# Electronic Supplementary Material (ESI) for ChemComm.
# 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_abs
_database_code_depnum_ccdc_archive 'CCDC 2026418'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-02-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H72 K3 Mo6 O16.5 P3'
_chemical_formula_sum            'C60 H72 K3 Mo6 O16.50 P3'
_chemical_formula_weight         1843.02
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C53 H40 K3 Mo6 O14 P3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   43.5147(8)
_cell_length_b                   7.94643(15)
_cell_length_c                   20.3986(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.9442(15)
_cell_angle_gamma                90
_cell_volume                     6925.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19822
_cell_measurement_temperature    122.99(13)
_cell_measurement_theta_max      74.1740
_cell_measurement_theta_min      2.6880
_shelx_estimated_absorpt_T_max   0.467
_shelx_estimated_absorpt_T_min   0.089
_exptl_absorpt_coefficient_mu    11.430
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.4084
_exptl_crystal_size_mid          0.387
_exptl_crystal_size_min          0.0787
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53433
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.437
_diffrn_reflns_theta_min         2.723
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.7272
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756  -57.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega   35.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756 -178.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   57.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega   32.00   87.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00  130.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00  121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   82.00  170.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00  135.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   93.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   27.00  141.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -15.0000  -60.0000 114

#__ type_ start__ end____ width___ exp.time_
 11 omega   20.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   57.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 12 omega   14.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 13 omega   20.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   57.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
 14 omega   79.00  174.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   82.00  173.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 16 omega   79.00  174.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 17 omega   74.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 18 omega   74.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 19 omega   82.00  173.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 20 omega  -50.00   27.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756   38.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
 21 omega   14.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   77.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 22 omega   20.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   57.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 23 omega   79.00  174.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 24 omega   23.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
 25 omega   74.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000   30.0000 102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0214671000
_diffrn_orient_matrix_UB_12      -0.0170921000
_diffrn_orient_matrix_UB_13      -0.0516397000
_diffrn_orient_matrix_UB_21      -0.0289463000
_diffrn_orient_matrix_UB_22      -0.0048517000
_diffrn_orient_matrix_UB_23      -0.0566925000
_diffrn_orient_matrix_UB_31      0.0011720000
_diffrn_orient_matrix_UB_32      0.1930610000
_diffrn_orient_matrix_UB_33      -0.0059766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.680
_reflns_Friedel_fraction_full    0.813
_reflns_Friedel_fraction_max     0.786
_reflns_number_gt                11748
_reflns_number_total             12674
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97  (Burla et al.,  2007)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.274(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         12674
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.035
_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)+(0.0811P)²+10.1942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.726(18)
 0.274(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 P3-H3A = P3-H3B = P2-H2B = P2-H2A = P1-H1B = P1-H1A
 1.4 with sigma of 0.02
 O17-C59 = O17-C62
 1.44 with sigma of 0.02
 C60-C61
 1.54 with sigma of 0.02
 C59-C60 = C61-C62
 1.53 with sigma of 0.02
 O17-C60 = O17-C61 = C59-C61 = C60-C62
 2.38 with sigma of 0.04
 O13A-C43A \\sim O13B-C43B \\sim O13A-C46A \\sim O13B-C46B
 with sigma of 0.02
 C43B-C44B \\sim C45A-C46A \\sim C44B-C45B \\sim C45B-C46B \\sim C43A-C44A
\\sim C44A-C45A
 with sigma of 0.02
 O16A-C55A \\sim O16B-C58B \\sim O16B-C55B \\sim O16A-C58A
 with sigma of 0.02
 C56A-C55A \\sim C58B-C57B \\sim C57A-C56A \\sim C57B-C56B \\sim C56B-C55B
\\sim C58A-C57A
 with sigma of 0.02
 C59-C60 \\sim C60-C61 \\sim C61-C62
 with sigma of 0.02
 O17-C59 \\sim O17-C62
 with sigma of 0.02
 O17-C60 \\sim O17-C61
 with sigma of 0.04
 C60-C62 \\sim C59-C61
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C41A \\sim C40A \\sim C42A \\sim C38A \\sim C39A \\sim C38B \\sim C42B \\sim
C41B \\sim C40B \\sim C39B: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C46B \\sim C43A \\sim C44A \\sim C45B \\sim C45A \\sim C44B \\sim C43B \\sim
C46A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
C53B \\sim C51A \\sim O15A \\sim C54B: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
C29B \\sim C29A \\sim O9B \\sim O9A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
C37A \\sim C37B \\sim O12B \\sim O12A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.02 within 1.7A
C58A \\sim C55A \\sim C55B \\sim C58B \\sim C57A \\sim C56A \\sim C57B \\sim
C56B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
O17 \\sim C59 \\sim C60 \\sim C61 \\sim C62: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O13A \\sim O13B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C47B \\sim O14A \\sim O14B \\sim C50B \\sim C48B \\sim C50A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C62 \\sim O17: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
Uanis(C40B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O17, C59, C60, C61, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: K3A(0.56) C37A(0.56) O9B(0.44) C41A(0.56) H41A(0.56) C40A(0.56)
 H40A(0.56) C42A(0.56) H42A(0.56) C38A(0.56) H38A(0.56) C39A(0.56) H39A(0.56)
 K3B(0.44) O9A(0.56) C29A(0.56) C29B(0.44) C38B(0.44) H38B(0.44) C42B(0.44)
 H42B(0.44) C41B(0.44) H41B(0.44) C40B(0.44) H40B(0.44) C39B(0.44) H39B(0.44)
 O12A(0.56) C37B(0.44) O12B(0.44) O16A(0.56) C55A(0.56) H55A(0.56) H55B(0.56)
 C56A(0.56) H56A(0.56) H56B(0.56) C57A(0.56) H57A(0.56) H57B(0.56) C58A(0.56)
 H58A(0.56) H58B(0.56) O15A(0.54) C54A(0.54) H54A(0.54) H54B(0.54) C53A(0.54)
 H53A(0.54) H53B(0.54) C52A(0.54) H52A(0.54) H52B(0.54) C51A(0.54) H51A(0.54)
 H51B(0.54) O15B(0.46) C51B(0.46) H51C(0.46) H51D(0.46) C52B(0.46) H52C(0.46)
 H52D(0.46) C53B(0.46) H53C(0.46) H53D(0.46) C54B(0.46) H54C(0.46) H54D(0.46)
 O16B(0.44) C55B(0.44) H55C(0.44) H55D(0.44) C56B(0.44) H56C(0.44) H56D(0.44)
 C57B(0.44) H57C(0.44) H57D(0.44) C58B(0.44) H58C(0.44) H58D(0.44) O14A(0.56)
 C47A(0.56) H47A(0.56) H47B(0.56) C48A(0.56) H48A(0.56) H48B(0.56) C49A(0.56)
 H49A(0.56) H49B(0.56) C50A(0.56) H50A(0.56) H50B(0.56) O14B(0.44) C47B(0.44)
 H47C(0.44) H47D(0.44) C48B(0.44) H48C(0.44) H48D(0.44) C49B(0.44) H49C(0.44)
 H49D(0.44) C50B(0.44) H50C(0.44) H50D(0.44) O13A(0.56) C46A(0.56) H46A(0.56)
 H46B(0.56) C45A(0.56) H45A(0.56) H45B(0.56) C44A(0.56) H44A(0.56) H44B(0.56)
 C43A(0.56) H43A(0.56) H43B(0.56) O13B(0.44) C46B(0.44) H46C(0.44) H46D(0.44)
 C45B(0.44) H45C(0.44) H45D(0.44) C44B(0.44) H44C(0.44) H44D(0.44) C43B(0.44)
 H43C(0.44) H43D(0.44) O17(0.5) C59(0.5) H59A(0.5) H59B(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C55A(H55A,H55B), C56A(H56A,H56B), C57A(H57A,H57B), C58A(H58A,H58B), C54A(H54A,
 H54B), C53A(H53A,H53B), C52A(H52A,H52B), C51A(H51A,H51B), C51B(H51C,H51D),
 C52B(H52C,H52D), C53B(H53C,H53D), C54B(H54C,H54D), C55B(H55C,H55D), C56B(H56C,
 H56D), C57B(H57C,H57D), C58B(H58C,H58D), C47A(H47A,H47B), C48A(H48A,H48B),
 C49A(H49A,H49B), C50A(H50A,H50B), C47B(H47C,H47D), C48B(H48C,H48D), C49B(H49C,
 H49D), C50B(H50C,H50D), C46A(H46A,H46B), C45A(H45A,H45B), C44A(H44A,H44B),
 C43A(H43A,H43B), C46B(H46C,H46D), C45B(H45C,H45D), C44B(H44C,H44D), C43B(H43C,
 H43D), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C4(H4), C6(H6), C21(H21), C7(H7), C24(H24),
 C25(H25), C34(H34), C11(H11), C13(H13), C27(H27), C12(H12), C19(H19), C20(H20),
  C33(H33), C32(H32), C26(H26), C31(H31), C17(H17), C28(H28), C35(H35),
 C14(H14), C18(H18), C41A(H41A), C40A(H40A), C42A(H42A), C38A(H38A), C39A(H39A),
  C38B(H38B), C42B(H42B), C41B(H41B), C40B(H40B), C39B(H39B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.52402(2) 0.79210(9) 0.79097(3) 0.02217(14) Uani 1 1 d . . . . .
Mo2 Mo 0.47705(2) 1.04272(10) 0.70032(3) 0.02640(16) Uani 1 1 d . . . . .
Mo4 Mo 0.63195(2) 0.28043(10) 0.62745(3) 0.02786(16) Uani 1 1 d . . . . .
Mo3 Mo 0.60221(2) 0.53620(11) 0.51368(3) 0.03292(17) Uani 1 1 d . . . . .
Mo6 Mo 0.88116(2) 0.70247(11) 0.97910(4) 0.03606(19) Uani 1 1 d . . . . .
Mo5 Mo 0.84620(2) 0.93018(12) 0.86015(4) 0.03529(18) Uani 1 1 d . . . . .
K2 K 0.500000 0.4730(4) 0.500000 0.0425(7) Uani 1 2 d S T P . .
K1 K 0.500000 0.9726(4) 0.500000 0.0437(7) Uani 1 2 d S T P . .
P1 P 0.52354(5) 1.0898(3) 0.78054(10) 0.0268(4) Uani 1 1 d D . . . .
K4 K 0.95742(7) 1.2489(4) 0.94057(11) 0.0554(8) Uani 1 1 d . . . . .
P2 P 0.62656(6) 0.5766(3) 0.62716(11) 0.0320(5) Uani 1 1 d D . . . .
P3 P 0.85749(10) 0.6401(4) 0.86730(15) 0.0513(8) Uani 1 1 d D . . . .
K3A K 0.74490(12) 0.5641(9) 0.7196(3) 0.0538(14) Uani 0.56 1 d . . P A 1
O5 O 0.54395(18) 0.7263(11) 0.5420(3) 0.0405(17) Uani 1 1 d . . . . .
O4 O 0.50825(15) 1.2289(10) 0.5974(3) 0.0334(15) Uani 1 1 d . . . . .
O1 O 0.51877(19) 0.8604(11) 0.9367(3) 0.0419(18) Uani 1 1 d . . . . .
O6 O 0.55636(17) 0.2306(10) 0.5008(3) 0.0386(17) Uani 1 1 d . . . . .
O2 O 0.45770(17) 0.6575(11) 0.7995(4) 0.0441(18) Uani 1 1 d . . . . .
O7 O 0.7026(2) 0.3674(13) 0.6572(5) 0.057(2) Uani 1 1 d . . . . .
O8 O 0.6477(2) 0.1409(12) 0.4947(4) 0.055(2) Uani 1 1 d . . . . .
O3 O 0.48466(18) 0.7336(10) 0.6102(3) 0.0407(17) Uani 1 1 d . . . . .
O11 O 0.9160(2) 1.0456(14) 0.9897(4) 0.062(3) Uani 1 1 d . . . . .
C15 C 0.5667(3) 0.6501(15) 0.5339(5) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.6413(3) 0.2005(15) 0.5427(5) 0.039(2) Uani 1 1 d . . . . .
C3 C 0.5524(2) 0.5431(15) 0.8001(5) 0.0345(19) Uani 1 1 d . . . . .
H3 H 0.547386 0.455143 0.827771 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5747(2) 0.7798(15) 0.7640(5) 0.0334(19) Uani 1 1 d . . . . .
H5 H 0.587031 0.878112 0.763451 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4259(2) 1.1197(16) 0.6580(5) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.418238 1.110763 0.611283 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5739(2) 0.6748(14) 0.8198(5) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.585820 0.690601 0.863454 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5536(2) 0.7107(17) 0.7096(4) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.549469 0.754556 0.665431 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6123(4) 0.7580(16) 0.4455(6) 0.060(4) Uani 1 1 d . . . . .
H21 H 0.602657 0.864743 0.447437 0.072 Uiso 1 1 calc R U . . .
C22 C 0.6755(2) 0.3328(14) 0.6444(5) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.5398(2) 0.5659(14) 0.7313(5) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.524658 0.495987 0.704644 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4818(2) 0.7165(13) 0.7926(4) 0.0289(18) Uani 1 1 d . . . . .
C24 C 0.5850(2) 0.1891(19) 0.6602(5) 0.048(3) Uani 1 1 d . . . . .
H24 H 0.564900 0.228689 0.639481 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6044(2) 0.2605(16) 0.7165(5) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.599743 0.357446 0.740052 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5747(3) 0.3401(14) 0.5079(4) 0.036(2) Uani 1 1 d . . . . .
C34 C 0.8461(3) 1.1817(16) 0.8034(6) 0.052(3) Uani 1 1 d . . . . .
H34 H 0.829465 1.259705 0.802527 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4405(3) 1.2616(16) 0.6910(6) 0.045(3) Uani 1 1 d . . . . .
H11 H 0.444314 1.364953 0.670505 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4385(3) 1.0602(18) 0.7686(5) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.440785 1.002610 0.810018 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4828(2) 0.8421(14) 0.6471(4) 0.033(2) Uani 1 1 d . . . . .
C27 C 0.6302(3) 0.0317(16) 0.6852(5) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.645606 -0.052135 0.683873 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4487(3) 1.2243(18) 0.7606(5) 0.048(3) Uani 1 1 d . . . . .
H12 H 0.459065 1.296863 0.794747 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6476(3) 0.548(2) 0.4638(6) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.666004 0.485612 0.480623 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4974(2) 1.1542(13) 0.6386(4) 0.032(2) Uani 1 1 d . . . . .
C20 C 0.6408(4) 0.7118(19) 0.4824(6) 0.060(4) Uani 1 1 d . . . . .
H20 H 0.653706 0.779196 0.514945 0.072 Uiso 1 1 calc R U . . .
C33 C 0.8741(3) 1.1749(17) 0.8510(6) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.879521 1.246435 0.888708 0.060 Uiso 1 1 calc R U . . .
C32 C 0.8925(3) 1.045(2) 0.8332(5) 0.049(3) Uani 1 1 d . . . . .
H32 H 0.912703 1.013738 0.856514 0.059 Uiso 1 1 calc R U . . .
C26 C 0.6319(2) 0.1628(14) 0.7317(5) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.648823 0.182624 0.767740 0.042 Uiso 1 1 calc R U . . .
C31 C 0.8759(4) 0.9668(17) 0.7747(5) 0.054(3) Uani 1 1 d . . . . .
H31 H 0.882943 0.874830 0.751714 0.064 Uiso 1 1 calc R U . . .
C36 C 0.9017(2) 0.9178(16) 0.9812(5) 0.036(2) Uani 1 1 d . . . . .
O10 O 0.8191(4) 1.049(2) 0.9829(7) 0.115(6) Uani 1 1 d . . . . .
C37A C 0.9213(5) 0.646(3) 0.9509(10) 0.032(4) Uani 0.56 1 d . U P B 1
C1 C 0.5211(2) 0.8382(13) 0.8804(4) 0.0306(19) Uani 1 1 d . . . . .
C17 C 0.5992(4) 0.6209(19) 0.4037(5) 0.058(4) Uani 1 1 d . . . . .
H17 H 0.579498 0.617420 0.374331 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6007(3) 0.0479(19) 0.6400(5) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.593133 -0.023450 0.603140 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8473(4) 1.0502(18) 0.7570(5) 0.056(3) Uani 1 1 d . . . . .
H35 H 0.831334 1.023212 0.719960 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4243(3) 0.9917(16) 0.7058(5) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.415601 0.882482 0.697521 0.051 Uiso 1 1 calc R U . . .
O9B O 0.7751(5) 0.840(4) 0.8261(14) 0.060(5) Uani 0.44 1 d . U P A 2
C18 C 0.6218(3) 0.4928(17) 0.4154(5) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.620070 0.385883 0.394154 0.063 Uiso 1 1 calc R U . . .
C41A C 0.8636(9) 0.743(4) 1.0798(13) 0.053(4) Uani 0.56 1 d . U P B 1
H41A H 0.863692 0.852031 1.098732 0.063 Uiso 0.56 1 calc R U P B 1
C30 C 0.8300(3) 1.000(2) 0.9389(7) 0.064(4) Uani 1 1 d . . . . .
C40A C 0.8375(8) 0.670(5) 1.0361(14) 0.056(4) Uani 0.56 1 d . U P B 1
H40A H 0.817309 0.717579 1.021786 0.068 Uiso 0.56 1 calc R U P B 1
C42A C 0.8901(9) 0.628(5) 1.0916(13) 0.056(5) Uani 0.56 1 d . U P B 1
H42A H 0.909850 0.647593 1.119664 0.068 Uiso 0.56 1 calc R U P B 1
C38A C 0.8808(9) 0.481(4) 1.0528(14) 0.062(5) Uani 0.56 1 d . U P B 1
H38A H 0.893489 0.384349 1.050068 0.074 Uiso 0.56 1 calc R U P B 1
C39A C 0.8485(8) 0.503(4) 1.0182(13) 0.059(4) Uani 0.56 1 d . U P B 1
H39A H 0.836510 0.424341 0.988988 0.071 Uiso 0.56 1 calc R U P B 1
K3B K 0.73873(18) 0.6181(13) 0.7400(4) 0.0556(19) Uani 0.44 1 d . . P A 2
O9A O 0.7814(4) 0.782(3) 0.8018(11) 0.066(4) Uani 0.56 1 d . U P A 1
C29A C 0.8063(7) 0.833(4) 0.8243(18) 0.056(5) Uani 0.56 1 d . U P A 1
C29B C 0.8015(9) 0.880(6) 0.838(3) 0.057(6) Uani 0.44 1 d . U P A 2
C38B C 0.8678(11) 0.474(5) 1.0378(18) 0.060(5) Uani 0.44 1 d . U P B 2
H38B H 0.868966 0.364455 1.019887 0.072 Uiso 0.44 1 calc R U P B 2
C42B C 0.8916(11) 0.559(6) 1.0805(19) 0.059(5) Uani 0.44 1 d . U P B 2
H42B H 0.912394 0.521243 1.096489 0.071 Uiso 0.44 1 calc R U P B 2
C41B C 0.8793(12) 0.703(6) 1.0939(15) 0.056(5) Uani 0.44 1 d . U P B 2
H41B H 0.889854 0.784759 1.123869 0.067 Uiso 0.44 1 calc R U P B 2
C40B C 0.8501(10) 0.719(5) 1.0603(17) 0.051(4) Uani 0.44 1 d . U P B 2
H40B H 0.837290 0.815042 1.061064 0.061 Uiso 0.44 1 calc R U P B 2
C39B C 0.8417(9) 0.583(6) 1.0263(16) 0.052(5) Uani 0.44 1 d . U P B 2
H39B H 0.821859 0.561261 0.998996 0.062 Uiso 0.44 1 calc R U P B 2
O12A O 0.9447(3) 0.606(2) 0.9331(7) 0.045(3) Uani 0.56 1 d . U P B 1
C37B C 0.9106(6) 0.587(4) 0.9482(14) 0.036(5) Uani 0.44 1 d . U P B 2
O12B O 0.9309(3) 0.510(2) 0.9286(7) 0.029(3) Uani 0.44 1 d . U P B 2
O16A O 0.7661(6) 0.349(4) 0.8274(11) 0.089(8) Uani 0.56 1 d D . P A 1
C55A C 0.7508(10) 0.199(4) 0.829(3) 0.084(9) Uani 0.56 1 d D U P A 1
H55A H 0.764794 0.105194 0.821200 0.101 Uiso 0.56 1 calc R U P A 1
H55B H 0.732186 0.196289 0.792311 0.101 Uiso 0.56 1 calc R U P A 1
C56A C 0.7407(18) 0.174(7) 0.895(2) 0.081(8) Uani 0.56 1 d D U P A 1
H56A H 0.717597 0.167811 0.889452 0.097 Uiso 0.56 1 calc R U P A 1
H56B H 0.749957 0.070328 0.917739 0.097 Uiso 0.56 1 calc R U P A 1
C57A C 0.7535(13) 0.330(7) 0.9325(19) 0.080(8) Uani 0.56 1 d D U P A 1
H57A H 0.736624 0.412160 0.934278 0.097 Uiso 0.56 1 calc R U P A 1
H57B H 0.764034 0.301824 0.978590 0.097 Uiso 0.56 1 calc R U P A 1
C58A C 0.7765(7) 0.397(5) 0.8924(14) 0.077(8) Uani 0.56 1 d D U P A 1
H58A H 0.777610 0.520818 0.895653 0.092 Uiso 0.56 1 calc R U P A 1
H58B H 0.797578 0.350014 0.909325 0.092 Uiso 0.56 1 calc R U P A 1
O15A O 0.7870(3) 0.517(2) 0.6387(9) 0.050(4) Uani 0.54 1 d . U P A 1
C54A C 0.8062(6) 0.663(3) 0.6342(17) 0.056(6) Uani 0.54 1 d . . P A 1
H54A H 0.798819 0.760487 0.656975 0.067 Uiso 0.54 1 calc R U P A 1
H54B H 0.806045 0.692547 0.587015 0.067 Uiso 0.54 1 calc R U P A 1
C53A C 0.8388(5) 0.608(5) 0.6693(14) 0.051(7) Uani 0.54 1 d . . P A 1
H53A H 0.855109 0.667115 0.650106 0.061 Uiso 0.54 1 calc R U P A 1
H53B H 0.842017 0.633163 0.717638 0.061 Uiso 0.54 1 calc R U P A 1
C52A C 0.8399(10) 0.426(5) 0.658(3) 0.064(11) Uani 0.54 1 d . . P A 1
H52A H 0.853128 0.368620 0.695927 0.077 Uiso 0.54 1 calc R U P A 1
H52B H 0.848065 0.401407 0.616603 0.077 Uiso 0.54 1 calc R U P A 1
C51A C 0.8057(8) 0.372(5) 0.6501(18) 0.060(7) Uani 0.54 1 d . U P A 1
H51A H 0.800209 0.292849 0.612222 0.071 Uiso 0.54 1 calc R U P A 1
H51B H 0.802316 0.314560 0.691251 0.071 Uiso 0.54 1 calc R U P A 1
O15B O 0.7898(5) 0.554(4) 0.6884(16) 0.076(7) Uani 0.46 1 d . . P A 2
C51B C 0.8177(10) 0.646(5) 0.6766(18) 0.072(12) Uani 0.46 1 d . . P A 2
H51C H 0.827805 0.708714 0.716926 0.086 Uiso 0.46 1 calc R U P A 2
H51D H 0.812302 0.725527 0.638791 0.086 Uiso 0.46 1 calc R U P A 2
C52B C 0.8390(13) 0.501(8) 0.660(2) 0.068(17) Uani 0.46 1 d . . P A 2
H52C H 0.852366 0.538904 0.628490 0.082 Uiso 0.46 1 calc R U P A 2
H52D H 0.852443 0.455986 0.700785 0.082 Uiso 0.46 1 calc R U P A 2
C53B C 0.8156(10) 0.375(6) 0.629(2) 0.063(9) Uani 0.46 1 d . U P A 2
H53C H 0.809944 0.394458 0.579890 0.076 Uiso 0.46 1 calc R U P A 2
H53D H 0.824160 0.260027 0.636502 0.076 Uiso 0.46 1 calc R U P A 2
C54B C 0.7886(9) 0.396(5) 0.659(2) 0.069(7) Uani 0.46 1 d . U P A 2
H54C H 0.769266 0.385215 0.625124 0.082 Uiso 0.46 1 calc R U P A 2
H54D H 0.788467 0.308351 0.693538 0.082 Uiso 0.46 1 calc R U P A 2
O16B O 0.7511(8) 0.407(4) 0.8405(17) 0.088(10) Uani 0.44 1 d D . P A 2
C55B C 0.7659(10) 0.459(7) 0.9025(19) 0.084(9) Uani 0.44 1 d D U P A 2
H55C H 0.760042 0.576094 0.910731 0.101 Uiso 0.44 1 calc R U P A 2
H55D H 0.788889 0.453128 0.906095 0.101 Uiso 0.44 1 calc R U P A 2
C56B C 0.7556(17) 0.342(8) 0.952(2) 0.082(9) Uani 0.44 1 d D U P A 2
H56C H 0.740076 0.395998 0.975133 0.099 Uiso 0.44 1 calc R U P A 2
H56D H 0.773635 0.302621 0.986055 0.099 Uiso 0.44 1 calc R U P A 2
C57B C 0.741(2) 0.200(9) 0.908(3) 0.080(9) Uani 0.44 1 d D U P A 2
H57C H 0.752980 0.094474 0.920691 0.095 Uiso 0.44 1 calc R U P A 2
H57D H 0.719323 0.182447 0.912886 0.095 Uiso 0.44 1 calc R U P A 2
C58B C 0.7420(13) 0.240(5) 0.836(3) 0.088(10) Uani 0.44 1 d D U P A 2
H58C H 0.757478 0.169328 0.818435 0.106 Uiso 0.44 1 calc R U P A 2
H58D H 0.721188 0.225909 0.806783 0.106 Uiso 0.44 1 calc R U P A 2
O14A O 0.7273(7) 0.806(4) 0.6230(14) 0.085(7) Uani 0.56 1 d . U P A 1
C47A C 0.7212(7) 0.982(3) 0.6271(15) 0.063(7) Uani 0.56 1 d . . P A 1
H47A H 0.734316 1.030920 0.667571 0.075 Uiso 0.56 1 calc R U P A 1
H47B H 0.698920 1.001360 0.629022 0.075 Uiso 0.56 1 calc R U P A 1
C48A C 0.7293(8) 1.063(5) 0.5636(15) 0.068(9) Uani 0.56 1 d . . P A 1
H48A H 0.710122 1.085104 0.529813 0.082 Uiso 0.56 1 calc R U P A 1
H48B H 0.740792 1.170312 0.574225 0.082 Uiso 0.56 1 calc R U P A 1
C49A C 0.7492(7) 0.935(6) 0.5398(18) 0.091(11) Uani 0.56 1 d . . P A 1
H49A H 0.771330 0.945991 0.562332 0.109 Uiso 0.56 1 calc R U P A 1
H49B H 0.747804 0.941739 0.490858 0.109 Uiso 0.56 1 calc R U P A 1
C50A C 0.7350(8) 0.776(5) 0.5593(16) 0.081(7) Uani 0.56 1 d . U P A 1
H50A H 0.716031 0.746854 0.526227 0.097 Uiso 0.56 1 calc R U P A 1
H50B H 0.750141 0.681898 0.561799 0.097 Uiso 0.56 1 calc R U P A 1
O14B O 0.7308(10) 0.836(5) 0.6570(17) 0.093(8) Uani 0.44 1 d . U P A 2
C47B C 0.7170(16) 0.804(9) 0.596(3) 0.093(8) Uani 0.44 1 d . U P A 2
H47C H 0.694094 0.803930 0.594407 0.111 Uiso 0.44 1 calc R U P A 2
H47D H 0.722939 0.688679 0.584676 0.111 Uiso 0.44 1 calc R U P A 2
C48B C 0.7239(14) 0.920(7) 0.545(3) 0.099(10) Uani 0.44 1 d . U P A 2
H48C H 0.704802 0.973165 0.519841 0.118 Uiso 0.44 1 calc R U P A 2
H48D H 0.735658 0.864341 0.514177 0.118 Uiso 0.44 1 calc R U P A 2
C49B C 0.7441(14) 1.043(6) 0.591(2) 0.081(12) Uani 0.44 1 d . . P A 2
H49C H 0.765658 1.041568 0.582251 0.098 Uiso 0.44 1 calc R U P A 2
H49D H 0.735668 1.158445 0.582252 0.098 Uiso 0.44 1 calc R U P A 2
C50B C 0.7450(13) 1.002(6) 0.661(2) 0.091(11) Uani 0.44 1 d . U P A 2
H50C H 0.732666 1.083970 0.681936 0.110 Uiso 0.44 1 calc R U P A 2
H50D H 0.766716 0.999582 0.686293 0.110 Uiso 0.44 1 calc R U P A 2
O13A O 0.7029(5) 0.636(3) 0.7965(17) 0.102(8) Uani 0.56 1 d D U P A 1
C46A C 0.7025(8) 0.818(4) 0.8052(19) 0.092(8) Uani 0.56 1 d D U P A 1
H46A H 0.694951 0.875717 0.762143 0.110 Uiso 0.56 1 calc R U P A 1
H46B H 0.723604 0.861074 0.824945 0.110 Uiso 0.56 1 calc R U P A 1
C45A C 0.6805(8) 0.840(5) 0.8514(19) 0.087(8) Uani 0.56 1 d D U P A 1
H45A H 0.669686 0.950322 0.844398 0.105 Uiso 0.56 1 calc R U P A 1
H45B H 0.691344 0.831461 0.898496 0.105 Uiso 0.56 1 calc R U P A 1
C44A C 0.6582(6) 0.699(4) 0.8328(14) 0.075(6) Uani 0.56 1 d D U P A 1
H44A H 0.641627 0.731197 0.794590 0.089 Uiso 0.56 1 calc R U P A 1
H44B H 0.648172 0.668709 0.870940 0.089 Uiso 0.56 1 calc R U P A 1
C43A C 0.6768(6) 0.553(4) 0.8143(15) 0.066(6) Uani 0.56 1 d D U P A 1
H43A H 0.683370 0.476000 0.852628 0.079 Uiso 0.56 1 calc R U P A 1
H43B H 0.664870 0.488733 0.776266 0.079 Uiso 0.56 1 calc R U P A 1
O13B O 0.6876(6) 0.734(4) 0.7734(11) 0.071(7) Uani 0.44 1 d D U P A 2
C46B C 0.6685(11) 0.613(6) 0.8001(17) 0.081(9) Uani 0.44 1 d D U P A 2
H46C H 0.674367 0.498281 0.788172 0.097 Uiso 0.44 1 calc R U P A 2
H46D H 0.646262 0.631416 0.779769 0.097 Uiso 0.44 1 calc R U P A 2
C45B C 0.6725(10) 0.627(6) 0.8734(18) 0.088(8) Uani 0.44 1 d D U P A 2
H45C H 0.677534 0.516814 0.895612 0.106 Uiso 0.44 1 calc R U P A 2
H45D H 0.653750 0.675115 0.887175 0.106 Uiso 0.44 1 calc R U P A 2
C44B C 0.6997(10) 0.745(5) 0.887(2) 0.094(9) Uani 0.44 1 d D U P A 2
H44C H 0.700327 0.808729 0.928961 0.113 Uiso 0.44 1 calc R U P A 2
H44D H 0.719878 0.685439 0.888908 0.113 Uiso 0.44 1 calc R U P A 2
C43B C 0.6922(11) 0.855(5) 0.8276(18) 0.084(9) Uani 0.44 1 d D U P A 2
H43C H 0.672947 0.921212 0.827962 0.101 Uiso 0.44 1 calc R U P A 2
H43D H 0.709651 0.932675 0.824622 0.101 Uiso 0.44 1 calc R U P A 2
O17 O 0.9915(3) 1.0183(16) 0.9949(7) 0.034(3) Uani 0.5 1 d D U P C -1
C59 C 1.0108(5) 0.915(3) 0.9543(12) 0.039(5) Uani 0.5 1 d D U P C -1
H59A H 1.031484 0.880399 0.979800 0.046 Uiso 0.5 1 calc R U P C -1
H59B H 1.012748 0.967422 0.911261 0.046 Uiso 0.5 1 calc R U P C -1
C60 C 0.9859(4) 0.777(2) 0.9478(7) 0.031(3) Uani 0.5 1 d D U P C -1
H60A H 0.992960 0.671699 0.929092 0.037 Uiso 0.5 1 calc R U P C -1
H60B H 0.965793 0.813318 0.920150 0.037 Uiso 0.5 1 calc R U P C -1
C61 C 0.9834(4) 0.756(2) 1.0215(7) 0.030(3) Uani 0.5 1 d D U P C -1
H61A H 0.961245 0.746862 1.026132 0.037 Uiso 0.5 1 calc R U P C -1
H61B H 0.994664 0.653444 1.040548 0.037 Uiso 0.5 1 calc R U P C -1
C62 C 0.9983(8) 0.912(2) 1.0564(8) 0.043(6) Uani 0.5 1 d D U P C -1
H62A H 0.987586 0.951612 1.092201 0.052 Uiso 0.5 1 calc R U P C -1
H62B H 1.021018 0.898179 1.073905 0.052 Uiso 0.5 1 calc R U P C -1
H2A H 0.609(2) 0.632(16) 0.673(5) 0.04(3) Uiso 1 1 d D . . . .
H3A H 0.872(3) 0.571(16) 0.818(5) 0.05(3) Uiso 1 1 d D . . . .
H2B H 0.654(2) 0.666(17) 0.650(6) 0.06(4) Uiso 1 1 d D . . . .
H1A H 0.5532(16) 1.13(2) 0.769(7) 0.07(4) Uiso 1 1 d D . . . .
H1B H 0.523(3) 1.165(16) 0.842(3) 0.05(4) Uiso 1 1 d D . . . .
H3B H 0.833(2) 0.526(13) 0.859(6) 0.05(3) Uiso 1 1 d D . . . .


_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 Mo2 3.1826(10) . ?
Mo1 P1 2.375(2) . ?
Mo1 C3 2.322(11) . ?
Mo1 C5 2.372(8) . ?
Mo1 C4 2.331(9) . ?
Mo1 C6 2.377(9) . ?
Mo1 C7 2.345(9) . ?
Mo1 C2 1.939(9) . ?
Mo1 C1 1.889(9) . ?
Mo2 P1 2.378(2) . ?
Mo2 C10 2.313(10) . ?
Mo2 C11 2.340(11) . ?
Mo2 C13 2.377(8) . ?
Mo2 C8 1.972(11) . ?
Mo2 C12 2.385(11) . ?
Mo2 C9 1.893(10) . ?
Mo2 C14 2.353(11) . ?
Mo4 Mo3 3.1704(11) . ?
Mo4 P2 2.365(3) . ?
Mo4 C23 1.956(10) . ?
Mo4 C22 1.906(10) . ?
Mo4 C24 2.381(10) . ?
Mo4 C25 2.365(8) . ?
Mo4 C27 2.310(12) . ?
Mo4 C26 2.324(9) . ?
Mo4 C28 2.337(12) . ?
Mo3 P2 2.378(2) . ?
Mo3 C15 1.902(13) . ?
Mo3 C21 2.337(11) . ?
Mo3 C16 1.955(11) . ?
Mo3 C19 2.387(11) . ?
Mo3 C20 2.362(13) . ?
Mo3 C17 2.322(11) . ?
Mo3 C18 2.348(11) . ?
Mo6 Mo5 3.1741(11) . ?
Mo6 P3 2.370(3) . ?
Mo6 C36 1.927(12) . ?
Mo6 C37A 1.99(2) . ?
Mo6 C41A 2.35(2) . ?
Mo6 C40A 2.43(3) . ?
Mo6 C42A 2.33(3) . ?
Mo6 C38A 2.32(3) . ?
Mo6 C39A 2.37(3) . ?
Mo6 C38B 2.31(4) . ?
Mo6 C42B 2.33(3) . ?
Mo6 C41B 2.36(3) . ?
Mo6 C40B 2.33(3) . ?
Mo6 C39B 2.32(3) . ?
Mo6 C37B 1.79(3) . ?
Mo5 P3 2.355(4) . ?
Mo5 C34 2.309(12) . ?
Mo5 C33 2.318(13) . ?
Mo5 C32 2.367(11) . ?
Mo5 C31 2.377(12) . ?
Mo5 C35 2.319(11) . ?
Mo5 C30 1.954(15) . ?
Mo5 C29A 1.91(3) . ?
Mo5 C29B 1.95(4) . ?
K2 O5 2.797(9) 2_656 ?
K2 O5 2.797(9) . ?
K2 O4 2.751(7) 1_545 ?
K2 O4 2.751(7) 2_646 ?
K2 O6 3.116(8) 2_656 ?
K2 O6 3.116(8) . ?
K2 O3 3.219(7) . ?
K2 O3 3.219(7) 2_656 ?
K1 O5 2.757(8) . ?
K1 O5 2.757(8) 2_656 ?
K1 O4 2.820(7) 2_656 ?
K1 O4 2.820(7) . ?
K1 O6 3.194(7) 2_666 ?
K1 O6 3.194(7) 1_565 ?
K1 O3 3.112(8) 2_656 ?
K1 O3 3.112(8) . ?
P1 H1A 1.40(3) . ?
P1 H1B 1.40(3) . ?
K4 O1 2.828(9) 3 ?
K4 O1 2.673(8) 4_657 ?
K4 O2 2.971(9) 3 ?
K4 O11 2.748(9) . ?
K4 C2 3.394(9) 3 ?
K4 O12A 2.893(18) 1_565 ?
K4 O12B 2.366(15) 1_565 ?
K4 O17 2.481(12) . ?
P2 H2A 1.40(3) . ?
P2 H2B 1.39(3) . ?
P3 H3A 1.40(3) . ?
P3 H3B 1.40(3) . ?
K3A O7 2.562(11) . ?
K3A O9A 2.70(2) . ?
K3A O16A 2.80(3) . ?
K3A O15A 2.72(2) . ?
K3A O14A 2.76(3) . ?
K3A O13A 2.69(2) . ?
O5 C15 1.199(15) . ?
O4 C9 1.196(12) . ?
O1 C1 1.185(11) . ?
O6 C16 1.171(13) . ?
O2 C2 1.181(12) . ?
O7 C22 1.189(14) . ?
O7 K3B 2.879(13) . ?
O8 C23 1.168(13) . ?
O3 C8 1.157(13) . ?
O11 C36 1.187(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(15) . ?
C3 C7 1.418(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.417(14) . ?
C5 C6 1.410(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(18) . ?
C10 C14 1.420(17) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.409(16) . ?
C21 H21 0.9500 . ?
C21 C20 1.37(2) . ?
C21 C17 1.433(19) . ?
C7 H7 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.408(16) . ?
C24 C28 1.42(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.411(15) . ?
C34 H34 0.9500 . ?
C34 C33 1.407(18) . ?
C34 C35 1.418(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.428(16) . ?
C13 H13 0.9500 . ?
C13 C12 1.40(2) . ?
C13 C14 1.419(16) . ?
C27 H27 0.9500 . ?
C27 C26 1.401(17) . ?
C27 C28 1.435(16) . ?
C12 H12 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.40(2) . ?
C19 C18 1.416(18) . ?
C20 H20 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.40(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.414(17) . ?
C26 H26 0.9500 . ?
C31 H31 0.9500 . ?
C31 C35 1.39(2) . ?
O10 C30 1.159(18) . ?
C37A O12A 1.19(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.40(2) . ?
C28 H28 0.9500 . ?
C35 H35 0.9500 . ?
C14 H14 0.9500 . ?
O9B K3B 2.77(3) . ?
O9B C29B 1.17(4) . ?
C18 H18 0.9500 . ?
C41A H41A 0.9500 . ?
C41A C40A 1.43(4) . ?
C41A C42A 1.45(5) . ?
C40A H40A 0.9500 . ?
C40A C39A 1.47(4) . ?
C42A H42A 0.9500 . ?
C42A C38A 1.43(5) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.46(4) . ?
C39A H39A 0.9500 . ?
K3B O15B 2.68(2) . ?
K3B O16B 2.62(4) . ?
K3B O14B 2.40(4) . ?
K3B O13B 2.62(3) . ?
O9A C29A 1.17(3) . ?
C38B H38B 0.9500 . ?
C38B C42B 1.40(6) . ?
C38B C39B 1.41(6) . ?
C42B H42B 0.9500 . ?
C42B C41B 1.31(6) . ?
C41B H41B 0.9500 . ?
C41B C40B 1.33(5) . ?
C40B H40B 0.9500 . ?
C40B C39B 1.29(6) . ?
C39B H39B 0.9500 . ?
C37B O12B 1.20(3) . ?
O16A C55A 1.37(2) . ?
O16A C58A 1.37(2) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C55A C56A 1.51(3) . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C56A C57A 1.51(2) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
C57A C58A 1.50(3) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
O15A C54A 1.44(3) . ?
O15A C51A 1.41(4) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C54A C53A 1.52(3) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C52A 1.47(5) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C51A 1.53(5) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
O15B C51B 1.47(5) . ?
O15B C54B 1.39(4) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C52B 1.56(6) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C52B C53B 1.48(7) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C53B C54B 1.44(5) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
O16B C55B 1.37(3) . ?
O16B C58B 1.38(3) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C55B C56B 1.51(3) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C56B C57B 1.51(3) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57B C58B 1.51(3) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
O14A C47A 1.43(4) . ?
O14A C50A 1.42(4) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.55(4) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.48(5) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.49(6) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
O14B C47B 1.30(6) . ?
O14B C50B 1.45(6) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C47B C48B 1.46(8) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C49B 1.52(7) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C50B 1.45(6) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
O13A C46A 1.45(3) . ?
O13A C43A 1.42(2) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C45A 1.48(2) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C44A 1.48(2) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C43A 1.51(2) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
O13B C46B 1.44(3) . ?
O13B C43B 1.45(3) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C45B 1.48(2) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C44B 1.50(3) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C43B 1.48(3) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
O17 C59 1.527(17) . ?
O17 C62 1.497(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.532(16) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.536(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.513(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 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
P1 Mo1 Mo2 48.00(6) . . ?
P1 Mo1 C6 101.8(3) . . ?
C3 Mo1 Mo2 148.6(2) . . ?
C3 Mo1 P1 148.4(3) . . ?
C3 Mo1 C5 58.6(4) . . ?
C3 Mo1 C4 35.2(4) . . ?
C3 Mo1 C6 58.2(4) . . ?
C3 Mo1 C7 35.4(3) . . ?
C5 Mo1 Mo2 114.4(3) . . ?
C5 Mo1 P1 90.7(3) . . ?
C5 Mo1 C6 34.5(3) . . ?
C4 Mo1 Mo2 149.4(2) . . ?
C4 Mo1 P1 114.4(3) . . ?
C4 Mo1 C5 35.1(3) . . ?
C4 Mo1 C6 57.7(3) . . ?
C4 Mo1 C7 58.3(3) . . ?
C6 Mo1 Mo2 97.9(3) . . ?
C7 Mo1 Mo2 113.4(3) . . ?
C7 Mo1 P1 135.7(3) . . ?
C7 Mo1 C5 58.1(4) . . ?
C7 Mo1 C6 34.7(4) . . ?
C2 Mo1 Mo2 72.4(3) . . ?
C2 Mo1 P1 108.5(3) . . ?
C2 Mo1 C3 103.1(4) . . ?
C2 Mo1 C5 156.3(4) . . ?
C2 Mo1 C4 135.3(4) . . ?
C2 Mo1 C6 124.6(4) . . ?
C2 Mo1 C7 98.2(4) . . ?
C1 Mo1 Mo2 106.7(3) . . ?
C1 Mo1 P1 83.8(3) . . ?
C1 Mo1 C3 102.7(4) . . ?
C1 Mo1 C5 117.9(4) . . ?
C1 Mo1 C4 93.6(4) . . ?
C1 Mo1 C6 150.8(4) . . ?
C1 Mo1 C7 136.9(4) . . ?
C1 Mo1 C2 78.8(4) . . ?
P1 Mo2 Mo1 47.93(6) . . ?
P1 Mo2 C12 90.3(3) . . ?
C10 Mo2 Mo1 148.1(3) . . ?
C10 Mo2 P1 148.0(3) . . ?
C10 Mo2 C11 35.1(4) . . ?
C10 Mo2 C13 57.8(4) . . ?
C10 Mo2 C12 58.5(4) . . ?
C10 Mo2 C14 35.4(4) . . ?
C11 Mo2 Mo1 149.8(3) . . ?
C11 Mo2 P1 114.5(3) . . ?
C11 Mo2 C13 57.4(4) . . ?
C11 Mo2 C12 35.2(4) . . ?
C11 Mo2 C14 58.6(4) . . ?
C13 Mo2 Mo1 98.2(3) . . ?
C13 Mo2 P1 101.0(3) . . ?
C13 Mo2 C12 34.1(5) . . ?
C8 Mo2 Mo1 71.3(3) . . ?
C8 Mo2 P1 109.0(3) . . ?
C8 Mo2 C10 102.8(4) . . ?
C8 Mo2 C11 135.4(4) . . ?
C8 Mo2 C13 123.2(5) . . ?
C8 Mo2 C12 154.8(4) . . ?
C8 Mo2 C14 96.5(4) . . ?
C12 Mo2 Mo1 114.6(3) . . ?
C9 Mo2 Mo1 110.4(3) . . ?
C9 Mo2 P1 86.5(3) . . ?
C9 Mo2 C10 99.6(4) . . ?
C9 Mo2 C11 89.7(4) . . ?
C9 Mo2 C13 146.5(4) . . ?
C9 Mo2 C8 83.5(4) . . ?
C9 Mo2 C12 114.4(5) . . ?
C9 Mo2 C14 134.2(4) . . ?
C14 Mo2 Mo1 112.9(3) . . ?
C14 Mo2 P1 134.8(3) . . ?
C14 Mo2 C13 34.9(4) . . ?
C14 Mo2 C12 58.4(4) . . ?
P2 Mo4 Mo3 48.22(6) . . ?
P2 Mo4 C24 102.4(4) . . ?
C23 Mo4 Mo3 71.7(3) . . ?
C23 Mo4 P2 111.0(3) . . ?
C23 Mo4 C24 118.9(5) . . ?
C23 Mo4 C25 151.4(5) . . ?
C23 Mo4 C27 101.9(4) . . ?
C23 Mo4 C26 135.7(4) . . ?
C23 Mo4 C28 93.6(4) . . ?
C22 Mo4 Mo3 104.3(3) . . ?
C22 Mo4 P2 83.0(3) . . ?
C22 Mo4 C23 82.3(4) . . ?
C22 Mo4 C24 153.1(4) . . ?
C22 Mo4 C25 120.5(4) . . ?
C22 Mo4 C27 102.9(4) . . ?
C22 Mo4 C26 95.5(4) . . ?
C22 Mo4 C28 137.0(5) . . ?
C24 Mo4 Mo3 98.5(3) . . ?
C25 Mo4 Mo3 114.1(3) . . ?
C25 Mo4 P2 90.2(3) . . ?
C25 Mo4 C24 34.5(4) . . ?
C27 Mo4 Mo3 150.9(3) . . ?
C27 Mo4 P2 147.1(3) . . ?
C27 Mo4 C24 58.8(4) . . ?
C27 Mo4 C25 58.6(4) . . ?
C27 Mo4 C26 35.2(4) . . ?
C27 Mo4 C28 36.0(4) . . ?
C26 Mo4 Mo3 148.9(3) . . ?
C26 Mo4 P2 112.7(3) . . ?
C26 Mo4 C24 58.0(3) . . ?
C26 Mo4 C25 35.0(4) . . ?
C26 Mo4 C28 58.6(4) . . ?
C28 Mo4 Mo3 115.0(3) . . ?
C28 Mo4 P2 136.7(4) . . ?
C28 Mo4 C24 34.9(5) . . ?
C28 Mo4 C25 58.1(4) . . ?
P2 Mo3 Mo4 47.87(6) . . ?
P2 Mo3 C19 99.1(3) . . ?
C15 Mo3 Mo4 112.5(3) . . ?
C15 Mo3 P2 87.4(3) . . ?
C15 Mo3 C21 91.3(5) . . ?
C15 Mo3 C16 83.0(5) . . ?
C15 Mo3 C19 147.7(5) . . ?
C15 Mo3 C20 115.2(6) . . ?
C15 Mo3 C17 100.0(5) . . ?
C15 Mo3 C18 134.1(5) . . ?
C21 Mo3 Mo4 145.3(4) . . ?
C21 Mo3 P2 112.2(3) . . ?
C21 Mo3 C19 56.9(6) . . ?
C21 Mo3 C20 34.0(6) . . ?
C21 Mo3 C18 57.6(5) . . ?
C16 Mo3 Mo4 72.2(3) . . ?
C16 Mo3 P2 108.7(3) . . ?
C16 Mo3 C21 138.3(4) . . ?
C16 Mo3 C19 123.5(5) . . ?
C16 Mo3 C20 155.9(4) . . ?
C16 Mo3 C17 104.5(5) . . ?
C16 Mo3 C18 98.5(4) . . ?
C19 Mo3 Mo4 94.7(3) . . ?
C20 Mo3 Mo4 111.4(4) . . ?
C20 Mo3 P2 88.6(3) . . ?
C20 Mo3 C19 34.4(5) . . ?
C17 Mo3 Mo4 146.4(4) . . ?
C17 Mo3 P2 146.5(4) . . ?
C17 Mo3 C21 35.8(5) . . ?
C17 Mo3 C19 58.4(5) . . ?
C17 Mo3 C20 58.7(5) . . ?
C17 Mo3 C18 35.0(5) . . ?
C18 Mo3 Mo4 111.5(4) . . ?
C18 Mo3 P2 133.2(4) . . ?
C18 Mo3 C19 34.8(4) . . ?
C18 Mo3 C20 57.6(5) . . ?
P3 Mo6 Mo5 47.61(9) . . ?
P3 Mo6 C40A 101.7(8) . . ?
C36 Mo6 Mo5 70.3(3) . . ?
C36 Mo6 P3 108.8(3) . . ?
C36 Mo6 C37A 77.3(8) . . ?
C36 Mo6 C41A 94.9(8) . . ?
C36 Mo6 C40A 119.1(10) . . ?
C36 Mo6 C42A 102.3(9) . . ?
C36 Mo6 C38A 136.1(9) . . ?
C36 Mo6 C39A 153.1(9) . . ?
C36 Mo6 C38B 148.0(11) . . ?
C36 Mo6 C42B 113.7(13) . . ?
C36 Mo6 C41B 94.6(11) . . ?
C36 Mo6 C40B 105.3(12) . . ?
C36 Mo6 C39B 136.8(12) . . ?
C37A Mo6 Mo5 103.1(5) . . ?
C37A Mo6 P3 85.4(6) . . ?
C37A Mo6 C41A 137.1(11) . . ?
C37A Mo6 C40A 157.7(10) . . ?
C37A Mo6 C42A 103.6(12) . . ?
C37A Mo6 C38A 97.4(11) . . ?
C37A Mo6 C39A 124.3(12) . . ?
C41A Mo6 Mo5 113.8(9) . . ?
C41A Mo6 P3 135.8(9) . . ?
C41A Mo6 C40A 34.8(9) . . ?
C41A Mo6 C39A 58.6(10) . . ?
C40A Mo6 Mo5 97.0(7) . . ?
C42A Mo6 Mo5 149.8(11) . . ?
C42A Mo6 P3 148.9(9) . . ?
C42A Mo6 C41A 36.2(11) . . ?
C42A Mo6 C40A 60.0(11) . . ?
C42A Mo6 C39A 59.8(11) . . ?
C38A Mo6 Mo5 150.2(9) . . ?
C38A Mo6 P3 114.2(9) . . ?
C38A Mo6 C41A 59.5(12) . . ?
C38A Mo6 C40A 60.3(12) . . ?
C38A Mo6 C42A 35.8(11) . . ?
C38A Mo6 C39A 36.4(10) . . ?
C39A Mo6 Mo5 114.0(8) . . ?
C39A Mo6 P3 90.3(7) . . ?
C39A Mo6 C40A 35.8(11) . . ?
C38B Mo6 Mo5 135.5(12) . . ?
C38B Mo6 P3 103.2(10) . . ?
C38B Mo6 C42B 35.0(14) . . ?
C38B Mo6 C41B 55.0(14) . . ?
C38B Mo6 C40B 55.8(15) . . ?
C38B Mo6 C39B 35.5(15) . . ?
C42B Mo6 Mo5 160.4(12) . . ?
C42B Mo6 P3 136.8(13) . . ?
C42B Mo6 C41B 32.5(15) . . ?
C42B Mo6 C40B 55.8(15) . . ?
C41B Mo6 Mo5 131.1(14) . . ?
C41B Mo6 P3 149.9(10) . . ?
C40B Mo6 Mo5 104.7(10) . . ?
C40B Mo6 P3 119.4(12) . . ?
C40B Mo6 C41B 33.0(13) . . ?
C39B Mo6 Mo5 105.3(10) . . ?
C39B Mo6 P3 95.3(9) . . ?
C39B Mo6 C42B 57.9(15) . . ?
C39B Mo6 C41B 54.7(14) . . ?
C39B Mo6 C40B 32.3(14) . . ?
C37B Mo6 Mo5 107.1(9) . . ?
C37B Mo6 P3 76.3(9) . . ?
C37B Mo6 C36 95.9(10) . . ?
C37B Mo6 C38B 92.8(15) . . ?
C37B Mo6 C42B 91.8(15) . . ?
C37B Mo6 C41B 120.9(16) . . ?
C37B Mo6 C40B 146.3(13) . . ?
C37B Mo6 C39B 125.1(16) . . ?
P3 Mo5 Mo6 47.99(8) . . ?
P3 Mo5 C32 102.4(4) . . ?
P3 Mo5 C31 91.7(3) . . ?
C34 Mo5 Mo6 146.3(3) . . ?
C34 Mo5 P3 149.2(4) . . ?
C34 Mo5 C33 35.4(5) . . ?
C34 Mo5 C32 58.1(5) . . ?
C34 Mo5 C31 58.4(5) . . ?
C34 Mo5 C35 35.7(5) . . ?
C33 Mo5 Mo6 111.0(3) . . ?
C33 Mo5 P3 136.0(4) . . ?
C33 Mo5 C32 34.7(5) . . ?
C33 Mo5 C31 58.2(5) . . ?
C33 Mo5 C35 58.7(4) . . ?
C32 Mo5 Mo6 95.2(3) . . ?
C32 Mo5 C31 34.7(4) . . ?
C31 Mo5 Mo6 112.5(4) . . ?
C35 Mo5 Mo6 147.0(4) . . ?
C35 Mo5 P3 114.7(4) . . ?
C35 Mo5 C32 57.7(5) . . ?
C35 Mo5 C31 34.5(5) . . ?
C30 Mo5 Mo6 74.3(4) . . ?
C30 Mo5 P3 109.3(5) . . ?
C30 Mo5 C34 101.5(6) . . ?
C30 Mo5 C33 96.0(6) . . ?
C30 Mo5 C32 122.5(6) . . ?
C30 Mo5 C31 154.1(6) . . ?
C30 Mo5 C35 134.6(6) . . ?
C29A Mo5 Mo6 109.3(12) . . ?
C29A Mo5 P3 78.1(10) . . ?
C29A Mo5 C34 104.0(13) . . ?
C29A Mo5 C33 139.2(12) . . ?
C29A Mo5 C32 144.7(12) . . ?
C29A Mo5 C31 110.5(11) . . ?
C29A Mo5 C35 89.6(13) . . ?
C29A Mo5 C30 89.1(11) . . ?
C29B Mo5 Mo6 111.7(16) . . ?
C29B Mo5 P3 90.1(13) . . ?
C29B Mo5 C34 98.9(16) . . ?
C29B Mo5 C33 131.8(15) . . ?
C29B Mo5 C32 151.6(17) . . ?
C29B Mo5 C31 121.0(15) . . ?
C29B Mo5 C35 93.9(17) . . ?
C29B Mo5 C30 75.3(14) . . ?
O5 K2 O5 87.9(3) . 2_656 ?
O5 K2 O6 87.2(2) . . ?
O5 K2 O6 159.8(2) . 2_656 ?
O5 K2 O6 159.8(2) 2_656 . ?
O5 K2 O6 87.2(2) 2_656 2_656 ?
O5 K2 O3 62.0(2) 2_656 . ?
O5 K2 O3 62.8(2) 2_656 2_656 ?
O5 K2 O3 62.0(2) . 2_656 ?
O5 K2 O3 62.8(2) . . ?
O4 K2 O5 107.4(2) 1_545 . ?
O4 K2 O5 107.4(2) 2_646 2_656 ?
O4 K2 O5 135.8(2) 2_646 . ?
O4 K2 O5 135.8(2) 1_545 2_656 ?
O4 K2 O4 90.3(3) 2_646 1_545 ?
O4 K2 O6 64.3(2) 2_646 2_656 ?
O4 K2 O6 64.08(19) 2_646 . ?
O4 K2 O6 64.3(2) 1_545 . ?
O4 K2 O6 64.08(19) 1_545 2_656 ?
O4 K2 O3 160.43(19) 2_646 . ?
O4 K2 O3 88.0(2) 2_646 2_656 ?
O4 K2 O3 160.43(19) 1_545 2_656 ?
O4 K2 O3 88.0(2) 1_545 . ?
O6 K2 O6 103.6(3) 2_656 . ?
O6 K2 O3 131.40(17) 2_656 2_656 ?
O6 K2 O3 97.70(19) 2_656 . ?
O6 K2 O3 97.70(19) . 2_656 ?
O6 K2 O3 131.39(17) . . ?
O3 K2 O3 99.9(3) 2_656 . ?
O5 K1 O5 89.5(4) . 2_656 ?
O5 K1 O4 107.8(2) . . ?
O5 K1 O4 107.8(2) 2_656 2_656 ?
O5 K1 O4 136.0(2) . 2_656 ?
O5 K1 O4 136.0(2) 2_656 . ?
O5 K1 O6 88.1(2) . 1_565 ?
O5 K1 O6 160.74(19) . 2_666 ?
O5 K1 O6 88.1(2) 2_656 2_666 ?
O5 K1 O6 160.74(19) 2_656 1_565 ?
O5 K1 O3 64.7(2) . . ?
O5 K1 O3 64.8(2) 2_656 2_656 ?
O5 K1 O3 63.9(2) 2_656 . ?
O5 K1 O3 63.9(2) . 2_656 ?
O4 K1 O4 87.5(3) . 2_656 ?
O4 K1 O6 62.47(19) . 1_565 ?
O4 K1 O6 62.47(19) 2_656 2_666 ?
O4 K1 O6 62.3(2) . 2_666 ?
O4 K1 O6 62.3(2) 2_656 1_565 ?
O4 K1 O3 87.01(19) . . ?
O4 K1 O3 87.01(19) 2_656 2_656 ?
O4 K1 O3 159.06(19) . 2_656 ?
O4 K1 O3 159.07(19) 2_656 . ?
O6 K1 O6 100.2(3) 1_565 2_666 ?
O3 K1 O6 131.14(18) 2_656 2_666 ?
O3 K1 O6 97.23(19) . 2_666 ?
O3 K1 O6 97.23(19) 2_656 1_565 ?
O3 K1 O6 131.14(18) . 1_565 ?
O3 K1 O3 104.7(3) . 2_656 ?
Mo1 P1 Mo2 84.07(8) . . ?
Mo1 P1 H1A 105(7) . . ?
Mo1 P1 H1B 110(6) . . ?
Mo2 P1 H1A 128(6) . . ?
Mo2 P1 H1B 121(5) . . ?
H1A P1 H1B 104(8) . . ?
O1 K4 O1 73.9(2) 4_657 3 ?
O1 K4 O2 156.4(2) 4_657 3 ?
O1 K4 O2 82.6(2) 3 3 ?
O1 K4 O11 91.0(2) 4_657 . ?
O1 K4 C2 136.7(2) 4_657 3 ?
O1 K4 C2 62.8(2) 3 3 ?
O1 K4 O12A 76.1(4) 4_657 1_565 ?
O1 K4 O12A 82.1(3) 3 1_565 ?
O2 K4 C2 20.0(2) 3 3 ?
O11 K4 O1 151.9(3) . 3 ?
O11 K4 O2 109.5(3) . 3 ?
O11 K4 C2 128.1(3) . 3 ?
O11 K4 O12A 117.7(4) . 1_565 ?
O12A K4 O2 103.0(3) 1_565 3 ?
O12A K4 C2 96.7(3) 1_565 3 ?
O12B K4 O11 102.3(5) 1_565 . ?
O17 K4 O1 74.6(4) . 4_657 ?
O17 K4 O1 76.0(4) . 3 ?
O17 K4 O2 98.1(4) . 3 ?
O17 K4 O11 77.3(4) . . ?
O17 K4 C2 94.6(4) . 3 ?
O17 K4 O12A 147.2(4) . 1_565 ?
Mo4 P2 Mo3 83.91(8) . . ?
Mo4 P2 H2A 112(5) . . ?
Mo4 P2 H2B 116(6) . . ?
Mo3 P2 H2A 119(5) . . ?
Mo3 P2 H2B 127(6) . . ?
H2A P2 H2B 99(8) . . ?
Mo6 P3 H3A 127(5) . . ?
Mo6 P3 H3B 116(5) . . ?
Mo5 P3 Mo6 84.41(11) . . ?
Mo5 P3 H3A 117(6) . . ?
Mo5 P3 H3B 119(6) . . ?
H3A P3 H3B 96(7) . . ?
O7 K3A O9A 168.6(6) . . ?
O7 K3A O16A 96.6(6) . . ?
O7 K3A O15A 96.9(5) . . ?
O7 K3A O14A 89.7(7) . . ?
O7 K3A O13A 85.2(6) . . ?
O9A K3A O16A 80.6(8) . . ?
O9A K3A O15A 94.5(6) . . ?
O9A K3A O14A 92.7(9) . . ?
O15A K3A O16A 103.5(7) . . ?
O15A K3A O14A 77.8(8) . . ?
O14A K3A O16A 173.3(9) . . ?
O13A K3A O9A 83.4(7) . . ?
O13A K3A O16A 80.3(10) . . ?
O13A K3A O15A 175.4(8) . . ?
O13A K3A O14A 98.1(10) . . ?
K1 O5 K2 91.3(2) . . ?
C15 O5 K2 97.4(7) . . ?
C15 O5 K1 149.2(7) . . ?
K2 O4 K1 91.07(18) 1_565 . ?
C9 O4 K2 147.4(6) . 1_565 ?
C9 O4 K1 97.0(6) . . ?
K4 O1 K4 94.0(2) 4_647 3_445 ?
C1 O1 K4 103.7(7) . 3_445 ?
C1 O1 K4 140.2(7) . 4_647 ?
K2 O6 K1 78.10(18) . 1_545 ?
C16 O6 K2 93.4(7) . . ?
C16 O6 K1 169.2(7) . 1_545 ?
C2 O2 K4 100.7(6) . 3_445 ?
C22 O7 K3A 147.0(9) . . ?
C22 O7 K3B 134.2(9) . . ?
K1 O3 K2 77.68(17) . . ?
C8 O3 K2 169.4(7) . . ?
C8 O3 K1 93.7(6) . . ?
C36 O11 K4 144.3(9) . . ?
O5 C15 Mo3 175.2(8) . . ?
O8 C23 Mo4 174.6(11) . . ?
Mo1 C3 H3 119.7 . . ?
C4 C3 Mo1 72.7(6) . . ?
C4 C3 H3 126.3 . . ?
C4 C3 C7 107.4(9) . . ?
C7 C3 Mo1 73.2(6) . . ?
C7 C3 H3 126.3 . . ?
Mo1 C5 H5 121.5 . . ?
C4 C5 Mo1 70.9(5) . . ?
C4 C5 H5 126.5 . . ?
C6 C5 Mo1 72.9(5) . . ?
C6 C5 H5 126.5 . . ?
C6 C5 C4 107.0(10) . . ?
Mo2 C10 H10 118.9 . . ?
C11 C10 Mo2 73.5(6) . . ?
C11 C10 H10 125.6 . . ?
C11 C10 C14 108.8(9) . . ?
C14 C10 Mo2 73.8(6) . . ?
C14 C10 H10 125.6 . . ?
Mo1 C4 H4 120.1 . . ?
C3 C4 Mo1 72.0(6) . . ?
C3 C4 C5 108.9(9) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 Mo1 74.1(5) . . ?
C5 C4 H4 125.6 . . ?
Mo1 C6 H6 122.1 . . ?
C5 C6 Mo1 72.6(5) . . ?
C5 C6 H6 125.6 . . ?
C7 C6 Mo1 71.4(5) . . ?
C7 C6 C5 108.8(8) . . ?
C7 C6 H6 125.6 . . ?
Mo3 C21 H21 121.0 . . ?
C20 C21 Mo3 74.0(7) . . ?
C20 C21 H21 125.2 . . ?
C20 C21 C17 109.7(14) . . ?
C17 C21 Mo3 71.5(6) . . ?
C17 C21 H21 125.2 . . ?
O7 C22 Mo4 177.6(10) . . ?
Mo1 C7 H7 120.4 . . ?
C3 C7 Mo1 71.4(6) . . ?
C3 C7 H7 126.0 . . ?
C6 C7 Mo1 73.9(6) . . ?
C6 C7 C3 107.9(9) . . ?
C6 C7 H7 126.0 . . ?
Mo1 C2 K4 116.6(4) . 3_445 ?
O2 C2 Mo1 172.0(8) . . ?
O2 C2 K4 59.3(6) . 3_445 ?
Mo4 C24 H24 122.7 . . ?
C25 C24 Mo4 72.1(6) . . ?
C25 C24 H24 126.0 . . ?
C25 C24 C28 108.0(10) . . ?
C28 C24 Mo4 70.8(6) . . ?
C28 C24 H24 126.0 . . ?
Mo4 C25 H25 121.4 . . ?
C24 C25 Mo4 73.4(5) . . ?
C24 C25 H25 126.0 . . ?
C24 C25 C26 108.0(11) . . ?
C26 C25 Mo4 70.9(5) . . ?
C26 C25 H25 126.0 . . ?
O6 C16 Mo3 174.3(9) . . ?
Mo5 C34 H34 120.2 . . ?
C33 C34 Mo5 72.6(7) . . ?
C33 C34 H34 126.5 . . ?
C33 C34 C35 107.1(13) . . ?
C35 C34 Mo5 72.5(7) . . ?
C35 C34 H34 126.5 . . ?
Mo2 C11 H11 120.4 . . ?
C10 C11 Mo2 71.4(6) . . ?
C10 C11 H11 125.8 . . ?
C10 C11 C12 108.4(11) . . ?
C12 C11 Mo2 74.1(6) . . ?
C12 C11 H11 125.8 . . ?
Mo2 C13 H13 121.9 . . ?
C12 C13 Mo2 73.2(6) . . ?
C12 C13 H13 124.9 . . ?
C12 C13 C14 110.2(10) . . ?
C14 C13 Mo2 71.6(5) . . ?
C14 C13 H13 124.9 . . ?
O3 C8 Mo2 173.0(8) . . ?
Mo4 C27 H27 119.5 . . ?
C26 C27 Mo4 73.0(7) . . ?
C26 C27 H27 126.4 . . ?
C26 C27 C28 107.1(11) . . ?
C28 C27 Mo4 73.0(7) . . ?
C28 C27 H27 126.4 . . ?
Mo2 C12 H12 121.7 . . ?
C11 C12 Mo2 70.7(6) . . ?
C11 C12 H12 126.7 . . ?
C13 C12 Mo2 72.6(6) . . ?
C13 C12 C11 106.6(11) . . ?
C13 C12 H12 126.7 . . ?
Mo3 C19 H19 122.4 . . ?
C20 C19 Mo3 71.8(7) . . ?
C20 C19 H19 126.4 . . ?
C20 C19 C18 107.3(13) . . ?
C18 C19 Mo3 71.1(7) . . ?
C18 C19 H19 126.4 . . ?
O4 C9 Mo2 175.3(8) . . ?
Mo3 C20 H20 120.1 . . ?
C21 C20 Mo3 72.0(8) . . ?
C21 C20 C19 108.3(12) . . ?
C21 C20 H20 125.8 . . ?
C19 C20 Mo3 73.8(7) . . ?
C19 C20 H20 125.8 . . ?
Mo5 C33 H33 119.4 . . ?
C34 C33 Mo5 72.0(7) . . ?
C34 C33 H33 125.9 . . ?
C32 C33 Mo5 74.6(7) . . ?
C32 C33 C34 108.3(11) . . ?
C32 C33 H33 125.9 . . ?
Mo5 C32 H32 122.2 . . ?
C33 C32 Mo5 70.7(7) . . ?
C33 C32 H32 125.7 . . ?
C33 C32 C31 108.5(12) . . ?
C31 C32 Mo5 73.0(7) . . ?
C31 C32 H32 125.7 . . ?
Mo4 C26 H26 120.3 . . ?
C25 C26 Mo4 74.1(5) . . ?
C25 C26 H26 125.5 . . ?
C27 C26 Mo4 71.9(6) . . ?
C27 C26 C25 109.0(10) . . ?
C27 C26 H26 125.5 . . ?
Mo5 C31 H31 122.6 . . ?
C32 C31 Mo5 72.3(6) . . ?
C32 C31 H31 126.4 . . ?
C35 C31 Mo5 70.5(7) . . ?
C35 C31 C32 107.3(12) . . ?
C35 C31 H31 126.4 . . ?
O11 C36 Mo6 172.4(8) . . ?
O12A C37A Mo6 178(2) . . ?
Mo1 C1 K4 122.0(4) . 3_445 ?
O1 C1 Mo1 177.2(9) . . ?
O1 C1 K4 56.0(6) . 3_445 ?
Mo3 C17 H17 118.6 . . ?
C21 C17 Mo3 72.7(6) . . ?
C21 C17 H17 127.3 . . ?
C18 C17 Mo3 73.6(6) . . ?
C18 C17 C21 105.4(13) . . ?
C18 C17 H17 127.3 . . ?
Mo4 C28 H28 120.4 . . ?
C24 C28 Mo4 74.3(7) . . ?
C24 C28 C27 107.8(10) . . ?
C24 C28 H28 126.1 . . ?
C27 C28 Mo4 71.0(7) . . ?
C27 C28 H28 126.1 . . ?
Mo5 C35 H35 119.4 . . ?
C34 C35 Mo5 71.8(7) . . ?
C34 C35 H35 125.6 . . ?
C31 C35 Mo5 75.0(7) . . ?
C31 C35 C34 108.8(12) . . ?
C31 C35 H35 125.6 . . ?
Mo2 C14 H14 120.7 . . ?
C10 C14 Mo2 70.8(6) . . ?
C10 C14 H14 127.0 . . ?
C13 C14 Mo2 73.5(6) . . ?
C13 C14 C10 106.0(11) . . ?
C13 C14 H14 127.0 . . ?
C29B O9B K3B 137(3) . . ?
Mo3 C18 H18 120.7 . . ?
C19 C18 Mo3 74.1(6) . . ?
C19 C18 H18 125.4 . . ?
C17 C18 Mo3 71.5(7) . . ?
C17 C18 C19 109.2(12) . . ?
C17 C18 H18 125.4 . . ?
Mo6 C41A H41A 120.2 . . ?
C40A C41A Mo6 75.6(14) . . ?
C40A C41A H41A 124.4 . . ?
C40A C41A C42A 111(3) . . ?
C42A C41A Mo6 71.3(14) . . ?
C42A C41A H41A 124.4 . . ?
O10 C30 Mo5 175.3(12) . . ?
Mo6 C40A H40A 124.8 . . ?
C41A C40A Mo6 69.6(14) . . ?
C41A C40A H40A 127.4 . . ?
C41A C40A C39A 105(3) . . ?
C39A C40A Mo6 69.9(15) . . ?
C39A C40A H40A 127.4 . . ?
Mo6 C42A H42A 121.0 . . ?
C41A C42A Mo6 72.5(14) . . ?
C41A C42A H42A 126.5 . . ?
C38A C42A Mo6 71.7(14) . . ?
C38A C42A C41A 107(3) . . ?
C38A C42A H42A 126.5 . . ?
Mo6 C38A H38A 119.9 . . ?
C42A C38A Mo6 72.5(16) . . ?
C42A C38A H38A 126.0 . . ?
C42A C38A C39A 108(3) . . ?
C39A C38A Mo6 73.5(14) . . ?
C39A C38A H38A 126.0 . . ?
Mo6 C39A H39A 121.6 . . ?
C40A C39A Mo6 74.3(15) . . ?
C40A C39A H39A 125.7 . . ?
C38A C39A Mo6 70.1(16) . . ?
C38A C39A C40A 109(3) . . ?
C38A C39A H39A 125.7 . . ?
O9B K3B O7 175.8(8) . . ?
O15B K3B O7 92.3(6) . . ?
O15B K3B O9B 87.3(8) . . ?
O16B K3B O7 91.4(8) . . ?
O16B K3B O9B 84.5(10) . . ?
O16B K3B O15B 97.1(11) . . ?
O14B K3B O7 95.6(10) . . ?
O14B K3B O9B 88.6(12) . . ?
O14B K3B O15B 83.0(13) . . ?
O14B K3B O16B 173.0(12) . . ?
O14B K3B O13B 85.1(13) . . ?
O13B K3B O7 90.0(6) . . ?
O13B K3B O9B 91.3(8) . . ?
O13B K3B O15B 168.0(10) . . ?
O13B K3B O16B 94.6(10) . . ?
C29A O9A K3A 149(2) . . ?
O9A C29A Mo5 177(3) . . ?
O9B C29B Mo5 176(4) . . ?
Mo6 C38B H38B 119.1 . . ?
C42B C38B Mo6 73(2) . . ?
C42B C38B H38B 126.7 . . ?
C42B C38B C39B 107(4) . . ?
C39B C38B Mo6 73(2) . . ?
C39B C38B H38B 126.7 . . ?
Mo6 C42B H42B 118.2 . . ?
C38B C42B Mo6 72(2) . . ?
C38B C42B H42B 127.2 . . ?
C41B C42B Mo6 75(2) . . ?
C41B C42B C38B 106(4) . . ?
C41B C42B H42B 127.2 . . ?
Mo6 C41B H41B 122.3 . . ?
C42B C41B Mo6 72(2) . . ?
C42B C41B H41B 124.4 . . ?
C42B C41B C40B 111(4) . . ?
C40B C41B Mo6 72.4(17) . . ?
C40B C41B H41B 124.4 . . ?
Mo6 C40B H40B 118.5 . . ?
C41B C40B Mo6 74.7(18) . . ?
C41B C40B H40B 125.0 . . ?
C39B C40B Mo6 73.6(17) . . ?
C39B C40B C41B 110(4) . . ?
C39B C40B H40B 125.0 . . ?
Mo6 C39B H39B 119.5 . . ?
C38B C39B Mo6 71.6(19) . . ?
C38B C39B H39B 126.8 . . ?
C40B C39B Mo6 74.1(19) . . ?
C40B C39B C38B 106(4) . . ?
C40B C39B H39B 126.8 . . ?
C37A O12A K4 114.2(15) . 1_545 ?
Mo6 C37B K4 154.1(13) . 1_545 ?
O12B C37B Mo6 179(2) . . ?
C55A O16A K3A 117(2) . . ?
C55A O16A C58A 107(3) . . ?
C58A O16A K3A 126(2) . . ?
O16A C55A H55A 109.4 . . ?
O16A C55A H55B 109.4 . . ?
O16A C55A C56A 111(3) . . ?
H55A C55A H55B 108.0 . . ?
C56A C55A H55A 109.4 . . ?
C56A C55A H55B 109.4 . . ?
C55A C56A H56A 111.4 . . ?
C55A C56A H56B 111.4 . . ?
H56A C56A H56B 109.3 . . ?
C57A C56A C55A 102(3) . . ?
C57A C56A H56A 111.4 . . ?
C57A C56A H56B 111.4 . . ?
C56A C57A H57A 111.0 . . ?
C56A C57A H57B 111.0 . . ?
H57A C57A H57B 109.0 . . ?
C58A C57A C56A 104(3) . . ?
C58A C57A H57A 111.0 . . ?
C58A C57A H57B 111.0 . . ?
O16A C58A C57A 107(2) . . ?
O16A C58A H58A 110.3 . . ?
O16A C58A H58B 110.3 . . ?
C57A C58A H58A 110.3 . . ?
C57A C58A H58B 110.3 . . ?
H58A C58A H58B 108.5 . . ?
C54A O15A K3A 113.3(16) . . ?
C51A O15A K3A 116.5(19) . . ?
C51A O15A C54A 110(2) . . ?
O15A C54A H54A 111.0 . . ?
O15A C54A H54B 111.0 . . ?
O15A C54A C53A 104(2) . . ?
H54A C54A H54B 109.0 . . ?
C53A C54A H54A 111.0 . . ?
C53A C54A H54B 111.0 . . ?
C54A C53A H53A 110.7 . . ?
C54A C53A H53B 110.7 . . ?
H53A C53A H53B 108.8 . . ?
C52A C53A C54A 105(3) . . ?
C52A C53A H53A 110.7 . . ?
C52A C53A H53B 110.7 . . ?
C53A C52A H52A 111.1 . . ?
C53A C52A H52B 111.1 . . ?
C53A C52A C51A 104(3) . . ?
H52A C52A H52B 109.0 . . ?
C51A C52A H52A 111.1 . . ?
C51A C52A H52B 111.1 . . ?
O15A C51A C52A 108(3) . . ?
O15A C51A H51A 110.2 . . ?
O15A C51A H51B 110.2 . . ?
C52A C51A H51A 110.2 . . ?
C52A C51A H51B 110.2 . . ?
H51A C51A H51B 108.5 . . ?
C51B O15B K3B 138(2) . . ?
C54B O15B K3B 112(2) . . ?
C54B O15B C51B 110(3) . . ?
O15B C51B H51C 111.3 . . ?
O15B C51B H51D 111.3 . . ?
O15B C51B C52B 102(3) . . ?
H51C C51B H51D 109.2 . . ?
C52B C51B H51C 111.3 . . ?
C52B C51B H51D 111.3 . . ?
C51B C52B H52C 111.4 . . ?
C51B C52B H52D 111.4 . . ?
H52C C52B H52D 109.3 . . ?
C53B C52B C51B 102(4) . . ?
C53B C52B H52C 111.4 . . ?
C53B C52B H52D 111.4 . . ?
C52B C53B H53C 110.4 . . ?
C52B C53B H53D 110.4 . . ?
H53C C53B H53D 108.6 . . ?
C54B C53B C52B 107(4) . . ?
C54B C53B H53C 110.4 . . ?
C54B C53B H53D 110.4 . . ?
O15B C54B C53B 109(4) . . ?
O15B C54B H54C 109.9 . . ?
O15B C54B H54D 109.9 . . ?
C53B C54B H54C 109.9 . . ?
C53B C54B H54D 109.9 . . ?
H54C C54B H54D 108.3 . . ?
C55B O16B K3B 121(3) . . ?
C55B O16B C58B 115(4) . . ?
C58B O16B K3B 123(3) . . ?
O16B C55B H55C 110.3 . . ?
O16B C55B H55D 110.3 . . ?
O16B C55B C56B 107(4) . . ?
H55C C55B H55D 108.6 . . ?
C56B C55B H55C 110.3 . . ?
C56B C55B H55D 110.3 . . ?
C55B C56B H56C 111.5 . . ?
C55B C56B H56D 111.5 . . ?
C55B C56B C57B 101(4) . . ?
H56C C56B H56D 109.3 . . ?
C57B C56B H56C 111.5 . . ?
C57B C56B H56D 111.5 . . ?
C56B C57B H57C 109.6 . . ?
C56B C57B H57D 109.6 . . ?
H57C C57B H57D 108.1 . . ?
C58B C57B C56B 110(4) . . ?
C58B C57B H57C 109.6 . . ?
C58B C57B H57D 109.6 . . ?
O16B C58B C57B 101(4) . . ?
O16B C58B H58C 111.5 . . ?
O16B C58B H58D 111.5 . . ?
C57B C58B H58C 111.5 . . ?
C57B C58B H58D 111.5 . . ?
H58C C58B H58D 109.4 . . ?
C47A O14A K3A 132(2) . . ?
C50A O14A K3A 117(2) . . ?
C50A O14A C47A 107(3) . . ?
O14A C47A H47A 110.4 . . ?
O14A C47A H47B 110.4 . . ?
O14A C47A C48A 107(2) . . ?
H47A C47A H47B 108.6 . . ?
C48A C47A H47A 110.4 . . ?
C48A C47A H47B 110.4 . . ?
C47A C48A H48A 111.1 . . ?
C47A C48A H48B 111.1 . . ?
H48A C48A H48B 109.1 . . ?
C49A C48A C47A 103(3) . . ?
C49A C48A H48A 111.1 . . ?
C49A C48A H48B 111.1 . . ?
C48A C49A H49A 111.5 . . ?
C48A C49A H49B 111.5 . . ?
C48A C49A C50A 102(3) . . ?
H49A C49A H49B 109.3 . . ?
C50A C49A H49A 111.5 . . ?
C50A C49A H49B 111.5 . . ?
O14A C50A C49A 106(3) . . ?
O14A C50A H50A 110.5 . . ?
O14A C50A H50B 110.5 . . ?
C49A C50A H50A 110.5 . . ?
C49A C50A H50B 110.5 . . ?
H50A C50A H50B 108.7 . . ?
C47B O14B K3B 120(4) . . ?
C47B O14B C50B 110(5) . . ?
C50B O14B K3B 128(3) . . ?
O14B C47B H47C 108.4 . . ?
O14B C47B H47D 108.4 . . ?
O14B C47B C48B 115(6) . . ?
H47C C47B H47D 107.5 . . ?
C48B C47B H47C 108.4 . . ?
C48B C47B H47D 108.4 . . ?
C47B C48B H48C 112.1 . . ?
C47B C48B H48D 112.1 . . ?
C47B C48B C49B 98(4) . . ?
H48C C48B H48D 109.8 . . ?
C49B C48B H48C 112.1 . . ?
C49B C48B H48D 112.1 . . ?
C48B C49B H49C 109.4 . . ?
C48B C49B H49D 109.4 . . ?
H49C C49B H49D 108.0 . . ?
C50B C49B C48B 111(4) . . ?
C50B C49B H49C 109.4 . . ?
C50B C49B H49D 109.4 . . ?
O14B C50B H50C 111.2 . . ?
O14B C50B H50D 111.2 . . ?
C49B C50B O14B 103(4) . . ?
C49B C50B H50C 111.2 . . ?
C49B C50B H50D 111.2 . . ?
H50C C50B H50D 109.1 . . ?
C46A O13A K3A 108.0(17) . . ?
C43A O13A K3A 135.6(18) . . ?
C43A O13A C46A 114(2) . . ?
O13A C46A H46A 111.2 . . ?
O13A C46A H46B 111.2 . . ?
O13A C46A C45A 103(3) . . ?
H46A C46A H46B 109.1 . . ?
C45A C46A H46A 111.2 . . ?
C45A C46A H46B 111.2 . . ?
C46A C45A H45A 111.2 . . ?
C46A C45A H45B 111.2 . . ?
C46A C45A C44A 103(3) . . ?
H45A C45A H45B 109.1 . . ?
C44A C45A H45A 111.2 . . ?
C44A C45A H45B 111.2 . . ?
C45A C44A H44A 110.4 . . ?
C45A C44A H44B 110.4 . . ?
C45A C44A C43A 107(2) . . ?
H44A C44A H44B 108.6 . . ?
C43A C44A H44A 110.4 . . ?
C43A C44A H44B 110.4 . . ?
O13A C43A C44A 101(2) . . ?
O13A C43A H43A 111.5 . . ?
O13A C43A H43B 111.5 . . ?
C44A C43A H43A 111.5 . . ?
C44A C43A H43B 111.5 . . ?
H43A C43A H43B 109.3 . . ?
C46B O13B K3B 116(3) . . ?
C46B O13B C43B 99(3) . . ?
C43B O13B K3B 116(2) . . ?
O13B C46B H46C 109.3 . . ?
O13B C46B H46D 109.3 . . ?
O13B C46B C45B 112(3) . . ?
H46C C46B H46D 108.0 . . ?
C45B C46B H46C 109.3 . . ?
C45B C46B H46D 109.3 . . ?
C46B C45B H45C 111.8 . . ?
C46B C45B H45D 111.8 . . ?
C46B C45B C44B 100(3) . . ?
H45C C45B H45D 109.5 . . ?
C44B C45B H45C 111.8 . . ?
C44B C45B H45D 111.8 . . ?
C45B C44B H44C 111.8 . . ?
C45B C44B H44D 111.8 . . ?
H44C C44B H44D 109.5 . . ?
C43B C44B C45B 100(4) . . ?
C43B C44B H44C 111.8 . . ?
C43B C44B H44D 111.8 . . ?
O13B C43B C44B 102(3) . . ?
O13B C43B H43C 111.3 . . ?
O13B C43B H43D 111.3 . . ?
C44B C43B H43C 111.3 . . ?
C44B C43B H43D 111.3 . . ?
H43C C43B H43D 109.2 . . ?
C59 O17 K4 119.9(13) . . ?
C62 O17 K4 143.1(15) . . ?
C62 O17 C59 96.2(13) . . ?
O17 C59 H59A 113.8 . . ?
O17 C59 H59B 113.8 . . ?
O17 C59 C60 88.8(12) . . ?
H59A C59 H59B 111.1 . . ?
C60 C59 H59A 113.8 . . ?
C60 C59 H59B 113.8 . . ?
C59 C60 H60A 111.8 . . ?
C59 C60 H60B 111.8 . . ?
C59 C60 C61 99.9(12) . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60A 111.8 . . ?
C61 C60 H60B 111.8 . . ?
C60 C61 H61A 110.6 . . ?
C60 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
C62 C61 C60 105.7(11) . . ?
C62 C61 H61A 110.6 . . ?
C62 C61 H61B 110.6 . . ?
O17 C62 C61 93.9(12) . . ?
O17 C62 H62A 112.9 . . ?
O17 C62 H62B 112.9 . . ?
C61 C62 H62A 112.9 . . ?
C61 C62 H62B 112.9 . . ?
H62A C62 H62B 110.4 . . ?

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 C3 C4 C5 -65.4(7) . . . . ?
Mo1 C3 C7 C6 65.4(7) . . . . ?
Mo1 C5 C4 C3 64.1(7) . . . . ?
Mo1 C5 C6 C7 -62.6(7) . . . . ?
Mo1 C6 C7 C3 -63.8(7) . . . . ?
Mo2 Mo1 C1 K4 68.9(5) . . . 3_445 ?
Mo2 C10 C11 C12 -65.5(8) . . . . ?
Mo2 C10 C14 C13 65.6(7) . . . . ?
Mo2 C11 C12 C13 -64.3(7) . . . . ?
Mo2 C13 C12 C11 63.0(7) . . . . ?
Mo2 C13 C14 C10 -63.7(7) . . . . ?
Mo4 C24 C25 C26 -62.9(7) . . . . ?
Mo4 C24 C28 C27 63.5(7) . . . . ?
Mo4 C25 C26 C27 -63.8(7) . . . . ?
Mo4 C27 C26 C25 65.2(7) . . . . ?
Mo4 C27 C28 C24 -65.7(8) . . . . ?
Mo3 C21 C20 C19 65.4(9) . . . . ?
Mo3 C21 C17 C18 -66.8(8) . . . . ?
Mo3 C19 C20 C21 -64.3(9) . . . . ?
Mo3 C19 C18 C17 63.3(8) . . . . ?
Mo3 C17 C18 C19 -65.0(8) . . . . ?
Mo6 C41A C40A C39A 61.2(16) . . . . ?
Mo6 C41A C42A C38A -63.9(17) . . . . ?
Mo6 C40A C39A C38A 62.1(18) . . . . ?
Mo6 C42A C38A C39A -65.4(17) . . . . ?
Mo6 C38A C39A C40A -64.8(17) . . . . ?
Mo6 C38B C42B C41B 68(2) . . . . ?
Mo6 C38B C39B C40B -66(2) . . . . ?
Mo6 C42B C41B C40B 62(2) . . . . ?
Mo6 C41B C40B C39B 66(2) . . . . ?
Mo6 C40B C39B C38B 65(2) . . . . ?
Mo5 Mo6 C37B K4 -149(3) . . . 1_545 ?
Mo5 C34 C33 C32 66.3(9) . . . . ?
Mo5 C34 C35 C31 -66.4(9) . . . . ?
Mo5 C33 C32 C31 63.7(8) . . . . ?
Mo5 C32 C31 C35 62.1(9) . . . . ?
Mo5 C31 C35 C34 64.3(9) . . . . ?
P1 Mo1 C1 K4 111.6(4) . . . 3_445 ?
K4 O1 C1 K4 113.9(12) 4_647 . . 3_445 ?
K4 O17 C59 C60 -99.9(13) . . . . ?
K4 O17 C62 C61 106.8(17) . . . . ?
P3 Mo6 C37B K4 -112(3) . . . 1_545 ?
K3A O16A C55A C56A -128(4) . . . . ?
K3A O16A C58A C57A 114(4) . . . . ?
K3A O15A C54A C53A 112.0(19) . . . . ?
K3A O15A C51A C52A -128(3) . . . . ?
K3A O14A C47A C48A 151(2) . . . . ?
K3A O14A C50A C49A -133(2) . . . . ?
K3A O13A C46A C45A -176(2) . . . . ?
K3A O13A C43A C44A -156(3) . . . . ?
C3 Mo1 C1 K4 -99.8(5) . . . 3_445 ?
C5 Mo1 C1 K4 -160.9(4) . . . 3_445 ?
C5 C6 C7 Mo1 63.3(7) . . . . ?
C5 C6 C7 C3 -0.4(11) . . . . ?
C10 C11 C12 Mo2 63.7(7) . . . . ?
C10 C11 C12 C13 -0.6(12) . . . . ?
C4 Mo1 C1 K4 -134.3(5) . . . 3_445 ?
C4 C3 C7 Mo1 -65.2(7) . . . . ?
C4 C3 C7 C6 0.2(11) . . . . ?
C4 C5 C6 Mo1 63.1(7) . . . . ?
C4 C5 C6 C7 0.5(11) . . . . ?
C6 Mo1 C1 K4 -145.2(7) . . . 3_445 ?
C6 C5 C4 Mo1 -64.4(7) . . . . ?
C6 C5 C4 C3 -0.4(11) . . . . ?
C21 C17 C18 Mo3 66.2(8) . . . . ?
C21 C17 C18 C19 1.2(13) . . . . ?
C7 Mo1 C1 K4 -88.9(6) . . . 3_445 ?
C7 C3 C4 Mo1 65.5(7) . . . . ?
C7 C3 C4 C5 0.1(11) . . . . ?
C2 Mo1 C1 K4 1.3(5) . . . 3_445 ?
C24 C25 C26 Mo4 64.5(7) . . . . ?
C24 C25 C26 C27 0.6(12) . . . . ?
C25 C24 C28 Mo4 -63.0(7) . . . . ?
C25 C24 C28 C27 0.6(12) . . . . ?
C34 C33 C32 Mo5 -64.6(9) . . . . ?
C34 C33 C32 C31 -0.9(14) . . . . ?
C11 C10 C14 Mo2 -65.7(7) . . . . ?
C11 C10 C14 C13 -0.1(12) . . . . ?
C12 C13 C14 Mo2 63.5(8) . . . . ?
C12 C13 C14 C10 -0.2(12) . . . . ?
C20 C21 C17 Mo3 64.6(9) . . . . ?
C20 C21 C17 C18 -2.2(14) . . . . ?
C20 C19 C18 Mo3 -63.1(8) . . . . ?
C20 C19 C18 C17 0.2(13) . . . . ?
C33 C34 C35 Mo5 64.9(9) . . . . ?
C33 C34 C35 C31 -1.5(15) . . . . ?
C33 C32 C31 Mo5 -62.2(8) . . . . ?
C33 C32 C31 C35 -0.1(14) . . . . ?
C32 C31 C35 Mo5 -63.3(8) . . . . ?
C32 C31 C35 C34 1.0(14) . . . . ?
C26 C27 C28 Mo4 65.5(8) . . . . ?
C26 C27 C28 C24 -0.2(12) . . . . ?
C36 Mo6 C37B K4 140(3) . . . 1_545 ?
C17 C21 C20 Mo3 -63.0(9) . . . . ?
C17 C21 C20 C19 2.4(15) . . . . ?
C28 C24 C25 Mo4 62.1(7) . . . . ?
C28 C24 C25 C26 -0.7(12) . . . . ?
C28 C27 C26 Mo4 -65.5(7) . . . . ?
C28 C27 C26 C25 -0.3(12) . . . . ?
C35 C34 C33 Mo5 -64.8(9) . . . . ?
C35 C34 C33 C32 1.5(15) . . . . ?
C14 C10 C11 Mo2 65.9(7) . . . . ?
C14 C10 C11 C12 0.5(12) . . . . ?
C14 C13 C12 Mo2 -62.4(7) . . . . ?
C14 C13 C12 C11 0.5(12) . . . . ?
C18 C19 C20 Mo3 62.7(8) . . . . ?
C18 C19 C20 C21 -1.6(14) . . . . ?
C41A C40A C39A Mo6 -61.0(15) . . . . ?
C41A C40A C39A C38A 1(3) . . . . ?
C41A C42A C38A Mo6 64.5(17) . . . . ?
C41A C42A C38A C39A -1(3) . . . . ?
C40A C41A C42A Mo6 65.6(16) . . . . ?
C40A C41A C42A C38A 2(3) . . . . ?
C42A C41A C40A Mo6 -63.0(17) . . . . ?
C42A C41A C40A C39A -2(3) . . . . ?
C42A C38A C39A Mo6 64.7(18) . . . . ?
C42A C38A C39A C40A 0(3) . . . . ?
K3B O15B C51B C52B 167(3) . . . . ?
K3B O15B C54B C53B 176(3) . . . . ?
K3B O16B C55B C56B 153(4) . . . . ?
K3B O16B C58B C57B -156(5) . . . . ?
K3B O14B C47B C48B -157(4) . . . . ?
K3B O14B C50B C49B 154(4) . . . . ?
K3B O13B C46B C45B 103(4) . . . . ?
K3B O13B C43B C44B -80(4) . . . . ?
C38B Mo6 C37B K4 -9(3) . . . 1_545 ?
C38B C42B C41B Mo6 -66(2) . . . . ?
C38B C42B C41B C40B -3(4) . . . . ?
C42B Mo6 C37B K4 26(3) . . . 1_545 ?
C42B C38B C39B Mo6 66(2) . . . . ?
C42B C38B C39B C40B 0(3) . . . . ?
C42B C41B C40B Mo6 -62(3) . . . . ?
C42B C41B C40B C39B 3(4) . . . . ?
C41B Mo6 C37B K4 41(3) . . . 1_545 ?
C41B C40B C39B Mo6 -66(2) . . . . ?
C41B C40B C39B C38B -2(3) . . . . ?
C40B Mo6 C37B K4 11(5) . . . 1_545 ?
C39B Mo6 C37B K4 -25(4) . . . 1_545 ?
C39B C38B C42B Mo6 -66(2) . . . . ?
C39B C38B C42B C41B 2(4) . . . . ?
O16A C55A C56A C57A -2(6) . . . . ?
C55A O16A C58A C57A -31(5) . . . . ?
C55A C56A C57A C58A -16(5) . . . . ?
C56A C57A C58A O16A 29(5) . . . . ?
C58A O16A C55A C56A 21(5) . . . . ?
O15A C54A C53A C52A 31(4) . . . . ?
C54A O15A C51A C52A 3(4) . . . . ?
C54A C53A C52A C51A -28(4) . . . . ?
C53A C52A C51A O15A 16(5) . . . . ?
C51A O15A C54A C53A -21(3) . . . . ?
O15B C51B C52B C53B 30(4) . . . . ?
C51B O15B C54B C53B 1(5) . . . . ?
C51B C52B C53B C54B -31(5) . . . . ?
C52B C53B C54B O15B 19(5) . . . . ?
C54B O15B C51B C52B -20(4) . . . . ?
O16B C55B C56B C57B 15(7) . . . . ?
C55B O16B C58B C57B 21(7) . . . . ?
C55B C56B C57B C58B -3(8) . . . . ?
C56B C57B C58B O16B -10(8) . . . . ?
C58B O16B C55B C56B -24(7) . . . . ?
O14A C47A C48A C49A -18(4) . . . . ?
C47A O14A C50A C49A 28(4) . . . . ?
C47A C48A C49A C50A 34(3) . . . . ?
C48A C49A C50A O14A -39(3) . . . . ?
C50A O14A C47A C48A -6(4) . . . . ?
O14B C47B C48B C49B -4(8) . . . . ?
C47B O14B C50B C49B -14(7) . . . . ?
C47B C48B C49B C50B -5(7) . . . . ?
C48B C49B C50B O14B 11(6) . . . . ?
C50B O14B C47B C48B 12(8) . . . . ?
O13A C46A C45A C44A -32(4) . . . . ?
C46A O13A C43A C44A 3(4) . . . . ?
C46A C45A C44A C43A 35(4) . . . . ?
C45A C44A C43A O13A -23(4) . . . . ?
C43A O13A C46A C45A 19(5) . . . . ?
O13B C46B C45B C44B -10(6) . . . . ?
C46B O13B C43B C44B 45(4) . . . . ?
C46B C45B C44B C43B 36(5) . . . . ?
C45B C44B C43B O13B -53(5) . . . . ?
C43B O13B C46B C45B -22(5) . . . . ?
O17 C59 C60 C61 -51.2(16) . . . . ?
C59 O17 C62 C61 -61.6(19) . . . . ?
C59 C60 C61 C62 17(2) . . . . ?
C60 C61 C62 O17 26(2) . . . . ?
C62 O17 C59 C60 72.1(16) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4 -5 -1 0.2409 -3.9902 -4.9999 -1.0014 0.0515 0.1965 -0.9640
-14 0 -10 0.1595 -13.9984 -0.0010 -10.0020 0.2160 0.9722 0.0432
25 0 -9 0.1458 25.0033 0.0017 -8.9963 1.0013 -0.2137 0.0834
-25 0 9 0.0946 -25.0033 -0.0017 8.9963 -1.0013 0.2137 -0.0834
5 5 -2 0.1370 4.9910 5.0000 -1.9985 0.1249 -0.0554 0.9831
9 -5 -2 0.2282 9.0106 -4.9990 -1.9995 0.3821 -0.1232 -0.9426
-15 -4 6 0.1991 -14.9944 -4.0007 5.9971 -0.5632 0.1134 -0.8258
-23 0 -6 0.1131 -22.9998 -0.0016 -6.0033 -0.1837 1.0061 0.0086
22 0 6 0.1017 21.9997 0.0015 6.0032 0.1622 -0.9772 -0.0098
17 -3 5 0.1815 17.0055 -2.9986 5.0020 0.1580 -0.7613 -0.5889
-15 4 -5 0.1391 -15.0074 3.9987 -5.0015 -0.1322 0.6986 0.7843
28 0 0 0.0394 28.0014 0.0019 0.0041 0.6009 -0.8108 0.0332
-28 0 0 0.0394 -28.0014 -0.0019 -0.0041 -0.6009 0.8108 -0.0332

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.726(18)
2 0.274(18)

####################################################################### 
# 
# 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_fr073_mp_
_database_code_depnum_ccdc_archive 'CCDC 2026420'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-02-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H30 O2 P4 Ta, C16 H31 Li O4'
_chemical_formula_sum            'C35 H61 Li O6 P4 Ta'
_chemical_formula_weight         889.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H62 Ta O3 P4 Li'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 '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                   11.86250(10)
_cell_length_b                   21.7618(3)
_cell_length_c                   16.0909(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.0170(10)
_cell_angle_gamma                90
_cell_volume                     4143.65(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16553
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.0890
_cell_measurement_theta_min      3.4010
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    6.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1820
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -8 7 0.2940
-3 6 9 0.3069
6 -2 6 0.0297
-6 2 -6 0.0297
1 14 1 0.0860
3 12 -4 0.0918
2 -10 -7 0.1997
0 -13 -3 0.2110

_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9881 -7.9982 7.0208 -0.8526 -0.2281 -0.4644
-2.9892 5.9995 9.0122 -0.0413 0.0509 -1.0145
5.9995 -1.9969 5.9941 -0.2932 0.9631 -0.1028
-5.9995 1.9969 -5.9941 0.2932 -0.9631 0.1028
0.9980 13.9975 0.9904 0.8533 0.2368 -0.4745
2.9914 11.9976 -4.0180 0.9648 0.2557 0.0624
1.9927 -9.9986 -7.0055 -0.3082 -0.1081 0.9433
-0.0011 -12.9978 -2.9952 -0.6926 -0.1957 0.6414

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27131
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.316
_diffrn_reflns_theta_min         3.421
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -21.00   1.00    5.00    --  -44.58 -57.00  60.00   92
  2  ω    -69.00  25.00   1.00    5.00    --  -44.58  57.00-150.00   94
  3  ω     34.00 131.00   1.00    5.00    --   44.58-178.00  60.00   97
  4  ω     27.00 141.00   1.00   30.00    --  104.50 -15.00 -30.00  114
  5  ω     23.00 109.00   1.00   30.00    --  104.50 -94.00 120.00   86
  6  ω     32.00  91.00   1.00   30.00    --  104.50 -30.00-180.00   59
  7  ω     82.00 173.00   1.00   30.00    --  104.50  45.00 150.00   91
  8  ω     32.00  91.00   1.00   30.00    --  104.50 -30.00-120.00   59
  9  ω     32.00  91.00   1.00   30.00    --  104.50 -30.00 120.00   59
 10  ω     23.00 109.00   1.00   30.00    --  104.50 -94.00  30.00   86
 11  ω     33.00 135.00   1.00   30.00    --  104.50 -77.00-150.00  102
 12  ω   -113.00 -21.00   1.00    5.00    --  -44.58 -57.00 120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0138986000
_diffrn_orient_matrix_UB_12      0.0629281000
_diffrn_orient_matrix_UB_13      -0.0418616000
_diffrn_orient_matrix_UB_21      0.1203521000
_diffrn_orient_matrix_UB_22      0.0053674000
_diffrn_orient_matrix_UB_23      0.0419965000
_diffrn_orient_matrix_UB_31      0.0476471000
_diffrn_orient_matrix_UB_32      -0.0319580000
_diffrn_orient_matrix_UB_33      -0.0754895000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7348
_reflns_number_total             8180
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.009
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8180
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0949P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1366
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33A-C32A \\sim C33B-C32B \\sim C33A-C34A \\sim C34A-C35A \\sim C34B-C35B
 with sigma of 0.02
 O4A-C32A \\sim O4B-C32B \\sim O4A-C35A \\sim O4B-C35B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C32B \\sim O4B \\sim O4A \\sim C32A \\sim C33A \\sim C33B \\sim C34A \\sim C34B
\\sim C35A \\sim C35B: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
4. Others
 Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=1-FVAR(1)
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=FVAR(1)
 Fixed Sof: O4A(0.52) C35A(0.52) H35A(0.52) H35B(0.52) C32A(0.52) H32A(0.52)
 H32B(0.52) C33A(0.52) H33A(0.52) H33B(0.52) C34A(0.52) H34A(0.52) H34B(0.52)
 O4B(0.48) C32B(0.48) H32C(0.48) H32D(0.48) C33B(0.48) H33C(0.48) H33D(0.48)
 C34B(0.48) H34C(0.48) H34D(0.48) C35B(0.48) H35C(0.48) H35D(0.48)
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C23(H23A,H23B), C30(H30A,H30B), C20(H20A,H20B), C29(H29A,
 H29B), C21(H21A,H21B), C28(H28A,H28B), C22(H22A,H22B), C26(H26A,H26B),
 C26(H26C,H26D), C25(H25A,H25B), C27A(H27A,H27B), C27B(H27C,H27D), C35A(H35A,
 H35B), C32A(H32A,H32B), C33A(H33A,H33B), C34A(H34A,H34B), C32B(H32C,H32D),
 C33B(H33C,H33D), C34B(H34C,H34D), C35B(H35C,H35D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C4(H4), C24(H24)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C15(H15A,H15B,H15C), C9(H9A,H9B,
 H9C), C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C11(H11A,
 H11B,H11C), C10(H10A,H10B,H10C)
;
_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
Ta1 Ta 0.64022(2) 0.39507(2) 0.23907(2) 0.02139(10) Uani 1 1 d . . . . .
P4 P 0.59527(7) 0.30446(5) 0.33645(6) 0.0248(2) Uani 1 1 d . . . . .
P1 P 0.59837(7) 0.24123(5) 0.22863(7) 0.0267(2) Uani 1 1 d . . . . .
P2 P 0.50571(7) 0.31605(5) 0.16145(6) 0.0271(2) Uani 1 1 d . . . . .
P3 P 0.44766(7) 0.35348(5) 0.27859(7) 0.0297(2) Uani 1 1 d . . . . .
O1 O 1.1243(3) 0.26685(16) 0.1372(2) 0.0397(7) Uani 1 1 d . . . . .
O4A O 0.979(2) 0.1976(18) 0.2648(11) 0.043(2) Uani 0.52 1 d D U P A 1
O3 O 1.1217(3) 0.11851(18) 0.1578(2) 0.0417(7) Uani 1 1 d . . . . .
O009 O 0.5751(3) 0.47505(18) 0.3961(2) 0.0464(8) Uani 1 1 d . . . . .
O00B O 0.4584(4) 0.4827(2) 0.1430(3) 0.0617(12) Uani 1 1 d . . . . .
C2 C 0.5225(4) 0.4516(2) 0.1775(3) 0.0358(9) Uani 1 1 d . . . . .
C12 C 0.8983(3) 0.4346(2) 0.3581(3) 0.0295(8) Uani 1 1 d . . . . .
C1 C 0.5987(3) 0.4461(2) 0.3400(3) 0.0307(8) Uani 1 1 d . . . . .
C7 C 0.8000(3) 0.4564(2) 0.2092(3) 0.0313(8) Uani 1 1 d . . . . .
H7 H 0.795084 0.499940 0.212322 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7720(3) 0.4195(2) 0.1364(3) 0.0333(9) Uani 1 1 d . . . . .
C6 C 0.8370(3) 0.41586(18) 0.2764(3) 0.0249(7) Uani 1 1 d . . . . .
C31 C 1.1201(4) 0.0694(2) 0.2173(3) 0.0397(10) Uani 1 1 d . . . . .
H31A H 1.044002 0.050753 0.216637 0.048 Uiso 1 1 calc R U . . .
H31B H 1.141641 0.084641 0.274166 0.048 Uiso 1 1 calc R U . . .
C23 C 1.1899(4) 0.2765(2) 0.0671(3) 0.0372(10) Uani 1 1 d . . . . .
H23A H 1.160365 0.251604 0.018846 0.045 Uiso 1 1 calc R U . . .
H23B H 1.270036 0.265489 0.080796 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8312(3) 0.35499(18) 0.2434(2) 0.0243(7) Uani 1 1 d . . . . .
H5 H 0.851460 0.318597 0.273512 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4947(3) 0.1757(2) 0.2410(3) 0.0323(9) Uani 1 1 d . . . . .
C30 C 1.2056(4) 0.0233(3) 0.1902(4) 0.0477(12) Uani 1 1 d . . . . .
H30A H 1.185342 -0.019066 0.206082 0.057 Uiso 1 1 calc R U . . .
H30B H 1.282583 0.032880 0.214536 0.057 Uiso 1 1 calc R U . . .
C20 C 1.1300(4) 0.3217(2) 0.1868(3) 0.0356(9) Uani 1 1 d . . . . .
H20A H 1.186137 0.316747 0.234873 0.043 Uiso 1 1 calc R U . . .
H20B H 1.055496 0.330659 0.208123 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5567(5) 0.1282(2) 0.2984(4) 0.0470(11) Uani 1 1 d . . . . .
H17A H 0.627059 0.115888 0.274674 0.070 Uiso 1 1 calc R U . . .
H17B H 0.508385 0.092082 0.303733 0.070 Uiso 1 1 calc R U . . .
H17C H 0.574004 0.146457 0.353543 0.070 Uiso 1 1 calc R U . . .
C4 C 0.7906(3) 0.3576(2) 0.1589(3) 0.0312(9) Uani 1 1 d . . . . .
H4 H 0.778014 0.323194 0.123077 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3838(4) 0.1935(3) 0.2765(4) 0.0454(11) Uani 1 1 d . . . . .
H19A H 0.398720 0.208864 0.333421 0.068 Uiso 1 1 calc R U . . .
H19B H 0.334325 0.157437 0.277070 0.068 Uiso 1 1 calc R U . . .
H19C H 0.346743 0.225675 0.241779 0.068 Uiso 1 1 calc R U . . .
C29 C 1.1973(4) 0.0313(3) 0.0957(4) 0.0515(13) Uani 1 1 d . . . . .
H29A H 1.269933 0.021270 0.072176 0.062 Uiso 1 1 calc R U . . .
H29B H 1.137246 0.004775 0.069142 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7534(5) 0.4446(3) 0.0476(3) 0.0544(15) Uani 1 1 d . . . . .
C15 C 0.8641(4) 0.4991(3) 0.3852(3) 0.0468(11) Uani 1 1 d . . . . .
H15A H 0.877115 0.528572 0.340827 0.070 Uiso 1 1 calc R U . . .
H15B H 0.909475 0.510745 0.436007 0.070 Uiso 1 1 calc R U . . .
H15C H 0.783860 0.499231 0.396124 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6651(6) 0.4056(3) -0.0038(3) 0.0552(15) Uani 1 1 d . . . . .
H9A H 0.592815 0.407341 0.022068 0.083 Uiso 1 1 calc R U . . .
H9B H 0.691061 0.362913 -0.005432 0.083 Uiso 1 1 calc R U . . .
H9C H 0.655457 0.421879 -0.060619 0.083 Uiso 1 1 calc R U . . .
C18 C 0.4731(4) 0.1484(2) 0.1547(3) 0.0417(10) Uani 1 1 d . . . . .
H18A H 0.432833 0.178410 0.118181 0.063 Uiso 1 1 calc R U . . .
H18B H 0.427235 0.111179 0.157980 0.063 Uiso 1 1 calc R U . . .
H18C H 0.545375 0.138080 0.132151 0.063 Uiso 1 1 calc R U . . .
C21 C 1.1649(5) 0.3731(3) 0.1309(4) 0.0551(13) Uani 1 1 d . . . . .
H21A H 1.106260 0.405506 0.126185 0.066 Uiso 1 1 calc R U . . .
H21B H 1.237085 0.391611 0.153033 0.066 Uiso 1 1 calc R U . . .
C14 C 0.8767(5) 0.3894(3) 0.4273(4) 0.0484(13) Uani 1 1 d . . . . .
H14A H 0.795601 0.387864 0.435120 0.073 Uiso 1 1 calc R U . . .
H14B H 0.917664 0.402785 0.479191 0.073 Uiso 1 1 calc R U . . .
H14C H 0.903082 0.348510 0.412191 0.073 Uiso 1 1 calc R U . . .
C28 C 1.1692(7) 0.0967(3) 0.0838(4) 0.0640(18) Uani 1 1 d . . . . .
H28A H 1.238123 0.120355 0.073476 0.077 Uiso 1 1 calc R U . . .
H28B H 1.114136 0.101819 0.035125 0.077 Uiso 1 1 calc R U . . .
C13 C 1.0250(4) 0.4357(4) 0.3446(4) 0.0570(16) Uani 1 1 d . . . . .
H13A H 1.050044 0.394294 0.330730 0.086 Uiso 1 1 calc R U . . .
H13B H 1.067159 0.449814 0.395605 0.086 Uiso 1 1 calc R U . . .
H13C H 1.038826 0.463804 0.298752 0.086 Uiso 1 1 calc R U . . .
C22 C 1.1778(7) 0.3437(3) 0.0489(4) 0.0671(19) Uani 1 1 d . . . . .
H22A H 1.245640 0.359627 0.023470 0.081 Uiso 1 1 calc R U . . .
H22B H 1.110645 0.351578 0.010300 0.081 Uiso 1 1 calc R U . . .
C11 C 0.7160(8) 0.5107(3) 0.0463(4) 0.085(3) Uani 1 1 d . . . . .
H11A H 0.711501 0.525916 -0.011190 0.128 Uiso 1 1 calc R U . . .
H11B H 0.770682 0.535387 0.080373 0.128 Uiso 1 1 calc R U . . .
H11C H 0.641555 0.513839 0.068737 0.128 Uiso 1 1 calc R U . . .
C10 C 0.8685(6) 0.4375(5) 0.0078(4) 0.094(3) Uani 1 1 d . . . . .
H10A H 0.892181 0.394383 0.010512 0.141 Uiso 1 1 calc R U . . .
H10B H 0.925581 0.462961 0.038432 0.141 Uiso 1 1 calc R U . . .
H10C H 0.860257 0.450798 -0.050458 0.141 Uiso 1 1 calc R U . . .
Li1 Li 1.0397(7) 0.1945(4) 0.1604(5) 0.0402(17) Uani 1 1 d . . . . .
O2 O 0.9196(4) 0.1850(2) 0.0749(3) 0.0710(15) Uani 1 1 d . . . . .
C24 C 0.8874(4) 0.2282(2) 0.0133(3) 0.0444(11) Uani 1 1 d . . . . .
H24 H 0.929781 0.262273 -0.004265 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7693(5) 0.1409(4) -0.0040(5) 0.0651(17) Uani 1 1 d . . . . .
H26A H 0.691161 0.125019 -0.003064 0.078 Uiso 0.57(2) 1 calc R U P B 1
H26B H 0.809149 0.118369 -0.046602 0.078 Uiso 0.57(2) 1 calc R U P B 1
H26C H 0.748135 0.118204 -0.056079 0.078 Uiso 0.43(2) 1 calc R U P B 2
H26D H 0.715727 0.130117 0.038220 0.078 Uiso 0.43(2) 1 calc R U P B 2
C25 C 0.7704(5) 0.2086(4) -0.0191(5) 0.0673(18) Uani 1 1 d . . . . .
H25A H 0.711885 0.229566 0.011562 0.081 Uiso 1 1 calc R U . . .
H25B H 0.757223 0.217938 -0.079232 0.081 Uiso 1 1 calc R U . . .
C27A C 0.8297(9) 0.1367(5) 0.0779(8) 0.056(4) Uani 0.57(2) 1 d . . P B 1
H27A H 0.863423 0.095395 0.087000 0.067 Uiso 0.57(2) 1 calc R U P B 1
H27B H 0.778852 0.145383 0.122661 0.067 Uiso 0.57(2) 1 calc R U P B 1
C27B C 0.8910(11) 0.1267(6) 0.0277(10) 0.050(5) Uani 0.43(2) 1 d . . P B 2
H27C H 0.895322 0.090295 0.064733 0.060 Uiso 0.43(2) 1 calc R U P B 2
H27D H 0.940358 0.120437 -0.018625 0.060 Uiso 0.43(2) 1 calc R U P B 2
C35A C 1.0196(9) 0.2188(7) 0.3460(8) 0.044(2) Uani 0.52 1 d D U P A 1
H35A H 1.029634 0.263998 0.345918 0.053 Uiso 0.52 1 calc R U P A 1
H35B H 1.093037 0.199453 0.363348 0.053 Uiso 0.52 1 calc R U P A 1
C32A C 0.8825(11) 0.1570(7) 0.2709(7) 0.048(2) Uani 0.52 1 d D U P A 1
H32A H 0.891700 0.118573 0.239172 0.058 Uiso 0.52 1 calc R U P A 1
H32B H 0.811376 0.177402 0.250253 0.058 Uiso 0.52 1 calc R U P A 1
C33A C 0.8838(9) 0.1443(6) 0.3646(7) 0.059(2) Uani 0.52 1 d D U P A 1
H33A H 0.806437 0.136868 0.381718 0.071 Uiso 0.52 1 calc R U P A 1
H33B H 0.931468 0.108150 0.380073 0.071 Uiso 0.52 1 calc R U P A 1
C34A C 0.9322(11) 0.2009(5) 0.4037(8) 0.055(2) Uani 0.52 1 d D U P A 1
H34A H 0.966522 0.192598 0.460413 0.066 Uiso 0.52 1 calc R U P A 1
H34B H 0.873966 0.233261 0.406681 0.066 Uiso 0.52 1 calc R U P A 1
O4B O 0.986(3) 0.2010(19) 0.2711(12) 0.041(2) Uani 0.48 1 d D U P A 2
C32B C 0.8890(13) 0.1699(8) 0.3017(9) 0.052(2) Uani 0.48 1 d D U P A 2
H32C H 0.903050 0.125046 0.304736 0.062 Uiso 0.48 1 calc R U P A 2
H32D H 0.821199 0.177136 0.263473 0.062 Uiso 0.48 1 calc R U P A 2
C33B C 0.8702(13) 0.1943(7) 0.3862(8) 0.062(2) Uani 0.48 1 d D U P A 2
H33C H 0.847691 0.161108 0.423629 0.074 Uiso 0.48 1 calc R U P A 2
H33D H 0.810898 0.226446 0.383107 0.074 Uiso 0.48 1 calc R U P A 2
C34B C 0.9892(12) 0.2223(8) 0.4176(9) 0.060(2) Uani 0.48 1 d D U P A 2
H34C H 0.982353 0.266384 0.431724 0.072 Uiso 0.48 1 calc R U P A 2
H34D H 1.022150 0.199921 0.467034 0.072 Uiso 0.48 1 calc R U P A 2
C35B C 1.0586(12) 0.2138(8) 0.3451(9) 0.049(2) Uani 0.48 1 d D U P A 2
H35C H 1.103133 0.251447 0.336420 0.059 Uiso 0.48 1 calc R U P A 2
H35D H 1.111937 0.179275 0.356009 0.059 Uiso 0.48 1 calc R U P A 2


_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
Ta1 P4 2.5971(10) . ?
Ta1 P2 2.6046(10) . ?
Ta1 P3 2.5778(9) . ?
Ta1 C2 2.062(4) . ?
Ta1 C1 2.055(4) . ?
Ta1 C7 2.395(4) . ?
Ta1 C3 2.411(4) . ?
Ta1 C6 2.412(4) . ?
Ta1 C5 2.424(4) . ?
Ta1 C4 2.416(4) . ?
P4 P1 2.2167(14) . ?
P4 P3 2.2005(14) . ?
P1 P2 2.2047(14) . ?
P1 C16 1.903(4) . ?
P2 P3 2.2074(14) . ?
O1 C23 1.430(5) . ?
O1 C20 1.434(6) . ?
O1 Li1 1.917(8) . ?
O4A Li1 1.87(2) . ?
O4A C35A 1.437(13) . ?
O4A C32A 1.456(12) . ?
O3 C31 1.435(6) . ?
O3 C28 1.434(7) . ?
O3 Li1 1.921(9) . ?
O009 C1 1.151(5) . ?
O00B C2 1.134(6) . ?
C12 C6 1.513(6) . ?
C12 C15 1.532(7) . ?
C12 C14 1.521(7) . ?
C12 C13 1.534(6) . ?
C7 H7 0.9500 . ?
C7 C3 1.440(6) . ?
C7 C6 1.441(6) . ?
C3 C4 1.409(7) . ?
C3 C8 1.530(6) . ?
C6 C5 1.427(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.513(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.497(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.412(6) . ?
C16 C17 1.538(7) . ?
C16 C19 1.522(6) . ?
C16 C18 1.514(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.527(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.511(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C4 H4 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.471(10) . ?
C8 C9 1.541(8) . ?
C8 C11 1.506(11) . ?
C8 C10 1.556(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.485(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Li1 O2 1.921(9) . ?
Li1 O4B 1.94(2) . ?
O2 C24 1.400(6) . ?
O2 C27A 1.501(10) . ?
O2 C27B 1.505(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.509(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C25 1.494(11) . ?
C26 C27A 1.458(13) . ?
C26 C27B 1.529(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C34A 1.491(11) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.532(12) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C34A 1.480(13) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
O4B C32B 1.449(12) . ?
O4B C35B 1.448(14) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.491(13) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34B 1.59(2) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.487(13) . ?
C35B H35C 0.9900 . ?
C35B H35D 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
P4 Ta1 P2 69.10(3) . . ?
P3 Ta1 P4 50.33(3) . . ?
P3 Ta1 P2 50.42(3) . . ?
C2 Ta1 P4 125.60(14) . . ?
C2 Ta1 P2 77.97(13) . . ?
C2 Ta1 P3 75.28(14) . . ?
C2 Ta1 C7 95.16(17) . . ?
C2 Ta1 C3 89.35(18) . . ?
C2 Ta1 C6 128.25(17) . . ?
C2 Ta1 C5 145.97(17) . . ?
C2 Ta1 C4 116.46(18) . . ?
C1 Ta1 P4 82.11(13) . . ?
C1 Ta1 P2 124.24(11) . . ?
C1 Ta1 P3 74.27(12) . . ?
C1 Ta1 C2 82.29(18) . . ?
C1 Ta1 C7 95.42(16) . . ?
C1 Ta1 C3 128.67(17) . . ?
C1 Ta1 C6 89.05(14) . . ?
C1 Ta1 C5 116.54(14) . . ?
C1 Ta1 C4 146.23(15) . . ?
C7 Ta1 P4 138.01(10) . . ?
C7 Ta1 P2 137.63(11) . . ?
C7 Ta1 P3 166.62(12) . . ?
C7 Ta1 C3 34.86(15) . . ?
C7 Ta1 C6 34.88(14) . . ?
C7 Ta1 C5 56.99(14) . . ?
C7 Ta1 C4 57.08(15) . . ?
C3 Ta1 P4 138.68(12) . . ?
C3 Ta1 P2 102.82(11) . . ?
C3 Ta1 P3 150.98(10) . . ?
C3 Ta1 C6 57.79(14) . . ?
C3 Ta1 C5 56.64(14) . . ?
C3 Ta1 C4 33.95(17) . . ?
C6 Ta1 P4 103.18(10) . . ?
C6 Ta1 P2 142.46(10) . . ?
C6 Ta1 P3 149.68(10) . . ?
C6 Ta1 C5 34.32(13) . . ?
C6 Ta1 C4 57.20(14) . . ?
C5 Ta1 P4 86.57(9) . . ?
C5 Ta1 P2 108.44(10) . . ?
C5 Ta1 P3 135.16(9) . . ?
C4 Ta1 P4 104.84(11) . . ?
C4 Ta1 P2 88.37(10) . . ?
C4 Ta1 P3 135.52(11) . . ?
C4 Ta1 C5 33.92(14) . . ?
P1 P4 Ta1 89.07(4) . . ?
P3 P4 Ta1 64.38(4) . . ?
P3 P4 P1 91.50(5) . . ?
P2 P1 P4 83.70(5) . . ?
C16 P1 P4 109.73(14) . . ?
C16 P1 P2 107.54(14) . . ?
P1 P2 Ta1 89.13(4) . . ?
P1 P2 P3 91.63(5) . . ?
P3 P2 Ta1 64.16(4) . . ?
P4 P3 Ta1 65.29(3) . . ?
P4 P3 P2 84.02(5) . . ?
P2 P3 Ta1 65.42(3) . . ?
C23 O1 C20 108.1(3) . . ?
C23 O1 Li1 126.5(4) . . ?
C20 O1 Li1 125.4(4) . . ?
C35A O4A Li1 134.6(13) . . ?
C35A O4A C32A 110.4(13) . . ?
C32A O4A Li1 113.1(12) . . ?
C31 O3 Li1 126.6(4) . . ?
C28 O3 C31 109.4(4) . . ?
C28 O3 Li1 122.2(5) . . ?
O00B C2 Ta1 179.4(5) . . ?
C6 C12 C15 112.0(4) . . ?
C6 C12 C14 111.5(4) . . ?
C6 C12 C13 107.3(4) . . ?
C15 C12 C13 107.9(4) . . ?
C14 C12 C15 108.8(4) . . ?
C14 C12 C13 109.3(4) . . ?
O009 C1 Ta1 179.4(4) . . ?
Ta1 C7 H7 119.5 . . ?
C3 C7 Ta1 73.2(2) . . ?
C3 C7 H7 126.0 . . ?
C3 C7 C6 108.0(4) . . ?
C6 C7 Ta1 73.2(2) . . ?
C6 C7 H7 126.0 . . ?
C7 C3 Ta1 72.0(2) . . ?
C7 C3 C8 124.8(4) . . ?
C4 C3 Ta1 73.2(2) . . ?
C4 C3 C7 107.6(4) . . ?
C4 C3 C8 126.2(5) . . ?
C8 C3 Ta1 131.3(3) . . ?
C12 C6 Ta1 131.7(3) . . ?
C7 C6 Ta1 71.9(2) . . ?
C7 C6 C12 126.1(4) . . ?
C5 C6 Ta1 73.3(2) . . ?
C5 C6 C12 125.5(4) . . ?
C5 C6 C7 106.6(4) . . ?
O3 C31 H31A 110.7 . . ?
O3 C31 H31B 110.7 . . ?
O3 C31 C30 105.2(4) . . ?
H31A C31 H31B 108.8 . . ?
C30 C31 H31A 110.7 . . ?
C30 C31 H31B 110.7 . . ?
O1 C23 H23A 110.9 . . ?
O1 C23 H23B 110.9 . . ?
O1 C23 C22 104.3(4) . . ?
H23A C23 H23B 108.9 . . ?
C22 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
Ta1 C5 H5 121.1 . . ?
C6 C5 Ta1 72.4(2) . . ?
C6 C5 H5 125.5 . . ?
C4 C5 Ta1 72.7(2) . . ?
C4 C5 C6 109.0(4) . . ?
C4 C5 H5 125.5 . . ?
C17 C16 P1 106.3(3) . . ?
C19 C16 P1 115.5(3) . . ?
C19 C16 C17 109.6(4) . . ?
C18 C16 P1 105.5(3) . . ?
C18 C16 C17 109.4(4) . . ?
C18 C16 C19 110.4(4) . . ?
C31 C30 H30A 111.3 . . ?
C31 C30 H30B 111.3 . . ?
C31 C30 C29 102.2(4) . . ?
H30A C30 H30B 109.2 . . ?
C29 C30 H30A 111.3 . . ?
C29 C30 H30B 111.3 . . ?
O1 C20 H20A 110.4 . . ?
O1 C20 H20B 110.4 . . ?
O1 C20 C21 106.8(4) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Ta1 C4 H4 119.9 . . ?
C3 C4 Ta1 72.9(2) . . ?
C3 C4 C5 108.8(4) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 Ta1 73.4(2) . . ?
C5 C4 H4 125.6 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C29 H29A 111.0 . . ?
C30 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
C28 C29 C30 103.9(5) . . ?
C28 C29 H29A 111.0 . . ?
C28 C29 H29B 111.0 . . ?
C3 C8 C9 110.7(4) . . ?
C3 C8 C10 106.0(5) . . ?
C9 C8 C10 107.9(6) . . ?
C11 C8 C3 112.1(5) . . ?
C11 C8 C9 109.2(5) . . ?
C11 C8 C10 110.7(6) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 C20 105.1(5) . . ?
C22 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C28 C29 108.1(5) . . ?
O3 C28 H28A 110.1 . . ?
O3 C28 H28B 110.1 . . ?
C29 C28 H28A 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C21 C22 C23 105.1(5) . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 Li1 O3 115.5(4) . . ?
O1 Li1 O2 108.7(4) . . ?
O1 Li1 O4B 109.3(10) . . ?
O4A Li1 O1 112.6(9) . . ?
O4A Li1 O3 106.1(14) . . ?
O4A Li1 O2 109.5(9) . . ?
O3 Li1 O2 104.0(5) . . ?
O3 Li1 O4B 106.4(15) . . ?
O2 Li1 O4B 112.9(9) . . ?
C24 O2 Li1 125.9(4) . . ?
C24 O2 C27A 109.5(5) . . ?
C24 O2 C27B 99.7(7) . . ?
C27A O2 Li1 123.1(5) . . ?
C27B O2 Li1 125.6(6) . . ?
O2 C24 H24 127.6 . . ?
O2 C24 C25 104.7(4) . . ?
C25 C24 H24 127.6 . . ?
H26A C26 H26B 109.3 . . ?
H26C C26 H26D 109.0 . . ?
C25 C26 H26A 111.5 . . ?
C25 C26 H26B 111.5 . . ?
C25 C26 H26C 111.0 . . ?
C25 C26 H26D 111.0 . . ?
C25 C26 C27B 103.6(6) . . ?
C27A C26 H26A 111.5 . . ?
C27A C26 H26B 111.5 . . ?
C27A C26 C25 101.5(7) . . ?
C27B C26 H26C 111.0 . . ?
C27B C26 H26D 111.0 . . ?
C24 C25 H25A 111.0 . . ?
C24 C25 H25B 111.0 . . ?
C26 C25 C24 103.9(5) . . ?
C26 C25 H25A 111.0 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 109.0 . . ?
O2 C27A H27A 111.1 . . ?
O2 C27A H27B 111.1 . . ?
C26 C27A O2 103.4(7) . . ?
C26 C27A H27A 111.1 . . ?
C26 C27A H27B 111.1 . . ?
H27A C27A H27B 109.0 . . ?
O2 C27B C26 99.9(9) . . ?
O2 C27B H27C 111.8 . . ?
O2 C27B H27D 111.8 . . ?
C26 C27B H27C 111.8 . . ?
C26 C27B H27D 111.8 . . ?
H27C C27B H27D 109.5 . . ?
O4A C35A H35A 110.5 . . ?
O4A C35A H35B 110.5 . . ?
O4A C35A C34A 106.2(12) . . ?
H35A C35A H35B 108.7 . . ?
C34A C35A H35A 110.5 . . ?
C34A C35A H35B 110.5 . . ?
O4A C32A H32A 111.2 . . ?
O4A C32A H32B 111.2 . . ?
O4A C32A C33A 102.8(12) . . ?
H32A C32A H32B 109.1 . . ?
C33A C32A H32A 111.2 . . ?
C33A C32A H32B 111.2 . . ?
C32A C33A H33A 110.9 . . ?
C32A C33A H33B 110.9 . . ?
H33A C33A H33B 108.9 . . ?
C34A C33A C32A 104.2(10) . . ?
C34A C33A H33A 110.9 . . ?
C34A C33A H33B 110.9 . . ?
C35A C34A H34A 111.2 . . ?
C35A C34A H34B 111.2 . . ?
C33A C34A C35A 102.7(10) . . ?
C33A C34A H34A 111.2 . . ?
C33A C34A H34B 111.2 . . ?
H34A C34A H34B 109.1 . . ?
C32B O4B Li1 126.8(13) . . ?
C35B O4B Li1 123.5(16) . . ?
C35B O4B C32B 104.6(14) . . ?
O4B C32B H32C 110.0 . . ?
O4B C32B H32D 110.0 . . ?
O4B C32B C33B 108.4(15) . . ?
H32C C32B H32D 108.4 . . ?
C33B C32B H32C 110.0 . . ?
C33B C32B H32D 110.0 . . ?
C32B C33B H33C 111.0 . . ?
C32B C33B H33D 111.0 . . ?
C32B C33B C34B 104.0(11) . . ?
H33C C33B H33D 109.0 . . ?
C34B C33B H33C 111.0 . . ?
C34B C33B H33D 111.0 . . ?
C33B C34B H34C 111.1 . . ?
C33B C34B H34D 111.1 . . ?
H34C C34B H34D 109.1 . . ?
C35B C34B C33B 103.4(12) . . ?
C35B C34B H34C 111.1 . . ?
C35B C34B H34D 111.1 . . ?
O4B C35B C34B 109.8(15) . . ?
O4B C35B H35C 109.7 . . ?
O4B C35B H35D 109.7 . . ?
C34B C35B H35C 109.7 . . ?
C34B C35B H35D 109.7 . . ?
H35C C35B H35D 108.2 . . ?

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
Ta1 C7 C3 C4 -65.0(2) . . . . ?
Ta1 C7 C3 C8 128.3(5) . . . . ?
Ta1 C7 C6 C12 -128.9(4) . . . . ?
Ta1 C7 C6 C5 65.7(2) . . . . ?
Ta1 C3 C4 C5 -65.1(2) . . . . ?
Ta1 C3 C8 C9 -51.7(8) . . . . ?
Ta1 C3 C8 C11 70.5(6) . . . . ?
Ta1 C3 C8 C10 -168.5(5) . . . . ?
Ta1 C6 C5 C4 63.9(2) . . . . ?
Ta1 C5 C4 C3 64.7(3) . . . . ?
O1 C23 C22 C21 31.3(7) . . . . ?
O1 C20 C21 C22 0.0(6) . . . . ?
O4A C35A C34A C33A 30(2) . . . . ?
O4A C32A C33A C34A 31(2) . . . . ?
O3 C31 C30 C29 -31.7(5) . . . . ?
C12 C6 C5 Ta1 129.7(4) . . . . ?
C12 C6 C5 C4 -166.3(3) . . . . ?
C7 C3 C4 Ta1 64.2(3) . . . . ?
C7 C3 C4 C5 -0.9(4) . . . . ?
C7 C3 C8 C9 -148.0(5) . . . . ?
C7 C3 C8 C11 -25.7(7) . . . . ?
C7 C3 C8 C10 95.2(7) . . . . ?
C7 C6 C5 Ta1 -64.7(3) . . . . ?
C7 C6 C5 C4 -0.8(4) . . . . ?
C3 C7 C6 Ta1 -65.4(3) . . . . ?
C3 C7 C6 C12 165.7(4) . . . . ?
C3 C7 C6 C5 0.2(4) . . . . ?
C6 C7 C3 Ta1 65.4(3) . . . . ?
C6 C7 C3 C4 0.4(4) . . . . ?
C6 C7 C3 C8 -166.3(4) . . . . ?
C6 C5 C4 Ta1 -63.7(2) . . . . ?
C6 C5 C4 C3 1.0(4) . . . . ?
C31 O3 C28 C29 0.9(8) . . . . ?
C31 C30 C29 C28 31.9(6) . . . . ?
C23 O1 C20 C21 20.2(5) . . . . ?
C30 C29 C28 O3 -21.0(7) . . . . ?
C20 O1 C23 C22 -32.1(6) . . . . ?
C20 C21 C22 C23 -18.9(7) . . . . ?
C4 C3 C8 C9 47.8(7) . . . . ?
C4 C3 C8 C11 170.0(5) . . . . ?
C4 C3 C8 C10 -69.0(7) . . . . ?
C8 C3 C4 Ta1 -129.3(4) . . . . ?
C8 C3 C4 C5 165.6(4) . . . . ?
C15 C12 C6 Ta1 -66.4(5) . . . . ?
C15 C12 C6 C7 31.3(6) . . . . ?
C15 C12 C6 C5 -165.9(4) . . . . ?
C14 C12 C6 Ta1 55.7(5) . . . . ?
C14 C12 C6 C7 153.5(4) . . . . ?
C14 C12 C6 C5 -43.7(5) . . . . ?
C28 O3 C31 C30 19.9(6) . . . . ?
C13 C12 C6 Ta1 175.3(4) . . . . ?
C13 C12 C6 C7 -86.9(6) . . . . ?
C13 C12 C6 C5 75.9(5) . . . . ?
Li1 O1 C23 C22 146.5(5) . . . . ?
Li1 O1 C20 C21 -158.3(5) . . . . ?
Li1 O4A C35A C34A -174(3) . . . . ?
Li1 O4A C32A C33A 155(2) . . . . ?
Li1 O3 C31 C30 -175.6(5) . . . . ?
Li1 O3 C28 C29 -164.5(5) . . . . ?
Li1 O2 C24 C25 -162.4(6) . . . . ?
Li1 O2 C27A C26 -171.7(7) . . . . ?
Li1 O2 C27B C26 159.9(6) . . . . ?
Li1 O4B C32B C33B -173(3) . . . . ?
Li1 O4B C35B C34B 174(2) . . . . ?
O2 C24 C25 C26 -27.4(7) . . . . ?
C24 O2 C27A C26 21.6(11) . . . . ?
C24 O2 C27B C26 -51.4(9) . . . . ?
C25 C26 C27A O2 -37.4(10) . . . . ?
C25 C26 C27B O2 33.9(11) . . . . ?
C27A O2 C24 C25 3.9(9) . . . . ?
C27A C26 C25 C24 40.4(8) . . . . ?
C27B O2 C24 C25 49.1(8) . . . . ?
C27B C26 C25 C24 -5.7(10) . . . . ?
C35A O4A Li1 O1 -40(5) . . . . ?
C35A O4A Li1 O3 87(4) . . . . ?
C35A O4A Li1 O2 -161(4) . . . . ?
C35A O4A C32A C33A -12(3) . . . . ?
C32A O4A Li1 O1 158(2) . . . . ?
C32A O4A Li1 O3 -75(3) . . . . ?
C32A O4A Li1 O2 37(3) . . . . ?
C32A O4A C35A C34A -11(3) . . . . ?
C32A C33A C34A C35A -37.2(14) . . . . ?
O4B C32B C33B C34B -22(2) . . . . ?
C32B O4B C35B C34B -30(3) . . . . ?
C32B C33B C34B C35B 3.4(16) . . . . ?
C33B C34B C35B O4B 16(2) . . . . ?
C35B O4B C32B C33B 32(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.296
_oxdiff_exptl_absorpt_empirical_full_min 0.152
####################################################################### 
# 
# 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_fr110_op_abs
_database_code_depnum_ccdc_archive 'CCDC 2026419'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-10-09 downloaded from the CCDC.
;
_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6105)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H22 O3 P4 Ta, C27 H37 N2, 1[C4H10O]'
_chemical_formula_sum            'C46 H69 N2 O4 P4 Ta'
_chemical_formula_weight         1018.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H69N2O5P4Ta
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -5.7959 5.2718 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.8677(4)
_cell_length_b                   17.9409(3)
_cell_length_c                   27.8048(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9910.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16989
_cell_measurement_temperature    122.99(19)
_cell_measurement_theta_max      73.8120
_cell_measurement_theta_min      3.1420
_shelx_estimated_absorpt_T_max   0.766
_shelx_estimated_absorpt_T_min   0.427
_exptl_absorpt_coefficient_mu    5.631
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 1 13 0.0246
8 0 -14 0.0429
-5 7 -13 0.0653
0 12 2 0.0250
0 -12 -2 0.0250
4 -6 14 0.0606
-10 7 -2 0.0433
2 1 2 0.0748
4 7 13 0.0466

_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.9755 0.9863 13.0095 -0.3640 -0.9373 0.0035
7.9747 0.0129 -14.0119 0.3639 0.9153 0.1228
-5.0150 6.9979 -13.0206 0.0766 0.1867 0.9957
-0.0055 12.0096 1.9701 0.7329 -0.4587 0.5728
0.0055 -12.0096 -1.9701 -0.7329 0.4587 -0.5728
4.0166 -5.9987 14.0192 -0.0659 -0.2983 -0.9338
-9.9965 6.9898 -2.0121 -0.1387 -0.4861 0.8465
1.9993 1.0001 2.0006 0.1806 -0.0483 -0.0937
3.7103 7.3135 13.0458 0.7132 -0.6761 -0.1851

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50470
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.366
_diffrn_reflns_theta_min         3.179
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.99(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  23.00   1.00    7.50    --  -44.08  57.00-180.00   87
  2  ω   -110.00 -53.00   1.00    7.50    --  -44.08 -38.00   0.00   57
  3  ω     82.00 164.00   1.00   60.00    --  104.50  45.00 120.00   82
  4  ω     79.00 170.00   1.00   60.00    --  104.50  61.00 -30.00   91
  5  ω     88.00 149.00   1.00   60.00    --  104.50  30.00-120.00   61
  6  ω     55.00  82.00   1.00   60.00    --  104.50 -30.00   0.00   27
  7  ω     35.00  76.00   1.00   60.00    --  104.50 -30.00  90.00   41
  8  ω     14.00 116.00   1.00    7.50    --   44.08  77.00-180.00  102
  9  ω     20.00 113.00   1.00    7.50    --   44.08  57.00  90.00   93
 10  ω     23.00 109.00   1.00   60.00    --  104.50 -94.00 -90.00   86
 11  ω     73.00 112.00   1.00   60.00    --  104.50 125.00-120.00   39
 12  ω     36.00  96.00   1.00   60.00    --  104.50 -45.00 -60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0548867000
_diffrn_orient_matrix_UB_12      0.0601784000
_diffrn_orient_matrix_UB_13      0.0053229000
_diffrn_orient_matrix_UB_21      0.0360933000
_diffrn_orient_matrix_UB_22      -0.0308261000
_diffrn_orient_matrix_UB_23      -0.0448080000
_diffrn_orient_matrix_UB_31      -0.0411812000
_diffrn_orient_matrix_UB_32      0.0529477000
_diffrn_orient_matrix_UB_33      -0.0321565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8929
_reflns_number_total             9939
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.164
_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)+(0.0026P)²+99.5728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1519
_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. Restrained distances
 C8A-C9A \\sim C14B-C12B \\sim C10A-C8A \\sim C11A-C8A \\sim C12B-C15B \\sim
C13B-C12B
 with sigma of 0.02
 C11A-C9A \\sim C9A-C10A \\sim C10A-C11A
 with sigma of 0.02
 C10B-C8B \\sim C13A-C12A \\sim C9B-C8B \\sim C11B-C8B \\sim C15A-C12A \\sim
C8B-C14A
 with sigma of 0.02
 C8B-C3B \\sim C5A-C12A \\sim C3A-C8A \\sim C12B-C5B
 with sigma of 0.02
 C13A-C15A \\sim C15A-C14A \\sim C14A-C13A
 with sigma of 0.02
 C4A-C5A \\sim C6A-C5A \\sim C6A-C7A \\sim C7A-C3A \\sim C3A-C4A \\sim C4B-C5B
\\sim C4B-C3B \\sim C7B-C3B
 \\sim C7B-C6B \\sim C6B-C5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C18 \\sim C17 \\sim N2: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C8A \\sim C9A \\sim C15B \\sim C12A \\sim C14A \\sim C13A \\sim C15A \\sim C11A
\\sim C12B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 1.7A
C29B \\sim C29A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C6A \\sim C7A \\sim C3A \\sim C4A \\sim C5A \\sim C5B \\sim C3B: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
4. Others
 Sof(H28A)=Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(H28)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C5B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C8B)=Sof(C6B)=Sof(H6B)=Sof(C12B)=Sof(C7B)=Sof(H7B)=Sof(C10B)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C13B)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C11B)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(2)
 Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C15A)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C5A)=Sof(C4A)=
 Sof(H4A)=Sof(C3A)=Sof(C7A)=Sof(H7A)=Sof(C6A)=Sof(H6A)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(2)
 Sof(Ta1B)=1-FVAR(3)
 Sof(Ta1A)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C28(H28A), C25(H25), C37(H37), C40(H40)
5.b Me refined with everything fixed:
 C15A(H15D,H15E,H15F)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C35(H35), C33(H33), C34(H34), C17(H17), C4B(H4B),
 C21(H21), C23(H23), C22(H22), C6B(H6B), C7B(H7B), C4A(H4A), C7A(H7A), C6A(H6A)
5.d Idealised Me refined as rotating group:
 C15B(H15A,H15B,H15C), C26(H26A,H26B,H26C), C39(H39A,H39B,H39C), C10B(H10A,
 H10B,H10C), C30(H30A,H30B,H30C), C27(H27A,H27B,H27C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C14B(H14A,H14B,H14C), C38(H38A,H38B,H38C), C13B(H13A,H13B,
 H13C), C9B(H9BA,H9BB,H9BC), C29A(H29A,H29B,H29C), C11B(H11A,H11B,H11C),
 C29B(H29D,H29E,H29F), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C11A(H11D,
 H11E,H11F), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_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
Ta1A Ta 0.56230(11) 0.77252(14) 0.29414(9) 0.0179(6) Uani 0.415(14) 1 d . . P A
1
P3 P 0.53992(10) 0.76185(14) 0.38619(7) 0.0461(5) Uani 1 1 d . . . . .
P4 P 0.61396(11) 0.84917(13) 0.36801(8) 0.0496(5) Uani 1 1 d . . . . .
P2 P 0.61421(11) 0.67831(13) 0.36205(9) 0.0530(5) Uani 1 1 d . . . . .
P1 P 0.68759(11) 0.76254(14) 0.38189(10) 0.0563(6) Uani 1 1 d . . . . .
N2 N 0.9041(3) 0.7658(3) 0.42761(19) 0.0338(12) Uani 1 1 d . U . . .
N1 N 0.8963(3) 0.7522(4) 0.50458(19) 0.0375(13) Uani 1 1 d . . . . .
O2 O 0.4494(4) 0.8879(4) 0.3039(2) 0.0678(18) Uani 1 1 d . . . . .
O1 O 0.4471(3) 0.6517(4) 0.2971(2) 0.0583(16) Uani 1 1 d . . . . .
C16 C 0.8624(3) 0.7559(4) 0.4639(2) 0.0314(14) Uani 1 1 d . . . . .
H16 H 0.814845 0.751979 0.461211 0.038 Uiso 1 1 calc R U . . .
O3 O 0.7235(3) 0.7581(4) 0.4297(3) 0.0736(19) Uani 1 1 d . . . . .
C31 C 0.8868(3) 0.7691(4) 0.3774(2) 0.0296(13) Uani 1 1 d . . . . .
C18 C 0.9687(4) 0.7696(5) 0.4462(3) 0.0450(16) Uani 1 1 d . U . . .
H18 H 1.009160 0.777024 0.428620 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8725(4) 0.8390(5) 0.3057(3) 0.0436(18) Uani 1 1 d . . . . .
H35 H 0.870168 0.884985 0.288856 0.052 Uiso 1 1 calc R U . . .
C32 C 0.8807(3) 0.7022(4) 0.3531(3) 0.0355(15) Uani 1 1 d . . . . .
C36 C 0.8828(3) 0.8399(4) 0.3559(3) 0.0343(15) Uani 1 1 d . . . . .
C20 C 0.8627(4) 0.6686(5) 0.5681(3) 0.0430(18) Uani 1 1 d . . . . .
C33 C 0.8703(4) 0.7061(5) 0.3037(3) 0.0419(18) Uani 1 1 d . . . . .
H33 H 0.866351 0.661211 0.285766 0.050 Uiso 1 1 calc R U . . .
C34 C 0.8655(4) 0.7727(5) 0.2802(3) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.857497 0.773773 0.246532 0.058 Uiso 1 1 calc R U . . .
C1 C 0.4913(5) 0.6928(5) 0.2981(3) 0.051(2) Uani 1 1 d . . . . .
C2 C 0.4931(5) 0.8454(5) 0.3023(3) 0.051(2) Uani 1 1 d . . . . .
C28 C 0.8644(4) 0.8827(5) 0.5605(3) 0.0483(19) Uani 1 1 d . . . . .
H28 H 0.879630 0.881198 0.526199 0.058 Uiso 0.67(4) 1 calc R U P B 1
H28A H 0.891417 0.872215 0.530883 0.058 Uiso 0.33(4) 1 calc R U P B 2
C19 C 0.8691(3) 0.7409(5) 0.5525(2) 0.0372(16) Uani 1 1 d . . . . .
C25 C 0.8875(4) 0.6026(5) 0.5382(4) 0.055(2) Uani 1 1 d . . . . .
H25 H 0.913622 0.623540 0.510570 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9633(3) 0.7610(5) 0.4929(3) 0.0441(17) Uani 1 1 d . U . . .
H17 H 0.999599 0.760884 0.515153 0.053 Uiso 1 1 calc R U . . .
C5B C 0.6220(6) 0.8371(6) 0.2323(5) 0.037(2) Uani 0.789(7) 1 d D U P A 2
C3B C 0.6196(6) 0.7081(6) 0.2282(4) 0.038(2) Uani 0.789(7) 1 d D U P A 2
C4B C 0.6581(4) 0.7707(5) 0.2422(3) 0.036(2) Uani 0.789(7) 1 d D . P A 2
H4B H 0.701745 0.768603 0.256146 0.043 Uiso 0.789(7) 1 calc R U P A 2
C24 C 0.8522(3) 0.8045(5) 0.5788(3) 0.0410(17) Uani 1 1 d . . . . .
C21 C 0.8346(4) 0.6586(5) 0.6140(3) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.827943 0.609796 0.626441 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8266(4) 0.7906(5) 0.6242(3) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.815400 0.831419 0.644436 0.057 Uiso 1 1 calc R U . . .
C15B C 0.6696(7) 0.9317(12) 0.1800(4) 0.066(3) Uani 0.789(7) 1 d D U P A 2
H15A H 0.629067 0.935628 0.160150 0.099 Uiso 0.789(7) 1 calc R U P A 2
H15B H 0.697910 0.890978 0.168081 0.099 Uiso 0.789(7) 1 calc R U P A 2
H15C H 0.694800 0.978640 0.178490 0.099 Uiso 0.789(7) 1 calc R U P A 2
C37 C 0.8833(4) 0.6252(5) 0.3774(3) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.884891 0.636701 0.412603 0.063 Uiso 1 1 calc R U . . .
C8B C 0.6442(6) 0.6285(8) 0.2219(4) 0.063(5) Uani 0.789(7) 1 d D . P A 2
C22 C 0.8169(4) 0.7194(6) 0.6405(3) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.797203 0.712117 0.671259 0.064 Uiso 1 1 calc R U . . .
C26 C 0.8289(5) 0.5599(6) 0.5173(5) 0.085(4) Uani 1 1 d . . . . .
H26A H 0.845843 0.520381 0.496168 0.128 Uiso 1 1 calc R U . . .
H26B H 0.800361 0.593900 0.498659 0.128 Uiso 1 1 calc R U . . .
H26C H 0.802482 0.537758 0.543359 0.128 Uiso 1 1 calc R U . . .
C40 C 0.8856(4) 0.9106(4) 0.3835(3) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.891500 0.897121 0.418129 0.062 Uiso 1 1 calc R U . . .
C39 C 0.8198(5) 0.5813(5) 0.3713(4) 0.065(3) Uani 1 1 d . . . . .
H39A H 0.814239 0.567949 0.337399 0.097 Uiso 1 1 calc R U . . .
H39B H 0.781393 0.611425 0.381838 0.097 Uiso 1 1 calc R U . . .
H39C H 0.822292 0.535840 0.390787 0.097 Uiso 1 1 calc R U . . .
C6B C 0.5582(5) 0.8150(6) 0.2141(3) 0.042(2) Uani 0.789(7) 1 d D . P A 2
H6B H 0.522550 0.847473 0.205270 0.050 Uiso 0.789(7) 1 calc R U P A 2
C12B C 0.6495(5) 0.9160(7) 0.2323(4) 0.055(3) Uani 0.789(7) 1 d D U P A 2
C7B C 0.5570(4) 0.7364(6) 0.2114(3) 0.042(2) Uani 0.789(7) 1 d D . P A 2
H7B H 0.520325 0.707235 0.200138 0.051 Uiso 0.789(7) 1 calc R U P A 2
C10B C 0.6554(8) 0.6189(10) 0.1675(5) 0.077(5) Uani 0.789(7) 1 d D . P A 2
H10A H 0.611747 0.615609 0.151230 0.116 Uiso 0.789(7) 1 calc R U P A 2
H10B H 0.681102 0.573184 0.161593 0.116 Uiso 0.789(7) 1 calc R U P A 2
H10C H 0.680447 0.661802 0.155041 0.116 Uiso 0.789(7) 1 calc R U P A 2
C30 C 0.9162(6) 0.9227(6) 0.5912(4) 0.081(3) Uani 1 1 d . . . . .
H30A H 0.901913 0.921597 0.624912 0.121 Uiso 1 1 calc R U . . .
H30B H 0.920220 0.974540 0.580476 0.121 Uiso 1 1 calc R U . . .
H30C H 0.959833 0.897751 0.587992 0.121 Uiso 1 1 calc R U . . .
C27 C 0.9346(7) 0.5520(7) 0.5660(5) 0.094(4) Uani 1 1 d . . . . .
H27A H 0.909104 0.525271 0.590754 0.141 Uiso 1 1 calc R U . . .
H27B H 0.969824 0.581998 0.581243 0.141 Uiso 1 1 calc R U . . .
H27C H 0.955181 0.516059 0.543921 0.141 Uiso 1 1 calc R U . . .
C41 C 0.8214(5) 0.9540(6) 0.3796(5) 0.081(4) Uani 1 1 d . . . . .
H41A H 0.824398 0.998893 0.399580 0.121 Uiso 1 1 calc R U . . .
H41B H 0.783722 0.923165 0.390621 0.121 Uiso 1 1 calc R U . . .
H41C H 0.813995 0.968438 0.345996 0.121 Uiso 1 1 calc R U . . .
C42 C 0.9465(5) 0.9578(6) 0.3689(5) 0.085(4) Uani 1 1 d . . . . .
H42A H 0.942494 0.971983 0.335030 0.128 Uiso 1 1 calc R U . . .
H42B H 0.987803 0.928832 0.373622 0.128 Uiso 1 1 calc R U . . .
H42C H 0.948198 1.002817 0.388884 0.128 Uiso 1 1 calc R U . . .
C14B C 0.5973(7) 0.9716(6) 0.2497(5) 0.065(3) Uani 0.789(7) 1 d D . P A 2
H14A H 0.590985 0.966003 0.284423 0.097 Uiso 0.789(7) 1 calc R U P A 2
H14B H 0.554461 0.962439 0.233175 0.097 Uiso 0.789(7) 1 calc R U P A 2
H14C H 0.612663 1.022357 0.242583 0.097 Uiso 0.789(7) 1 calc R U P A 2
C38 C 0.9450(5) 0.5843(7) 0.3685(6) 0.107(5) Uani 1 1 d . . . . .
H38A H 0.943179 0.536157 0.385169 0.161 Uiso 1 1 calc R U . . .
H38B H 0.983448 0.613067 0.380474 0.161 Uiso 1 1 calc R U . . .
H38C H 0.950151 0.575888 0.333879 0.161 Uiso 1 1 calc R U . . .
C13B C 0.7122(6) 0.9212(8) 0.2642(5) 0.075(4) Uani 0.789(7) 1 d D . P A 2
H13A H 0.726623 0.973270 0.266453 0.113 Uiso 0.789(7) 1 calc R U P A 2
H13B H 0.748479 0.891245 0.250095 0.113 Uiso 0.789(7) 1 calc R U P A 2
H13C H 0.701606 0.902270 0.296359 0.113 Uiso 0.789(7) 1 calc R U P A 2
C9B C 0.7117(7) 0.6196(7) 0.2479(5) 0.080(4) Uani 0.789(7) 1 d D . P A 2
H9BA H 0.743000 0.658024 0.236714 0.119 Uiso 0.789(7) 1 calc R U P A 2
H9BB H 0.730356 0.570174 0.240948 0.119 Uiso 0.789(7) 1 calc R U P A 2
H9BC H 0.704780 0.624799 0.282619 0.119 Uiso 0.789(7) 1 calc R U P A 2
C29A C 0.8005(9) 0.9335(13) 0.5654(12) 0.078(7) Uani 0.67(4) 1 d . U P B 1
H29A H 0.764042 0.913206 0.545596 0.116 Uiso 0.67(4) 1 calc R U P B 1
H29B H 0.811286 0.984078 0.554646 0.116 Uiso 0.67(4) 1 calc R U P B 1
H29C H 0.786174 0.934823 0.599150 0.116 Uiso 0.67(4) 1 calc R U P B 1
C11B C 0.5940(8) 0.5705(7) 0.2403(5) 0.071(4) Uani 0.789(7) 1 d D . P A 2
H11A H 0.584079 0.580120 0.274266 0.106 Uiso 0.789(7) 1 calc R U P A 2
H11B H 0.613299 0.520528 0.236873 0.106 Uiso 0.789(7) 1 calc R U P A 2
H11C H 0.552309 0.573727 0.221537 0.106 Uiso 0.789(7) 1 calc R U P A 2
C29B C 0.800(2) 0.908(2) 0.539(2) 0.081(9) Uani 0.33(4) 1 d . U P B 2
H29D H 0.784454 0.870890 0.515922 0.121 Uiso 0.33(4) 1 calc R U P B 2
H29E H 0.807552 0.955724 0.522553 0.121 Uiso 0.33(4) 1 calc R U P B 2
H29F H 0.766765 0.914574 0.564486 0.121 Uiso 0.33(4) 1 calc R U P B 2
Ta1B Ta 0.5764(3) 0.76493(16) 0.29964(14) 0.0537(6) Uani 0.585(14) 1 d . . P A
2
C12A C 0.626(3) 0.6255(18) 0.2174(14) 0.053(9) Uani 0.211(7) 1 d D U P A 1
C13A C 0.6805(19) 0.605(3) 0.1807(16) 0.050(10) Uani 0.211(7) 1 d D U P A 1
H13D H 0.724861 0.618281 0.193468 0.074 Uiso 0.211(7) 1 calc R U P A 1
H13E H 0.672520 0.632167 0.150647 0.074 Uiso 0.211(7) 1 calc R U P A 1
H13F H 0.678945 0.551222 0.174389 0.074 Uiso 0.211(7) 1 calc R U P A 1
C15A C 0.630(2) 0.570(2) 0.2591(15) 0.060(10) Uani 0.211(7) 1 d D U P A 1
H15D H 0.626050 0.518992 0.246556 0.090 Uiso 0.2111 1 calc . U P A 1
H15E H 0.592368 0.579283 0.281486 0.090 Uiso 0.2111 1 calc . U P A 1
H15F H 0.672497 0.575712 0.276082 0.090 Uiso 0.2111 1 calc . U P A 1
C14A C 0.5568(19) 0.6168(18) 0.1928(14) 0.057(9) Uani 0.211(7) 1 d D U P A 1
H14D H 0.555631 0.647291 0.163507 0.086 Uiso 0.211(7) 1 calc R U P A 1
H14E H 0.521296 0.633285 0.214782 0.086 Uiso 0.211(7) 1 calc R U P A 1
H14F H 0.549607 0.564397 0.184324 0.086 Uiso 0.211(7) 1 calc R U P A 1
C5A C 0.633(2) 0.7032(18) 0.2385(17) 0.035(4) Uani 0.211(7) 1 d D U P A 1
C4A C 0.6028(16) 0.7691(17) 0.2204(10) 0.036(3) Uani 0.211(7) 1 d D U P A 1
H4A H 0.566026 0.770489 0.198568 0.043 Uiso 0.211(7) 1 calc R U P A 1
C3A C 0.636(2) 0.8326(19) 0.240(2) 0.036(4) Uani 0.211(7) 1 d D U P A 1
C7A C 0.6915(15) 0.8068(15) 0.2664(11) 0.036(4) Uani 0.211(7) 1 d D U P A 1
H7A H 0.724102 0.836565 0.282437 0.043 Uiso 0.211(7) 1 calc R U P A 1
C6A C 0.6895(14) 0.7280(15) 0.2648(10) 0.034(4) Uani 0.211(7) 1 d D U P A 1
H6A H 0.721767 0.696163 0.279408 0.040 Uiso 0.211(7) 1 calc R U P A 1
C11A C 0.691(2) 0.935(4) 0.1872(15) 0.058(7) Uani 0.211(7) 1 d D U P A 1
H11D H 0.734792 0.919818 0.200825 0.086 Uiso 0.211(7) 1 calc R U P A 1
H11E H 0.691088 0.989401 0.182891 0.086 Uiso 0.211(7) 1 calc R U P A 1
H11F H 0.684796 0.910780 0.156077 0.086 Uiso 0.211(7) 1 calc R U P A 1
C8A C 0.6347(16) 0.913(2) 0.2215(12) 0.056(5) Uani 0.211(7) 1 d D U P A 1
C9A C 0.638(2) 0.968(2) 0.2628(12) 0.053(7) Uani 0.211(7) 1 d D U P A 1
H9AA H 0.592268 0.976654 0.275478 0.080 Uiso 0.211(7) 1 calc R U P A 1
H9AB H 0.656123 1.015819 0.251143 0.080 Uiso 0.211(7) 1 calc R U P A 1
H9AC H 0.666632 0.948820 0.288391 0.080 Uiso 0.211(7) 1 calc R U P A 1
C10A C 0.5697(16) 0.930(2) 0.1944(12) 0.060(13) Uani 0.211(7) 1 d D . P A 1
H10D H 0.577617 0.925820 0.159709 0.089 Uiso 0.211(7) 1 calc R U P A 1
H10E H 0.555047 0.980846 0.202041 0.089 Uiso 0.211(7) 1 calc R U P A 1
H10F H 0.534677 0.894601 0.204043 0.089 Uiso 0.211(7) 1 calc R U P A 1
H1 H 0.736(4) 0.764(5) 0.346(3) 0.06(2) Uiso 1 1 d . . . . .


_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
Ta1A P3 2.605(3) . ?
Ta1A P4 2.676(3) . ?
Ta1A P2 2.736(4) . ?
Ta1A C1 2.012(10) . ?
Ta1A C2 1.911(9) . ?
Ta1A C5A 2.43(5) . ?
Ta1A C4A 2.20(3) . ?
Ta1A C3A 2.37(6) . ?
P3 P4 2.208(3) . ?
P3 P2 2.208(3) . ?
P3 Ta1B 2.514(3) . ?
P4 P1 2.169(3) . ?
P4 Ta1B 2.541(4) . ?
P2 P1 2.171(3) . ?
P2 Ta1B 2.447(6) . ?
P1 O3 1.511(7) . ?
P1 H1 1.40(8) . ?
N2 C16 1.319(8) . ?
N2 C31 1.439(8) . ?
N2 C18 1.387(8) . ?
N1 C16 1.317(8) . ?
N1 C19 1.453(8) . ?
N1 C17 1.378(9) . ?
O2 C2 1.156(10) . ?
O1 C1 1.146(11) . ?
C16 H16 0.9500 . ?
C31 C32 1.383(9) . ?
C31 C36 1.406(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.312(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(10) . ?
C35 C34 1.393(12) . ?
C32 C33 1.391(10) . ?
C32 C37 1.540(11) . ?
C36 C40 1.484(10) . ?
C20 C19 1.374(11) . ?
C20 C25 1.528(12) . ?
C20 C21 1.404(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.364(12) . ?
C34 H34 0.9500 . ?
C1 Ta1B 2.129(11) . ?
C2 Ta1B 2.198(11) . ?
C28 H28 1.0000 . ?
C28 H28A 1.0000 . ?
C28 C24 1.513(11) . ?
C28 C30 1.517(12) . ?
C28 C29A 1.57(2) . ?
C28 C29B 1.48(4) . ?
C19 C24 1.395(11) . ?
C25 H25 1.0000 . ?
C25 C26 1.510(12) . ?
C25 C27 1.516(14) . ?
C17 H17 0.9500 . ?
C5B C4B 1.417(11) . ?
C5B C6B 1.421(10) . ?
C5B C12B 1.517(12) . ?
C5B Ta1B 2.450(14) . ?
C3B C4B 1.414(10) . ?
C3B C8B 1.520(13) . ?
C3B C7B 1.423(10) . ?
C3B Ta1B 2.393(12) . ?
C4B H4B 0.9500 . ?
C4B Ta1B 2.280(8) . ?
C24 C23 1.382(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.362(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.371(12) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C15B C12B 1.532(11) . ?
C37 H37 1.0000 . ?
C37 C39 1.496(11) . ?
C37 C38 1.450(14) . ?
C8B C10B 1.538(13) . ?
C8B C9B 1.530(13) . ?
C8B C11B 1.530(13) . ?
C22 H22 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.499(12) . ?
C40 C42 1.531(13) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.411(11) . ?
C6B Ta1B 2.568(10) . ?
C12B C14B 1.520(12) . ?
C12B C13B 1.532(12) . ?
C7B H7B 0.9500 . ?
C7B Ta1B 2.537(9) . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C12A C13A 1.533(17) . ?
C12A C15A 1.533(17) . ?
C12A C14A 1.55(7) . ?
C12A C5A 1.518(18) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C5A C4A 1.415(15) . ?
C5A C6A 1.417(16) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.418(15) . ?
C3A C7A 1.416(16) . ?
C3A C8A 1.522(18) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.414(15) . ?
C6A H6A 0.9500 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C11A C8A 1.529(17) . ?
C8A C9A 1.525(17) . ?
C8A C10A 1.528(17) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 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
P3 Ta1A P4 49.40(8) . . ?
P3 Ta1A P2 48.76(9) . . ?
P4 Ta1A P2 69.10(9) . . ?
C1 Ta1A P3 76.9(2) . . ?
C1 Ta1A P4 126.3(2) . . ?
C1 Ta1A P2 77.7(3) . . ?
C1 Ta1A C5A 94.3(9) . . ?
C1 Ta1A C4A 106.7(9) . . ?
C1 Ta1A C3A 142.3(10) . . ?
C2 Ta1A P3 79.1(2) . . ?
C2 Ta1A P4 80.4(3) . . ?
C2 Ta1A P2 127.7(3) . . ?
C2 Ta1A C1 88.6(4) . . ?
C2 Ta1A C5A 147.2(8) . . ?
C2 Ta1A C4A 113.1(8) . . ?
C2 Ta1A C3A 102.0(10) . . ?
C5A Ta1A P3 133.4(8) . . ?
C5A Ta1A P4 122.1(7) . . ?
C5A Ta1A P2 84.6(8) . . ?
C4A Ta1A P3 167.1(8) . . ?
C4A Ta1A P4 126.1(8) . . ?
C4A Ta1A P2 119.2(8) . . ?
C4A Ta1A C5A 35.1(7) . . ?
C4A Ta1A C3A 35.9(8) . . ?
C3A Ta1A P3 140.3(9) . . ?
C3A Ta1A P4 91.3(10) . . ?
C3A Ta1A P2 119.5(7) . . ?
C3A Ta1A C5A 57.9(14) . . ?
P4 P3 Ta1A 66.99(9) . . ?
P4 P3 P2 88.09(11) . . ?
P4 P3 Ta1B 64.73(11) . . ?
P2 P3 Ta1A 68.72(10) . . ?
P2 P3 Ta1B 62.04(16) . . ?
P3 P4 Ta1A 63.62(9) . . ?
P3 P4 Ta1B 63.48(9) . . ?
P1 P4 Ta1A 91.55(12) . . ?
P1 P4 P3 84.27(11) . . ?
P1 P4 Ta1B 84.55(18) . . ?
P3 P2 Ta1A 62.52(9) . . ?
P3 P2 Ta1B 65.13(11) . . ?
P1 P2 Ta1A 89.92(11) . . ?
P1 P2 P3 84.21(12) . . ?
P1 P2 Ta1B 86.81(15) . . ?
P4 P1 P2 90.03(12) . . ?
P4 P1 H1 109(3) . . ?
P2 P1 H1 107(3) . . ?
O3 P1 P4 120.8(3) . . ?
O3 P1 P2 120.3(3) . . ?
O3 P1 H1 108(3) . . ?
C16 N2 C31 126.8(5) . . ?
C16 N2 C18 107.6(6) . . ?
C18 N2 C31 125.5(6) . . ?
C16 N1 C19 127.2(6) . . ?
C16 N1 C17 106.7(6) . . ?
C17 N1 C19 126.2(6) . . ?
N2 C16 H16 125.0 . . ?
N1 C16 N2 110.0(5) . . ?
N1 C16 H16 125.0 . . ?
C32 C31 N2 117.4(6) . . ?
C32 C31 C36 124.8(6) . . ?
C36 C31 N2 117.6(6) . . ?
N2 C18 H18 126.7 . . ?
C17 C18 N2 106.7(7) . . ?
C17 C18 H18 126.7 . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.9(7) . . ?
C31 C32 C33 116.9(7) . . ?
C31 C32 C37 124.1(7) . . ?
C33 C32 C37 119.0(7) . . ?
C31 C36 C35 114.8(7) . . ?
C31 C36 C40 123.4(7) . . ?
C35 C36 C40 121.8(7) . . ?
C19 C20 C25 122.0(7) . . ?
C19 C20 C21 116.4(8) . . ?
C21 C20 C25 121.6(8) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(7) . . ?
C34 C33 H33 119.1 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.9(7) . . ?
C33 C34 H34 120.1 . . ?
O1 C1 Ta1A 172.9(8) . . ?
O1 C1 Ta1B 177.5(8) . . ?
O2 C2 Ta1A 174.9(7) . . ?
O2 C2 Ta1B 179.6(9) . . ?
C24 C28 H28 110.1 . . ?
C24 C28 H28A 100.9 . . ?
C24 C28 C30 110.9(7) . . ?
C24 C28 C29A 112.3(10) . . ?
C30 C28 H28 110.1 . . ?
C30 C28 H28A 100.9 . . ?
C30 C28 C29A 103.0(13) . . ?
C29A C28 H28 110.1 . . ?
C29B C28 H28A 100.9 . . ?
C29B C28 C24 106.5(18) . . ?
C29B C28 C30 132(2) . . ?
C20 C19 N1 117.0(7) . . ?
C20 C19 C24 125.8(7) . . ?
C24 C19 N1 117.2(7) . . ?
C20 C25 H25 107.2 . . ?
C26 C25 C20 110.8(8) . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 111.6(9) . . ?
C27 C25 C20 112.7(8) . . ?
C27 C25 H25 107.2 . . ?
N1 C17 H17 125.5 . . ?
C18 C17 N1 109.0(6) . . ?
C18 C17 H17 125.5 . . ?
C4B C5B C6B 106.7(8) . . ?
C4B C5B C12B 127.0(9) . . ?
C4B C5B Ta1B 66.1(6) . . ?
C6B C5B C12B 125.5(9) . . ?
C6B C5B Ta1B 78.2(7) . . ?
C12B C5B Ta1B 128.8(9) . . ?
C4B C3B C8B 127.2(9) . . ?
C4B C3B C7B 106.2(8) . . ?
C4B C3B Ta1B 68.1(5) . . ?
C8B C3B Ta1B 127.7(8) . . ?
C7B C3B C8B 125.4(9) . . ?
C7B C3B Ta1B 78.8(6) . . ?
C5B C4B H4B 125.1 . . ?
C5B C4B Ta1B 79.3(7) . . ?
C3B C4B C5B 109.9(8) . . ?
C3B C4B H4B 125.1 . . ?
C3B C4B Ta1B 76.8(6) . . ?
Ta1B C4B H4B 111.2 . . ?
C19 C24 C28 122.9(7) . . ?
C23 C24 C28 122.2(8) . . ?
C23 C24 C19 114.8(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(8) . . ?
C22 C21 H21 120.3 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.4(8) . . ?
C22 C23 H23 119.3 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C12B C15B H15A 109.5 . . ?
C12B C15B H15B 109.5 . . ?
C12B C15B H15C 109.5 . . ?
C32 C37 H37 104.2 . . ?
C39 C37 C32 113.2(7) . . ?
C39 C37 H37 104.2 . . ?
C38 C37 C32 114.1(8) . . ?
C38 C37 H37 104.2 . . ?
C38 C37 C39 115.3(8) . . ?
C3B C8B C10B 105.3(11) . . ?
C3B C8B C9B 109.0(9) . . ?
C3B C8B C11B 113.0(10) . . ?
C9B C8B C10B 109.1(11) . . ?
C11B C8B C10B 110.3(12) . . ?
C11B C8B C9B 110.1(12) . . ?
C21 C22 C23 122.1(8) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C36 C40 H40 107.2 . . ?
C36 C40 C41 112.0(7) . . ?
C36 C40 C42 111.5(8) . . ?
C41 C40 H40 107.2 . . ?
C41 C40 C42 111.5(8) . . ?
C42 C40 H40 107.2 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C5B C6B H6B 125.9 . . ?
C5B C6B Ta1B 69.0(6) . . ?
C7B C6B C5B 108.2(9) . . ?
C7B C6B H6B 125.9 . . ?
C7B C6B Ta1B 72.7(5) . . ?
Ta1B C6B H6B 124.0 . . ?
C5B C12B C15B 105.5(12) . . ?
C5B C12B C14B 111.5(10) . . ?
C5B C12B C13B 110.4(9) . . ?
C14B C12B C15B 111.0(12) . . ?
C14B C12B C13B 109.3(11) . . ?
C13B C12B C15B 109.0(10) . . ?
C3B C7B H7B 125.5 . . ?
C3B C7B Ta1B 67.8(6) . . ?
C6B C7B C3B 108.9(8) . . ?
C6B C7B H7B 125.5 . . ?
C6B C7B Ta1B 75.2(5) . . ?
Ta1B C7B H7B 123.1 . . ?
C8B C10B H10A 109.5 . . ?
C8B C10B H10B 109.5 . . ?
C8B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C12B C14B H14A 109.5 . . ?
C12B C14B H14B 109.5 . . ?
C12B C14B H14C 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C28 C29A H29A 109.5 . . ?
C28 C29A H29B 109.5 . . ?
C28 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C8B C11B H11A 109.5 . . ?
C8B C11B H11B 109.5 . . ?
C8B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C28 C29B H29D 109.5 . . ?
C28 C29B H29E 109.5 . . ?
C28 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
P3 Ta1B P4 51.79(10) . . ?
P3 Ta1B C6B 148.6(4) . . ?
P3 Ta1B C7B 151.4(3) . . ?
P4 Ta1B C6B 121.8(2) . . ?
P2 Ta1B P3 52.83(12) . . ?
P2 Ta1B P4 75.94(18) . . ?
P2 Ta1B C5B 139.8(4) . . ?
P2 Ta1B C6B 157.2(3) . . ?
P2 Ta1B C7B 127.2(3) . . ?
C1 Ta1B P3 77.1(2) . . ?
C1 Ta1B P4 127.6(2) . . ?
C1 Ta1B P2 82.6(2) . . ?
C1 Ta1B C2 78.6(4) . . ?
C1 Ta1B C5B 126.8(4) . . ?
C1 Ta1B C3B 90.5(3) . . ?
C1 Ta1B C4B 125.4(3) . . ?
C1 Ta1B C6B 94.7(4) . . ?
C1 Ta1B C7B 74.8(3) . . ?
C2 Ta1B P3 76.4(2) . . ?
C2 Ta1B P4 78.8(2) . . ?
C2 Ta1B P2 128.6(2) . . ?
C2 Ta1B C5B 87.6(4) . . ?
C2 Ta1B C3B 125.3(4) . . ?
C2 Ta1B C4B 122.0(4) . . ?
C2 Ta1B C6B 72.3(4) . . ?
C2 Ta1B C7B 92.9(4) . . ?
C5B Ta1B P3 148.2(3) . . ?
C5B Ta1B P4 98.6(3) . . ?
C5B Ta1B C6B 32.8(2) . . ?
C5B Ta1B C7B 54.8(3) . . ?
C3B Ta1B P3 152.7(3) . . ?
C3B Ta1B P4 140.3(3) . . ?
C3B Ta1B P2 102.0(3) . . ?
C3B Ta1B C5B 57.2(4) . . ?
C3B Ta1B C6B 55.3(3) . . ?
C3B Ta1B C7B 33.4(2) . . ?
C4B Ta1B P3 151.3(4) . . ?
C4B Ta1B P4 106.7(3) . . ?
C4B Ta1B P2 107.9(3) . . ?
C4B Ta1B C5B 34.6(3) . . ?
C4B Ta1B C3B 35.1(3) . . ?
C4B Ta1B C6B 55.6(3) . . ?
C4B Ta1B C7B 55.9(3) . . ?
C7B Ta1B P4 152.7(3) . . ?
C7B Ta1B C6B 32.1(2) . . ?
C13A C12A C14A 108(3) . . ?
C15A C12A C13A 108(3) . . ?
C15A C12A C14A 108(3) . . ?
C5A C12A C13A 115(4) . . ?
C5A C12A C15A 108(3) . . ?
C5A C12A C14A 110(3) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C5A Ta1A 132(3) . . ?
C4A C5A Ta1A 64(2) . . ?
C4A C5A C12A 126(3) . . ?
C4A C5A C6A 105(3) . . ?
C6A C5A Ta1A 88(2) . . ?
C6A C5A C12A 124(4) . . ?
Ta1A C4A H4A 108.2 . . ?
C5A C4A Ta1A 81(3) . . ?
C5A C4A H4A 124.9 . . ?
C5A C4A C3A 110(3) . . ?
C3A C4A Ta1A 78(3) . . ?
C3A C4A H4A 124.9 . . ?
C4A C3A Ta1A 66(2) . . ?
C4A C3A C8A 129(3) . . ?
C7A C3A Ta1A 90(3) . . ?
C7A C3A C4A 107(3) . . ?
C7A C3A C8A 120(3) . . ?
C8A C3A Ta1A 129(4) . . ?
C3A C7A H7A 126.6 . . ?
C6A C7A C3A 107(3) . . ?
C6A C7A H7A 126.6 . . ?
C5A C6A H6A 124.7 . . ?
C7A C6A C5A 111(3) . . ?
C7A C6A H6A 124.7 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
C3A C8A C11A 116(5) . . ?
C3A C8A C9A 112(3) . . ?
C3A C8A C10A 111(3) . . ?
C9A C8A C11A 106(2) . . ?
C9A C8A C10A 106(2) . . ?
C10A C8A C11A 105(2) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?

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
Ta1A C5A C4A C3A 74(4) . . . . ?
Ta1A C5A C6A C7A -57(3) . . . . ?
Ta1A C4A C3A C7A 82(4) . . . . ?
Ta1A C4A C3A C8A -122(6) . . . . ?
Ta1A C3A C7A C6A 62(3) . . . . ?
Ta1A C3A C8A C11A 178(2) . . . . ?
Ta1A C3A C8A C9A 57(3) . . . . ?
Ta1A C3A C8A C10A -61(4) . . . . ?
N2 C31 C32 C33 -174.1(6) . . . . ?
N2 C31 C32 C37 7.0(10) . . . . ?
N2 C31 C36 C35 173.9(6) . . . . ?
N2 C31 C36 C40 -9.1(10) . . . . ?
N2 C18 C17 N1 -0.3(10) . . . . ?
N1 C19 C24 C28 -3.3(10) . . . . ?
N1 C19 C24 C23 180.0(6) . . . . ?
C16 N2 C31 C32 -84.1(9) . . . . ?
C16 N2 C31 C36 100.9(8) . . . . ?
C16 N2 C18 C17 0.7(9) . . . . ?
C16 N1 C19 C20 89.6(9) . . . . ?
C16 N1 C19 C24 -90.7(9) . . . . ?
C16 N1 C17 C18 -0.1(10) . . . . ?
C31 N2 C16 N1 176.9(7) . . . . ?
C31 N2 C18 C17 -177.0(7) . . . . ?
C31 C32 C33 C34 -0.8(11) . . . . ?
C31 C32 C37 C39 118.7(9) . . . . ?
C31 C32 C37 C38 -106.8(11) . . . . ?
C31 C36 C40 C41 -116.3(9) . . . . ?
C31 C36 C40 C42 118.0(9) . . . . ?
C18 N2 C16 N1 -0.8(9) . . . . ?
C18 N2 C31 C32 93.2(9) . . . . ?
C18 N2 C31 C36 -81.9(9) . . . . ?
C35 C36 C40 C41 60.6(11) . . . . ?
C35 C36 C40 C42 -65.1(10) . . . . ?
C32 C31 C36 C35 -0.8(10) . . . . ?
C32 C31 C36 C40 176.2(7) . . . . ?
C32 C33 C34 C35 1.3(11) . . . . ?
C36 C31 C32 C33 0.6(10) . . . . ?
C36 C31 C32 C37 -178.3(7) . . . . ?
C36 C35 C34 C33 -1.5(11) . . . . ?
C20 C19 C24 C28 176.4(7) . . . . ?
C20 C19 C24 C23 -0.4(10) . . . . ?
C20 C21 C22 C23 -1.0(12) . . . . ?
C33 C32 C37 C39 -60.1(10) . . . . ?
C33 C32 C37 C38 74.3(11) . . . . ?
C34 C35 C36 C31 1.3(10) . . . . ?
C34 C35 C36 C40 -175.8(7) . . . . ?
C28 C24 C23 C22 -178.9(7) . . . . ?
C19 N1 C16 N2 -179.4(7) . . . . ?
C19 N1 C17 C18 179.8(8) . . . . ?
C19 C20 C25 C26 -107.8(10) . . . . ?
C19 C20 C25 C27 126.4(9) . . . . ?
C19 C20 C21 C22 -1.3(11) . . . . ?
C19 C24 C23 C22 -2.1(11) . . . . ?
C25 C20 C19 N1 4.3(10) . . . . ?
C25 C20 C19 C24 -175.3(7) . . . . ?
C25 C20 C21 C22 176.1(7) . . . . ?
C17 N1 C16 N2 0.6(9) . . . . ?
C17 N1 C19 C20 -90.3(9) . . . . ?
C17 N1 C19 C24 89.3(9) . . . . ?
C5B C6B C7B C3B 0.5(11) . . . . ?
C5B C6B C7B Ta1B 60.2(8) . . . . ?
C4B C5B C6B C7B -2.2(13) . . . . ?
C4B C5B C6B Ta1B 60.4(8) . . . . ?
C4B C5B C12B C15B 93.5(15) . . . . ?
C4B C5B C12B C14B -145.9(13) . . . . ?
C4B C5B C12B C13B -24.1(18) . . . . ?
C4B C3B C8B C10B -99.1(13) . . . . ?
C4B C3B C8B C9B 17.8(17) . . . . ?
C4B C3B C8B C11B 140.4(12) . . . . ?
C4B C3B C7B C6B 1.4(11) . . . . ?
C4B C3B C7B Ta1B -63.0(7) . . . . ?
C24 C23 C22 C21 2.9(12) . . . . ?
C21 C20 C19 N1 -178.3(6) . . . . ?
C21 C20 C19 C24 2.1(11) . . . . ?
C21 C20 C25 C26 74.9(11) . . . . ?
C21 C20 C25 C27 -50.9(11) . . . . ?
C37 C32 C33 C34 178.1(7) . . . . ?
C8B C3B C4B C5B 165.3(11) . . . . ?
C8B C3B C4B Ta1B -121.5(12) . . . . ?
C8B C3B C7B C6B -167.0(11) . . . . ?
C8B C3B C7B Ta1B 128.7(13) . . . . ?
C6B C5B C4B C3B 3.1(14) . . . . ?
C6B C5B C4B Ta1B -68.5(9) . . . . ?
C6B C5B C12B C15B -74.6(17) . . . . ?
C6B C5B C12B C14B 46.0(17) . . . . ?
C6B C5B C12B C13B 167.8(13) . . . . ?
C12B C5B C4B C3B -166.8(12) . . . . ?
C12B C5B C4B Ta1B 121.6(13) . . . . ?
C12B C5B C6B C7B 167.9(12) . . . . ?
C12B C5B C6B Ta1B -129.5(15) . . . . ?
C7B C3B C4B C5B -2.7(13) . . . . ?
C7B C3B C4B Ta1B 70.5(8) . . . . ?
C7B C3B C8B C10B 66.8(16) . . . . ?
C7B C3B C8B C9B -176.4(12) . . . . ?
C7B C3B C8B C11B -53.7(16) . . . . ?
C30 C28 C24 C19 -114.4(9) . . . . ?
C30 C28 C24 C23 62.1(10) . . . . ?
C29A C28 C24 C19 131.0(15) . . . . ?
C29A C28 C24 C23 -52.5(16) . . . . ?
C29B C28 C24 C19 97(3) . . . . ?
C29B C28 C24 C23 -87(3) . . . . ?
Ta1B C5B C4B C3B 71.6(8) . . . . ?
Ta1B C5B C6B C7B -62.5(7) . . . . ?
Ta1B C5B C12B C15B -179.1(9) . . . . ?
Ta1B C5B C12B C14B -58.5(12) . . . . ?
Ta1B C5B C12B C13B 63.3(13) . . . . ?
Ta1B C3B C4B C5B -73.2(8) . . . . ?
Ta1B C3B C8B C10B 171.2(9) . . . . ?
Ta1B C3B C8B C9B -71.9(13) . . . . ?
Ta1B C3B C8B C11B 50.8(13) . . . . ?
Ta1B C3B C7B C6B 64.4(7) . . . . ?
Ta1B C6B C7B C3B -59.7(7) . . . . ?
C12A C5A C4A Ta1A 124(5) . . . . ?
C12A C5A C4A C3A -162(5) . . . . ?
C12A C5A C6A C7A 161(4) . . . . ?
C13A C12A C5A Ta1A 176(2) . . . . ?
C13A C12A C5A C4A 91(6) . . . . ?
C13A C12A C5A C6A -60(5) . . . . ?
C15A C12A C5A Ta1A -63(5) . . . . ?
C15A C12A C5A C4A -148(5) . . . . ?
C15A C12A C5A C6A 60(6) . . . . ?
C14A C12A C5A Ta1A 55(4) . . . . ?
C14A C12A C5A C4A -31(6) . . . . ?
C14A C12A C5A C6A 178(4) . . . . ?
C5A C4A C3A Ta1A -76(3) . . . . ?
C5A C4A C3A C7A 6(6) . . . . ?
C5A C4A C3A C8A 162(5) . . . . ?
C4A C5A C6A C7A 5(5) . . . . ?
C4A C3A C7A C6A -3(6) . . . . ?
C4A C3A C8A C11A -93(6) . . . . ?
C4A C3A C8A C9A 146(5) . . . . ?
C4A C3A C8A C10A 28(7) . . . . ?
C3A C7A C6A C5A -1(5) . . . . ?
C7A C3A C8A C11A 61(6) . . . . ?
C7A C3A C8A C9A -61(6) . . . . ?
C7A C3A C8A C10A -179(4) . . . . ?
C6A C5A C4A Ta1A -80(3) . . . . ?
C6A C5A C4A C3A -6(6) . . . . ?
C8A C3A C7A C6A -162(4) . . . . ?

_smtbx_masks_special_details     ?
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 0.500 442.3 96.8 '2 Et2O'
2 0.000 0.500 0.000 442.3 96.8 '2 Et2O'
3 0.500 0.000 0.000 442.3 96.8 '2 Et2O'
4 0.500 0.500 0.500 442.3 96.8 '2 Et2O'

_smtbx_masks_void_probe_radius   1.1
_smtbx_masks_void_truncation_radius 1.1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.709
_oxdiff_exptl_absorpt_empirical_full_min 0.587
