# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk103
_database_code_depnum_ccdc_archive 'CCDC 1961131'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H56 Mo2 O8 P4'
_chemical_formula_sum            'C60 H56 Mo2 O8 P4'
_chemical_formula_weight         1220.80
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9882(4)
_cell_length_b                   8.1550(3)
_cell_length_c                   34.8663(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.262(3)
_cell_angle_gamma                90
_cell_volume                     2817.21(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.8787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            14104
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      100.0
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_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_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4492
_reflns_number_total             5444
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_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)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      0.960
_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)+(0.0394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C17(H17A,H17B), C18(H18A,H18B)
2.b 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), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.05825(2) 1.06283(2) 0.48141(2) 0.01828(7) Uani 1 1 d . . . . .
P1 P 0.38325(6) 1.13842(8) 0.67326(2) 0.02585(13) Uani 1 1 d . . . . .
P2 P 0.16635(6) 0.29826(7) 0.42610(2) 0.02162(13) Uani 1 1 d . . . . .
O1 O 0.19351(16) 1.1498(2) 0.52839(4) 0.0230(3) Uani 1 1 d . . . . .
O2 O 0.07111(17) 1.0176(2) 0.56762(4) 0.0245(3) Uani 1 1 d . . . . .
O3 O 0.17688(16) 0.8540(2) 0.47377(4) 0.0226(3) Uani 1 1 d . . . . .
O4 O 0.05502(16) 0.71944(19) 0.51294(4) 0.0215(3) Uani 1 1 d . . . . .
C1 C 0.1682(2) 1.1119(3) 0.56223(6) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.2546(3) 1.1823(3) 0.59666(7) 0.0306(5) Uani 1 1 d . . . . .
H2A H 0.205927 1.274171 0.607267 0.037 Uiso 1 1 calc R . . . .
H2B H 0.338636 1.226507 0.588375 0.037 Uiso 1 1 calc R . . . .
C3 C 0.2905(3) 1.0543(3) 0.62831(7) 0.0294(5) Uani 1 1 d . . . . .
H3A H 0.346220 0.967760 0.618232 0.035 Uiso 1 1 calc R . . . .
H3B H 0.206336 1.002298 0.634524 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5538(3) 1.1772(3) 0.66069(7) 0.0274(5) Uani 1 1 d . . . . .
C5 C 0.6017(3) 1.1298(3) 0.62650(8) 0.0331(6) Uani 1 1 d . . . . .
H5 H 0.542626 1.077645 0.606701 0.040 Uiso 1 1 calc R . . . .
C6 C 0.7354(3) 1.1585(4) 0.62123(9) 0.0421(7) Uani 1 1 d . . . . .
H6 H 0.767452 1.124936 0.597944 0.051 Uiso 1 1 calc R . . . .
C7 C 0.8216(3) 1.2353(4) 0.64967(10) 0.0454(7) Uani 1 1 d . . . . .
H7 H 0.912993 1.253854 0.645936 0.055 Uiso 1 1 calc R . . . .
C8 C 0.7761(3) 1.2853(4) 0.68344(9) 0.0446(7) Uani 1 1 d . . . . .
H8 H 0.835282 1.339209 0.702914 0.054 Uiso 1 1 calc R . . . .
C9 C 0.6427(3) 1.2560(4) 0.68875(8) 0.0347(6) Uani 1 1 d . . . . .
H9 H 0.611440 1.290518 0.712077 0.042 Uiso 1 1 calc R . . . .
C10 C 0.4151(2) 0.9448(3) 0.69991(7) 0.0273(5) Uani 1 1 d . . . . .
C11 C 0.3611(3) 0.9220(4) 0.73447(7) 0.0314(5) Uani 1 1 d . . . . .
H11 H 0.308248 1.006141 0.743953 0.038 Uiso 1 1 calc R . . . .
C12 C 0.3843(3) 0.7769(4) 0.75514(8) 0.0407(7) Uani 1 1 d . . . . .
H12 H 0.347973 0.762737 0.778832 0.049 Uiso 1 1 calc R . . . .
C13 C 0.4595(3) 0.6534(4) 0.74146(9) 0.0456(7) Uani 1 1 d . . . . .
H13 H 0.475397 0.554393 0.755682 0.055 Uiso 1 1 calc R . . . .
C14 C 0.5119(3) 0.6741(4) 0.70695(10) 0.0476(7) Uani 1 1 d . . . . .
H14 H 0.563220 0.588949 0.697301 0.057 Uiso 1 1 calc R . . . .
C15 C 0.4895(3) 0.8187(4) 0.68647(8) 0.0375(6) Uani 1 1 d . . . . .
H15 H 0.525872 0.831761 0.662759 0.045 Uiso 1 1 calc R . . . .
C16 C 0.1428(2) 0.7212(3) 0.48955(6) 0.0220(5) Uani 1 1 d . . . . .
C17 C 0.2025(2) 0.5622(3) 0.47831(7) 0.0253(5) Uani 1 1 d . . . . .
H17A H 0.192894 0.477416 0.498108 0.030 Uiso 1 1 calc R . . . .
H17B H 0.299637 0.576358 0.476130 0.030 Uiso 1 1 calc R . . . .
C18 C 0.1263(2) 0.5101(3) 0.43926(6) 0.0236(5) Uani 1 1 d . . . . .
H18A H 0.149796 0.585772 0.418927 0.028 Uiso 1 1 calc R . . . .
H18B H 0.028051 0.519250 0.440358 0.028 Uiso 1 1 calc R . . . .
C19 C 0.3490(2) 0.3061(3) 0.42511(6) 0.0235(5) Uani 1 1 d . . . . .
C20 C 0.4271(3) 0.1991(3) 0.44948(7) 0.0310(5) Uani 1 1 d . . . . .
H20 H 0.384899 0.124737 0.465170 0.037 Uiso 1 1 calc R . . . .
C21 C 0.5672(3) 0.2001(4) 0.45105(8) 0.0384(6) Uani 1 1 d . . . . .
H21 H 0.620592 0.127128 0.467853 0.046 Uiso 1 1 calc R . . . .
C22 C 0.6280(3) 0.3074(4) 0.42813(8) 0.0399(7) Uani 1 1 d . . . . .
H22 H 0.723451 0.308121 0.429143 0.048 Uiso 1 1 calc R . . . .
C23 C 0.5508(3) 0.4146(4) 0.40356(8) 0.0363(6) Uani 1 1 d . . . . .
H23 H 0.593563 0.487916 0.387762 0.044 Uiso 1 1 calc R . . . .
C24 C 0.4111(3) 0.4149(3) 0.40202(8) 0.0310(5) Uani 1 1 d . . . . .
H24 H 0.358235 0.488811 0.385340 0.037 Uiso 1 1 calc R . . . .
C25 C 0.0943(2) 0.2927(3) 0.37527(7) 0.0249(5) Uani 1 1 d . . . . .
C26 C -0.0397(3) 0.3385(4) 0.36475(8) 0.0369(6) Uani 1 1 d . . . . .
H26 H -0.090440 0.380890 0.383793 0.044 Uiso 1 1 calc R . . . .
C27 C -0.0998(3) 0.3230(4) 0.32701(8) 0.0426(7) Uani 1 1 d . . . . .
H27 H -0.191373 0.354378 0.320349 0.051 Uiso 1 1 calc R . . . .
C28 C -0.0274(3) 0.2621(4) 0.29888(8) 0.0377(6) Uani 1 1 d . . . . .
H28 H -0.068704 0.252345 0.272900 0.045 Uiso 1 1 calc R . . . .
C29 C 0.1045(3) 0.2159(4) 0.30877(8) 0.0398(6) Uani 1 1 d . . . . .
H29 H 0.154836 0.174194 0.289555 0.048 Uiso 1 1 calc R . . . .
C30 C 0.1648(3) 0.2298(3) 0.34685(7) 0.0324(6) Uani 1 1 d . . . . .
H30 H 0.255733 0.195634 0.353449 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo1 Mo1 2.1134(4) 3_576 ?
Mo1 O1 2.1097(16) . ?
Mo1 O2 2.1126(16) 3_576 ?
Mo1 O3 2.1109(16) . ?
Mo1 O4 2.1280(16) 3_576 ?
P1 C3 1.849(3) . ?
P1 C4 1.839(3) . ?
P1 C10 1.839(3) . ?
P2 C18 1.844(2) . ?
P2 C19 1.830(2) . ?
P2 C25 1.827(2) . ?
O1 C1 1.276(3) . ?
O2 C1 1.270(3) . ?
O3 C16 1.280(3) . ?
O4 C16 1.271(3) . ?
C1 C2 1.501(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.528(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.394(4) . ?
C4 C9 1.393(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 C15 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.500(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.533(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.388(4) . ?
C19 C24 1.395(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 C30 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.372(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(4) . ?
C30 H30 0.9500 . ?

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
Mo1 Mo1 O4 90.42(4) 3_576 3_576 ?
O1 Mo1 Mo1 92.00(4) . 3_576 ?
O1 Mo1 O2 176.97(6) . 3_576 ?
O1 Mo1 O3 93.12(6) . . ?
O1 Mo1 O4 86.76(6) . 3_576 ?
O2 Mo1 Mo1 91.03(4) 3_576 3_576 ?
O2 Mo1 O4 93.21(6) 3_576 3_576 ?
O3 Mo1 Mo1 92.72(4) . 3_576 ?
O3 Mo1 O2 86.74(7) . 3_576 ?
O3 Mo1 O4 176.86(6) . 3_576 ?
C4 P1 C3 103.98(11) . . ?
C4 P1 C10 99.31(11) . . ?
C10 P1 C3 98.39(12) . . ?
C19 P2 C18 102.70(11) . . ?
C25 P2 C18 101.14(11) . . ?
C25 P2 C19 104.72(10) . . ?
C1 O1 Mo1 117.04(15) . . ?
C1 O2 Mo1 117.95(14) . 3_576 ?
C16 O3 Mo1 116.38(13) . . ?
C16 O4 Mo1 117.92(14) . 3_576 ?
O1 C1 C2 119.1(2) . . ?
O2 C1 O1 121.8(2) . . ?
O2 C1 C2 119.1(2) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 112.0(2) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
P1 C3 H3A 108.8 . . ?
P1 C3 H3B 108.8 . . ?
C2 C3 P1 113.93(18) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 P1 125.7(2) . . ?
C9 C4 P1 116.08(19) . . ?
C9 C4 C5 118.1(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 H9 119.2 . . ?
C8 C9 C4 121.5(3) . . ?
C8 C9 H9 119.2 . . ?
C11 C10 P1 119.3(2) . . ?
C15 C10 P1 122.18(19) . . ?
C15 C10 C11 118.5(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
O3 C16 C17 118.88(19) . . ?
O4 C16 O3 121.9(2) . . ?
O4 C16 C17 119.2(2) . . ?
C16 C17 H17A 110.2 . . ?
C16 C17 H17B 110.2 . . ?
C16 C17 C18 107.62(19) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
P2 C18 H18A 109.1 . . ?
P2 C18 H18B 109.1 . . ?
C17 C18 P2 112.44(16) . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 P2 116.80(18) . . ?
C20 C19 C24 119.8(2) . . ?
C24 C19 P2 123.4(2) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C26 C25 P2 119.77(18) . . ?
C30 C25 P2 121.97(19) . . ?
C30 C25 C26 118.0(2) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 121.0(2) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?

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
Mo1 O1 C1 O2 4.3(3) . . . . ?
Mo1 O1 C1 C2 -174.91(17) . . . . ?
Mo1 O2 C1 O1 -4.4(3) 3_576 . . . ?
Mo1 O2 C1 C2 174.86(17) 3_576 . . . ?
Mo1 O3 C16 O4 -9.6(3) . . . . ?
Mo1 O3 C16 C17 166.88(16) . . . . ?
Mo1 O4 C16 O3 9.7(3) 3_576 . . . ?
Mo1 O4 C16 C17 -166.73(16) 3_576 . . . ?
P1 C4 C5 C6 -176.4(2) . . . . ?
P1 C4 C9 C8 176.9(2) . . . . ?
P1 C10 C11 C12 -179.8(2) . . . . ?
P1 C10 C15 C14 -179.8(3) . . . . ?
P2 C19 C20 C21 -178.6(2) . . . . ?
P2 C19 C24 C23 178.85(19) . . . . ?
P2 C25 C26 C27 -174.8(2) . . . . ?
P2 C25 C30 C29 175.3(2) . . . . ?
O1 C1 C2 C3 -137.3(2) . . . . ?
O2 C1 C2 C3 43.5(3) . . . . ?
O3 C16 C17 C18 -78.6(3) . . . . ?
O4 C16 C17 C18 97.9(2) . . . . ?
C1 C2 C3 P1 -174.55(17) . . . . ?
C3 P1 C4 C5 -8.0(3) . . . . ?
C3 P1 C4 C9 174.3(2) . . . . ?
C3 P1 C10 C11 -118.0(2) . . . . ?
C3 P1 C10 C15 60.9(3) . . . . ?
C4 P1 C3 C2 -73.8(2) . . . . ?
C4 P1 C10 C11 136.2(2) . . . . ?
C4 P1 C10 C15 -44.9(3) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C4 C9 C8 -0.9(4) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 C4 0.0(4) . . . . ?
C9 C4 C5 C6 1.1(4) . . . . ?
C10 P1 C3 C2 -175.66(19) . . . . ?
C10 P1 C4 C5 93.1(2) . . . . ?
C10 P1 C4 C9 -84.5(2) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C10 C15 C14 -0.9(4) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C10 0.0(5) . . . . ?
C15 C10 C11 C12 1.2(4) . . . . ?
C16 C17 C18 P2 -169.15(16) . . . . ?
C18 P2 C19 C20 121.9(2) . . . . ?
C18 P2 C19 C24 -56.7(2) . . . . ?
C18 P2 C25 C26 -53.0(2) . . . . ?
C18 P2 C25 C30 133.1(2) . . . . ?
C19 P2 C18 C17 -59.29(18) . . . . ?
C19 P2 C25 C26 -159.5(2) . . . . ?
C19 P2 C25 C30 26.6(2) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C19 C24 C23 0.2(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C19 -0.5(4) . . . . ?
C24 C19 C20 C21 0.2(4) . . . . ?
C25 P2 C18 C17 -167.34(16) . . . . ?
C25 P2 C19 C20 -132.8(2) . . . . ?
C25 P2 C19 C24 48.6(2) . . . . ?
C25 C26 C27 C28 -0.2(5) . . . . ?
C26 C25 C30 C29 1.3(4) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C25 -1.1(5) . . . . ?
C30 C25 C26 C27 -0.6(4) . . . . ?

_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'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk102
_database_code_depnum_ccdc_archive 'CCDC 1961132'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu

# start Validation Reply Form
_vrf_PLAT971_nk102               
;
PROBLEM: Check Calcd Resid. Dens. 1.07A From Au4 4.58 eA-3
RESPONSE: The residual density peak could not be modelled as any chemically sensible species. Its presence is likely due to the presence of a strong absorber in its proximity (gold) and/or imperfections in the absorption corrections. 
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H64 Au4 F20 Mo2 O9 P4, 2.5(C4 H8 O)'
_chemical_formula_sum            'C98 H84 Au4 F20 Mo2 O11.50 P4'
_chemical_formula_weight         2929.27
_chemical_melting_point          ?
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7915(4)
_cell_length_b                   18.7734(5)
_cell_length_c                   19.3826(5)
_cell_angle_alpha                115.497(2)
_cell_angle_beta                 92.100(2)
_cell_angle_gamma                110.887(2)
_cell_volume                     5019.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35031
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      1.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.224
_exptl_absorpt_correction_T_max  0.5648
_exptl_absorpt_correction_T_min  0.2262
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42389
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.134
_diffrn_reflns_theta_min         1.195
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_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_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15347
_reflns_number_total             19696
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_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)'
_refine_diff_density_max         4.655
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       .
_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     1261
_refine_ls_number_reflns         19696
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.013
_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)+(0.1101P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C97-C98 \\sim C98-C99 \\sim C99-C100
 with sigma of 0.02
 O12-C97 \\sim O12-C100
 with sigma of 0.02
 O12-C98 \\sim O12-C99
 with sigma of 0.04
 C98-C100 \\sim C97-C99
 with sigma of 0.04
 C89-C90 \\sim C90-C91 \\sim C91-C92
 with sigma of 0.02
 O10-C89 \\sim O10-C92
 with sigma of 0.02
 O10-C90 \\sim O10-C91
 with sigma of 0.04
 C90-C92 \\sim C89-C91
 with sigma of 0.04
3. Rigid bond restraints
 P3, Au3, C52, C46, C53, C45, C51, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O12 \\sim C97 \\sim C98 \\sim C99 \\sim C100: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O10 \\sim C89 \\sim C90 \\sim C91 \\sim C92: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O12, C97, C98, C99, C100
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10, C89, C90, C91, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O12(0.5) C97(0.5) H97A(0.5) H97B(0.5) C98(0.5) H98A(0.5) H98B(0.5)
 C99(0.5) H99A(0.5) H99B(0.5) C100(0.5) H10A(0.5) H10B(0.5)
7.a Free rotating group:
 O10(C89,C90,C91,C92), O12(C97,C98,C99,C100)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C23(H23A,H23B), C24(H24A,H24B), C44(H44A,H44B),
 C45(H45A,H45B), C65(H65A,H65B), C66(H66A,H66B), C85(H85A,H85B), C86(H86A,H86B),
  C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,
 H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,H10B)
7.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), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76),
 C77(H77), C78(H78)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au1 Au 0.53678(2) 0.36675(2) 0.16188(2) 0.04065(10) Uani 1 1 d . . . . .
Au2 Au 0.41720(2) 0.43093(2) 0.77559(2) 0.04093(10) Uani 1 1 d . . . . .
Au3 Au 0.22109(3) 0.83400(2) 0.89063(2) 0.04989(11) Uani 1 1 d . U . . .
Au4 Au 0.29482(2) 0.88041(2) 0.31815(2) 0.04059(10) Uani 1 1 d . . . . .
Mo1 Mo 0.27493(4) 0.55571(4) 0.47053(4) 0.03014(14) Uani 1 1 d . . . . .
Mo2 Mo 0.40710(4) 0.63664(4) 0.52318(4) 0.02913(14) Uani 1 1 d . . . . .
P1 P 0.39164(15) 0.30479(14) 0.15895(12) 0.0391(5) Uani 1 1 d . . . . .
P2 P 0.28549(16) 0.35894(13) 0.68845(13) 0.0406(5) Uani 1 1 d . . . . .
P3 P 0.31141(16) 0.90462(14) 0.83454(13) 0.0437(5) Uani 1 1 d . U . . .
P4 P 0.42060(15) 0.86414(13) 0.33534(12) 0.0365(4) Uani 1 1 d . . . . .
F1 F 0.6667(4) 0.4511(4) 0.0682(3) 0.0600(14) Uani 1 1 d . . . . .
F2 F 0.8350(4) 0.4828(4) 0.0671(4) 0.0674(16) Uani 1 1 d . . . . .
F3 F 0.9313(4) 0.4622(4) 0.1650(4) 0.0679(16) Uani 1 1 d . . . . .
F4 F 0.8565(4) 0.4002(5) 0.2614(5) 0.0773(19) Uani 1 1 d . . . . .
F5 F 0.6862(4) 0.3620(4) 0.2607(4) 0.0634(15) Uani 1 1 d . . . . .
F6 F 0.5878(4) 0.4014(4) 0.7315(3) 0.0594(14) Uani 1 1 d . . . . .
F7 F 0.7422(5) 0.4483(5) 0.8196(4) 0.0742(18) Uani 1 1 d . . . . .
F8 F 0.7784(4) 0.5495(4) 0.9782(4) 0.0708(17) Uani 1 1 d . . . . .
F9 F 0.6584(4) 0.6036(4) 1.0483(3) 0.0621(15) Uani 1 1 d . . . . .
F10 F 0.5030(4) 0.5539(4) 0.9609(3) 0.0513(12) Uani 1 1 d . . . . .
F11 F 0.2472(5) 0.7682(5) 1.0160(4) 0.082(2) Uani 1 1 d . . . . .
F12 F 0.1352(5) 0.6786(6) 1.0720(4) 0.088(2) Uani 1 1 d . . . . .
F13 F -0.0392(5) 0.6149(6) 1.0168(5) 0.095(2) Uani 1 1 d . . . . .
F14 F -0.0997(4) 0.6522(6) 0.9080(5) 0.089(2) Uani 1 1 d . . . . .
F15 F 0.0120(5) 0.7490(5) 0.8565(4) 0.0760(18) Uani 1 1 d . . . . .
F16 F 0.2104(5) 0.8837(4) 0.1717(4) 0.0750(19) Uani 1 1 d . . . . .
F17 F 0.0629(7) 0.8960(6) 0.1343(7) 0.136(4) Uani 1 1 d . . . . .
F18 F -0.0439(6) 0.9128(6) 0.2337(9) 0.160(6) Uani 1 1 d . . . . .
F19 F -0.0049(5) 0.9141(6) 0.3758(8) 0.131(4) Uani 1 1 d . . . . .
F20 F 0.1410(4) 0.8960(4) 0.4104(4) 0.0711(18) Uani 1 1 d . . . . .
O1 O 0.3071(4) 0.4718(3) 0.3726(3) 0.0338(11) Uani 1 1 d . . . . .
O2 O 0.4480(4) 0.5595(3) 0.4299(3) 0.0338(11) Uani 1 1 d . . . . .
O3 O 0.4157(4) 0.5690(3) 0.5831(3) 0.0349(12) Uani 1 1 d . . . . .
O4 O 0.2748(4) 0.4816(3) 0.5272(3) 0.0333(11) Uani 1 1 d . . . . .
O5 O 0.3764(4) 0.7201(3) 0.6220(3) 0.0337(11) Uani 1 1 d . . . . .
O6 O 0.2348(4) 0.6347(3) 0.5656(3) 0.0355(12) Uani 1 1 d . . . . .
O7 O 0.4114(4) 0.7106(3) 0.4657(3) 0.0352(12) Uani 1 1 d . . . . .
O8 O 0.2693(4) 0.6250(3) 0.4100(3) 0.0343(11) Uani 1 1 d . . . . .
O9 O 0.1182(5) 0.4668(5) 0.3988(5) 0.068(2) Uani 1 1 d . . . . .
C1 C 0.3882(5) 0.4921(5) 0.3731(5) 0.0353(17) Uani 1 1 d . . . . .
C2 C 0.4179(6) 0.4373(5) 0.3085(5) 0.0397(18) Uani 1 1 d . . . . .
H2A H 0.439578 0.403959 0.326286 0.048 Uiso 1 1 calc R . . . .
H2B H 0.467766 0.475361 0.297323 0.048 Uiso 1 1 calc R . . . .
C3 C 0.3474(6) 0.3732(5) 0.2318(5) 0.0414(19) Uani 1 1 d . . . . .
H3A H 0.328398 0.405626 0.210837 0.050 Uiso 1 1 calc R . . . .
H3B H 0.295847 0.336229 0.242362 0.050 Uiso 1 1 calc R . . . .
C4 C 0.3726(6) 0.2150(5) 0.1806(5) 0.0430(19) Uani 1 1 d . . . . .
C5 C 0.4351(6) 0.2238(6) 0.2363(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.487641 0.275150 0.260717 0.054 Uiso 1 1 calc R . . . .
C6 C 0.4219(6) 0.1590(6) 0.2567(6) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.463432 0.167371 0.297148 0.062 Uiso 1 1 calc R . . . .
C7 C 0.3472(7) 0.0812(7) 0.2174(7) 0.063(3) Uani 1 1 d . . . . .
H7 H 0.339036 0.034974 0.228787 0.076 Uiso 1 1 calc R . . . .
C8 C 0.2856(7) 0.0724(7) 0.1619(7) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.233874 0.020286 0.136109 0.077 Uiso 1 1 calc R . . . .
C9 C 0.2978(6) 0.1381(6) 0.1431(6) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.254839 0.130587 0.104383 0.065 Uiso 1 1 calc R . . . .
C10 C 0.3190(6) 0.2571(5) 0.0647(5) 0.0427(19) Uani 1 1 d . . . . .
C11 C 0.3502(8) 0.2248(6) -0.0008(5) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.407910 0.227613 0.003748 0.067 Uiso 1 1 calc R . . . .
C12 C 0.2961(9) 0.1877(7) -0.0742(6) 0.068(3) Uani 1 1 d . . . . .
H12 H 0.317602 0.166143 -0.120063 0.082 Uiso 1 1 calc R . . . .
C13 C 0.2133(10) 0.1820(8) -0.0813(7) 0.080(4) Uani 1 1 d . . . . .
H13 H 0.176857 0.154009 -0.132164 0.097 Uiso 1 1 calc R . . . .
C14 C 0.1816(10) 0.2151(9) -0.0180(7) 0.081(4) Uani 1 1 d . . . . .
H14 H 0.124214 0.212983 -0.023734 0.098 Uiso 1 1 calc R . . . .
C15 C 0.2353(8) 0.2532(7) 0.0577(6) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.213724 0.275952 0.103268 0.076 Uiso 1 1 calc R . . . .
C16 C 0.6690(6) 0.4032(5) 0.1637(5) 0.0390(18) Uani 1 1 d . . . . .
C17 C 0.7102(6) 0.4353(6) 0.1167(6) 0.048(2) Uani 1 1 d . . . . .
C18 C 0.7974(7) 0.4547(6) 0.1151(6) 0.050(2) Uani 1 1 d . . . . .
C19 C 0.8468(7) 0.4430(6) 0.1644(6) 0.057(2) Uani 1 1 d . . . . .
C20 C 0.8087(7) 0.4113(6) 0.2121(6) 0.054(2) Uani 1 1 d . . . . .
C21 C 0.7194(7) 0.3917(6) 0.2102(6) 0.050(2) Uani 1 1 d . . . . .
C22 C 0.3459(6) 0.5048(5) 0.5718(5) 0.0378(18) Uani 1 1 d . . . . .
C23 C 0.3530(6) 0.4572(6) 0.6160(6) 0.047(2) Uani 1 1 d . . . . .
H23A H 0.395174 0.499147 0.667046 0.057 Uiso 1 1 calc R . . . .
H23B H 0.376626 0.414516 0.585845 0.057 Uiso 1 1 calc R . . . .
C24 C 0.2661(5) 0.4101(5) 0.6308(5) 0.0368(17) Uani 1 1 d . . . . .
H24A H 0.224235 0.365347 0.580224 0.044 Uiso 1 1 calc R . . . .
H24B H 0.240910 0.451600 0.659889 0.044 Uiso 1 1 calc R . . . .
C25 C 0.2825(6) 0.2566(5) 0.6140(5) 0.044(2) Uani 1 1 d . . . . .
C26 C 0.3561(7) 0.2517(6) 0.5843(5) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.408832 0.302956 0.607831 0.056 Uiso 1 1 calc R . . . .
C27 C 0.3590(7) 0.1818(6) 0.5260(6) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.411004 0.183890 0.507605 0.068 Uiso 1 1 calc R . . . .
C28 C 0.2824(8) 0.1049(7) 0.4928(7) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.281259 0.053668 0.450700 0.081 Uiso 1 1 calc R . . . .
C29 C 0.2068(8) 0.1049(7) 0.5231(7) 0.069(3) Uani 1 1 d . . . . .
H29 H 0.155568 0.052487 0.503236 0.083 Uiso 1 1 calc R . . . .
C30 C 0.2075(7) 0.1805(6) 0.5812(7) 0.063(3) Uani 1 1 d . . . . .
H30 H 0.155484 0.180343 0.599059 0.075 Uiso 1 1 calc R . . . .
C31 C 0.1883(6) 0.3345(5) 0.7273(5) 0.044(2) Uani 1 1 d . . . . .
C32 C 0.1960(8) 0.3281(6) 0.7962(5) 0.057(3) Uani 1 1 d . . . . .
H32 H 0.249743 0.333592 0.820146 0.068 Uiso 1 1 calc R . . . .
C33 C 0.1239(9) 0.3138(7) 0.8291(6) 0.067(3) Uani 1 1 d . . . . .
H33 H 0.128293 0.307772 0.875174 0.080 Uiso 1 1 calc R . . . .
C34 C 0.0475(9) 0.3082(7) 0.7976(7) 0.069(3) Uani 1 1 d . . . . .
H34 H -0.000426 0.300013 0.822312 0.083 Uiso 1 1 calc R . . . .
C35 C 0.0389(7) 0.3143(7) 0.7297(7) 0.062(3) Uani 1 1 d . . . . .
H35 H -0.015159 0.309511 0.707056 0.074 Uiso 1 1 calc R . . . .
C36 C 0.1099(7) 0.3276(7) 0.6942(6) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.104209 0.332024 0.647427 0.070 Uiso 1 1 calc R . . . .
C37 C 0.5372(6) 0.4751(5) 0.8424(5) 0.0387(18) Uani 1 1 d . . . . .
C38 C 0.6022(7) 0.4514(6) 0.8111(5) 0.048(2) Uani 1 1 d . . . . .
C39 C 0.6823(7) 0.4749(6) 0.8550(7) 0.055(2) Uani 1 1 d . . . . .
C40 C 0.7007(7) 0.5256(6) 0.9357(6) 0.055(2) Uani 1 1 d . . . . .
C41 C 0.6405(7) 0.5514(6) 0.9681(6) 0.051(2) Uani 1 1 d . . . . .
C42 C 0.5607(6) 0.5263(6) 0.9224(5) 0.0439(19) Uani 1 1 d . . . . .
C43 C 0.2944(5) 0.7003(5) 0.6216(4) 0.0312(15) Uani 1 1 d . . . . .
C44 C 0.2693(6) 0.7592(5) 0.6894(5) 0.0377(17) Uani 1 1 d . . . . .
H44A H 0.229941 0.724450 0.710757 0.045 Uiso 1 1 calc R . . . .
H44B H 0.235951 0.783489 0.669809 0.045 Uiso 1 1 calc R . . . .
C45 C 0.3463(6) 0.8340(5) 0.7558(5) 0.0394(17) Uani 1 1 d . U . . .
H45A H 0.386748 0.868323 0.734725 0.047 Uiso 1 1 calc R . . . .
H45B H 0.378599 0.810267 0.777260 0.047 Uiso 1 1 calc R . . . .
C46 C 0.4102(6) 0.9950(5) 0.9016(5) 0.0444(18) Uani 1 1 d . U . . .
C47 C 0.4113(7) 1.0419(7) 0.9775(6) 0.056(2) Uani 1 1 d . U . . .
H47 H 0.359636 1.024521 0.995648 0.068 Uiso 1 1 calc R . . . .
C48 C 0.4833(7) 1.1135(7) 1.0299(6) 0.060(3) Uani 1 1 d . . . . .
H48 H 0.480093 1.146042 1.082352 0.072 Uiso 1 1 calc R . . . .
C49 C 0.5599(7) 1.1380(6) 1.0064(6) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.610487 1.187009 1.042408 0.067 Uiso 1 1 calc R . . . .
C50 C 0.5625(9) 1.0906(8) 0.9297(8) 0.088(4) Uani 1 1 d . . . . .
H50 H 0.615850 1.106159 0.913309 0.105 Uiso 1 1 calc R . . . .
C51 C 0.4892(8) 1.0213(7) 0.8768(7) 0.081(4) Uani 1 1 d . U . . .
H51 H 0.491219 0.990734 0.823525 0.097 Uiso 1 1 calc R . . . .
C52 C 0.2593(7) 0.9470(6) 0.7863(6) 0.050(2) Uani 1 1 d . U . . .
C53 C 0.1742(8) 0.9257(7) 0.7764(7) 0.066(3) Uani 1 1 d . U . . .
H53 H 0.140682 0.888485 0.795585 0.079 Uiso 1 1 calc R . . . .
C54 C 0.1318(9) 0.9551(8) 0.7393(9) 0.078(4) Uani 1 1 d . . . . .
H54 H 0.070621 0.939238 0.734099 0.094 Uiso 1 1 calc R . . . .
C55 C 0.1797(10) 1.0076(9) 0.7102(8) 0.079(4) Uani 1 1 d . . . . .
H55 H 0.151637 1.027165 0.683176 0.095 Uiso 1 1 calc R . . . .
C56 C 0.2693(10) 1.0319(7) 0.7205(7) 0.070(3) Uani 1 1 d . . . . .
H56 H 0.302992 1.068751 0.700990 0.084 Uiso 1 1 calc R . . . .
C57 C 0.3088(9) 1.0028(7) 0.7586(6) 0.063(3) Uani 1 1 d . . . . .
H57 H 0.370379 1.020371 0.766514 0.076 Uiso 1 1 calc R . . . .
C58 C 0.1388(7) 0.7667(6) 0.9367(6) 0.054(2) Uani 1 1 d . . . . .
C59 C 0.1612(7) 0.7427(7) 0.9883(6) 0.061(3) Uani 1 1 d . . . . .
C60 C 0.1042(8) 0.6954(8) 1.0181(6) 0.064(3) Uani 1 1 d . . . . .
C61 C 0.0175(7) 0.6645(8) 0.9907(7) 0.064(3) Uani 1 1 d . . . . .
C62 C -0.0134(7) 0.6827(7) 0.9366(6) 0.063(3) Uani 1 1 d . . . . .
C63 C 0.0431(7) 0.7322(7) 0.9110(6) 0.060(3) Uani 1 1 d . . . . .
C64 C 0.3400(5) 0.6871(5) 0.4203(4) 0.0344(17) Uani 1 1 d . . . . .
C65 C 0.3386(6) 0.7331(5) 0.3726(5) 0.0378(18) Uani 1 1 d . . . . .
H65A H 0.326019 0.691558 0.316151 0.045 Uiso 1 1 calc R . . . .
H65B H 0.290629 0.752737 0.381252 0.045 Uiso 1 1 calc R . . . .
C66 C 0.4238(6) 0.8104(5) 0.3932(5) 0.0374(17) Uani 1 1 d . . . . .
H66A H 0.471854 0.791010 0.384534 0.045 Uiso 1 1 calc R . . . .
H66B H 0.436359 0.852267 0.449549 0.045 Uiso 1 1 calc R . . . .
C67 C 0.4401(7) 0.7995(6) 0.2419(5) 0.048(2) Uani 1 1 d . . . . .
C68 C 0.5116(7) 0.7777(7) 0.2368(6) 0.055(2) Uani 1 1 d . . . . .
H68 H 0.552219 0.796773 0.283014 0.066 Uiso 1 1 calc R . . . .
C69 C 0.5230(9) 0.7281(7) 0.1636(8) 0.069(3) Uani 1 1 d . . . . .
H69 H 0.571854 0.713357 0.159900 0.082 Uiso 1 1 calc R . . . .
C70 C 0.4662(11) 0.7010(8) 0.0988(8) 0.083(4) Uani 1 1 d . . . . .
H70 H 0.475927 0.667638 0.049474 0.100 Uiso 1 1 calc R . . . .
C71 C 0.3912(12) 0.7201(10) 0.1003(8) 0.092(5) Uani 1 1 d . . . . .
H71 H 0.350110 0.699418 0.053696 0.110 Uiso 1 1 calc R . . . .
C72 C 0.3821(9) 0.7700(8) 0.1730(6) 0.066(3) Uani 1 1 d . . . . .
H72 H 0.333629 0.785231 0.176509 0.079 Uiso 1 1 calc R . . . .
C73 C 0.5189(6) 0.9649(5) 0.3804(5) 0.042(2) Uani 1 1 d . . . . .
C74 C 0.5921(6) 0.9757(6) 0.4248(6) 0.046(2) Uani 1 1 d . . . . .
H74 H 0.591984 0.929699 0.433756 0.056 Uiso 1 1 calc R . . . .
C75 C 0.6659(7) 1.0531(7) 0.4567(6) 0.057(2) Uani 1 1 d . . . . .
H75 H 0.716267 1.060517 0.487716 0.068 Uiso 1 1 calc R . . . .
C76 C 0.6656(8) 1.1202(6) 0.4428(6) 0.058(3) Uani 1 1 d . . . . .
H76 H 0.716734 1.172746 0.462482 0.070 Uiso 1 1 calc R . . . .
C77 C 0.5916(9) 1.1100(6) 0.4007(6) 0.062(3) Uani 1 1 d . . . . .
H77 H 0.590953 1.156267 0.392711 0.075 Uiso 1 1 calc R . . . .
C78 C 0.5183(7) 1.0337(6) 0.3699(5) 0.047(2) Uani 1 1 d . . . . .
H78 H 0.466942 1.027611 0.341430 0.057 Uiso 1 1 calc R . . . .
C79 C 0.1823(6) 0.8918(6) 0.2943(7) 0.053(2) Uani 1 1 d . . . . .
C80 C 0.1580(8) 0.8917(7) 0.2247(8) 0.066(3) Uani 1 1 d . . . . .
C81 C 0.0843(9) 0.8969(7) 0.2021(9) 0.081(4) Uani 1 1 d . . . . .
C82 C 0.0306(9) 0.9073(8) 0.2552(12) 0.093(5) Uani 1 1 d . . . . .
C83 C 0.0490(8) 0.9071(8) 0.3265(11) 0.086(5) Uani 1 1 d . . . . .
C84 C 0.1256(7) 0.8982(6) 0.3414(8) 0.063(3) Uani 1 1 d . . . . .
C85 C 0.0595(10) 0.5104(12) 0.4119(10) 0.103(5) Uani 1 1 d . . . . .
H85A H 0.079385 0.560771 0.465162 0.124 Uiso 1 1 calc R . . . .
H85B H -0.000783 0.470216 0.406157 0.124 Uiso 1 1 calc R . . . .
C86 C 0.0630(10) 0.5411(11) 0.3465(9) 0.093(4) Uani 1 1 d . . . . .
H86A H 0.005872 0.539194 0.328700 0.112 Uiso 1 1 calc R . . . .
H86B H 0.108915 0.600261 0.365688 0.112 Uiso 1 1 calc R . . . .
C87 C 0.0837(13) 0.4777(13) 0.2855(10) 0.116(6) Uani 1 1 d . . . . .
H87A H 0.139627 0.505743 0.273589 0.139 Uiso 1 1 calc R . . . .
H87B H 0.036941 0.444555 0.237111 0.139 Uiso 1 1 calc R . . . .
C88 C 0.0914(11) 0.4172(10) 0.3182(8) 0.095(5) Uani 1 1 d . . . . .
H88A H 0.034185 0.367874 0.303505 0.114 Uiso 1 1 calc R . . . .
H88B H 0.134661 0.394081 0.296762 0.114 Uiso 1 1 calc R . . . .
O10 O 0.0615(6) 0.2844(8) 0.5087(6) 0.138(5) Uani 1 1 d D U . . .
C89 C -0.0197(8) 0.2114(8) 0.4890(8) 0.151(7) Uani 1 1 d DG U . . .
H89A H -0.031792 0.205064 0.536164 0.181 Uiso 1 1 calc R . . . .
H89B H -0.017354 0.157433 0.449182 0.181 Uiso 1 1 calc R . . . .
C90 C -0.0906(5) 0.2293(11) 0.4564(10) 0.156(7) Uani 1 1 d DG U . . .
H90A H -0.114310 0.262423 0.498761 0.187 Uiso 1 1 calc R . . . .
H90B H -0.139088 0.174903 0.416985 0.187 Uiso 1 1 calc R . . . .
C91 C -0.0395(9) 0.2834(10) 0.4188(9) 0.143(6) Uani 1 1 d DG U . . .
H91A H -0.035000 0.246011 0.365653 0.172 Uiso 1 1 calc R . . . .
H91B H -0.066897 0.320971 0.415622 0.172 Uiso 1 1 calc R . . . .
C92 C 0.0500(8) 0.3369(8) 0.4763(8) 0.128(6) Uani 1 1 d DG U . . .
H92A H 0.096892 0.350834 0.448634 0.154 Uiso 1 1 calc R . . . .
H92B H 0.051697 0.391726 0.518315 0.154 Uiso 1 1 calc R . . . .
O11 O 0.1076(13) 0.1259(14) 0.2933(13) 0.185(8) Uani 1 1 d . . . . .
C93 C 0.163(2) 0.1348(15) 0.3539(15) 0.193(15) Uani 1 1 d . . . . .
H93A H 0.192538 0.095362 0.331813 0.232 Uiso 1 1 calc R . . . .
H93B H 0.128260 0.117578 0.388567 0.232 Uiso 1 1 calc R . . . .
C94 C 0.230(2) 0.2249(13) 0.4009(11) 0.161(11) Uani 1 1 d . . . . .
H94A H 0.213343 0.257708 0.449064 0.193 Uiso 1 1 calc R . . . .
H94B H 0.288326 0.226488 0.415192 0.193 Uiso 1 1 calc R . . . .
C95 C 0.2289(16) 0.2544(16) 0.3493(15) 0.142(8) Uani 1 1 d . . . . .
H95A H 0.276106 0.249380 0.320893 0.171 Uiso 1 1 calc R . . . .
H95B H 0.239812 0.316403 0.377586 0.171 Uiso 1 1 calc R . . . .
C96 C 0.1323(19) 0.1982(18) 0.2848(15) 0.163(10) Uani 1 1 d . . . . .
H96A H 0.091931 0.227109 0.300149 0.196 Uiso 1 1 calc R . . . .
H96B H 0.138686 0.186428 0.230826 0.196 Uiso 1 1 calc R . . . .
O12 O 0.0787(19) 0.048(2) 0.063(2) 0.184(13) Uani 0.5 1 d D U P A -1
C97 C 0.002(3) 0.066(3) 0.072(3) 0.25(2) Uani 0.5 1 d DG U P A -1
H97A H 0.018847 0.128401 0.105048 0.298 Uiso 0.5 1 calc R . P A -1
H97B H -0.035527 0.033781 0.096165 0.298 Uiso 0.5 1 calc R . P A -1
C98 C -0.046(3) 0.035(4) -0.011(3) 0.26(2) Uani 0.5 1 d DG U P A -1
H98A H -0.025175 0.081874 -0.026227 0.307 Uiso 0.5 1 calc R . P A -1
H98B H -0.110201 0.015420 -0.015688 0.307 Uiso 0.5 1 calc R . P A -1
C99 C -0.022(3) -0.040(3) -0.061(2) 0.24(2) Uani 0.5 1 d DG U P A -1
H99A H -0.060151 -0.094066 -0.060855 0.284 Uiso 0.5 1 calc R . P A -1
H99B H -0.025688 -0.050134 -0.115744 0.284 Uiso 0.5 1 calc R . P A -1
C100 C 0.073(2) -0.007(3) -0.018(2) 0.173(15) Uani 0.5 1 d DG U P A -1
H10A H 0.086846 -0.055522 -0.024603 0.207 Uiso 0.5 1 calc R . P A -1
H10B H 0.113739 0.026874 -0.039797 0.207 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au1 Au2 3.2198(4) 2_666 ?
Au1 P1 2.282(2) . ?
Au1 C16 2.071(9) . ?
Au2 P2 2.280(2) . ?
Au2 C37 2.029(9) . ?
Au3 P3 2.273(2) . ?
Au3 C58 2.030(10) . ?
Au4 P4 2.272(2) . ?
Au4 C79 2.035(10) . ?
Mo1 Mo2 2.0904(9) . ?
Mo1 O1 2.118(5) . ?
Mo1 O4 2.112(5) . ?
Mo1 O6 2.122(5) . ?
Mo1 O8 2.113(5) . ?
Mo1 O9 2.500(8) . ?
Mo2 O2 2.094(5) . ?
Mo2 O3 2.090(5) . ?
Mo2 O5 2.110(5) . ?
Mo2 O7 2.106(5) . ?
P1 C3 1.841(8) . ?
P1 C4 1.831(9) . ?
P1 C10 1.811(9) . ?
P2 C24 1.842(8) . ?
P2 C25 1.821(9) . ?
P2 C31 1.815(9) . ?
P3 C45 1.818(8) . ?
P3 C46 1.805(10) . ?
P3 C52 1.831(11) . ?
P4 C66 1.813(8) . ?
P4 C67 1.816(9) . ?
P4 C73 1.819(10) . ?
F1 C17 1.360(11) . ?
F2 C18 1.332(11) . ?
F3 C19 1.331(12) . ?
F4 C20 1.355(12) . ?
F5 C21 1.368(11) . ?
F6 C38 1.372(11) . ?
F7 C39 1.359(12) . ?
F8 C40 1.331(12) . ?
F9 C41 1.383(11) . ?
F10 C42 1.357(11) . ?
F11 C59 1.353(13) . ?
F12 C60 1.350(13) . ?
F13 C61 1.355(13) . ?
F14 C62 1.345(13) . ?
F15 C63 1.360(13) . ?
F16 C80 1.372(15) . ?
F17 C81 1.342(17) . ?
F18 C82 1.358(14) . ?
F19 C83 1.338(18) . ?
F20 C84 1.375(15) . ?
O1 C1 1.275(10) . ?
O2 C1 1.279(10) . ?
O3 C22 1.275(10) . ?
O4 C22 1.261(10) . ?
O5 C43 1.291(9) . ?
O6 C43 1.259(9) . ?
O7 C64 1.274(10) . ?
O8 C64 1.267(10) . ?
O9 C85 1.456(17) . ?
O9 C88 1.381(15) . ?
C1 C2 1.474(12) . ?
C2 C3 1.542(12) . ?
C4 C5 1.391(13) . ?
C4 C9 1.388(13) . ?
C5 C6 1.383(13) . ?
C6 C7 1.398(14) . ?
C7 C8 1.378(16) . ?
C8 C9 1.381(15) . ?
C10 C11 1.365(13) . ?
C10 C15 1.380(15) . ?
C11 C12 1.393(15) . ?
C12 C13 1.35(2) . ?
C13 C14 1.343(19) . ?
C14 C15 1.420(15) . ?
C16 C17 1.374(13) . ?
C16 C21 1.349(14) . ?
C17 C18 1.382(14) . ?
C18 C19 1.379(15) . ?
C19 C20 1.365(15) . ?
C20 C21 1.406(15) . ?
C22 C23 1.508(11) . ?
C23 C24 1.524(12) . ?
C25 C26 1.398(14) . ?
C25 C30 1.381(14) . ?
C26 C27 1.333(14) . ?
C27 C28 1.401(15) . ?
C28 C29 1.418(17) . ?
C29 C30 1.377(15) . ?
C31 C32 1.397(12) . ?
C31 C36 1.382(15) . ?
C32 C33 1.385(16) . ?
C33 C34 1.349(18) . ?
C34 C35 1.376(16) . ?
C35 C36 1.397(14) . ?
C37 C38 1.386(13) . ?
C37 C42 1.374(12) . ?
C38 C39 1.378(15) . ?
C39 C40 1.386(15) . ?
C40 C41 1.336(15) . ?
C41 C42 1.380(14) . ?
C43 C44 1.499(11) . ?
C44 C45 1.526(12) . ?
C46 C47 1.345(13) . ?
C46 C51 1.422(15) . ?
C47 C48 1.369(15) . ?
C48 C49 1.370(15) . ?
C49 C50 1.377(16) . ?
C50 C51 1.370(17) . ?
C52 C53 1.320(15) . ?
C52 C57 1.404(14) . ?
C53 C54 1.383(17) . ?
C54 C55 1.373(19) . ?
C55 C56 1.386(19) . ?
C56 C57 1.362(17) . ?
C58 C59 1.350(16) . ?
C58 C63 1.474(15) . ?
C59 C60 1.384(15) . ?
C60 C61 1.347(16) . ?
C61 C62 1.372(17) . ?
C62 C63 1.347(16) . ?
C64 C65 1.517(11) . ?
C65 C66 1.513(11) . ?
C67 C68 1.393(14) . ?
C67 C72 1.386(16) . ?
C68 C69 1.387(16) . ?
C69 C70 1.33(2) . ?
C70 C71 1.42(2) . ?
C71 C72 1.367(16) . ?
C73 C74 1.373(14) . ?
C73 C78 1.394(12) . ?
C74 C75 1.384(14) . ?
C75 C76 1.400(15) . ?
C76 C77 1.366(17) . ?
C77 C78 1.370(15) . ?
C79 C80 1.394(16) . ?
C79 C84 1.343(16) . ?
C80 C81 1.347(17) . ?
C81 C82 1.39(2) . ?
C82 C83 1.41(2) . ?
C83 C84 1.390(17) . ?
C85 C86 1.60(2) . ?
C86 C87 1.43(2) . ?
C87 C88 1.56(2) . ?
O10 C89 1.4360 . ?
O10 C92 1.4351 . ?
C89 C90 1.5313 . ?
C90 C91 1.5360 . ?
C91 C92 1.5322 . ?
O11 C93 1.38(3) . ?
O11 C96 1.36(3) . ?
C93 C94 1.48(3) . ?
C94 C95 1.34(3) . ?
C95 C96 1.67(3) . ?
O12 C97 1.4368 . ?
O12 C100 1.4359 . ?
C97 C98 1.5322 . ?
C98 C99 1.5358 . ?
C99 C100 1.5321 . ?

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
P1 Au1 Au2 105.31(5) . 2_666 ?
C16 Au1 Au2 84.4(2) . 2_666 ?
C16 Au1 P1 169.8(2) . . ?
P2 Au2 Au1 105.07(5) . 2_666 ?
C37 Au2 Au1 84.3(2) . 2_666 ?
C37 Au2 P2 169.8(2) . . ?
C58 Au3 P3 177.8(3) . . ?
C79 Au4 P4 175.8(3) . . ?
Mo2 Mo1 O1 91.41(15) . . ?
Mo2 Mo1 O4 91.20(15) . . ?
Mo2 Mo1 O6 91.94(16) . . ?
Mo2 Mo1 O8 91.48(15) . . ?
Mo2 Mo1 O9 173.9(2) . . ?
O1 Mo1 O6 176.6(2) . . ?
O1 Mo1 O9 87.6(2) . . ?
O4 Mo1 O1 90.5(2) . . ?
O4 Mo1 O6 89.2(2) . . ?
O4 Mo1 O8 177.2(2) . . ?
O4 Mo1 O9 94.8(2) . . ?
O6 Mo1 O9 89.1(2) . . ?
O8 Mo1 O1 88.6(2) . . ?
O8 Mo1 O6 91.4(2) . . ?
O8 Mo1 O9 82.5(2) . . ?
Mo1 Mo2 O2 92.53(15) . . ?
Mo1 Mo2 O5 92.00(15) . . ?
Mo1 Mo2 O7 92.65(16) . . ?
O2 Mo2 O5 175.4(2) . . ?
O2 Mo2 O7 87.8(2) . . ?
O3 Mo2 Mo1 92.65(15) . . ?
O3 Mo2 O2 90.8(2) . . ?
O3 Mo2 O5 88.4(2) . . ?
O3 Mo2 O7 174.6(2) . . ?
O7 Mo2 O5 92.6(2) . . ?
C3 P1 Au1 117.0(3) . . ?
C4 P1 Au1 108.5(3) . . ?
C4 P1 C3 104.0(4) . . ?
C10 P1 Au1 114.8(3) . . ?
C10 P1 C3 106.3(4) . . ?
C10 P1 C4 105.2(4) . . ?
C24 P2 Au2 116.1(3) . . ?
C25 P2 Au2 107.5(3) . . ?
C25 P2 C24 103.2(4) . . ?
C31 P2 Au2 116.9(3) . . ?
C31 P2 C24 104.5(4) . . ?
C31 P2 C25 107.5(4) . . ?
C45 P3 Au3 112.6(3) . . ?
C45 P3 C52 103.2(4) . . ?
C46 P3 Au3 114.4(3) . . ?
C46 P3 C45 106.1(4) . . ?
C46 P3 C52 106.2(4) . . ?
C52 P3 Au3 113.4(3) . . ?
C66 P4 Au4 115.4(3) . . ?
C66 P4 C67 105.2(4) . . ?
C66 P4 C73 105.6(4) . . ?
C67 P4 Au4 111.0(4) . . ?
C67 P4 C73 104.2(4) . . ?
C73 P4 Au4 114.5(3) . . ?
C1 O1 Mo1 116.9(5) . . ?
C1 O2 Mo2 117.0(5) . . ?
C22 O3 Mo2 116.2(5) . . ?
C22 O4 Mo1 116.7(5) . . ?
C43 O5 Mo2 116.6(5) . . ?
C43 O6 Mo1 116.9(5) . . ?
C64 O7 Mo2 115.6(5) . . ?
C64 O8 Mo1 116.4(5) . . ?
C85 O9 Mo1 117.9(8) . . ?
C88 O9 Mo1 123.7(9) . . ?
C88 O9 C85 99.0(11) . . ?
O1 C1 O2 122.1(7) . . ?
O1 C1 C2 121.3(7) . . ?
O2 C1 C2 116.5(7) . . ?
C1 C2 C3 114.9(7) . . ?
C2 C3 P1 110.0(6) . . ?
C5 C4 P1 119.1(7) . . ?
C9 C4 P1 122.3(7) . . ?
C9 C4 C5 118.6(8) . . ?
C6 C5 C4 121.1(8) . . ?
C5 C6 C7 119.7(9) . . ?
C8 C7 C6 119.1(9) . . ?
C7 C8 C9 121.1(9) . . ?
C8 C9 C4 120.4(9) . . ?
C11 C10 P1 117.4(8) . . ?
C11 C10 C15 120.3(9) . . ?
C15 C10 P1 122.4(7) . . ?
C10 C11 C12 118.9(11) . . ?
C13 C12 C11 121.0(11) . . ?
C14 C13 C12 121.4(11) . . ?
C13 C14 C15 118.8(13) . . ?
C10 C15 C14 119.6(11) . . ?
C17 C16 Au1 124.3(7) . . ?
C21 C16 Au1 119.8(7) . . ?
C21 C16 C17 115.8(9) . . ?
F1 C17 C16 121.3(9) . . ?
F1 C17 C18 114.9(8) . . ?
C16 C17 C18 123.8(9) . . ?
F2 C18 C17 122.6(9) . . ?
F2 C18 C19 118.9(9) . . ?
C19 C18 C17 118.5(9) . . ?
F3 C19 C18 119.9(10) . . ?
F3 C19 C20 120.3(10) . . ?
C20 C19 C18 119.8(10) . . ?
F4 C20 C19 120.5(10) . . ?
F4 C20 C21 120.5(9) . . ?
C19 C20 C21 118.9(10) . . ?
F5 C21 C20 115.7(9) . . ?
C16 C21 F5 121.1(9) . . ?
C16 C21 C20 123.2(9) . . ?
O3 C22 C23 115.5(8) . . ?
O4 C22 O3 123.3(7) . . ?
O4 C22 C23 121.3(7) . . ?
C22 C23 C24 113.4(8) . . ?
C23 C24 P2 108.7(6) . . ?
C26 C25 P2 121.2(7) . . ?
C30 C25 P2 122.6(8) . . ?
C30 C25 C26 116.1(9) . . ?
C27 C26 C25 125.9(10) . . ?
C26 C27 C28 117.6(11) . . ?
C27 C28 C29 119.0(10) . . ?
C30 C29 C28 120.2(10) . . ?
C29 C30 C25 121.1(11) . . ?
C32 C31 P2 117.8(8) . . ?
C36 C31 P2 122.5(7) . . ?
C36 C31 C32 119.6(9) . . ?
C33 C32 C31 118.8(11) . . ?
C34 C33 C32 121.8(10) . . ?
C33 C34 C35 120.0(11) . . ?
C34 C35 C36 119.8(11) . . ?
C31 C36 C35 119.9(10) . . ?
C38 C37 Au2 122.2(6) . . ?
C42 C37 Au2 124.3(7) . . ?
C42 C37 C38 113.3(8) . . ?
F6 C38 C37 119.4(9) . . ?
F6 C38 C39 116.5(9) . . ?
C39 C38 C37 124.1(9) . . ?
F7 C39 C38 120.4(9) . . ?
F7 C39 C40 120.5(10) . . ?
C38 C39 C40 119.1(10) . . ?
F8 C40 C39 119.3(10) . . ?
F8 C40 C41 121.9(9) . . ?
C41 C40 C39 118.7(10) . . ?
C40 C41 F9 119.5(9) . . ?
C40 C41 C42 120.7(9) . . ?
C42 C41 F9 119.8(9) . . ?
F10 C42 C37 119.6(8) . . ?
F10 C42 C41 116.4(8) . . ?
C37 C42 C41 124.0(9) . . ?
O5 C43 C44 118.6(7) . . ?
O6 C43 O5 122.5(7) . . ?
O6 C43 C44 118.9(7) . . ?
C43 C44 C45 114.6(7) . . ?
C44 C45 P3 112.2(6) . . ?
C47 C46 P3 121.0(8) . . ?
C47 C46 C51 117.0(9) . . ?
C51 C46 P3 122.0(7) . . ?
C46 C47 C48 123.2(10) . . ?
C47 C48 C49 119.7(9) . . ?
C48 C49 C50 119.1(10) . . ?
C51 C50 C49 120.8(12) . . ?
C50 C51 C46 120.0(10) . . ?
C53 C52 P3 120.9(8) . . ?
C53 C52 C57 118.4(11) . . ?
C57 C52 P3 120.8(9) . . ?
C52 C53 C54 123.0(12) . . ?
C55 C54 C53 118.8(13) . . ?
C54 C55 C56 119.6(12) . . ?
C57 C56 C55 119.8(11) . . ?
C56 C57 C52 120.5(12) . . ?
C59 C58 Au3 126.8(8) . . ?
C59 C58 C63 111.7(9) . . ?
C63 C58 Au3 121.4(8) . . ?
F11 C59 C60 115.3(11) . . ?
C58 C59 F11 118.5(9) . . ?
C58 C59 C60 126.2(11) . . ?
F12 C60 C59 120.4(11) . . ?
C61 C60 F12 120.7(10) . . ?
C61 C60 C59 118.8(11) . . ?
F13 C61 C62 120.1(10) . . ?
C60 C61 F13 119.6(11) . . ?
C60 C61 C62 120.3(10) . . ?
F14 C62 C61 121.5(10) . . ?
F14 C62 C63 118.5(11) . . ?
C63 C62 C61 119.9(11) . . ?
F15 C63 C58 117.4(10) . . ?
C62 C63 F15 119.7(10) . . ?
C62 C63 C58 122.9(11) . . ?
O7 C64 C65 119.1(7) . . ?
O8 C64 O7 123.9(7) . . ?
O8 C64 C65 117.0(7) . . ?
C66 C65 C64 113.1(7) . . ?
C65 C66 P4 112.2(6) . . ?
C68 C67 P4 122.2(8) . . ?
C72 C67 P4 119.4(8) . . ?
C72 C67 C68 118.4(9) . . ?
C69 C68 C67 119.5(11) . . ?
C70 C69 C68 120.4(12) . . ?
C69 C70 C71 122.7(11) . . ?
C72 C71 C70 115.7(13) . . ?
C71 C72 C67 123.3(12) . . ?
C74 C73 P4 122.6(6) . . ?
C74 C73 C78 119.5(9) . . ?
C78 C73 P4 117.9(8) . . ?
C73 C74 C75 120.5(9) . . ?
C74 C75 C76 119.4(11) . . ?
C77 C76 C75 119.7(9) . . ?
C76 C77 C78 120.8(9) . . ?
C77 C78 C73 120.1(10) . . ?
C80 C79 Au4 120.7(9) . . ?
C84 C79 Au4 124.4(9) . . ?
C84 C79 C80 114.9(10) . . ?
F16 C80 C79 119.7(10) . . ?
C81 C80 F16 114.5(12) . . ?
C81 C80 C79 125.8(14) . . ?
F17 C81 C80 124.0(16) . . ?
F17 C81 C82 119.7(13) . . ?
C80 C81 C82 116.2(14) . . ?
F18 C82 C81 117.2(17) . . ?
F18 C82 C83 120.5(18) . . ?
C81 C82 C83 122.1(11) . . ?
F19 C83 C82 121.4(13) . . ?
F19 C83 C84 122.9(16) . . ?
C84 C83 C82 115.7(14) . . ?
F20 C84 C83 114.6(12) . . ?
C79 C84 F20 120.2(10) . . ?
C79 C84 C83 125.2(14) . . ?
O9 C85 C86 105.3(13) . . ?
C87 C86 C85 101.3(14) . . ?
C86 C87 C88 105.3(15) . . ?
O9 C88 C87 106.8(12) . . ?
C92 O10 C89 110.1 . . ?
O10 C89 C90 106.3 . . ?
C89 C90 C91 101.8 . . ?
C92 C91 C90 101.7 . . ?
O10 C92 C91 106.3 . . ?
C96 O11 C93 113(2) . . ?
O11 C93 C94 112(2) . . ?
C95 C94 C93 99.9(18) . . ?
C94 C95 C96 110.9(19) . . ?
O11 C96 C95 97(2) . . ?
C100 O12 C97 110.1 . . ?
O12 C97 C98 106.3 . . ?
C97 C98 C99 101.7 . . ?
C100 C99 C98 101.7 . . ?
O12 C100 C99 106.3 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nkca012-1
_database_code_depnum_ccdc_archive 'CCDC 1961135'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5530)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4314(10)
_cell_length_b                   17.3797(13)
_cell_length_c                   17.3723(16)
_cell_angle_alpha                91.633(7)
_cell_angle_beta                 100.343(7)
_cell_angle_gamma                102.881(6)
_cell_volume                     3301.4(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23718
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      1.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8089
_reflns_number_total             12919
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.0931
_refine_ls_restrained_S_all      1.030
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60308(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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 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_
_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
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 . . ?

_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.
;
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'

_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'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk110
_database_code_depnum_ccdc_archive 'CCDC 1961134'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5530)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8365(3)
_cell_length_b                   16.7623(5)
_cell_length_c                   20.7559(6)
_cell_angle_alpha                105.261(2)
_cell_angle_beta                 102.501(2)
_cell_angle_gamma                104.496(2)
_cell_volume                     3356.71(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21438
_cell_measurement_temperature    210
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      1.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10553
_reflns_number_total             13039
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.037
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
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_
_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
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 . . ?

_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.
;
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 ?

_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'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk122
_database_code_depnum_ccdc_archive 'CCDC 1961136'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-07-23
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5530)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu

# start Validation 
_vrf_PLAT342_nk122               
;
PROBLEM:  Low Bond Precision on C-C Bonds 0.02871 Ang. 
RESPONSE: weak diffracting crystal
;

_vrf_PLAT973_nk122               
;
PROBLEM:  Check Calcd Positive Resid. Density on Mo1 1.76 eA-3 
RESPONSE: truncation error
;
# end Validation


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C120 H112 Au8 Cl8 Mo4 O16 P8), 2(C4 H8 O), 4[C4H8O]'
_chemical_formula_sum            'C84 H104 Au4 Cl4 Mo2 O14 P4'
_chemical_formula_weight         2583.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.6562(7)
_cell_length_b                   18.6547(7)
_cell_length_c                   24.8118(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10023.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16917
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      1.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.299
_exptl_absorpt_correction_T_max  0.6459
_exptl_absorpt_correction_T_min  0.2172
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRED & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4992
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31447
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.132
_diffrn_reflns_theta_min         1.658
_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 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
 105 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_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5107
_reflns_number_total             9867
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         2.786
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9867
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.000
_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)+(0.1178P)²+48.7944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C34-C33 \\sim C33-C32 \\sim C32-C31
 with sigma of 0.02
 O5-C34 \\sim O5-C31
 with sigma of 0.02
 O5-C33 \\sim O5-C32
 with sigma of 0.04
 C33-C31 \\sim C34-C32
 with sigma of 0.04
3. Rigid bond restraints
 C21, C22, C23, C24, C19, C20
 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 C31 \\sim C32 \\sim C33 \\sim C34: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C19 \\sim C20: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O5, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C15, C10, C11, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Free rotating group:
 O5(C31,C32,C33,C34)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C17(H17A,H17B), C18(H18A,H18B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
6.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), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au1 Au 0.19563(3) 0.65553(4) 0.58774(3) 0.0564(2) Uani 1 1 d . . . . .
Au2 Au 0.44035(3) 0.47680(4) 0.21394(2) 0.0499(2) Uani 1 1 d . . . . .
Mo1 Mo 0.51761(6) 0.55159(7) 0.49295(5) 0.0383(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1094(2) 0.6029(3) 0.5522(2) 0.0812(15) Uani 1 1 d . . . . .
Cl2 Cl 0.4883(2) 0.3821(2) 0.17178(17) 0.0569(10) Uani 1 1 d . . . . .
P1 P 0.2814(2) 0.7032(2) 0.62187(19) 0.0523(11) Uani 1 1 d . . . . .
P2 P 0.3926(2) 0.5703(3) 0.25178(16) 0.0494(11) Uani 1 1 d . . . . .
O1 O 0.4436(5) 0.5965(5) 0.5369(4) 0.045(3) Uani 1 1 d . . . . .
O2 O 0.4069(4) 0.4882(5) 0.5535(4) 0.036(2) Uani 1 1 d . . . . .
O3 O 0.4660(5) 0.5640(5) 0.4213(4) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.4265(5) 0.4551(6) 0.4368(4) 0.049(3) Uani 1 1 d . . . . .
C1 C 0.4043(6) 0.5559(8) 0.5570(6) 0.035(3) Uani 1 1 d . . . . .
C2 C 0.3516(8) 0.5874(9) 0.5895(6) 0.056(4) Uani 1 1 d . . . . .
H2A H 0.311975 0.570102 0.574507 0.067 Uiso 1 1 calc R . . . .
H2B H 0.354623 0.570208 0.627172 0.067 Uiso 1 1 calc R . . . .
C3 C 0.3518(8) 0.6650(8) 0.5893(6) 0.048(4) Uani 1 1 d . . . . .
H3A H 0.354262 0.682269 0.551632 0.058 Uiso 1 1 calc R . . . .
H3B H 0.388910 0.682422 0.608616 0.058 Uiso 1 1 calc R . . . .
C4 C 0.2891(8) 0.6922(10) 0.6942(7) 0.056(4) Uani 1 1 d . . . . .
C5 C 0.3452(9) 0.6856(9) 0.7204(8) 0.065(5) Uani 1 1 d . . . . .
H5 H 0.381990 0.688274 0.699666 0.078 Uiso 1 1 calc R . . . .
C6 C 0.3499(11) 0.6759(12) 0.7724(9) 0.084(7) Uani 1 1 d . . . . .
H6 H 0.389012 0.675310 0.789808 0.101 Uiso 1 1 calc R . . . .
C7 C 0.2929(11) 0.6659(13) 0.8028(9) 0.088(7) Uani 1 1 d . . . . .
H7 H 0.295134 0.653701 0.839918 0.105 Uiso 1 1 calc R . . . .
C8 C 0.2386(10) 0.6733(12) 0.7800(9) 0.079(6) Uani 1 1 d . . . . .
H8 H 0.201273 0.671210 0.799989 0.095 Uiso 1 1 calc R . . . .
C9 C 0.2394(12) 0.6848(16) 0.7233(10) 0.102(8) Uani 1 1 d . . . . .
H9 H 0.200728 0.687306 0.705298 0.123 Uiso 1 1 calc R . . . .
C10 C 0.2880(8) 0.7975(9) 0.6129(9) 0.063(5) Uani 1 1 d . U . . .
C11 C 0.2332(10) 0.8376(10) 0.6093(10) 0.076(6) Uani 1 1 d . U . . .
H11 H 0.194616 0.813542 0.611765 0.092 Uiso 1 1 calc R . . . .
C12 C 0.2340(10) 0.9088(10) 0.6024(11) 0.090(7) Uani 1 1 d . U . . .
H12 H 0.196013 0.934226 0.601469 0.108 Uiso 1 1 calc R . . . .
C13 C 0.2889(12) 0.9461(15) 0.5966(15) 0.132(12) Uani 1 1 d . U . . .
H13 H 0.289860 0.996803 0.592911 0.158 Uiso 1 1 calc R . . . .
C14 C 0.3408(11) 0.9063(11) 0.5966(10) 0.084(6) Uani 1 1 d . U . . .
H14 H 0.378634 0.929881 0.588997 0.101 Uiso 1 1 calc R . . . .
C15 C 0.3428(9) 0.8339(10) 0.6069(9) 0.071(5) Uani 1 1 d . U . . .
H15 H 0.381214 0.809612 0.609859 0.085 Uiso 1 1 calc R . . . .
C16 C 0.4315(7) 0.5107(7) 0.4094(5) 0.037(3) Uani 1 1 d . . . . .
C17 C 0.3978(7) 0.5137(9) 0.3557(6) 0.046(4) Uani 1 1 d . . . . .
H17A H 0.352784 0.512650 0.362644 0.055 Uiso 1 1 calc R . . . .
H17B H 0.408396 0.470378 0.334685 0.055 Uiso 1 1 calc R . . . .
C18 C 0.4127(8) 0.5795(9) 0.3221(6) 0.053(4) Uani 1 1 d . . . . .
H18A H 0.457421 0.589590 0.324912 0.064 Uiso 1 1 calc R . . . .
H18B H 0.390252 0.621159 0.337170 0.064 Uiso 1 1 calc R . . . .
C19 C 0.3068(8) 0.5675(9) 0.2508(7) 0.056(4) Uani 1 1 d . U . . .
C20 C 0.2761(8) 0.6277(10) 0.2632(8) 0.060(4) Uani 1 1 d . U . . .
H20 H 0.298271 0.669456 0.273423 0.072 Uiso 1 1 calc R . . . .
C21 C 0.2115(10) 0.6291(13) 0.2611(11) 0.090(6) Uani 1 1 d . U . . .
H21 H 0.188360 0.670960 0.269454 0.108 Uiso 1 1 calc R . . . .
C22 C 0.1832(9) 0.5645(12) 0.2457(10) 0.087(6) Uani 1 1 d . U . . .
H22 H 0.139388 0.562574 0.244508 0.105 Uiso 1 1 calc R . . . .
C23 C 0.2144(11) 0.5064(15) 0.2328(12) 0.101(7) Uani 1 1 d . U . . .
H23 H 0.192864 0.464057 0.222887 0.121 Uiso 1 1 calc R . . . .
C24 C 0.2777(9) 0.5064(12) 0.2335(8) 0.071(5) Uani 1 1 d . U . . .
H24 H 0.300588 0.465582 0.222333 0.086 Uiso 1 1 calc R . . . .
C25 C 0.4134(8) 0.6554(10) 0.2207(7) 0.055(4) Uani 1 1 d . . . . .
C26 C 0.4234(8) 0.6555(9) 0.1641(7) 0.056(4) Uani 1 1 d . . . . .
H26 H 0.419285 0.612335 0.144130 0.067 Uiso 1 1 calc R . . . .
C27 C 0.4388(9) 0.7178(11) 0.1383(8) 0.069(6) Uani 1 1 d . . . . .
H27 H 0.449014 0.716093 0.101113 0.083 Uiso 1 1 calc R . . . .
C28 C 0.4401(8) 0.7825(14) 0.1644(10) 0.083(7) Uani 1 1 d . . . . .
H28 H 0.448396 0.825674 0.145383 0.099 Uiso 1 1 calc R . . . .
C29 C 0.4284(10) 0.7829(11) 0.2208(9) 0.075(6) Uani 1 1 d . . . . .
H29 H 0.428882 0.826872 0.240081 0.090 Uiso 1 1 calc R . . . .
C30 C 0.4159(9) 0.7161(10) 0.2489(9) 0.067(5) Uani 1 1 d . . . . .
H30 H 0.409643 0.715762 0.286808 0.080 Uiso 1 1 calc R . . . .
O5 O 0.0591(6) 0.8156(6) 0.5019(5) 0.075(3) Uani 1 1 d D U . . .
C31 C 0.1243(6) 0.8247(11) 0.4942(8) 0.148(9) Uani 1 1 d DG U . . .
H31A H 0.146688 0.817849 0.528584 0.178 Uiso 1 1 calc R . . . .
H31B H 0.133432 0.873329 0.480318 0.178 Uiso 1 1 calc R . . . .
C32 C 0.1439(8) 0.7677(15) 0.4530(10) 0.188(11) Uani 1 1 d DG U . . .
H32A H 0.154829 0.722004 0.470933 0.225 Uiso 1 1 calc R . . . .
H32B H 0.179224 0.784216 0.431014 0.225 Uiso 1 1 calc R . . . .
C33 C 0.0852(12) 0.7599(13) 0.4189(6) 0.167(10) Uani 1 1 d DG U . . .
H33A H 0.082620 0.797803 0.391022 0.201 Uiso 1 1 calc R . . . .
H33B H 0.083109 0.712349 0.401350 0.201 Uiso 1 1 calc R . . . .
C34 C 0.0344(7) 0.7686(9) 0.4614(7) 0.118(7) Uani 1 1 d DG U . . .
H34A H -0.003115 0.789685 0.445030 0.141 Uiso 1 1 calc R . . . .
H34B H 0.023626 0.721598 0.477242 0.141 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au1 Cl1 2.287(5) . ?
Au1 P1 2.227(5) . ?
Au2 Au2 3.1427(12) 3_655 ?
Au2 Cl2 2.301(4) . ?
Au2 P2 2.234(5) . ?
Mo1 Mo1 2.100(3) 5_666 ?
Mo1 O1 2.113(11) . ?
Mo1 O2 2.133(10) 5_666 ?
Mo1 O3 2.113(9) . ?
Mo1 O4 2.127(10) 5_666 ?
P1 C3 1.867(17) . ?
P1 C4 1.814(19) . ?
P1 C10 1.778(18) . ?
P2 C18 1.806(15) . ?
P2 C19 1.859(18) . ?
P2 C25 1.821(19) . ?
O1 C1 1.243(17) . ?
O2 C1 1.268(16) . ?
O3 C16 1.279(17) . ?
O4 C16 1.245(17) . ?
C1 C2 1.52(2) . ?
C2 C3 1.45(2) . ?
C4 C5 1.38(2) . ?
C4 C9 1.30(3) . ?
C5 C6 1.31(3) . ?
C6 C7 1.46(3) . ?
C7 C8 1.31(3) . ?
C8 C9 1.42(3) . ?
C10 C11 1.40(2) . ?
C10 C15 1.38(2) . ?
C11 C12 1.34(2) . ?
C12 C13 1.39(3) . ?
C13 C14 1.35(3) . ?
C14 C15 1.37(3) . ?
C16 C17 1.518(19) . ?
C17 C18 1.52(2) . ?
C19 C20 1.34(2) . ?
C19 C24 1.37(3) . ?
C20 C21 1.40(3) . ?
C21 C22 1.41(3) . ?
C22 C23 1.32(3) . ?
C23 C24 1.37(3) . ?
C25 C26 1.42(2) . ?
C25 C30 1.33(3) . ?
C26 C27 1.37(2) . ?
C27 C28 1.37(3) . ?
C28 C29 1.42(3) . ?
C29 C30 1.45(3) . ?
O5 C31 1.4366 . ?
O5 C34 1.4368 . ?
C31 C32 1.5326 . ?
C32 C33 1.5342 . ?
C33 C34 1.5311 . ?

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
P1 Au1 Cl1 178.00(17) . . ?
Cl2 Au2 Au2 83.55(11) . 3_655 ?
P2 Au2 Au2 98.11(11) . 3_655 ?
P2 Au2 Cl2 177.81(15) . . ?
Mo1 Mo1 O1 90.1(3) 5_666 . ?
Mo1 Mo1 O2 92.9(3) 5_666 5_666 ?
Mo1 Mo1 O3 92.8(3) 5_666 . ?
Mo1 Mo1 O4 90.9(3) 5_666 5_666 ?
O1 Mo1 O2 176.8(4) . 5_666 ?
O1 Mo1 O4 91.8(4) . 5_666 ?
O3 Mo1 O1 89.4(4) . . ?
O3 Mo1 O2 89.4(4) . 5_666 ?
O3 Mo1 O4 176.1(4) . 5_666 ?
O4 Mo1 O2 89.2(4) 5_666 5_666 ?
C3 P1 Au1 111.4(6) . . ?
C4 P1 Au1 114.0(6) . . ?
C4 P1 C3 108.0(8) . . ?
C10 P1 Au1 114.4(7) . . ?
C10 P1 C3 104.9(8) . . ?
C10 P1 C4 103.3(9) . . ?
C18 P2 Au2 111.6(5) . . ?
C18 P2 C19 104.8(8) . . ?
C18 P2 C25 105.5(8) . . ?
C19 P2 Au2 115.8(6) . . ?
C25 P2 Au2 112.8(6) . . ?
C25 P2 C19 105.4(7) . . ?
C1 O1 Mo1 118.9(9) . . ?
C1 O2 Mo1 114.7(8) . 5_666 ?
C16 O3 Mo1 114.8(8) . . ?
C16 O4 Mo1 116.6(10) . 5_666 ?
O1 C1 O2 123.4(13) . . ?
O1 C1 C2 119.4(14) . . ?
O2 C1 C2 117.1(13) . . ?
C3 C2 C1 112.6(15) . . ?
C2 C3 P1 112.2(12) . . ?
C5 C4 P1 123.8(15) . . ?
C9 C4 P1 119.0(17) . . ?
C9 C4 C5 117(2) . . ?
C6 C5 C4 123(2) . . ?
C5 C6 C7 117(2) . . ?
C8 C7 C6 121(2) . . ?
C7 C8 C9 116(2) . . ?
C4 C9 C8 125(2) . . ?
C11 C10 P1 117.8(14) . . ?
C15 C10 P1 124.8(14) . . ?
C15 C10 C11 117.3(17) . . ?
C12 C11 C10 122(2) . . ?
C11 C12 C13 122(2) . . ?
C14 C13 C12 116(2) . . ?
C13 C14 C15 125(2) . . ?
C14 C15 C10 118(2) . . ?
O3 C16 C17 117.1(13) . . ?
O4 C16 O3 124.9(13) . . ?
O4 C16 C17 117.9(13) . . ?
C16 C17 C18 114.2(13) . . ?
C17 C18 P2 113.8(12) . . ?
C20 C19 P2 118.0(14) . . ?
C20 C19 C24 122.6(18) . . ?
C24 C19 P2 119.2(14) . . ?
C19 C20 C21 120.2(19) . . ?
C20 C21 C22 115(2) . . ?
C23 C22 C21 123(2) . . ?
C22 C23 C24 121(2) . . ?
C19 C24 C23 118(2) . . ?
C26 C25 P2 117.2(14) . . ?
C30 C25 P2 121.9(14) . . ?
C30 C25 C26 120.7(18) . . ?
C27 C26 C25 120.1(18) . . ?
C26 C27 C28 122.2(19) . . ?
C27 C28 C29 117.7(19) . . ?
C28 C29 C30 120(2) . . ?
C25 C30 C29 119(2) . . ?
C31 O5 C34 110.1 . . ?
O5 C31 C32 106.2 . . ?
C31 C32 C33 101.8 . . ?
C34 C33 C32 101.8 . . ?
O5 C34 C33 106.3 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 620 electrons were 
found in a volume of 3816Å^3 in 1 void. 
This is consistent with the presence of 
4[C4H8O] per formula unit 
which account for 640.0 electrons.
;
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 -0.645 -0.906 -0.388 3816.3 619.6 '2 thf'

_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'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_nk108
_database_code_depnum_ccdc_archive 'CCDC 1961133'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-07-20
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8868(5)
_cell_length_b                   16.6804(9)
_cell_length_c                   20.7303(11)
_cell_angle_alpha                105.130(4)
_cell_angle_beta                 102.169(4)
_cell_angle_gamma                104.645(4)
_cell_volume                     3358.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22639
_cell_measurement_temperature    210
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      1.97
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.759
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_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_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9237
_reflns_number_total             13020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.015
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
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_
_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
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 . . ?

_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.
;
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'

_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'
