#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:05:47 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703259.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_7703259
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
'C92 H104 Cl4 Mo2 O8 P4 Rh4, 3(C4 H8 O), 4[C4H8O]'
_chemical_formula_sum            'C120 H160 Cl4 Mo2 O15 P4 Rh4'
_chemical_formula_weight         2711.67
_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.r5506)
;
_audit_update_record
;
2019-10-24 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.130(4)
_cell_angle_beta                 102.169(4)
_cell_angle_gamma                104.645(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8868(5)
_cell_length_b                   16.6804(9)
_cell_length_c                   20.7303(11)
_cell_measurement_reflns_used    22639
_cell_measurement_temperature    210
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      1.97
_cell_volume                     3358.0(3)
_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      210
_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 0.982
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
 187 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  0.0590
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23197
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.172
_diffrn_reflns_theta_min         1.968
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRED & LANA'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.165
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         13020
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0595
_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)+(0.1261P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9237
_reflns_number_total             13020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04167b2.cif
_cod_data_source_block           nk108
_cod_depositor_comments
'Adding full bibliography for 7703254--7703259.cif.'
_cod_database_code               7703259
_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   0.874
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C54-C53 \\sim C53-C52 \\sim C52-C51
 with sigma of 0.02
 O6-C54 \\sim O6-C51
 with sigma of 0.02
 O6-C53 \\sim O6-C52
 with sigma of 0.04
 C53-C51 \\sim C54-C52
 with sigma of 0.04
3. Rigid bond restraints
 O5, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O5 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O6 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O6, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O6(0.5) C51(0.5) H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5)
7.a Free rotating group:
 O6(C51,C52,C53,C54)
7.b Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C20(H20), C21(H21), C39(H39), C40(H40), C43(H43), C44(H44)
7.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C18(H18A,H18B), C19(H19A,H19B), C22(H22A,H22B),
 C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C41(H41A,H41B), C42(H42A,H42B),
  C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B)
7.d 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), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
  C35(H35), C36(H36), C37(H37), C38(H38)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 195 electrons were 
found in a volume of 964Å^3 in 1 void. 
This is consistent with the presence of 
4[C4H8O] per formula unit 
which account for 160.0 electrons.
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder oil'
_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
_atom_site_refinement_flags_occupancy
Rh1 Rh 0.42509(5) 0.22051(3) 0.21824(3) 0.05921(16) Uani 1 1 d . . .
Rh2 Rh 0.84839(4) 0.61594(3) 0.14326(2) 0.04488(14) Uani 1 1 d . . .
Mo1 Mo 1.06290(4) 0.49209(3) 0.46834(2) 0.03660(13) Uani 1 1 d . . .
Cl1 Cl 0.5185(2) 0.36632(11) 0.29729(11) 0.0893(6) Uani 1 1 d . . .
Cl2 Cl 1.06826(12) 0.67480(10) 0.22003(8) 0.0565(4) Uani 1 1 d . . .
P1 P 0.43972(13) 0.17193(9) 0.31300(8) 0.0460(3) Uani 1 1 d . . .
P2 P 0.77054(12) 0.65310(9) 0.23880(7) 0.0414(3) Uani 1 1 d . . .
O1 O 0.9319(3) 0.3666(2) 0.40183(19) 0.0441(8) Uani 1 1 d . . .
O2 O 0.7974(3) 0.3828(2) 0.46863(19) 0.0446(8) Uani 1 1 d . . .
O3 O 0.9659(3) 0.5484(2) 0.40107(19) 0.0443(8) Uani 1 1 d . . .
O4 O 0.8347(3) 0.5657(2) 0.46849(19) 0.0426(8) Uani 1 1 d . . .
C1 C 0.8230(5) 0.3403(3) 0.4158(3) 0.0449(12) Uani 1 1 d . . .
C2 C 0.7207(5) 0.2560(4) 0.3660(3) 0.0539(13) Uani 1 1 d . . .
H2A H 0.757889 0.208099 0.364617 0.065 Uiso 1 1 calc R . .
H2B H 0.700330 0.260387 0.318967 0.065 Uiso 1 1 calc R . .
C3 C 0.5918(5) 0.2335(4) 0.3858(3) 0.0506(13) Uani 1 1 d . . .
H3A H 0.581882 0.288362 0.412006 0.061 Uiso 1 1 calc R . .
H3B H 0.600427 0.199186 0.417400 0.061 Uiso 1 1 calc R . .
C4 C 0.4240(6) 0.0563(3) 0.2999(3) 0.0539(13) Uani 1 1 d . . .
C5 C 0.2990(7) -0.0058(4) 0.2787(4) 0.076(2) Uani 1 1 d . . .
H5 H 0.222000 0.010623 0.271835 0.091 Uiso 1 1 calc R . .
C6 C 0.2904(9) -0.0939(4) 0.2678(5) 0.099(3) Uani 1 1 d . . .
H6 H 0.206489 -0.137154 0.253324 0.119 Uiso 1 1 calc R . .
C7 C 0.4016(9) -0.1174(5) 0.2780(5) 0.088(2) Uani 1 1 d . . .
H7 H 0.394949 -0.175953 0.273603 0.105 Uiso 1 1 calc R . .
C8 C 0.5172(9) -0.0588(5) 0.2938(5) 0.096(3) Uani 1 1 d . . .
H8 H 0.592780 -0.076799 0.297831 0.115 Uiso 1 1 calc R . .
C9 C 0.5332(7) 0.0286(5) 0.3048(4) 0.082(2) Uani 1 1 d . . .
H9 H 0.618380 0.069189 0.315598 0.098 Uiso 1 1 calc R . .
C10 C 0.3132(5) 0.1876(4) 0.3559(3) 0.0514(13) Uani 1 1 d . . .
C11 C 0.3004(7) 0.1579(5) 0.4110(4) 0.079(2) Uani 1 1 d . . .
H11 H 0.353489 0.125699 0.425782 0.095 Uiso 1 1 calc R . .
C12 C 0.2061(9) 0.1764(6) 0.4451(4) 0.095(3) Uani 1 1 d . . .
H12 H 0.196571 0.155010 0.482072 0.114 Uiso 1 1 calc R . .
C13 C 0.1303(8) 0.2230(6) 0.4269(5) 0.096(3) Uani 1 1 d . . .
H13 H 0.071232 0.236451 0.451827 0.115 Uiso 1 1 calc R . .
C14 C 0.1400(9) 0.2503(7) 0.3725(6) 0.117(4) Uani 1 1 d . . .
H14 H 0.083333 0.280374 0.357821 0.140 Uiso 1 1 calc R . .
C15 C 0.2355(7) 0.2348(5) 0.3355(5) 0.085(2) Uani 1 1 d . . .
H15 H 0.243683 0.256499 0.298544 0.102 Uiso 1 1 calc R . .
C16 C 0.4230(8) 0.1026(5) 0.1485(4) 0.078(2) Uani 1 1 d . . .
H16 H 0.458173 0.065554 0.172604 0.094 Uiso 1 1 calc R . .
C17 C 0.2941(9) 0.0976(5) 0.1488(4) 0.084(2) Uani 1 1 d . . .
H17 H 0.254123 0.056920 0.171623 0.101 Uiso 1 1 calc R . .
C18 C 0.1936(10) 0.1066(9) 0.0880(6) 0.140(5) Uani 1 1 d . . .
H18A H 0.203048 0.073676 0.043724 0.168 Uiso 1 1 calc R . .
H18B H 0.103542 0.078702 0.088984 0.168 Uiso 1 1 calc R . .
C19 C 0.2062(11) 0.1969(7) 0.0884(6) 0.116(3) Uani 1 1 d . . .
H19A H 0.132401 0.212404 0.102420 0.139 Uiso 1 1 calc R . .
H19B H 0.196428 0.197655 0.040448 0.139 Uiso 1 1 calc R . .
C20 C 0.3324(11) 0.2657(6) 0.1348(5) 0.095(3) Uani 1 1 d . . .
H20 H 0.323265 0.324389 0.152649 0.114 Uiso 1 1 calc R . .
C21 C 0.4569(11) 0.2688(6) 0.1311(5) 0.100(3) Uani 1 1 d . . .
H21 H 0.520892 0.328905 0.146061 0.120 Uiso 1 1 calc R . .
C22 C 0.4859(12) 0.1998(7) 0.0769(6) 0.123(4) Uani 1 1 d . . .
H22A H 0.417717 0.182312 0.032010 0.148 Uiso 1 1 calc R . .
H22B H 0.571650 0.227019 0.070775 0.148 Uiso 1 1 calc R . .
C23 C 0.4899(15) 0.1202(8) 0.0942(6) 0.144(5) Uani 1 1 d . . .
H23A H 0.583169 0.124228 0.110923 0.173 Uiso 1 1 calc R . .
H23B H 0.448090 0.069434 0.051141 0.173 Uiso 1 1 calc R . .
C24 C 0.8720(5) 0.5727(3) 0.4153(3) 0.0420(11) Uani 1 1 d . . .
C25 C 0.8012(5) 0.6145(4) 0.3690(3) 0.0518(13) Uani 1 1 d . . .
H25A H 0.828589 0.677810 0.393548 0.062 Uiso 1 1 calc R . .
H25B H 0.705099 0.590167 0.360649 0.062 Uiso 1 1 calc R . .
C26 C 0.8306(5) 0.5991(3) 0.2990(3) 0.0450(11) Uani 1 1 d . . .
H26A H 0.794972 0.535664 0.273876 0.054 Uiso 1 1 calc R . .
H26B H 0.927434 0.616110 0.308853 0.054 Uiso 1 1 calc R . .
C27 C 0.8225(5) 0.7700(3) 0.2923(3) 0.0475(12) Uani 1 1 d . . .
C28 C 0.7637(7) 0.8002(4) 0.3426(3) 0.0637(16) Uani 1 1 d . . .
H28 H 0.692961 0.759722 0.348463 0.076 Uiso 1 1 calc R . .
C29 C 0.8034(7) 0.8856(4) 0.3837(4) 0.0686(17) Uani 1 1 d . . .
H29 H 0.762257 0.903597 0.417877 0.082 Uiso 1 1 calc R . .
C30 C 0.9062(8) 0.9460(5) 0.3742(5) 0.089(2) Uani 1 1 d . . .
H30 H 0.935009 1.005481 0.402038 0.107 Uiso 1 1 calc R . .
C31 C 0.9655(8) 0.9189(5) 0.3246(6) 0.101(3) Uani 1 1 d . . .
H31 H 1.035617 0.959993 0.318822 0.122 Uiso 1 1 calc R . .
C32 C 0.9231(7) 0.8305(4) 0.2822(4) 0.074(2) Uani 1 1 d . . .
H32 H 0.962657 0.812649 0.247185 0.089 Uiso 1 1 calc R . .
C33 C 0.5908(5) 0.6200(3) 0.2224(3) 0.0439(11) Uani 1 1 d . . .
C34 C 0.5197(5) 0.6732(4) 0.2008(3) 0.0491(12) Uani 1 1 d . . .
H34 H 0.565754 0.727171 0.197520 0.059 Uiso 1 1 calc R . .
C35 C 0.3824(6) 0.6461(4) 0.1845(3) 0.0589(15) Uani 1 1 d . . .
H35 H 0.336048 0.681183 0.168743 0.071 Uiso 1 1 calc R . .
C36 C 0.3125(6) 0.5690(5) 0.1909(3) 0.0635(16) Uani 1 1 d . . .
H36 H 0.219907 0.553096 0.182335 0.076 Uiso 1 1 calc R . .
C37 C 0.3815(6) 0.5143(4) 0.2104(3) 0.0606(15) Uani 1 1 d . . .
H37 H 0.335104 0.459995 0.212888 0.073 Uiso 1 1 calc R . .
C38 C 0.5183(5) 0.5412(4) 0.2258(3) 0.0494(12) Uani 1 1 d . . .
H38 H 0.563703 0.504343 0.239073 0.059 Uiso 1 1 calc R . .
C39 C 0.9274(6) 0.6121(6) 0.0526(4) 0.075(2) Uani 1 1 d . . .
H39 H 1.019854 0.651582 0.064959 0.090 Uiso 1 1 calc R . .
C40 C 0.9181(6) 0.5371(5) 0.0644(3) 0.0667(17) Uani 1 1 d . . .
H40 H 1.005056 0.530905 0.083965 0.080 Uiso 1 1 calc R . .
C41 C 0.8081(7) 0.4500(6) 0.0238(5) 0.101(3) Uani 1 1 d . . .
H41A H 0.806863 0.434638 -0.025392 0.121 Uiso 1 1 calc R . .
H41B H 0.831191 0.404737 0.041113 0.121 Uiso 1 1 calc R . .
C42 C 0.6739(7) 0.4459(5) 0.0265(5) 0.098(3) Uani 1 1 d . . .
H42A H 0.635109 0.392996 0.037322 0.117 Uiso 1 1 calc R . .
H42B H 0.620222 0.439107 -0.020095 0.117 Uiso 1 1 calc R . .
C43 C 0.6621(5) 0.5239(4) 0.0789(3) 0.0616(16) Uani 1 1 d . . .
H43 H 0.597557 0.508256 0.104515 0.074 Uiso 1 1 calc R . .
C44 C 0.6750(6) 0.6044(5) 0.0683(3) 0.0642(16) Uani 1 1 d . . .
H44 H 0.618444 0.635101 0.088880 0.077 Uiso 1 1 calc R . .
C45 C 0.7064(9) 0.6301(8) 0.0075(5) 0.106(3) Uani 1 1 d . . .
H45A H 0.635082 0.591535 -0.035241 0.127 Uiso 1 1 calc R . .
H45B H 0.704556 0.690112 0.014242 0.127 Uiso 1 1 calc R . .
C46 C 0.8286(9) 0.6268(9) -0.0037(5) 0.122(4) Uani 1 1 d . . .
H46A H 0.872499 0.682157 -0.009824 0.146 Uiso 1 1 calc R . .
H46B H 0.809404 0.579712 -0.047854 0.146 Uiso 1 1 calc R . .
O5 O 0.2364(4) 0.5101(3) 0.3981(3) 0.0715(12) Uani 1 1 d . U .
C47 C 0.3653(8) 0.5023(7) 0.4317(6) 0.107(3) Uani 1 1 d . U .
H47A H 0.371962 0.504781 0.480101 0.128 Uiso 1 1 calc R . .
H47B H 0.373008 0.446295 0.406225 0.128 Uiso 1 1 calc R . .
C48 C 0.4647(9) 0.5715(7) 0.4302(8) 0.132(4) Uani 1 1 d . U .
H48A H 0.517568 0.548723 0.401759 0.158 Uiso 1 1 calc R . .
H48B H 0.523723 0.604696 0.477815 0.158 Uiso 1 1 calc R . .
C49 C 0.4091(8) 0.6285(6) 0.4015(5) 0.100(3) Uani 1 1 d . U .
H49A H 0.446132 0.639605 0.364320 0.120 Uiso 1 1 calc R . .
H49B H 0.428107 0.684833 0.437944 0.120 Uiso 1 1 calc R . .
C50 C 0.2633(8) 0.5818(6) 0.3731(5) 0.096(2) Uani 1 1 d . U .
H50A H 0.214509 0.621233 0.388945 0.115 Uiso 1 1 calc R . .
H50B H 0.236144 0.560858 0.321817 0.115 Uiso 1 1 calc R . .
O6 O 0.8491(10) 0.3666(6) 0.2220(8) 0.136(5) Uani 0.5 1 d D U P
C51 C 0.8566(12) 0.2801(6) 0.2149(8) 0.108(5) Uani 0.5 1 d DG U P
H51A H 0.770963 0.235390 0.186400 0.130 Uiso 0.5 1 calc R . P
H51B H 0.880087 0.273046 0.260934 0.130 Uiso 0.5 1 calc R . P
C52 C 0.9645(12) 0.2711(6) 0.1792(8) 0.101(5) Uani 0.5 1 d DG U P
H52A H 0.927595 0.249222 0.128107 0.122 Uiso 0.5 1 calc R . P
H52B H 1.009545 0.232056 0.193834 0.122 Uiso 0.5 1 calc R . P
C53 C 1.0585(8) 0.3664(7) 0.2056(8) 0.105(6) Uani 0.5 1 d DG U P
H53A H 1.119725 0.381113 0.252244 0.127 Uiso 0.5 1 calc R . P
H53B H 1.109842 0.377043 0.173355 0.127 Uiso 0.5 1 calc R . P
C54 C 0.9605(11) 0.4180(5) 0.2075(8) 0.110(6) Uani 0.5 1 d DG U P
H54A H 1.001979 0.475711 0.244064 0.132 Uiso 0.5 1 calc R . P
H54B H 0.932077 0.426592 0.162377 0.132 Uiso 0.5 1 calc R . P
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'
Rh Rh -1.1178 0.9187 '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
P1 Rh1 Cl1 88.49(6) . .
C16 Rh1 Cl1 156.7(2) . .
C16 Rh1 P1 94.9(2) . .
C16 Rh1 C20 94.6(3) . .
C16 Rh1 C21 81.7(3) . .
C17 Rh1 Cl1 164.6(3) . .
C17 Rh1 P1 92.6(2) . .
C17 Rh1 C16 38.4(3) . .
C17 Rh1 C20 81.8(3) . .
C17 Rh1 C21 92.2(4) . .
C20 Rh1 Cl1 91.1(3) . .
C20 Rh1 P1 156.6(3) . .
C20 Rh1 C21 35.8(3) . .
C21 Rh1 Cl1 90.0(3) . .
C21 Rh1 P1 167.5(3) . .
P2 Rh2 Cl2 89.09(5) . .
C39 Rh2 Cl2 90.03(18) . .
C39 Rh2 P2 166.7(2) . .
C40 Rh2 Cl2 89.27(17) . .
C40 Rh2 P2 158.5(2) . .
C40 Rh2 C39 34.7(3) . .
C43 Rh2 Cl2 160.5(2) . .
C43 Rh2 P2 93.13(17) . .
C43 Rh2 C39 92.1(3) . .
C43 Rh2 C40 81.6(2) . .
C44 Rh2 Cl2 160.3(2) . .
C44 Rh2 P2 95.68(17) . .
C44 Rh2 C39 80.9(2) . .
C44 Rh2 C40 93.0(3) . .
C44 Rh2 C43 38.6(3) . .
Mo1 Mo1 O1 92.97(9) 2_766 .
Mo1 Mo1 O2 90.56(9) 2_766 2_766
Mo1 Mo1 O3 90.97(9) 2_766 .
Mo1 Mo1 O4 92.06(9) 2_766 2_766
O1 Mo1 O2 176.47(12) . 2_766
O1 Mo1 O3 88.83(14) . .
O1 Mo1 O4 90.62(14) . 2_766
O2 Mo1 O3 91.20(14) 2_766 .
O4 Mo1 O2 89.17(14) 2_766 2_766
O4 Mo1 O3 176.94(13) 2_766 .
C3 P1 Rh1 114.55(19) . .
C3 P1 C4 104.5(3) . .
C4 P1 Rh1 119.1(2) . .
C10 P1 Rh1 112.6(2) . .
C10 P1 C3 100.9(3) . .
C10 P1 C4 103.0(3) . .
C26 P2 Rh2 107.57(17) . .
C26 P2 C27 105.0(3) . .
C27 P2 Rh2 118.39(19) . .
C33 P2 Rh2 117.20(18) . .
C33 P2 C26 105.6(2) . .
C33 P2 C27 101.8(2) . .
C1 O1 Mo1 115.6(3) . .
C1 O2 Mo1 117.7(3) . 2_766
C24 O3 Mo1 117.8(3) . .
C24 O4 Mo1 116.6(3) . 2_766
O1 C1 C2 117.8(5) . .
O2 C1 O1 122.9(5) . .
O2 C1 C2 119.2(4) . .
C1 C2 H2A 108.9 . .
C1 C2 H2B 108.9 . .
C1 C2 C3 113.3(4) . .
H2A C2 H2B 107.7 . .
C3 C2 H2A 108.9 . .
C3 C2 H2B 108.9 . .
P1 C3 H3A 108.3 . .
P1 C3 H3B 108.3 . .
C2 C3 P1 116.0(4) . .
C2 C3 H3A 108.3 . .
C2 C3 H3B 108.3 . .
H3A C3 H3B 107.4 . .
C5 C4 P1 119.6(5) . .
C9 C4 P1 121.3(5) . .
C9 C4 C5 118.9(6) . .
C4 C5 H5 120.9 . .
C4 C5 C6 118.1(7) . .
C6 C5 H5 120.9 . .
C5 C6 H6 119.6 . .
C7 C6 C5 120.8(7) . .
C7 C6 H6 119.6 . .
C6 C7 H7 120.1 . .
C8 C7 C6 119.8(7) . .
C8 C7 H7 120.1 . .
C7 C8 H8 118.8 . .
C7 C8 C9 122.5(8) . .
C9 C8 H8 118.8 . .
C4 C9 H9 120.2 . .
C8 C9 C4 119.6(7) . .
C8 C9 H9 120.2 . .
C11 C10 P1 121.4(5) . .
C15 C10 P1 118.9(5) . .
C15 C10 C11 119.6(6) . .
C10 C11 H11 120.5 . .
C10 C11 C12 119.0(7) . .
C12 C11 H11 120.5 . .
C11 C12 H12 118.7 . .
C13 C12 C11 122.6(8) . .
C13 C12 H12 118.7 . .
C12 C13 H13 120.7 . .
C12 C13 C14 118.6(7) . .
C14 C13 H13 120.7 . .
C13 C14 H14 119.0 . .
C13 C14 C15 121.9(8) . .
C15 C14 H14 119.0 . .
C10 C15 C14 118.1(8) . .
C10 C15 H15 121.0 . .
C14 C15 H15 121.0 . .
Rh1 C16 H16 112.9 . .
C17 C16 Rh1 70.7(4) . .
C17 C16 H16 112.9 . .
C17 C16 C23 128.1(9) . .
C23 C16 Rh1 111.1(6) . .
C23 C16 H16 112.9 . .
Rh1 C17 H17 114.7 . .
C16 C17 Rh1 70.9(4) . .
C16 C17 H17 114.7 . .
C16 C17 C18 122.2(9) . .
C18 C17 Rh1 112.1(7) . .
C18 C17 H17 114.7 . .
C17 C18 H18A 108.2 . .
C17 C18 H18B 108.2 . .
H18A C18 H18B 107.4 . .
C19 C18 C17 116.2(9) . .
C19 C18 H18A 108.2 . .
C19 C18 H18B 108.2 . .
C18 C19 H19A 108.3 . .
C18 C19 H19B 108.3 . .
C18 C19 C20 115.7(8) . .
H19A C19 H19B 107.4 . .
C20 C19 H19A 108.3 . .
C20 C19 H19B 108.3 . .
Rh1 C20 H20 113.6 . .
C19 C20 Rh1 109.9(6) . .
C19 C20 H20 113.6 . .
C21 C20 Rh1 72.1(5) . .
C21 C20 C19 126.2(10) . .
C21 C20 H20 113.6 . .
Rh1 C21 H21 114.5 . .
C20 C21 Rh1 72.1(5) . .
C20 C21 H21 114.5 . .
C20 C21 C22 123.9(10) . .
C22 C21 Rh1 109.7(6) . .
C22 C21 H21 114.5 . .
C21 C22 H22A 108.4 . .
C21 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
C23 C22 C21 115.3(8) . .
C23 C22 H22A 108.4 . .
C23 C22 H22B 108.4 . .
C16 C23 H23A 108.3 . .
C16 C23 H23B 108.3 . .
C22 C23 C16 116.1(8) . .
C22 C23 H23A 108.3 . .
C22 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
O3 C24 O4 122.5(5) . .
O3 C24 C25 119.4(5) . .
O4 C24 C25 118.0(4) . .
C24 C25 H25A 109.1 . .
C24 C25 H25B 109.1 . .
C24 C25 C26 112.6(4) . .
H25A C25 H25B 107.8 . .
C26 C25 H25A 109.1 . .
C26 C25 H25B 109.1 . .
P2 C26 H26A 107.3 . .
P2 C26 H26B 107.3 . .
C25 C26 P2 120.1(3) . .
C25 C26 H26A 107.3 . .
C25 C26 H26B 107.3 . .
H26A C26 H26B 106.9 . .
C28 C27 P2 122.4(5) . .
C32 C27 P2 119.5(5) . .
C32 C27 C28 118.1(6) . .
C27 C28 H28 118.5 . .
C29 C28 C27 123.0(6) . .
C29 C28 H28 118.5 . .
C28 C29 H29 120.7 . .
C28 C29 C30 118.6(7) . .
C30 C29 H29 120.7 . .
C29 C30 H30 120.0 . .
C31 C30 C29 120.1(7) . .
C31 C30 H30 120.0 . .
C30 C31 H31 119.6 . .
C30 C31 C32 120.8(7) . .
C32 C31 H31 119.6 . .
C27 C32 C31 119.3(7) . .
C27 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C34 C33 P2 119.8(4) . .
C38 C33 P2 122.6(4) . .
C38 C33 C34 117.5(5) . .
C33 C34 H34 119.9 . .
C35 C34 C33 120.1(5) . .
C35 C34 H34 119.9 . .
C34 C35 H35 119.3 . .
C36 C35 C34 121.4(5) . .
C36 C35 H35 119.3 . .
C35 C36 H36 120.5 . .
C35 C36 C37 119.0(5) . .
C37 C36 H36 120.5 . .
C36 C37 H37 120.4 . .
C38 C37 C36 119.3(6) . .
C38 C37 H37 120.4 . .
C33 C38 C37 122.6(5) . .
C33 C38 H38 118.7 . .
C37 C38 H38 118.7 . .
Rh2 C39 H39 114.0 . .
C40 C39 Rh2 72.3(4) . .
C40 C39 H39 114.0 . .
C40 C39 C46 126.0(8) . .
C46 C39 Rh2 108.4(5) . .
C46 C39 H39 114.0 . .
Rh2 C40 H40 113.8 . .
C39 C40 Rh2 73.0(4) . .
C39 C40 H40 113.8 . .
C39 C40 C41 125.9(7) . .
C41 C40 Rh2 108.7(4) . .
C41 C40 H40 113.8 . .
C40 C41 H41A 108.1 . .
C40 C41 H41B 108.1 . .
H41A C41 H41B 107.3 . .
C42 C41 C40 116.9(6) . .
C42 C41 H41A 108.1 . .
C42 C41 H41B 108.1 . .
C41 C42 H42A 108.2 . .
C41 C42 H42B 108.2 . .
C41 C42 C43 116.2(6) . .
H42A C42 H42B 107.4 . .
C43 C42 H42A 108.2 . .
C43 C42 H42B 108.2 . .
Rh2 C43 H43 114.3 . .
C42 C43 Rh2 113.0(4) . .
C42 C43 H43 114.3 . .
C44 C43 Rh2 70.5(3) . .
C44 C43 C42 122.8(7) . .
C44 C43 H43 114.3 . .
Rh2 C44 H44 112.9 . .
C43 C44 Rh2 71.0(3) . .
C43 C44 H44 112.9 . .
C43 C44 C45 127.8(7) . .
C45 C44 Rh2 111.6(5) . .
C45 C44 H44 112.9 . .
C44 C45 H45A 108.1 . .
C44 C45 H45B 108.1 . .
H45A C45 H45B 107.3 . .
C46 C45 C44 116.9(7) . .
C46 C45 H45A 108.1 . .
C46 C45 H45B 108.1 . .
C39 C46 H46A 107.9 . .
C39 C46 H46B 107.9 . .
C45 C46 C39 117.7(7) . .
C45 C46 H46A 107.9 . .
C45 C46 H46B 107.9 . .
H46A C46 H46B 107.2 . .
C50 O5 C47 107.9(5) . .
O5 C47 H47A 110.2 . .
O5 C47 H47B 110.2 . .
H47A C47 H47B 108.5 . .
C48 C47 O5 107.5(7) . .
C48 C47 H47A 110.2 . .
C48 C47 H47B 110.2 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
C47 C48 C49 110.5(8) . .
H48A C48 H48B 108.1 . .
C49 C48 H48A 109.5 . .
C49 C48 H48B 109.5 . .
C48 C49 H49A 110.6 . .
C48 C49 H49B 110.6 . .
C48 C49 C50 105.9(7) . .
H49A C49 H49B 108.7 . .
C50 C49 H49A 110.6 . .
C50 C49 H49B 110.6 . .
O5 C50 C49 106.9(7) . .
O5 C50 H50A 110.3 . .
O5 C50 H50B 110.3 . .
C49 C50 H50A 110.3 . .
C49 C50 H50B 110.3 . .
H50A C50 H50B 108.6 . .
C54 O6 C51 110.1 . .
O6 C51 H51A 110.5 . .
O6 C51 H51B 110.5 . .
O6 C51 C52 106.3 . .
H51A C51 H51B 108.7 . .
C52 C51 H51A 110.5 . .
C52 C51 H51B 110.5 . .
C51 C52 H52A 111.4 . .
C51 C52 H52B 111.4 . .
C51 C52 C53 101.7 . .
H52A C52 H52B 109.3 . .
C53 C52 H52A 111.4 . .
C53 C52 H52B 111.4 . .
C52 C53 H53A 111.4 . .
C52 C53 H53B 111.4 . .
H53A C53 H53B 109.3 . .
C54 C53 C52 101.7 . .
C54 C53 H53A 111.4 . .
C54 C53 H53B 111.4 . .
O6 C54 C53 106.3 . .
O6 C54 H54A 110.5 . .
O6 C54 H54B 110.5 . .
C53 C54 H54A 110.5 . .
C53 C54 H54B 110.5 . .
H54A C54 H54B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 Cl1 2.3665(19) .
Rh1 P1 2.3031(15) .
Rh1 C16 2.107(7) .
Rh1 C17 2.103(8) .
Rh1 C20 2.216(8) .
Rh1 C21 2.217(7) .
Rh2 Cl2 2.3699(14) .
Rh2 P2 2.3147(14) .
Rh2 C39 2.219(6) .
Rh2 C40 2.210(6) .
Rh2 C43 2.113(6) .
Rh2 C44 2.107(6) .
Mo1 Mo1 2.1045(8) 2_766
Mo1 O1 2.114(3) .
Mo1 O2 2.123(3) 2_766
Mo1 O3 2.123(3) .
Mo1 O4 2.115(3) 2_766
P1 C3 1.831(5) .
P1 C4 1.834(6) .
P1 C10 1.826(6) .
P2 C26 1.827(5) .
P2 C27 1.844(5) .
P2 C33 1.824(5) .
O1 C1 1.277(6) .
O2 C1 1.267(6) .
O3 C24 1.253(6) .
O4 C24 1.275(6) .
C1 C2 1.499(7) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 C3 1.528(7) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 C5 1.384(8) .
C4 C9 1.375(8) .
C5 H5 0.9400 .
C5 C6 1.402(10) .
C6 H6 0.9400 .
C6 C7 1.356(12) .
C7 H7 0.9400 .
C7 C8 1.297(11) .
C8 H8 0.9400 .
C8 C9 1.374(10) .
C9 H9 0.9400 .
C10 C11 1.379(9) .
C10 C15 1.369(9) .
C11 H11 0.9400 .
C11 C12 1.414(10) .
C12 H12 0.9400 .
C12 C13 1.332(12) .
C13 H13 0.9400 .
C13 C14 1.334(14) .
C14 H14 0.9400 .
C14 C15 1.451(10) .
C15 H15 0.9400 .
C16 H16 0.9900 .
C16 C17 1.385(11) .
C16 C23 1.513(12) .
C17 H17 0.9900 .
C17 C18 1.552(12) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 C19 1.476(15) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 C20 1.483(13) .
C20 H20 0.9900 .
C20 C21 1.362(12) .
C21 H21 0.9900 .
C21 C22 1.532(13) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 C23 1.472(14) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 C25 1.519(7) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 C26 1.523(7) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C27 C28 1.386(8) .
C27 C32 1.383(8) .
C28 H28 0.9400 .
C28 C29 1.357(9) .
C29 H29 0.9400 .
C29 C30 1.389(10) .
C30 H30 0.9400 .
C30 C31 1.365(12) .
C31 H31 0.9400 .
C31 C32 1.403(10) .
C32 H32 0.9400 .
C33 C34 1.413(7) .
C33 C38 1.379(7) .
C34 H34 0.9400 .
C34 C35 1.386(8) .
C35 H35 0.9400 .
C35 C36 1.373(9) .
C36 H36 0.9400 .
C36 C37 1.403(9) .
C37 H37 0.9400 .
C37 C38 1.381(8) .
C38 H38 0.9400 .
C39 H39 0.9900 .
C39 C40 1.321(10) .
C39 C46 1.527(12) .
C40 H40 0.9900 .
C40 C41 1.520(10) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 C42 1.460(10) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 C43 1.515(9) .
C43 H43 0.9900 .
C43 C44 1.394(9) .
C44 H44 0.9900 .
C44 C45 1.510(9) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 C46 1.409(11) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
O5 C47 1.482(9) .
O5 C50 1.412(9) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 C48 1.380(12) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 C49 1.436(13) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 C50 1.488(11) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
O6 C51 1.4362 .
O6 C54 1.4357 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 C52 1.5324 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 C53 1.5358 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 C54 1.5318 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
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 -0.382 0.000 -0.232 964.0 195.3 '2 thf'
