# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc28m3lm
_database_code_depnum_ccdc_archive 'CCDC 2103740'
loop_
_audit_author_name
_audit_author_address
'Joerg Daniels'
;University of Bonn
Germany
;
_audit_update_record             
;
2021-10-20 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;

_audit_creation_date             2021-08-17T11:41:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_common            'C44 H52 N2 O14 P2 W2'
_chemical_formula_moiety         'C44 H52 N2 O14 P2 W2'
_chemical_formula_sum            'C44 H52 N2 O14 P2 W2'
_chemical_formula_weight         1262.51
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.4333(2)
_cell_length_b                   18.8510(3)
_cell_length_c                   11.5017(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.5880(10)
_cell_angle_gamma                90
_cell_volume                     2476.42(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8772
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      33.14
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.108
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.054
-1 0 0 0.054
0 1 0 0.121
0 -1 0 0.121
0 0 1 0.199
0 0 -1 0.199
0 2 1 0.172
0 -2 -1 0.149
0 -2 1 0.182
0 2 -1 0.196


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.2815
_exptl_absorpt_correction_T_max  0.6205
_shelx_estimated_absorpt_T_min   0.253
_shelx_estimated_absorpt_T_max   0.627

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.05623
_diffrn_orient_matrix_ub_12      0.031336
_diffrn_orient_matrix_ub_13      -0.044991
_diffrn_orient_matrix_ub_21      0.065483
_diffrn_orient_matrix_ub_22      0.018222
_diffrn_orient_matrix_ub_23      -0.046445
_diffrn_orient_matrix_ub_31      -0.014687
_diffrn_orient_matrix_ub_32      -0.038731
_diffrn_orient_matrix_ub_33      -0.058252
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_number            17315
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.273
_diffrn_reflns_theta_max         33.217
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.981
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_coverage         0.952
_reflns_number_total             17315
_reflns_number_gt                15780
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17315
_refine_ls_number_parameters     592
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.367(7)
_refine_diff_density_max         1.683
_refine_diff_density_min         -2.063
_refine_diff_density_rms         0.165

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.27294(2) 0.48999(2) 0.71672(2) 0.01458(5) Uani 1 1 d . . . . .
W2 W 0.61457(2) 0.27454(2) 0.46982(2) 0.01401(5) Uani 1 1 d . . . . .
P1 P 0.41842(13) 0.43425(8) 0.59474(13) 0.0128(2) Uani 1 1 d . . . . .
P2 P 0.47837(13) 0.32146(8) 0.61379(13) 0.0126(2) Uani 1 1 d . . . . .
O1 O 0.5541(4) 0.4659(2) 0.6135(4) 0.0163(8) Uani 1 1 d . . . . .
O2 O 0.5357(4) 0.2206(2) 0.7908(4) 0.0202(9) Uani 1 1 d . . . . .
O3 O 0.6075(4) 0.2974(2) 0.9272(4) 0.0235(9) Uani 1 1 d . . . . .
O4 O 0.6844(4) 0.5059(2) 0.7414(4) 0.0193(8) Uani 1 1 d . . . . .
O5 O 0.0792(4) 0.5720(3) 0.8513(4) 0.0280(10) Uani 1 1 d . . . . .
O6 O 0.0755(4) 0.3806(3) 0.6247(5) 0.0290(11) Uani 1 1 d . . . . .
O7 O 0.2078(4) 0.5897(3) 0.5005(4) 0.0250(9) Uani 1 1 d . . . . .
O9 O 0.4593(5) 0.6087(3) 0.7946(5) 0.0292(11) Uani 1 1 d . . . . .
O10 O 0.3526(5) 0.4008(3) 0.9411(4) 0.0257(10) Uani 1 1 d . . . . .
O11 O 0.7661(4) 0.2106(3) 0.2735(4) 0.0286(10) Uani 1 1 d . . . . .
O12 O 0.4402(4) 0.3076(3) 0.2532(4) 0.0261(10) Uani 1 1 d . . . . .
O13 O 0.5007(5) 0.1214(3) 0.4918(5) 0.0314(11) Uani 1 1 d . . . . .
O14 O 0.7979(5) 0.2295(3) 0.6736(5) 0.0364(13) Uani 1 1 d . . . . .
O15 O 0.7702(5) 0.4147(3) 0.4607(5) 0.0343(12) Uani 1 1 d . . . . .
N1 N 0.5377(4) 0.3386(3) 0.7533(4) 0.0149(9) Uani 1 1 d . . . . .
N2 N 0.6060(4) 0.3985(3) 0.7838(4) 0.0164(9) Uani 1 1 d . . . . .
C1 C 0.6116(5) 0.4513(3) 0.7162(5) 0.0170(10) Uani 1 1 d . . . . .
C2 C 0.5611(4) 0.2798(3) 0.8234(5) 0.0161(9) Uani 1 1 d . . . . .
C3 C 0.6292(7) 0.2382(4) 1.0066(6) 0.0266(14) Uani 1 1 d . . . . .
H3A H 0.5619 0.2052 1.0009 0.032 Uiso 1 1 calc R U . . .
H3B H 0.6362 0.2562 1.0875 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7387(7) 0.1988(5) 0.9799(8) 0.0404(19) Uani 1 1 d . . . . .
H4A H 0.8044 0.2322 0.9788 0.061 Uiso 1 1 calc R U . . .
H4B H 0.7283 0.1759 0.9037 0.061 Uiso 1 1 calc R U . . .
H4C H 0.7549 0.1627 1.0398 0.061 Uiso 1 1 calc R U . . .
C5 C 0.7667(6) 0.4954(4) 0.8395(6) 0.0253(12) Uani 1 1 d . . . . .
H5A H 0.7247 0.4759 0.9058 0.03 Uiso 1 1 calc R U . . .
H5B H 0.8006 0.5417 0.8637 0.03 Uiso 1 1 calc R U . . .
C6 C 0.8639(7) 0.4455(5) 0.8098(8) 0.0378(18) Uani 1 1 d . . . . .
H6A H 0.8328 0.3972 0.8017 0.057 Uiso 1 1 calc R U . . .
H6B H 0.9254 0.4466 0.8719 0.057 Uiso 1 1 calc R U . . .
H6C H 0.8967 0.4603 0.7363 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3416(4) 0.2752(3) 0.6356(5) 0.0146(9) Uani 1 1 d . . . . .
C8 C 0.2891(5) 0.2429(3) 0.5384(5) 0.0172(10) Uani 1 1 d . . . . .
H8 H 0.3234 0.248 0.4652 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1881(5) 0.2036(3) 0.5458(5) 0.0159(10) Uani 1 1 d . . . . .
C10 C 0.1377(5) 0.1987(3) 0.6545(5) 0.0183(11) Uani 1 1 d . . . . .
H10 H 0.0668 0.173 0.6604 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1880(5) 0.2302(3) 0.7535(5) 0.0151(10) Uani 1 1 d . . . . .
C12 C 0.2904(5) 0.2694(3) 0.7426(5) 0.0152(9) Uani 1 1 d . . . . .
H12 H 0.3255 0.2924 0.8089 0.018 Uiso 1 1 calc R U . . .
C13 C 0.1293(5) 0.1667(3) 0.4391(6) 0.0192(11) Uani 1 1 d . . . . .
C14 C 0.1995(6) 0.1753(4) 0.3304(6) 0.0226(12) Uani 1 1 d . . . . .
H14A H 0.2099 0.2259 0.3141 0.034 Uiso 1 1 calc R U . . .
H14B H 0.1575 0.1527 0.2642 0.034 Uiso 1 1 calc R U . . .
H14C H 0.2763 0.1528 0.3431 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1192(7) 0.0862(4) 0.4653(6) 0.0325(16) Uani 1 1 d . . . . .
H15A H 0.1974 0.0666 0.4832 0.049 Uiso 1 1 calc R U . . .
H15B H 0.0837 0.0619 0.3972 0.049 Uiso 1 1 calc R U . . .
H15C H 0.0702 0.0792 0.5321 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0068(6) 0.1985(4) 0.4160(6) 0.0299(14) Uani 1 1 d . . . . .
H16A H -0.0355 0.1983 0.4882 0.045 Uiso 1 1 calc R U . . .
H16B H -0.0363 0.1701 0.357 0.045 Uiso 1 1 calc R U . . .
H16C H 0.0141 0.2473 0.388 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1317(5) 0.2242(3) 0.8726(6) 0.0209(11) Uani 1 1 d . . . . .
C18 C 0.0504(6) 0.1595(4) 0.8776(6) 0.0280(14) Uani 1 1 d . . . . .
H18A H -0.0147 0.165 0.8199 0.042 Uiso 1 1 calc R U . . .
H18B H 0.0197 0.1558 0.9555 0.042 Uiso 1 1 calc R U . . .
H18C H 0.0945 0.1164 0.8605 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2262(7) 0.2175(4) 0.9709(6) 0.0288(14) Uani 1 1 d . . . . .
H19A H 0.2793 0.1785 0.9535 0.043 Uiso 1 1 calc R U . . .
H19B H 0.1891 0.208 1.0444 0.043 Uiso 1 1 calc R U . . .
H19C H 0.2707 0.2619 0.9775 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0587(6) 0.2920(4) 0.8903(7) 0.0287(14) Uani 1 1 d . . . . .
H20A H 0.1108 0.3333 0.8947 0.043 Uiso 1 1 calc R U . . .
H20B H 0.0173 0.288 0.9628 0.043 Uiso 1 1 calc R U . . .
H20C H 0.0018 0.2977 0.8248 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3975(5) 0.4472(3) 0.4407(5) 0.0153(10) Uani 1 1 d . . . . .
C22 C 0.2841(5) 0.4377(3) 0.3912(5) 0.0163(10) Uani 1 1 d . . . . .
H22 H 0.2242 0.4196 0.4375 0.02 Uiso 1 1 calc R U . . .
C23 C 0.2584(5) 0.4548(3) 0.2749(5) 0.0177(11) Uani 1 1 d . . . . .
C24 C 0.3502(5) 0.4799(3) 0.2100(5) 0.0190(11) Uani 1 1 d . . . . .
H24 H 0.3343 0.492 0.1307 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4647(5) 0.4879(3) 0.2570(5) 0.0165(9) Uani 1 1 d . . . . .
C26 C 0.4861(6) 0.4725(3) 0.3731(5) 0.0178(11) Uani 1 1 d . . . . .
H26 H 0.5624 0.4793 0.4074 0.021 Uiso 1 1 calc R U . . .
C27 C 0.1324(5) 0.4454(4) 0.2251(5) 0.0203(11) Uani 1 1 d . . . . .
C28 C 0.0474(6) 0.4841(5) 0.3025(7) 0.0355(17) Uani 1 1 d . . . . .
H28A H 0.0794 0.5308 0.3238 0.053 Uiso 1 1 calc R U . . .
H28B H 0.0366 0.4562 0.3731 0.053 Uiso 1 1 calc R U . . .
H28C H -0.0282 0.49 0.26 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1038(7) 0.3666(5) 0.2211(9) 0.045(2) Uani 1 1 d . . . . .
H29A H 0.0245 0.3598 0.1872 0.068 Uiso 1 1 calc R U . . .
H29B H 0.1087 0.3472 0.3002 0.068 Uiso 1 1 calc R U . . .
H29C H 0.16 0.342 0.1733 0.068 Uiso 1 1 calc R U . . .
C30 C 0.1155(6) 0.4766(5) 0.1032(6) 0.0334(17) Uani 1 1 d . . . . .
H30A H 0.1612 0.4492 0.0489 0.05 Uiso 1 1 calc R U . . .
H30B H 0.1419 0.5261 0.1039 0.05 Uiso 1 1 calc R U . . .
H30C H 0.0324 0.4746 0.0785 0.05 Uiso 1 1 calc R U . . .
C31 C 0.5658(6) 0.5124(3) 0.1826(5) 0.0204(11) Uani 1 1 d . . . . .
C32 C 0.6355(7) 0.4447(4) 0.1510(7) 0.0305(15) Uani 1 1 d . . . . .
H32A H 0.5843 0.4125 0.1053 0.046 Uiso 1 1 calc R U . . .
H32B H 0.6638 0.4208 0.2226 0.046 Uiso 1 1 calc R U . . .
H32C H 0.7024 0.4581 0.1053 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5221(6) 0.5485(4) 0.0704(6) 0.0253(13) Uani 1 1 d . . . . .
H33A H 0.4742 0.5151 0.0235 0.038 Uiso 1 1 calc R U . . .
H33B H 0.5892 0.5636 0.0264 0.038 Uiso 1 1 calc R U . . .
H33C H 0.4749 0.59 0.089 0.038 Uiso 1 1 calc R U . . .
C34 C 0.6486(7) 0.5629(4) 0.2499(6) 0.0310(15) Uani 1 1 d . . . . .
H34A H 0.709 0.5796 0.1987 0.046 Uiso 1 1 calc R U . . .
H34B H 0.6856 0.5379 0.3166 0.046 Uiso 1 1 calc R U . . .
H34C H 0.6041 0.6035 0.2776 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1514(6) 0.5418(3) 0.8045(6) 0.0205(11) Uani 1 1 d . . . . .
C36 C 0.1489(5) 0.4179(3) 0.6608(6) 0.0211(11) Uani 1 1 d . . . . .
C37 C 0.3935(5) 0.5654(3) 0.7683(5) 0.0192(11) Uani 1 1 d . . . . .
C38 C 0.3243(5) 0.4317(3) 0.8590(5) 0.0187(11) Uani 1 1 d . . . . .
C39 C 0.2300(5) 0.5536(3) 0.5772(5) 0.0178(10) Uani 1 1 d . . . . .
C40 C 0.7151(5) 0.2338(3) 0.3480(5) 0.0186(11) Uani 1 1 d . . . . .
C41 C 0.5003(5) 0.2988(3) 0.3332(6) 0.0191(11) Uani 1 1 d . . . . .
C42 C 0.5381(5) 0.1770(3) 0.4845(6) 0.0196(11) Uani 1 1 d . . . . .
C43 C 0.7299(5) 0.2456(4) 0.6012(6) 0.0218(12) Uani 1 1 d . . . . .
C44 C 0.7092(5) 0.3658(3) 0.4634(6) 0.0206(11) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C35 2.008(6) . ?
W1 C38 2.035(6) . ?
W1 C39 2.045(6) . ?
W1 C36 2.047(7) . ?
W1 C37 2.049(6) . ?
W1 P1 2.4596(15) . ?
W2 C40 2.004(6) . ?
W2 C43 2.035(7) . ?
W2 C44 2.036(6) . ?
W2 C42 2.046(6) . ?
W2 C41 2.049(6) . ?
W2 P2 2.4865(15) . ?
P1 O1 1.667(4) . ?
P1 C21 1.794(6) . ?
P1 P2 2.2416(19) . ?
P2 N1 1.744(5) . ?
P2 C7 1.817(5) . ?
O1 C1 1.354(7) . ?
O2 C2 1.209(7) . ?
O3 C2 1.327(7) . ?
O3 C3 1.457(7) . ?
O4 C1 1.347(7) . ?
O4 C5 1.449(7) . ?
O5 C35 1.156(7) . ?
O6 C36 1.157(8) . ?
O7 C39 1.133(7) . ?
O9 C37 1.141(8) . ?
O10 C38 1.144(8) . ?
O11 C40 1.145(7) . ?
O12 C41 1.136(8) . ?
O13 C42 1.137(8) . ?
O14 C43 1.153(8) . ?
O15 C44 1.157(8) . ?
N1 C2 1.388(7) . ?
N1 N2 1.408(7) . ?
N2 C1 1.267(7) . ?
C3 C4 1.498(10) . ?
C5 C6 1.507(11) . ?
C7 C8 1.387(8) . ?
C7 C12 1.391(7) . ?
C8 C9 1.378(7) . ?
C9 C10 1.403(8) . ?
C9 C13 1.538(8) . ?
C10 C11 1.386(8) . ?
C11 C12 1.395(7) . ?
C11 C17 1.544(8) . ?
C13 C14 1.525(9) . ?
C13 C16 1.535(9) . ?
C13 C15 1.553(10) . ?
C17 C19 1.534(10) . ?
C17 C18 1.536(9) . ?
C17 C20 1.545(9) . ?
C21 C26 1.389(8) . ?
C21 C22 1.404(8) . ?
C22 C23 1.394(8) . ?
C23 C24 1.398(8) . ?
C23 C27 1.536(9) . ?
C24 C25 1.402(8) . ?
C25 C26 1.378(8) . ?
C25 C31 1.540(8) . ?
C27 C29 1.522(11) . ?
C27 C30 1.524(9) . ?
C27 C28 1.532(10) . ?
C31 C33 1.523(9) . ?
C31 C34 1.528(9) . ?
C31 C32 1.557(9) . ?

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
C35 W1 C38 92.3(3) . . ?
C35 W1 C39 87.8(2) . . ?
C38 W1 C39 176.1(2) . . ?
C35 W1 C36 89.7(3) . . ?
C38 W1 C36 93.7(3) . . ?
C39 W1 C36 90.2(2) . . ?
C35 W1 C37 89.4(2) . . ?
C38 W1 C37 88.7(2) . . ?
C39 W1 C37 87.4(2) . . ?
C36 W1 C37 177.5(3) . . ?
C35 W1 P1 174.78(19) . . ?
C38 W1 P1 92.86(17) . . ?
C39 W1 P1 86.98(16) . . ?
C36 W1 P1 90.80(17) . . ?
C37 W1 P1 89.89(17) . . ?
C40 W2 C43 92.5(2) . . ?
C40 W2 C44 88.6(3) . . ?
C43 W2 C44 85.8(3) . . ?
C40 W2 C42 88.5(3) . . ?
C43 W2 C42 87.9(3) . . ?
C44 W2 C42 172.9(3) . . ?
C40 W2 C41 85.1(2) . . ?
C43 W2 C41 177.0(3) . . ?
C44 W2 C41 96.0(3) . . ?
C42 W2 C41 90.2(3) . . ?
C40 W2 P2 176.17(18) . . ?
C43 W2 P2 90.30(18) . . ?
C44 W2 P2 94.20(18) . . ?
C42 W2 P2 88.96(17) . . ?
C41 W2 P2 91.96(17) . . ?
O1 P1 C21 99.3(2) . . ?
O1 P1 P2 92.77(16) . . ?
C21 P1 P2 104.58(19) . . ?
O1 P1 W1 114.98(16) . . ?
C21 P1 W1 116.24(19) . . ?
P2 P1 W1 124.13(7) . . ?
N1 P2 C7 105.2(2) . . ?
N1 P2 P1 91.08(17) . . ?
C7 P2 P1 102.0(2) . . ?
N1 P2 W2 116.70(18) . . ?
C7 P2 W2 119.3(2) . . ?
P1 P2 W2 118.05(7) . . ?
C1 O1 P1 116.9(4) . . ?
C2 O3 C3 115.0(5) . . ?
C1 O4 C5 115.9(5) . . ?
C2 N1 N2 113.9(5) . . ?
C2 N1 P2 116.3(4) . . ?
N2 N1 P2 124.5(4) . . ?
C1 N2 N1 121.4(5) . . ?
N2 C1 O4 121.1(5) . . ?
N2 C1 O1 131.2(5) . . ?
O4 C1 O1 107.7(5) . . ?
O2 C2 O3 126.2(5) . . ?
O2 C2 N1 121.3(5) . . ?
O3 C2 N1 112.5(5) . . ?
O3 C3 C4 111.8(6) . . ?
O4 C5 C6 111.6(6) . . ?
C8 C7 C12 119.6(5) . . ?
C8 C7 P2 116.3(4) . . ?
C12 C7 P2 124.0(4) . . ?
C9 C8 C7 121.4(5) . . ?
C8 C9 C10 118.0(5) . . ?
C8 C9 C13 122.1(5) . . ?
C10 C9 C13 119.9(5) . . ?
C11 C10 C9 122.2(5) . . ?
C10 C11 C12 118.2(5) . . ?
C10 C11 C17 121.6(5) . . ?
C12 C11 C17 120.2(5) . . ?
C7 C12 C11 120.7(5) . . ?
C14 C13 C16 109.1(6) . . ?
C14 C13 C9 112.2(5) . . ?
C16 C13 C9 108.9(5) . . ?
C14 C13 C15 108.0(5) . . ?
C16 C13 C15 109.9(6) . . ?
C9 C13 C15 108.7(5) . . ?
C19 C17 C18 108.3(6) . . ?
C19 C17 C11 110.6(5) . . ?
C18 C17 C11 111.6(5) . . ?
C19 C17 C20 109.7(6) . . ?
C18 C17 C20 108.7(5) . . ?
C11 C17 C20 107.8(5) . . ?
C26 C21 C22 120.0(5) . . ?
C26 C21 P1 122.1(5) . . ?
C22 C21 P1 117.6(4) . . ?
C23 C22 C21 120.7(5) . . ?
C22 C23 C24 117.3(6) . . ?
C22 C23 C27 119.1(5) . . ?
C24 C23 C27 123.6(5) . . ?
C23 C24 C25 122.8(5) . . ?
C26 C25 C24 118.2(5) . . ?
C26 C25 C31 119.8(5) . . ?
C24 C25 C31 122.0(5) . . ?
C25 C26 C21 120.9(6) . . ?
C29 C27 C30 109.3(6) . . ?
C29 C27 C28 110.0(7) . . ?
C30 C27 C28 107.0(6) . . ?
C29 C27 C23 108.6(5) . . ?
C30 C27 C23 112.1(5) . . ?
C28 C27 C23 109.7(5) . . ?
C33 C31 C34 108.8(5) . . ?
C33 C31 C25 112.3(5) . . ?
C34 C31 C25 111.6(5) . . ?
C33 C31 C32 108.7(6) . . ?
C34 C31 C32 108.5(6) . . ?
C25 C31 C32 106.8(5) . . ?
O5 C35 W1 177.6(6) . . ?
O6 C36 W1 175.6(6) . . ?
O9 C37 W1 178.0(6) . . ?
O10 C38 W1 177.7(5) . . ?
O7 C39 W1 178.7(6) . . ?
O11 C40 W2 175.5(5) . . ?
O12 C41 W2 174.5(5) . . ?
O13 C42 W2 176.7(5) . . ?
O14 C43 W2 178.1(6) . . ?
O15 C44 W2 175.0(6) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_5863f
_database_code_depnum_ccdc_archive 'CCDC 2000998'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        AS-370
_chemical_formula_moiety         'C44 H48 O14 P2 W2'
_chemical_formula_sum            'C44 H48 O14 P2 W2'
_chemical_formula_weight         1230.46
_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      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                   9.838(3)
_cell_length_b                   12.198(4)
_cell_length_c                   21.758(7)
_cell_angle_alpha                89.481(9)
_cell_angle_beta                 80.738(9)
_cell_angle_gamma                67.861(9)
_cell_volume                     2383.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7173
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.371
_exptl_absorpt_coefficient_mu    4.952
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3084
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1590 before and 0.1067 after correction. The Ratio of minimum to maximum transmission is 0.4134. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1955
_diffrn_reflns_av_unetI/netI     0.1193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68592
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.268
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5767
_reflns_number_total             8620
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         3.890
_refine_diff_density_min         -2.122
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8620
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.102
_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)+70.8996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C4) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3. Others
 Sof(W2S)=Sof(W1S)=1-FVAR(1)
 Sof(W1)=Sof(W2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C12(H12), C27(H27), C29(H29), C31(H31)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.64046(7) 0.85794(6) 0.85419(3) 0.0302(2) Uani 0.950(2) 1 d . . P A 1
W2 W 0.60427(7) 0.89551(6) 0.61332(3) 0.0269(2) Uani 0.950(2) 1 d . . P A 1
P1 P 0.5014(4) 0.7806(4) 0.79320(19) 0.0266(9) Uani 1 1 d . . . . .
P2 P 0.4879(4) 0.7873(4) 0.68869(19) 0.0258(9) Uani 1 1 d . . . . .
O1 O 0.1969(13) 1.0172(12) 0.8690(6) 0.045(3) Uani 1 1 d . . . B 1
O2 O 0.0779(13) 0.8970(11) 0.8543(6) 0.053(4) Uani 1 1 d . . . B 1
O3 O 0.1717(11) 0.8909(10) 0.6442(5) 0.033(3) Uani 1 1 d . . . B 1
O4 O 0.0670(14) 1.0255(11) 0.7259(6) 0.049(3) Uani 1 1 d . . . B 1
O5 O 0.7887(16) 0.9570(15) 0.9475(6) 0.068(4) Uani 1 1 d . . . . .
O6 O 0.4307(15) 1.1205(12) 0.8401(6) 0.055(4) Uani 1 1 d . U . A 1
O7 O 0.8989(13) 0.8520(11) 0.7443(6) 0.046(3) Uani 1 1 d . . . . .
O8 O 0.8609(15) 0.5995(12) 0.8725(6) 0.048(3) Uani 1 1 d . . . . .
O9 O 0.4143(16) 0.8323(14) 0.9716(6) 0.067(4) Uani 1 1 d . . . A 1
O10 O 0.7581(17) 1.0172(15) 0.5114(6) 0.068(4) Uani 1 1 d . . . . .
O11 O 0.5604(15) 0.7591(11) 0.4982(6) 0.050(3) Uani 1 1 d . . . . .
O12 O 0.9259(14) 0.6997(11) 0.6197(6) 0.047(3) Uani 1 1 d . . . . .
O13 O 0.6402(14) 1.0740(11) 0.7103(6) 0.049(3) Uani 1 1 d . . . . .
O14 O 0.2909(13) 1.0996(11) 0.6085(6) 0.045(3) Uani 1 1 d . . . A 1
C1 C 0.3055(17) 0.8709(13) 0.7886(8) 0.031(4) Uani 1 1 d . . . B 1
C2 C 0.2997(17) 0.8694(13) 0.7270(7) 0.031(4) Uani 1 1 d . . . B 1
C3 C 0.1783(18) 0.9299(15) 0.8417(8) 0.035(4) Uani 1 1 d . . . B 1
C4 C 0.086(2) 1.0721(18) 0.9233(9) 0.054(5) Uani 1 1 d . U . B 1
H4A H -0.0137 1.0907 0.9130 0.081 Uiso 1 1 calc R U . B 1
H4B H 0.0949 1.1452 0.9365 0.081 Uiso 1 1 calc R U . B 1
H4C H 0.1007 1.0175 0.9572 0.081 Uiso 1 1 calc R U . B 1
C5 C 0.1638(17) 0.9377(13) 0.7008(8) 0.028(3) Uani 1 1 d . . . B 1
C6 C 0.0459(17) 0.9516(17) 0.6143(8) 0.042(5) Uani 1 1 d . . . B 1
H6A H 0.0590 0.9107 0.5740 0.063 Uiso 1 1 calc R U . B 1
H6B H 0.0379 1.0333 0.6079 0.063 Uiso 1 1 calc R U . B 1
H6C H -0.0451 0.9524 0.6408 0.063 Uiso 1 1 calc R U . B 1
C7 C 0.4999(16) 0.6399(14) 0.8181(7) 0.029(3) Uani 1 1 d . . . . .
C8 C 0.6232(17) 0.5373(13) 0.8013(7) 0.029(3) Uani 1 1 d . . . . .
H8 H 0.7059 0.5400 0.7729 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6293(17) 0.4290(15) 0.8252(8) 0.033(4) Uani 1 1 d . . . . .
C10 C 0.5084(17) 0.4291(16) 0.8680(8) 0.035(4) Uani 1 1 d . . . . .
H10 H 0.5122 0.3565 0.8854 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3794(18) 0.5329(15) 0.8869(7) 0.033(4) Uani 1 1 d . . . . .
C12 C 0.3778(17) 0.6369(15) 0.8613(7) 0.032(4) Uani 1 1 d . . . . .
H12 H 0.2931 0.7081 0.8730 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7659(17) 0.3139(15) 0.8047(7) 0.032(4) Uani 1 1 d . . . . .
C14 C 0.790(2) 0.2990(17) 0.7324(8) 0.049(5) Uani 1 1 d . . . . .
H14A H 0.7033 0.2900 0.7197 0.074 Uiso 1 1 calc R U . . .
H14B H 0.8793 0.2285 0.7177 0.074 Uiso 1 1 calc R U . . .
H14C H 0.8022 0.3691 0.7141 0.074 Uiso 1 1 calc R U . . .
C15 C 0.7474(19) 0.2073(16) 0.8328(8) 0.039(4) Uani 1 1 d . . . . .
H15A H 0.7357 0.2159 0.8783 0.058 Uiso 1 1 calc R U . . .
H15B H 0.8355 0.1364 0.8172 0.058 Uiso 1 1 calc R U . . .
H15C H 0.6589 0.1995 0.8215 0.058 Uiso 1 1 calc R U . . .
C16 C 0.9067(18) 0.3275(16) 0.8246(9) 0.045(5) Uani 1 1 d . . . . .
H16A H 0.9130 0.4020 0.8102 0.068 Uiso 1 1 calc R U . . .
H16B H 0.9969 0.2609 0.8058 0.068 Uiso 1 1 calc R U . . .
H16C H 0.8973 0.3279 0.8701 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2522(18) 0.5274(15) 0.9356(7) 0.033(4) Uani 1 1 d . . . . .
C18 C 0.199(2) 0.4310(19) 0.9164(10) 0.060(6) Uani 1 1 d . . . . .
H18A H 0.1673 0.4473 0.8757 0.090 Uiso 1 1 calc R U . . .
H18B H 0.1150 0.4312 0.9476 0.090 Uiso 1 1 calc R U . . .
H18C H 0.2807 0.3533 0.9138 0.090 Uiso 1 1 calc R U . . .
C19 C 0.310(2) 0.496(2) 0.9980(9) 0.074(7) Uani 1 1 d . . . . .
H19A H 0.2307 0.4893 1.0295 0.112 Uiso 1 1 calc R U . . .
H19B H 0.3392 0.5592 1.0118 0.112 Uiso 1 1 calc R U . . .
H19C H 0.3960 0.4211 0.9923 0.112 Uiso 1 1 calc R U . . .
C20 C 0.122(2) 0.6480(19) 0.9470(9) 0.058(6) Uani 1 1 d . . . . .
H20A H 0.1474 0.7010 0.9724 0.087 Uiso 1 1 calc R U . . .
H20B H 0.0330 0.6375 0.9690 0.087 Uiso 1 1 calc R U . . .
H20C H 0.1025 0.6824 0.9070 0.087 Uiso 1 1 calc R U . . .
C21 C 0.738(2) 0.9191(17) 0.9142(8) 0.043(4) Uani 1 1 d . . . . .
C22 C 0.5059(17) 1.0277(14) 0.8425(7) 0.028(3) Uani 1 1 d . U . A 1
C23 C 0.8006(19) 0.8577(15) 0.7839(8) 0.035(4) Uani 1 1 d . U . . .
C24 C 0.775(2) 0.6926(17) 0.8663(8) 0.035(4) Uani 1 1 d . . . . .
C25 C 0.495(2) 0.8447(17) 0.9286(10) 0.051(5) Uani 1 1 d . . . A 1
C26 C 0.4932(16) 0.6439(13) 0.6651(7) 0.024(3) Uani 1 1 d . . . . .
C27 C 0.6165(16) 0.5706(13) 0.6216(7) 0.028(3) Uani 1 1 d . . . . .
H27 H 0.6947 0.5965 0.6064 0.034 Uiso 1 1 calc R U . . .
C28 C 0.6240(17) 0.4597(13) 0.6007(8) 0.033(4) Uani 1 1 d . . . . .
C29 C 0.5085(17) 0.4259(14) 0.6254(8) 0.032(4) Uani 1 1 d . . . . .
H29 H 0.5136 0.3500 0.6125 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3845(16) 0.4962(16) 0.6682(7) 0.033(4) Uani 1 1 d . . . . .
C31 C 0.3784(17) 0.6058(14) 0.6872(7) 0.028(4) Uani 1 1 d . . . . .
H31 H 0.2947 0.6559 0.7159 0.034 Uiso 1 1 calc R U . . .
C32 C 0.7538(17) 0.3824(14) 0.5518(8) 0.034(4) Uani 1 1 d . . . . .
C33 C 0.699(2) 0.3906(19) 0.4885(8) 0.053(5) Uani 1 1 d . . . . .
H33A H 0.6464 0.3366 0.4867 0.079 Uiso 1 1 calc R U . . .
H33B H 0.7840 0.3684 0.4544 0.079 Uiso 1 1 calc R U . . .
H33C H 0.6304 0.4720 0.4843 0.079 Uiso 1 1 calc R U . . .
C34 C 0.812(3) 0.254(2) 0.5682(11) 0.086(8) Uani 1 1 d . . . . .
H34A H 0.8444 0.2477 0.6089 0.129 Uiso 1 1 calc R U . . .
H34B H 0.8966 0.2072 0.5363 0.129 Uiso 1 1 calc R U . . .
H34C H 0.7329 0.2228 0.5701 0.129 Uiso 1 1 calc R U . . .
C35 C 0.881(2) 0.424(2) 0.5416(11) 0.066(6) Uani 1 1 d . U . . .
H35A H 0.8429 0.5087 0.5330 0.100 Uiso 1 1 calc R U . . .
H35B H 0.9546 0.3787 0.5060 0.100 Uiso 1 1 calc R U . . .
H35C H 0.9268 0.4132 0.5790 0.100 Uiso 1 1 calc R U . . .
C36 C 0.2633(18) 0.4467(15) 0.6943(8) 0.035(4) Uani 1 1 d . . . . .
C37 C 0.200(2) 0.4148(18) 0.6413(9) 0.049(5) Uani 1 1 d . . . . .
H37A H 0.2674 0.4081 0.6019 0.073 Uiso 1 1 calc R U . . .
H37B H 0.1024 0.4768 0.6393 0.073 Uiso 1 1 calc R U . . .
H37C H 0.1888 0.3390 0.6485 0.073 Uiso 1 1 calc R U . . .
C38 C 0.3358(19) 0.3378(15) 0.7298(9) 0.043(4) Uani 1 1 d . . . . .
H38A H 0.4236 0.2816 0.7028 0.064 Uiso 1 1 calc R U . . .
H38B H 0.2645 0.3001 0.7430 0.064 Uiso 1 1 calc R U . . .
H38C H 0.3660 0.3616 0.7667 0.064 Uiso 1 1 calc R U . . .
C39 C 0.1371(19) 0.5408(16) 0.7382(9) 0.044(4) Uani 1 1 d . . . . .
H39A H 0.0592 0.5107 0.7533 0.066 Uiso 1 1 calc R U . . .
H39B H 0.0952 0.6127 0.7158 0.066 Uiso 1 1 calc R U . . .
H39C H 0.1760 0.5596 0.7738 0.066 Uiso 1 1 calc R U . . .
C40 C 0.701(2) 0.9706(19) 0.5506(10) 0.053(6) Uani 1 1 d . . . . .
C41 C 0.5741(19) 0.8050(16) 0.5413(10) 0.043(5) Uani 1 1 d . . . . .
C42 C 0.808(2) 0.7702(15) 0.6186(7) 0.037(4) Uani 1 1 d . . . . .
C43 C 0.6268(17) 1.0053(16) 0.6789(8) 0.037(4) Uani 1 1 d . . . . .
C44 C 0.400(2) 1.0236(15) 0.6098(8) 0.040(4) Uani 1 1 d . . . A 1
W2S W 0.340(2) 0.9518(17) 0.6399(9) 0.057(6) Uani 0.050(2) 1 d . . P A 2
W1S W 0.315(3) 0.9529(19) 0.8799(9) 0.068(7) Uani 0.050(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 P1 2.470(4) . ?
W1 C21 2.037(19) . ?
W1 C22 2.034(16) . ?
W1 C23 2.010(17) . ?
W1 C24 2.00(2) . ?
W1 C25 2.03(2) . ?
W2 P2 2.498(4) . ?
W2 C40 1.95(2) . ?
W2 C41 2.05(2) . ?
W2 C42 2.03(2) . ?
W2 C43 2.059(19) . ?
W2 C44 2.042(18) . ?
P1 P2 2.298(6) . ?
P1 C1 1.844(16) . ?
P1 C7 1.800(16) . ?
P1 W1S 2.717(17) . ?
P2 C2 1.802(16) . ?
P2 C26 1.807(15) . ?
P2 W2S 2.351(18) . ?
O1 C3 1.31(2) . ?
O1 C4 1.44(2) . ?
O2 C3 1.192(19) . ?
O3 C5 1.340(18) . ?
O3 C6 1.436(18) . ?
O4 C5 1.195(18) . ?
O5 C21 1.13(2) . ?
O6 C22 1.101(18) . ?
O7 C23 1.168(19) . ?
O8 C24 1.15(2) . ?
O9 C25 1.17(2) . ?
O10 C40 1.20(2) . ?
O11 C41 1.15(2) . ?
O12 C42 1.16(2) . ?
O13 C43 1.14(2) . ?
O14 C44 1.127(19) . ?
C1 C2 1.35(2) . ?
C1 C3 1.51(2) . ?
C2 C5 1.49(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.38(2) . ?
C7 C12 1.41(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(2) . ?
C9 C10 1.39(2) . ?
C9 C13 1.54(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.42(2) . ?
C11 C12 1.38(2) . ?
C11 C17 1.53(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.56(2) . ?
C13 C15 1.49(2) . ?
C13 C16 1.58(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.54(2) . ?
C17 C19 1.54(3) . ?
C17 C20 1.53(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 C27 1.41(2) . ?
C26 C31 1.39(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.40(2) . ?
C28 C29 1.38(2) . ?
C28 C32 1.53(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.40(2) . ?
C30 C31 1.38(2) . ?
C30 C36 1.56(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.55(2) . ?
C32 C34 1.52(3) . ?
C32 C35 1.50(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.51(2) . ?
C36 C38 1.52(2) . ?
C36 C39 1.53(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 W1 P1 172.8(5) . . ?
C22 W1 P1 91.0(4) . . ?
C22 W1 C21 89.7(7) . . ?
C23 W1 P1 97.7(5) . . ?
C23 W1 C21 89.4(7) . . ?
C23 W1 C22 93.4(6) . . ?
C23 W1 C25 174.3(7) . . ?
C24 W1 P1 90.1(4) . . ?
C24 W1 C21 89.3(7) . . ?
C24 W1 C22 178.9(6) . . ?
C24 W1 C23 86.3(7) . . ?
C24 W1 C25 88.3(7) . . ?
C25 W1 P1 84.4(5) . . ?
C25 W1 C21 88.4(7) . . ?
C25 W1 C22 92.0(7) . . ?
C40 W2 P2 176.2(6) . . ?
C40 W2 C41 87.5(7) . . ?
C40 W2 C42 88.8(7) . . ?
C40 W2 C43 87.0(7) . . ?
C40 W2 C44 91.4(7) . . ?
C41 W2 P2 89.3(5) . . ?
C41 W2 C43 172.7(7) . . ?
C42 W2 P2 89.3(5) . . ?
C42 W2 C41 93.2(7) . . ?
C42 W2 C43 91.5(6) . . ?
C42 W2 C44 178.7(7) . . ?
C43 W2 P2 96.3(5) . . ?
C44 W2 P2 90.6(4) . . ?
C44 W2 C41 88.1(8) . . ?
C44 W2 C43 87.2(7) . . ?
P2 P1 W1 130.4(2) . . ?
P2 P1 W1S 123.5(6) . . ?
C1 P1 W1 119.9(5) . . ?
C1 P1 P2 74.3(5) . . ?
C7 P1 W1 112.7(5) . . ?
C7 P1 P2 107.6(5) . . ?
C7 P1 C1 104.6(7) . . ?
C7 P1 W1S 108.8(7) . . ?
P1 P2 W2 124.39(19) . . ?
P1 P2 W2S 125.5(5) . . ?
C2 P2 W2 116.6(6) . . ?
C2 P2 P1 75.5(5) . . ?
C2 P2 C26 105.9(7) . . ?
C26 P2 W2 119.6(5) . . ?
C26 P2 P1 105.8(5) . . ?
C26 P2 W2S 117.0(6) . . ?
C3 O1 C4 114.0(14) . . ?
C5 O3 C6 114.6(12) . . ?
C2 C1 P1 104.4(11) . . ?
C2 C1 C3 127.5(15) . . ?
C3 C1 P1 128.1(13) . . ?
C1 C2 P2 105.7(12) . . ?
C1 C2 C5 123.3(14) . . ?
C5 C2 P2 130.5(12) . . ?
O1 C3 C1 110.7(13) . . ?
O2 C3 O1 127.7(16) . . ?
O2 C3 C1 121.6(15) . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C2 110.2(12) . . ?
O4 C5 O3 126.0(15) . . ?
O4 C5 C2 123.6(15) . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
O3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 120.6(12) . . ?
C8 C7 C12 119.6(15) . . ?
C12 C7 P1 119.3(12) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(15) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C13 121.0(14) . . ?
C10 C9 C8 117.7(15) . . ?
C10 C9 C13 121.3(15) . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.8(16) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C17 120.1(15) . . ?
C12 C11 C10 117.3(15) . . ?
C12 C11 C17 122.6(15) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(15) . . ?
C11 C12 H12 119.4 . . ?
C9 C13 C14 107.5(13) . . ?
C9 C13 C16 108.5(13) . . ?
C14 C13 C16 109.1(14) . . ?
C15 C13 C9 112.7(13) . . ?
C15 C13 C14 109.8(15) . . ?
C15 C13 C16 109.1(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C18 111.0(14) . . ?
C11 C17 C19 108.3(14) . . ?
C11 C17 C20 111.3(13) . . ?
C18 C17 C19 108.7(16) . . ?
C20 C17 C18 110.5(15) . . ?
C20 C17 C19 106.9(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 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 . . ?
O5 C21 W1 177.6(18) . . ?
O6 C22 W1 175.7(14) . . ?
O7 C23 W1 176.3(15) . . ?
O8 C24 W1 175.4(13) . . ?
O9 C25 W1 177.3(17) . . ?
C27 C26 P2 118.2(11) . . ?
C31 C26 P2 122.1(12) . . ?
C31 C26 C27 119.7(14) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(14) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C32 120.6(14) . . ?
C29 C28 C27 117.1(14) . . ?
C29 C28 C32 122.3(14) . . ?
C28 C29 H29 118.0 . . ?
C28 C29 C30 124.1(15) . . ?
C30 C29 H29 118.0 . . ?
C29 C30 C36 119.4(14) . . ?
C31 C30 C29 117.7(14) . . ?
C31 C30 C36 122.9(14) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.0(15) . . ?
C30 C31 H31 119.5 . . ?
C28 C32 C33 108.3(13) . . ?
C34 C32 C28 111.8(16) . . ?
C34 C32 C33 108.8(16) . . ?
C35 C32 C28 112.8(14) . . ?
C35 C32 C33 106.0(16) . . ?
C35 C32 C34 109.0(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C30 110.0(14) . . ?
C37 C36 C38 110.7(15) . . ?
C37 C36 C39 108.7(15) . . ?
C38 C36 C30 108.0(14) . . ?
C38 C36 C39 109.8(14) . . ?
C39 C36 C30 109.6(13) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O10 C40 W2 178.8(15) . . ?
O11 C41 W2 175.3(15) . . ?
O12 C42 W2 177.6(15) . . ?
O13 C43 W2 172.6(15) . . ?
O14 C44 W2 175.5(16) . . ?

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
W1 P1 C1 C2 130.2(10) . . . . ?
W1 P1 C1 C3 -51.7(16) . . . . ?
W1 P1 C7 C8 -77.0(13) . . . . ?
W1 P1 C7 C12 95.2(12) . . . . ?
W2 P2 C2 C1 -119.2(10) . . . . ?
W2 P2 C2 C5 53.3(16) . . . . ?
W2 P2 C26 C27 31.4(13) . . . . ?
W2 P2 C26 C31 -146.9(10) . . . . ?
P1 P2 C2 C1 2.3(10) . . . . ?
P1 P2 C2 C5 174.8(16) . . . . ?
P1 P2 C26 C27 -115.3(11) . . . . ?
P1 P2 C26 C31 66.4(12) . . . . ?
P1 C1 C2 P2 -2.9(13) . . . . ?
P1 C1 C2 C5 -176.1(12) . . . . ?
P1 C1 C3 O1 68.6(19) . . . . ?
P1 C1 C3 O2 -111.5(18) . . . . ?
P1 C7 C8 C9 173.6(12) . . . . ?
P1 C7 C12 C11 -172.7(12) . . . . ?
P2 P1 C1 C2 2.3(10) . . . . ?
P2 P1 C1 C3 -179.6(15) . . . . ?
P2 P1 C7 C8 73.4(13) . . . . ?
P2 P1 C7 C12 -114.5(12) . . . . ?
P2 C2 C5 O3 30(2) . . . . ?
P2 C2 C5 O4 -146.2(15) . . . . ?
P2 C26 C27 C28 -178.5(12) . . . . ?
P2 C26 C31 C30 179.5(12) . . . . ?
C1 P1 C7 C8 151.2(13) . . . . ?
C1 P1 C7 C12 -36.6(14) . . . . ?
C1 C2 C5 O3 -158.9(15) . . . . ?
C1 C2 C5 O4 25(3) . . . . ?
C2 P2 C26 C27 165.6(11) . . . . ?
C2 P2 C26 C31 -12.6(14) . . . . ?
C2 C1 C3 O1 -113.7(19) . . . . ?
C2 C1 C3 O2 66(3) . . . . ?
C3 C1 C2 P2 179.0(13) . . . . ?
C3 C1 C2 C5 6(3) . . . . ?
C4 O1 C3 O2 5(3) . . . . ?
C4 O1 C3 C1 -175.4(15) . . . . ?
C6 O3 C5 O4 -3(2) . . . . ?
C6 O3 C5 C2 -179.2(13) . . . . ?
C7 P1 C1 C2 -102.3(12) . . . . ?
C7 P1 C1 C3 75.8(15) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C7 C8 C9 C13 178.2(14) . . . . ?
C8 C7 C12 C11 0(2) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C8 C9 C13 C14 -55.8(19) . . . . ?
C8 C9 C13 C15 -176.9(14) . . . . ?
C8 C9 C13 C16 62.1(19) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C9 C10 C11 C17 -178.2(14) . . . . ?
C10 C9 C13 C14 124.3(17) . . . . ?
C10 C9 C13 C15 3(2) . . . . ?
C10 C9 C13 C16 -117.8(16) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C10 C11 C17 C18 -54(2) . . . . ?
C10 C11 C17 C19 65(2) . . . . ?
C10 C11 C17 C20 -177.7(15) . . . . ?
C12 C7 C8 C9 1(2) . . . . ?
C12 C11 C17 C18 128.4(18) . . . . ?
C12 C11 C17 C19 -112.3(19) . . . . ?
C12 C11 C17 C20 5(2) . . . . ?
C13 C9 C10 C11 -178.5(14) . . . . ?
C17 C11 C12 C7 177.5(14) . . . . ?
C26 P2 C2 C1 105.0(12) . . . . ?
C26 P2 C2 C5 -82.5(15) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C26 C27 C28 C32 177.5(14) . . . . ?
C27 C26 C31 C30 1(2) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C27 C28 C32 C33 -103.8(18) . . . . ?
C27 C28 C32 C34 136.4(19) . . . . ?
C27 C28 C32 C35 13(2) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C28 C29 C30 C36 -178.1(15) . . . . ?
C29 C28 C32 C33 75(2) . . . . ?
C29 C28 C32 C34 -45(2) . . . . ?
C29 C28 C32 C35 -168.1(17) . . . . ?
C29 C30 C31 C26 -1(2) . . . . ?
C29 C30 C36 C37 -59(2) . . . . ?
C29 C30 C36 C38 62.3(19) . . . . ?
C29 C30 C36 C39 -178.1(15) . . . . ?
C31 C26 C27 C28 0(2) . . . . ?
C31 C30 C36 C37 124.1(17) . . . . ?
C31 C30 C36 C38 -115.1(17) . . . . ?
C31 C30 C36 C39 5(2) . . . . ?
C32 C28 C29 C30 -177.1(16) . . . . ?
C36 C30 C31 C26 176.5(14) . . . . ?
W2S P2 C26 C27 99.4(12) . . . . ?
W2S P2 C26 C31 -78.8(14) . . . . ?
W1S P1 C7 C8 -150.6(13) . . . . ?
W1S P1 C7 C12 21.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#END------------------------------------------------------------------------
####################################################################### 
# 
# 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_5794_0m0
_database_code_depnum_ccdc_archive 'CCDC 2000999'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        AS-351
_chemical_formula_moiety         'C19 H21 Cl2 O5 P W'
_chemical_formula_sum            'C19 H21 Cl2 O5 P W'
_chemical_formula_weight         615.08
_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'
Cl Cl 0.1484 0.1585 '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      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                   6.3280(2)
_cell_length_b                   21.6701(7)
_cell_length_c                   16.6363(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.4653(16)
_cell_angle_gamma                90
_cell_volume                     2256.45(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.54
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    5.453
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5222
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            147700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.255
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4732
_reflns_number_total             5441
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²+4.7343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
W W 0.18933(2) 0.42764(2) 0.83416(2) 0.01317(4) Uani 1 1 d . . . . .
Cl1 Cl -0.27512(12) 0.48952(3) 0.68547(5) 0.02183(16) Uani 1 1 d . . . . .
Cl2 Cl 0.15239(13) 0.47982(4) 0.61590(5) 0.02346(16) Uani 1 1 d . . . . .
P P -0.00863(12) 0.43485(3) 0.69714(4) 0.01358(15) Uani 1 1 d . . . . .
O1 O 0.4742(4) 0.41774(12) 1.00704(14) 0.0294(6) Uani 1 1 d . . . . .
O2 O -0.1867(4) 0.48946(11) 0.91371(15) 0.0289(5) Uani 1 1 d . . . . .
O3 O -0.0399(4) 0.30234(10) 0.86926(14) 0.0232(5) Uani 1 1 d . . . . .
O4 O 0.5557(4) 0.35445(11) 0.76297(15) 0.0262(5) Uani 1 1 d . . . . .
O5 O 0.3991(4) 0.55836(10) 0.80452(14) 0.0247(5) Uani 1 1 d . . . . .
C1 C -0.1010(4) 0.36738(13) 0.63777(17) 0.0134(6) Uani 1 1 d . . . . .
C2 C -0.2564(5) 0.37079(14) 0.56943(17) 0.0152(6) Uani 1 1 d . . . . .
H2 H -0.3212 0.4093 0.5537 0.018 Uiso 1 1 calc R U . . .
C3 C -0.3173(5) 0.31827(13) 0.52399(17) 0.0141(6) Uani 1 1 d . . . . .
C4 C -0.2146(5) 0.26269(13) 0.54866(17) 0.0154(6) Uani 1 1 d . . . . .
H4 H -0.2550 0.2265 0.5181 0.019 Uiso 1 1 calc R U . . .
C5 C -0.0556(5) 0.25810(13) 0.61615(17) 0.0139(6) Uani 1 1 d . . . . .
C6 C -0.0018(5) 0.31168(13) 0.66096(17) 0.0143(6) Uani 1 1 d . . . . .
H6 H 0.1038 0.3101 0.7078 0.017 Uiso 1 1 calc R U . . .
C7 C -0.4885(5) 0.32274(14) 0.44863(17) 0.0169(6) Uani 1 1 d . . . . .
C8 C -0.4046(6) 0.36425(17) 0.3857(2) 0.0294(8) Uani 1 1 d . . . . .
H8A H -0.3754 0.4055 0.4087 0.044 Uiso 1 1 calc R U . . .
H8B H -0.5121 0.3671 0.3370 0.044 Uiso 1 1 calc R U . . .
H8C H -0.2727 0.3466 0.3712 0.044 Uiso 1 1 calc R U . . .
C9 C -0.6940(5) 0.35072(18) 0.4717(2) 0.0291(8) Uani 1 1 d . . . . .
H9A H -0.7480 0.3243 0.5119 0.044 Uiso 1 1 calc R U . . .
H9B H -0.8017 0.3538 0.4231 0.044 Uiso 1 1 calc R U . . .
H9C H -0.6635 0.3919 0.4948 0.044 Uiso 1 1 calc R U . . .
C10 C -0.5418(6) 0.26000(15) 0.4095(2) 0.0274(8) Uani 1 1 d . . . . .
H10A H -0.4138 0.2427 0.3913 0.041 Uiso 1 1 calc R U . . .
H10B H -0.6544 0.2648 0.3628 0.041 Uiso 1 1 calc R U . . .
H10C H -0.5913 0.2322 0.4493 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0551(5) 0.19693(13) 0.64364(18) 0.0173(6) Uani 1 1 d . . . . .
C12 C 0.2977(5) 0.20560(16) 0.6550(2) 0.0267(7) Uani 1 1 d . . . . .
H12A H 0.3410 0.2190 0.6036 0.040 Uiso 1 1 calc R U . . .
H12B H 0.3679 0.1664 0.6718 0.040 Uiso 1 1 calc R U . . .
H12C H 0.3395 0.2369 0.6968 0.040 Uiso 1 1 calc R U . . .
C13 C -0.0153(5) 0.17758(15) 0.72437(19) 0.0233(7) Uani 1 1 d . . . . .
H13A H 0.0263 0.2095 0.7654 0.035 Uiso 1 1 calc R U . . .
H13B H 0.0536 0.1385 0.7426 0.035 Uiso 1 1 calc R U . . .
H13C H -0.1708 0.1724 0.7167 0.035 Uiso 1 1 calc R U . . .
C14 C -0.0046(6) 0.14515(15) 0.5819(2) 0.0276(8) Uani 1 1 d . . . . .
H14A H -0.1590 0.1379 0.5756 0.041 Uiso 1 1 calc R U . . .
H14B H 0.0712 0.1073 0.6012 0.041 Uiso 1 1 calc R U . . .
H14C H 0.0358 0.1571 0.5294 0.041 Uiso 1 1 calc R U . . .
C15 C 0.3690(5) 0.42208(14) 0.94545(19) 0.0195(6) Uani 1 1 d . . . . .
C16 C -0.0507(5) 0.46891(14) 0.88435(19) 0.0198(6) Uani 1 1 d . . . . .
C17 C 0.0431(5) 0.34670(14) 0.85506(17) 0.0171(6) Uani 1 1 d . . . . .
C18 C 0.4251(5) 0.38185(14) 0.78754(19) 0.0177(6) Uani 1 1 d . . . . .
C19 C 0.3253(5) 0.51204(14) 0.81498(18) 0.0174(6) 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
W P 2.4392(7) . ?
W C15 2.029(3) . ?
W C16 2.044(3) . ?
W C17 2.037(3) . ?
W C18 2.038(3) . ?
W C19 2.066(3) . ?
Cl1 P 2.0465(10) . ?
Cl2 P 2.0542(11) . ?
P C1 1.812(3) . ?
O1 C15 1.141(4) . ?
O2 C16 1.141(4) . ?
O3 C17 1.137(4) . ?
O4 C18 1.141(4) . ?
O5 C19 1.131(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.389(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(4) . ?
C3 C4 1.401(4) . ?
C3 C7 1.535(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C5 C6 1.395(4) . ?
C5 C11 1.537(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.533(4) . ?
C7 C9 1.534(4) . ?
C7 C10 1.524(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.531(4) . ?
C11 C13 1.534(4) . ?
C11 C14 1.530(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 W P 176.86(9) . . ?
C15 W C16 90.20(12) . . ?
C15 W C17 90.04(12) . . ?
C15 W C18 88.58(12) . . ?
C15 W C19 90.20(12) . . ?
C16 W P 92.49(9) . . ?
C16 W C19 91.55(12) . . ?
C17 W P 91.78(8) . . ?
C17 W C16 85.61(12) . . ?
C17 W C18 91.26(12) . . ?
C17 W C19 177.15(12) . . ?
C18 W P 88.82(9) . . ?
C18 W C16 176.65(12) . . ?
C18 W C19 91.58(12) . . ?
C19 W P 88.12(8) . . ?
Cl1 P W 115.36(4) . . ?
Cl1 P Cl2 98.32(5) . . ?
Cl2 P W 114.14(4) . . ?
C1 P W 122.52(10) . . ?
C1 P Cl1 102.71(10) . . ?
C1 P Cl2 100.11(10) . . ?
C2 C1 P 122.3(2) . . ?
C6 C1 P 117.0(2) . . ?
C6 C1 C2 120.6(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C7 119.9(3) . . ?
C4 C3 C7 122.3(3) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123.0(3) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C11 122.9(3) . . ?
C6 C5 C4 117.4(3) . . ?
C6 C5 C11 119.6(2) . . ?
C1 C6 C5 120.7(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C3 108.7(2) . . ?
C8 C7 C9 109.3(3) . . ?
C9 C7 C3 110.1(2) . . ?
C10 C7 C3 112.2(2) . . ?
C10 C7 C8 108.0(3) . . ?
C10 C7 C9 108.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C5 109.6(2) . . ?
C12 C11 C13 109.9(3) . . ?
C13 C11 C5 108.5(3) . . ?
C14 C11 C5 112.1(2) . . ?
C14 C11 C12 108.5(3) . . ?
C14 C11 C13 108.2(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 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 . . ?
O1 C15 W 177.9(3) . . ?
O2 C16 W 177.0(3) . . ?
O3 C17 W 177.6(3) . . ?
O4 C18 W 177.6(3) . . ?
O5 C19 W 179.8(3) . . ?

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
W P C1 C2 163.6(2) . . . . ?
W P C1 C6 -19.6(3) . . . . ?
Cl1 P C1 C2 32.0(3) . . . . ?
Cl1 P C1 C6 -151.2(2) . . . . ?
Cl2 P C1 C2 -69.0(2) . . . . ?
Cl2 P C1 C6 107.8(2) . . . . ?
P C1 C2 C3 177.7(2) . . . . ?
P C1 C6 C5 -176.7(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C3 C7 -179.9(3) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C7 C8 63.6(4) . . . . ?
C2 C3 C7 C9 -56.1(4) . . . . ?
C2 C3 C7 C10 -177.1(3) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C3 C4 C5 C11 179.3(3) . . . . ?
C4 C3 C7 C8 -115.2(3) . . . . ?
C4 C3 C7 C9 125.1(3) . . . . ?
C4 C3 C7 C10 4.2(4) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C4 C5 C11 C12 129.1(3) . . . . ?
C4 C5 C11 C13 -110.8(3) . . . . ?
C4 C5 C11 C14 8.6(4) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C6 C5 C11 C12 -52.8(4) . . . . ?
C6 C5 C11 C13 67.3(3) . . . . ?
C6 C5 C11 C14 -173.3(3) . . . . ?
C7 C3 C4 C5 178.7(3) . . . . ?
C11 C5 C6 C1 -179.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#END------------------------------------------------------------------------
