#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:05:47 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703257.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_7703257
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 Ir4 Mo2 O8 P4, 4(C4 H8 O), 3[C4H8O]'
_chemical_formula_sum            'C120 H160 Cl4 Ir4 Mo2 O15 P4'
_chemical_formula_weight         3068.83
_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                105.261(2)
_cell_angle_beta                 102.501(2)
_cell_angle_gamma                104.496(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8365(3)
_cell_length_b                   16.7623(5)
_cell_length_c                   20.7559(6)
_cell_measurement_reflns_used    21438
_cell_measurement_temperature    210
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      1.97
_cell_volume                     3356.71(18)
_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 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
 188 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  0.0341
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23002
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.092
_diffrn_reflns_theta_min         1.967
_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    4.311
_exptl_absorpt_correction_T_max  0.4714
_exptl_absorpt_correction_T_min  0.2691
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRED & LANA'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.196
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         13039
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0709P)²+2.5562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10553
_reflns_number_total             13039
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04167b2.cif
_cod_data_source_block           nk110
_cod_depositor_comments
'Adding full bibliography for 7703254--7703259.cif.'
_cod_original_cell_volume        3356.71(17)
_cod_database_code               7703257
_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
2. Restrained distances
 C51-C52 \\sim C52-C53 \\sim C53-C54
 with sigma of 0.02
 O6-C51 \\sim O6-C54
 with sigma of 0.02
 O6-C52 \\sim O6-C53
 with sigma of 0.04
 C52-C54 \\sim C51-C53
 with sigma of 0.04
 C58-C57 \\sim C57-C56 \\sim C56-C55
 with sigma of 0.02
 O7-C58 \\sim O7-C55
 with sigma of 0.02
 O7-C57 \\sim O7-C56
 with sigma of 0.04
 C57-C55 \\sim C58-C56
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O6 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O7 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. 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
 O7, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. 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) O7(0.5) C55(0.5)
 H55A(0.5) H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5) C57(0.5) H57A(0.5) H57B(0.5)
 C58(0.5) H58A(0.5) H58B(0.5)
6.a Free rotating group:
 O6(C51,C52,C53,C54), O7(C55,C56,C57,C58)
6.b Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C20(H20), C21(H21), C39(H39), C40(H40), C43(H43), C44(H44)
6.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), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B)
6.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 102 electrons were 
found in a volume of 646Å^3 in 2 voids. 
This is consistent with the presence of 
3[C4H8O] per formula unit 
which account for 120.0 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 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
Ir1 Ir -0.08021(3) 0.71938(2) 0.21803(2) 0.05140(8) Uani 1 1 d . . .
Ir2 Ir 0.64920(2) 0.88086(2) 0.85485(2) 0.03785(7) Uani 1 1 d . . .
Mo1 Mo 0.43716(4) 1.00817(3) 0.53153(2) 0.02910(10) Uani 1 1 d . . .
Cl1 Cl 0.0102(3) 0.86496(11) 0.29596(11) 0.0825(6) Uani 1 1 d . . .
Cl2 Cl 0.42890(12) 0.82442(10) 0.77821(8) 0.0497(3) Uani 1 1 d . . .
P1 P -0.06374(13) 0.67113(8) 0.31275(7) 0.0376(3) Uani 1 1 d . . .
P2 P 0.72893(12) 0.84585(8) 0.76000(7) 0.0336(3) Uani 1 1 d . . .
O1 O 0.2956(3) 0.8835(2) 0.46833(18) 0.0368(7) Uani 1 1 d . . .
O2 O 0.4298(3) 0.8671(2) 0.40154(17) 0.0368(7) Uani 1 1 d . . .
O3 O 0.5330(3) 0.9519(2) 0.59831(17) 0.0340(7) Uani 1 1 d . . .
O4 O 0.6667(3) 0.9344(2) 0.53163(17) 0.0340(7) Uani 1 1 d . . .
C1 C 0.3215(5) 0.8408(3) 0.4152(3) 0.0380(11) Uani 1 1 d . . .
C2 C 0.2172(6) 0.7568(4) 0.3653(3) 0.0505(14) Uani 1 1 d . . .
H2A H 0.253874 0.709347 0.363482 0.061 Uiso 1 1 calc R . .
H2B H 0.195636 0.761094 0.318789 0.061 Uiso 1 1 calc R . .
C3 C 0.0892(5) 0.7349(4) 0.3858(3) 0.0453(12) Uani 1 1 d . . .
H3A H 0.078434 0.789189 0.410736 0.054 Uiso 1 1 calc R . .
H3B H 0.099284 0.702541 0.417945 0.054 Uiso 1 1 calc R . .
C4 C -0.0785(5) 0.5564(3) 0.2982(3) 0.0411(11) Uani 1 1 d . . .
C5 C 0.0340(7) 0.5306(4) 0.3057(4) 0.0658(18) Uani 1 1 d . . .
H5 H 0.118159 0.571866 0.318297 0.079 Uiso 1 1 calc R . .
C6 C 0.0214(9) 0.4428(5) 0.2943(5) 0.084(2) Uani 1 1 d . . .
H6 H 0.097490 0.425995 0.299859 0.101 Uiso 1 1 calc R . .
C7 C -0.1051(10) 0.3796(5) 0.2746(5) 0.081(2) Uani 1 1 d . . .
H7 H -0.114190 0.321114 0.267939 0.098 Uiso 1 1 calc R . .
C8 C -0.2120(9) 0.4061(5) 0.2658(5) 0.086(3) Uani 1 1 d . . .
H8 H -0.296115 0.364531 0.252414 0.103 Uiso 1 1 calc R . .
C9 C -0.2037(7) 0.4930(4) 0.2758(4) 0.0661(19) Uani 1 1 d . . .
H9 H -0.280902 0.508407 0.267518 0.079 Uiso 1 1 calc R . .
C10 C -0.1919(5) 0.6855(3) 0.3560(3) 0.0439(12) Uani 1 1 d . . .
C11 C -0.2028(8) 0.6564(5) 0.4105(4) 0.073(2) Uani 1 1 d . . .
H11 H -0.147842 0.625818 0.424973 0.088 Uiso 1 1 calc R . .
C12 C -0.2982(9) 0.6726(7) 0.4454(5) 0.089(3) Uani 1 1 d . . .
H12 H -0.308369 0.651171 0.481611 0.107 Uiso 1 1 calc R . .
C13 C -0.3746(8) 0.7202(6) 0.4246(5) 0.088(3) Uani 1 1 d . . .
H13 H -0.436563 0.732345 0.447090 0.106 Uiso 1 1 calc R . .
C14 C -0.3607(9) 0.7481(6) 0.3741(6) 0.095(3) Uani 1 1 d . . .
H14 H -0.412664 0.781103 0.361217 0.114 Uiso 1 1 calc R . .
C15 C -0.2738(8) 0.7318(5) 0.3385(5) 0.076(2) Uani 1 1 d . . .
H15 H -0.269625 0.752511 0.301372 0.092 Uiso 1 1 calc R . .
C16 C -0.1740(11) 0.7637(6) 0.1363(4) 0.088(3) Uani 1 1 d . . .
H16 H -0.186833 0.820445 0.153534 0.106 Uiso 1 1 calc R . .
C17 C -0.0501(11) 0.7684(6) 0.1317(5) 0.092(3) Uani 1 1 d . . .
H17 H 0.012387 0.828011 0.146925 0.110 Uiso 1 1 calc R . .
C18 C -0.0174(13) 0.6988(7) 0.0768(5) 0.115(4) Uani 1 1 d . . .
H18A H -0.085881 0.680215 0.032199 0.138 Uiso 1 1 calc R . .
H18B H 0.066902 0.727119 0.070762 0.138 Uiso 1 1 calc R . .
C19 C -0.0082(13) 0.6205(8) 0.0940(5) 0.116(4) Uani 1 1 d . . .
H19A H 0.085329 0.626390 0.111283 0.139 Uiso 1 1 calc R . .
H19B H -0.048439 0.569997 0.051450 0.139 Uiso 1 1 calc R . .
C20 C -0.0776(9) 0.6041(4) 0.1493(4) 0.0690(19) Uani 1 1 d . . .
H20 H -0.043918 0.567284 0.173373 0.083 Uiso 1 1 calc R . .
C21 C -0.2113(8) 0.5975(5) 0.1461(4) 0.072(2) Uani 1 1 d . . .
H21 H -0.251312 0.557250 0.168321 0.086 Uiso 1 1 calc R . .
C22 C -0.3109(12) 0.6035(7) 0.0857(6) 0.118(4) Uani 1 1 d . . .
H22A H -0.298574 0.572089 0.042410 0.141 Uiso 1 1 calc R . .
H22B H -0.400195 0.573826 0.085576 0.141 Uiso 1 1 calc R . .
C23 C -0.3033(11) 0.6879(8) 0.0862(6) 0.114(4) Uani 1 1 d . . .
H23A H -0.379487 0.700360 0.098467 0.137 Uiso 1 1 calc R . .
H23B H -0.312028 0.688694 0.038832 0.137 Uiso 1 1 calc R . .
C24 C 0.6294(5) 0.9269(3) 0.5842(2) 0.0338(10) Uani 1 1 d . . .
C25 C 0.6982(5) 0.8851(4) 0.6302(3) 0.0409(12) Uani 1 1 d . . .
H25A H 0.794048 0.909118 0.639548 0.049 Uiso 1 1 calc R . .
H25B H 0.671184 0.822798 0.605257 0.049 Uiso 1 1 calc R . .
C26 C 0.6668(5) 0.8990(4) 0.6994(3) 0.0389(11) Uani 1 1 d . . .
H26A H 0.570251 0.880768 0.688648 0.047 Uiso 1 1 calc R . .
H26B H 0.700117 0.961480 0.724542 0.047 Uiso 1 1 calc R . .
C27 C 0.6777(5) 0.7296(3) 0.7068(3) 0.0424(12) Uani 1 1 d . . .
C28 C 0.5762(6) 0.6692(4) 0.7154(4) 0.0618(17) Uani 1 1 d . . .
H28 H 0.535115 0.686619 0.749042 0.074 Uiso 1 1 calc R . .
C29 C 0.5350(8) 0.5811(5) 0.6730(5) 0.080(2) Uani 1 1 d . . .
H29 H 0.464824 0.540560 0.678059 0.096 Uiso 1 1 calc R . .
C30 C 0.5957(8) 0.5543(5) 0.6248(5) 0.078(2) Uani 1 1 d . . .
H30 H 0.569111 0.495450 0.598067 0.094 Uiso 1 1 calc R . .
C31 C 0.6974(8) 0.6146(5) 0.6154(4) 0.0689(19) Uani 1 1 d . . .
H31 H 0.737940 0.596642 0.581571 0.083 Uiso 1 1 calc R . .
C32 C 0.7386(7) 0.7016(4) 0.6565(3) 0.0528(14) Uani 1 1 d . . .
H32 H 0.807669 0.741990 0.650476 0.063 Uiso 1 1 calc R . .
C33 C 0.9099(5) 0.8804(3) 0.7786(3) 0.0348(10) Uani 1 1 d . . .
C34 C 0.9810(5) 0.9605(4) 0.7759(3) 0.0427(12) Uani 1 1 d . . .
H34 H 0.935504 0.997239 0.763732 0.051 Uiso 1 1 calc R . .
C35 C 1.1177(6) 0.9858(4) 0.7910(3) 0.0509(14) Uani 1 1 d . . .
H35 H 1.163548 1.038509 0.787276 0.061 Uiso 1 1 calc R . .
C36 C 1.1875(6) 0.9342(4) 0.8115(3) 0.0534(15) Uani 1 1 d . . .
H36 H 1.280139 0.952400 0.822330 0.064 Uiso 1 1 calc R . .
C37 C 1.1200(5) 0.8549(4) 0.8163(3) 0.0488(13) Uani 1 1 d . . .
H37 H 1.167363 0.820074 0.830450 0.059 Uiso 1 1 calc R . .
C38 C 0.9814(6) 0.8276(4) 0.7997(3) 0.0477(13) Uani 1 1 d . . .
H38 H 0.935961 0.774298 0.802629 0.057 Uiso 1 1 calc R . .
C39 C 0.5819(6) 0.9601(5) 0.9338(3) 0.0608(17) Uani 1 1 d . . .
H39 H 0.496678 0.968294 0.914959 0.073 Uiso 1 1 calc R . .
C40 C 0.5698(6) 0.8836(6) 0.9440(4) 0.070(2) Uani 1 1 d . . .
H40 H 0.477209 0.845532 0.931151 0.084 Uiso 1 1 calc R . .
C41 C 0.6695(9) 0.8681(9) 1.0015(5) 0.121(4) Uani 1 1 d . . .
H41A H 0.685789 0.913235 1.045630 0.145 Uiso 1 1 calc R . .
H41B H 0.625574 0.812589 1.005908 0.145 Uiso 1 1 calc R . .
C42 C 0.7967(8) 0.8668(8) 0.9928(4) 0.096(3) Uani 1 1 d . . .
H42A H 0.802225 0.808725 0.988015 0.115 Uiso 1 1 calc R . .
H42B H 0.866331 0.907362 1.034936 0.115 Uiso 1 1 calc R . .
C43 C 0.8243(6) 0.8904(5) 0.9301(3) 0.0561(16) Uani 1 1 d . . .
H43 H 0.881344 0.860993 0.909697 0.067 Uiso 1 1 calc R . .
C44 C 0.8365(5) 0.9727(5) 0.9214(3) 0.0542(16) Uani 1 1 d . . .
H44 H 0.900447 0.989063 0.896366 0.065 Uiso 1 1 calc R . .
C45 C 0.8254(7) 1.0506(6) 0.9749(5) 0.091(3) Uani 1 1 d . . .
H45A H 0.884161 1.059400 1.020506 0.109 Uiso 1 1 calc R . .
H45B H 0.857664 1.102454 0.962827 0.109 Uiso 1 1 calc R . .
C46 C 0.6920(8) 1.0429(6) 0.9807(5) 0.097(3) Uani 1 1 d . . .
H46A H 0.668617 1.091779 0.971179 0.117 Uiso 1 1 calc R . .
H46B H 0.695133 1.048843 1.028846 0.117 Uiso 1 1 calc R . .
O5 O 0.2633(4) 0.9917(3) 0.6023(2) 0.0615(11) Uani 1 1 d . . .
C47 C 0.1383(8) 0.9999(7) 0.5706(6) 0.101(3) Uani 1 1 d . . .
H47A H 0.130952 0.998059 0.522747 0.121 Uiso 1 1 calc R . .
H47B H 0.131623 1.055246 0.596423 0.121 Uiso 1 1 calc R . .
C48 C 0.0333(9) 0.9284(8) 0.5715(7) 0.124(4) Uani 1 1 d . . .
H48A H -0.019061 0.950641 0.599746 0.149 Uiso 1 1 calc R . .
H48B H -0.025571 0.895475 0.524237 0.149 Uiso 1 1 calc R . .
C49 C 0.0913(9) 0.8733(6) 0.5999(6) 0.097(3) Uani 1 1 d . . .
H49A H 0.074166 0.818199 0.563643 0.117 Uiso 1 1 calc R . .
H49B H 0.054648 0.861418 0.636321 0.117 Uiso 1 1 calc R . .
C50 C 0.2399(8) 0.9223(6) 0.6297(5) 0.085(3) Uani 1 1 d . . .
H50A H 0.266000 0.944971 0.680478 0.103 Uiso 1 1 calc R . .
H50B H 0.290355 0.884138 0.615670 0.103 Uiso 1 1 calc R . .
O6 O 0.3539(9) 0.6969(6) 0.5361(6) 0.116(4) Uani 0.5 1 d D U P
C51 C 0.2789(14) 0.6943(7) 0.5851(5) 0.108(6) Uani 0.5 1 d DG U P
H51A H 0.258613 0.748294 0.599502 0.130 Uiso 0.5 1 calc R . P
H51B H 0.329252 0.686568 0.626406 0.130 Uiso 0.5 1 calc R . P
C52 C 0.1498(12) 0.6165(10) 0.5470(7) 0.114(7) Uani 0.5 1 d DG U P
H52A H 0.080282 0.633568 0.521605 0.137 Uiso 0.5 1 calc R . P
H52B H 0.117321 0.590654 0.579305 0.137 Uiso 0.5 1 calc R . P
C53 C 0.1963(15) 0.5539(6) 0.4968(7) 0.104(6) Uani 0.5 1 d DG U P
H53A H 0.238881 0.520325 0.520099 0.125 Uiso 0.5 1 calc R . P
H53B H 0.122401 0.514212 0.456173 0.125 Uiso 0.5 1 calc R . P
C54 C 0.2965(11) 0.6177(8) 0.4767(5) 0.077(4) Uani 0.5 1 d DG U P
H54A H 0.365340 0.593737 0.466066 0.092 Uiso 0.5 1 calc R . P
H54B H 0.251568 0.628884 0.435843 0.092 Uiso 0.5 1 calc R . P
O7 O 0.4774(10) 0.4877(9) 0.1788(7) 0.118(4) Uani 0.5 1 d D U P
C55 C 0.4141(15) 0.5475(7) 0.2086(9) 0.138(8) Uani 0.5 1 d DG U P
H55A H 0.451700 0.604404 0.204728 0.166 Uiso 0.5 1 calc R . P
H55B H 0.426380 0.554448 0.257670 0.166 Uiso 0.5 1 calc R . P
C56 C 0.2653(14) 0.5077(11) 0.1669(11) 0.140(7) Uani 0.5 1 d DG U P
H56A H 0.245847 0.525795 0.126109 0.168 Uiso 0.5 1 calc R . P
H56B H 0.209812 0.523595 0.195663 0.168 Uiso 0.5 1 calc R . P
C57 C 0.2454(11) 0.4094(10) 0.1457(9) 0.125(6) Uani 0.5 1 d DG U P
H57A H 0.231693 0.386999 0.183099 0.149 Uiso 0.5 1 calc R . P
H57B H 0.170377 0.376424 0.103687 0.149 Uiso 0.5 1 calc R . P
C58 C 0.3782(15) 0.4065(8) 0.1325(7) 0.113(6) Uani 0.5 1 d DG U P
H58A H 0.400261 0.357515 0.142419 0.135 Uiso 0.5 1 calc R . P
H58B H 0.372688 0.400488 0.084096 0.135 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'
Ir Ir -1.4442 7.9887 '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'
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 Ir1 Cl1 89.23(6) . .
C16 Ir1 Cl1 90.0(3) . .
C16 Ir1 P1 156.3(3) . .
C16 Ir1 C17 35.8(3) . .
C17 Ir1 Cl1 89.0(3) . .
C17 Ir1 P1 167.7(3) . .
C20 Ir1 Cl1 156.1(2) . .
C20 Ir1 P1 94.8(2) . .
C20 Ir1 C16 95.4(3) . .
C20 Ir1 C17 82.0(3) . .
C20 Ir1 C21 39.3(3) . .
C21 Ir1 Cl1 163.9(3) . .
C21 Ir1 P1 93.9(2) . .
C21 Ir1 C16 80.8(3) . .
C21 Ir1 C17 91.1(3) . .
P2 Ir2 Cl2 89.77(5) . .
C39 Ir2 Cl2 89.35(18) . .
C39 Ir2 P2 157.7(2) . .
C40 Ir2 Cl2 89.66(19) . .
C40 Ir2 P2 167.0(3) . .
C40 Ir2 C39 35.3(3) . .
C43 Ir2 Cl2 160.2(2) . .
C43 Ir2 P2 95.20(16) . .
C43 Ir2 C39 93.1(2) . .
C43 Ir2 C40 81.2(2) . .
C44 Ir2 Cl2 159.9(2) . .
C44 Ir2 P2 93.33(16) . .
C44 Ir2 C39 80.3(2) . .
C44 Ir2 C40 91.7(2) . .
C44 Ir2 C43 39.0(3) . .
Mo1 Mo1 O1 90.72(9) 2_676 .
Mo1 Mo1 O2 92.85(9) 2_676 2_676
Mo1 Mo1 O3 91.14(9) 2_676 .
Mo1 Mo1 O4 92.34(9) 2_676 2_676
O2 Mo1 O1 176.42(13) 2_676 .
O2 Mo1 O4 90.94(13) 2_676 2_676
O3 Mo1 O1 90.88(14) . .
O3 Mo1 O2 88.90(13) . 2_676
O3 Mo1 O4 176.51(12) . 2_676
O4 Mo1 O1 89.07(13) 2_676 .
C3 P1 Ir1 113.80(19) . .
C3 P1 C10 100.7(3) . .
C4 P1 Ir1 118.35(18) . .
C4 P1 C3 106.0(3) . .
C4 P1 C10 103.1(2) . .
C10 P1 Ir1 112.92(19) . .
C26 P2 Ir2 107.82(17) . .
C26 P2 C27 105.1(2) . .
C27 P2 Ir2 117.56(18) . .
C33 P2 Ir2 116.52(17) . .
C33 P2 C26 106.3(2) . .
C33 P2 C27 102.5(2) . .
C1 O1 Mo1 117.3(3) . .
C1 O2 Mo1 116.1(3) . 2_676
C24 O3 Mo1 117.9(3) . .
C24 O4 Mo1 116.6(3) . 2_676
O1 C1 C2 118.6(4) . .
O2 C1 O1 122.9(4) . .
O2 C1 C2 118.5(5) . .
C1 C2 C3 113.2(5) . .
C2 C3 P1 115.3(4) . .
C5 C4 P1 120.7(4) . .
C5 C4 C9 118.9(6) . .
C9 C4 P1 120.3(5) . .
C4 C5 C6 120.2(7) . .
C5 C6 C7 120.5(8) . .
C8 C7 C6 117.9(7) . .
C7 C8 C9 123.3(7) . .
C4 C9 C8 119.1(7) . .
C11 C10 P1 121.4(5) . .
C11 C10 C15 116.8(6) . .
C15 C10 P1 121.6(5) . .
C10 C11 C12 120.2(8) . .
C13 C12 C11 118.7(8) . .
C14 C13 C12 119.8(8) . .
C13 C14 C15 123.1(9) . .
C14 C15 C10 121.4(8) . .
C17 C16 Ir1 73.3(5) . .
C17 C16 C23 123.4(10) . .
C23 C16 Ir1 108.4(5) . .
C16 C17 Ir1 70.9(4) . .
C16 C17 C18 124.8(10) . .
C18 C17 Ir1 109.1(6) . .
C19 C18 C17 116.3(7) . .
C18 C19 C20 113.6(8) . .
C19 C20 Ir1 112.7(6) . .
C21 C20 Ir1 71.0(4) . .
C21 C20 C19 126.6(8) . .
C20 C21 Ir1 69.7(4) . .
C20 C21 C22 124.2(8) . .
C22 C21 Ir1 114.4(6) . .
C23 C22 C21 115.7(9) . .
C22 C23 C16 117.0(8) . .
O3 C24 C25 119.1(4) . .
O4 C24 O3 122.0(4) . .
O4 C24 C25 118.8(4) . .
C24 C25 C26 113.1(4) . .
C25 C26 P2 120.2(4) . .
C28 C27 P2 120.0(5) . .
C28 C27 C32 119.0(6) . .
C32 C27 P2 121.0(4) . .
C27 C28 C29 119.6(6) . .
C30 C29 C28 121.0(7) . .
C29 C30 C31 119.9(7) . .
C32 C31 C30 119.7(7) . .
C31 C32 C27 120.7(6) . .
C34 C33 P2 121.6(4) . .
C34 C33 C38 118.6(5) . .
C38 C33 P2 119.7(4) . .
C35 C34 C33 120.6(5) . .
C36 C35 C34 120.7(5) . .
C35 C36 C37 120.2(5) . .
C36 C37 C38 119.8(5) . .
C37 C38 C33 120.1(5) . .
C40 C39 Ir2 72.3(4) . .
C40 C39 C46 122.6(8) . .
C46 C39 Ir2 111.6(4) . .
C39 C40 Ir2 72.5(4) . .
C39 C40 C41 125.0(8) . .
C41 C40 Ir2 108.9(5) . .
C42 C41 C40 118.3(6) . .
C41 C42 C43 114.8(7) . .
C42 C43 Ir2 113.3(4) . .
C44 C43 Ir2 70.5(3) . .
C44 C43 C42 125.3(7) . .
C43 C44 Ir2 70.5(3) . .
C43 C44 C45 123.9(7) . .
C45 C44 Ir2 113.8(4) . .
C46 C45 C44 115.5(6) . .
C45 C46 C39 116.8(7) . .
C50 O5 C47 109.3(6) . .
O5 C47 C48 107.8(8) . .
C49 C48 C47 108.9(8) . .
C48 C49 C50 106.1(7) . .
O5 C50 C49 106.0(7) . .
C51 O6 C54 110.1 . .
O6 C51 C52 106.3 . .
C51 C52 C53 101.8 . .
C54 C53 C52 101.8 . .
O6 C54 C53 106.3 . .
C55 O7 C58 110.1 . .
O7 C55 C56 106.3 . .
C55 C56 C57 101.8 . .
C58 C57 C56 101.8 . .
O7 C58 C57 106.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 Cl1 2.3602(18) .
Ir1 P1 2.3041(14) .
Ir1 C16 2.181(7) .
Ir1 C17 2.210(7) .
Ir1 C20 2.090(7) .
Ir1 C21 2.108(7) .
Ir2 Cl2 2.3575(13) .
Ir2 P2 2.3127(13) .
Ir2 C39 2.200(6) .
Ir2 C40 2.197(6) .
Ir2 C43 2.121(6) .
Ir2 C44 2.121(6) .
Mo1 Mo1 2.1005(8) 2_676
Mo1 O1 2.126(3) .
Mo1 O2 2.115(3) 2_676
Mo1 O3 2.108(3) .
Mo1 O4 2.117(3) 2_676
P1 C3 1.833(5) .
P1 C4 1.826(5) .
P1 C10 1.840(6) .
P2 C26 1.832(5) .
P2 C27 1.839(6) .
P2 C33 1.821(5) .
O1 C1 1.276(6) .
O2 C1 1.266(6) .
O3 C24 1.280(6) .
O4 C24 1.268(6) .
C1 C2 1.504(7) .
C2 C3 1.523(7) .
C4 C5 1.384(8) .
C4 C9 1.390(8) .
C5 C6 1.393(10) .
C6 C7 1.405(12) .
C7 C8 1.334(12) .
C8 C9 1.393(10) .
C10 C11 1.361(9) .
C10 C15 1.369(9) .
C11 C12 1.424(11) .
C12 C13 1.366(13) .
C13 C14 1.275(13) .
C14 C15 1.353(11) .
C16 C17 1.351(13) .
C16 C23 1.562(13) .
C17 C18 1.570(13) .
C18 C19 1.467(14) .
C19 C20 1.547(11) .
C20 C21 1.412(11) .
C21 C22 1.510(12) .
C22 C23 1.394(14) .
C24 C25 1.504(7) .
C25 C26 1.519(7) .
C27 C28 1.374(8) .
C27 C32 1.393(8) .
C28 C29 1.404(10) .
C29 C30 1.353(12) .
C30 C31 1.383(11) .
C31 C32 1.382(9) .
C33 C34 1.393(7) .
C33 C38 1.407(7) .
C34 C35 1.374(8) .
C35 C36 1.373(9) .
C36 C37 1.387(9) .
C37 C38 1.390(8) .
C39 C40 1.331(11) .
C39 C46 1.502(10) .
C40 C41 1.552(11) .
C41 C42 1.433(11) .
C42 C43 1.523(9) .
C43 C44 1.416(10) .
C44 C45 1.526(10) .
C45 C46 1.453(10) .
O5 C47 1.429(9) .
O5 C50 1.415(9) .
C47 C48 1.439(12) .
C48 C49 1.418(14) .
C49 C50 1.512(12) .
O6 C51 1.4360 .
O6 C54 1.4364 .
C51 C52 1.5322 .
C52 C53 1.5350 .
C53 C54 1.5321 .
O7 C55 1.4360 .
O7 C58 1.4360 .
C55 C56 1.5320 .
C56 C57 1.5354 .
C57 C58 1.5318 .
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 -0.335 0.248 -0.078 310.4 50.0 '1.5 thf'
2 0.038 0.302 0.403 13.0 0.5 ?
3 0.335 0.752 0.078 310.4 51.6 '1.5 thf'
4 -0.038 0.698 0.597 13.0 0.0 ?
