#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:05:47 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703256.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_7703256
loop_
_publ_author_name
'Knöfel, Nicolai D'
'Schoo, Christoph'
'Seifert, Tim P.'
'Roesky, Peter W.'
_publ_section_title
;
 A dimolybdenum paddlewheel as a building block for heteromultimetallic
 structures.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1513
_journal_page_last               1521
_journal_paper_doi               10.1039/c9dt04167b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C100 H112 Cl8 Mo2 O8 P4 Ru4, 6(C H2 Cl2), 1[CH2Cl2], 2[CH2Cl2]'
_chemical_formula_sum            'C109 H130 Cl26 Mo2 O8 P4 Ru4'
_chemical_formula_weight         3209.86
_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     dual
_audit_creation_date             2018-07-20
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5530)
;
_audit_update_record
;
2019-10-24 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                91.633(7)
_cell_angle_beta                 100.343(7)
_cell_angle_gamma                102.881(6)
_cell_formula_units_Z            1
_cell_length_a                   11.4314(10)
_cell_length_b                   17.3797(13)
_cell_length_c                   17.3723(16)
_cell_measurement_reflns_used    23718
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      1.64
_cell_volume                     3301.4(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
 247 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23611
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.242
_diffrn_reflns_theta_min         1.635
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRED & LANA'
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       prism
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         12919
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1537P)²+18.9643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.2821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8089
_reflns_number_total             12919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04167b2.cif
_cod_data_source_block           nkca012-1
_cod_depositor_comments
'Adding full bibliography for 7703254--7703259.cif.'
_cod_database_code               7703256
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C22, C23, C24, C21, C16, C20, C19, C17, C18, C25
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
3. Uiso/Uaniso restraints and constraints
C24 \\sim C23 \\sim C22 \\sim C21 \\sim C16 \\sim C20 \\sim C19 \\sim C18 \\sim
C17 \\sim C25: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4.a Ternary CH refined with riding coordinates:
 C20(H20), C22(H22), C47(H47)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C27(H27A,H27B), C28(H28A,H28B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C46(H46)
4.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 121 electrons were 
found in a volume of 432Å^3 in 2 voids. 
This is consistent with the presence of 
1[CH2Cl2], 2[CH2Cl2] per formula unit 
which account for 126.0 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a None'
_olex2_submission_special_instructions 'No special instructions were received'
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
Ru1 Ru 0.60308(9) 0.03508(5) 0.36357(5) 0.0435(2) Uani 1 1 d . .
Ru2 Ru 0.44113(8) 0.52292(5) 0.14849(4) 0.0394(2) Uani 1 1 d . .
Mo1 Mo 0.95982(8) 0.47049(5) 0.54332(5) 0.0352(2) Uani 1 1 d . .
Cl1 Cl 0.4972(3) 0.13782(17) 0.3783(2) 0.0644(8) Uani 1 1 d . .
Cl2 Cl 0.7270(3) 0.07812(16) 0.49230(16) 0.0549(7) Uani 1 1 d . .
Cl3 Cl 0.6029(3) 0.63982(17) 0.14870(15) 0.0514(7) Uani 1 1 d . .
Cl4 Cl 0.5960(3) 0.44663(18) 0.16622(15) 0.0510(7) Uani 1 1 d . .
P1 P 0.7495(3) 0.13099(15) 0.31812(16) 0.0419(6) Uani 1 1 d . .
P2 P 0.4837(2) 0.54045(15) 0.28545(14) 0.0367(6) Uani 1 1 d . .
O1 O 0.8882(6) 0.3662(4) 0.4684(4) 0.0396(15) Uani 1 1 d . .
O2 O 0.9748(6) 0.4290(4) 0.3764(4) 0.0420(16) Uani 1 1 d . .
O3 O 0.7972(6) 0.5065(4) 0.5074(4) 0.0378(15) Uani 1 1 d . .
O4 O 0.8819(6) 0.5703(4) 0.4155(4) 0.0368(15) Uani 1 1 d . .
C1 C 0.9125(10) 0.3678(6) 0.4006(6) 0.042(2) Uani 1 1 d . .
C2 C 0.8741(11) 0.2934(6) 0.3453(6) 0.045(2) Uani 1 1 d . .
H2A H 0.835686 0.306636 0.293172 0.055 Uiso 1 1 calc R .
H2B H 0.947994 0.274953 0.338884 0.055 Uiso 1 1 calc R .
C3 C 0.7860(11) 0.2269(6) 0.3732(6) 0.047(3) Uani 1 1 d . .
H3A H 0.708692 0.243709 0.372837 0.056 Uiso 1 1 calc R .
H3B H 0.820072 0.219797 0.428333 0.056 Uiso 1 1 calc R .
C4 C 0.9007(11) 0.1066(6) 0.3222(6) 0.045(2) Uani 1 1 d . .
C5 C 0.9853(12) 0.1445(7) 0.2800(7) 0.052(3) Uani 1 1 d . .
H5 H 0.963720 0.181940 0.244509 0.063 Uiso 1 1 calc R .
C6 C 1.0990(13) 0.1298(8) 0.2877(7) 0.062(3) Uani 1 1 d . .
H6 H 1.154939 0.156271 0.257391 0.074 Uiso 1 1 calc R .
C7 C 1.1331(11) 0.0764(7) 0.3397(7) 0.056(3) Uani 1 1 d . .
H7 H 1.211729 0.065250 0.344656 0.067 Uiso 1 1 calc R .
C8 C 1.0484(12) 0.0381(7) 0.3857(7) 0.057(3) Uani 1 1 d . .
H8 H 1.069395 0.001442 0.422266 0.069 Uiso 1 1 calc R .
C9 C 0.9362(10) 0.0558(6) 0.3755(6) 0.043(2) Uani 1 1 d . .
H9 H 0.880174 0.031692 0.406949 0.052 Uiso 1 1 calc R .
C10 C 0.7059(11) 0.1518(6) 0.2170(7) 0.048(3) Uani 1 1 d . .
C11 C 0.6400(10) 0.2096(7) 0.1972(9) 0.061(3) Uani 1 1 d . .
H11 H 0.622129 0.240990 0.237205 0.073 Uiso 1 1 calc R .
C12 C 0.6007(14) 0.2207(8) 0.1190(9) 0.077(4) Uani 1 1 d . .
H12 H 0.556276 0.260147 0.105716 0.093 Uiso 1 1 calc R .
C13 C 0.6253(14) 0.1757(9) 0.0604(8) 0.078(5) Uani 1 1 d . .
H13 H 0.596862 0.183932 0.007186 0.094 Uiso 1 1 calc R .
C14 C 0.6903(15) 0.1189(10) 0.0777(8) 0.077(4) Uani 1 1 d . .
H14 H 0.710172 0.089847 0.036740 0.092 Uiso 1 1 calc R .
C15 C 0.7266(11) 0.1044(7) 0.1550(7) 0.053(3) Uani 1 1 d . .
H15 H 0.765788 0.062188 0.166878 0.063 Uiso 1 1 calc R .
C16 C 0.5583(14) -0.0430(7) 0.2563(7) 0.063(3) Uani 1 1 d . U
H16 H 0.577954 -0.031270 0.206403 0.075 Uiso 1 1 calc R .
C17 C 0.6429(11) -0.0721(6) 0.3136(7) 0.053(2) Uani 1 1 d . U
H17 H 0.716965 -0.080251 0.301064 0.064 Uiso 1 1 calc R .
C18 C 0.6153(11) -0.0883(6) 0.3883(7) 0.049(2) Uani 1 1 d . U
C19 C 0.5035(10) -0.0766(6) 0.4043(7) 0.047(2) Uani 1 1 d . U
H19 H 0.483296 -0.087967 0.454111 0.057 Uiso 1 1 calc R .
C20 C 0.4228(12) -0.0489(7) 0.3492(7) 0.055(2) Uani 1 1 d . U
H20 H 0.354970 -0.030058 0.367190 0.066 Uiso 1 1 calc R .
C21 C 0.4447(13) -0.0315(7) 0.2736(7) 0.060(3) Uani 1 1 d . U
C22 C 0.3476(16) -0.0062(10) 0.2162(9) 0.084(4) Uani 1 1 d . U
H22 H 0.318613 0.035622 0.243072 0.101 Uiso 1 1 calc R .
C23 C 0.3826(17) 0.0226(18) 0.1450(12) 0.167(13) Uani 1 1 d . U
H23A H 0.464729 0.057452 0.157248 0.250 Uiso 1 1 calc GR .
H23B H 0.324402 0.052202 0.119828 0.250 Uiso 1 1 calc GR .
H23C H 0.382644 -0.022197 0.109482 0.250 Uiso 1 1 calc GR .
C24 C 0.2345(19) -0.0809(16) 0.1889(15) 0.173(13) Uani 1 1 d . U
H24A H 0.214840 -0.108795 0.234821 0.259 Uiso 1 1 calc GR .
H24B H 0.256377 -0.116931 0.152344 0.259 Uiso 1 1 calc GR .
H24C H 0.163281 -0.062673 0.162733 0.259 Uiso 1 1 calc GR .
C25 C 0.7013(13) -0.1195(7) 0.4499(9) 0.069(3) Uani 1 1 d . U
H25A H 0.784976 -0.088091 0.453507 0.103 Uiso 1 1 calc GR .
H25B H 0.697829 -0.174961 0.435263 0.103 Uiso 1 1 calc GR .
H25C H 0.676744 -0.115676 0.500867 0.103 Uiso 1 1 calc GR .
C26 C 0.7924(9) 0.5495(6) 0.4490(5) 0.038(2) Uani 1 1 d . .
C27 C 0.6787(10) 0.5738(7) 0.4194(6) 0.045(2) Uani 1 1 d . .
H27A H 0.687490 0.629249 0.439029 0.054 Uiso 1 1 calc R .
H27B H 0.611457 0.540316 0.440592 0.054 Uiso 1 1 calc R .
C28 C 0.6442(9) 0.5676(7) 0.3295(6) 0.043(2) Uani 1 1 d . .
H28A H 0.684080 0.528329 0.309222 0.052 Uiso 1 1 calc R .
H28B H 0.679838 0.619374 0.310890 0.052 Uiso 1 1 calc R .
C29 C 0.4217(9) 0.6162(6) 0.3270(5) 0.036(2) Uani 1 1 d . .
C30 C 0.3869(10) 0.6130(6) 0.4008(5) 0.040(2) Uani 1 1 d . .
H30 H 0.392196 0.568262 0.430320 0.048 Uiso 1 1 calc R .
C31 C 0.3452(10) 0.6743(7) 0.4311(6) 0.047(3) Uani 1 1 d . .
H31 H 0.319703 0.670841 0.480247 0.057 Uiso 1 1 calc R .
C32 C 0.3408(11) 0.7395(6) 0.3901(7) 0.055(3) Uani 1 1 d . .
H32 H 0.312956 0.781531 0.411327 0.066 Uiso 1 1 calc R .
C33 C 0.3761(13) 0.7456(6) 0.3177(7) 0.060(3) Uani 1 1 d . .
H33 H 0.372671 0.791576 0.289965 0.072 Uiso 1 1 calc R .
C34 C 0.4165(10) 0.6844(6) 0.2860(6) 0.045(2) Uani 1 1 d . .
H34 H 0.440747 0.688591 0.236497 0.054 Uiso 1 1 calc R .
C35 C 0.4250(10) 0.4503(6) 0.3297(6) 0.043(2) Uani 1 1 d . .
C36 C 0.2997(10) 0.4300(6) 0.3371(6) 0.044(2) Uani 1 1 d . .
H36 H 0.248236 0.465374 0.322649 0.053 Uiso 1 1 calc R .
C37 C 0.2536(13) 0.3571(6) 0.3659(6) 0.056(3) Uani 1 1 d . .
H37 H 0.170644 0.343151 0.371834 0.068 Uiso 1 1 calc R .
C38 C 0.3287(14) 0.3055(6) 0.3858(7) 0.060(3) Uani 1 1 d . .
H38 H 0.296116 0.255255 0.403229 0.073 Uiso 1 1 calc R .
C39 C 0.4508(14) 0.3266(7) 0.3805(7) 0.060(3) Uani 1 1 d . .
H39 H 0.502844 0.292070 0.396697 0.072 Uiso 1 1 calc R .
C40 C 0.4962(11) 0.3968(7) 0.3519(6) 0.049(3) Uani 1 1 d . .
H40 H 0.579670 0.409683 0.346983 0.059 Uiso 1 1 calc R .
C41 C 0.3496(11) 0.5455(9) 0.0277(7) 0.057(3) Uani 1 1 d . .
H41 H 0.378987 0.576098 -0.012306 0.069 Uiso 1 1 calc R .
C42 C 0.3027(12) 0.5834(9) 0.0862(7) 0.061(3) Uani 1 1 d . .
C43 C 0.2541(10) 0.5358(7) 0.1402(6) 0.049(3) Uani 1 1 d . .
H43 H 0.218660 0.558557 0.177925 0.058 Uiso 1 1 calc R .
C44 C 0.2546(10) 0.4521(7) 0.1420(6) 0.049(3) Uani 1 1 d . .
H44 H 0.220373 0.421448 0.180381 0.059 Uiso 1 1 calc R .
C45 C 0.3063(10) 0.4172(8) 0.0866(6) 0.054(3) Uani 1 1 d . .
C46 C 0.3537(11) 0.4681(8) 0.0271(6) 0.055(3) Uani 1 1 d . .
H46 H 0.387466 0.446303 -0.012136 0.066 Uiso 1 1 calc R .
C47 C 0.3095(12) 0.3316(8) 0.0816(8) 0.066(4) Uani 1 1 d . .
H47 H 0.386838 0.327957 0.064060 0.079 Uiso 1 1 calc R .
C48 C 0.2046(17) 0.2879(10) 0.0196(10) 0.102(6) Uani 1 1 d . .
H48A H 0.129309 0.277471 0.040939 0.153 Uiso 1 1 calc GR .
H48B H 0.220991 0.237563 0.002961 0.153 Uiso 1 1 calc GR .
H48C H 0.195195 0.319989 -0.025566 0.153 Uiso 1 1 calc GR .
C49 C 0.3095(17) 0.2936(8) 0.1594(8) 0.084(5) Uani 1 1 d . .
H49A H 0.232280 0.293228 0.176595 0.127 Uiso 1 1 calc GR .
H49B H 0.377759 0.323810 0.198892 0.127 Uiso 1 1 calc GR .
H49C H 0.318383 0.239087 0.152845 0.127 Uiso 1 1 calc GR .
C50 C 0.3036(15) 0.6678(9) 0.0839(9) 0.077(4) Uani 1 1 d . .
H50A H 0.283247 0.686569 0.132465 0.115 Uiso 1 1 calc GR .
H50B H 0.243044 0.675664 0.038965 0.115 Uiso 1 1 calc GR .
H50C H 0.384960 0.697663 0.078718 0.115 Uiso 1 1 calc GR .
Cl5 Cl 0.9912(8) 0.7017(6) 0.1675(5) 0.175(3) Uani 1 1 d . .
Cl6 Cl 1.0631(4) 0.5975(2) 0.2841(2) 0.0774(10) Uani 1 1 d . .
C51 C 0.9334(19) 0.6227(16) 0.2281(12) 0.129(8) Uani 1 1 d . .
H51A H 0.884255 0.641274 0.262994 0.155 Uiso 1 1 calc R .
H51B H 0.881434 0.576188 0.194584 0.155 Uiso 1 1 calc R .
Cl7 Cl 0.9367(4) 0.4742(3) 0.0873(3) 0.0924(13) Uani 1 1 d . .
Cl8 Cl 0.9410(5) 0.3180(3) 0.1386(3) 0.1084(15) Uani 1 1 d . .
C52 C 0.8989(19) 0.4057(11) 0.1579(11) 0.099(6) Uani 1 1 d . .
H52A H 0.941476 0.428977 0.210988 0.119 Uiso 1 1 calc R .
H52B H 0.809743 0.394517 0.156808 0.119 Uiso 1 1 calc R .
Cl9 Cl 0.3392(5) 0.1275(4) -0.0728(3) 0.1229(19) Uani 1 1 d . .
Cl10 Cl 0.1203(4) 0.0805(3) -0.1907(3) 0.0846(11) Uani 1 1 d . .
C53 C 0.2361(18) 0.1574(11) -0.1417(10) 0.101(6) Uani 1 1 d . .
H53A H 0.279747 0.185954 -0.180581 0.122 Uiso 1 1 calc R .
H53B H 0.199236 0.195022 -0.116014 0.122 Uiso 1 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
Cl1 Ru1 Cl2 88.68(12) . .
P1 Ru1 Cl1 86.84(11) . .
P1 Ru1 Cl2 85.08(10) . .
C16 Ru1 Cl1 121.2(4) . .
C16 Ru1 Cl2 150.1(4) . .
C16 Ru1 P1 94.5(4) . .
C16 Ru1 C17 38.4(5) . .
C16 Ru1 C18 68.0(5) . .
C16 Ru1 C19 78.9(4) . .
C16 Ru1 C20 66.7(5) . .
C16 Ru1 C21 37.9(5) . .
C17 Ru1 Cl1 158.8(3) . .
C17 Ru1 Cl2 112.0(3) . .
C17 Ru1 P1 99.0(3) . .
C17 Ru1 C18 37.1(4) . .
C17 Ru1 C19 66.4(4) . .
C17 Ru1 C20 78.9(4) . .
C17 Ru1 C21 68.7(5) . .
C18 Ru1 Cl1 146.1(3) . .
C18 Ru1 Cl2 88.2(3) . .
C18 Ru1 P1 126.5(3) . .
C18 Ru1 C21 80.5(4) . .
C19 Ru1 Cl1 109.6(3) . .
C19 Ru1 Cl2 93.1(3) . .
C19 Ru1 P1 163.4(3) . .
C19 Ru1 C18 37.0(4) . .
C19 Ru1 C21 66.7(4) . .
C20 Ru1 Cl1 86.6(3) . .
C20 Ru1 Cl2 121.2(3) . .
C20 Ru1 P1 152.7(3) . .
C20 Ru1 C18 66.6(4) . .
C20 Ru1 C19 36.3(4) . .
C20 Ru1 C21 36.9(5) . .
C21 Ru1 Cl1 90.4(3) . .
C21 Ru1 Cl2 158.1(4) . .
C21 Ru1 P1 116.7(4) . .
Cl4 Ru2 Cl3 88.00(11) . .
P2 Ru2 Cl3 87.44(9) . .
P2 Ru2 Cl4 84.75(9) . .
C41 Ru2 Cl3 90.1(4) . .
C41 Ru2 Cl4 121.3(3) . .
C41 Ru2 P2 153.7(3) . .
C42 Ru2 Cl3 91.0(4) . .
C42 Ru2 Cl4 158.7(3) . .
C42 Ru2 P2 116.5(3) . .
C42 Ru2 C41 37.4(4) . .
C42 Ru2 C46 66.5(5) . .
C43 Ru2 Cl3 119.1(3) . .
C43 Ru2 Cl4 152.8(3) . .
C43 Ru2 P2 93.2(3) . .
C43 Ru2 C41 65.4(4) . .
C43 Ru2 C42 36.4(5) . .
C43 Ru2 C44 38.9(4) . .
C43 Ru2 C45 68.3(5) . .
C43 Ru2 C46 78.2(4) . .
C44 Ru2 Cl3 158.0(3) . .
C44 Ru2 Cl4 114.0(3) . .
C44 Ru2 P2 94.4(3) . .
C44 Ru2 C41 78.5(5) . .
C44 Ru2 C42 68.6(5) . .
C44 Ru2 C45 37.1(4) . .
C44 Ru2 C46 67.2(4) . .
C45 Ru2 Cl3 151.1(3) . .
C45 Ru2 Cl4 89.5(4) . .
C45 Ru2 P2 121.0(3) . .
C45 Ru2 C41 66.8(5) . .
C45 Ru2 C42 81.2(5) . .
C45 Ru2 C46 38.6(5) . .
C46 Ru2 Cl3 112.9(3) . .
C46 Ru2 Cl4 94.4(3) . .
C46 Ru2 P2 159.6(3) . .
C46 Ru2 C41 35.0(5) . .
Mo1 Mo1 O1 91.8(2) 2_766 .
Mo1 Mo1 O2 91.9(2) 2_766 2_766
Mo1 Mo1 O3 92.43(19) 2_766 .
Mo1 Mo1 O4 91.21(19) 2_766 2_766
O2 Mo1 O1 176.3(3) 2_766 .
O3 Mo1 O1 89.6(3) . .
O3 Mo1 O2 89.9(3) . 2_766
O3 Mo1 O4 176.3(3) . 2_766
O4 Mo1 O1 89.8(3) 2_766 .
O4 Mo1 O2 90.4(3) 2_766 2_766
C3 P1 Ru1 113.6(4) . .
C3 P1 C4 103.9(5) . .
C4 P1 Ru1 115.2(4) . .
C10 P1 Ru1 114.4(4) . .
C10 P1 C3 104.8(5) . .
C10 P1 C4 103.7(5) . .
C28 P2 Ru2 115.1(3) . .
C28 P2 C29 103.6(5) . .
C28 P2 C35 104.3(5) . .
C29 P2 Ru2 115.4(3) . .
C35 P2 Ru2 111.6(3) . .
C35 P2 C29 105.7(5) . .
C1 O1 Mo1 117.0(6) . .
C1 O2 Mo1 116.8(6) . 2_766
C26 O3 Mo1 116.9(7) . .
C26 O4 Mo1 117.8(6) . 2_766
O1 C1 O2 122.6(8) . .
O1 C1 C2 120.5(9) . .
O2 C1 C2 116.9(9) . .
C1 C2 H2A 108.8 . .
C1 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
C3 C2 C1 113.6(9) . .
C3 C2 H2A 108.8 . .
C3 C2 H2B 108.8 . .
P1 C3 H3A 108.0 . .
P1 C3 H3B 108.0 . .
C2 C3 P1 117.2(8) . .
C2 C3 H3A 108.0 . .
C2 C3 H3B 108.0 . .
H3A C3 H3B 107.2 . .
C5 C4 P1 122.5(9) . .
C9 C4 P1 119.2(9) . .
C9 C4 C5 117.8(11) . .
C4 C5 H5 119.1 . .
C6 C5 C4 121.8(12) . .
C6 C5 H5 119.1 . .
C5 C6 H6 119.9 . .
C5 C6 C7 120.2(12) . .
C7 C6 H6 119.9 . .
C6 C7 H7 120.5 . .
C6 C7 C8 119.0(11) . .
C8 C7 H7 120.5 . .
C7 C8 H8 121.0 . .
C9 C8 C7 117.9(11) . .
C9 C8 H8 121.0 . .
C4 C9 H9 118.4 . .
C8 C9 C4 123.1(12) . .
C8 C9 H9 118.4 . .
C11 C10 P1 121.0(10) . .
C11 C10 C15 118.0(11) . .
C15 C10 P1 120.7(9) . .
C10 C11 H11 120.1 . .
C12 C11 C10 119.8(13) . .
C12 C11 H11 120.1 . .
C11 C12 H12 119.6 . .
C13 C12 C11 120.9(13) . .
C13 C12 H12 119.6 . .
C12 C13 H13 119.5 . .
C14 C13 C12 120.9(13) . .
C14 C13 H13 119.5 . .
C13 C14 H14 120.2 . .
C13 C14 C15 119.5(15) . .
C15 C14 H14 120.2 . .
C10 C15 H15 119.6 . .
C14 C15 C10 120.7(12) . .
C14 C15 H15 119.6 . .
Ru1 C16 H16 128.3 . .
C17 C16 Ru1 71.5(6) . .
C17 C16 H16 119.5 . .
C21 C16 Ru1 73.0(7) . .
C21 C16 H16 119.5 . .
C21 C16 C17 121.0(11) . .
Ru1 C17 H17 129.8 . .
C16 C17 Ru1 70.2(6) . .
C16 C17 H17 120.1 . .
C18 C17 Ru1 72.4(6) . .
C18 C17 C16 119.8(11) . .
C18 C17 H17 120.1 . .
C17 C18 Ru1 70.5(6) . .
C17 C18 C19 118.4(11) . .
C17 C18 C25 121.4(12) . .
C19 C18 Ru1 71.3(6) . .
C19 C18 C25 120.1(12) . .
C25 C18 Ru1 131.0(7) . .
Ru1 C19 H19 130.3 . .
C18 C19 Ru1 71.7(6) . .
C18 C19 H19 119.2 . .
C20 C19 Ru1 71.4(7) . .
C20 C19 C18 121.5(11) . .
C20 C19 H19 119.2 . .
Ru1 C20 H20 117.9 . .
C19 C20 Ru1 72.3(7) . .
C19 C20 H20 117.9 . .
C19 C20 C21 123.0(12) . .
C21 C20 Ru1 72.5(7) . .
C21 C20 H20 117.9 . .
C16 C21 Ru1 69.1(7) . .
C16 C21 C22 124.8(13) . .
C20 C21 Ru1 70.6(7) . .
C20 C21 C16 116.3(11) . .
C20 C21 C22 118.8(13) . .
C22 C21 Ru1 133.1(9) . .
C21 C22 H22 108.8 . .
C21 C22 C24 109.0(14) . .
C23 C22 C21 116.0(17) . .
C23 C22 H22 108.8 . .
C23 C22 C24 105.4(16) . .
C24 C22 H22 108.8 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C18 C25 H25A 109.5 . .
C18 C25 H25B 109.5 . .
C18 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O3 C26 C27 119.2(10) . .
O4 C26 O3 121.6(9) . .
O4 C26 C27 119.2(9) . .
C26 C27 H27A 108.9 . .
C26 C27 H27B 108.9 . .
C26 C27 C28 113.4(9) . .
H27A C27 H27B 107.7 . .
C28 C27 H27A 108.9 . .
C28 C27 H27B 108.9 . .
P2 C28 H28A 107.9 . .
P2 C28 H28B 107.9 . .
C27 C28 P2 117.8(7) . .
C27 C28 H28A 107.9 . .
C27 C28 H28B 107.9 . .
H28A C28 H28B 107.2 . .
C30 C29 P2 123.4(8) . .
C34 C29 P2 118.3(7) . .
C34 C29 C30 118.2(9) . .
C29 C30 H30 119.6 . .
C31 C30 C29 120.8(9) . .
C31 C30 H30 119.6 . .
C30 C31 H31 120.1 . .
C32 C31 C30 119.8(10) . .
C32 C31 H31 120.1 . .
C31 C32 H32 119.4 . .
C31 C32 C33 121.2(10) . .
C33 C32 H32 119.4 . .
C32 C33 H33 120.1 . .
C34 C33 C32 119.9(11) . .
C34 C33 H33 120.1 . .
C29 C34 H34 119.9 . .
C33 C34 C29 120.2(10) . .
C33 C34 H34 119.9 . .
C36 C35 P2 119.8(8) . .
C40 C35 P2 121.8(9) . .
C40 C35 C36 118.2(10) . .
C35 C36 H36 120.5 . .
C37 C36 C35 119.0(11) . .
C37 C36 H36 120.5 . .
C36 C37 H37 119.9 . .
C38 C37 C36 120.2(13) . .
C38 C37 H37 119.9 . .
C37 C38 H38 119.8 . .
C39 C38 C37 120.4(11) . .
C39 C38 H38 119.8 . .
C38 C39 H39 120.0 . .
C40 C39 C38 119.9(12) . .
C40 C39 H39 120.0 . .
C35 C40 H40 118.9 . .
C39 C40 C35 122.3(12) . .
C39 C40 H40 118.9 . .
Ru2 C41 H41 132.4 . .
C42 C41 Ru2 70.2(7) . .
C42 C41 H41 118.6 . .
C46 C41 Ru2 72.1(7) . .
C46 C41 H41 118.6 . .
C46 C41 C42 122.8(12) . .
C41 C42 Ru2 72.4(7) . .
C41 C42 C50 119.7(13) . .
C43 C42 Ru2 69.8(7) . .
C43 C42 C41 116.7(13) . .
C43 C42 C50 123.6(12) . .
C50 C42 Ru2 130.4(10) . .
Ru2 C43 H43 129.2 . .
C42 C43 Ru2 73.8(7) . .
C42 C43 H43 118.5 . .
C42 C43 C44 122.9(11) . .
C44 C43 Ru2 71.1(6) . .
C44 C43 H43 118.5 . .
Ru2 C44 H44 129.5 . .
C43 C44 Ru2 70.0(6) . .
C43 C44 H44 120.3 . .
C45 C44 Ru2 72.6(6) . .
C45 C44 C43 119.5(11) . .
C45 C44 H44 120.3 . .
C44 C45 Ru2 70.3(6) . .
C44 C45 C46 117.0(12) . .
C44 C45 C47 124.2(12) . .
C46 C45 Ru2 71.7(6) . .
C46 C45 C47 118.7(11) . .
C47 C45 Ru2 131.6(9) . .
Ru2 C46 H46 130.7 . .
C41 C46 Ru2 72.8(7) . .
C41 C46 C45 121.0(11) . .
C41 C46 H46 119.5 . .
C45 C46 Ru2 69.7(6) . .
C45 C46 H46 119.5 . .
C45 C47 H47 107.5 . .
C45 C47 C48 108.9(13) . .
C45 C47 C49 113.8(10) . .
C48 C47 H47 107.5 . .
C48 C47 C49 111.3(13) . .
C49 C47 H47 107.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C42 C50 H50A 109.5 . .
C42 C50 H50B 109.5 . .
C42 C50 H50C 109.5 . .
H50A C50 H50B 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
Cl5 C51 H51A 110.4 . .
Cl5 C51 H51B 110.4 . .
Cl6 C51 Cl5 106.5(11) . .
Cl6 C51 H51A 110.4 . .
Cl6 C51 H51B 110.4 . .
H51A C51 H51B 108.6 . .
Cl7 C52 H52A 109.5 . .
Cl7 C52 H52B 109.5 . .
Cl8 C52 Cl7 110.5(9) . .
Cl8 C52 H52A 109.5 . .
Cl8 C52 H52B 109.5 . .
H52A C52 H52B 108.1 . .
Cl9 C53 Cl10 113.8(11) . .
Cl9 C53 H53A 108.8 . .
Cl9 C53 H53B 108.8 . .
Cl10 C53 H53A 108.8 . .
Cl10 C53 H53B 108.8 . .
H53A C53 H53B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Cl1 2.402(3) .
Ru1 Cl2 2.421(3) .
Ru1 P1 2.347(3) .
Ru1 C16 2.186(11) .
Ru1 C17 2.204(10) .
Ru1 C18 2.228(11) .
Ru1 C19 2.224(11) .
Ru1 C20 2.212(13) .
Ru1 C21 2.238(11) .
Ru2 Cl3 2.423(3) .
Ru2 Cl4 2.421(3) .
Ru2 P2 2.338(2) .
Ru2 C41 2.258(12) .
Ru2 C42 2.229(12) .
Ru2 C43 2.179(11) .
Ru2 C44 2.193(11) .
Ru2 C45 2.222(11) .
Ru2 C46 2.249(10) .
Mo1 Mo1 2.0799(17) 2_766
Mo1 O1 2.115(6) .
Mo1 O2 2.112(6) 2_766
Mo1 O3 2.088(7) .
Mo1 O4 2.103(7) 2_766
P1 C3 1.823(10) .
P1 C4 1.859(12) .
P1 C10 1.807(12) .
P2 C28 1.807(10) .
P2 C29 1.818(10) .
P2 C35 1.812(11) .
O1 C1 1.258(12) .
O2 C1 1.269(13) .
O3 C26 1.278(12) .
O4 C26 1.257(12) .
C1 C2 1.520(13) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.507(15) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.381(17) .
C4 C9 1.368(14) .
C5 H5 0.9500 .
C5 C6 1.365(18) .
C6 H6 0.9500 .
C6 C7 1.382(18) .
C7 H7 0.9500 .
C7 C8 1.429(19) .
C8 H8 0.9500 .
C8 C9 1.367(16) .
C9 H9 0.9500 .
C10 C11 1.400(16) .
C10 C15 1.423(16) .
C11 H11 0.9500 .
C11 C12 1.39(2) .
C12 H12 0.9500 .
C12 C13 1.37(2) .
C13 H13 0.9500 .
C13 C14 1.37(2) .
C14 H14 0.9500 .
C14 C15 1.381(17) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C16 C17 1.443(18) .
C16 C21 1.44(2) .
C17 H17 0.9500 .
C17 C18 1.412(17) .
C18 C19 1.412(16) .
C18 C25 1.516(17) .
C19 H19 0.9500 .
C19 C20 1.381(17) .
C20 H20 1.0000 .
C20 C21 1.409(18) .
C21 C22 1.504(19) .
C22 H22 1.0000 .
C22 C23 1.44(2) .
C22 C24 1.61(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.465(15) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.536(14) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.408(13) .
C29 C34 1.407(14) .
C30 H30 0.9500 .
C30 C31 1.388(14) .
C31 H31 0.9500 .
C31 C32 1.360(16) .
C32 H32 0.9500 .
C32 C33 1.387(17) .
C33 H33 0.9500 .
C33 C34 1.386(16) .
C34 H34 0.9500 .
C35 C36 1.427(16) .
C35 C40 1.386(15) .
C36 H36 0.9500 .
C36 C37 1.403(15) .
C37 H37 0.9500 .
C37 C38 1.384(18) .
C38 H38 0.9500 .
C38 C39 1.382(19) .
C39 H39 0.9500 .
C39 C40 1.361(17) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C41 C42 1.438(17) .
C41 C46 1.357(18) .
C42 C43 1.378(18) .
C42 C50 1.47(2) .
C43 H43 0.9500 .
C43 C44 1.456(17) .
C44 H44 0.9500 .
C44 C45 1.406(15) .
C45 C46 1.478(18) .
C45 C47 1.496(19) .
C46 H46 0.9500 .
C47 H47 1.0000 .
C47 C48 1.504(18) .
C47 C49 1.52(2) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
Cl5 C51 1.83(2) .
Cl6 C51 1.77(2) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
Cl7 C52 1.776(17) .
Cl8 C52 1.740(18) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
Cl9 C53 1.701(17) .
Cl10 C53 1.733(18) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 198.0 38.6 '0.5 DCM'
2 0.057 0.210 0.602 117.2 41.4 '1 DCM'
3 -0.057 0.790 0.398 117.2 41.4 '1 DCM'
