9) Uani 1 1 d . . . . .
H40 H 0.631075 0.801146 0.970799 0.058 Uiso 1 1 calc R U . . .
C41 C 0.3848(2) 0.5907(2) 1.05567(14) 0.0326(7) Uani 1 1 d . . . . .
H41 H 0.345990 0.549218 1.062374 0.039 Uiso 1 1 calc R U . . .
C42 C 0.4163(2) 0.6631(2) 1.10096(14) 0.0350(7) Uani 1 1 d . . . . .
C43 C 0.4739(3) 0.7221(3) 1.09081(17) 0.0430(8) Uani 1 1 d . . . . .
H43 H 0.495994 0.771616 1.121601 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3893(2) 0.6798(2) 1.16130(14) 0.0368(8) Uani 1 1 d . . . . .
C45 C 0.3369(3) 0.6046(3) 1.16940(16) 0.0422(8) Uani 1 1 d . . . . .
H45A H 0.324137 0.617528 1.209278 0.063 Uiso 1 1 calc R U . . .
H45B H 0.372867 0.558241 1.166738 0.063 Uiso 1 1 calc R U . . .
H45C H 0.279895 0.589509 1.137416 0.063 Uiso 1 1 calc R U . . .
C46 C 0.4759(3) 0.7043(3) 1.21429(16) 0.0518(10) Uani 1 1 d . . . . .
H46A H 0.509785 0.753970 1.210913 0.078 Uiso 1 1 calc R U . . .
H46B H 0.513341 0.659038 1.212613 0.078 Uiso 1 1 calc R U . . .
H46C H 0.459551 0.715580 1.253011 0.078 Uiso 1 1 calc R U . . .
C47 C 0.3322(3) 0.7518(3) 1.16381(17) 0.0429(8) Uani 1 1 d . . . . .
H47A H 0.319264 0.766172 1.203599 0.064 Uiso 1 1 calc R U . . .
H47B H 0.275270 0.735540 1.131816 0.064 Uiso 1 1 calc R U . . .
H47C H 0.365477 0.799776 1.157629 0.064 Uiso 1 1 calc R U . . .
C48 C 0.5211(2) 0.7186(2) 0.39947(14) 0.0340(7) Uani 1 1 d . . . . .
C49 C 0.4283(2) 0.6932(2) 0.38113(17) 0.0388(8) Uani 1 1 d . . . . .
H49 H 0.405839 0.640595 0.384377 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3684(2) 0.7445(2) 0.35814(17) 0.0388(8) Uani 1 1 d . . . . .
H50 H 0.305433 0.725943 0.345267 0.047 Uiso 1 1 calc R U . . .
C51 C 0.3986(2) 0.8219(2) 0.35363(15) 0.0353(7) Uani 1 1 d . . . . .
C52 C 0.4917(2) 0.8483(2) 0.37295(16) 0.0384(8) Uani 1 1 d . . . . .
H52 H 0.513908 0.901572 0.370670 0.046 Uiso 1 1 calc R U . . .
C53 C 0.5517(2) 0.7967(2) 0.39541(15) 0.0348(7) Uani 1 1 d . . . . .
H53 H 0.614668 0.815126 0.408211 0.042 Uiso 1 1 calc R U . . .
C54 C 0.3345(2) 0.8777(2) 0.32908(15) 0.0349(7) Uani 1 1 d . . . . .
C55 C 0.2457(2) 0.8736(2) 0.33372(15) 0.0351(7) Uani 1 1 d . . . . .
H55 H 0.224771 0.833122 0.351794 0.042 Uiso 1 1 calc R U . . .
C56 C 0.1866(2) 0.9272(2) 0.31255(15) 0.0337(7) Uani 1 1 d . . . . .
C57 C 0.2190(2) 0.9899(2) 0.28753(15) 0.0321(7) Uani 1 1 d . . . . .
C58 C 0.3082(2) 0.9940(2) 0.28160(16) 0.0366(7) Uani 1 1 d . . . . .
C59 C 0.3641(2) 0.9372(2) 0.30220(16) 0.0371(7) Uani 1 1 d . . . . .
H59 H 0.423841 0.939425 0.297714 0.044 Uiso 1 1 calc R U . . .
C60 C 0.0949(2) 0.9243(2) 0.31673(16) 0.0385(8) Uani 1 1 d . . . . .
H60 H 0.072055 0.883009 0.333303 0.046 Uiso 1 1 calc R U . . .
C61 C 0.0403(2) 0.9788(2) 0.29769(16) 0.0368(7) Uani 1 1 d . . . . .
H61 H -0.020253 0.974223 0.300675 0.044 Uiso 1 1 calc R U . . .
C62 C 0.0709(2) 1.0432(2) 0.27321(15) 0.0347(7) Uani 1 1 d . . . . .
C63 C 0.1611(2) 1.0483(2) 0.26846(15) 0.0327(7) Uani 1 1 d . . . . .
C64 C 0.1937(2) 1.1116(2) 0.24493(16) 0.0371(7) Uani 1 1 d . . . . .
C65 C 0.2855(3) 1.1143(3) 0.2398(2) 0.0467(9) Uani 1 1 d . . . . .
H65 H 0.309207 1.157073 0.224907 0.056 Uiso 1 1 calc R U . . .
C66 C 0.3383(3) 1.0569(3) 0.2559(2) 0.0476(9) Uani 1 1 d . . . . .
H66 H 0.397212 1.058564 0.249872 0.057 Uiso 1 1 calc R U . . .
C67 C 0.0154(2) 1.1010(2) 0.25396(16) 0.0383(8) Uani 1 1 d . . . . .
H67 H -0.045476 1.097032 0.256230 0.046 Uiso 1 1 calc R U . . .
C68 C 0.0483(3) 1.1641(2) 0.23154(18) 0.0433(8) Uani 1 1 d . . . . .
C69 C 0.1369(3) 1.1684(2) 0.22764(17) 0.0405(8) Uani 1 1 d . . . . .
H69 H 0.159449 1.211595 0.212669 0.049 Uiso 1 1 calc R U . . .
C70 C -0.0108(3) 1.2307(3) 0.2121(2) 0.0565(11) Uani 1 1 d . . . . .
C71 C -0.1021(4) 1.2220(5) 0.2258(4) 0.112(3) Uani 1 1 d . . . . .
H71A H -0.133952 1.166771 0.204696 0.168 Uiso 1 1 calc R U . . .
H71B H -0.137954 1.263769 0.211821 0.168 Uiso 1 1 calc R U . . .
H71C H -0.093264 1.229678 0.269722 0.168 Uiso 1 1 calc R U . . .
C72 C 0.0381(4) 1.3181(3) 0.2511(3) 0.0765(16) Uani 1 1 d . . . . .
H72A H 0.053583 1.317996 0.294291 0.115 Uiso 1 1 calc R U . . .
H72B H -0.002221 1.360092 0.243962 0.115 Uiso 1 1 calc R U . . .
H72C H 0.093314 1.330681 0.239234 0.115 Uiso 1 1 calc R U . . .
C73 C -0.0180(4) 1.2284(4) 0.1461(2) 0.0755(16) Uani 1 1 d . . . . .
H73A H 0.042500 1.239302 0.140748 0.113 Uiso 1 1 calc R U . . .
H73B H -0.054893 1.270525 0.133824 0.113 Uiso 1 1 calc R U . . .
H73C H -0.046314 1.173721 0.120858 0.113 Uiso 1 1 calc R U . . .
C74 C 0.8470(2) 0.5057(2) 0.29031(14) 0.0295(6) Uani 1 1 d . . . . .
C75 C 0.7917(2) 0.4664(2) 0.23278(14) 0.0318(7) Uani 1 1 d . . . . .
H75 H 0.730207 0.447675 0.228159 0.038 Uiso 1 1 calc R U . . .
C76 C 0.8261(2) 0.4546(2) 0.18219(14) 0.0331(7) Uani 1 1 d . . . . .
H76 H 0.787625 0.427172 0.143456 0.040 Uiso 1 1 calc R U . . .
C77 C 0.9157(2) 0.4821(2) 0.18699(13) 0.0295(6) Uani 1 1 d . . . . .
C78 C 0.9694(2) 0.5246(2) 0.24430(14) 0.0340(7) Uani 1 1 d . . . . .
H78 H 1.029899 0.546072 0.248581 0.041 Uiso 1 1 calc R U . . .
C79 C 0.9358(2) 0.5359(2) 0.29517(14) 0.0342(7) Uani 1 1 d . . . . .
H79 H 0.973865 0.564597 0.333734 0.041 Uiso 1 1 calc R U . . .
C80 C 0.9541(2) 0.4616(2) 0.13396(14) 0.0304(6) Uani 1 1 d . . . . .
C81 C 0.8987(2) 0.4459(2) 0.07515(14) 0.0319(7) Uani 1 1 d . . . . .
H81 H 0.837131 0.454872 0.069091 0.038 Uiso 1 1 calc R U . . .
C82 C 0.9317(2) 0.4172(2) 0.02443(14) 0.0314(7) Uani 1 1 d . . . . .
C83 C 1.0240(2) 0.4066(2) 0.03337(14) 0.0309(7) Uani 1 1 d . . . . .
C84 C 1.0818(2) 0.4266(2) 0.09326(15) 0.0322(7) Uani 1 1 d . . . . .
C85 C 1.0458(2) 0.4529(2) 0.14249(14) 0.0326(7) Uani 1 1 d . . . . .
H85 H 1.084324 0.465020 0.182621 0.039 Uiso 1 1 calc R U . . .
C86 C 0.8743(2) 0.3975(2) -0.03649(15) 0.0388(8) Uani 1 1 d . . . . .
H86 H 0.812332 0.405601 -0.043298 0.047 Uiso 1 1 calc R U . . .
C87 C 0.9077(3) 0.3676(2) -0.08438(16) 0.0422(8) Uani 1 1 d . . . . .
H87 H 0.868247 0.354675 -0.124242 0.051 Uiso 1 1 calc R U . . .
C88 C 1.0001(3) 0.3548(2) -0.07688(15) 0.0386(8) Uani 1 1 d . . . . .
C89 C 1.0582(2) 0.3756(2) -0.01729(15) 0.0350(7) Uani 1 1 d . . . . .
C90 C 1.1510(3) 0.3645(2) -0.00817(17) 0.0392(8) Uani 1 1 d . . . . .
C91 C 1.2085(2) 0.3868(2) 0.05262(17) 0.0410(8) Uani 1 1 d . . . . .
H91 H 1.270795 0.380447 0.059133 0.049 Uiso 1 1 calc R U . . .
C92 C 1.1764(2) 0.4163(2) 0.10079(17) 0.0385(8) Uani 1 1 d . . . . .
H92 H 1.216614 0.430758 0.140429 0.046 Uiso 1 1 calc R U . . .
C93 C 1.0346(3) 0.3201(2) -0.12540(18) 0.0472(9) Uani 1 1 d . . . . .
H93 H 0.995753 0.306230 -0.165467 0.057 Uiso 1 1 calc R U . . .
C94 C 1.1245(3) 0.3052(2) -0.11669(19) 0.0488(10) Uani 1 1 d . . . . .
C95 C 1.1809(3) 0.3283(2) -0.05860(19) 0.0462(9) Uani 1 1 d . . . . .
H95 H 1.242558 0.319382 -0.052560 0.055 Uiso 1 1 calc R U . . .
C96 C 1.1579(3) 0.2612(3) -0.1706(2) 0.0562(12) Uani 1 1 d . . . . .
C97A C 1.2739(9) 0.2548(10) -0.1462(6) 0.058(5) Uani 0.324(10) 1 d . . P A 1
H97A H 1.305617 0.309634 -0.123783 0.087 Uiso 0.324(10) 1 calc R U P A 1
H97B H 1.297008 0.234895 -0.181642 0.087 Uiso 0.324(10) 1 calc R U P A 1
H97C H 1.283941 0.216466 -0.119688 0.087 Uiso 0.324(10) 1 calc R U P A 1
C97B C 1.2401(5) 0.3111(4) -0.1741(3) 0.055(2) Uani 0.676(10) 1 d . . P A 2
H97D H 1.227480 0.367915 -0.173754 0.082 Uiso 0.676(10) 1 calc R U P A 2
H97E H 1.255836 0.286732 -0.211806 0.082 Uiso 0.676(10) 1 calc R U P A 2
H97F H 1.290582 0.311260 -0.139165 0.082 Uiso 0.676(10) 1 calc R U P A 2
C98A C 1.1216(13) 0.1721(11) -0.1875(8) 0.052(4) Uani 0.324(10) 1 d . . P A 1
H98A H 1.129265 0.151407 -0.150656 0.078 Uiso 0.324(10) 1 calc R U P A 1
H98B H 1.154367 0.140920 -0.214208 0.078 Uiso 0.324(10) 1 calc R U P A 1
H98C H 1.057242 0.165251 -0.208776 0.078 Uiso 0.324(10) 1 calc R U P A 1
C98B C 1.1692(7) 0.1757(5) -0.1667(5) 0.061(2) Uani 0.676(10) 1 d . . P A 2
H98D H 1.222278 0.175579 -0.133492 0.092 Uiso 0.676(10) 1 calc R U P A 2
H98E H 1.177661 0.144088 -0.205157 0.092 Uiso 0.676(10) 1 calc R U P A 2
H98F H 1.115356 0.150385 -0.159009 0.092 Uiso 0.676(10) 1 calc R U P A 2
C99A C 1.1535(13) 0.3069(9) -0.2147(6) 0.061(5) Uani 0.324(10) 1 d . . P A 1
H99A H 1.090783 0.316277 -0.230353 0.092 Uiso 0.324(10) 1 calc R U P A 1
H99B H 1.175242 0.276219 -0.248100 0.092 Uiso 0.324(10) 1 calc R U P A 1
H99C H 1.191303 0.360164 -0.196377 0.092 Uiso 0.324(10) 1 calc R U P A 1
C99B C 1.0829(5) 0.2556(5) -0.2346(3) 0.061(2) Uani 0.676(10) 1 d . . P A 2
H99D H 1.075487 0.311402 -0.240278 0.092 Uiso 0.676(10) 1 calc R U P A 2
H99E H 1.025060 0.228409 -0.233825 0.092 Uiso 0.676(10) 1 calc R U P A 2
H99F H 1.103253 0.223649 -0.268326 0.092 Uiso 0.676(10) 1 calc R U P A 2
C100 C 0.9340(2) 0.3304(2) 0.54107(13) 0.0291(6) Uani 1 1 d . . . . .
C101 C 0.8910(2) 0.2580(2) 0.54832(15) 0.0328(7) Uani 1 1 d . . . . .
H101 H 0.827190 0.251180 0.541633 0.039 Uiso 1 1 calc R U . . .
C102 C 0.9401(2) 0.1966(2) 0.56503(15) 0.0348(7) Uani 1 1 d . . . . .
H102 H 0.909398 0.147904 0.569182 0.042 Uiso 1 1 calc R U . . .
C103 C 1.0342(2) 0.2048(2) 0.57598(13) 0.0303(6) Uani 1 1 d . . . . .
C104 C 1.0766(2) 0.2757(2) 0.56727(13) 0.0305(6) Uani 1 1 d . . . . .
H104 H 1.140232 0.281975 0.573218 0.037 Uiso 1 1 calc R U . . .
C105 C 1.0274(2) 0.3375(2) 0.55004(14) 0.0297(6) Uani 1 1 d . . . . .
H105 H 1.057825 0.385203 0.544305 0.036 Uiso 1 1 calc R U . . .
C106 C 1.0870(2) 0.1401(2) 0.59674(14) 0.0316(7) Uani 1 1 d . . . . .
C107 C 1.0503(2) 0.0575(2) 0.57944(15) 0.0343(7) Uani 1 1 d . . . . .
H107 H 0.991699 0.042136 0.552253 0.041 Uiso 1 1 calc R U . . .
C108 C 1.0975(2) -0.0037(2) 0.60099(15) 0.0353(7) Uani 1 1 d . . . . .
C109 C 1.1844(2) 0.0203(2) 0.64235(15) 0.0350(7) Uani 1 1 d . . . . .
C110 C 1.2231(2) 0.1041(2) 0.65926(15) 0.0333(7) Uani 1 1 d . . . . .
C111 C 1.1738(2) 0.1625(2) 0.63552(14) 0.0309(7) Uani 1 1 d . . . . .
H111 H 1.200148 0.218465 0.646066 0.037 Uiso 1 1 calc R U . . .
C112 C 1.0612(3) -0.0898(2) 0.58335(18) 0.0442(8) Uani 1 1 d . . . . .
H112 H 1.003611 -0.106865 0.555026 0.053 Uiso 1 1 calc R U . . .
C113 C 1.1068(3) -0.1459(2) 0.6060(2) 0.0488(9) Uani 1 1 d . . . . .
H113 H 1.081417 -0.202223 0.592620 0.059 Uiso 1 1 calc R U . . .
C114 C 1.1925(3) -0.1241(2) 0.64965(18) 0.0428(8) Uani 1 1 d . . . . .
C115 C 1.2314(2) -0.0404(2) 0.66676(16) 0.0366(7) Uani 1 1 d . . . . .
C116 C 1.3178(2) -0.0169(2) 0.70853(17) 0.0400(8) Uani 1 1 d . . . . .
C117 C 1.3566(3) 0.0679(2) 0.72414(17) 0.0420(8) Uani 1 1 d . . . . .
H117 H 1.414960 0.083934 0.751553 0.050 Uiso 1 1 calc R U . . .
C118 C 1.3113(2) 0.1264(2) 0.70042(16) 0.0374(7) Uani 1 1 d . . . . .
H118 H 1.338763 0.182008 0.711385 0.045 Uiso 1 1 calc R U . . .
C119 C 1.2406(3) -0.1823(3) 0.6749(2) 0.0482(9) Uani 1 1 d . . . . .
H119 H 1.215288 -0.238693 0.662746 0.058 Uiso 1 1 calc R U . . .
C120 C 1.3241(3) -0.1595(3) 0.7171(2) 0.0508(10) Uani 1 1 d . . . . .
C121 C 1.3622(3) -0.0775(3) 0.73266(19) 0.0466(9) Uani 1 1 d . . . . .
H121 H 1.420304 -0.062038 0.760572 0.056 Uiso 1 1 calc R U . . .
C122 C 1.3759(3) -0.2226(3) 0.7460(2) 0.0591(12) Uani 1 1 d . . . . .
C123 C 1.3259(3) -0.3103(3) 0.7225(3) 0.0689(15) Uani 1 1 d . . . . .
H12A H 1.267129 -0.311250 0.731780 0.103 Uiso 1 1 calc R U . . .
H12B H 1.361720 -0.348044 0.742136 0.103 Uiso 1 1 calc R U . . .
H12C H 1.316766 -0.327845 0.678345 0.103 Uiso 1 1 calc R U . . .
C124 C 1.4679(3) -0.2240(3) 0.7320(3) 0.0799(18) Uani 1 1 d . . . . .
H12D H 1.460183 -0.226900 0.688725 0.120 Uiso 1 1 calc R U . . .
H12E H 1.495014 -0.272294 0.742151 0.120 Uiso 1 1 calc R U . . .
H12F H 1.507544 -0.173562 0.756310 0.120 Uiso 1 1 calc R U . . .
C125 C 1.3866(4) -0.1975(4) 0.8141(3) 0.0841(18) Uani 1 1 d . . . . .
H12G H 1.418296 -0.141275 0.830515 0.126 Uiso 1 1 calc R U . . .
H12H H 1.421625 -0.235689 0.833788 0.126 Uiso 1 1 calc R U . . .
H12I H 1.326890 -0.199242 0.821989 0.126 Uiso 1 1 calc R U . . .
C126 C 0.8415(3) 0.7008(3) 0.56022(18) 0.0422(8) Uani 1 1 d . . . . .
C127 C 0.8730(4) 0.7769(4) 0.6064(3) 0.0828(17) Uani 1 1 d . . . . .
H12J H 0.877076 0.822879 0.586931 0.124 Uiso 1 1 calc R U . . .
H12K H 0.932800 0.773117 0.631836 0.124 Uiso 1 1 calc R U . . .
H12L H 0.830646 0.786473 0.631669 0.124 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8829(2) 1.14664(17) 0.88140(16) 0.1634(11) Uani 1 1 d . . . . .
Cl2 Cl 0.83884(17) 1.04623(13) 0.95973(10) 0.1208(7) Uani 1 1 d . . . . .
Cl3 Cl 0.96993(14) 1.00571(12) 0.89470(8) 0.1054(6) Uani 1 1 d . . . . .
C136 C 0.8701(5) 1.0477(4) 0.8928(3) 0.0920(19) Uani 1 1 d . . . . .
H136 H 0.821965 1.012871 0.857682 0.110 Uiso 1 1 calc R U . . .
N6 N 0.7641(3) 0.8144(3) 0.8911(2) 0.0810(13) Uani 1 1 d . . . . .
C134 C 0.8249(4) 0.8207(3) 0.9319(3) 0.0634(12) Uani 1 1 d . . . . .
C135 C 0.9039(5) 0.8299(4) 0.9815(3) 0.0879(18) Uani 1 1 d . . . . .
H13A H 0.936188 0.781532 0.974601 0.132 Uiso 1 1 calc R U . . .
H13B H 0.886160 0.834866 1.019489 0.132 Uiso 1 1 calc R U . . .
H13C H 0.943504 0.879724 0.984215 0.132 Uiso 1 1 calc R U . . .
N7 N 0.6557(8) 0.1287(5) 0.0491(4) 0.174(4) Uani 1 1 d . . . . .
C130 C 0.6908(7) 0.1824(5) 0.0357(3) 0.110(3) Uani 1 1 d . . . . .
C131 C 0.7367(5) 0.2441(5) 0.0166(3) 0.099(2) Uani 1 1 d . . . . .
H13D H 0.777643 0.218773 -0.006228 0.148 Uiso 1 1 calc R U . . .
H13E H 0.771589 0.286376 0.052363 0.148 Uiso 1 1 calc R U . . .
H13F H 0.692529 0.269520 -0.009354 0.148 Uiso 1 1 calc R U . . .
N8 N 0.7693(6) -0.0587(5) 0.0494(3) 0.136(3) Uani 1 1 d . . . . .
C132 C 0.7512(5) -0.0296(5) 0.0933(3) 0.101(2) Uani 1 1 d . . . . .
C133 C 0.7201(6) -0.0002(4) 0.1465(3) 0.112(3) Uani 1 1 d . . . . .
H13G H 0.665562 0.026426 0.135402 0.168 Uiso 1 1 calc R U . . .
H13H H 0.767279 0.039758 0.177005 0.168 Uiso 1 1 calc R U . . .
H13I H 0.706112 -0.046860 0.163249 0.168 Uiso 1 1 calc R U . . .
N9 N 0.4689(5) -0.0559(4) 0.1387(3) 0.1053(19) Uani 1 1 d . . . . .
C128 C 0.4442(6) -0.0151(4) 0.1101(3) 0.106(3) Uani 1 1 d . . . . .
C129 C 0.4097(7) 0.0433(6) 0.0748(5) 0.151(4) Uani 1 1 d . . . . .
H12M H 0.393690 0.015942 0.031337 0.227 Uiso 1 1 calc R U . . .
H12N H 0.456238 0.090309 0.083212 0.227 Uiso 1 1 calc R U . . .
H12O H 0.356009 0.062902 0.085913 0.227 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ru Ru -1.2594 0.8363 '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
22 0 -8 0.4563
0 8 -32 0.0570
-22 0 9 0.4471
0 -8 32 0.0513
22 0 -7 0.4562
1 -22 -4 0.0418
-1 22 4 0.0171
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N4 89.98(10) . . ?
N1 Ru1 N5 86.45(11) . . ?
N2 Ru1 N1 90.41(10) . . ?
N2 Ru1 N3 89.47(10) . . ?
N2 Ru1 N4 176.09(11) . . ?
N2 Ru1 N5 81.03(11) . . ?
N3 Ru1 N1 175.80(11) . . ?
N3 Ru1 N4 89.85(10) . . ?
N3 Ru1 N5 89.38(11) . . ?
N4 Ru1 N5 95.11(10) . . ?
C1 Ru1 N1 89.31(14) . . ?
C1 Ru1 N2 97.83(14) . . ?
C1 Ru1 N3 94.87(14) . . ?
C1 Ru1 N4 86.07(13) . . ?
C1 Ru1 N5 175.60(13) . . ?
C2 N1 Ru1 126.0(2) . . ?
C2 N1 C5 108.1(2) . . ?
C5 N1 Ru1 125.8(2) . . ?
C7 N2 Ru1 125.7(2) . . ?
C10 N2 Ru1 126.8(2) . . ?
C10 N2 C7 106.8(3) . . ?
C12 N3 Ru1 126.5(2) . . ?
C12 N3 C15 106.9(2) . . ?
C15 N3 Ru1 126.5(2) . . ?
C17 N4 Ru1 125.9(2) . . ?
C20 N4 Ru1 125.57(19) . . ?
C20 N4 C17 107.7(2) . . ?
C126 N5 Ru1 160.6(3) . . ?
O1 C1 Ru1 172.3(4) . . ?
N1 C2 C3 108.8(3) . . ?
N1 C2 C21 126.2(3) . . ?
C21 C2 C3 125.0(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 C2 106.9(3) . . ?
C4 C3 H3 126.5 . . ?
C3 C4 H4 126.3 . . ?
C3 C4 C5 107.5(3) . . ?
C5 C4 H4 126.3 . . ?
N1 C5 C4 108.7(3) . . ?
N1 C5 C6 126.1(3) . . ?
C6 C5 C4 125.2(3) . . ?
C5 C6 C7 125.8(3) . . ?
C5 C6 C22 117.8(3) . . ?
C7 C6 C22 116.3(3) . . ?
N2 C7 C6 125.9(3) . . ?
N2 C7 C8 109.4(3) . . ?
C6 C7 C8 124.6(3) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 C7 107.4(3) . . ?
C9 C8 H8 126.3 . . ?
C8 C9 H9 126.6 . . ?
C8 C9 C10 106.8(3) . . ?
C10 C9 H9 126.6 . . ?
N2 C10 C9 109.6(3) . . ?
N2 C10 C11 126.2(3) . . ?
C11 C10 C9 124.1(3) . . ?
C10 C11 C12 124.8(3) . . ?
C10 C11 C48 118.1(3) . . ?
C12 C11 C48 117.0(3) . . ?
N3 C12 C11 126.1(3) . . ?
N3 C12 C13 109.0(3) . . ?
C11 C12 C13 124.9(3) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 C12 107.6(3) . . ?
C14 C13 H13 126.2 . . ?
C13 C14 H14 126.5 . . ?
C13 C14 C15 107.0(3) . . ?
C15 C14 H14 126.5 . . ?
N3 C15 C14 109.4(3) . . ?
N3 C15 C16 125.6(3) . . ?
C16 C15 C14 125.0(3) . . ?
C15 C16 C74 117.5(3) . . ?
C17 C16 C15 125.6(3) . . ?
C17 C16 C74 116.9(3) . . ?
N4 C17 C16 126.2(3) . . ?
N4 C17 C18 108.9(3) . . ?
C16 C17 C18 124.9(3) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 C17 107.4(3) . . ?
C19 C18 H18 126.3 . . ?
C18 C19 H19 126.3 . . ?
C18 C19 C20 107.4(3) . . ?
C20 C19 H19 126.3 . . ?
N4 C20 C19 108.6(2) . . ?
N4 C20 C21 126.3(3) . . ?
C21 C20 C19 125.0(3) . . ?
C2 C21 C100 117.0(3) . . ?
C20 C21 C2 124.9(3) . . ?
C20 C21 C100 118.1(3) . . ?
C23 C22 C6 120.5(3) . . ?
C27 C22 C6 121.0(3) . . ?
C27 C22 C23 118.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C28 121.4(3) . . ?
C26 C25 C24 117.7(3) . . ?
C26 C25 C28 120.9(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.7(3) . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C25 121.2(3) . . ?
C29 C28 C33 118.9(3) . . ?
C33 C28 C25 119.9(3) . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.9(3) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C31 118.5(3) . . ?
C29 C30 C34 123.3(3) . . ?
C34 C30 C31 118.2(3) . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 C37 120.7(3) . . ?
C37 C31 C30 119.7(3) . . ?
C31 C32 C40 118.0(3) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 C40 122.6(3) . . ?
C28 C33 C32 121.7(3) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C30 C34 H34 118.9 . . ?
C35 C34 C30 122.3(3) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 118.3(3) . . ?
C41 C36 C35 122.9(3) . . ?
C41 C36 C37 118.9(3) . . ?
C36 C37 C31 120.7(3) . . ?
C38 C37 C31 119.8(3) . . ?
C38 C37 C36 119.5(3) . . ?
C37 C38 C39 117.9(3) . . ?
C43 C38 C37 118.9(3) . . ?
C43 C38 C39 123.2(3) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.3(4) . . ?
C40 C39 H39 118.9 . . ?
C32 C40 H40 119.4 . . ?
C39 C40 C32 121.3(4) . . ?
C39 C40 H40 119.4 . . ?
C36 C41 H41 119.0 . . ?
C42 C41 C36 121.9(3) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C44 122.7(3) . . ?
C43 C42 C41 118.2(3) . . ?
C43 C42 C44 119.2(3) . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.6(3) . . ?
C42 C43 H43 118.7 . . ?
C42 C44 C46 108.7(3) . . ?
C45 C44 C42 112.7(3) . . ?
C45 C44 C46 107.9(3) . . ?
C45 C44 C47 109.6(3) . . ?
C47 C44 C42 108.9(3) . . ?
C47 C44 C46 108.9(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C11 120.5(3) . . ?
C53 C48 C11 121.1(3) . . ?
C53 C48 C49 118.4(3) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.5(3) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.3(3) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C52 118.5(3) . . ?
C50 C51 C54 121.6(3) . . ?
C52 C51 C54 119.8(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 H53 119.4 . . ?
C52 C53 C48 121.1(3) . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C51 121.8(3) . . ?
C55 C54 C59 118.4(3) . . ?
C59 C54 C51 119.8(3) . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 121.9(3) . . ?
C56 C55 H55 119.0 . . ?
C55 C56 C57 119.0(3) . . ?
C55 C56 C60 123.1(3) . . ?
C57 C56 C60 117.9(3) . . ?
C56 C57 C63 120.1(3) . . ?
C58 C57 C56 119.7(3) . . ?
C58 C57 C63 120.2(3) . . ?
C57 C58 C66 118.3(3) . . ?
C59 C58 C57 118.9(3) . . ?
C59 C58 C66 122.8(3) . . ?
C54 C59 C58 122.0(3) . . ?
C54 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C56 C60 H60 119.2 . . ?
C61 C60 C56 121.7(3) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 H61 119.0 . . ?
C60 C61 C62 121.9(3) . . ?
C62 C61 H61 119.0 . . ?
C63 C62 C61 118.1(3) . . ?
C67 C62 C61 122.7(3) . . ?
C67 C62 C63 119.2(3) . . ?
C62 C63 C57 120.3(3) . . ?
C64 C63 C57 120.2(3) . . ?
C64 C63 C62 119.5(3) . . ?
C63 C64 C65 118.1(3) . . ?
C69 C64 C63 119.2(3) . . ?
C69 C64 C65 122.6(3) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.0(3) . . ?
C66 C65 H65 119.5 . . ?
C58 C66 H66 119.0 . . ?
C65 C66 C58 122.0(3) . . ?
C65 C66 H66 119.0 . . ?
C62 C67 H67 119.5 . . ?
C68 C67 C62 121.1(3) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 C70 122.0(3) . . ?
C69 C68 C67 118.8(3) . . ?
C69 C68 C70 119.1(3) . . ?
C64 C69 H69 118.9 . . ?
C68 C69 C64 122.1(3) . . ?
C68 C69 H69 118.9 . . ?
C68 C70 C72 108.4(4) . . ?
C71 C70 C68 111.9(4) . . ?
C71 C70 C72 106.1(5) . . ?
C73 C70 C68 109.3(4) . . ?
C73 C70 C71 113.2(5) . . ?
C73 C70 C72 107.8(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C16 121.3(3) . . ?
C79 C74 C16 120.3(3) . . ?
C79 C74 C75 118.4(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.4(3) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 H76 119.2 . . ?
C75 C76 C77 121.5(3) . . ?
C77 C76 H76 119.2 . . ?
C76 C77 C78 117.6(3) . . ?
C76 C77 C80 121.0(3) . . ?
C78 C77 C80 121.3(3) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121.2(3) . . ?
C79 C78 H78 119.4 . . ?
C74 C79 H79 119.6 . . ?
C78 C79 C74 120.8(3) . . ?
C78 C79 H79 119.6 . . ?
C81 C80 C77 120.6(3) . . ?
C81 C80 C85 119.0(3) . . ?
C85 C80 C77 120.3(3) . . ?
C80 C81 H81 119.3 . . ?
C80 C81 C82 121.5(3) . . ?
C82 C81 H81 119.3 . . ?
C81 C82 C83 119.2(3) . . ?
C81 C82 C86 122.0(3) . . ?
C83 C82 C86 118.8(3) . . ?
C82 C83 C84 119.4(3) . . ?
C82 C83 C89 120.1(3) . . ?
C84 C83 C89 120.5(3) . . ?
C83 C84 C92 118.0(3) . . ?
C85 C84 C83 119.5(3) . . ?
C85 C84 C92 122.5(3) . . ?
C80 C85 H85 119.3 . . ?
C84 C85 C80 121.3(3) . . ?
C84 C85 H85 119.3 . . ?
C82 C86 H86 119.8 . . ?
C87 C86 C82 120.5(3) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 118.9 . . ?
C86 C87 C88 122.2(3) . . ?
C88 C87 H87 118.9 . . ?
C89 C88 C87 118.1(3) . . ?
C93 C88 C87 122.9(4) . . ?
C93 C88 C89 119.0(4) . . ?
C83 C89 C90 120.0(3) . . ?
C88 C89 C83 120.3(3) . . ?
C88 C89 C90 119.7(3) . . ?
C89 C90 C91 118.5(3) . . ?
C95 C90 C89 118.4(4) . . ?
C95 C90 C91 123.0(4) . . ?
C90 C91 H91 119.1 . . ?
C92 C91 C90 121.7(3) . . ?
C92 C91 H91 119.1 . . ?
C84 C92 H92 119.4 . . ?
C91 C92 C84 121.2(3) . . ?
C91 C92 H92 119.4 . . ?
C88 C93 H93 119.1 . . ?
C94 C93 C88 121.9(4) . . ?
C94 C93 H93 119.1 . . ?
C93 C94 C96 120.2(4) . . ?
C95 C94 C93 118.4(3) . . ?
C95 C94 C96 121.4(4) . . ?
C90 C95 H95 118.7 . . ?
C94 C95 C90 122.5(4) . . ?
C94 C95 H95 118.7 . . ?
C94 C96 C97A 109.7(5) . . ?
C94 C96 C99B 110.6(4) . . ?
C97B C96 C94 110.1(4) . . ?
C97B C96 C99B 105.0(5) . . ?
C98A C96 C94 108.8(7) . . ?
C98A C96 C97A 100.4(9) . . ?
C98B C96 C94 109.3(5) . . ?
C98B C96 C97B 115.2(6) . . ?
C98B C96 C99B 106.5(6) . . ?
C99A C96 C94 112.6(6) . . ?
C99A C96 C97A 102.6(9) . . ?
C99A C96 C98A 121.4(10) . . ?
C96 C97A H97A 109.5 . . ?
C96 C97A H97B 109.5 . . ?
C96 C97A H97C 109.5 . . ?
H97A C97A H97B 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
C96 C97B H97D 109.5 . . ?
C96 C97B H97E 109.5 . . ?
C96 C97B H97F 109.5 . . ?
H97D C97B H97E 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C96 C98A H98A 109.5 . . ?
C96 C98A H98B 109.5 . . ?
C96 C98A H98C 109.5 . . ?
H98A C98A H98B 109.5 . . ?
H98A C98A H98C 109.5 . . ?
H98B C98A H98C 109.5 . . ?
C96 C98B H98D 109.5 . . ?
C96 C98B H98E 109.5 . . ?
C96 C98B H98F 109.5 . . ?
H98D C98B H98E 109.5 . . ?
H98D C98B H98F 109.5 . . ?
H98E C98B H98F 109.5 . . ?
C96 C99A H99A 109.5 . . ?
C96 C99A H99B 109.5 . . ?
C96 C99A H99C 109.5 . . ?
H99A C99A H99B 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
C96 C99B H99D 109.5 . . ?
C96 C99B H99E 109.5 . . ?
C96 C99B H99F 109.5 . . ?
H99D C99B H99E 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 109.5 . . ?
C101 C100 C21 120.0(3) . . ?
C105 C100 C21 122.0(3) . . ?
C105 C100 C101 118.0(3) . . ?
C100 C101 H101 119.5 . . ?
C102 C101 C100 120.9(3) . . ?
C102 C101 H101 119.5 . . ?
C101 C102 H102 119.4 . . ?
C101 C102 C103 121.2(3) . . ?
C103 C102 H102 119.4 . . ?
C102 C103 C106 120.9(3) . . ?
C104 C103 C102 117.8(3) . . ?
C104 C103 C106 121.3(3) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 C103 121.2(3) . . ?
C105 C104 H104 119.4 . . ?
C100 C105 H105 119.6 . . ?
C104 C105 C100 120.8(3) . . ?
C104 C105 H105 119.6 . . ?
C107 C106 C103 121.1(3) . . ?
C107 C106 C111 119.1(3) . . ?
C111 C106 C103 119.8(3) . . ?
C106 C107 H107 119.1 . . ?
C106 C107 C108 121.9(3) . . ?
C108 C107 H107 119.1 . . ?
C107 C108 C109 118.6(3) . . ?
C107 C108 C112 122.9(3) . . ?
C109 C108 C112 118.5(3) . . ?
C108 C109 C115 119.3(3) . . ?
C110 C109 C108 119.9(3) . . ?
C110 C109 C115 120.8(3) . . ?
C109 C110 C118 118.8(3) . . ?
C111 C110 C109 119.2(3) . . ?
C111 C110 C118 122.0(3) . . ?
C106 C111 C110 121.3(3) . . ?
C106 C111 H111 119.3 . . ?
C110 C111 H111 119.3 . . ?
C108 C112 H112 119.4 . . ?
C113 C112 C108 121.2(4) . . ?
C113 C112 H112 119.4 . . ?
C112 C113 H113 118.9 . . ?
C112 C113 C114 122.1(4) . . ?
C114 C113 H113 118.9 . . ?
C115 C114 C113 118.1(3) . . ?
C119 C114 C113 122.8(4) . . ?
C119 C114 C115 119.0(4) . . ?
C114 C115 C109 120.6(3) . . ?
C116 C115 C109 119.6(3) . . ?
C116 C115 C114 119.8(3) . . ?
C115 C116 C117 118.8(3) . . ?
C121 C116 C115 118.6(4) . . ?
C121 C116 C117 122.6(4) . . ?
C116 C117 H117 119.2 . . ?
C118 C117 C116 121.5(3) . . ?
C118 C117 H117 119.2 . . ?
C110 C118 H118 119.8 . . ?
C117 C118 C110 120.4(3) . . ?
C117 C118 H118 119.8 . . ?
C114 C119 H119 119.2 . . ?
C120 C119 C114 121.6(4) . . ?
C120 C119 H119 119.2 . . ?
C119 C120 C121 118.8(4) . . ?
C119 C120 C122 121.7(4) . . ?
C121 C120 C122 119.4(4) . . ?
C116 C121 H121 119.0 . . ?
C120 C121 C116 122.1(4) . . ?
C120 C121 H121 119.0 . . ?
C123 C122 C120 112.7(4) . . ?
C124 C122 C120 109.5(4) . . ?
C124 C122 C123 108.0(4) . . ?
C125 C122 C120 108.0(4) . . ?
C125 C122 C123 107.6(4) . . ?
C125 C122 C124 111.0(5) . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C122 C124 H12D 109.5 . . ?
C122 C124 H12E 109.5 . . ?
C122 C124 H12F 109.5 . . ?
H12D C124 H12E 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C122 C125 H12G 109.5 . . ?
C122 C125 H12H 109.5 . . ?
C122 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
N5 C126 C127 178.4(5) . . ?
C126 C127 H12J 109.5 . . ?
C126 C127 H12K 109.5 . . ?
C126 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
Cl1 C136 Cl2 112.7(4) . . ?
Cl1 C136 H136 108.4 . . ?
Cl2 C136 H136 108.4 . . ?
Cl3 C136 Cl1 109.1(4) . . ?
Cl3 C136 Cl2 109.6(4) . . ?
Cl3 C136 H136 108.4 . . ?
N6 C134 C135 177.2(6) . . ?
C134 C135 H13A 109.5 . . ?
C134 C135 H13B 109.5 . . ?
C134 C135 H13C 109.5 . . ?
H13A C135 H13B 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
N7 C130 C131 175.9(9) . . ?
C130 C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
C130 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
N8 C132 C133 173.6(10) . . ?
C132 C133 H13G 109.5 . . ?
C132 C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
N9 C128 C129 176.5(11) . . ?
C128 C129 H12M 109.5 . . ?
C128 C129 H12N 109.5 . . ?
C128 C129 H12O 109.5 . . ?
H12M C129 H12N 109.5 . . ?
H12M C129 H12O 109.5 . . ?
H12N C129 H12O 109.5 . . ?
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 N1 2.054(2) . ?
Ru1 N2 2.048(3) . ?
Ru1 N3 2.053(2) . ?
Ru1 N4 2.060(2) . ?
Ru1 N5 2.161(3) . ?
Ru1 C1 1.817(4) . ?
O1 C1 1.152(5) . ?
N1 C2 1.364(4) . ?
N1 C5 1.368(4) . ?
N2 C7 1.374(4) . ?
N2 C10 1.370(4) . ?
N3 C12 1.373(4) . ?
N3 C15 1.378(4) . ?
N4 C17 1.373(4) . ?
N4 C20 1.369(4) . ?
N5 C126 1.122(5) . ?
C2 C3 1.452(4) . ?
C2 C21 1.407(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.444(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.399(4) . ?
C6 C22 1.502(4) . ?
C7 C8 1.440(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.356(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.446(5) . ?
C10 C11 1.396(4) . ?
C11 C12 1.398(4) . ?
C11 C48 1.501(4) . ?
C12 C13 1.447(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.350(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.444(4) . ?
C15 C16 1.399(4) . ?
C16 C17 1.399(4) . ?
C16 C74 1.496(4) . ?
C17 C18 1.438(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.351(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.446(4) . ?
C20 C21 1.403(4) . ?
C21 C100 1.492(4) . ?
C22 C23 1.395(5) . ?
C22 C27 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(5) . ?
C25 C26 1.392(5) . ?
C25 C28 1.492(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(5) . ?
C28 C33 1.393(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(4) . ?
C30 C31 1.426(5) . ?
C30 C34 1.418(5) . ?
C31 C32 1.412(5) . ?
C31 C37 1.425(4) . ?
C32 C33 1.394(5) . ?
C32 C40 1.441(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.364(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.432(5) . ?
C36 C37 1.417(5) . ?
C36 C41 1.404(4) . ?
C37 C38 1.415(5) . ?
C38 C39 1.441(6) . ?
C38 C43 1.395(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.331(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.391(5) . ?
C42 C43 1.382(5) . ?
C42 C44 1.539(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.522(5) . ?
C44 C46 1.542(5) . ?
C44 C47 1.535(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.396(5) . ?
C48 C53 1.391(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(5) . ?
C51 C52 1.403(5) . ?
C51 C54 1.498(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.391(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.394(5) . ?
C54 C59 1.396(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.397(4) . ?
C56 C57 1.425(5) . ?
C56 C60 1.436(5) . ?
C57 C58 1.412(5) . ?
C57 C63 1.432(4) . ?
C58 C59 1.404(5) . ?
C58 C66 1.425(5) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.352(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.429(5) . ?
C62 C63 1.418(5) . ?
C62 C67 1.405(4) . ?
C63 C64 1.412(5) . ?
C64 C65 1.446(5) . ?
C64 C69 1.390(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.352(5) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.395(5) . ?
C68 C69 1.386(5) . ?
C68 C70 1.556(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.519(7) . ?
C70 C72 1.572(8) . ?
C70 C73 1.512(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.396(5) . ?
C74 C79 1.395(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.390(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.395(5) . ?
C77 C78 1.396(5) . ?
C77 C80 1.484(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.389(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.388(4) . ?
C80 C85 1.396(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.403(4) . ?
C82 C83 1.412(5) . ?
C82 C86 1.435(5) . ?
C83 C84 1.418(5) . ?
C83 C89 1.421(4) . ?
C84 C85 1.395(4) . ?
C84 C92 1.449(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.356(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.425(6) . ?
C88 C89 1.414(5) . ?
C88 C93 1.396(5) . ?
C89 C90 1.421(5) . ?
C90 C91 1.433(5) . ?
C90 C95 1.399(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.347(5) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C93 C94 1.394(6) . ?
C94 C95 1.378(6) . ?
C94 C96 1.533(5) . ?
C95 H95 0.9500 . ?
C96 C97A 1.753(15) . ?
C96 C97B 1.499(7) . ?
C96 C98A 1.489(19) . ?
C96 C98B 1.471(10) . ?
C96 C99A 1.402(13) . ?
C96 C99B 1.632(9) . ?
C97A H97A 0.9800 . ?
C97A H97B 0.9800 . ?
C97A H97C 0.9800 . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
C98A H98A 0.9800 . ?
C98A H98B 0.9800 . ?
C98A H98C 0.9800 . ?
C98B H98D 0.9800 . ?
C98B H98E 0.9800 . ?
C98B H98F 0.9800 . ?
C99A H99A 0.9800 . ?
C99A H99B 0.9800 . ?
C99A H99C 0.9800 . ?
C99B H99D 0.9800 . ?
C99B H99E 0.9800 . ?
C99B H99F 0.9800 . ?
C100 C101 1.405(5) . ?
C100 C105 1.394(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.381(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.400(5) . ?
C103 C104 1.395(5) . ?
C103 C106 1.487(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.391(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.391(5) . ?
C106 C111 1.394(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.403(5) . ?
C108 C109 1.419(5) . ?
C108 C112 1.443(5) . ?
C109 C110 1.418(5) . ?
C109 C115 1.422(5) . ?
C110 C111 1.400(4) . ?
C110 C118 1.431(5) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C112 C113 1.330(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.425(6) . ?
C114 C115 1.417(5) . ?
C114 C119 1.404(5) . ?
C115 C116 1.416(5) . ?
C116 C117 1.434(5) . ?
C116 C121 1.401(5) . ?
C117 H117 0.9500 . ?
C117 C118 1.372(5) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C119 C120 1.387(6) . ?
C120 C121 1.390(6) . ?
C120 C122 1.537(6) . ?
C121 H121 0.9500 . ?
C122 C123 1.530(7) . ?
C122 C124 1.529(7) . ?
C122 C125 1.519(8) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 C127 1.444(7) . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
Cl1 C136 1.739(7) . ?
Cl2 C136 1.749(7) . ?
Cl3 C136 1.724(7) . ?
C136 H136 1.0000 . ?
N6 C134 1.142(7) . ?
C134 C135 1.434(8) . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
N7 C130 1.156(11) . ?
C130 C131 1.422(11) . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
N8 C132 1.144(9) . ?
C132 C133 1.438(9) . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
N9 C128 1.079(8) . ?
C128 C129 1.456(10) . ?
C129 H12M 0.9800 . ?
C129 H12N 0.9800 . ?
C129 H12O 0.9800 . ?
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 N1 C2 C3 -177.0(2) . . . . ?
Ru1 N1 C2 C21 4.7(5) . . . . ?
Ru1 N1 C5 C4 178.1(2) . . . . ?
Ru1 N1 C5 C6 -2.1(5) . . . . ?
Ru1 N2 C7 C6 -6.1(5) . . . . ?
Ru1 N2 C7 C8 170.5(3) . . . . ?
Ru1 N2 C10 C9 -171.2(3) . . . . ?
Ru1 N2 C10 C11 4.1(5) . . . . ?
Ru1 N3 C12 C11 1.4(5) . . . . ?
Ru1 N3 C12 C13 -178.4(2) . . . . ?
Ru1 N3 C15 C14 178.8(2) . . . . ?
Ru1 N3 C15 C16 -3.1(5) . . . . ?
Ru1 N4 C17 C16 5.8(5) . . . . ?
Ru1 N4 C17 C18 -172.1(2) . . . . ?
Ru1 N4 C20 C19 172.0(2) . . . . ?
Ru1 N4 C20 C21 -5.4(5) . . . . ?
N1 C2 C3 C4 -0.6(4) . . . . ?
N1 C2 C21 C20 3.8(5) . . . . ?
N1 C2 C21 C100 -174.6(3) . . . . ?
N1 C5 C6 C7 2.4(6) . . . . ?
N1 C5 C6 C22 -178.7(3) . . . . ?
N2 C7 C8 C9 1.2(5) . . . . ?
N2 C10 C11 C12 -3.4(6) . . . . ?
N2 C10 C11 C48 176.2(3) . . . . ?
N3 C12 C13 C14 -0.4(4) . . . . ?
N3 C15 C16 C17 0.0(5) . . . . ?
N3 C15 C16 C74 180.0(3) . . . . ?
N4 C17 C18 C19 1.4(4) . . . . ?
N4 C20 C21 C2 -3.4(5) . . . . ?
N4 C20 C21 C100 175.0(3) . . . . ?
C2 N1 C5 C4 1.8(4) . . . . ?
C2 N1 C5 C6 -178.4(3) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C2 C21 C100 C101 57.7(4) . . . . ?
C2 C21 C100 C105 -123.8(3) . . . . ?
C3 C2 C21 C20 -174.2(3) . . . . ?
C3 C2 C21 C100 7.4(5) . . . . ?
C3 C4 C5 N1 -2.2(4) . . . . ?
C3 C4 C5 C6 178.0(3) . . . . ?
C4 C5 C6 C7 -177.8(3) . . . . ?
C4 C5 C6 C22 1.1(5) . . . . ?
C5 N1 C2 C3 -0.8(4) . . . . ?
C5 N1 C2 C21 -179.0(3) . . . . ?
C5 C6 C7 N2 2.0(6) . . . . ?
C5 C6 C7 C8 -174.0(4) . . . . ?
C5 C6 C22 C23 -106.2(4) . . . . ?
C5 C6 C22 C27 73.7(4) . . . . ?
C6 C7 C8 C9 177.8(4) . . . . ?
C6 C22 C23 C24 179.3(3) . . . . ?
C6 C22 C27 C26 -179.7(3) . . . . ?
C7 N2 C10 C9 -0.4(4) . . . . ?
C7 N2 C10 C11 174.9(4) . . . . ?
C7 C6 C22 C23 72.8(4) . . . . ?
C7 C6 C22 C27 -107.3(4) . . . . ?
C7 C8 C9 C10 -1.4(5) . . . . ?
C8 C9 C10 N2 1.2(5) . . . . ?
C8 C9 C10 C11 -174.2(4) . . . . ?
C9 C10 C11 C12 171.2(4) . . . . ?
C9 C10 C11 C48 -9.2(6) . . . . ?
C10 N2 C7 C6 -177.0(3) . . . . ?
C10 N2 C7 C8 -0.5(4) . . . . ?
C10 C11 C12 N3 0.5(6) . . . . ?
C10 C11 C12 C13 -179.7(3) . . . . ?
C10 C11 C48 C49 -68.0(5) . . . . ?
C10 C11 C48 C53 112.6(4) . . . . ?
C11 C12 C13 C14 179.8(3) . . . . ?
C11 C48 C49 C50 -178.1(3) . . . . ?
C11 C48 C53 C52 178.7(3) . . . . ?
C12 N3 C15 C14 0.4(4) . . . . ?
C12 N3 C15 C16 178.5(3) . . . . ?
C12 C11 C48 C49 111.7(4) . . . . ?
C12 C11 C48 C53 -67.8(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 N3 -0.7(4) . . . . ?
C13 C14 C15 C16 -178.8(3) . . . . ?
C14 C15 C16 C17 177.8(3) . . . . ?
C14 C15 C16 C74 -2.2(5) . . . . ?
C15 N3 C12 C11 179.7(3) . . . . ?
C15 N3 C12 C13 0.0(4) . . . . ?
C15 C16 C17 N4 -1.5(5) . . . . ?
C15 C16 C17 C18 176.1(3) . . . . ?
C15 C16 C74 C75 -65.7(4) . . . . ?
C15 C16 C74 C79 115.6(4) . . . . ?
C16 C17 C18 C19 -176.5(3) . . . . ?
C16 C74 C75 C76 -175.8(3) . . . . ?
C16 C74 C79 C78 176.5(3) . . . . ?
C17 N4 C20 C19 1.9(3) . . . . ?
C17 N4 C20 C21 -175.4(3) . . . . ?
C17 C16 C74 C75 114.3(4) . . . . ?
C17 C16 C74 C79 -64.4(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 N4 -1.0(4) . . . . ?
C18 C19 C20 C21 176.4(3) . . . . ?
C19 C20 C21 C2 179.7(3) . . . . ?
C19 C20 C21 C100 -1.9(5) . . . . ?
C20 N4 C17 C16 175.8(3) . . . . ?
C20 N4 C17 C18 -2.1(4) . . . . ?
C20 C21 C100 C101 -120.9(3) . . . . ?
C20 C21 C100 C105 57.7(4) . . . . ?
C21 C2 C3 C4 177.7(3) . . . . ?
C21 C100 C101 C102 179.9(3) . . . . ?
C21 C100 C105 C104 179.7(3) . . . . ?
C22 C6 C7 N2 -176.9(3) . . . . ?
C22 C6 C7 C8 7.1(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C22 C27 C26 0.3(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C23 C24 C25 C28 -180.0(3) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C24 C25 C28 C29 28.4(5) . . . . ?
C24 C25 C28 C33 -152.4(3) . . . . ?
C25 C26 C27 C22 0.4(5) . . . . ?
C25 C28 C29 C30 177.9(3) . . . . ?
C25 C28 C33 C32 -178.4(3) . . . . ?
C26 C25 C28 C29 -151.9(3) . . . . ?
C26 C25 C28 C33 27.3(4) . . . . ?
C27 C22 C23 C24 -0.6(5) . . . . ?
C28 C25 C26 C27 179.6(3) . . . . ?
C28 C29 C30 C31 1.1(5) . . . . ?
C28 C29 C30 C34 -177.9(3) . . . . ?
C29 C28 C33 C32 0.8(5) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C29 C30 C31 C37 -179.8(3) . . . . ?
C29 C30 C34 C35 179.7(3) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C30 C31 C32 C40 -178.7(3) . . . . ?
C30 C31 C37 C36 0.5(5) . . . . ?
C30 C31 C37 C38 -179.3(3) . . . . ?
C30 C34 C35 C36 -0.4(5) . . . . ?
C31 C30 C34 C35 0.6(5) . . . . ?
C31 C32 C33 C28 -0.1(5) . . . . ?
C31 C32 C40 C39 -2.8(6) . . . . ?
C31 C37 C38 C39 -1.3(5) . . . . ?
C31 C37 C38 C43 178.9(3) . . . . ?
C32 C31 C37 C36 -178.8(3) . . . . ?
C32 C31 C37 C38 1.4(5) . . . . ?
C33 C28 C29 C30 -1.3(5) . . . . ?
C33 C32 C40 C39 178.5(4) . . . . ?
C34 C30 C31 C32 178.6(3) . . . . ?
C34 C30 C31 C37 -0.7(4) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C34 C35 C36 C41 179.7(3) . . . . ?
C35 C36 C37 C31 -0.3(5) . . . . ?
C35 C36 C37 C38 179.5(3) . . . . ?
C35 C36 C41 C42 -178.5(3) . . . . ?
C36 C37 C38 C39 178.9(4) . . . . ?
C36 C37 C38 C43 -0.9(5) . . . . ?
C36 C41 C42 C43 -1.1(5) . . . . ?
C36 C41 C42 C44 178.6(3) . . . . ?
C37 C31 C32 C33 179.3(3) . . . . ?
C37 C31 C32 C40 0.5(5) . . . . ?
C37 C36 C41 C42 1.0(5) . . . . ?
C37 C38 C39 C40 -1.0(7) . . . . ?
C37 C38 C43 C42 0.7(6) . . . . ?
C38 C39 C40 C32 3.1(7) . . . . ?
C39 C38 C43 C42 -179.0(4) . . . . ?
C40 C32 C33 C28 178.5(3) . . . . ?
C41 C36 C37 C31 -179.7(3) . . . . ?
C41 C36 C37 C38 0.1(5) . . . . ?
C41 C42 C43 C38 0.3(6) . . . . ?
C41 C42 C44 C45 8.5(4) . . . . ?
C41 C42 C44 C46 128.0(4) . . . . ?
C41 C42 C44 C47 -113.4(4) . . . . ?
C43 C38 C39 C40 178.8(4) . . . . ?
C43 C42 C44 C45 -171.8(3) . . . . ?
C43 C42 C44 C46 -52.2(4) . . . . ?
C43 C42 C44 C47 66.3(4) . . . . ?
C44 C42 C43 C38 -179.5(3) . . . . ?
C48 C11 C12 N3 -179.1(3) . . . . ?
C48 C11 C12 C13 0.6(5) . . . . ?
C48 C49 C50 C51 -1.0(6) . . . . ?
C49 C48 C53 C52 -0.8(5) . . . . ?
C49 C50 C51 C52 -0.1(5) . . . . ?
C49 C50 C51 C54 -179.8(3) . . . . ?
C50 C51 C52 C53 0.7(5) . . . . ?
C50 C51 C54 C55 27.9(5) . . . . ?
C50 C51 C54 C59 -153.9(4) . . . . ?
C51 C52 C53 C48 -0.2(5) . . . . ?
C51 C54 C55 C56 178.0(3) . . . . ?
C51 C54 C59 C58 -176.3(3) . . . . ?
C52 C51 C54 C55 -151.8(3) . . . . ?
C52 C51 C54 C59 26.3(5) . . . . ?
C53 C48 C49 C50 1.4(5) . . . . ?
C54 C51 C52 C53 -179.6(3) . . . . ?
C54 C55 C56 C57 -2.3(5) . . . . ?
C54 C55 C56 C60 180.0(3) . . . . ?
C55 C54 C59 C58 1.9(5) . . . . ?
C55 C56 C57 C58 3.3(5) . . . . ?
C55 C56 C57 C63 -176.7(3) . . . . ?
C55 C56 C60 C61 177.7(4) . . . . ?
C56 C57 C58 C59 -1.7(5) . . . . ?
C56 C57 C58 C66 179.4(4) . . . . ?
C56 C57 C63 C62 -1.3(5) . . . . ?
C56 C57 C63 C64 178.6(3) . . . . ?
C56 C60 C61 C62 -1.0(6) . . . . ?
C57 C56 C60 C61 0.0(5) . . . . ?
C57 C58 C59 C54 -0.9(6) . . . . ?
C57 C58 C66 C65 3.0(6) . . . . ?
C57 C63 C64 C65 1.1(5) . . . . ?
C57 C63 C64 C69 -178.9(3) . . . . ?
C58 C57 C63 C62 178.7(3) . . . . ?
C58 C57 C63 C64 -1.5(5) . . . . ?
C59 C54 C55 C56 -0.2(5) . . . . ?
C59 C58 C66 C65 -175.7(4) . . . . ?
C60 C56 C57 C58 -178.9(3) . . . . ?
C60 C56 C57 C63 1.1(5) . . . . ?
C60 C61 C62 C63 0.8(5) . . . . ?
C60 C61 C62 C67 -179.1(4) . . . . ?
C61 C62 C63 C57 0.4(5) . . . . ?
C61 C62 C63 C64 -179.5(3) . . . . ?
C61 C62 C67 C68 178.5(4) . . . . ?
C62 C63 C64 C65 -179.0(3) . . . . ?
C62 C63 C64 C69 0.9(5) . . . . ?
C62 C67 C68 C69 0.9(6) . . . . ?
C62 C67 C68 C70 -177.7(4) . . . . ?
C63 C57 C58 C59 178.3(3) . . . . ?
C63 C57 C58 C66 -0.5(5) . . . . ?
C63 C62 C67 C68 -1.4(5) . . . . ?
C63 C64 C65 C66 1.3(6) . . . . ?
C63 C64 C69 C68 -1.4(6) . . . . ?
C64 C65 C66 C58 -3.5(7) . . . . ?
C65 C64 C69 C68 178.6(4) . . . . ?
C66 C58 C59 C54 177.9(4) . . . . ?
C67 C62 C63 C57 -179.7(3) . . . . ?
C67 C62 C63 C64 0.4(5) . . . . ?
C67 C68 C69 C64 0.5(6) . . . . ?
C67 C68 C70 C71 4.9(7) . . . . ?
C67 C68 C70 C72 121.5(4) . . . . ?
C67 C68 C70 C73 -121.3(5) . . . . ?
C69 C64 C65 C66 -178.6(4) . . . . ?
C69 C68 C70 C71 -173.8(5) . . . . ?
C69 C68 C70 C72 -57.2(5) . . . . ?
C69 C68 C70 C73 60.0(6) . . . . ?
C70 C68 C69 C64 179.2(4) . . . . ?
C74 C16 C17 N4 178.5(3) . . . . ?
C74 C16 C17 C18 -3.9(5) . . . . ?
C74 C75 C76 C77 -0.7(5) . . . . ?
C75 C74 C79 C78 -2.3(5) . . . . ?
C75 C76 C77 C78 -2.1(5) . . . . ?
C75 C76 C77 C80 173.7(3) . . . . ?
C76 C77 C78 C79 2.7(5) . . . . ?
C76 C77 C80 C81 26.5(5) . . . . ?
C76 C77 C80 C85 -149.5(3) . . . . ?
C77 C78 C79 C74 -0.6(5) . . . . ?
C77 C80 C81 C82 -172.5(3) . . . . ?
C77 C80 C85 C84 174.3(3) . . . . ?
C78 C77 C80 C81 -157.9(3) . . . . ?
C78 C77 C80 C85 26.1(5) . . . . ?
C79 C74 C75 C76 2.9(5) . . . . ?
C80 C77 C78 C79 -173.0(3) . . . . ?
C80 C81 C82 C83 -2.2(5) . . . . ?
C80 C81 C82 C86 177.4(3) . . . . ?
C81 C80 C85 C84 -1.8(5) . . . . ?
C81 C82 C83 C84 -1.1(5) . . . . ?
C81 C82 C83 C89 178.5(3) . . . . ?
C81 C82 C86 C87 -178.1(3) . . . . ?
C82 C83 C84 C85 2.9(5) . . . . ?
C82 C83 C84 C92 -179.0(3) . . . . ?
C82 C83 C89 C88 -0.3(5) . . . . ?
C82 C83 C89 C90 -179.6(3) . . . . ?
C82 C86 C87 C88 -0.5(6) . . . . ?
C83 C82 C86 C87 1.5(5) . . . . ?
C83 C84 C85 C80 -1.4(5) . . . . ?
C83 C84 C92 C91 -1.6(5) . . . . ?
C83 C89 C90 C91 -1.2(5) . . . . ?
C83 C89 C90 C95 175.4(3) . . . . ?
C84 C83 C89 C88 179.3(3) . . . . ?
C84 C83 C89 C90 -0.1(5) . . . . ?
C85 C80 C81 C82 3.6(5) . . . . ?
C85 C84 C92 C91 176.4(3) . . . . ?
C86 C82 C83 C84 179.3(3) . . . . ?
C86 C82 C83 C89 -1.2(5) . . . . ?
C86 C87 C88 C89 -1.0(6) . . . . ?
C86 C87 C88 C93 176.6(4) . . . . ?
C87 C88 C89 C83 1.3(5) . . . . ?
C87 C88 C89 C90 -179.4(3) . . . . ?
C87 C88 C93 C94 -177.4(4) . . . . ?
C88 C89 C90 C91 179.5(3) . . . . ?
C88 C89 C90 C95 -3.9(5) . . . . ?
C88 C93 C94 C95 -2.3(6) . . . . ?
C88 C93 C94 C96 175.6(3) . . . . ?
C89 C83 C84 C85 -176.7(3) . . . . ?
C89 C83 C84 C92 1.4(5) . . . . ?
C89 C88 C93 C94 0.2(6) . . . . ?
C89 C90 C91 C92 1.1(6) . . . . ?
C89 C90 C95 C94 1.7(6) . . . . ?
C90 C91 C92 C84 0.4(6) . . . . ?
C91 C90 C95 C94 178.2(4) . . . . ?
C92 C84 C85 C80 -179.5(3) . . . . ?
C93 C88 C89 C83 -176.3(3) . . . . ?
C93 C88 C89 C90 3.0(5) . . . . ?
C93 C94 C95 C90 1.4(6) . . . . ?
C93 C94 C96 C97A 177.8(7) . . . . ?
C93 C94 C96 C97B 127.5(5) . . . . ?
C93 C94 C96 C98A -73.3(9) . . . . ?
C93 C94 C96 C98B -105.0(7) . . . . ?
C93 C94 C96 C99A 64.2(10) . . . . ?
C93 C94 C96 C99B 11.9(6) . . . . ?
C95 C90 C91 C92 -175.4(4) . . . . ?
C95 C94 C96 C97A -4.4(8) . . . . ?
C95 C94 C96 C97B -54.7(6) . . . . ?
C95 C94 C96 C98A 104.5(9) . . . . ?
C95 C94 C96 C98B 72.8(7) . . . . ?
C95 C94 C96 C99A -118.0(10) . . . . ?
C95 C94 C96 C99B -170.2(5) . . . . ?
C96 C94 C95 C90 -176.5(4) . . . . ?
C100 C101 C102 C103 0.8(5) . . . . ?
C101 C100 C105 C104 -1.7(4) . . . . ?
C101 C102 C103 C104 -2.3(5) . . . . ?
C101 C102 C103 C106 177.1(3) . . . . ?
C102 C103 C104 C105 1.9(5) . . . . ?
C102 C103 C106 C107 31.0(4) . . . . ?
C102 C103 C106 C111 -147.2(3) . . . . ?
C103 C104 C105 C100 0.1(5) . . . . ?
C103 C106 C107 C108 -176.8(3) . . . . ?
C103 C106 C111 C110 175.6(3) . . . . ?
C104 C103 C106 C107 -149.5(3) . . . . ?
C104 C103 C106 C111 32.2(4) . . . . ?
C105 C100 C101 C102 1.3(5) . . . . ?
C106 C103 C104 C105 -177.6(3) . . . . ?
C106 C107 C108 C109 1.0(5) . . . . ?
C106 C107 C108 C112 -179.5(3) . . . . ?
C107 C106 C111 C110 -2.7(5) . . . . ?
C107 C108 C109 C110 -2.3(5) . . . . ?
C107 C108 C109 C115 177.2(3) . . . . ?
C107 C108 C112 C113 -178.2(4) . . . . ?
C108 C109 C110 C111 1.2(5) . . . . ?
C108 C109 C110 C118 -179.2(3) . . . . ?
C108 C109 C115 C114 0.6(5) . . . . ?
C108 C109 C115 C116 -179.4(3) . . . . ?
C108 C112 C113 C114 1.4(6) . . . . ?
C109 C108 C112 C113 1.3(6) . . . . ?
C109 C110 C111 C106 1.4(5) . . . . ?
C109 C110 C118 C117 -1.5(5) . . . . ?
C109 C115 C116 C117 -1.4(5) . . . . ?
C109 C115 C116 C121 179.1(3) . . . . ?
C110 C109 C115 C114 -179.9(3) . . . . ?
C110 C109 C115 C116 0.1(5) . . . . ?
C111 C106 C107 C108 1.4(5) . . . . ?
C111 C110 C118 C117 178.1(3) . . . . ?
C112 C108 C109 C110 178.2(3) . . . . ?
C112 C108 C109 C115 -2.3(5) . . . . ?
C112 C113 C114 C115 -3.1(6) . . . . ?
C112 C113 C114 C119 178.7(4) . . . . ?
C113 C114 C115 C109 2.1(5) . . . . ?
C113 C114 C115 C116 -178.0(4) . . . . ?
C113 C114 C119 C120 179.7(4) . . . . ?
C114 C115 C116 C117 178.7(3) . . . . ?
C114 C115 C116 C121 -0.9(5) . . . . ?
C114 C119 C120 C121 -2.6(6) . . . . ?
C114 C119 C120 C122 178.4(4) . . . . ?
C115 C109 C110 C111 -178.4(3) . . . . ?
C115 C109 C110 C118 1.3(5) . . . . ?
C115 C114 C119 C120 1.5(6) . . . . ?
C115 C116 C117 C118 1.1(6) . . . . ?
C115 C116 C121 C120 -0.2(6) . . . . ?
C116 C117 C118 C110 0.3(6) . . . . ?
C117 C116 C121 C120 -179.8(4) . . . . ?
C118 C110 C111 C106 -178.3(3) . . . . ?
C119 C114 C115 C109 -179.7(3) . . . . ?
C119 C114 C115 C116 0.3(5) . . . . ?
C119 C120 C121 C116 2.0(6) . . . . ?
C119 C120 C122 C123 0.8(6) . . . . ?
C119 C120 C122 C124 121.1(5) . . . . ?
C119 C120 C122 C125 -118.0(5) . . . . ?
C121 C116 C117 C118 -179.3(4) . . . . ?
C121 C120 C122 C123 -178.2(4) . . . . ?
C121 C120 C122 C124 -57.9(6) . . . . ?
C121 C120 C122 C125 63.0(5) . . . . ?
C122 C120 C121 C116 -179.0(4) . . . . ?
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 0.154 0.682 0.251 46.3 0.0 ?
2 0.500 0.000 0.500 476.7 120.7 '2 CHCl3'
3 0.846 0.318 0.749 46.3 0.0 ?
