# 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_201806279
_database_code_depnum_ccdc_archive 'CCDC 1865754'
loop_
_audit_author_name
_audit_author_address
WM
;zzu
China
;
_audit_update_record             
;
2018-09-04 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2018-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 O10 P2 W2'
_chemical_formula_sum            'C18 H14 O10 P2 W2'
_chemical_formula_weight         819.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H14O10P2W2
_chemical_oxdiff_usercomment     1
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'
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'
W W -5.4734 5.5774 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.4396(4)
_cell_length_b                   10.82292(16)
_cell_length_c                   18.9442(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.4853(19)
_cell_angle_gamma                90
_cell_volume                     4853.46(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5240
_cell_measurement_theta_min      3.6700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.960
_exptl_absorpt_correction_T_max  0.260
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.3321
_exptl_crystal_size_mid          0.1992
_exptl_crystal_size_min          0.1181
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20747
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.735
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -78.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega -103.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega  -64.00  -38.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -99.00  -74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega  -29.00    6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega   70.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega  -26.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   12.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
 11 omega   58.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
 12 omega   27.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   47.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   59.00   99.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 16 omega   82.00  176.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 17 omega   46.00   90.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 18 omega   46.00   82.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 36

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00   96.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
 20 omega   54.00   81.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega  150.00  175.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   44.00  109.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
 23 omega   82.00  134.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 24 omega   56.00   97.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00   64.00   1.0000    2.7500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0384086000
_diffrn_orient_matrix_UB_12      -0.0131098000
_diffrn_orient_matrix_UB_13      0.0463435000
_diffrn_orient_matrix_UB_21      0.0521353000
_diffrn_orient_matrix_UB_22      0.0082092000
_diffrn_orient_matrix_UB_23      0.0741241000
_diffrn_orient_matrix_UB_31      -0.0065526000
_diffrn_orient_matrix_UB_32      0.1414721000
_diffrn_orient_matrix_UB_33      0.0000055000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7122
_reflns_number_total             8648
_reflns_odcompleteness_completeness 99.95
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.042
_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)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C16(H16A,H16B), C11'(H11C,
 H11D), C12'(H12C,H12D), C13'(H13C,H13D), C16'(H16C,H16D)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C17'(H17D,H17E,H17F), C18'(H18D,
 H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.4776(4) 0.2031(9) 0.2868(5) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.5706(4) 0.3063(9) 0.2569(4) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.5356(4) 0.0523(10) 0.2219(5) 0.054(2) Uani 1 1 d . . . . .
C4 C 0.6418(4) 0.1012(8) 0.3329(5) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.5494(4) 0.0104(9) 0.3784(5) 0.049(2) Uani 1 1 d . . . . .
C6 C 0.6905(5) -0.0437(10) 0.5143(6) 0.058(3) Uani 1 1 d . . . . .
C7 C 0.7674(5) 0.1319(11) 0.6175(6) 0.061(3) Uani 1 1 d . . . . .
C8 C 0.7371(5) -0.0930(10) 0.6737(6) 0.060(3) Uani 1 1 d . . . . .
C9 C 0.6974(4) 0.1339(9) 0.7085(5) 0.050(2) Uani 1 1 d . . . . .
C10 C 0.6186(5) -0.0368(8) 0.6017(5) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.5352(3) 0.3167(8) 0.4771(5) 0.0412(18) Uani 1 1 d . . . . .
H11A H 0.5256 0.4034 0.4768 0.049 Uiso 1 1 calc R . . . .
H11B H 0.5010 0.2686 0.4536 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5705(4) 0.2696(9) 0.5589(5) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.5541 0.1959 0.5715 0.053 Uiso 1 1 calc R . . . .
H12B H 0.5743 0.3328 0.5968 0.053 Uiso 1 1 calc R . . . .
C13 C 0.6184(4) 0.4423(7) 0.4258(5) 0.0398(18) Uani 1 1 d . . . . .
H13A H 0.6565 0.4297 0.4268 0.048 Uiso 1 1 calc R . . . .
H13B H 0.5966 0.4800 0.3774 0.048 Uiso 1 1 calc R . . . .
C14 C 0.6212(3) 0.5310(8) 0.4875(5) 0.0412(18) Uani 1 1 d . . . . .
C15 C 0.6492(4) 0.5011(8) 0.5611(5) 0.048(2) Uani 1 1 d . . . . .
C16 C 0.6806(4) 0.3798(8) 0.5819(5) 0.047(2) Uani 1 1 d . . . . .
H16A H 0.6984 0.3762 0.6367 0.057 Uiso 1 1 calc R . . . .
H16B H 0.7106 0.3803 0.5617 0.057 Uiso 1 1 calc R . . . .
C17 C 0.5920(5) 0.6535(9) 0.4617(6) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.6129 0.7012 0.4381 0.097 Uiso 1 1 calc GR . . . .
H17B H 0.5903 0.6977 0.5047 0.097 Uiso 1 1 calc GR . . . .
H17C H 0.5544 0.6395 0.4259 0.097 Uiso 1 1 calc GR . . . .
C18 C 0.6534(5) 0.5815(10) 0.6286(6) 0.070(3) Uani 1 1 d . . . . .
H18A H 0.6920 0.6062 0.6545 0.105 Uiso 1 1 calc GR . . . .
H18B H 0.6406 0.5357 0.6626 0.105 Uiso 1 1 calc GR . . . .
H18C H 0.6302 0.6536 0.6112 0.105 Uiso 1 1 calc GR . . . .
O1 O 0.4315(3) 0.2293(9) 0.2663(6) 0.088(3) Uani 1 1 d . . . . .
O2 O 0.5740(3) 0.3917(7) 0.2240(4) 0.0649(19) Uani 1 1 d . . . . .
O3 O 0.5223(4) -0.0070(8) 0.1675(4) 0.075(2) Uani 1 1 d . . . . .
O4 O 0.6842(3) 0.0667(8) 0.3367(5) 0.081(2) Uani 1 1 d . . . . .
O5 O 0.5427(4) -0.0660(7) 0.4132(5) 0.084(3) Uani 1 1 d . . . . .
O6 O 0.6906(4) -0.1010(9) 0.4643(5) 0.090(3) Uani 1 1 d . . . . .
O7 O 0.8075(3) 0.1741(10) 0.6205(6) 0.097(3) Uani 1 1 d . . . . .
O8 O 0.7614(4) -0.1723(7) 0.7097(5) 0.079(2) Uani 1 1 d . . . . .
O9 O 0.6998(4) 0.1816(8) 0.7615(4) 0.075(2) Uani 1 1 d . . . . .
O10 O 0.5783(4) -0.0838(8) 0.5952(5) 0.079(2) Uani 1 1 d . . . . .
P1 P 0.58730(8) 0.28950(19) 0.43059(10) 0.0322(4) Uani 1 1 d . . . . .
P2 P 0.63892(8) 0.23613(19) 0.54926(11) 0.0352(4) Uani 1 1 d . . . . .
W1 W 0.56041(2) 0.15606(3) 0.31516(2) 0.03588(10) Uani 1 1 d . . . . .
W2 W 0.69273(2) 0.04736(4) 0.61027(2) 0.04040(11) Uani 1 1 d . . . . .
C1' C 0.1210(4) 0.5461(9) 0.4906(6) 0.058(3) Uani 1 1 d . . . . .
C2' C 0.1772(4) 0.5523(9) 0.6483(5) 0.048(2) Uani 1 1 d . . . . .
C3' C 0.2331(4) 0.6454(9) 0.5532(6) 0.053(2) Uani 1 1 d . . . . .
C4' C 0.2729(4) 0.4216(10) 0.6383(6) 0.055(2) Uani 1 1 d . . . . .
C5' C 0.2185(5) 0.4056(11) 0.4767(6) 0.064(3) Uani 1 1 d . . . . .
C6' C 0.0914(5) 0.3911(13) 0.3309(6) 0.073(3) Uani 1 1 d . . . . .
C7' C -0.0081(5) 0.3688(10) 0.3742(7) 0.065(3) Uani 1 1 d . . . . .
C8' C -0.0096(5) 0.2858(12) 0.2289(6) 0.077(4) Uani 1 1 d . . . . .
C9' C -0.0134(5) 0.1100(11) 0.3358(6) 0.062(3) Uani 1 1 d . . . . .
C10' C 0.0856(6) 0.1293(14) 0.3003(7) 0.082(4) Uani 1 1 d . . . . .
C11' C 0.0947(4) 0.2594(9) 0.6045(6) 0.050(2) Uani 1 1 d . . . . .
H11C H 0.1064 0.2124 0.6514 0.061 Uiso 1 1 calc R . . . .
H11D H 0.0787 0.3377 0.6116 0.061 Uiso 1 1 calc R . . . .
C12' C 0.0534(4) 0.1854(10) 0.5368(5) 0.052(2) Uani 1 1 d . . . . .
H12C H 0.0170 0.2263 0.5151 0.062 Uiso 1 1 calc R . . . .
H12D H 0.0478 0.1021 0.5517 0.062 Uiso 1 1 calc R . . . .
C13' C 0.2035(3) 0.1546(8) 0.6123(5) 0.044(2) Uani 1 1 d . . . . .
H13C H 0.2273 0.1430 0.5828 0.053 Uiso 1 1 calc R . . . .
H13D H 0.2279 0.1803 0.6628 0.053 Uiso 1 1 calc R . . . .
C14' C 0.1780(4) 0.0307(8) 0.6190(5) 0.043(2) Uani 1 1 d . . . . .
C15' C 0.1428(4) -0.0252(9) 0.5577(6) 0.054(2) Uani 1 1 d . . . . .
C16' C 0.1268(4) 0.0331(9) 0.4808(6) 0.058(3) Uani 1 1 d . . . . .
H16C H 0.1019 -0.0230 0.4436 0.070 Uiso 1 1 calc R . . . .
H16D H 0.1607 0.0425 0.4693 0.070 Uiso 1 1 calc R . . . .
C17' C 0.1949(5) -0.0217(11) 0.6986(6) 0.068(3) Uani 1 1 d . . . . .
H17D H 0.2293 -0.0679 0.7106 0.102 Uiso 1 1 calc GR . . . .
H17E H 0.1655 -0.0750 0.7013 0.102 Uiso 1 1 calc GR . . . .
H17F H 0.2006 0.0448 0.7342 0.102 Uiso 1 1 calc GR . . . .
C18' C 0.1155(5) -0.1491(10) 0.5580(8) 0.083(4) Uani 1 1 d . . . . .
H18D H 0.1243 -0.1756 0.6095 0.124 Uiso 1 1 calc GR . . . .
H18E H 0.1295 -0.2085 0.5317 0.124 Uiso 1 1 calc GR . . . .
H18F H 0.0753 -0.1417 0.5332 0.124 Uiso 1 1 calc GR . . . .
O1' O 0.0783(4) 0.5828(8) 0.4520(6) 0.101(3) Uani 1 1 d . . . . .
O2' O 0.1664(4) 0.5941(8) 0.6959(4) 0.074(2) Uani 1 1 d . . . . .
O3' O 0.2524(4) 0.7357(7) 0.5475(5) 0.081(2) Uani 1 1 d . . . . .
O4' O 0.3150(3) 0.3898(9) 0.6796(5) 0.089(3) Uani 1 1 d . . . . .
O5' O 0.2309(5) 0.3597(10) 0.4317(6) 0.109(4) Uani 1 1 d . . . . .
O6' O 0.1179(5) 0.4692(11) 0.3242(5) 0.122(4) Uani 1 1 d . . . . .
O7' O -0.0345(4) 0.4313(10) 0.3945(6) 0.106(3) Uani 1 1 d . . . . .
O8' O -0.0379(5) 0.3060(10) 0.1671(6) 0.120(4) Uani 1 1 d . . . . .
O9' O -0.0429(4) 0.0306(9) 0.3354(6) 0.098(3) Uani 1 1 d . . . . .
O10' O 0.1122(6) 0.0647(13) 0.2817(7) 0.139(5) Uani 1 1 d . . . . .
P1' P 0.15404(9) 0.2811(2) 0.56927(12) 0.0386(4) Uani 1 1 d . . . . .
P2' P 0.09153(9) 0.1855(2) 0.46990(12) 0.0406(5) Uani 1 1 d . . . . .
W1' W 0.19757(2) 0.48210(4) 0.56099(2) 0.04166(11) Uani 1 1 d . . . . .
W2' W 0.03893(2) 0.24967(4) 0.33605(2) 0.05026(12) Uani 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
C1 O1 1.128(12) . ?
C1 W1 2.040(10) . ?
C2 O2 1.136(11) . ?
C2 W1 2.034(9) . ?
C3 O3 1.154(11) . ?
C3 W1 1.992(9) . ?
C4 O4 1.119(11) . ?
C4 W1 2.059(9) . ?
C5 O5 1.110(11) . ?
C5 W1 2.059(9) . ?
C6 O6 1.134(12) . ?
C6 W2 2.050(10) . ?
C7 O7 1.102(13) . ?
C7 W2 2.067(11) . ?
C8 O8 1.130(11) . ?
C8 W2 2.008(10) . ?
C9 O9 1.112(11) . ?
C9 W2 2.047(9) . ?
C10 O10 1.111(12) . ?
C10 W2 2.046(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.566(11) . ?
C11 P1 1.864(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 P2 1.850(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.494(11) . ?
C13 P1 1.850(8) . ?
C14 C15 1.353(13) . ?
C14 C17 1.510(12) . ?
C15 C16 1.512(12) . ?
C15 C18 1.517(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 P2 1.856(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
P1 P2 2.225(3) . ?
P1 W1 2.498(2) . ?
P2 W2 2.495(2) . ?
C1' O1' 1.134(12) . ?
C1' W1' 2.038(10) . ?
C2' O2' 1.129(12) . ?
C2' W1' 2.052(10) . ?
C3' O3' 1.116(11) . ?
C3' W1' 2.015(9) . ?
C4' O4' 1.123(12) . ?
C4' W1' 2.047(9) . ?
C5' O5' 1.127(13) . ?
C5' W1' 2.035(10) . ?
C6' O6' 1.118(14) . ?
C6' W2' 2.057(13) . ?
C7' O7' 1.116(13) . ?
C7' W2' 2.061(11) . ?
C8' O8' 1.150(13) . ?
C8' W2' 1.990(10) . ?
C9' O9' 1.139(13) . ?
C9' W2' 2.013(11) . ?
C10' O10' 1.117(15) . ?
C10' W2' 2.037(12) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C11' C12' 1.551(13) . ?
C11' P1' 1.877(9) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C12' P2' 1.858(9) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C13' C14' 1.516(12) . ?
C13' P1' 1.837(8) . ?
C14' C15' 1.324(13) . ?
C14' C17' 1.517(13) . ?
C15' C16' 1.501(14) . ?
C15' C18' 1.511(14) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C16' P2' 1.853(10) . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
P1' P2' 2.225(3) . ?
P1' W1' 2.472(2) . ?
P2' W2' 2.493(2) . ?

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
O1 C1 W1 175.5(10) . . ?
O2 C2 W1 177.1(8) . . ?
O3 C3 W1 178.5(9) . . ?
O4 C4 W1 174.2(9) . . ?
O5 C5 W1 178.1(10) . . ?
O6 C6 W2 175.3(10) . . ?
O7 C7 W2 178.0(12) . . ?
O8 C8 W2 179.1(11) . . ?
O9 C9 W2 179.5(9) . . ?
O10 C10 W2 178.1(9) . . ?
H11A C11 H11B 109.6 . . ?
C12 C11 H11A 111.9 . . ?
C12 C11 H11B 111.9 . . ?
C12 C11 P1 99.6(5) . . ?
P1 C11 H11A 111.9 . . ?
P1 C11 H11B 111.9 . . ?
C11 C12 H12A 111.6 . . ?
C11 C12 H12B 111.6 . . ?
C11 C12 P2 100.7(5) . . ?
H12A C12 H12B 109.4 . . ?
P2 C12 H12A 111.6 . . ?
P2 C12 H12B 111.6 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C14 C13 P1 115.7(6) . . ?
P1 C13 H13A 108.3 . . ?
P1 C13 H13B 108.3 . . ?
C13 C14 C17 115.8(8) . . ?
C15 C14 C13 120.5(8) . . ?
C15 C14 C17 123.7(8) . . ?
C14 C15 C16 120.3(8) . . ?
C14 C15 C18 125.4(9) . . ?
C16 C15 C18 114.3(9) . . ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16B 108.0 . . ?
C15 C16 P2 117.2(6) . . ?
H16A C16 H16B 107.2 . . ?
P2 C16 H16A 108.0 . . ?
P2 C16 H16B 108.0 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 P1 P2 79.8(3) . . ?
C11 P1 W1 119.4(3) . . ?
C13 P1 C11 105.9(4) . . ?
C13 P1 P2 100.2(3) . . ?
C13 P1 W1 117.3(3) . . ?
P2 P1 W1 127.27(10) . . ?
C12 P2 C16 104.3(4) . . ?
C12 P2 P1 79.7(3) . . ?
C12 P2 W2 119.4(3) . . ?
C16 P2 P1 100.0(3) . . ?
C16 P2 W2 112.5(3) . . ?
P1 P2 W2 134.53(11) . . ?
C1 W1 C4 174.2(4) . . ?
C1 W1 C5 89.8(4) . . ?
C1 W1 P1 90.7(3) . . ?
C2 W1 C1 89.0(4) . . ?
C2 W1 C4 89.9(4) . . ?
C2 W1 C5 176.9(4) . . ?
C2 W1 P1 88.0(2) . . ?
C3 W1 C1 86.9(4) . . ?
C3 W1 C2 91.8(4) . . ?
C3 W1 C4 87.4(4) . . ?
C3 W1 C5 91.0(4) . . ?
C3 W1 P1 177.6(3) . . ?
C4 W1 C5 91.5(4) . . ?
C4 W1 P1 95.0(3) . . ?
C5 W1 P1 89.2(3) . . ?
C6 W2 C7 89.9(4) . . ?
C6 W2 P2 98.7(3) . . ?
C7 W2 P2 90.2(3) . . ?
C8 W2 C6 89.6(4) . . ?
C8 W2 C7 89.7(4) . . ?
C8 W2 C9 88.2(4) . . ?
C8 W2 C10 90.6(4) . . ?
C8 W2 P2 171.7(3) . . ?
C9 W2 C6 177.8(4) . . ?
C9 W2 C7 89.5(4) . . ?
C9 W2 P2 83.4(2) . . ?
C10 W2 C6 89.4(4) . . ?
C10 W2 C7 179.3(4) . . ?
C10 W2 C9 91.2(4) . . ?
C10 W2 P2 89.7(3) . . ?
O1' C1' W1' 179.1(11) . . ?
O2' C2' W1' 178.1(9) . . ?
O3' C3' W1' 178.7(10) . . ?
O4' C4' W1' 178.1(10) . . ?
O5' C5' W1' 177.6(13) . . ?
O6' C6' W2' 176.2(11) . . ?
O7' C7' W2' 178.5(11) . . ?
O8' C8' W2' 179.5(14) . . ?
O9' C9' W2' 179.6(12) . . ?
O10' C10' W2' 178.5(16) . . ?
H11C C11' H11D 109.6 . . ?
C12' C11' H11C 111.9 . . ?
C12' C11' H11D 111.9 . . ?
C12' C11' P1' 99.2(6) . . ?
P1' C11' H11C 111.9 . . ?
P1' C11' H11D 111.9 . . ?
C11' C12' H12C 111.5 . . ?
C11' C12' H12D 111.5 . . ?
C11' C12' P2' 101.5(6) . . ?
H12C C12' H12D 109.3 . . ?
P2' C12' H12C 111.5 . . ?
P2' C12' H12D 111.5 . . ?
H13C C13' H13D 107.3 . . ?
C14' C13' H13C 108.1 . . ?
C14' C13' H13D 108.1 . . ?
C14' C13' P1' 116.8(6) . . ?
P1' C13' H13C 108.1 . . ?
P1' C13' H13D 108.1 . . ?
C13' C14' C17' 116.0(8) . . ?
C15' C14' C13' 120.2(9) . . ?
C15' C14' C17' 123.8(9) . . ?
C14' C15' C16' 121.0(9) . . ?
C14' C15' C18' 124.4(10) . . ?
C16' C15' C18' 114.5(9) . . ?
C15' C16' H16C 108.4 . . ?
C15' C16' H16D 108.4 . . ?
C15' C16' P2' 115.5(7) . . ?
H16C C16' H16D 107.5 . . ?
P2' C16' H16C 108.4 . . ?
P2' C16' H16D 108.4 . . ?
C14' C17' H17D 109.5 . . ?
C14' C17' H17E 109.5 . . ?
C14' C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C15' C18' H18D 109.5 . . ?
C15' C18' H18E 109.5 . . ?
C15' C18' H18F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C11' P1' P2' 79.9(3) . . ?
C11' P1' W1' 124.8(3) . . ?
C13' P1' C11' 105.0(4) . . ?
C13' P1' P2' 101.0(3) . . ?
C13' P1' W1' 115.7(3) . . ?
P2' P1' W1' 123.62(11) . . ?
C12' P2' P1' 79.2(3) . . ?
C12' P2' W2' 118.3(3) . . ?
C16' P2' C12' 106.0(5) . . ?
C16' P2' P1' 98.8(3) . . ?
C16' P2' W2' 114.8(3) . . ?
P1' P2' W2' 132.99(12) . . ?
C1' W1' C2' 86.4(4) . . ?
C1' W1' C4' 175.8(4) . . ?
C1' W1' P1' 89.9(3) . . ?
C2' W1' P1' 91.3(3) . . ?
C3' W1' C1' 90.0(4) . . ?
C3' W1' C2' 89.3(4) . . ?
C3' W1' C4' 90.3(4) . . ?
C3' W1' C5' 92.6(4) . . ?
C3' W1' P1' 179.4(3) . . ?
C4' W1' C2' 89.4(4) . . ?
C4' W1' P1' 89.8(3) . . ?
C5' W1' C1' 95.0(5) . . ?
C5' W1' C2' 177.6(4) . . ?
C5' W1' C4' 89.2(5) . . ?
C5' W1' P1' 86.8(3) . . ?
C6' W2' C7' 91.2(5) . . ?
C6' W2' P2' 98.0(3) . . ?
C7' W2' P2' 89.0(3) . . ?
C8' W2' C6' 88.7(5) . . ?
C8' W2' C7' 90.7(5) . . ?
C8' W2' C9' 89.0(5) . . ?
C8' W2' C10' 90.3(6) . . ?
C8' W2' P2' 173.3(4) . . ?
C9' W2' C6' 177.3(4) . . ?
C9' W2' C7' 90.1(5) . . ?
C9' W2' C10' 89.1(5) . . ?
C9' W2' P2' 84.3(3) . . ?
C10' W2' C6' 89.6(6) . . ?
C10' W2' C7' 178.7(5) . . ?
C10' W2' P2' 89.9(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
C11 C12 P2 C16 93.8(6) . . . . ?
C11 C12 P2 P1 -4.0(5) . . . . ?
C11 C12 P2 W2 -139.7(5) . . . . ?
C12 C11 P1 C13 -101.7(6) . . . . ?
C12 C11 P1 P2 -4.0(5) . . . . ?
C12 C11 P1 W1 123.2(5) . . . . ?
C13 C14 C15 C16 3.0(13) . . . . ?
C13 C14 C15 C18 -178.0(9) . . . . ?
C14 C13 P1 C11 29.8(7) . . . . ?
C14 C13 P1 P2 -52.4(6) . . . . ?
C14 C13 P1 W1 165.9(5) . . . . ?
C14 C15 C16 P2 -59.0(12) . . . . ?
C15 C16 P2 C12 -37.6(8) . . . . ?
C15 C16 P2 P1 44.2(8) . . . . ?
C15 C16 P2 W2 -168.3(6) . . . . ?
C17 C14 C15 C16 -175.8(9) . . . . ?
C17 C14 C15 C18 3.2(16) . . . . ?
C18 C15 C16 P2 121.9(9) . . . . ?
P1 C11 C12 P2 4.8(6) . . . . ?
P1 C13 C14 C15 58.0(10) . . . . ?
P1 C13 C14 C17 -123.2(8) . . . . ?
C11' C12' P2' C16' 99.7(7) . . . . ?
C11' C12' P2' P1' 3.6(6) . . . . ?
C11' C12' P2' W2' -129.8(5) . . . . ?
C12' C11' P1' C13' -95.3(7) . . . . ?
C12' C11' P1' P2' 3.5(6) . . . . ?
C12' C11' P1' W1' 127.6(5) . . . . ?
C13' C14' C15' C16' -0.9(14) . . . . ?
C13' C14' C15' C18' 179.4(9) . . . . ?
C14' C13' P1' C11' 37.6(8) . . . . ?
C14' C13' P1' P2' -44.7(7) . . . . ?
C14' C13' P1' W1' 179.3(6) . . . . ?
C14' C15' C16' P2' -60.0(12) . . . . ?
C15' C16' P2' C12' -29.1(9) . . . . ?
C15' C16' P2' P1' 52.2(8) . . . . ?
C15' C16' P2' W2' -161.6(7) . . . . ?
C17' C14' C15' C16' 178.6(9) . . . . ?
C17' C14' C15' C18' -1.1(16) . . . . ?
C18' C15' C16' P2' 119.7(9) . . . . ?
P1' C11' C12' P2' -4.2(7) . . . . ?
P1' C13' C14' C15' 57.9(11) . . . . ?
P1' C13' C14' C17' -121.7(8) . . . . ?


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
-12 1 11 0.1016 -12.2272 0.6258 10.9555 0.9691 0.1797 0.1687
1 -7 1 0.1468 0.5433 -7.0059 0.6492 0.1011 0.0189 -0.9947
11 2 -11 0.0553 11.4230 2.0576 -10.6650 -0.9600 -0.1781 0.2162
13 0 3 0.0542 13.4594 0.1320 2.9517 -0.3819 0.9216 -0.0695
-13 -1 -3 0.0508 -13.3217 -0.7810 -3.0035 0.3827 -0.9236 -0.0232
2 6 -6 0.0998 1.9998 6.0000 -5.9999 -0.4335 -0.2912 0.8357
-7 0 12 0.0889 -6.9998 -0.0000 11.9999 0.8250 0.5245 0.0459
-5 3 11 0.1019 -4.9998 3.0000 10.9999 0.6625 0.5793 0.4572

_olex2_date_sample_data_collection 2018-06-13
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a
_database_code_depnum_ccdc_archive 'CCDC 2010629'
loop_
_audit_author_name
_audit_author_address
YWEX
;zhengzhou university
China
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2020-06-18
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H8 O5 P W'
_chemical_formula_sum            'C10 H8 O5 P W'
_chemical_formula_weight         422.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.924(5)
_cell_length_b                   15.924(5)
_cell_length_c                   9.853(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2498.4(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8441
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.454
_shelx_estimated_absorpt_T_min   0.165
_exptl_absorpt_coefficient_mu    9.380
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1267
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26658
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.431
_diffrn_ambient_temperature      300.13
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2178
_reflns_number_total             2880
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details 
;
 Flack x determined using 761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.076(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.121
_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)+35.9283P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1107
_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.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
W1 W 0.29352(5) 0.43320(5) 0.27917(7) 0.0426(2) Uani 1 1 d . . . . .
P1 P 0.2737(3) 0.2933(4) 0.3919(4) 0.0360(11) Uani 1 1 d . . . . .
O3 O 0.3798(11) 0.5191(9) 0.5337(15) 0.067(4) Uani 1 1 d . . . . .
O2 O 0.3105(12) 0.6032(11) 0.1177(16) 0.079(5) Uani 1 1 d . . . . .
O5 O 0.2024(14) 0.3507(11) 0.0242(16) 0.090(5) Uani 1 1 d . . . . .
C9 C 0.3044(14) 0.5403(16) 0.1803(19) 0.056(6) Uani 1 1 d . . . . .
C2 C 0.2955(13) 0.1065(12) 0.520(2) 0.053(5) Uani 1 1 d . . . . .
H2 H 0.2932 0.0503 0.5457 0.064 Uiso 1 1 calc R . . . .
C8 C 0.3504(15) 0.4883(13) 0.446(2) 0.053(5) Uani 1 1 d . . . . .
C4 C 0.3339(13) 0.2051(14) 0.3329(17) 0.052(5) Uani 1 1 d . . . . .
H4A H 0.3175 0.1959 0.2393 0.062 Uiso 1 1 calc R . . . .
H4B H 0.3921 0.2232 0.3310 0.062 Uiso 1 1 calc R . . . .
O1 O 0.4686(12) 0.3739(16) 0.1565(19) 0.102(7) Uani 1 1 d . . . . .
C3 C 0.3333(14) 0.1189(17) 0.4016(19) 0.059(7) Uani 1 1 d . . . . .
C6 C 0.4052(17) 0.3955(17) 0.206(2) 0.068(7) Uani 1 1 d . . . . .
O4 O 0.1190(12) 0.5030(13) 0.385(2) 0.093(7) Uani 1 1 d . . . . .
C5 C 0.1649(12) 0.2558(14) 0.378(2) 0.050(5) Uani 1 1 d . . . . .
H5A H 0.1444 0.2674 0.2874 0.060 Uiso 1 1 calc R . . . .
H5B H 0.1642 0.1954 0.3908 0.060 Uiso 1 1 calc R . . . .
C10 C 0.1843(19) 0.4740(18) 0.346(2) 0.075(8) Uani 1 1 d . . . . .
C7 C 0.2355(14) 0.3783(14) 0.116(2) 0.051(5) Uani 1 1 d . . . . .
C1 C 0.3733(18) 0.0504(15) 0.327(2) 0.080(8) Uani 1 1 d . . . . .
H1A H 0.3722 0.0003 0.3813 0.120 Uiso 1 1 calc GR . . . .
H1B H 0.4305 0.0652 0.3075 0.120 Uiso 1 1 calc GR . . . .
H1C H 0.3436 0.0408 0.2439 0.120 Uiso 1 1 calc GR . . . .


_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
W1 P1 2.509(5) . ?
W1 C9 1.97(2) . ?
W1 C8 2.07(2) . ?
W1 C6 2.01(3) . ?
W1 C10 1.97(3) . ?
W1 C7 2.05(2) . ?
P1 P1 2.175(8) 7_556 ?
P1 C4 1.80(2) . ?
P1 C5 1.84(2) . ?
O3 C8 1.10(2) . ?
O2 C9 1.18(2) . ?
O5 C7 1.14(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.33(3) . ?
C2 C5 1.51(3) 7_556 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.53(3) . ?
O1 C6 1.17(3) . ?
C3 C1 1.46(3) . ?
O4 C10 1.20(3) . ?
C5 C2 1.51(3) 7_556 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
C9 W1 P1 176.1(6) . . ?
C9 W1 C8 89.3(8) . . ?
C9 W1 C6 90.1(10) . . ?
C9 W1 C7 91.3(8) . . ?
C8 W1 P1 94.6(6) . . ?
C6 W1 P1 90.3(7) . . ?
C6 W1 C8 91.5(9) . . ?
C6 W1 C7 89.4(9) . . ?
C10 W1 P1 91.9(7) . . ?
C10 W1 C9 87.6(9) . . ?
C10 W1 C8 88.9(9) . . ?
C10 W1 C6 177.7(10) . . ?
C10 W1 C7 90.3(9) . . ?
C7 W1 P1 84.9(6) . . ?
C7 W1 C8 179.0(8) . . ?
P1 P1 W1 122.9(2) 7_556 . ?
C4 P1 W1 118.9(7) . . ?
C4 P1 P1 97.3(7) . 7_556 ?
C4 P1 C5 103.0(9) . . ?
C5 P1 W1 112.0(7) . . ?
C5 P1 P1 99.3(7) . 7_556 ?
O2 C9 W1 178.2(17) . . ?
C3 C2 H2 113.4 . . ?
C3 C2 C5 133(2) . 7_556 ?
C5 C2 H2 113.4 7_556 . ?
O3 C8 W1 179(2) . . ?
P1 C4 H4A 106.4 . . ?
P1 C4 H4B 106.4 . . ?
H4A C4 H4B 106.5 . . ?
C3 C4 P1 123.7(15) . . ?
C3 C4 H4A 106.4 . . ?
C3 C4 H4B 106.4 . . ?
C2 C3 C4 122(2) . . ?
C2 C3 C1 122(2) . . ?
C1 C3 C4 116.4(18) . . ?
O1 C6 W1 177(2) . . ?
P1 C5 H5A 108.9 . . ?
P1 C5 H5B 108.9 . . ?
C2 C5 P1 113.4(14) 7_556 . ?
C2 C5 H5A 108.9 7_556 . ?
C2 C5 H5B 108.9 7_556 . ?
H5A C5 H5B 107.7 . . ?
O4 C10 W1 177(2) . . ?
O5 C7 W1 177(2) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1865756'
loop_
_audit_author_name
_audit_author_address
wm
;zhengzhou university
China
;
_audit_update_record             
;
2020-03-20 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2020-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 O10 P2 W2'
_chemical_formula_sum            'C22 H20 O10 P2 W2'
_chemical_formula_weight         874.02
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H O'
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'
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'
W W -5.4734 5.5774 '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                   10.8615(2)
_cell_length_b                   14.1665(2)
_cell_length_c                   17.7114(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.165(2)
_cell_angle_gamma                90
_cell_volume                     2725.23(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12848
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.9610
_cell_measurement_theta_min      3.9710
_shelx_estimated_absorpt_T_max   0.133
_shelx_estimated_absorpt_T_min   0.056
_exptl_absorpt_coefficient_mu    16.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22522
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.393
_diffrn_reflns_theta_min         3.996
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  29.00   0.50    0.50    --    0.00 -38.00  60.00   98
  2  ω    -24.00  43.00   0.50    0.50    --    0.00  38.00  60.00  134
  3  ω    -87.00 -62.00   0.50    0.50    --    0.00 -77.00 -60.00   50
  4  ω    -79.00 -40.00   0.50    0.50    --    0.00 -38.00  60.00   78
  5  ω     49.00  88.00   0.50    0.50    --    0.00  38.00  60.00   78
  6  ω    -23.00  35.00   0.50    0.50    --    0.00 -77.00 -60.00  116
  7  ω     85.00 135.00   0.50    0.50    --   97.60 -82.00 -30.00  100
  8  ω     71.00 187.00   0.50    0.50    --   97.60  45.00-150.00  232
  9  ω     31.00  58.00   0.50    0.50    --   97.60 -82.00  90.00   54
 10  ω     81.00 187.00   0.50    0.50    --   97.60  45.00 120.00  212
 11  ω     69.00 169.00   0.50    0.50    --   97.60  45.00 150.00  200
 12  ω     13.00  39.00   0.50    0.50    --   97.60 -82.00 -30.00   52
 13  ω     12.00 131.00   0.50    0.50    --   97.60 -82.00  30.00  238
 14  ω     12.00 115.00   0.50    0.50    --   97.60 -82.00-180.00  206
 15  ω     16.00 135.00   0.50    0.50    --   97.60 -82.00 -90.00  238
 16  ω     67.00 128.00   0.50    0.50    --   97.60 -82.00  90.00  122
 17  ω      8.00 127.00   0.50    0.50    --   97.60 -61.00 -90.00  238
 18  ω     70.00 162.00   0.50    0.50    --   97.60  45.00-120.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151846000
_diffrn_orient_matrix_UB_12      0.0512050000
_diffrn_orient_matrix_UB_13      -0.0761363000
_diffrn_orient_matrix_UB_21      -0.1376112000
_diffrn_orient_matrix_UB_22      0.0260713000
_diffrn_orient_matrix_UB_23      0.0011577000
_diffrn_orient_matrix_UB_31      0.0303540000
_diffrn_orient_matrix_UB_32      0.0924010000
_diffrn_orient_matrix_UB_33      0.0420449000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4908
_reflns_number_total             5377
_reflns_odcompleteness_completeness 99.96
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.325
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.272
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.048
_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)+(0.1257P)²+0.5640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1567
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C6(H6A,H6B), C7(H7A,H7B), C12(H12A,H12B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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
W1 W 0.53438(3) 0.17716(2) 0.41216(2) 0.03661(15) Uani 1 1 d . . . . .
W2 W 0.55327(3) 0.19168(2) 0.12525(2) 0.03626(15) Uani 1 1 d . . . . .
P1 P 0.37733(13) 0.25198(10) 0.20430(8) 0.0328(3) Uani 1 1 d . . . . .
P2 P 0.38054(14) 0.26332(11) 0.33025(8) 0.0331(3) Uani 1 1 d . . . . .
O1 O 0.6085(7) 0.3679(4) 0.4949(4) 0.0799(19) Uani 1 1 d . . . . .
O2 O 0.3304(5) 0.1449(4) 0.5379(3) 0.0626(14) Uani 1 1 d . . . . .
O3 O 0.7078(6) 0.0566(4) 0.5171(3) 0.0674(16) Uani 1 1 d . . . . .
O4 O 0.4295(6) -0.0010(4) 0.3260(3) 0.0657(15) Uani 1 1 d . . . . .
O5 O 0.7778(5) 0.1863(4) 0.3135(3) 0.0639(16) Uani 1 1 d . . . . .
O6 O 0.7243(5) 0.3437(4) 0.2064(3) 0.0581(14) Uani 1 1 d . . . . .
O7 O 0.6463(5) 0.0192(4) 0.2251(3) 0.0603(14) Uani 1 1 d . . . . .
O8 O 0.7770(6) 0.1325(4) 0.0236(3) 0.0665(16) Uani 1 1 d . . . . .
O9 O 0.3765(6) 0.0447(6) 0.0442(4) 0.096(3) Uani 1 1 d . . . . .
O10 O 0.4848(9) 0.3393(5) -0.0021(4) 0.094(3) Uani 1 1 d . . . . .
C1 C 0.2290(6) 0.1878(4) 0.1932(4) 0.0411(15) Uani 1 1 d . . . . .
H1A H 0.212528 0.178625 0.139841 0.049 Uiso 1 1 calc R . . . .
H1B H 0.236430 0.125980 0.216325 0.049 Uiso 1 1 calc R . . . .
C2 C 0.1229(5) 0.2387(5) 0.2279(4) 0.0388(13) Uani 1 1 d . . . . .
C3 C 0.0247(6) 0.2727(5) 0.1727(4) 0.0464(15) Uani 1 1 d . . . . .
H3A H -0.022247 0.219673 0.154991 0.070 Uiso 1 1 calc GR . . . .
H3B H 0.063375 0.303356 0.130705 0.070 Uiso 1 1 calc GR . . . .
H3C H -0.029041 0.316436 0.197721 0.070 Uiso 1 1 calc GR . . . .
C4 C 0.0259(8) 0.3152(5) 0.3432(5) 0.0509(18) Uani 1 1 d . . . . .
H4A H -0.012890 0.277186 0.381237 0.076 Uiso 1 1 calc GR . . . .
H4B H -0.034970 0.336375 0.307647 0.076 Uiso 1 1 calc GR . . . .
H4C H 0.064399 0.368787 0.366550 0.076 Uiso 1 1 calc GR . . . .
C5 C 0.1214(5) 0.2575(5) 0.3029(4) 0.0415(14) Uani 1 1 d . . . . .
C6 C 0.2226(6) 0.2196(5) 0.3510(4) 0.0430(14) Uani 1 1 d . . . . .
H6A H 0.222791 0.151398 0.346150 0.052 Uiso 1 1 calc R . . . .
H6B H 0.203922 0.234289 0.403179 0.052 Uiso 1 1 calc R . . . .
C7 C 0.3651(6) 0.3938(4) 0.3400(4) 0.0381(13) Uani 1 1 d . . . . .
H7A H 0.280465 0.411386 0.329397 0.046 Uiso 1 1 calc R . . . .
H7B H 0.382815 0.411225 0.391862 0.046 Uiso 1 1 calc R . . . .
C8 C 0.4481(6) 0.4488(4) 0.2889(4) 0.0396(13) Uani 1 1 d . . . . .
C9 C 0.5442(7) 0.5082(5) 0.3268(4) 0.0530(17) Uani 1 1 d . . . . .
H9A H 0.506744 0.545151 0.365982 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.581205 0.549495 0.290369 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.606293 0.468154 0.348420 0.079 Uiso 1 1 calc GR . . . .
C10 C 0.5039(8) 0.4999(5) 0.1569(4) 0.0573(19) Uani 1 1 d . . . . .
H10A H 0.535803 0.555601 0.180865 0.086 Uiso 1 1 calc GR . . . .
H10B H 0.451115 0.517733 0.115756 0.086 Uiso 1 1 calc GR . . . .
H10C H 0.570936 0.462586 0.138090 0.086 Uiso 1 1 calc GR . . . .
C11 C 0.4312(6) 0.4427(4) 0.2138(4) 0.0396(13) Uani 1 1 d . . . . .
C12 C 0.3361(6) 0.3757(4) 0.1827(3) 0.0386(13) Uani 1 1 d . . . . .
H12A H 0.330054 0.383790 0.128395 0.046 Uiso 1 1 calc R . . . .
H12B H 0.256467 0.390133 0.204392 0.046 Uiso 1 1 calc R . . . .
C13 C 0.6453(7) 0.1003(6) 0.4792(4) 0.0502(17) Uani 1 1 d . . . . .
C14 C 0.5823(9) 0.3014(5) 0.4648(5) 0.055(2) Uani 1 1 d . . . . .
C15 C 0.4003(7) 0.1595(5) 0.4919(4) 0.0477(16) Uani 1 1 d . . . . .
C16 C 0.4695(6) 0.0603(5) 0.3582(4) 0.0451(15) Uani 1 1 d . . . . .
C17 C 0.6870(6) 0.1862(5) 0.3457(4) 0.0445(16) Uani 1 1 d . . . . .
C18 C 0.6093(6) 0.0819(5) 0.1942(4) 0.0435(15) Uani 1 1 d . . . . .
C19 C 0.6962(8) 0.1530(6) 0.0598(4) 0.0520(18) Uani 1 1 d . . . . .
C20 C 0.4381(7) 0.0958(6) 0.0743(5) 0.0552(19) Uani 1 1 d . . . . .
C21 C 0.5086(9) 0.2891(6) 0.0446(4) 0.059(2) Uani 1 1 d . . . . .
C22 C 0.6641(6) 0.2893(5) 0.1785(4) 0.0411(14) Uani 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
W1 P2 2.5243(15) . ?
W1 C13 2.010(8) . ?
W1 C14 2.058(7) . ?
W1 C15 2.047(8) . ?
W1 C16 2.037(7) . ?
W1 C17 2.040(7) . ?
W2 P1 2.5213(15) . ?
W2 C18 2.068(7) . ?
W2 C19 2.016(8) . ?
W2 C20 2.054(8) . ?
W2 C21 2.044(8) . ?
W2 C22 2.060(7) . ?
P1 P2 2.237(2) . ?
P1 C1 1.860(6) . ?
P1 C12 1.849(6) . ?
P2 C6 1.862(7) . ?
P2 C7 1.864(7) . ?
O1 C14 1.119(9) . ?
O2 C15 1.135(9) . ?
O3 C13 1.137(9) . ?
O4 C16 1.125(8) . ?
O5 C17 1.140(9) . ?
O6 C22 1.125(8) . ?
O7 C18 1.118(8) . ?
O8 C19 1.126(9) . ?
O9 C20 1.119(9) . ?
O10 C21 1.120(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.494(9) . ?
C2 C3 1.523(8) . ?
C2 C5 1.355(9) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.502(10) . ?
C5 C6 1.488(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.497(8) . ?
C8 C9 1.499(9) . ?
C8 C11 1.346(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C11 1.517(8) . ?
C11 C12 1.505(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
C13 W1 P2 175.0(2) . . ?
C13 W1 C14 92.6(3) . . ?
C13 W1 C15 87.3(3) . . ?
C13 W1 C16 92.5(3) . . ?
C13 W1 C17 83.6(3) . . ?
C14 W1 P2 90.7(2) . . ?
C15 W1 P2 89.1(2) . . ?
C15 W1 C14 88.3(3) . . ?
C16 W1 P2 84.0(2) . . ?
C16 W1 C14 174.1(3) . . ?
C16 W1 C15 88.8(3) . . ?
C16 W1 C17 93.5(3) . . ?
C17 W1 P2 100.1(2) . . ?
C17 W1 C14 90.2(3) . . ?
C17 W1 C15 170.7(3) . . ?
C18 W2 P1 98.6(2) . . ?
C19 W2 P1 175.9(2) . . ?
C19 W2 C18 84.8(3) . . ?
C19 W2 C20 92.1(3) . . ?
C19 W2 C21 87.9(3) . . ?
C19 W2 C22 89.8(3) . . ?
C20 W2 P1 90.4(2) . . ?
C20 W2 C18 86.5(3) . . ?
C20 W2 C22 178.1(3) . . ?
C21 W2 P1 88.9(2) . . ?
C21 W2 C18 171.7(3) . . ?
C21 W2 C20 89.8(4) . . ?
C21 W2 C22 90.3(3) . . ?
C22 W2 P1 87.77(18) . . ?
C22 W2 C18 93.7(3) . . ?
P2 P1 W2 124.64(7) . . ?
C1 P1 W2 115.7(2) . . ?
C1 P1 P2 98.7(2) . . ?
C12 P1 W2 112.9(2) . . ?
C12 P1 P2 98.1(2) . . ?
C12 P1 C1 103.5(3) . . ?
P1 P2 W1 123.15(8) . . ?
C6 P2 W1 109.6(2) . . ?
C6 P2 P1 99.3(2) . . ?
C6 P2 C7 103.2(3) . . ?
C7 P2 W1 119.1(2) . . ?
C7 P2 P1 99.3(2) . . ?
P1 C1 H1A 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 P1 112.9(4) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 C3 115.3(6) . . ?
C5 C2 C1 120.6(6) . . ?
C5 C2 C3 123.9(6) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C2 C5 C4 125.6(6) . . ?
C2 C5 C6 118.6(6) . . ?
C6 C5 C4 115.8(6) . . ?
P2 C6 H6A 108.2 . . ?
P2 C6 H6B 108.2 . . ?
C5 C6 P2 116.5(5) . . ?
C5 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
P2 C7 H7A 108.8 . . ?
P2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 P2 113.9(4) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 C9 116.2(6) . . ?
C11 C8 C7 118.9(6) . . ?
C11 C8 C9 124.9(6) . . ?
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 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
C8 C11 C10 123.6(6) . . ?
C8 C11 C12 119.6(5) . . ?
C12 C11 C10 116.8(6) . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
C11 C12 P1 110.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
O3 C13 W1 179.8(8) . . ?
O1 C14 W1 178.5(8) . . ?
O2 C15 W1 175.5(7) . . ?
O4 C16 W1 176.1(7) . . ?
O5 C17 W1 173.6(6) . . ?
O7 C18 W2 172.7(6) . . ?
O8 C19 W2 178.9(8) . . ?
O9 C20 W2 177.6(9) . . ?
O10 C21 W2 176.8(8) . . ?
O6 C22 W2 178.7(7) . . ?

_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 2.618
_oxdiff_exptl_absorpt_empirical_full_min 0.607
####################################################################### 
# 
# 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_201808353
_database_code_depnum_ccdc_archive 'CCDC 1865938'
loop_
_audit_author_name
_audit_author_address
erximo
;zzu
China
;
_audit_update_record             
;
2018-09-05 deposited with the CCDC.	2020-07-14 downloaded from the CCDC.
;
_audit_creation_date             2018-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H40 Mo2 O8 P4'
_chemical_formula_sum            'C32 H40 Mo2 O8 P4'
_chemical_formula_weight         868.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H15O8N2Mo2P4
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1297(4)
_cell_length_b                   17.3992(6)
_cell_length_c                   18.9772(7)
_cell_angle_alpha                87.053(3)
_cell_angle_beta                 85.059(3)
_cell_angle_gamma                74.342(3)
_cell_volume                     3840.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10691
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9140
_cell_measurement_theta_min      3.4670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.296
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.2783
_exptl_crystal_size_mid          0.2328
_exptl_crystal_size_min          0.2024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30703
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.475
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00  -64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -76.00  -32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega -101.00  -55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega  -40.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega -104.00  -78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   60.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
  7 omega    8.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000   60.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega   70.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega    8.00   52.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
 10 omega    9.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -90.0000 96

#__ type_ start__ end____ width___ exp.time_
 11 omega   18.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
 12 omega  -14.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega   71.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   27.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
 15 omega   -3.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
 16 omega   35.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000   30.0000 68

#__ type_ start__ end____ width___ exp.time_
 17 omega   18.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
 18 omega   -2.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 19 omega   48.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   19.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 21 omega   53.00   90.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
 22 omega   72.00  109.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
 23 omega   92.00  176.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 24 omega   54.00  112.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 25 omega   59.00   96.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
 26 omega   62.00  103.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
 27 omega   45.00   89.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
 28 omega   46.00   87.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 29 omega   67.00  108.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 30 omega  119.00  174.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 31 omega   43.00   84.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
 32 omega   42.00  127.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 33 omega  149.00  175.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 34 omega   93.00  125.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 35 omega   41.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 36 omega   63.00   97.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
 37 omega   38.00  109.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 38 omega   38.00   77.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
 39 omega   39.00  113.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 40 omega   98.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   90.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0557171000
_diffrn_orient_matrix_UB_12      -0.0322500000
_diffrn_orient_matrix_UB_13      0.0692930000
_diffrn_orient_matrix_UB_21      -0.0293284000
_diffrn_orient_matrix_UB_22      0.0856704000
_diffrn_orient_matrix_UB_23      0.0270687000
_diffrn_orient_matrix_UB_31      -0.1163290000
_diffrn_orient_matrix_UB_32      -0.0091350000
_diffrn_orient_matrix_UB_33      0.0333298000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10795
_reflns_number_total             13720
_reflns_odcompleteness_completeness 99.96
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00101(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         13720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C15(H15A,H15B), C18(H18A,H18B), C21(H21A,H21B),
 C24(H24A,H24B), C27(H27A,H27B), C30(H30A,H30B), C9'(H9'A,H9'B), C12'(H12C,
 H12D), C15'(H15C,H15D), C18'(H18C,H18D), C21'(H21C,H21D), C24'(H24C,H24D),
 C27'(H27C,H27D), C30'(H30C,H30D)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C13'(H13D,H13E,H13F), C14'(H14D,H14E,H14F), C19'(H19D,H19E,H19F),
 C20'(H20D,H20E,H20F), C25'(H25D,H25E,H25F), C26'(H26D,H26E,H26F), C31'(H31D,
 H31E,H31F), C32'(H32D,H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.5351(5) 0.3729(4) 0.1584(3) 0.0695(15) Uani 1 1 d . . . . .
C2 C 0.5094(5) 0.5289(3) 0.1033(3) 0.0618(13) Uani 1 1 d . . . . .
C3 C 0.3845(5) 0.5974(4) 0.2256(3) 0.0635(14) Uani 1 1 d . . . . .
C4 C 0.6105(5) 0.4880(4) 0.2247(4) 0.0769(17) Uani 1 1 d . . . . .
C5 C 0.1188(5) 0.6440(3) 0.3194(3) 0.0655(14) Uani 1 1 d . . . . .
C6 C 0.0099(5) 0.5761(4) 0.4294(3) 0.0682(15) Uani 1 1 d . . . . .
C7 C -0.0902(5) 0.6134(4) 0.3059(3) 0.0780(18) Uani 1 1 d . . . . .
C8 C -0.0191(5) 0.4548(4) 0.3481(3) 0.0671(15) Uani 1 1 d . . . . .
C9 C 0.4945(5) 0.4558(4) 0.3879(3) 0.0647(14) Uani 1 1 d . . . . .
H9A H 0.5018 0.4161 0.4262 0.078 Uiso 1 1 calc R . . . .
H9B H 0.5712 0.4564 0.3690 0.078 Uiso 1 1 calc R . . . .
C10 C 0.4324(6) 0.5369(4) 0.4162(3) 0.0679(16) Uani 1 1 d . . . . .
C11 C 0.3314(5) 0.5476(3) 0.4515(3) 0.0623(14) Uani 1 1 d . . . . .
C12 C 0.2783(5) 0.4782(3) 0.4611(3) 0.0591(13) Uani 1 1 d . . . . .
H12A H 0.2092 0.4927 0.4927 0.071 Uiso 1 1 calc R . . . .
H12B H 0.3317 0.4327 0.4822 0.071 Uiso 1 1 calc R . . . .
C13 C 0.4960(7) 0.6015(5) 0.4000(4) 0.099(3) Uani 1 1 d . . . . .
H13A H 0.5719 0.5832 0.4159 0.148 Uiso 1 1 calc GR . . . .
H13B H 0.4550 0.6492 0.4241 0.148 Uiso 1 1 calc GR . . . .
H13C H 0.5007 0.6127 0.3499 0.148 Uiso 1 1 calc GR . . . .
C14 C 0.2634(6) 0.6252(4) 0.4842(4) 0.086(2) Uani 1 1 d . . . . .
H14A H 0.1950 0.6466 0.4599 0.130 Uiso 1 1 calc GR . . . .
H14B H 0.3092 0.6626 0.4803 0.130 Uiso 1 1 calc GR . . . .
H14C H 0.2429 0.6156 0.5332 0.130 Uiso 1 1 calc GR . . . .
C15 C 0.4600(5) 0.3167(3) 0.3238(3) 0.0655(14) Uani 1 1 d . . . . .
H15A H 0.4180 0.2968 0.2909 0.079 Uiso 1 1 calc R . . . .
H15B H 0.5409 0.2985 0.3085 0.079 Uiso 1 1 calc R . . . .
C16 C 0.4416(5) 0.2801(3) 0.3948(3) 0.0654(15) Uani 1 1 d . . . . .
C17 C 0.3361(5) 0.2927(3) 0.4251(3) 0.0646(14) Uani 1 1 d . . . . .
C18 C 0.2366(5) 0.3459(3) 0.3885(3) 0.0593(13) Uani 1 1 d . . . . .
H18A H 0.1661 0.3453 0.4165 0.071 Uiso 1 1 calc R . . . .
H18B H 0.2337 0.3238 0.3431 0.071 Uiso 1 1 calc R . . . .
C19 C 0.5479(6) 0.2295(4) 0.4278(4) 0.094(2) Uani 1 1 d . . . . .
H19A H 0.5830 0.1844 0.3989 0.140 Uiso 1 1 calc GR . . . .
H19B H 0.5266 0.2112 0.4743 0.140 Uiso 1 1 calc GR . . . .
H19C H 0.6012 0.2608 0.4311 0.140 Uiso 1 1 calc GR . . . .
C20 C 0.3043(7) 0.2586(4) 0.4968(4) 0.098(2) Uani 1 1 d . . . . .
H20A H 0.3708 0.2212 0.5140 0.147 Uiso 1 1 calc GR . . . .
H20B H 0.2456 0.2320 0.4923 0.147 Uiso 1 1 calc GR . . . .
H20C H 0.2763 0.3012 0.5294 0.147 Uiso 1 1 calc GR . . . .
C21 C 0.0243(4) 0.5771(3) 0.1385(2) 0.0503(11) Uani 1 1 d . . . . .
H21A H 0.0203 0.5499 0.0958 0.060 Uiso 1 1 calc R . . . .
H21B H -0.0535 0.5995 0.1584 0.060 Uiso 1 1 calc R . . . .
C22 C 0.0804(5) 0.6432(3) 0.1201(3) 0.0603(13) Uani 1 1 d . . . . .
C23 C 0.1826(5) 0.6268(3) 0.0853(3) 0.0591(13) Uani 1 1 d . . . . .
C24 C 0.2397(5) 0.5417(3) 0.0646(2) 0.0528(11) Uani 1 1 d . . . . .
H24A H 0.3089 0.5402 0.0343 0.063 Uiso 1 1 calc R . . . .
H24B H 0.1883 0.5223 0.0380 0.063 Uiso 1 1 calc R . . . .
C25 C 0.0126(7) 0.7253(3) 0.1428(4) 0.091(2) Uani 1 1 d . . . . .
H25A H -0.0520 0.7440 0.1146 0.137 Uiso 1 1 calc GR . . . .
H25B H 0.0606 0.7612 0.1364 0.137 Uiso 1 1 calc GR . . . .
H25C H -0.0142 0.7229 0.1917 0.137 Uiso 1 1 calc GR . . . .
C26 C 0.2483(6) 0.6881(4) 0.0615(4) 0.091(2) Uani 1 1 d . . . . .
H26A H 0.3277 0.6669 0.0704 0.137 Uiso 1 1 calc GR . . . .
H26B H 0.2167 0.7361 0.0874 0.137 Uiso 1 1 calc GR . . . .
H26C H 0.2420 0.7000 0.0118 0.137 Uiso 1 1 calc GR . . . .
C27 C 0.0605(4) 0.4125(3) 0.1861(2) 0.0488(11) Uani 1 1 d . . . . .
H27A H 0.1058 0.3680 0.2131 0.059 Uiso 1 1 calc R . . . .
H27B H -0.0193 0.4202 0.2032 0.059 Uiso 1 1 calc R . . . .
C28 C 0.0738(4) 0.3908(3) 0.1099(2) 0.0456(10) Uani 1 1 d . . . . .
C29 C 0.1762(4) 0.3727(3) 0.0751(3) 0.0514(11) Uani 1 1 d . . . . .
C30 C 0.2810(4) 0.3763(3) 0.1115(3) 0.0533(11) Uani 1 1 d . . . . .
H30A H 0.3482 0.3594 0.0787 0.064 Uiso 1 1 calc R . . . .
H30B H 0.2902 0.3385 0.1513 0.064 Uiso 1 1 calc R . . . .
C31 C -0.0385(5) 0.3939(3) 0.0781(3) 0.0611(13) Uani 1 1 d . . . . .
H31A H -0.0724 0.3548 0.1017 0.092 Uiso 1 1 calc GR . . . .
H31B H -0.0236 0.3828 0.0286 0.092 Uiso 1 1 calc GR . . . .
H31C H -0.0902 0.4461 0.0839 0.092 Uiso 1 1 calc GR . . . .
C32 C 0.2002(5) 0.3485(4) -0.0010(3) 0.0711(16) Uani 1 1 d . . . . .
H32A H 0.2343 0.3857 -0.0277 0.107 Uiso 1 1 calc GR . . . .
H32B H 0.1296 0.3484 -0.0203 0.107 Uiso 1 1 calc GR . . . .
H32C H 0.2520 0.2960 -0.0035 0.107 Uiso 1 1 calc GR . . . .
Mo1 Mo 0.45924(3) 0.48364(2) 0.19516(2) 0.04933(12) Uani 1 1 d . . . . .
Mo2 Mo 0.06080(3) 0.54403(2) 0.33052(2) 0.04635(11) Uani 1 1 d . . . . .
O1 O 0.5804(4) 0.3112(3) 0.1370(3) 0.1042(17) Uani 1 1 d . . . . .
O2 O 0.5434(5) 0.5557(3) 0.0527(3) 0.0953(15) Uani 1 1 d . . . . .
O3 O 0.3485(5) 0.6627(3) 0.2382(3) 0.1025(17) Uani 1 1 d . . . . .
O4 O 0.7002(4) 0.4898(4) 0.2381(3) 0.128(2) Uani 1 1 d . . . . .
O5 O 0.1367(5) 0.7046(3) 0.3190(3) 0.1080(18) Uani 1 1 d . . . . .
O6 O -0.0240(5) 0.5967(3) 0.4850(2) 0.1014(17) Uani 1 1 d . . . . .
O7 O -0.1764(5) 0.6543(4) 0.2947(4) 0.137(3) Uani 1 1 d . . . . .
O8 O -0.0733(5) 0.4112(4) 0.3589(3) 0.1060(19) Uani 1 1 d . . . . .
P1 P 0.41648(10) 0.42764(8) 0.31708(7) 0.0495(3) Uani 1 1 d . . . . .
P2 P 0.24258(10) 0.45113(7) 0.37406(6) 0.0453(3) Uani 1 1 d . . . . .
P3 P 0.10478(9) 0.50409(7) 0.20307(5) 0.0403(2) Uani 1 1 d . . . . .
P4 P 0.27702(9) 0.47582(7) 0.14399(6) 0.0406(2) Uani 1 1 d . . . . .
C1' C 0.1919(5) 1.1594(3) 0.1634(3) 0.0639(14) Uani 1 1 d . . . . .
C2' C 0.0356(5) 1.1509(4) 0.0627(3) 0.0655(14) Uani 1 1 d . . . . .
C3' C 0.2657(6) 1.0985(4) 0.0311(3) 0.0716(16) Uani 1 1 d . . . . .
C4' C 0.1462(5) 0.9884(4) 0.0401(3) 0.0643(14) Uani 1 1 d . . . . .
C5' C 0.1897(7) 1.1297(5) 0.3398(4) 0.090(2) Uani 1 1 d . . . . .
C6' C 0.1021(6) 1.0575(5) 0.4574(3) 0.0837(19) Uani 1 1 d . . . . .
C7' C 0.3341(8) 1.0237(8) 0.4274(5) 0.147(5) Uani 1 1 d . . . . .
C8' C 0.2195(6) 0.9014(5) 0.4175(4) 0.095(2) Uani 1 1 d . . . . .
C9' C 0.4707(4) 0.9836(3) 0.1292(3) 0.0644(15) Uani 1 1 d . . . . .
H9'A H 0.5297 0.9348 0.1384 0.077 Uiso 1 1 calc R . . . .
H9'B H 0.4743 0.9949 0.0786 0.077 Uiso 1 1 calc R . . . .
C10' C 0.4933(5) 1.0507(4) 0.1664(5) 0.0760(19) Uani 1 1 d . . . . .
C11' C 0.5040(5) 1.0420(4) 0.2356(5) 0.083(2) Uani 1 1 d . . . . .
C12' C 0.4940(4) 0.9667(4) 0.2751(4) 0.0776(18) Uani 1 1 d . . . . .
H12C H 0.5111 0.9693 0.3237 0.093 Uiso 1 1 calc R . . . .
H12D H 0.5508 0.9216 0.2541 0.093 Uiso 1 1 calc R . . . .
C13' C 0.5080(7) 1.1216(4) 0.1227(5) 0.120(3) Uani 1 1 d . . . . .
H13D H 0.5507 1.1041 0.0788 0.181 Uiso 1 1 calc GR . . . .
H13E H 0.5489 1.1503 0.1479 0.181 Uiso 1 1 calc GR . . . .
H13F H 0.4340 1.1559 0.1133 0.181 Uiso 1 1 calc GR . . . .
C14' C 0.5274(7) 1.1040(6) 0.2819(6) 0.142(4) Uani 1 1 d . . . . .
H14D H 0.5988 1.0820 0.3029 0.213 Uiso 1 1 calc GR . . . .
H14E H 0.4664 1.1185 0.3185 0.213 Uiso 1 1 calc GR . . . .
H14F H 0.5316 1.1505 0.2534 0.213 Uiso 1 1 calc GR . . . .
C15' C 0.3428(5) 0.8644(3) 0.1352(3) 0.0639(14) Uani 1 1 d . . . . .
H15C H 0.2775 0.8475 0.1570 0.077 Uiso 1 1 calc R . . . .
H15D H 0.3411 0.8624 0.0843 0.077 Uiso 1 1 calc R . . . .
C16' C 0.4516(5) 0.8063(3) 0.1577(4) 0.076(2) Uani 1 1 d . . . . .
C17' C 0.4715(4) 0.7956(3) 0.2242(4) 0.0743(19) Uani 1 1 d . . . . .
C18' C 0.3839(5) 0.8383(3) 0.2797(3) 0.0704(16) Uani 1 1 d . . . . .
H18C H 0.4115 0.8204 0.3258 0.084 Uiso 1 1 calc R . . . .
H18D H 0.3137 0.8225 0.2766 0.084 Uiso 1 1 calc R . . . .
C19' C 0.5305(6) 0.7632(4) 0.0981(5) 0.113(3) Uani 1 1 d . . . . .
H19D H 0.4956 0.7268 0.0781 0.170 Uiso 1 1 calc GR . . . .
H19E H 0.6021 0.7339 0.1160 0.170 Uiso 1 1 calc GR . . . .
H19F H 0.5442 0.8013 0.0624 0.170 Uiso 1 1 calc GR . . . .
C20' C 0.5801(5) 0.7418(4) 0.2509(5) 0.110(3) Uani 1 1 d . . . . .
H20D H 0.5760 0.6874 0.2521 0.165 Uiso 1 1 calc GR . . . .
H20E H 0.5888 0.7566 0.2978 0.165 Uiso 1 1 calc GR . . . .
H20F H 0.6448 0.7470 0.2200 0.165 Uiso 1 1 calc GR . . . .
C21' C -0.1301(4) 1.1049(3) 0.2037(3) 0.0538(12) Uani 1 1 d . . . . .
H21C H -0.1495 1.1281 0.1574 0.065 Uiso 1 1 calc R . . . .
H21D H -0.1872 1.0774 0.2211 0.065 Uiso 1 1 calc R . . . .
C22' C -0.1322(4) 1.1707(3) 0.2536(3) 0.0562(12) Uani 1 1 d . . . . .
C23' C -0.1226(4) 1.1525(3) 0.3224(3) 0.0557(12) Uani 1 1 d . . . . .
C24' C -0.1067(4) 1.0667(3) 0.3475(3) 0.0510(11) Uani 1 1 d . . . . .
H24C H -0.1684 1.0471 0.3325 0.061 Uiso 1 1 calc R . . . .
H24D H -0.1100 1.0636 0.3988 0.061 Uiso 1 1 calc R . . . .
C25' C -0.1443(6) 1.2531(3) 0.2207(4) 0.087(2) Uani 1 1 d . . . . .
H25D H -0.0769 1.2533 0.1903 0.131 Uiso 1 1 calc GR . . . .
H25E H -0.1532 1.2908 0.2574 0.131 Uiso 1 1 calc GR . . . .
H25F H -0.2105 1.2676 0.1936 0.131 Uiso 1 1 calc GR . . . .
C26' C -0.1226(6) 1.2113(4) 0.3772(4) 0.0817(18) Uani 1 1 d . . . . .
H26D H -0.1703 1.2028 0.4182 0.123 Uiso 1 1 calc GR . . . .
H26E H -0.1517 1.2646 0.3584 0.123 Uiso 1 1 calc GR . . . .
H26F H -0.0456 1.2043 0.3901 0.123 Uiso 1 1 calc GR . . . .
C27' C -0.0177(4) 0.9395(3) 0.1692(3) 0.0492(10) Uani 1 1 d . . . . .
H27C H -0.0414 0.9476 0.1213 0.059 Uiso 1 1 calc R . . . .
H27D H 0.0528 0.8967 0.1687 0.059 Uiso 1 1 calc R . . . .
C28' C -0.1084(4) 0.9132(3) 0.2154(3) 0.0514(11) Uani 1 1 d . . . . .
C29' C -0.0938(4) 0.8949(3) 0.2829(3) 0.0573(13) Uani 1 1 d . . . . .
C30' C 0.0126(4) 0.9019(3) 0.3138(3) 0.0530(11) Uani 1 1 d . . . . .
H30C H 0.0785 0.8667 0.2888 0.064 Uiso 1 1 calc R . . . .
H30D H 0.0106 0.8830 0.3628 0.064 Uiso 1 1 calc R . . . .
C31' C -0.2112(4) 0.9090(4) 0.1779(4) 0.0721(16) Uani 1 1 d . . . . .
H31D H -0.2567 0.9621 0.1675 0.108 Uiso 1 1 calc GR . . . .
H31E H -0.2565 0.8810 0.2076 0.108 Uiso 1 1 calc GR . . . .
H31F H -0.1857 0.8812 0.1345 0.108 Uiso 1 1 calc GR . . . .
C32' C -0.1794(6) 0.8675(4) 0.3355(4) 0.090(2) Uani 1 1 d . . . . .
H32D H -0.2106 0.9079 0.3697 0.135 Uiso 1 1 calc GR . . . .
H32E H -0.1408 0.8188 0.3591 0.135 Uiso 1 1 calc GR . . . .
H32F H -0.2403 0.8587 0.3106 0.135 Uiso 1 1 calc GR . . . .
Mo1' Mo 0.16167(3) 1.07069(2) 0.10856(2) 0.04481(11) Uani 1 1 d . . . . .
Mo2' Mo 0.20494(4) 1.01370(3) 0.37239(2) 0.06096(14) Uani 1 1 d . . . . .
O1' O 0.2138(6) 1.2120(3) 0.1863(3) 0.1118(19) Uani 1 1 d . . . . .
O2' O -0.0319(5) 1.1961(3) 0.0347(3) 0.1063(18) Uani 1 1 d . . . . .
O3' O 0.3215(5) 1.1154(3) -0.0147(3) 0.1112(19) Uani 1 1 d . . . . .
O4' O 0.1419(5) 0.9468(3) -0.0024(3) 0.1030(17) Uani 1 1 d . . . . .
O5' O 0.1777(8) 1.1958(4) 0.3310(4) 0.155(3) Uani 1 1 d . . . . .
O6' O 0.0497(5) 1.0813(4) 0.5071(2) 0.122(2) Uani 1 1 d . . . . .
O7' O 0.4027(7) 1.0316(7) 0.4600(5) 0.240(6) Uani 1 1 d . . . . .
O8' O 0.2312(6) 0.8431(4) 0.4475(3) 0.144(3) Uani 1 1 d . . . . .
P1' P 0.32729(9) 0.96901(7) 0.15900(7) 0.0453(3) Uani 1 1 d . . . . .
P2' P 0.34891(10) 0.94937(8) 0.27422(7) 0.0543(3) Uani 1 1 d . . . . .
P3' P 0.01373(9) 1.03237(7) 0.19617(6) 0.0396(2) Uani 1 1 d . . . . .
P4' P 0.03399(9) 1.00342(7) 0.31084(6) 0.0405(2) Uani 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
C1 Mo1 2.029(6) . ?
C1 O1 1.144(7) . ?
C2 Mo1 1.992(6) . ?
C2 O2 1.140(7) . ?
C3 Mo1 2.032(6) . ?
C3 O3 1.133(7) . ?
C4 Mo1 1.986(6) . ?
C4 O4 1.147(7) . ?
C5 Mo2 2.040(6) . ?
C5 O5 1.132(7) . ?
C6 Mo2 1.985(5) . ?
C6 O6 1.137(7) . ?
C7 Mo2 1.981(6) . ?
C7 O7 1.126(7) . ?
C8 Mo2 2.041(6) . ?
C8 O8 1.131(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.510(8) . ?
C9 P1 1.865(5) . ?
C10 C11 1.317(9) . ?
C10 C13 1.531(8) . ?
C11 C12 1.509(7) . ?
C11 C14 1.512(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 P2 1.859(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.486(8) . ?
C15 P1 1.859(5) . ?
C16 C17 1.324(8) . ?
C16 C19 1.516(7) . ?
C17 C18 1.506(7) . ?
C17 C20 1.517(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 P2 1.858(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.499(7) . ?
C21 P3 1.856(4) . ?
C22 C23 1.320(8) . ?
C22 C25 1.506(7) . ?
C23 C24 1.512(7) . ?
C23 C26 1.524(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 P4 1.857(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.497(6) . ?
C27 P3 1.865(5) . ?
C28 C29 1.322(7) . ?
C28 C31 1.523(6) . ?
C29 C30 1.516(7) . ?
C29 C32 1.508(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 P4 1.854(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Mo1 P1 2.5311(13) . ?
Mo1 P4 2.5283(11) . ?
Mo2 P2 2.5318(12) . ?
Mo2 P3 2.5235(11) . ?
P1 P2 2.2299(18) . ?
P3 P4 2.2277(16) . ?
C1' Mo1' 2.033(6) . ?
C1' O1' 1.136(7) . ?
C2' Mo1' 1.999(6) . ?
C2' O2' 1.120(7) . ?
C3' Mo1' 1.980(6) . ?
C3' O3' 1.132(7) . ?
C4' Mo1' 2.037(6) . ?
C4' O4' 1.126(7) . ?
C5' Mo2' 2.044(8) . ?
C5' O5' 1.126(9) . ?
C6' Mo2' 2.001(7) . ?
C6' O6' 1.122(8) . ?
C7' Mo2' 2.005(8) . ?
C7' O7' 1.119(10) . ?
C8' Mo2' 2.062(8) . ?
C8' O8' 1.118(9) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C9' C10' 1.492(8) . ?
C9' P1' 1.862(5) . ?
C10' C11' 1.328(10) . ?
C10' C13' 1.493(9) . ?
C11' C12' 1.503(9) . ?
C11' C14' 1.523(10) . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C12' P2' 1.866(5) . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C15' C16' 1.510(8) . ?
C15' P1' 1.854(5) . ?
C16' C17' 1.301(10) . ?
C16' C19' 1.506(8) . ?
C17' C18' 1.499(9) . ?
C17' C20' 1.507(8) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C18' P2' 1.863(6) . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21' H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C21' C22' 1.516(7) . ?
C21' P3' 1.856(4) . ?
C22' C23' 1.334(8) . ?
C22' C25' 1.509(7) . ?
C23' C24' 1.509(7) . ?
C23' C26' 1.497(8) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C24' P4' 1.863(4) . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C27' C28' 1.502(6) . ?
C27' P3' 1.862(5) . ?
C28' C29' 1.318(8) . ?
C28' C31' 1.508(7) . ?
C29' C30' 1.500(7) . ?
C29' C32' 1.529(7) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C30' P4' 1.851(5) . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C32' H32D 0.9600 . ?
C32' H32E 0.9600 . ?
C32' H32F 0.9600 . ?
Mo1' P1' 2.5141(12) . ?
Mo1' P3' 2.5391(11) . ?
Mo2' P2' 2.5242(14) . ?
Mo2' P4' 2.5170(12) . ?
P1' P2' 2.2226(19) . ?
P3' P4' 2.2275(15) . ?

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
O1 C1 Mo1 178.1(6) . . ?
O2 C2 Mo1 175.8(5) . . ?
O3 C3 Mo1 174.3(5) . . ?
O4 C4 Mo1 176.4(7) . . ?
O5 C5 Mo2 170.0(6) . . ?
O6 C6 Mo2 176.7(6) . . ?
O7 C7 Mo2 176.9(6) . . ?
O8 C8 Mo2 173.1(6) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C10 C9 P1 111.4(4) . . ?
P1 C9 H9A 109.4 . . ?
P1 C9 H9B 109.4 . . ?
C9 C10 C13 114.8(6) . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 C13 125.2(6) . . ?
C10 C11 C12 118.8(5) . . ?
C10 C11 C14 124.5(6) . . ?
C12 C11 C14 116.7(6) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 P2 109.8(3) . . ?
H12A C12 H12B 108.2 . . ?
P2 C12 H12A 109.7 . . ?
P2 C12 H12B 109.7 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C16 C15 P1 116.4(4) . . ?
P1 C15 H15A 108.2 . . ?
P1 C15 H15B 108.2 . . ?
C15 C16 C19 116.5(6) . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 C19 124.1(6) . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 C20 125.2(6) . . ?
C18 C17 C20 114.9(6) . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C17 C18 P2 114.6(4) . . ?
H18A C18 H18B 107.6 . . ?
P2 C18 H18A 108.6 . . ?
P2 C18 H18B 108.6 . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C22 C21 P3 111.5(3) . . ?
P3 C21 H21A 109.3 . . ?
P3 C21 H21B 109.3 . . ?
C21 C22 C25 115.9(6) . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 C25 124.7(6) . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 C26 125.0(6) . . ?
C24 C23 C26 116.0(6) . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C23 C24 P4 111.0(3) . . ?
H24A C24 H24B 108.0 . . ?
P4 C24 H24A 109.4 . . ?
P4 C24 H24B 109.4 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C28 C27 P3 114.4(3) . . ?
P3 C27 H27A 108.7 . . ?
P3 C27 H27B 108.7 . . ?
C27 C28 C31 114.4(4) . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 C31 125.0(4) . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 C32 125.2(5) . . ?
C32 C29 C30 114.7(5) . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
C29 C30 P4 115.2(3) . . ?
H30A C30 H30B 107.5 . . ?
P4 C30 H30A 108.5 . . ?
P4 C30 H30B 108.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 Mo1 C3 176.3(2) . . ?
C1 Mo1 P1 91.86(18) . . ?
C1 Mo1 P4 87.99(17) . . ?
C2 Mo1 C1 88.5(2) . . ?
C2 Mo1 C3 87.9(2) . . ?
C2 Mo1 P1 173.46(16) . . ?
C2 Mo1 P4 89.97(16) . . ?
C3 Mo1 P1 91.79(16) . . ?
C3 Mo1 P4 91.24(16) . . ?
C4 Mo1 C1 88.7(3) . . ?
C4 Mo1 C2 84.6(3) . . ?
C4 Mo1 C3 91.7(3) . . ?
C4 Mo1 P1 88.8(2) . . ?
C4 Mo1 P4 173.7(2) . . ?
P4 Mo1 P1 96.57(4) . . ?
C5 Mo2 C8 171.5(2) . . ?
C5 Mo2 P2 96.72(16) . . ?
C5 Mo2 P3 96.37(16) . . ?
C6 Mo2 C5 86.5(2) . . ?
C6 Mo2 C8 87.8(2) . . ?
C6 Mo2 P2 89.20(18) . . ?
C6 Mo2 P3 174.28(18) . . ?
C7 Mo2 C5 86.8(3) . . ?
C7 Mo2 C6 85.9(3) . . ?
C7 Mo2 C8 86.6(3) . . ?
C7 Mo2 P2 173.8(2) . . ?
C7 Mo2 P3 89.31(19) . . ?
C8 Mo2 P2 89.48(18) . . ?
C8 Mo2 P3 88.78(16) . . ?
P3 Mo2 P2 95.35(4) . . ?
C9 P1 Mo1 114.31(19) . . ?
C9 P1 P2 98.6(2) . . ?
C15 P1 C9 102.6(3) . . ?
C15 P1 Mo1 113.8(2) . . ?
C15 P1 P2 99.52(19) . . ?
P2 P1 Mo1 124.80(6) . . ?
C12 P2 Mo2 113.53(19) . . ?
C12 P2 P1 98.96(19) . . ?
C18 P2 C12 103.6(2) . . ?
C18 P2 Mo2 114.04(18) . . ?
C18 P2 P1 98.09(19) . . ?
P1 P2 Mo2 125.42(6) . . ?
C21 P3 C27 101.8(2) . . ?
C21 P3 Mo2 114.72(16) . . ?
C21 P3 P4 98.52(16) . . ?
C27 P3 Mo2 112.23(15) . . ?
C27 P3 P4 99.83(16) . . ?
P4 P3 Mo2 126.20(5) . . ?
C24 P4 Mo1 114.10(17) . . ?
C24 P4 P3 98.78(17) . . ?
C30 P4 C24 102.4(2) . . ?
C30 P4 Mo1 114.72(16) . . ?
C30 P4 P3 99.22(17) . . ?
P3 P4 Mo1 124.30(5) . . ?
O1' C1' Mo1' 171.7(6) . . ?
O2' C2' Mo1' 177.1(6) . . ?
O3' C3' Mo1' 177.3(7) . . ?
O4' C4' Mo1' 173.6(6) . . ?
O5' C5' Mo2' 171.0(7) . . ?
O6' C6' Mo2' 176.1(7) . . ?
O7' C7' Mo2' 177.0(11) . . ?
O8' C8' Mo2' 173.1(8) . . ?
H9'A C9' H9'B 108.0 . . ?
C10' C9' H9'A 109.4 . . ?
C10' C9' H9'B 109.4 . . ?
C10' C9' P1' 111.2(4) . . ?
P1' C9' H9'A 109.4 . . ?
P1' C9' H9'B 109.4 . . ?
C9' C10' C13' 117.7(7) . . ?
C11' C10' C9' 117.9(6) . . ?
C11' C10' C13' 124.3(7) . . ?
C10' C11' C12' 120.9(6) . . ?
C10' C11' C14' 125.0(8) . . ?
C12' C11' C14' 114.1(8) . . ?
C11' C12' H12C 108.9 . . ?
C11' C12' H12D 108.9 . . ?
C11' C12' P2' 113.2(4) . . ?
H12C C12' H12D 107.8 . . ?
P2' C12' H12C 108.9 . . ?
P2' C12' H12D 108.9 . . ?
C10' C13' H13D 109.5 . . ?
C10' C13' H13E 109.5 . . ?
C10' C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11' C14' H14D 109.5 . . ?
C11' C14' H14E 109.5 . . ?
C11' C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
H15C C15' H15D 107.7 . . ?
C16' C15' H15C 108.8 . . ?
C16' C15' H15D 108.8 . . ?
C16' C15' P1' 113.9(4) . . ?
P1' C15' H15C 108.8 . . ?
P1' C15' H15D 108.8 . . ?
C17' C16' C15' 120.4(5) . . ?
C17' C16' C19' 124.6(7) . . ?
C19' C16' C15' 115.0(7) . . ?
C16' C17' C18' 120.2(5) . . ?
C16' C17' C20' 123.9(7) . . ?
C18' C17' C20' 115.9(7) . . ?
C17' C18' H18C 108.4 . . ?
C17' C18' H18D 108.4 . . ?
C17' C18' P2' 115.7(4) . . ?
H18C C18' H18D 107.4 . . ?
P2' C18' H18C 108.4 . . ?
P2' C18' H18D 108.4 . . ?
C16' C19' H19D 109.5 . . ?
C16' C19' H19E 109.5 . . ?
C16' C19' H19F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17' C20' H20D 109.5 . . ?
C17' C20' H20E 109.5 . . ?
C17' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
H21C C21' H21D 108.0 . . ?
C22' C21' H21C 109.5 . . ?
C22' C21' H21D 109.5 . . ?
C22' C21' P3' 110.9(3) . . ?
P3' C21' H21C 109.5 . . ?
P3' C21' H21D 109.5 . . ?
C23' C22' C21' 118.9(5) . . ?
C23' C22' C25' 124.6(6) . . ?
C25' C22' C21' 116.5(5) . . ?
C22' C23' C24' 118.9(5) . . ?
C22' C23' C26' 124.4(5) . . ?
C26' C23' C24' 116.7(5) . . ?
C23' C24' H24C 109.6 . . ?
C23' C24' H24D 109.6 . . ?
C23' C24' P4' 110.4(3) . . ?
H24C C24' H24D 108.1 . . ?
P4' C24' H24C 109.6 . . ?
P4' C24' H24D 109.6 . . ?
C22' C25' H25D 109.5 . . ?
C22' C25' H25E 109.5 . . ?
C22' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C23' C26' H26D 109.5 . . ?
C23' C26' H26E 109.5 . . ?
C23' C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
H27C C27' H27D 107.5 . . ?
C28' C27' H27C 108.4 . . ?
C28' C27' H27D 108.4 . . ?
C28' C27' P3' 115.3(3) . . ?
P3' C27' H27C 108.4 . . ?
P3' C27' H27D 108.4 . . ?
C27' C28' C31' 114.6(5) . . ?
C29' C28' C27' 120.2(4) . . ?
C29' C28' C31' 125.2(5) . . ?
C28' C29' C30' 119.9(4) . . ?
C28' C29' C32' 125.4(5) . . ?
C30' C29' C32' 114.8(5) . . ?
C29' C30' H30C 108.4 . . ?
C29' C30' H30D 108.4 . . ?
C29' C30' P4' 115.7(3) . . ?
H30C C30' H30D 107.4 . . ?
P4' C30' H30C 108.4 . . ?
P4' C30' H30D 108.4 . . ?
C28' C31' H31D 109.5 . . ?
C28' C31' H31E 109.5 . . ?
C28' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C29' C32' H32D 109.5 . . ?
C29' C32' H32E 109.5 . . ?
C29' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C1' Mo1' C4' 170.6(2) . . ?
C1' Mo1' P1' 91.61(16) . . ?
C1' Mo1' P3' 98.74(17) . . ?
C2' Mo1' C1' 89.6(2) . . ?
C2' Mo1' C4' 88.7(2) . . ?
C2' Mo1' P1' 176.47(17) . . ?
C2' Mo1' P3' 89.65(16) . . ?
C3' Mo1' C1' 86.7(2) . . ?
C3' Mo1' C2' 86.1(3) . . ?
C3' Mo1' C4' 84.0(2) . . ?
C3' Mo1' P1' 90.7(2) . . ?
C3' Mo1' P3' 173.06(19) . . ?
C4' Mo1' P1' 89.62(18) . . ?
C4' Mo1' P3' 90.48(16) . . ?
P1' Mo1' P3' 93.44(4) . . ?
C5' Mo2' C8' 173.1(3) . . ?
C5' Mo2' P2' 97.2(2) . . ?
C5' Mo2' P4' 94.1(2) . . ?
C6' Mo2' C5' 86.6(3) . . ?
C6' Mo2' C7' 85.9(4) . . ?
C6' Mo2' C8' 87.7(3) . . ?
C6' Mo2' P2' 173.9(2) . . ?
C6' Mo2' P4' 90.3(2) . . ?
C7' Mo2' C5' 86.3(5) . . ?
C7' Mo2' C8' 89.4(4) . . ?
C7' Mo2' P2' 89.6(3) . . ?
C7' Mo2' P4' 176.1(3) . . ?
C8' Mo2' P2' 88.2(2) . . ?
C8' Mo2' P4' 89.9(2) . . ?
P4' Mo2' P2' 94.16(4) . . ?
C9' P1' Mo1' 114.23(19) . . ?
C9' P1' P2' 99.1(2) . . ?
C15' P1' C9' 102.6(2) . . ?
C15' P1' Mo1' 115.1(2) . . ?
C15' P1' P2' 98.8(2) . . ?
P2' P1' Mo1' 123.67(6) . . ?
C12' P2' Mo2' 115.2(2) . . ?
C12' P2' P1' 98.6(2) . . ?
C18' P2' C12' 101.6(3) . . ?
C18' P2' Mo2' 112.50(19) . . ?
C18' P2' P1' 99.5(2) . . ?
P1' P2' Mo2' 125.77(6) . . ?
C21' P3' C27' 103.2(2) . . ?
C21' P3' Mo1' 115.94(16) . . ?
C21' P3' P4' 98.60(17) . . ?
C27' P3' Mo1' 110.63(15) . . ?
C27' P3' P4' 99.68(16) . . ?
P4' P3' Mo1' 125.62(5) . . ?
C24' P4' Mo2' 114.84(17) . . ?
C24' P4' P3' 98.95(16) . . ?
C30' P4' C24' 103.6(2) . . ?
C30' P4' Mo2' 114.23(16) . . ?
C30' P4' P3' 98.64(17) . . ?
P3' P4' Mo2' 123.50(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
C9 C10 C11 C12 -1.7(7) . . . . ?
C9 C10 C11 C14 177.9(5) . . . . ?
C10 C9 P1 C15 -152.5(4) . . . . ?
C10 C9 P1 Mo1 83.8(4) . . . . ?
C10 C9 P1 P2 -50.7(4) . . . . ?
C10 C11 C12 P2 -66.3(6) . . . . ?
C11 C12 P2 C18 157.8(4) . . . . ?
C11 C12 P2 Mo2 -78.0(4) . . . . ?
C11 C12 P2 P1 57.1(4) . . . . ?
C13 C10 C11 C12 178.1(5) . . . . ?
C13 C10 C11 C14 -2.3(9) . . . . ?
C14 C11 C12 P2 114.1(5) . . . . ?
C15 C16 C17 C18 -2.0(9) . . . . ?
C15 C16 C17 C20 179.4(6) . . . . ?
C16 C15 P1 C9 53.5(5) . . . . ?
C16 C15 P1 Mo1 177.5(4) . . . . ?
C16 C15 P1 P2 -47.6(5) . . . . ?
C16 C17 C18 P2 -62.2(7) . . . . ?
C17 C18 P2 C12 -46.9(5) . . . . ?
C17 C18 P2 Mo2 -170.9(4) . . . . ?
C17 C18 P2 P1 54.4(4) . . . . ?
C19 C16 C17 C18 178.4(5) . . . . ?
C19 C16 C17 C20 -0.2(10) . . . . ?
C20 C17 C18 P2 116.6(5) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C21 C22 C23 C26 178.4(5) . . . . ?
C22 C21 P3 C27 -156.1(4) . . . . ?
C22 C21 P3 Mo2 82.5(4) . . . . ?
C22 C21 P3 P4 -54.1(4) . . . . ?
C22 C23 C24 P4 -66.5(5) . . . . ?
C23 C24 P4 C30 155.4(4) . . . . ?
C23 C24 P4 Mo1 -80.0(4) . . . . ?
C23 C24 P4 P3 53.9(4) . . . . ?
C25 C22 C23 C24 -178.7(5) . . . . ?
C25 C22 C23 C26 -0.7(9) . . . . ?
C26 C23 C24 P4 115.4(5) . . . . ?
C27 C28 C29 C30 -2.0(7) . . . . ?
C27 C28 C29 C32 178.8(5) . . . . ?
C28 C27 P3 C21 51.0(4) . . . . ?
C28 C27 P3 Mo2 174.2(3) . . . . ?
C28 C27 P3 P4 -49.9(4) . . . . ?
C28 C29 C30 P4 -60.3(6) . . . . ?
C29 C30 P4 C24 -50.9(4) . . . . ?
C29 C30 P4 Mo1 -175.0(3) . . . . ?
C29 C30 P4 P3 50.3(4) . . . . ?
C31 C28 C29 C30 176.3(5) . . . . ?
C31 C28 C29 C32 -2.9(8) . . . . ?
C32 C29 C30 P4 119.0(4) . . . . ?
P1 C9 C10 C11 66.6(6) . . . . ?
P1 C9 C10 C13 -113.3(5) . . . . ?
P1 C15 C16 C17 61.9(7) . . . . ?
P1 C15 C16 C19 -118.5(5) . . . . ?
P3 C21 C22 C23 66.2(5) . . . . ?
P3 C21 C22 C25 -114.6(5) . . . . ?
P3 C27 C28 C29 62.1(6) . . . . ?
P3 C27 C28 C31 -116.4(4) . . . . ?
C9' C10' C11' C12' 0.2(8) . . . . ?
C9' C10' C11' C14' 179.8(6) . . . . ?
C10' C9' P1' C15' -158.5(5) . . . . ?
C10' C9' P1' Mo1' 76.3(5) . . . . ?
C10' C9' P1' P2' -57.2(5) . . . . ?
C10' C11' C12' P2' -63.8(7) . . . . ?
C11' C12' P2' C18' 150.5(5) . . . . ?
C11' C12' P2' Mo2' -87.6(5) . . . . ?
C11' C12' P2' P1' 48.8(5) . . . . ?
C13' C10' C11' C12' -176.6(6) . . . . ?
C13' C10' C11' C14' 3.0(10) . . . . ?
C14' C11' C12' P2' 116.5(6) . . . . ?
C15' C16' C17' C18' 2.8(9) . . . . ?
C15' C16' C17' C20' -177.1(5) . . . . ?
C16' C15' P1' C9' 47.4(5) . . . . ?
C16' C15' P1' Mo1' 172.1(4) . . . . ?
C16' C15' P1' P2' -54.1(4) . . . . ?
C16' C17' C18' P2' -61.8(7) . . . . ?
C17' C18' P2' C12' -54.6(6) . . . . ?
C17' C18' P2' Mo2' -178.4(4) . . . . ?
C17' C18' P2' P1' 46.3(5) . . . . ?
C19' C16' C17' C18' -176.5(6) . . . . ?
C19' C16' C17' C20' 3.6(10) . . . . ?
C20' C17' C18' P2' 118.1(5) . . . . ?
C21' C22' C23' C24' 1.7(7) . . . . ?
C21' C22' C23' C26' 179.5(5) . . . . ?
C22' C21' P3' C27' 155.6(4) . . . . ?
C22' C21' P3' Mo1' -83.3(4) . . . . ?
C22' C21' P3' P4' 53.5(4) . . . . ?
C22' C23' C24' P4' 65.7(5) . . . . ?
C23' C24' P4' C30' -156.8(4) . . . . ?
C23' C24' P4' Mo2' 78.0(4) . . . . ?
C23' C24' P4' P3' -55.5(4) . . . . ?
C25' C22' C23' C24' -177.8(5) . . . . ?
C25' C22' C23' C26' 0.1(8) . . . . ?
C26' C23' C24' P4' -112.3(5) . . . . ?
C27' C28' C29' C30' 1.2(8) . . . . ?
C27' C28' C29' C32' 179.9(5) . . . . ?
C28' C27' P3' C21' -52.6(4) . . . . ?
C28' C27' P3' Mo1' -177.2(3) . . . . ?
C28' C27' P3' P4' 48.7(4) . . . . ?
C28' C29' C30' P4' 61.5(6) . . . . ?
C29' C30' P4' C24' 49.5(4) . . . . ?
C29' C30' P4' Mo2' 175.2(3) . . . . ?
C29' C30' P4' P3' -51.9(4) . . . . ?
C31' C28' C29' C30' -179.8(5) . . . . ?
C31' C28' C29' C32' -1.2(9) . . . . ?
C32' C29' C30' P4' -117.3(5) . . . . ?
P1' C9' C10' C11' 66.0(6) . . . . ?
P1' C9' C10' C13' -116.9(5) . . . . ?
P1' C15' C16' C17' 61.2(6) . . . . ?
P1' C15' C16' C19' -119.4(5) . . . . ?
P3' C21' C22' C23' -67.8(5) . . . . ?
P3' C21' C22' C25' 111.7(5) . . . . ?
P3' C27' C28' C29' -61.1(6) . . . . ?
P3' C27' C28' C31' 119.8(4) . . . . ?


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
-7 -3 4 0.1296 -7.0874 -3.2651 4.3386 0.0110 0.0456 0.9989
1 10 7 0.0983 1.2757 9.6309 6.8234 0.2333 0.9724 -0.0090
7 4 -4 0.1017 7.1784 3.9418 -3.8605 0.0053 0.0227 -0.9997
-3 -10 -6 0.1171 -2.6514 -10.1564 -5.8902 -0.2283 -0.9518 0.2049
-8 -1 -1 0.1158 -7.7579 -1.1561 -0.7681 -0.4482 0.1077 0.8874
-2 5 -10 0.0493 -2.3760 4.9766 -9.7446 -0.9681 0.2323 -0.0938
8 1 1 0.1240 7.7276 0.9159 1.1854 0.4832 -0.1161 -0.8678
0 -6 10 0.1223 -0.2278 -5.7799 10.2276 0.8824 -0.2116 0.4202
-1 11 0 0.0774 -1.0000 11.0000 0.0000 -0.4105 0.9717 0.0158
-1 -11 1 0.1174 -1.0000 -11.0000 1.0000 0.3683 -0.8860 0.2501
2 1 12 0.1273 2.0000 1.0000 12.0000 0.9107 0.3518 0.1582

_olex2_submission_special_instructions 'No special instructions were received'
