#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:28:05 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133020.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_7133020
loop_
_publ_author_name
'Arya, Yogita'
'Ansari, Toufik'
'Bera, Sudip Kumar'
'Panda, Sanjib'
'Indra, Arindam'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Superior electrocatalytic hydrogen evolution activity of a triply bridged
 diruthenium(II) complex on a carbon cloth support.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6011
_journal_page_last               6014
_journal_paper_doi               10.1039/d4cc01173b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C62 H47 Cl N6 O2 P2 Ru2, 2(Cl O4)'
_chemical_formula_sum            'C62 H47 Cl3 N6 O10 P2 Ru2'
_chemical_formula_weight         1406.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-29
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-01-02 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.604(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7908(5)
_cell_length_b                   15.1911(4)
_cell_length_c                   23.1446(8)
_cell_measurement_reflns_used    6522
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      19.6720
_cell_measurement_theta_min      1.6390
_cell_volume                     6632.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_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   -101.42  30.58   0.50   10.00    --   -1.51 -59.25 164.08  264
  2  ω   -101.42  30.58   0.50   10.00    --   -1.51 -59.25  92.08  264
  3  ω   -101.42  30.58   0.50   10.00    --   -1.51 -59.25  20.08  264
  4  φ    -14.27 194.73   0.50   10.00  89.34  -1.51  31.50    --   418
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0340339000
_diffrn_orient_matrix_UB_12      -0.0142685000
_diffrn_orient_matrix_UB_13      0.0002432000
_diffrn_orient_matrix_UB_21      0.0026084000
_diffrn_orient_matrix_UB_22      -0.0369771000
_diffrn_orient_matrix_UB_23      -0.0179058000
_diffrn_orient_matrix_UB_31      0.0157791000
_diffrn_orient_matrix_UB_32      -0.0246697000
_diffrn_orient_matrix_UB_33      0.0267141000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1481
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            104037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.628
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       needle
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         11661
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0583
_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)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6875
_reflns_number_total             11661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01173b2.cif
_cod_data_source_block           '[1](ClO4)2'
_cod_depositor_comments
'Adding full bibliography for 7133020--7133023.cif.'
_cod_original_cell_volume        6632.4(3)
_cod_database_code               7133020
_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   0.832
_shelx_estimated_absorpt_t_min   0.796
_reflns_odcompleteness_completeness 88.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.75
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C48-C53
 1.45 with sigma of 0.02
 C53-C48
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(Cl3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
4. Others
 Fixed Sof: O8(0.5) O10(0.5) O9(0.5) O12(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C24(H24), C23(H23), C22(H22), C1(H1), C62(H62), C30(H30), C10(H10),
 C47(H47), C26(H26), C7(H7), C43(H43), C38(H38), C39(H39), C18(H18), C55(H55),
 C59(H59), C2(H2), C27(H27), C4(H4), C41(H41), C3(H3), C46(H46), C40(H40),
 C9(H9), C28(H28), C45(H45), C36(H36), C29(H29), C15(H15), C58(H58), C57(H57),
 C32(H32), C16(H16), C17(H17), C8(H8), C56(H56), C44(H44), C34(H34), C49(H49),
 C50(H50), C33(H33), C51(H51), C35(H35), C52(H52), C53(H53)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 34.567
_oxdiff_exptl_absorpt_empirical_full_min 0.539
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.74808(2) 0.50427(3) 0.68711(2) 0.04145(15) Uani 1 1 d . . . . .
Ru2 Ru 0.81425(2) 0.37801(3) 0.63019(2) 0.04234(15) Uani 1 1 d . . . . .
P1 P 0.75211(7) 0.47378(10) 0.78417(7) 0.0465(4) Uani 1 1 d . . . . .
Cl1 Cl 0.74416(7) 0.49975(10) 0.58097(7) 0.0582(4) Uani 1 1 d . . . . .
P2 P 0.82651(8) 0.30886(11) 0.54431(7) 0.0529(4) Uani 1 1 d . . . . .
Cl2 Cl 0.44144(11) 0.44091(13) 0.70786(11) 0.0865(6) Uani 1 1 d . . . . .
Cl3 Cl 1.13946(12) 0.37749(17) 0.76649(15) 0.1116(8) Uani 1 1 d . U . . .
N4 N 0.7336(2) 0.2922(3) 0.63936(19) 0.0427(11) Uani 1 1 d . . . . .
N2 N 0.6457(2) 0.4473(3) 0.64646(19) 0.0400(11) Uani 1 1 d . . . . .
N5 N 0.8706(2) 0.2782(3) 0.68411(19) 0.0411(11) Uani 1 1 d . . . . .
N1 N 0.6781(2) 0.6128(3) 0.6762(2) 0.0486(12) Uani 1 1 d . . . . .
N3 N 0.5348(2) 0.4694(3) 0.5938(2) 0.0490(12) Uani 1 1 d . . . . .
N6 N 0.7049(2) 0.1613(3) 0.6653(2) 0.0509(12) Uani 1 1 d . . . . .
O1 O 0.8842(2) 0.6012(3) 0.7332(2) 0.0755(14) Uani 1 1 d . . . . .
O2 O 0.9409(2) 0.4876(3) 0.6360(2) 0.0821(15) Uani 1 1 d . . . . .
C6 C 0.5940(3) 0.5067(4) 0.6321(2) 0.0428(13) Uani 1 1 d . . . . .
C21 C 0.8675(3) 0.1369(4) 0.7291(3) 0.0549(16) Uani 1 1 d . . . . .
H21 H 0.841186 0.087569 0.735451 0.066 Uiso 1 1 calc R . . . .
C12 C 0.6211(3) 0.3714(4) 0.6185(2) 0.0422(13) Uani 1 1 d . . . . .
C13 C 0.6626(3) 0.2923(4) 0.6300(2) 0.0433(14) Uani 1 1 d . . . . .
C20 C 0.8344(3) 0.2067(4) 0.6924(2) 0.0471(14) Uani 1 1 d . . . . .
O6 O 0.4630(3) 0.3743(3) 0.6731(2) 0.0921(16) Uani 1 1 d . . . . .
C19 C 0.7592(3) 0.2145(4) 0.6637(3) 0.0502(15) Uani 1 1 d . . . . .
C11 C 0.5509(3) 0.3838(4) 0.5836(2) 0.0457(14) Uani 1 1 d . . . . .
C24 C 0.9406(3) 0.2802(4) 0.7117(2) 0.0482(15) Uani 1 1 d . . . . .
H24 H 0.966669 0.330177 0.705985 0.058 Uiso 1 1 calc R . . . .
C25 C 0.8384(3) 0.4538(4) 0.8389(3) 0.0492(15) Uani 1 1 d . . . . .
C23 C 0.9761(3) 0.2134(4) 0.7479(3) 0.0579(17) Uani 1 1 d . . . . .
H23 H 1.025778 0.217311 0.767038 0.069 Uiso 1 1 calc R . . . .
C37 C 0.7063(3) 0.3719(4) 0.7905(3) 0.0526(15) Uani 1 1 d . . . . .
C22 C 0.9396(3) 0.1417(4) 0.7559(3) 0.0640(18) Uani 1 1 d . . . . .
H22 H 0.963886 0.094300 0.780137 0.077 Uiso 1 1 calc R . . . .
O3 O 0.4745(4) 0.5204(4) 0.7029(3) 0.126(2) Uani 1 1 d . . . . .
C1 C 0.6973(3) 0.6936(4) 0.6939(3) 0.0631(18) Uani 1 1 d . . . . .
H1 H 0.746494 0.706639 0.707824 0.076 Uiso 1 1 calc R . . . .
C62 C 0.7444(3) 0.2979(4) 0.8154(3) 0.0657(18) Uani 1 1 d . . . . .
H62 H 0.794692 0.300726 0.830235 0.079 Uiso 1 1 calc R . . . .
C42 C 0.8977(3) 0.2301(5) 0.5662(3) 0.0596(17) Uani 1 1 d . . . . .
C5 C 0.6072(3) 0.5952(4) 0.6530(2) 0.0466(14) Uani 1 1 d . . . . .
C30 C 0.8482(3) 0.4670(4) 0.8999(3) 0.0579(17) Uani 1 1 d . . . . .
H30 H 0.811708 0.493473 0.912791 0.069 Uiso 1 1 calc R . . . .
C61 C 0.8313(3) 0.5655(4) 0.7157(3) 0.0539(16) Uani 1 1 d . . . . .
C31 C 0.7171(3) 0.5636(4) 0.8183(3) 0.0571(16) Uani 1 1 d . . . . .
C14 C 0.6427(3) 0.2113(4) 0.6447(3) 0.0491(15) Uani 1 1 d . . . . .
C54 C 0.7469(3) 0.2487(4) 0.5017(2) 0.0525(15) Uani 1 1 d . . . . .
C10 C 0.4999(3) 0.3304(4) 0.5435(3) 0.0604(17) Uani 1 1 d . . . . .
H10 H 0.510529 0.271329 0.535838 0.073 Uiso 1 1 calc R . . . .
C47 C 0.9663(3) 0.2590(5) 0.5722(3) 0.076(2) Uani 1 1 d . . . . .
H47 H 0.974082 0.316443 0.559288 0.091 Uiso 1 1 calc R . . . .
C26 C 0.8932(3) 0.4154(4) 0.8215(3) 0.0621(17) Uani 1 1 d . . . . .
H26 H 0.887738 0.406776 0.779681 0.075 Uiso 1 1 calc R . . . .
C7 C 0.4676(3) 0.5034(4) 0.5656(3) 0.0635(18) Uani 1 1 d . . . . .
H7 H 0.455956 0.562028 0.573138 0.076 Uiso 1 1 calc R . . . .
C43 C 0.8886(4) 0.1465(5) 0.5862(3) 0.0676(19) Uani 1 1 d . . . . .
H43 H 0.842240 0.126057 0.582954 0.081 Uiso 1 1 calc R . . . .
C60 C 0.8925(3) 0.4453(4) 0.6334(3) 0.0549(16) Uani 1 1 d . . . . .
C38 C 0.6329(3) 0.3648(4) 0.7679(3) 0.0574(16) Uani 1 1 d . . . . .
H38 H 0.605464 0.414092 0.748970 0.069 Uiso 1 1 calc R . . . .
C39 C 0.5998(4) 0.2867(5) 0.7729(3) 0.071(2) Uani 1 1 d . . . . .
H39 H 0.549542 0.283307 0.758367 0.086 Uiso 1 1 calc R . . . .
C18 C 0.7028(3) 0.0751(4) 0.6822(3) 0.0694(19) Uani 1 1 d . . . . .
H18 H 0.744890 0.040737 0.693712 0.083 Uiso 1 1 calc R . . . .
C55 C 0.7490(3) 0.1709(5) 0.4734(3) 0.0705(19) Uani 1 1 d . . . . .
H55 H 0.793369 0.143396 0.477762 0.085 Uiso 1 1 calc R . . . .
C59 C 0.6829(3) 0.2896(4) 0.4944(3) 0.0634(18) Uani 1 1 d . . . . .
H59 H 0.680702 0.344487 0.513482 0.076 Uiso 1 1 calc R . . . .
C2 C 0.6504(4) 0.7601(4) 0.6935(3) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.666629 0.817891 0.706107 0.093 Uiso 1 1 calc R . . . .
C27 C 0.9553(3) 0.3896(5) 0.8641(3) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.992348 0.363258 0.851947 0.087 Uiso 1 1 calc R . . . .
C4 C 0.5577(3) 0.6589(4) 0.6539(3) 0.0599(17) Uani 1 1 d . . . . .
H4 H 0.508594 0.645221 0.640259 0.072 Uiso 1 1 calc R . . . .
C41 C 0.7104(4) 0.2198(5) 0.8190(3) 0.082(2) Uani 1 1 d . . . . .
H41 H 0.737530 0.169363 0.835978 0.099 Uiso 1 1 calc R . . . .
O4 O 0.4645(4) 0.4180(4) 0.7708(3) 0.133(2) Uani 1 1 d . . . . .
C3 C 0.5794(4) 0.7408(5) 0.6742(3) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.545573 0.784670 0.675224 0.087 Uiso 1 1 calc R . . . .
C46 C 1.0234(4) 0.2031(7) 0.5972(4) 0.089(3) Uani 1 1 d . . . . .
H46 H 1.070241 0.222402 0.601260 0.107 Uiso 1 1 calc R . . . .
C40 C 0.6378(4) 0.2139(5) 0.7984(3) 0.080(2) Uani 1 1 d . . . . .
H40 H 0.614445 0.160373 0.801771 0.096 Uiso 1 1 calc R . . . .
C9 C 0.4350(3) 0.3652(5) 0.5160(3) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.399767 0.330356 0.488564 0.083 Uiso 1 1 calc R . . . .
C28 C 0.9627(4) 0.4026(5) 0.9239(4) 0.077(2) Uani 1 1 d . . . . .
H28 H 1.005007 0.383822 0.953410 0.093 Uiso 1 1 calc R . . . .
C48 C 0.8475(3) 0.3727(5) 0.4862(3) 0.0653(18) Uani 1 1 d D . . . .
C45 C 1.0124(5) 0.1217(7) 0.6158(4) 0.093(3) Uani 1 1 d . . . . .
H45 H 1.051817 0.084125 0.632704 0.112 Uiso 1 1 calc R . . . .
C36 C 0.6510(4) 0.5665(5) 0.8253(3) 0.081(2) Uani 1 1 d . . . . .
H36 H 0.621500 0.515807 0.816603 0.097 Uiso 1 1 calc R . . . .
C29 C 0.9108(4) 0.4418(5) 0.9424(3) 0.071(2) Uani 1 1 d . . . . .
H29 H 0.917677 0.451870 0.984333 0.085 Uiso 1 1 calc R . . . .
C15 C 0.5785(3) 0.1723(4) 0.6462(3) 0.0631(18) Uani 1 1 d . . . . .
H15 H 0.535567 0.204778 0.633142 0.076 Uiso 1 1 calc R . . . .
C58 C 0.6216(3) 0.2495(5) 0.4588(3) 0.075(2) Uani 1 1 d . . . . .
H58 H 0.577208 0.277727 0.453149 0.091 Uiso 1 1 calc R . . . .
C57 C 0.6235(4) 0.1704(6) 0.4316(3) 0.078(2) Uani 1 1 d . . . . .
H57 H 0.580842 0.143006 0.408336 0.094 Uiso 1 1 calc R . . . .
C32 C 0.7591(4) 0.6385(5) 0.8322(3) 0.075(2) Uani 1 1 d . . . . .
H32 H 0.805184 0.637795 0.827508 0.090 Uiso 1 1 calc R . . . .
C16 C 0.5781(4) 0.0890(5) 0.6661(4) 0.081(2) Uani 1 1 d . . . . .
H16 H 0.535365 0.063638 0.669057 0.097 Uiso 1 1 calc R . . . .
C17 C 0.6409(4) 0.0400(5) 0.6824(4) 0.087(2) Uani 1 1 d . . . . .
H17 H 0.639506 -0.019863 0.693932 0.105 Uiso 1 1 calc R . . . .
C8 C 0.4199(3) 0.4511(6) 0.5276(3) 0.077(2) Uani 1 1 d . . . . .
H8 H 0.373957 0.473888 0.507833 0.093 Uiso 1 1 calc R . . . .
C56 C 0.6868(4) 0.1310(5) 0.4381(3) 0.082(2) Uani 1 1 d . . . . .
H56 H 0.688794 0.076449 0.418618 0.099 Uiso 1 1 calc R . . . .
C44 C 0.9462(5) 0.0927(5) 0.6108(3) 0.085(2) Uani 1 1 d . . . . .
H44 H 0.939402 0.035192 0.624273 0.102 Uiso 1 1 calc R . . . .
C34 C 0.6664(5) 0.7150(7) 0.8580(4) 0.105(3) Uani 1 1 d . . . . .
H34 H 0.648232 0.766823 0.870813 0.126 Uiso 1 1 calc R . . . .
C49 C 0.8740(4) 0.3308(6) 0.4451(3) 0.090(2) Uani 1 1 d . . . . .
H49 H 0.882410 0.269177 0.448644 0.108 Uiso 1 1 calc R . . . .
C50 C 0.8883(5) 0.3761(8) 0.3993(4) 0.111(3) Uani 1 1 d . . . . .
H50 H 0.905679 0.345017 0.371073 0.133 Uiso 1 1 calc R . . . .
O5 O 0.3703(3) 0.4515(6) 0.6888(4) 0.196(4) Uani 1 1 d . . . . .
C33 C 0.7349(5) 0.7136(5) 0.8526(4) 0.094(2) Uani 1 1 d . . . . .
H33 H 0.764429 0.764110 0.862926 0.112 Uiso 1 1 calc R . . . .
C51 C 0.8788(7) 0.4612(9) 0.3931(5) 0.144(4) Uani 1 1 d . . . . .
H51 H 0.890060 0.491531 0.361331 0.173 Uiso 1 1 calc R . . . .
C35 C 0.6271(5) 0.6420(7) 0.8446(4) 0.108(3) Uani 1 1 d . . . . .
H35 H 0.580759 0.642560 0.848773 0.130 Uiso 1 1 calc R . . . .
C52 C 0.8529(6) 0.5055(8) 0.4322(5) 0.157(4) Uani 1 1 d . U . . .
H52 H 0.843950 0.566914 0.426839 0.189 Uiso 1 1 calc R . . . .
C53 C 0.8387(6) 0.4611(6) 0.4814(4) 0.131(4) Uani 1 1 d D . . . .
H53 H 0.823320 0.492909 0.510436 0.158 Uiso 1 1 calc R . . . .
O11 O 1.1969(4) 0.4160(5) 0.7685(6) 0.239(6) Uani 1 1 d . . . . .
O8 O 1.1206(16) 0.332(2) 0.8103(7) 0.292(18) Uani 0.5 1 d . . P A 1
O10 O 1.1387(10) 0.3054(14) 0.7252(10) 0.195(7) Uani 0.5 1 d . U P A 1
O7 O 1.0819(4) 0.4172(6) 0.7373(7) 0.268(7) Uani 1 1 d . . . . .
O9 O 1.1466(16) 0.4287(14) 0.8258(12) 0.251(11) Uani 0.5 1 d . . P A 2
O12 O 1.1439(6) 0.2924(8) 0.7819(7) 0.097(4) Uani 0.5 1 d . U P A 2
H H 0.798(3) 0.414(3) 0.701(2) 0.058(15) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ru2 Ru1 H 37.9(17) . . ?
P1 Ru1 Ru2 115.79(4) . . ?
P1 Ru1 Cl1 166.62(6) . . ?
P1 Ru1 H 78.2(17) . . ?
Cl1 Ru1 Ru2 52.81(4) . . ?
Cl1 Ru1 H 90.8(17) . . ?
N2 Ru1 Ru2 91.76(12) . . ?
N2 Ru1 P1 95.60(12) . . ?
N2 Ru1 Cl1 78.94(12) . . ?
N2 Ru1 H 100.7(17) . . ?
N1 Ru1 Ru2 147.25(13) . . ?
N1 Ru1 P1 95.91(13) . . ?
N1 Ru1 Cl1 94.66(13) . . ?
N1 Ru1 N2 76.39(17) . . ?
N1 Ru1 H 173.2(17) . . ?
C61 Ru1 Ru2 91.13(18) . . ?
C61 Ru1 P1 89.30(19) . . ?
C61 Ru1 Cl1 97.43(19) . . ?
C61 Ru1 N2 172.6(2) . . ?
C61 Ru1 N1 97.6(2) . . ?
C61 Ru1 H 85.8(17) . . ?
Ru1 Ru2 H 33.4(15) . . ?
Cl1 Ru2 Ru1 54.44(4) . . ?
Cl1 Ru2 H 87.9(15) . . ?
P2 Ru2 Ru1 151.40(4) . . ?
P2 Ru2 Cl1 97.93(6) . . ?
P2 Ru2 H 170.0(15) . . ?
N4 Ru2 Ru1 84.43(12) . . ?
N4 Ru2 Cl1 100.26(12) . . ?
N4 Ru2 P2 94.82(12) . . ?
N4 Ru2 H 76.0(15) . . ?
N5 Ru2 Ru1 116.96(12) . . ?
N5 Ru2 Cl1 171.36(12) . . ?
N5 Ru2 P2 90.45(12) . . ?
N5 Ru2 N4 76.86(17) . . ?
N5 Ru2 H 83.5(15) . . ?
C60 Ru2 Ru1 96.08(19) . . ?
C60 Ru2 Cl1 87.08(19) . . ?
C60 Ru2 P2 88.9(2) . . ?
C60 Ru2 N4 171.2(2) . . ?
C60 Ru2 N5 95.2(2) . . ?
C60 Ru2 H 99.6(15) . . ?
C25 P1 Ru1 117.9(2) . . ?
C25 P1 C37 100.8(3) . . ?
C37 P1 Ru1 112.5(2) . . ?
C31 P1 Ru1 111.9(2) . . ?
C31 P1 C25 102.9(3) . . ?
C31 P1 C37 109.8(3) . . ?
Ru2 Cl1 Ru1 72.75(5) . . ?
C42 P2 Ru2 109.6(2) . . ?
C42 P2 C54 107.0(3) . . ?
C42 P2 C48 103.3(3) . . ?
C54 P2 Ru2 112.97(19) . . ?
C48 P2 Ru2 120.1(3) . . ?
C48 P2 C54 102.8(3) . . ?
O3 Cl2 O6 109.8(3) . . ?
O3 Cl2 O4 106.3(4) . . ?
O4 Cl2 O6 110.0(3) . . ?
O5 Cl2 O6 111.0(4) . . ?
O5 Cl2 O3 109.8(5) . . ?
O5 Cl2 O4 109.9(5) . . ?
O11 Cl3 O8 130.4(12) . . ?
O11 Cl3 O10 101.7(9) . . ?
O11 Cl3 O7 116.5(7) . . ?
O11 Cl3 O9 84.0(11) . . ?
O11 Cl3 O12 116.7(7) . . ?
O8 Cl3 O10 99.0(13) . . ?
O7 Cl3 O8 103.2(16) . . ?
O7 Cl3 O10 100.2(10) . . ?
O7 Cl3 O9 93.3(10) . . ?
O7 Cl3 O12 124.8(7) . . ?
O12 Cl3 O9 105.6(10) . . ?
C13 N4 Ru2 139.3(4) . . ?
C19 N4 Ru2 112.6(3) . . ?
C19 N4 C13 108.0(4) . . ?
C6 N2 Ru1 112.9(4) . . ?
C6 N2 C12 108.9(4) . . ?
C12 N2 Ru1 135.8(3) . . ?
C20 N5 Ru2 117.7(3) . . ?
C24 N5 Ru2 124.3(4) . . ?
C24 N5 C20 117.9(5) . . ?
C1 N1 Ru1 125.0(4) . . ?
C1 N1 C5 118.0(5) . . ?
C5 N1 Ru1 116.8(4) . . ?
C6 N3 C11 107.8(4) . . ?
C6 N3 C7 131.6(5) . . ?
C11 N3 C7 120.6(5) . . ?
C19 N6 C14 106.8(5) . . ?
C19 N6 C18 132.2(5) . . ?
C18 N6 C14 121.0(5) . . ?
N2 C6 N3 109.1(5) . . ?
N2 C6 C5 120.5(5) . . ?
N3 C6 C5 130.3(5) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C22 C21 C20 117.9(6) . . ?
N2 C12 C13 121.9(4) . . ?
N2 C12 C11 108.5(5) . . ?
C11 C12 C13 129.4(5) . . ?
N4 C13 C12 122.5(5) . . ?
N4 C13 C14 108.8(5) . . ?
C14 C13 C12 127.6(5) . . ?
N5 C20 C21 121.9(5) . . ?
N5 C20 C19 112.8(5) . . ?
C21 C20 C19 125.1(6) . . ?
N4 C19 N6 109.6(5) . . ?
N4 C19 C20 118.3(5) . . ?
N6 C19 C20 131.0(6) . . ?
N3 C11 C12 105.7(5) . . ?
N3 C11 C10 120.1(5) . . ?
C12 C11 C10 134.2(6) . . ?
N5 C24 H24 118.6 . . ?
N5 C24 C23 122.8(6) . . ?
C23 C24 H24 118.6 . . ?
C30 C25 P1 120.0(5) . . ?
C30 C25 C26 118.4(5) . . ?
C26 C25 P1 121.2(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C62 C37 P1 120.2(5) . . ?
C62 C37 C38 118.1(6) . . ?
C38 C37 P1 121.6(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(6) . . ?
C2 C1 H1 118.1 . . ?
C37 C62 H62 119.6 . . ?
C41 C62 C37 120.7(6) . . ?
C41 C62 H62 119.6 . . ?
C47 C42 P2 118.3(6) . . ?
C43 C42 P2 122.3(5) . . ?
C43 C42 C47 118.6(6) . . ?
N1 C5 C6 112.3(5) . . ?
N1 C5 C4 120.3(6) . . ?
C4 C5 C6 127.4(5) . . ?
C25 C30 H30 119.8 . . ?
C25 C30 C29 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
O1 C61 Ru1 177.8(6) . . ?
C36 C31 P1 125.4(6) . . ?
C36 C31 C32 118.3(6) . . ?
C32 C31 P1 115.8(5) . . ?
N6 C14 C15 118.0(5) . . ?
C13 C14 N6 106.5(5) . . ?
C13 C14 C15 135.5(6) . . ?
C55 C54 P2 123.2(5) . . ?
C55 C54 C59 119.7(6) . . ?
C59 C54 P2 116.9(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 C11 118.3(6) . . ?
C9 C10 H10 120.8 . . ?
C42 C47 H47 120.2 . . ?
C46 C47 C42 119.5(8) . . ?
C46 C47 H47 120.2 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
N3 C7 H7 120.9 . . ?
C8 C7 N3 118.2(6) . . ?
C8 C7 H7 120.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(7) . . ?
C44 C43 H43 119.7 . . ?
O2 C60 Ru2 179.2(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(6) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(7) . . ?
C40 C39 H39 119.3 . . ?
N6 C18 H18 120.4 . . ?
C17 C18 N6 119.3(6) . . ?
C17 C18 H18 120.4 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(6) . . ?
C56 C55 H55 119.6 . . ?
C54 C59 H59 120.6 . . ?
C54 C59 C58 118.9(6) . . ?
C58 C59 H59 120.6 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(7) . . ?
C3 C2 H2 121.0 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(7) . . ?
C28 C27 H27 120.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C62 C41 H41 119.5 . . ?
C40 C41 C62 120.9(7) . . ?
C40 C41 H41 119.5 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.2 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.3(8) . . ?
C45 C46 H46 119.9 . . ?
C39 C40 C41 118.6(7) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.5(6) . . ?
C8 C9 H9 119.7 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(6) . . ?
C29 C28 H28 119.2 . . ?
C49 C48 P2 119.3(6) . . ?
C53 C48 P2 122.8(6) . . ?
C53 C48 C49 117.9(7) . . ?
C46 C45 H45 119.5 . . ?
C46 C45 C44 121.1(8) . . ?
C44 C45 H45 119.5 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.3(8) . . ?
C35 C36 H36 119.9 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C59 C58 H58 119.3 . . ?
C57 C58 C59 121.4(6) . . ?
C57 C58 H58 119.3 . . ?
C58 C57 H57 120.2 . . ?
C56 C57 C58 119.6(7) . . ?
C56 C57 H57 120.2 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(7) . . ?
C33 C32 H32 119.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 121.8(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C7 C8 C9 122.3(6) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.7(7) . . ?
C57 C56 H56 120.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(8) . . ?
C45 C44 H44 120.0 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C35 C34 C33 118.7(8) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(9) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.7(10) . . ?
C51 C50 H50 119.1 . . ?
C32 C33 C34 119.4(8) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.5(11) . . ?
C52 C51 H51 120.2 . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.5(8) . . ?
C34 C35 H35 118.8 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.5(11) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 C52 119.0(9) . . ?
C48 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
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 Ru2 2.8588(6) . ?
Ru1 P1 2.2713(16) . ?
Ru1 Cl1 2.4353(16) . ?
Ru1 N2 2.142(4) . ?
Ru1 N1 2.118(4) . ?
Ru1 C61 1.832(6) . ?
Ru1 H 1.66(5) . ?
Ru2 Cl1 2.3846(15) . ?
Ru2 P2 2.3249(16) . ?
Ru2 N4 2.121(4) . ?
Ru2 N5 2.064(4) . ?
Ru2 C60 1.839(7) . ?
Ru2 H 1.85(5) . ?
P1 C25 1.818(6) . ?
P1 C37 1.822(6) . ?
P1 C31 1.816(6) . ?
P2 C42 1.801(6) . ?
P2 C54 1.830(6) . ?
P2 C48 1.805(7) . ?
Cl2 O6 1.435(5) . ?
Cl2 O3 1.395(5) . ?
Cl2 O4 1.432(6) . ?
Cl2 O5 1.351(6) . ?
Cl3 O11 1.266(7) . ?
Cl3 O8 1.369(17) . ?
Cl3 O10 1.45(2) . ?
Cl3 O7 1.285(8) . ?
Cl3 O9 1.55(2) . ?
Cl3 O12 1.337(12) . ?
N4 C13 1.357(6) . ?
N4 C19 1.339(7) . ?
N2 C6 1.329(6) . ?
N2 C12 1.339(6) . ?
N5 C20 1.346(7) . ?
N5 C24 1.339(6) . ?
N1 C1 1.313(7) . ?
N1 C5 1.368(7) . ?
N3 C6 1.362(7) . ?
N3 C11 1.377(7) . ?
N3 C7 1.390(7) . ?
N6 C19 1.354(7) . ?
N6 C14 1.402(7) . ?
N6 C18 1.370(7) . ?
O1 C61 1.139(6) . ?
O2 C60 1.139(6) . ?
C6 C5 1.426(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(8) . ?
C21 C22 1.374(8) . ?
C12 C13 1.434(7) . ?
C12 C11 1.393(7) . ?
C13 C14 1.365(7) . ?
C20 C19 1.439(7) . ?
C11 C10 1.405(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.366(8) . ?
C25 C30 1.381(8) . ?
C25 C26 1.395(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.350(8) . ?
C37 C62 1.380(8) . ?
C37 C38 1.392(7) . ?
C22 H22 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.369(8) . ?
C62 H62 0.9500 . ?
C62 C41 1.379(9) . ?
C42 C47 1.393(8) . ?
C42 C43 1.381(9) . ?
C5 C4 1.382(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(8) . ?
C31 C36 1.367(8) . ?
C31 C32 1.387(9) . ?
C14 C15 1.411(7) . ?
C54 C55 1.358(8) . ?
C54 C59 1.375(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.356(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.391(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.340(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.339(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(9) . ?
C59 H59 0.9500 . ?
C59 C58 1.385(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.360(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.353(8) . ?
C41 H41 0.9500 . ?
C41 C40 1.373(9) . ?
C3 H3 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.348(11) . ?
C40 H40 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.384(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(9) . ?
C48 C49 1.373(9) . ?
C48 C53 1.354(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.355(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.366(10) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.348(9) . ?
C58 H58 0.9500 . ?
C58 C57 1.362(9) . ?
C57 H57 0.9500 . ?
C57 C56 1.355(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(9) . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
C56 H56 0.9500 . ?
C44 H44 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.398(11) . ?
C34 C35 1.337(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.365(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.308(13) . ?
C33 H33 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.347(13) . ?
C35 H35 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.423(12) . ?
C53 H53 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C25 C30 156.2(4) . . . . ?
Ru1 P1 C25 C26 -31.5(6) . . . . ?
Ru1 P1 C37 C62 107.3(5) . . . . ?
Ru1 P1 C37 C38 -69.4(5) . . . . ?
Ru1 P1 C31 C36 101.1(6) . . . . ?
Ru1 P1 C31 C32 -71.8(5) . . . . ?
Ru1 N2 C6 N3 165.1(3) . . . . ?
Ru1 N2 C6 C5 -10.6(6) . . . . ?
Ru1 N2 C12 C13 25.7(8) . . . . ?
Ru1 N2 C12 C11 -159.3(4) . . . . ?
Ru1 N1 C1 C2 -171.2(5) . . . . ?
Ru1 N1 C5 C6 -8.4(6) . . . . ?
Ru1 N1 C5 C4 169.0(4) . . . . ?
Ru2 P2 C42 C47 -87.5(5) . . . . ?
Ru2 P2 C42 C43 82.2(5) . . . . ?
Ru2 P2 C54 C55 -143.4(5) . . . . ?
Ru2 P2 C54 C59 42.5(5) . . . . ?
Ru2 P2 C48 C49 161.8(5) . . . . ?
Ru2 P2 C48 C53 -17.9(8) . . . . ?
Ru2 N4 C13 C12 -12.4(9) . . . . ?
Ru2 N4 C13 C14 178.7(4) . . . . ?
Ru2 N4 C19 N6 -176.7(4) . . . . ?
Ru2 N4 C19 C20 14.2(6) . . . . ?
Ru2 N5 C20 C21 -178.5(4) . . . . ?
Ru2 N5 C20 C19 -3.1(6) . . . . ?
Ru2 N5 C24 C23 179.1(4) . . . . ?
P1 C25 C30 C29 172.0(5) . . . . ?
P1 C25 C26 C27 -171.3(5) . . . . ?
P1 C37 C62 C41 -178.3(5) . . . . ?
P1 C37 C38 C39 179.4(5) . . . . ?
P1 C31 C36 C35 -171.8(6) . . . . ?
P1 C31 C32 C33 173.5(6) . . . . ?
P2 C42 C47 C46 170.9(5) . . . . ?
P2 C42 C43 C44 -170.5(5) . . . . ?
P2 C54 C55 C56 -175.5(5) . . . . ?
P2 C54 C59 C58 175.3(5) . . . . ?
P2 C48 C49 C50 177.8(6) . . . . ?
P2 C48 C53 C52 -176.5(8) . . . . ?
N4 C13 C14 N6 1.6(6) . . . . ?
N4 C13 C14 C15 178.1(7) . . . . ?
N2 C6 C5 N1 12.7(7) . . . . ?
N2 C6 C5 C4 -164.4(5) . . . . ?
N2 C12 C13 N4 -37.7(8) . . . . ?
N2 C12 C13 C14 128.9(6) . . . . ?
N2 C12 C11 N3 -1.8(6) . . . . ?
N2 C12 C11 C10 177.0(6) . . . . ?
N5 C20 C19 N4 -7.7(7) . . . . ?
N5 C20 C19 N6 -174.1(6) . . . . ?
N5 C24 C23 C22 0.6(9) . . . . ?
N1 C1 C2 C3 1.0(11) . . . . ?
N1 C5 C4 C3 4.3(9) . . . . ?
N3 C6 C5 N1 -161.9(5) . . . . ?
N3 C6 C5 C4 21.0(10) . . . . ?
N3 C11 C10 C9 -0.6(9) . . . . ?
N3 C7 C8 C9 0.5(11) . . . . ?
N6 C14 C15 C16 -0.9(9) . . . . ?
N6 C18 C17 C16 -0.4(12) . . . . ?
C6 N2 C12 C13 -173.5(5) . . . . ?
C6 N2 C12 C11 1.4(6) . . . . ?
C6 N3 C11 C12 1.5(6) . . . . ?
C6 N3 C11 C10 -177.5(5) . . . . ?
C6 N3 C7 C8 177.2(6) . . . . ?
C6 C5 C4 C3 -178.8(6) . . . . ?
C21 C20 C19 N4 167.5(5) . . . . ?
C21 C20 C19 N6 1.2(10) . . . . ?
C12 N2 C6 N3 -0.5(6) . . . . ?
C12 N2 C6 C5 -176.1(5) . . . . ?
C12 C13 C14 N6 -166.5(5) . . . . ?
C12 C13 C14 C15 10.0(11) . . . . ?
C12 C11 C10 C9 -179.2(6) . . . . ?
C13 N4 C19 N6 5.4(6) . . . . ?
C13 N4 C19 C20 -163.7(5) . . . . ?
C13 C12 C11 N3 172.7(5) . . . . ?
C13 C12 C11 C10 -8.5(11) . . . . ?
C13 C14 C15 C16 -177.1(7) . . . . ?
C20 N5 C24 C23 -0.4(8) . . . . ?
C20 C21 C22 C23 1.9(9) . . . . ?
C19 N4 C13 C12 164.5(5) . . . . ?
C19 N4 C13 C14 -4.3(6) . . . . ?
C19 N6 C14 C13 1.6(6) . . . . ?
C19 N6 C14 C15 -175.5(5) . . . . ?
C19 N6 C18 C17 176.2(7) . . . . ?
C11 N3 C6 N2 -0.7(6) . . . . ?
C11 N3 C6 C5 174.4(6) . . . . ?
C11 N3 C7 C8 -1.3(9) . . . . ?
C11 C12 C13 N4 148.5(6) . . . . ?
C11 C12 C13 C14 -44.9(9) . . . . ?
C11 C10 C9 C8 -0.2(10) . . . . ?
C24 N5 C20 C21 0.9(8) . . . . ?
C24 N5 C20 C19 176.3(5) . . . . ?
C24 C23 C22 C21 -1.4(9) . . . . ?
C25 P1 C37 C62 -19.2(6) . . . . ?
C25 P1 C37 C38 164.1(5) . . . . ?
C25 P1 C31 C36 -131.4(6) . . . . ?
C25 P1 C31 C32 55.8(6) . . . . ?
C25 C30 C29 C28 -1.0(10) . . . . ?
C25 C26 C27 C28 -0.3(10) . . . . ?
C37 P1 C25 C30 -80.9(5) . . . . ?
C37 P1 C25 C26 91.3(5) . . . . ?
C37 P1 C31 C36 -24.7(7) . . . . ?
C37 P1 C31 C32 162.5(5) . . . . ?
C37 C62 C41 C40 -0.5(11) . . . . ?
C37 C38 C39 C40 -1.8(10) . . . . ?
C22 C21 C20 N5 -1.7(9) . . . . ?
C22 C21 C20 C19 -176.5(6) . . . . ?
C1 N1 C5 C6 176.4(5) . . . . ?
C1 N1 C5 C4 -6.2(8) . . . . ?
C1 C2 C3 C4 -3.0(11) . . . . ?
C62 C37 C38 C39 2.7(9) . . . . ?
C62 C41 C40 C39 1.4(11) . . . . ?
C42 P2 C54 C55 -22.7(6) . . . . ?
C42 P2 C54 C59 163.1(5) . . . . ?
C42 P2 C48 C49 39.5(6) . . . . ?
C42 P2 C48 C53 -140.1(8) . . . . ?
C42 C47 C46 C45 -0.3(11) . . . . ?
C42 C43 C44 C45 0.3(10) . . . . ?
C5 N1 C1 C2 3.6(9) . . . . ?
C5 C4 C3 C2 0.4(10) . . . . ?
C30 C25 C26 C27 1.1(9) . . . . ?
C31 P1 C25 C30 32.5(6) . . . . ?
C31 P1 C25 C26 -155.2(5) . . . . ?
C31 P1 C37 C62 -127.3(5) . . . . ?
C31 P1 C37 C38 56.0(6) . . . . ?
C31 C36 C35 C34 -0.6(14) . . . . ?
C31 C32 C33 C34 -1.6(12) . . . . ?
C14 N6 C19 N4 -4.3(6) . . . . ?
C14 N6 C19 C20 162.9(6) . . . . ?
C14 N6 C18 C17 -3.9(10) . . . . ?
C14 C15 C16 C17 -3.2(11) . . . . ?
C54 P2 C42 C47 149.7(5) . . . . ?
C54 P2 C42 C43 -40.6(6) . . . . ?
C54 P2 C48 C49 -71.7(6) . . . . ?
C54 P2 C48 C53 108.6(8) . . . . ?
C54 C55 C56 C57 0.3(11) . . . . ?
C54 C59 C58 C57 0.7(11) . . . . ?
C10 C9 C8 C7 0.3(12) . . . . ?
C47 C42 C43 C44 -0.8(9) . . . . ?
C47 C46 C45 C44 -0.2(13) . . . . ?
C26 C25 C30 C29 -0.5(9) . . . . ?
C26 C27 C28 C29 -1.3(11) . . . . ?
C7 N3 C6 N2 -179.3(5) . . . . ?
C7 N3 C6 C5 -4.2(10) . . . . ?
C7 N3 C11 C12 -179.7(5) . . . . ?
C7 N3 C11 C10 1.3(8) . . . . ?
C43 C42 C47 C46 0.8(10) . . . . ?
C38 C37 C62 C41 -1.5(10) . . . . ?
C38 C39 C40 C41 -0.2(11) . . . . ?
C18 N6 C19 N4 175.6(6) . . . . ?
C18 N6 C19 C20 -17.2(11) . . . . ?
C18 N6 C14 C13 -178.3(5) . . . . ?
C18 N6 C14 C15 4.5(8) . . . . ?
C55 C54 C59 C58 0.9(10) . . . . ?
C59 C54 C55 C56 -1.5(10) . . . . ?
C59 C58 C57 C56 -1.9(12) . . . . ?
C27 C28 C29 C30 1.9(11) . . . . ?
C46 C45 C44 C43 0.2(12) . . . . ?
C48 P2 C42 C47 41.5(6) . . . . ?
C48 P2 C42 C43 -148.7(5) . . . . ?
C48 P2 C54 C55 85.7(6) . . . . ?
C48 P2 C54 C59 -88.4(5) . . . . ?
C48 C49 C50 C51 1.2(16) . . . . ?
C36 C31 C32 C33 0.2(11) . . . . ?
C15 C16 C17 C18 4.0(13) . . . . ?
C58 C57 C56 C55 1.3(12) . . . . ?
C32 C31 C36 C35 0.9(11) . . . . ?
C49 C48 C53 C52 3.8(15) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 C51 C52 C53 3(2) . . . . ?
C33 C34 C35 C36 -0.8(15) . . . . ?
C51 C52 C53 C48 -4.0(19) . . . . ?
C35 C34 C33 C32 1.9(13) . . . . ?
C53 C48 C49 C50 -2.5(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.068 -0.068 0.000 668.2 159.9 '2 chloroform,6 water'
2 0.461 0.039 0.500 668.2 159.9 '2 chloroform,6 water'
