#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:48:56 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254867 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126679
loop_
_publ_author_name
'Ohki, Yasuhiro'
'Ishihara, Kodai'
'Yaoi, Moeko'
'Tada, Mizuki'
'Sameera, W. M. C.'
'Cramer, Roger E.'
_publ_section_title
;
 A dinuclear Mo₂H₈ complex supported by bulky
 C₅H₂tBu₃ ligands.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8035
_journal_page_last               8038
_journal_paper_doi               10.1039/d0cc03274c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C47 H78 K Mo2 O8'
_chemical_formula_weight         1002.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                99.992(4)
_cell_angle_beta                 105.254(4)
_cell_angle_gamma                94.410(4)
_cell_formula_units_Z            2
_cell_length_a                   10.038(2)
_cell_length_b                   13.927(3)
_cell_length_c                   18.546(4)
_cell_measurement_reflns_used    6102
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.20
_cell_volume                     2442.9(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77076
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.639
_diffrn_reflns_theta_min         3.155
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.577
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0820P)²+5.4440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9003
_reflns_number_total             11268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03274c2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7126676--7126680.cif.'
_cod_database_code               7126679
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.882
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.09645(3) 0.71285(2) 0.27897(2) 0.02780(11) Uani 1 1 d . . . . .
Mo2 Mo 0.90669(3) 0.73000(2) 0.15196(2) 0.02576(10) Uani 1 1 d . . . . .
K1 K 0.57503(11) 0.24027(7) 0.27927(6) 0.0386(2) Uani 1 1 d . . . . .
O1 O 0.6887(4) 0.4353(2) 0.32459(19) 0.0417(7) Uani 1 1 d . . . . .
O2 O 0.4141(4) 0.3856(2) 0.23212(19) 0.0415(7) Uani 1 1 d . . . . .
O3 O 0.3195(5) 0.1855(3) 0.1672(2) 0.0593(11) Uani 1 1 d . . . . .
O4 O 0.4559(5) 0.0455(3) 0.2406(2) 0.0610(11) Uani 1 1 d . . . . .
O5 O 0.7351(5) 0.0963(3) 0.3302(2) 0.0569(10) Uani 1 1 d . . . . .
O6 O 0.8228(4) 0.2968(3) 0.3998(2) 0.0454(8) Uani 1 1 d . . . . .
O7 O 0.7280(5) 0.2289(4) 0.1803(3) 0.0716(13) Uani 1 1 d . . . . .
O8A O 0.465(3) 0.2386(16) 0.3976(18) 0.104(7) Uani 0.61(4) 1 d . . P A 1
O8B O 0.405(3) 0.2346(18) 0.3680(15) 0.064(6) Uani 0.39(4) 1 d . . P A 2
C1 C 1.1130(4) 0.8166(3) 0.2075(2) 0.0288(8) Uani 1 1 d . . . . .
C2 C 1.2408(4) 0.7698(3) 0.2143(2) 0.0303(8) Uani 1 1 d . . . . .
C3 C 1.3211(4) 0.7889(3) 0.2911(3) 0.0324(9) Uani 1 1 d . . . . .
C4 C 1.2540(4) 0.8536(3) 0.3343(2) 0.0316(8) Uani 1 1 d . . . . .
C5 C 1.1311(4) 0.8748(3) 0.2830(2) 0.0298(8) Uani 1 1 d . . . . .
C6 C 1.2833(5) 0.7134(4) 0.1496(3) 0.0399(10) Uani 1 1 d . . . . .
H6A H 1.210617 0.709838 0.101743 0.048 Uiso 1 1 calc R U . . .
H6B H 1.370779 0.746666 0.146588 0.048 Uiso 1 1 calc R U . . .
H6C H 1.296407 0.646817 0.157982 0.048 Uiso 1 1 calc R U . . .
C7 C 1.4573(5) 0.7537(4) 0.3233(3) 0.0454(11) Uani 1 1 d . . . . .
H7A H 1.489076 0.778371 0.378589 0.054 Uiso 1 1 calc R U . . .
H7B H 1.445444 0.681618 0.312574 0.054 Uiso 1 1 calc R U . . .
H7C H 1.526461 0.777953 0.299815 0.054 Uiso 1 1 calc R U . . .
C8 C 1.3106(6) 0.8959(4) 0.4178(3) 0.0462(11) Uani 1 1 d . . . . .
H8A H 1.246107 0.938113 0.434489 0.055 Uiso 1 1 calc R U . . .
H8B H 1.321437 0.842490 0.446176 0.055 Uiso 1 1 calc R U . . .
H8C H 1.401350 0.934919 0.427553 0.055 Uiso 1 1 calc R U . . .
C9 C 1.0455(5) 0.9526(3) 0.3039(3) 0.0373(9) Uani 1 1 d . . . . .
H9A H 0.966803 0.953453 0.259690 0.045 Uiso 1 1 calc R U . . .
H9B H 1.010391 0.938462 0.346041 0.045 Uiso 1 1 calc R U . . .
H9C H 1.103059 1.016798 0.319732 0.045 Uiso 1 1 calc R U . . .
C10 C 1.0682(5) 0.6730(3) 0.3884(3) 0.0366(9) Uani 1 1 d . . . . .
H10 H 1.121035 0.707894 0.441219 0.044 Uiso 1 1 calc R U . . .
C11 C 0.9406(4) 0.6970(3) 0.3447(2) 0.0319(8) Uani 1 1 d . . . . .
C12 C 0.8936(4) 0.6254(3) 0.2746(2) 0.0323(9) Uani 1 1 d . . . . .
C13 C 0.9950(5) 0.5575(3) 0.2791(3) 0.0368(9) Uani 1 1 d . . . . .
C14 C 1.1026(5) 0.5876(4) 0.3479(3) 0.0386(10) Uani 1 1 d . . . . .
C15 C 0.8593(5) 0.7756(4) 0.3693(3) 0.0429(11) Uani 1 1 d . . . . .
H15A H 0.775609 0.775807 0.327690 0.051 Uiso 1 1 calc R U . . .
H15B H 0.832100 0.762962 0.414144 0.051 Uiso 1 1 calc R U . . .
H15C H 0.916749 0.839707 0.382180 0.051 Uiso 1 1 calc R U . . .
C16 C 0.7856(5) 0.6323(3) 0.2059(3) 0.0349(9) Uani 1 1 d . . . . .
H16A H 0.755(6) 0.564(5) 0.170(3) 0.056(16) Uiso 1 1 d . . . . .
H16B H 0.713(6) 0.666(4) 0.225(3) 0.050(15) Uiso 1 1 d . . . . .
C17 C 0.9827(6) 0.4654(4) 0.2212(3) 0.0491(12) Uani 1 1 d . . . . .
H17A H 0.898898 0.461445 0.178667 0.059 Uiso 1 1 calc R U . . .
H17B H 1.064888 0.466321 0.202080 0.059 Uiso 1 1 calc R U . . .
H17C H 0.976156 0.408169 0.244824 0.059 Uiso 1 1 calc R U . . .
C18 C 1.2228(6) 0.5343(4) 0.3764(3) 0.0536(13) Uani 1 1 d . . . . .
H18A H 1.222955 0.477444 0.337011 0.064 Uiso 1 1 calc R U . . .
H18B H 1.309861 0.578592 0.388382 0.064 Uiso 1 1 calc R U . . .
H18C H 1.214646 0.511901 0.422471 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9232(5) 0.7083(3) 0.0353(2) 0.0351(9) Uani 1 1 d . . . . .
H19 H 1.009369 0.696063 0.019575 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8754(5) 0.8016(3) 0.0496(2) 0.0346(9) Uani 1 1 d . . . . .
C21 C 0.7380(5) 0.7837(3) 0.0549(2) 0.0336(9) Uani 1 1 d . . . . .
C22 C 0.7009(4) 0.6831(3) 0.0479(2) 0.0321(8) Uani 1 1 d . . . . .
C23 C 0.8165(4) 0.6337(3) 0.0369(2) 0.0324(9) Uani 1 1 d . . . . .
C24 C 0.9488(6) 0.8999(4) 0.0499(3) 0.0475(12) Uani 1 1 d . . . . .
H24A H 1.042880 0.892347 0.045578 0.057 Uiso 1 1 calc R U . . .
H24B H 0.896749 0.926072 0.006575 0.057 Uiso 1 1 calc R U . . .
H24C H 0.954763 0.945434 0.097578 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6439(6) 0.8610(4) 0.0628(3) 0.0477(12) Uani 1 1 d . . . . .
H25A H 0.694283 0.925678 0.066718 0.057 Uiso 1 1 calc R U . . .
H25B H 0.562423 0.847560 0.017927 0.057 Uiso 1 1 calc R U . . .
H25C H 0.613615 0.860198 0.108769 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5642(5) 0.6337(4) 0.0473(3) 0.0427(11) Uani 1 1 d . . . . .
H26A H 0.567294 0.562651 0.041679 0.051 Uiso 1 1 calc R U . . .
H26B H 0.543614 0.659083 0.095364 0.051 Uiso 1 1 calc R U . . .
H26C H 0.491385 0.646580 0.004556 0.051 Uiso 1 1 calc R U . . .
C27 C 0.8148(6) 0.5251(3) 0.0166(3) 0.0446(11) Uani 1 1 d . . . . .
H27A H 0.906791 0.510383 0.012482 0.054 Uiso 1 1 calc R U . . .
H27B H 0.791571 0.494486 0.056215 0.054 Uiso 1 1 calc R U . . .
H27C H 0.744932 0.498954 -0.032435 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5937(5) 0.5066(3) 0.3127(3) 0.0452(11) Uani 1 1 d . . . . .
H28A H 0.645583 0.571812 0.317340 0.054 Uiso 1 1 calc R U . . .
H28B H 0.542257 0.512067 0.351787 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4953(6) 0.4753(4) 0.2360(3) 0.0470(12) Uani 1 1 d . . . . .
H29A H 0.433791 0.526439 0.225207 0.056 Uiso 1 1 calc R U . . .
H29B H 0.547204 0.466285 0.197210 0.056 Uiso 1 1 calc R U . . .
C30 C 0.3135(6) 0.3531(4) 0.1604(3) 0.0487(12) Uani 1 1 d . . . . .
H30A H 0.360142 0.342295 0.119288 0.058 Uiso 1 1 calc R U . . .
H30B H 0.250157 0.403293 0.150257 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2332(7) 0.2595(5) 0.1621(3) 0.0635(17) Uani 1 1 d . . . . .
H31A H 0.194865 0.269044 0.206481 0.076 Uiso 1 1 calc R U . . .
H31B H 0.154312 0.239923 0.115170 0.076 Uiso 1 1 calc R U . . .
C32 C 0.2495(9) 0.0953(5) 0.1717(4) 0.085(3) Uani 1 1 d . . . . .
H32A H 0.166470 0.074567 0.127100 0.102 Uiso 1 1 calc R U . . .
H32B H 0.217991 0.104057 0.218438 0.102 Uiso 1 1 calc R U . . .
C33 C 0.3415(11) 0.0202(5) 0.1733(4) 0.096(3) Uani 1 1 d . . . . .
H33A H 0.289642 -0.043720 0.172063 0.115 Uiso 1 1 calc R U . . .
H33B H 0.376501 0.013571 0.127727 0.115 Uiso 1 1 calc R U . . .
C34 C 0.5548(9) -0.0231(4) 0.2479(5) 0.079(2) Uani 1 1 d . . . . .
H34A H 0.603858 -0.023103 0.208022 0.094 Uiso 1 1 calc R U . . .
H34B H 0.506444 -0.090127 0.241002 0.094 Uiso 1 1 calc R U . . .
C35 C 0.6560(8) 0.0045(4) 0.3239(5) 0.0693(19) Uani 1 1 d . . . . .
H35A H 0.606328 0.009676 0.363761 0.083 Uiso 1 1 calc R U . . .
H35B H 0.718707 -0.046602 0.331463 0.083 Uiso 1 1 calc R U . . .
C36 C 0.8349(7) 0.1297(5) 0.4020(4) 0.0582(15) Uani 1 1 d . . . . .
H36A H 0.899825 0.080272 0.411684 0.070 Uiso 1 1 calc R U . . .
H36B H 0.787422 0.137879 0.442793 0.070 Uiso 1 1 calc R U . . .
C37 C 0.9132(6) 0.2238(5) 0.4035(4) 0.0576(14) Uani 1 1 d . . . . .
H37A H 0.990895 0.242495 0.450989 0.069 Uiso 1 1 calc R U . . .
H37B H 0.952864 0.217619 0.359579 0.069 Uiso 1 1 calc R U . . .
C38 C 0.8925(6) 0.3899(4) 0.4004(4) 0.0562(14) Uani 1 1 d . . . . .
H38A H 0.932522 0.384954 0.356728 0.067 Uiso 1 1 calc R U . . .
H38B H 0.969581 0.410947 0.448054 0.067 Uiso 1 1 calc R U . . .
C39 C 0.7924(6) 0.4635(4) 0.3954(3) 0.0510(13) Uani 1 1 d . . . . .
H39A H 0.748993 0.466434 0.437804 0.061 Uiso 1 1 calc R U . . .
H39B H 0.841606 0.529398 0.399474 0.061 Uiso 1 1 calc R U . . .
C40 C 0.8177(11) 0.1628(6) 0.1637(5) 0.091(3) Uani 1 1 d . . . . .
H40A H 0.792394 0.098333 0.175498 0.109 Uiso 1 1 calc R U . . .
H40B H 0.915179 0.188028 0.193344 0.109 Uiso 1 1 calc R U . . .
C41 C 0.7999(13) 0.1537(6) 0.0800(5) 0.104(3) Uani 1 1 d . . . . .
H41A H 0.888262 0.142414 0.067664 0.125 Uiso 1 1 calc R U . . .
H41B H 0.727185 0.098708 0.050141 0.125 Uiso 1 1 calc R U . . .
C42 C 0.7586(9) 0.2466(7) 0.0637(4) 0.086(2) Uani 1 1 d . . . . .
H42A H 0.699877 0.238679 0.010512 0.103 Uiso 1 1 calc R U . . .
H42B H 0.840820 0.295598 0.072236 0.103 Uiso 1 1 calc R U . . .
C43 C 0.6790(8) 0.2758(6) 0.1184(4) 0.0731(19) Uani 1 1 d . . . . .
H43A H 0.693958 0.348056 0.136137 0.088 Uiso 1 1 calc R U . . .
H43B H 0.578199 0.254694 0.094297 0.088 Uiso 1 1 calc R U . . .
C44A C 0.438(3) 0.3220(19) 0.4387(16) 0.094(8) Uani 0.61(4) 1 d . . P A 1
H44A H 0.420209 0.372364 0.406823 0.113 Uiso 0.61(4) 1 calc R U P A 1
H44B H 0.518609 0.348889 0.483513 0.113 Uiso 0.61(4) 1 calc R U P A 1
C45A C 0.321(4) 0.299(2) 0.463(2) 0.111(11) Uani 0.61(4) 1 d . . P A 1
H45A H 0.237454 0.318590 0.429308 0.133 Uiso 0.61(4) 1 calc R U P A 1
H45B H 0.334182 0.334198 0.515706 0.133 Uiso 0.61(4) 1 calc R U P A 1
C46A C 0.303(2) 0.1818(13) 0.4574(9) 0.048(4) Uani 0.61(4) 1 d . . P A 1
H46A H 0.338587 0.164094 0.507843 0.058 Uiso 0.61(4) 1 calc R U P A 1
H46B H 0.205886 0.151203 0.433325 0.058 Uiso 0.61(4) 1 calc R U P A 1
C47A C 0.3944(19) 0.1566(17) 0.4074(12) 0.057(4) Uani 0.61(4) 1 d . . P A 1
H47A H 0.461773 0.114375 0.430192 0.068 Uiso 0.61(4) 1 calc R U P A 1
H47B H 0.336779 0.118938 0.357061 0.068 Uiso 0.61(4) 1 calc R U P A 1
C44B C 0.380(9) 0.318(3) 0.413(4) 0.15(3) Uani 0.39(4) 1 d . . P A 2
H44C H 0.312137 0.352122 0.379994 0.184 Uiso 0.39(4) 1 calc R U P A 2
H44D H 0.467582 0.364016 0.434843 0.184 Uiso 0.39(4) 1 calc R U P A 2
C45B C 0.323(3) 0.294(3) 0.4766(15) 0.045(6) Uani 0.39(4) 1 d . . P A 2
H45C H 0.395058 0.303968 0.526252 0.053 Uiso 0.39(4) 1 calc R U P A 2
H45D H 0.242261 0.328262 0.482024 0.053 Uiso 0.39(4) 1 calc R U P A 2
C46B C 0.289(5) 0.203(3) 0.442(3) 0.099(14) Uani 0.39(4) 1 d . . P A 2
H46C H 0.187436 0.192643 0.417306 0.118 Uiso 0.39(4) 1 calc R U P A 2
H46D H 0.305848 0.162262 0.481997 0.118 Uiso 0.39(4) 1 calc R U P A 2
C47B C 0.350(6) 0.167(3) 0.391(3) 0.111(16) Uani 0.39(4) 1 d . . P A 2
H47C H 0.421888 0.127927 0.413754 0.133 Uiso 0.39(4) 1 calc R U P A 2
H47D H 0.280468 0.123505 0.347670 0.133 Uiso 0.39(4) 1 calc R U P A 2
H2 H 0.828(5) 0.819(4) 0.187(3) 0.040(13) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
C1 Mo1 C5 38.45(15) . . ?
C1 Mo1 C11 128.08(16) . . ?
C5 Mo1 C11 104.15(15) . . ?
C1 Mo1 C12 123.90(15) . . ?
C5 Mo1 C12 125.95(16) . . ?
C11 Mo1 C12 37.14(16) . . ?
C1 Mo1 C10 152.20(16) . . ?
C5 Mo1 C10 114.38(16) . . ?
C11 Mo1 C10 36.70(16) . . ?
C12 Mo1 C10 61.26(16) . . ?
C1 Mo1 C2 38.53(15) . . ?
C5 Mo1 C2 61.18(15) . . ?
C11 Mo1 C2 165.05(15) . . ?
C12 Mo1 C2 148.35(15) . . ?
C10 Mo1 C2 149.06(16) . . ?
C1 Mo1 C4 63.29(15) . . ?
C5 Mo1 C4 36.56(15) . . ?
C11 Mo1 C4 110.91(15) . . ?
C12 Mo1 C4 147.11(16) . . ?
C10 Mo1 C4 97.70(16) . . ?
C2 Mo1 C4 59.68(15) . . ?
C1 Mo1 C13 143.61(16) . . ?
C5 Mo1 C13 162.30(16) . . ?
C11 Mo1 C13 60.24(16) . . ?
C12 Mo1 C13 36.53(16) . . ?
C10 Mo1 C13 59.08(17) . . ?
C2 Mo1 C13 133.66(16) . . ?
C4 Mo1 C13 152.66(16) . . ?
C1 Mo1 C14 171.07(16) . . ?
C5 Mo1 C14 146.99(16) . . ?
C11 Mo1 C14 60.64(16) . . ?
C12 Mo1 C14 60.99(16) . . ?
C10 Mo1 C14 35.62(17) . . ?
C2 Mo1 C14 133.12(16) . . ?
C4 Mo1 C14 117.38(16) . . ?
C13 Mo1 C14 35.30(17) . . ?
C1 Mo1 C3 62.87(15) . . ?
C5 Mo1 C3 60.42(15) . . ?
C11 Mo1 C3 142.18(16) . . ?
C12 Mo1 C3 172.86(15) . . ?
C10 Mo1 C3 114.16(16) . . ?
C2 Mo1 C3 35.26(15) . . ?
C4 Mo1 C3 35.56(15) . . ?
C13 Mo1 C3 136.89(16) . . ?
C14 Mo1 C3 111.99(15) . . ?
C1 Mo1 Mo2 53.14(11) . . ?
C5 Mo1 Mo2 78.47(10) . . ?
C11 Mo1 Mo2 94.27(11) . . ?
C12 Mo1 Mo2 72.30(11) . . ?
C10 Mo1 Mo2 130.13(12) . . ?
C2 Mo1 Mo2 80.43(11) . . ?
C4 Mo1 Mo2 113.30(11) . . ?
C13 Mo1 Mo2 93.66(12) . . ?
C14 Mo1 Mo2 128.65(12) . . ?
C3 Mo1 Mo2 113.66(11) . . ?
C19 Mo2 C1 96.88(16) . . ?
C19 Mo2 C23 38.20(15) . . ?
C1 Mo2 C23 132.13(15) . . ?
C19 Mo2 C20 37.40(17) . . ?
C1 Mo2 C20 92.26(15) . . ?
C23 Mo2 C20 62.39(16) . . ?
C19 Mo2 C16 129.47(17) . . ?
C1 Mo2 C16 126.36(16) . . ?
C23 Mo2 C16 91.62(16) . . ?
C20 Mo2 C16 140.41(16) . . ?
C19 Mo2 C22 60.62(16) . . ?
C1 Mo2 C22 151.67(15) . . ?
C23 Mo2 C22 36.07(15) . . ?
C20 Mo2 C22 59.43(15) . . ?
C16 Mo2 C22 81.79(15) . . ?
C19 Mo2 C21 59.65(16) . . ?
C1 Mo2 C21 121.25(15) . . ?
C23 Mo2 C21 59.29(15) . . ?
C20 Mo2 C21 35.27(16) . . ?
C16 Mo2 C21 106.55(16) . . ?
C22 Mo2 C21 34.00(14) . . ?
C19 Mo2 Mo1 128.66(12) . . ?
C1 Mo2 Mo1 51.17(11) . . ?
C23 Mo2 Mo1 134.26(12) . . ?
C20 Mo2 Mo1 142.80(11) . . ?
C16 Mo2 Mo1 76.77(12) . . ?
C22 Mo2 Mo1 156.41(10) . . ?
C21 Mo2 Mo1 166.41(10) . . ?
C19 Mo2 H2 122.1(17) . . ?
C1 Mo2 H2 91.5(18) . . ?
C23 Mo2 H2 122.9(17) . . ?
C20 Mo2 H2 85.3(17) . . ?
C16 Mo2 H2 85.3(18) . . ?
C22 Mo2 H2 87.5(18) . . ?
C21 Mo2 H2 67.2(17) . . ?
Mo1 Mo2 H2 100.3(17) . . ?
O8B K1 O7 173.8(7) . . ?
O7 K1 O8A 168.3(8) . . ?
O8B K1 O1 100.1(6) . . ?
O7 K1 O1 85.56(14) . . ?
O8A K1 O1 95.3(5) . . ?
O8B K1 O4 76.9(6) . . ?
O7 K1 O4 97.40(15) . . ?
O8A K1 O4 81.6(5) . . ?
O1 K1 O4 176.95(12) . . ?
O8B K1 O3 80.3(7) . . ?
O7 K1 O3 94.92(15) . . ?
O8A K1 O3 94.7(7) . . ?
O1 K1 O3 120.01(12) . . ?
O4 K1 O3 60.57(13) . . ?
O8B K1 O2 81.3(5) . . ?
O7 K1 O2 99.70(13) . . ?
O8A K1 O2 90.8(7) . . ?
O1 K1 O2 60.43(10) . . ?
O4 K1 O2 119.49(13) . . ?
O3 K1 O2 60.44(11) . . ?
O8B K1 O5 97.4(5) . . ?
O7 K1 O5 81.64(13) . . ?
O8A K1 O5 87.8(7) . . ?
O1 K1 O5 119.19(12) . . ?
O4 K1 O5 60.80(14) . . ?
O3 K1 O5 120.18(13) . . ?
O2 K1 O5 178.52(11) . . ?
O8B K1 O6 95.9(7) . . ?
O7 K1 O6 88.93(14) . . ?
O8A K1 O6 81.5(7) . . ?
O1 K1 O6 60.12(10) . . ?
O4 K1 O6 119.07(12) . . ?
O3 K1 O6 176.15(12) . . ?
O2 K1 O6 118.83(10) . . ?
O5 K1 O6 60.45(12) . . ?
O8B K1 C43 157.2(6) . . ?
O7 K1 C43 21.53(15) . . ?
O8A K1 C43 169.6(7) . . ?
O1 K1 C43 79.49(16) . . ?
O4 K1 C43 103.52(17) . . ?
O3 K1 C43 80.33(16) . . ?
O2 K1 C43 78.75(14) . . ?
O5 K1 C43 102.64(14) . . ?
O6 K1 C43 103.35(15) . . ?
C39 O1 C28 112.1(4) . . ?
C39 O1 K1 117.5(3) . . ?
C28 O1 K1 116.6(3) . . ?
C30 O2 C29 112.2(4) . . ?
C30 O2 K1 113.5(3) . . ?
C29 O2 K1 113.1(3) . . ?
C31 O3 C32 112.5(6) . . ?
C31 O3 K1 114.3(3) . . ?
C32 O3 K1 112.6(4) . . ?
C33 O4 C34 115.0(6) . . ?
C33 O4 K1 115.6(3) . . ?
C34 O4 K1 113.9(4) . . ?
C36 O5 C35 113.5(5) . . ?
C36 O5 K1 113.9(3) . . ?
C35 O5 K1 114.1(4) . . ?
C37 O6 C38 111.8(4) . . ?
C37 O6 K1 113.0(3) . . ?
C38 O6 K1 113.1(3) . . ?
C40 O7 C43 110.5(5) . . ?
C40 O7 K1 131.7(4) . . ?
C43 O7 K1 114.4(4) . . ?
C44A O8A C47A 111.7(19) . . ?
C44A O8A K1 122.6(17) . . ?
C47A O8A K1 123.0(16) . . ?
C47B O8B C44B 102(3) . . ?
C47B O8B K1 134(3) . . ?
C44B O8B K1 123(2) . . ?
C5 C1 C2 104.4(3) . . ?
C5 C1 Mo1 74.2(2) . . ?
C2 C1 Mo1 75.9(2) . . ?
C5 C1 Mo2 116.0(3) . . ?
C2 C1 Mo2 120.7(3) . . ?
Mo1 C1 Mo2 75.69(13) . . ?
C3 C2 C1 109.8(4) . . ?
C3 C2 C6 124.5(4) . . ?
C1 C2 C6 125.7(4) . . ?
C3 C2 Mo1 74.9(2) . . ?
C1 C2 Mo1 65.6(2) . . ?
C6 C2 Mo1 127.7(3) . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 C7 127.4(4) . . ?
C4 C3 C7 124.6(4) . . ?
C2 C3 Mo1 69.8(2) . . ?
C4 C3 Mo1 70.8(2) . . ?
C7 C3 Mo1 127.5(3) . . ?
C3 C4 C5 108.1(4) . . ?
C3 C4 C8 124.6(4) . . ?
C5 C4 C8 127.2(4) . . ?
C3 C4 Mo1 73.6(2) . . ?
C5 C4 Mo1 68.8(2) . . ?
C8 C4 Mo1 126.3(3) . . ?
C4 C5 C1 109.2(4) . . ?
C4 C5 C9 124.2(4) . . ?
C1 C5 C9 126.3(4) . . ?
C4 C5 Mo1 74.6(2) . . ?
C1 C5 Mo1 67.3(2) . . ?
C9 C5 Mo1 129.0(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C10 C11 109.3(4) . . ?
C14 C10 Mo1 74.3(3) . . ?
C11 C10 Mo1 70.4(2) . . ?
C14 C10 H10 125.3 . . ?
C11 C10 H10 125.3 . . ?
Mo1 C10 H10 125.3 . . ?
C10 C11 C12 108.1(4) . . ?
C10 C11 C15 127.0(4) . . ?
C12 C11 C15 124.6(4) . . ?
C10 C11 Mo1 72.9(2) . . ?
C12 C11 Mo1 72.3(2) . . ?
C15 C11 Mo1 125.5(3) . . ?
C11 C12 C13 105.7(4) . . ?
C11 C12 C16 127.0(4) . . ?
C13 C12 C16 125.9(4) . . ?
C11 C12 Mo1 70.5(2) . . ?
C13 C12 Mo1 73.8(2) . . ?
C16 C12 Mo1 110.0(3) . . ?
C14 C13 C12 110.0(4) . . ?
C14 C13 C17 125.4(5) . . ?
C12 C13 C17 124.6(4) . . ?
C14 C13 Mo1 72.7(3) . . ?
C12 C13 Mo1 69.7(2) . . ?
C17 C13 Mo1 126.9(3) . . ?
C10 C14 C13 107.0(4) . . ?
C10 C14 C18 126.0(5) . . ?
C13 C14 C18 126.8(5) . . ?
C10 C14 Mo1 70.1(3) . . ?
C13 C14 Mo1 72.0(2) . . ?
C18 C14 Mo1 127.6(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 Mo2 100.9(3) . . ?
C12 C16 H16A 110(3) . . ?
Mo2 C16 H16A 109(3) . . ?
C12 C16 H16B 105(3) . . ?
Mo2 C16 H16B 113(3) . . ?
H16A C16 H16B 118(5) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C23 108.1(4) . . ?
C20 C19 Mo2 74.0(2) . . ?
C23 C19 Mo2 72.6(2) . . ?
C20 C19 H19 125.7 . . ?
C23 C19 H19 125.7 . . ?
Mo2 C19 H19 125.7 . . ?
C21 C20 C19 107.1(4) . . ?
C21 C20 C24 125.6(4) . . ?
C19 C20 C24 126.9(4) . . ?
C21 C20 Mo2 77.7(3) . . ?
C19 C20 Mo2 68.6(2) . . ?
C24 C20 Mo2 124.5(3) . . ?
C22 C21 C20 110.0(4) . . ?
C22 C21 C25 125.2(4) . . ?
C20 C21 C25 124.8(4) . . ?
C22 C21 Mo2 72.6(2) . . ?
C20 C21 Mo2 67.0(2) . . ?
C25 C21 Mo2 129.3(3) . . ?
C21 C22 C23 108.0(4) . . ?
C21 C22 C26 126.9(4) . . ?
C23 C22 C26 125.0(4) . . ?
C21 C22 Mo2 73.4(2) . . ?
C23 C22 Mo2 66.2(2) . . ?
C26 C22 Mo2 128.3(3) . . ?
C22 C23 C19 106.7(4) . . ?
C22 C23 C27 125.7(4) . . ?
C19 C23 C27 126.7(4) . . ?
C22 C23 Mo2 77.7(2) . . ?
C19 C23 Mo2 69.2(2) . . ?
C27 C23 Mo2 126.9(3) . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 108.8(4) . . ?
O1 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
O1 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O2 C29 C28 109.3(4) . . ?
O2 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O2 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O2 C30 C31 108.2(4) . . ?
O2 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
O2 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
O3 C31 C30 110.0(5) . . ?
O3 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
O3 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O3 C32 C33 110.2(7) . . ?
O3 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
O3 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
O4 C33 C32 110.1(6) . . ?
O4 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
O4 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
O4 C34 C35 109.4(5) . . ?
O4 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
O4 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
O5 C35 C34 109.3(5) . . ?
O5 C35 H35A 109.8 . . ?
C34 C35 H35A 109.8 . . ?
O5 C35 H35B 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O5 C36 C37 110.1(5) . . ?
O5 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
O5 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O6 C37 C36 109.1(5) . . ?
O6 C37 H37A 109.9 . . ?
C36 C37 H37A 109.9 . . ?
O6 C37 H37B 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O6 C38 C39 109.6(4) . . ?
O6 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
O6 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O1 C39 C38 108.6(4) . . ?
O1 C39 H39A 110.0 . . ?
C38 C39 H39A 110.0 . . ?
O1 C39 H39B 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O7 C40 C41 104.7(6) . . ?
O7 C40 H40A 110.8 . . ?
C41 C40 H40A 110.8 . . ?
O7 C40 H40B 110.8 . . ?
C41 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C42 C41 C40 104.8(6) . . ?
C42 C41 H41A 110.8 . . ?
C40 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 C43 103.2(6) . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C43 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
O7 C43 C42 106.6(6) . . ?
O7 C43 K1 44.0(3) . . ?
C42 C43 K1 149.4(5) . . ?
O7 C43 H43A 110.4 . . ?
C42 C43 H43A 110.4 . . ?
K1 C43 H43A 91.8 . . ?
O7 C43 H43B 110.4 . . ?
C42 C43 H43B 110.4 . . ?
K1 C43 H43B 80.2 . . ?
H43A C43 H43B 108.6 . . ?
O8A C44A C45A 109(2) . . ?
O8A C44A H44A 110.0 . . ?
C45A C44A H44A 110.0 . . ?
O8A C44A H44B 109.9 . . ?
C45A C44A H44B 110.0 . . ?
H44A C44A H44B 108.3 . . ?
C44A C45A C46A 107(3) . . ?
C44A C45A H45A 110.4 . . ?
C46A C45A H45A 110.4 . . ?
C44A C45A H45B 110.4 . . ?
C46A C45A H45B 110.4 . . ?
H45A C45A H45B 108.6 . . ?
C47A C46A C45A 97.7(19) . . ?
C47A C46A H46A 112.2 . . ?
C45A C46A H46A 112.2 . . ?
C47A C46A H46B 112.2 . . ?
C45A C46A H46B 112.2 . . ?
H46A C46A H46B 109.8 . . ?
O8A C47A C46A 111.6(19) . . ?
O8A C47A H47A 109.3 . . ?
C46A C47A H47A 109.3 . . ?
O8A C47A H47B 109.3 . . ?
C46A C47A H47B 109.3 . . ?
H47A C47A H47B 108.0 . . ?
O8B C44B C45B 112(3) . . ?
O8B C44B C46B 74(2) . . ?
C45B C44B C46B 40(2) . . ?
O8B C44B H44C 109.2 . . ?
C45B C44B H44C 109.2 . . ?
C46B C44B H44C 112.9 . . ?
O8B C44B H44D 109.3 . . ?
C45B C44B H44D 109.3 . . ?
C46B C44B H44D 135.3 . . ?
H44C C44B H44D 107.9 . . ?
C46B C45B C44B 91(4) . . ?
C46B C45B H45C 113.4 . . ?
C44B C45B H45C 113.4 . . ?
C46B C45B H45D 113.4 . . ?
C44B C45B H45D 113.5 . . ?
H45C C45B H45D 110.7 . . ?
C45B C46B C47B 119(4) . . ?
C45B C46B C44B 49(3) . . ?
C47B C46B C44B 73(3) . . ?
C45B C46B H46C 107.6 . . ?
C47B C46B H46C 107.6 . . ?
C44B C46B H46C 110.0 . . ?
C45B C46B H46D 107.6 . . ?
C47B C46B H46D 107.5 . . ?
C44B C46B H46D 140.9 . . ?
H46C C46B H46D 107.0 . . ?
O8B C47B C46B 111(3) . . ?
O8B C47B H47C 109.4 . . ?
C46B C47B H47C 109.4 . . ?
O8B C47B H47D 109.3 . . ?
C46B C47B H47D 109.3 . . ?
H47C C47B H47D 108.0 . . ?
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 C1 2.148(4) . ?
Mo1 C5 2.241(4) . ?
Mo1 C11 2.242(4) . ?
Mo1 C12 2.266(4) . ?
Mo1 C10 2.275(4) . ?
Mo1 C2 2.288(4) . ?
Mo1 C4 2.317(4) . ?
Mo1 C13 2.321(4) . ?
Mo1 C14 2.330(4) . ?
Mo1 C3 2.354(4) . ?
Mo1 Mo2 2.6718(6) . ?
Mo2 C19 2.184(4) . ?
Mo2 C1 2.206(4) . ?
Mo2 C23 2.230(4) . ?
Mo2 C20 2.255(4) . ?
Mo2 C16 2.278(4) . ?
Mo2 C22 2.382(4) . ?
Mo2 C21 2.393(4) . ?
Mo2 H2 1.65(5) . ?
K1 O8B 2.67(3) . ?
K1 O7 2.678(4) . ?
K1 O8A 2.71(2) . ?
K1 O1 2.759(3) . ?
K1 O4 2.771(4) . ?
K1 O3 2.798(4) . ?
K1 O2 2.801(4) . ?
K1 O5 2.801(4) . ?
K1 O6 2.822(4) . ?
K1 C43 3.508(7) . ?
O1 C39 1.415(6) . ?
O1 C28 1.434(6) . ?
O2 C30 1.417(6) . ?
O2 C29 1.419(6) . ?
O3 C31 1.396(8) . ?
O3 C32 1.419(7) . ?
O4 C33 1.426(9) . ?
O4 C34 1.428(9) . ?
O5 C36 1.416(8) . ?
O5 C35 1.422(7) . ?
O6 C37 1.412(6) . ?
O6 C38 1.421(6) . ?
O7 C40 1.388(8) . ?
O7 C43 1.414(8) . ?
O8A C44A 1.36(3) . ?
O8A C47A 1.36(3) . ?
O8B C47B 1.25(5) . ?
O8B C44B 1.39(4) . ?
C1 C5 1.448(6) . ?
C1 C2 1.470(6) . ?
C2 C3 1.407(6) . ?
C2 C6 1.494(6) . ?
C3 C4 1.427(6) . ?
C3 C7 1.497(6) . ?
C4 C5 1.431(6) . ?
C4 C8 1.497(6) . ?
C5 C9 1.496(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C14 1.410(7) . ?
C10 C11 1.423(6) . ?
C10 H10 1.0000 . ?
C11 C12 1.436(6) . ?
C11 C15 1.494(6) . ?
C12 C13 1.438(6) . ?
C12 C16 1.463(6) . ?
C13 C14 1.410(7) . ?
C13 C17 1.498(7) . ?
C14 C18 1.492(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 1.03(6) . ?
C16 H16B 1.01(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.425(6) . ?
C19 C23 1.445(6) . ?
C19 H19 1.0000 . ?
C20 C21 1.414(6) . ?
C20 C24 1.504(6) . ?
C21 C22 1.396(6) . ?
C21 C25 1.498(7) . ?
C22 C23 1.435(6) . ?
C22 C26 1.484(6) . ?
C23 C27 1.492(6) . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.474(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.489(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.446(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.471(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.469(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.487(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.497(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.445(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.471(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44A C45A 1.39(4) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.61(4) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.48(3) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C44B C45B 1.52(5) . ?
C44B C46B 2.02(7) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.30(6) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.30(6) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
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
C5 C1 C2 C3 7.2(4) . . . . ?
Mo1 C1 C2 C3 -62.1(3) . . . . ?
Mo2 C1 C2 C3 -125.6(3) . . . . ?
C5 C1 C2 C6 -170.7(4) . . . . ?
Mo1 C1 C2 C6 120.0(4) . . . . ?
Mo2 C1 C2 C6 56.5(5) . . . . ?
C5 C1 C2 Mo1 69.3(3) . . . . ?
Mo2 C1 C2 Mo1 -63.5(2) . . . . ?
C1 C2 C3 C4 -4.4(5) . . . . ?
C6 C2 C3 C4 173.5(4) . . . . ?
Mo1 C2 C3 C4 -60.9(3) . . . . ?
C1 C2 C3 C7 178.8(4) . . . . ?
C6 C2 C3 C7 -3.3(7) . . . . ?
Mo1 C2 C3 C7 122.4(4) . . . . ?
C1 C2 C3 Mo1 56.5(3) . . . . ?
C6 C2 C3 Mo1 -125.7(4) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C7 C3 C4 C5 176.6(4) . . . . ?
Mo1 C3 C4 C5 -60.5(3) . . . . ?
C2 C3 C4 C8 -176.5(4) . . . . ?
C7 C3 C4 C8 0.3(7) . . . . ?
Mo1 C3 C4 C8 123.2(4) . . . . ?
C2 C3 C4 Mo1 60.2(3) . . . . ?
C7 C3 C4 Mo1 -122.9(4) . . . . ?
C3 C4 C5 C1 4.9(5) . . . . ?
C8 C4 C5 C1 -179.0(4) . . . . ?
Mo1 C4 C5 C1 -58.7(3) . . . . ?
C3 C4 C5 C9 -169.4(4) . . . . ?
C8 C4 C5 C9 6.8(7) . . . . ?
Mo1 C4 C5 C9 127.0(4) . . . . ?
C3 C4 C5 Mo1 63.6(3) . . . . ?
C8 C4 C5 Mo1 -120.3(4) . . . . ?
C2 C1 C5 C4 -7.3(4) . . . . ?
Mo1 C1 C5 C4 63.3(3) . . . . ?
Mo2 C1 C5 C4 128.2(3) . . . . ?
C2 C1 C5 C9 166.9(4) . . . . ?
Mo1 C1 C5 C9 -122.6(4) . . . . ?
Mo2 C1 C5 C9 -57.7(5) . . . . ?
C2 C1 C5 Mo1 -70.5(3) . . . . ?
Mo2 C1 C5 Mo1 64.9(2) . . . . ?
C14 C10 C11 C12 -0.4(5) . . . . ?
Mo1 C10 C11 C12 64.3(3) . . . . ?
C14 C10 C11 C15 173.4(4) . . . . ?
Mo1 C10 C11 C15 -122.0(4) . . . . ?
C14 C10 C11 Mo1 -64.6(3) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C15 C11 C12 C13 -172.6(4) . . . . ?
Mo1 C11 C12 C13 66.0(3) . . . . ?
C10 C11 C12 C16 -165.5(4) . . . . ?
C15 C11 C12 C16 20.5(7) . . . . ?
Mo1 C11 C12 C16 -100.8(4) . . . . ?
C10 C11 C12 Mo1 -64.7(3) . . . . ?
C15 C11 C12 Mo1 121.4(4) . . . . ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C16 C12 C13 C14 165.1(4) . . . . ?
Mo1 C12 C13 C14 61.8(3) . . . . ?
C11 C12 C13 C17 174.8(4) . . . . ?
C16 C12 C13 C17 -18.2(7) . . . . ?
Mo1 C12 C13 C17 -121.4(4) . . . . ?
C11 C12 C13 Mo1 -63.8(3) . . . . ?
C16 C12 C13 Mo1 103.3(4) . . . . ?
C11 C10 C14 C13 -0.8(5) . . . . ?
Mo1 C10 C14 C13 -63.0(3) . . . . ?
C11 C10 C14 C18 -175.3(4) . . . . ?
Mo1 C10 C14 C18 122.6(5) . . . . ?
C11 C10 C14 Mo1 62.1(3) . . . . ?
C12 C13 C14 C10 1.7(5) . . . . ?
C17 C13 C14 C10 -175.0(4) . . . . ?
Mo1 C13 C14 C10 61.7(3) . . . . ?
C12 C13 C14 C18 176.1(4) . . . . ?
C17 C13 C14 C18 -0.5(7) . . . . ?
Mo1 C13 C14 C18 -123.9(5) . . . . ?
C12 C13 C14 Mo1 -60.0(3) . . . . ?
C17 C13 C14 Mo1 123.4(5) . . . . ?
C11 C12 C16 Mo2 80.3(4) . . . . ?
C13 C12 C16 Mo2 -84.1(4) . . . . ?
Mo1 C12 C16 Mo2 0.0(3) . . . . ?
C23 C19 C20 C21 -3.8(5) . . . . ?
Mo2 C19 C20 C21 -68.9(3) . . . . ?
C23 C19 C20 C24 -177.0(4) . . . . ?
Mo2 C19 C20 C24 117.8(4) . . . . ?
C23 C19 C20 Mo2 65.1(3) . . . . ?
C19 C20 C21 C22 2.7(5) . . . . ?
C24 C20 C21 C22 176.1(4) . . . . ?
Mo2 C20 C21 C22 -60.0(3) . . . . ?
C19 C20 C21 C25 -174.4(4) . . . . ?
C24 C20 C21 C25 -1.0(7) . . . . ?
Mo2 C20 C21 C25 122.9(4) . . . . ?
C19 C20 C21 Mo2 62.7(3) . . . . ?
C24 C20 C21 Mo2 -123.9(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C25 C21 C22 C23 176.5(4) . . . . ?
Mo2 C21 C22 C23 -57.3(3) . . . . ?
C20 C21 C22 C26 -177.5(4) . . . . ?
C25 C21 C22 C26 -0.4(7) . . . . ?
Mo2 C21 C22 C26 125.8(5) . . . . ?
C20 C21 C22 Mo2 56.7(3) . . . . ?
C25 C21 C22 Mo2 -126.2(5) . . . . ?
C21 C22 C23 C19 -1.7(5) . . . . ?
C26 C22 C23 C19 175.2(4) . . . . ?
Mo2 C22 C23 C19 -63.6(3) . . . . ?
C21 C22 C23 C27 -171.2(4) . . . . ?
C26 C22 C23 C27 5.7(7) . . . . ?
Mo2 C22 C23 C27 126.9(5) . . . . ?
C21 C22 C23 Mo2 61.9(3) . . . . ?
C26 C22 C23 Mo2 -121.2(4) . . . . ?
C20 C19 C23 C22 3.4(5) . . . . ?
Mo2 C19 C23 C22 69.4(3) . . . . ?
C20 C19 C23 C27 172.8(4) . . . . ?
Mo2 C19 C23 C27 -121.2(5) . . . . ?
C20 C19 C23 Mo2 -66.1(3) . . . . ?
C39 O1 C28 C29 176.2(4) . . . . ?
K1 O1 C28 C29 -44.2(5) . . . . ?
C30 O2 C29 C28 177.9(4) . . . . ?
K1 O2 C29 C28 -52.2(5) . . . . ?
O1 C28 C29 O2 64.1(5) . . . . ?
C29 O2 C30 C31 -179.5(5) . . . . ?
K1 O2 C30 C31 50.8(5) . . . . ?
C32 O3 C31 C30 178.0(5) . . . . ?
K1 O3 C31 C30 47.9(5) . . . . ?
O2 C30 C31 O3 -66.8(6) . . . . ?
C31 O3 C32 C33 177.3(5) . . . . ?
K1 O3 C32 C33 -51.8(7) . . . . ?
C34 O4 C33 C32 -179.3(6) . . . . ?
K1 O4 C33 C32 -43.3(8) . . . . ?
O3 C32 C33 O4 64.0(8) . . . . ?
C33 O4 C34 C35 -172.3(6) . . . . ?
K1 O4 C34 C35 50.9(6) . . . . ?
C36 O5 C35 C34 179.5(5) . . . . ?
K1 O5 C35 C34 46.6(6) . . . . ?
O4 C34 C35 O5 -65.6(7) . . . . ?
C35 O5 C36 C37 179.2(5) . . . . ?
K1 O5 C36 C37 -47.8(5) . . . . ?
C38 O6 C37 C36 -179.6(5) . . . . ?
K1 O6 C37 C36 -50.6(5) . . . . ?
O5 C36 C37 O6 67.0(6) . . . . ?
C37 O6 C38 C39 179.3(5) . . . . ?
K1 O6 C38 C39 50.3(5) . . . . ?
C28 O1 C39 C38 -175.6(4) . . . . ?
K1 O1 C39 C38 45.2(5) . . . . ?
O6 C38 C39 O1 -63.5(6) . . . . ?
C43 O7 C40 C41 -11.9(10) . . . . ?
K1 O7 C40 C41 145.5(6) . . . . ?
O7 C40 C41 C42 27.7(11) . . . . ?
C40 C41 C42 C43 -32.0(11) . . . . ?
C40 O7 C43 C42 -8.1(10) . . . . ?
K1 O7 C43 C42 -169.8(5) . . . . ?
C40 O7 C43 K1 161.7(8) . . . . ?
C41 C42 C43 O7 25.2(10) . . . . ?
C41 C42 C43 K1 11.1(16) . . . . ?
C47A O8A C44A C45A -15(3) . . . . ?
K1 O8A C44A C45A 147(3) . . . . ?
O8A C44A C45A C46A 20(3) . . . . ?
C44A C45A C46A C47A -17(3) . . . . ?
C44A O8A C47A C46A 2(3) . . . . ?
K1 O8A C47A C46A -159.3(15) . . . . ?
C45A C46A C47A O8A 9(3) . . . . ?
C47B O8B C44B C45B 10(7) . . . . ?
K1 O8B C44B C45B -160(4) . . . . ?
C47B O8B C44B C46B -2(4) . . . . ?
K1 O8B C44B C46B -172(2) . . . . ?
O8B C44B C45B C46B -18(6) . . . . ?
C44B C45B C46B C47B 21(6) . . . . ?
C44B O8B C47B C46B 3(6) . . . . ?
K1 O8B C47B C46B 171(3) . . . . ?
C45B C46B C47B O8B -19(6) . . . . ?
C44B C46B C47B O8B -2(4) . . . . ?
