# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_5575f
_database_code_depnum_ccdc_archive 'CCDC 2091682'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
_audit_creation_date             2018-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        AS-241
_chemical_formula_moiety         'C33 H36 N2 O5 P2 W'
_chemical_formula_sum            'C33 H36 N2 O5 P2 W'
_chemical_formula_weight         786.43
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   10.5675(6)
_cell_length_b                   16.9702(11)
_cell_length_c                   18.6599(10)
_cell_angle_alpha                100.746(4)
_cell_angle_beta                 90.409(3)
_cell_angle_gamma                97.893(4)
_cell_volume                     3254.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    3.690
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1036 before and 0.0743 after correction. The Ratio of minimum to maximum transmission is 0.8246. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            139084
_diffrn_reflns_point_group_measured_fraction_full 0.997
_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         1.810
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11791
_reflns_number_total             15651
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         15651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0352
_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)+(0.0207P)²+4.7752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0749
_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 Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C26(H26), C20'(H20'), C23'(H23'), C26'(H26')
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C3'(H3'), C4'(H4'),
  C5'(H5'), C6'(H6'), C7'(H7'), C9'(H9'), C10'(H10'), C11'(H11'), C12'(H12'),
 C13'(H13'), C15'(H15'), C16'(H16'), C17'(H17'), C18'(H18'), C19'(H19')
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C21'(H21D,H21E,H21F),
 C22'(H22D,H22E,H22F), C24'(H24D,H24E,H24F), C25'(H25D,H25E,H25F), C27'(H27D,
 H27E,H27F), C28'(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.67063(2) 0.67577(2) 0.97937(2) 0.01861(5) Uani 1 1 d . . . . .
P1 P 0.88248(10) 0.74255(7) 0.93202(6) 0.0180(2) Uani 1 1 d . . . . .
P2 P 1.07865(10) 0.78127(7) 0.98946(6) 0.0207(2) Uani 1 1 d . . . . .
O1 O 0.4299(3) 0.5956(2) 1.04955(17) 0.0347(8) Uani 1 1 d . . . . .
O2 O 0.5824(4) 0.5369(2) 0.84218(19) 0.0480(10) Uani 1 1 d . . . . .
O3 O 0.4753(3) 0.7746(2) 0.91671(18) 0.0334(8) Uani 1 1 d . . . . .
O4 O 0.7115(3) 0.8192(2) 1.11685(17) 0.0367(8) Uani 1 1 d . . . . .
O5 O 0.7917(3) 0.5414(2) 1.0435(2) 0.0498(10) Uani 1 1 d . . . . .
N1 N 1.0166(3) 0.6972(2) 0.92901(17) 0.0213(8) Uani 1 1 d . . . . .
N2 N 1.0997(3) 0.7535(2) 1.06953(18) 0.0226(8) Uani 1 1 d . . . . .
C1 C 0.8801(4) 0.8014(2) 0.8505(2) 0.0159(8) Uani 1 1 d . . . . .
C2 C 0.8451(4) 0.7397(2) 0.7792(2) 0.0171(8) Uani 1 1 d . . . . .
C3 C 0.9233(4) 0.7318(3) 0.7190(2) 0.0241(10) Uani 1 1 d . . . . .
H3 H 1.0030 0.7659 0.7212 0.029 Uiso 1 1 calc R . . . .
C4 C 0.8870(5) 0.6753(3) 0.6561(2) 0.0310(11) Uani 1 1 d . . . . .
H4 H 0.9426 0.6708 0.6162 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7725(5) 0.6260(3) 0.6507(2) 0.0278(10) Uani 1 1 d . . . . .
H5 H 0.7488 0.5868 0.6076 0.033 Uiso 1 1 calc R . . . .
C6 C 0.6917(4) 0.6340(3) 0.7086(2) 0.0286(10) Uani 1 1 d . . . . .
H6 H 0.6112 0.6006 0.7053 0.034 Uiso 1 1 calc R . . . .
C7 C 0.7281(4) 0.6904(3) 0.7713(2) 0.0234(10) Uani 1 1 d . . . . .
H7 H 0.6708 0.6956 0.8104 0.028 Uiso 1 1 calc R . . . .
C8 C 1.0103(4) 0.8533(3) 0.8469(2) 0.0197(9) Uani 1 1 d . . . . .
C9 C 1.0208(4) 0.9367(3) 0.8538(2) 0.0251(10) Uani 1 1 d . . . . .
H9 H 0.9462 0.9622 0.8621 0.030 Uiso 1 1 calc R . . . .
C10 C 1.1372(4) 0.9839(3) 0.8490(2) 0.0315(11) Uani 1 1 d . . . . .
H10 H 1.1409 1.0409 0.8536 0.038 Uiso 1 1 calc R . . . .
C11 C 1.2478(4) 0.9491(3) 0.8375(2) 0.0296(11) Uani 1 1 d . . . . .
H11 H 1.3278 0.9816 0.8351 0.036 Uiso 1 1 calc R . . . .
C12 C 1.2399(4) 0.8662(3) 0.8296(2) 0.0304(11) Uani 1 1 d . . . . .
H12 H 1.3149 0.8411 0.8214 0.036 Uiso 1 1 calc R . . . .
C13 C 1.1232(4) 0.8193(3) 0.8337(2) 0.0222(9) Uani 1 1 d . . . . .
H13 H 1.1196 0.7621 0.8274 0.027 Uiso 1 1 calc R . . . .
C14 C 0.7764(4) 0.8561(2) 0.8698(2) 0.0168(8) Uani 1 1 d . . . . .
C15 C 0.6911(4) 0.8692(2) 0.8175(2) 0.0185(9) Uani 1 1 d . . . . .
H15 H 0.6940 0.8417 0.7684 0.022 Uiso 1 1 calc R . . . .
C16 C 0.6020(4) 0.9217(3) 0.8358(2) 0.0248(10) Uani 1 1 d . . . . .
H16 H 0.5444 0.9299 0.7994 0.030 Uiso 1 1 calc R . . . .
C17 C 0.5966(4) 0.9622(3) 0.9070(2) 0.0244(10) Uani 1 1 d . . . . .
H17 H 0.5339 0.9971 0.9197 0.029 Uiso 1 1 calc R . . . .
C18 C 0.6823(4) 0.9521(3) 0.9600(2) 0.0253(10) Uani 1 1 d . . . . .
H18 H 0.6801 0.9809 1.0087 0.030 Uiso 1 1 calc R . . . .
C19 C 0.7719(4) 0.8993(3) 0.9410(2) 0.0222(9) Uani 1 1 d . . . . .
H19 H 0.8309 0.8924 0.9773 0.027 Uiso 1 1 calc R . . . .
C20 C 1.0573(4) 0.6182(3) 0.8990(2) 0.0240(10) Uani 1 1 d . . . . .
H20 H 1.0307 0.5807 0.9333 0.029 Uiso 1 1 calc R . . . .
C21 C 1.2017(4) 0.6287(3) 0.8968(3) 0.0300(11) Uani 1 1 d . . . . .
H21A H 1.2305 0.6658 0.8640 0.045 Uiso 1 1 calc GR . . . .
H21B H 1.2297 0.5760 0.8790 0.045 Uiso 1 1 calc GR . . . .
H21C H 1.2383 0.6509 0.9460 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.9920(4) 0.5820(3) 0.8259(2) 0.0294(11) Uani 1 1 d . . . . .
H22A H 0.8991 0.5779 0.8307 0.044 Uiso 1 1 calc GR . . . .
H22B H 1.0153 0.5278 0.8089 0.044 Uiso 1 1 calc GR . . . .
H22C H 1.0190 0.6166 0.7906 0.044 Uiso 1 1 calc GR . . . .
C23 C 1.1917(4) 0.8088(3) 1.1235(2) 0.0269(10) Uani 1 1 d . . . . .
H23 H 1.1982 0.7822 1.1666 0.032 Uiso 1 1 calc R . . . .
C24 C 1.3256(4) 0.8192(3) 1.0918(2) 0.0303(11) Uani 1 1 d . . . . .
H24A H 1.3530 0.7659 1.0763 0.045 Uiso 1 1 calc GR . . . .
H24B H 1.3862 0.8523 1.1292 0.045 Uiso 1 1 calc GR . . . .
H24C H 1.3231 0.8460 1.0497 0.045 Uiso 1 1 calc GR . . . .
C25 C 1.1451(5) 0.8899(3) 1.1506(3) 0.0374(12) Uani 1 1 d . . . . .
H25A H 1.1398 0.9183 1.1098 0.056 Uiso 1 1 calc GR . . . .
H25B H 1.2052 0.9228 1.1884 0.056 Uiso 1 1 calc GR . . . .
H25C H 1.0604 0.8806 1.1711 0.056 Uiso 1 1 calc GR . . . .
C26 C 1.0356(4) 0.6802(3) 1.0927(2) 0.0258(10) Uani 1 1 d . . . . .
H26 H 0.9734 0.6517 1.0525 0.031 Uiso 1 1 calc R . . . .
C27 C 1.1276(4) 0.6218(3) 1.1029(3) 0.0338(11) Uani 1 1 d . . . . .
H27A H 1.1741 0.6086 1.0579 0.051 Uiso 1 1 calc GR . . . .
H27B H 1.0798 0.5721 1.1140 0.051 Uiso 1 1 calc GR . . . .
H27C H 1.1885 0.6469 1.1432 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.9584(4) 0.7004(3) 1.1609(2) 0.0362(12) Uani 1 1 d . . . . .
H28A H 1.0166 0.7265 1.2023 0.054 Uiso 1 1 calc GR . . . .
H28B H 0.9107 0.6505 1.1717 0.054 Uiso 1 1 calc GR . . . .
H28C H 0.8985 0.7373 1.1525 0.054 Uiso 1 1 calc GR . . . .
C29 C 0.5181(4) 0.6257(3) 1.0240(2) 0.0239(10) Uani 1 1 d . . . . .
C30 C 0.6206(4) 0.5872(3) 0.8898(3) 0.0288(11) Uani 1 1 d . . . . .
C31 C 0.5531(4) 0.7431(3) 0.9377(2) 0.0216(9) Uani 1 1 d . . . . .
C32 C 0.7015(4) 0.7671(3) 1.0684(2) 0.0239(10) Uani 1 1 d . . . . .
C33 C 0.7564(4) 0.5933(3) 1.0205(3) 0.0325(11) Uani 1 1 d . . . . .
W' W 0.83595(2) 0.32339(2) 0.60785(2) 0.01746(5) Uani 1 1 d . . . . .
P1' P 0.62071(10) 0.26063(7) 0.53675(5) 0.0161(2) Uani 1 1 d . . . . .
P2' P 0.42308(10) 0.21803(7) 0.57590(5) 0.0169(2) Uani 1 1 d . . . . .
O1' O 1.0888(3) 0.40191(19) 0.69657(16) 0.0292(7) Uani 1 1 d . . . . .
O2' O 0.8812(3) 0.48198(19) 0.53813(17) 0.0324(8) Uani 1 1 d . . . . .
O3' O 1.0241(3) 0.2362(2) 0.49718(16) 0.0307(8) Uani 1 1 d . . . . .
O4' O 0.8124(3) 0.16757(19) 0.68214(17) 0.0306(7) Uani 1 1 d . . . . .
O5' O 0.7263(3) 0.4393(2) 0.73919(17) 0.0319(8) Uani 1 1 d . . . . .
N1' N 0.4874(3) 0.3056(2) 0.55174(17) 0.0171(7) Uani 1 1 d . . . . .
N2' N 0.4002(3) 0.2380(2) 0.66533(17) 0.0180(7) Uani 1 1 d . . . . .
C1' C 0.6216(4) 0.2099(2) 0.4328(2) 0.0154(8) Uani 1 1 d . . . . .
C2' C 0.6515(4) 0.2742(2) 0.3846(2) 0.0172(8) Uani 1 1 d . . . . .
C3' C 0.5909(4) 0.2704(3) 0.3185(2) 0.0378(13) Uani 1 1 d . . . . .
H3' H 0.5245 0.2270 0.3015 0.045 Uiso 1 1 calc R . . . .
C4' C 0.6241(5) 0.3285(4) 0.2758(3) 0.0468(15) Uani 1 1 d . . . . .
H4' H 0.5802 0.3237 0.2303 0.056 Uiso 1 1 calc R . . . .
C5' C 0.7173(5) 0.3914(3) 0.2975(3) 0.0334(12) Uani 1 1 d . . . . .
H5' H 0.7363 0.4323 0.2691 0.040 Uiso 1 1 calc R . . . .
C6' C 0.7841(6) 0.3947(3) 0.3618(3) 0.0511(16) Uani 1 1 d . . . . .
H6' H 0.8532 0.4367 0.3771 0.061 Uiso 1 1 calc R . . . .
C7' C 0.7510(5) 0.3370(3) 0.4041(3) 0.0446(15) Uani 1 1 d . . . . .
H7' H 0.7982 0.3405 0.4483 0.054 Uiso 1 1 calc R . . . .
C8' C 0.4904(4) 0.1587(2) 0.4101(2) 0.0160(8) Uani 1 1 d . . . . .
C9' C 0.4759(4) 0.0749(3) 0.3915(2) 0.0230(9) Uani 1 1 d . . . . .
H9' H 0.5483 0.0479 0.3943 0.028 Uiso 1 1 calc R . . . .
C10' C 0.3591(4) 0.0296(3) 0.3691(2) 0.0290(10) Uani 1 1 d . . . . .
H10' H 0.3521 -0.0277 0.3564 0.035 Uiso 1 1 calc R . . . .
C11' C 0.2514(4) 0.0676(3) 0.3650(2) 0.0257(10) Uani 1 1 d . . . . .
H11' H 0.1709 0.0367 0.3493 0.031 Uiso 1 1 calc R . . . .
C12' C 0.2636(4) 0.1506(3) 0.3842(2) 0.0232(10) Uani 1 1 d . . . . .
H12' H 0.1902 0.1770 0.3829 0.028 Uiso 1 1 calc R . . . .
C13' C 0.3805(4) 0.1959(3) 0.4054(2) 0.0205(9) Uani 1 1 d . . . . .
H13' H 0.3870 0.2533 0.4171 0.025 Uiso 1 1 calc R . . . .
C14' C 0.7254(4) 0.1555(2) 0.4296(2) 0.0175(9) Uani 1 1 d . . . . .
C15' C 0.8089(4) 0.1475(3) 0.3714(2) 0.0197(9) Uani 1 1 d . . . . .
H15' H 0.8045 0.1788 0.3345 0.024 Uiso 1 1 calc R . . . .
C16' C 0.8978(4) 0.0941(3) 0.3676(2) 0.0239(10) Uani 1 1 d . . . . .
H16' H 0.9532 0.0890 0.3276 0.029 Uiso 1 1 calc R . . . .
C17' C 0.9076(4) 0.0482(3) 0.4204(2) 0.0244(10) Uani 1 1 d . . . . .
H17' H 0.9703 0.0127 0.4175 0.029 Uiso 1 1 calc R . . . .
C18' C 0.8252(4) 0.0544(3) 0.4779(2) 0.0226(9) Uani 1 1 d . . . . .
H18' H 0.8300 0.0226 0.5143 0.027 Uiso 1 1 calc R . . . .
C19' C 0.7353(4) 0.1075(3) 0.4819(2) 0.0201(9) Uani 1 1 d . . . . .
H19' H 0.6789 0.1112 0.5214 0.024 Uiso 1 1 calc R . . . .
C20' C 0.4390(4) 0.3776(2) 0.5346(2) 0.0187(9) Uani 1 1 d . . . . .
H20' H 0.4570 0.3807 0.4826 0.022 Uiso 1 1 calc R . . . .
C21' C 0.2960(4) 0.3694(3) 0.5436(2) 0.0245(10) Uani 1 1 d . . . . .
H21D H 0.2549 0.3200 0.5114 0.037 Uiso 1 1 calc GR . . . .
H21E H 0.2635 0.4166 0.5308 0.037 Uiso 1 1 calc GR . . . .
H21F H 0.2768 0.3663 0.5944 0.037 Uiso 1 1 calc GR . . . .
C22' C 0.5062(4) 0.4543(3) 0.5833(2) 0.0273(10) Uani 1 1 d . . . . .
H22D H 0.4884 0.4524 0.6344 0.041 Uiso 1 1 calc GR . . . .
H22E H 0.4750 0.5017 0.5702 0.041 Uiso 1 1 calc GR . . . .
H22F H 0.5986 0.4581 0.5765 0.041 Uiso 1 1 calc GR . . . .
C23' C 0.3084(4) 0.1780(3) 0.6944(2) 0.0221(9) Uani 1 1 d . . . . .
H23' H 0.3052 0.1979 0.7482 0.027 Uiso 1 1 calc R . . . .
C24' C 0.1737(4) 0.1725(3) 0.6626(2) 0.0288(10) Uani 1 1 d . . . . .
H24D H 0.1495 0.2269 0.6682 0.043 Uiso 1 1 calc GR . . . .
H24E H 0.1139 0.1391 0.6885 0.043 Uiso 1 1 calc GR . . . .
H24F H 0.1712 0.1478 0.6107 0.043 Uiso 1 1 calc GR . . . .
C25' C 0.3535(4) 0.0946(3) 0.6837(3) 0.0304(11) Uani 1 1 d . . . . .
H25D H 0.3573 0.0729 0.6314 0.046 Uiso 1 1 calc GR . . . .
H25E H 0.2934 0.0578 0.7060 0.046 Uiso 1 1 calc GR . . . .
H25F H 0.4386 0.0999 0.7068 0.046 Uiso 1 1 calc GR . . . .
C26' C 0.4672(4) 0.3057(3) 0.7196(2) 0.0206(9) Uani 1 1 d . . . . .
H26' H 0.5263 0.3399 0.6924 0.025 Uiso 1 1 calc R . . . .
C27' C 0.3753(4) 0.3594(3) 0.7592(2) 0.0266(10) Uani 1 1 d . . . . .
H27D H 0.3212 0.3758 0.7233 0.040 Uiso 1 1 calc GR . . . .
H27E H 0.4242 0.4077 0.7892 0.040 Uiso 1 1 calc GR . . . .
H27F H 0.3216 0.3294 0.7905 0.040 Uiso 1 1 calc GR . . . .
C28' C 0.5488(4) 0.2756(3) 0.7735(2) 0.0295(11) Uani 1 1 d . . . . .
H28D H 0.4934 0.2437 0.8027 0.044 Uiso 1 1 calc GR . . . .
H28E H 0.5979 0.3221 0.8058 0.044 Uiso 1 1 calc GR . . . .
H28F H 0.6076 0.2418 0.7468 0.044 Uiso 1 1 calc GR . . . .
C29' C 0.9964(4) 0.3712(3) 0.6639(2) 0.0219(9) Uani 1 1 d . . . . .
C30' C 0.8609(4) 0.4237(3) 0.5611(2) 0.0248(10) Uani 1 1 d . . . . .
C31' C 0.9491(4) 0.2646(3) 0.5332(2) 0.0237(10) Uani 1 1 d . . . . .
C32' C 0.8177(4) 0.2234(3) 0.6557(2) 0.0233(10) Uani 1 1 d . . . . .
C33' C 0.7561(4) 0.3940(3) 0.6913(2) 0.0223(9) 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 P1 2.6042(11) . ?
W C29 1.980(5) . ?
W C30 2.041(5) . ?
W C31 2.040(4) . ?
W C32 2.040(5) . ?
W C33 2.026(5) . ?
P1 P2 2.2824(15) . ?
P1 N1 1.700(4) . ?
P1 C1 1.972(4) . ?
P2 N1 1.694(4) . ?
P2 N2 1.671(3) . ?
O1 C29 1.151(5) . ?
O2 C30 1.139(5) . ?
O3 C31 1.144(5) . ?
O4 C32 1.134(5) . ?
O5 C33 1.153(6) . ?
N1 C20 1.475(5) . ?
N2 C23 1.491(5) . ?
N2 C26 1.472(5) . ?
C1 C2 1.539(5) . ?
C1 C8 1.537(5) . ?
C1 C14 1.534(5) . ?
C2 C3 1.397(5) . ?
C2 C7 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(6) . ?
C8 C13 1.400(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(5) . ?
C14 C19 1.397(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(6) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.513(6) . ?
C20 C22 1.507(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.538(6) . ?
C23 C25 1.524(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.515(6) . ?
C26 C28 1.526(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
W' P1' 2.6139(10) . ?
W' C29' 1.977(4) . ?
W' C30' 2.041(5) . ?
W' C31' 2.050(5) . ?
W' C32' 2.048(5) . ?
W' C33' 2.043(5) . ?
P1' P2' 2.2852(14) . ?
P1' N1' 1.694(3) . ?
P1' C1' 1.971(4) . ?
P2' N1' 1.689(3) . ?
P2' N2' 1.666(3) . ?
O1' C29' 1.153(5) . ?
O2' C30' 1.143(5) . ?
O3' C31' 1.142(5) . ?
O4' C32' 1.141(5) . ?
O5' C33' 1.142(5) . ?
N1' C20' 1.473(5) . ?
N2' C23' 1.488(5) . ?
N2' C26' 1.475(5) . ?
C1' C2' 1.542(5) . ?
C1' C8' 1.543(5) . ?
C1' C14' 1.523(5) . ?
C2' C3' 1.372(6) . ?
C2' C7' 1.384(6) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.389(7) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.348(7) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.376(7) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.378(7) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.387(6) . ?
C8' C13' 1.405(5) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.378(6) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.391(6) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.374(6) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.375(6) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.402(5) . ?
C14' C19' 1.396(6) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.385(6) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.377(6) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.384(6) . ?
C18' H18' 0.9500 . ?
C18' C19' 1.389(6) . ?
C19' H19' 0.9500 . ?
C20' H20' 1.0000 . ?
C20' C21' 1.511(6) . ?
C20' C22' 1.523(6) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23' 1.0000 . ?
C23' C24' 1.522(6) . ?
C23' C25' 1.533(6) . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26' 1.0000 . ?
C26' C27' 1.524(6) . ?
C26' C28' 1.521(6) . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 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
C29 W P1 174.73(12) . . ?
C29 W C30 85.79(18) . . ?
C29 W C31 87.35(17) . . ?
C29 W C32 90.56(17) . . ?
C29 W C33 82.74(18) . . ?
C30 W P1 97.98(13) . . ?
C31 W P1 96.47(12) . . ?
C31 W C30 87.47(18) . . ?
C31 W C32 87.59(17) . . ?
C32 W P1 85.99(12) . . ?
C32 W C30 173.98(18) . . ?
C33 W P1 93.75(13) . . ?
C33 W C30 86.94(19) . . ?
C33 W C31 168.95(17) . . ?
C33 W C32 97.35(19) . . ?
P2 P1 W 129.64(5) . . ?
N1 P1 W 120.71(13) . . ?
N1 P1 P2 47.65(12) . . ?
N1 P1 C1 109.33(17) . . ?
C1 P1 W 120.77(12) . . ?
C1 P1 P2 106.79(13) . . ?
N1 P2 P1 47.85(12) . . ?
N2 P2 P1 117.38(13) . . ?
N2 P2 N1 107.46(18) . . ?
P2 N1 P1 84.50(17) . . ?
C20 N1 P1 138.9(3) . . ?
C20 N1 P2 135.9(3) . . ?
C23 N2 P2 116.9(3) . . ?
C26 N2 P2 126.7(3) . . ?
C26 N2 C23 116.5(3) . . ?
C2 C1 P1 108.9(3) . . ?
C8 C1 P1 110.0(3) . . ?
C8 C1 C2 111.9(3) . . ?
C14 C1 P1 104.2(2) . . ?
C14 C1 C2 111.5(3) . . ?
C14 C1 C8 110.0(3) . . ?
C3 C2 C1 123.7(4) . . ?
C7 C2 C1 119.8(3) . . ?
C7 C2 C3 116.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(4) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 118.9 . . ?
C6 C7 C2 122.3(4) . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C1 121.2(4) . . ?
C9 C8 C13 116.4(4) . . ?
C13 C8 C1 122.3(4) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.7(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 118.9 . . ?
C12 C13 C8 122.1(4) . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C1 122.2(3) . . ?
C15 C14 C19 118.0(4) . . ?
C19 C14 C1 119.6(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.3(4) . . ?
C18 C19 H19 119.4 . . ?
N1 C20 H20 107.7 . . ?
N1 C20 C21 109.0(4) . . ?
N1 C20 C22 111.0(3) . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C22 C20 C21 113.4(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23 107.3 . . ?
N2 C23 C24 110.6(4) . . ?
N2 C23 C25 112.1(4) . . ?
C24 C23 H23 107.3 . . ?
C25 C23 H23 107.3 . . ?
C25 C23 C24 112.1(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26 106.9 . . ?
N2 C26 C27 112.4(4) . . ?
N2 C26 C28 112.1(4) . . ?
C27 C26 H26 106.9 . . ?
C27 C26 C28 111.1(4) . . ?
C28 C26 H26 106.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 W 179.1(4) . . ?
O2 C30 W 174.1(4) . . ?
O3 C31 W 171.7(4) . . ?
O4 C32 W 175.7(4) . . ?
O5 C33 W 172.3(4) . . ?
C29' W' P1' 178.58(12) . . ?
C29' W' C30' 85.74(17) . . ?
C29' W' C31' 86.13(16) . . ?
C29' W' C32' 92.36(17) . . ?
C29' W' C33' 82.84(16) . . ?
C30' W' P1' 94.82(12) . . ?
C30' W' C31' 91.68(17) . . ?
C30' W' C32' 177.96(16) . . ?
C30' W' C33' 85.83(17) . . ?
C31' W' P1' 95.15(11) . . ?
C32' W' P1' 87.09(11) . . ?
C32' W' C31' 87.42(17) . . ?
C33' W' P1' 95.90(11) . . ?
C33' W' C31' 168.84(16) . . ?
C33' W' C32' 94.70(17) . . ?
P2' P1' W' 131.76(5) . . ?
N1' P1' W' 121.12(12) . . ?
N1' P1' P2' 47.41(12) . . ?
N1' P1' C1' 108.86(16) . . ?
C1' P1' W' 119.95(12) . . ?
C1' P1' P2' 105.90(12) . . ?
N1' P2' P1' 47.59(11) . . ?
N2' P2' P1' 117.49(13) . . ?
N2' P2' N1' 107.31(17) . . ?
P2' N1' P1' 84.99(16) . . ?
C20' N1' P1' 137.3(3) . . ?
C20' N1' P2' 136.1(3) . . ?
C23' N2' P2' 116.3(3) . . ?
C26' N2' P2' 127.2(3) . . ?
C26' N2' C23' 116.3(3) . . ?
C2' C1' P1' 111.2(3) . . ?
C2' C1' C8' 110.4(3) . . ?
C8' C1' P1' 109.1(2) . . ?
C14' C1' P1' 104.0(2) . . ?
C14' C1' C2' 111.7(3) . . ?
C14' C1' C8' 110.4(3) . . ?
C3' C2' C1' 123.7(4) . . ?
C3' C2' C7' 115.9(4) . . ?
C7' C2' C1' 120.2(4) . . ?
C2' C3' H3' 119.2 . . ?
C2' C3' C4' 121.6(5) . . ?
C4' C3' H3' 119.2 . . ?
C3' C4' H4' 119.2 . . ?
C5' C4' C3' 121.5(5) . . ?
C5' C4' H4' 119.2 . . ?
C4' C5' H5' 120.9 . . ?
C4' C5' C6' 118.2(5) . . ?
C6' C5' H5' 120.9 . . ?
C5' C6' H6' 119.9 . . ?
C5' C6' C7' 120.1(5) . . ?
C7' C6' H6' 119.9 . . ?
C2' C7' H7' 118.7 . . ?
C6' C7' C2' 122.5(5) . . ?
C6' C7' H7' 118.7 . . ?
C9' C8' C1' 122.0(4) . . ?
C9' C8' C13' 117.1(4) . . ?
C13' C8' C1' 120.9(4) . . ?
C8' C9' H9' 119.1 . . ?
C10' C9' C8' 121.7(4) . . ?
C10' C9' H9' 119.2 . . ?
C9' C10' H10' 119.9 . . ?
C9' C10' C11' 120.3(4) . . ?
C11' C10' H10' 119.9 . . ?
C10' C11' H11' 120.6 . . ?
C12' C11' C10' 118.9(4) . . ?
C12' C11' H11' 120.6 . . ?
C11' C12' H12' 119.5 . . ?
C11' C12' C13' 120.9(4) . . ?
C13' C12' H12' 119.5 . . ?
C8' C13' H13' 119.4 . . ?
C12' C13' C8' 121.1(4) . . ?
C12' C13' H13' 119.4 . . ?
C15' C14' C1' 121.4(4) . . ?
C19' C14' C1' 121.0(3) . . ?
C19' C14' C15' 117.4(4) . . ?
C14' C15' H15' 119.9 . . ?
C16' C15' C14' 120.3(4) . . ?
C16' C15' H15' 119.9 . . ?
C15' C16' H16' 119.3 . . ?
C17' C16' C15' 121.5(4) . . ?
C17' C16' H16' 119.3 . . ?
C16' C17' H17' 120.4 . . ?
C16' C17' C18' 119.3(4) . . ?
C18' C17' H17' 120.4 . . ?
C17' C18' H18' 120.2 . . ?
C17' C18' C19' 119.6(4) . . ?
C19' C18' H18' 120.2 . . ?
C14' C19' H19' 119.1 . . ?
C18' C19' C14' 121.9(4) . . ?
C18' C19' H19' 119.1 . . ?
N1' C20' H20' 108.6 . . ?
N1' C20' C21' 109.5(3) . . ?
N1' C20' C22' 110.4(3) . . ?
C21' C20' H20' 108.6 . . ?
C21' C20' C22' 111.1(3) . . ?
C22' C20' H20' 108.6 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
N2' C23' H23' 107.1 . . ?
N2' C23' C24' 111.8(3) . . ?
N2' C23' C25' 111.9(3) . . ?
C24' C23' H23' 107.1 . . ?
C24' C23' C25' 111.5(4) . . ?
C25' C23' H23' 107.1 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
N2' C26' H26' 107.2 . . ?
N2' C26' C27' 112.1(3) . . ?
N2' C26' C28' 111.7(4) . . ?
C27' C26' H26' 107.2 . . ?
C28' C26' H26' 107.2 . . ?
C28' C26' C27' 111.1(3) . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26' C28' H28D 109.5 . . ?
C26' C28' H28E 109.5 . . ?
C26' C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
O1' C29' W' 177.5(4) . . ?
O2' C30' W' 175.6(4) . . ?
O3' C31' W' 171.8(4) . . ?
O4' C32' W' 177.4(4) . . ?
O5' C33' W' 171.3(4) . . ?

_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_5550f
_database_code_depnum_ccdc_archive 'CCDC 2091683'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2022-02-03 downloaded from the CCDC.
;
_audit_creation_date             2018-03-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        AS-226
_chemical_formula_moiety         '2(C33 H27 N O5 P2 W), C4 H10 O'
_chemical_formula_sum            'C70 H64 N2 O11 P4 W2'
_chemical_formula_weight         1600.81
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.2415(5)
_cell_length_b                   13.4649(8)
_cell_length_c                   14.4358(8)
_cell_angle_alpha                86.110(4)
_cell_angle_beta                 76.077(3)
_cell_angle_gamma                72.024(4)
_cell_volume                     1658.41(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4717
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1162 before and 0.0603 after correction. The Ratio of minimum to maximum transmission is 0.6322. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50896
_diffrn_reflns_point_group_measured_fraction_full 0.997
_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         3.181
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7005
_reflns_number_total             7983
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.546
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7983
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.023
_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)+(0.0203P)²+2.3593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0569
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C35-C34S = C35-C34
 1.5 with sigma of 0.02
 C35-C34S
 1.5 with sigma of 0.001
3. Others
 Sof(C34S)=Sof(H34C)=Sof(H34D)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C34S(H34C,H34D)
4.c Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C35(H35D,H35E,H35F)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.09009(2) 0.50067(2) 0.16641(2) 0.01348(4) Uani 1 1 d . . . . .
P1 P 0.29055(9) 0.36286(6) 0.22826(5) 0.01220(15) Uani 1 1 d . . . . .
P2 P 0.27230(9) 0.20685(6) 0.25291(5) 0.01484(15) Uani 1 1 d . . . . .
O1 O -0.1697(3) 0.68111(18) 0.09470(16) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.2474(3) 0.66510(18) 0.21366(16) 0.0242(5) Uani 1 1 d . . . . .
O3 O -0.1082(3) 0.5223(2) 0.38113(16) 0.0325(6) Uani 1 1 d . . . . .
O4 O -0.0501(3) 0.32722(18) 0.11606(16) 0.0244(5) Uani 1 1 d . . . . .
O5 O 0.3098(3) 0.48780(19) -0.04266(15) 0.0264(5) Uani 1 1 d . . . . .
N1 N 0.4098(3) 0.25131(19) 0.16901(17) 0.0151(5) Uani 1 1 d . . . . .
C1 C 0.3959(3) 0.4137(2) 0.2940(2) 0.0127(6) Uani 1 1 d . . . . .
C2 C 0.5465(3) 0.4169(2) 0.2520(2) 0.0171(6) Uani 1 1 d . . . . .
H2 H 0.6054 0.3764 0.1965 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6101(4) 0.4799(3) 0.2919(2) 0.0217(7) Uani 1 1 d . . . . .
H3 H 0.7123 0.4831 0.2627 0.026 Uiso 1 1 calc R . . . .
C4 C 0.5265(4) 0.5377(2) 0.3734(2) 0.0197(6) Uani 1 1 d . . . . .
H4 H 0.5709 0.5809 0.3997 0.024 Uiso 1 1 calc R . . . .
C5 C 0.3777(3) 0.5329(2) 0.4170(2) 0.0160(6) Uani 1 1 d . . . . .
H5 H 0.3208 0.5715 0.4739 0.019 Uiso 1 1 calc R . . . .
C6 C 0.3127(3) 0.4715(2) 0.37692(19) 0.0127(6) Uani 1 1 d . . . . .
H6 H 0.2103 0.4688 0.4062 0.015 Uiso 1 1 calc R . . . .
C7 C 0.4464(4) 0.2338(2) 0.0642(2) 0.0207(7) Uani 1 1 d . . . . .
H7 H 0.3530 0.2736 0.0392 0.025 Uiso 1 1 calc R . . . .
C8 C 0.4825(5) 0.1189(3) 0.0441(3) 0.0400(10) Uani 1 1 d . . . . .
H8A H 0.5750 0.0792 0.0673 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.5027 0.1077 -0.0248 0.060 Uiso 1 1 calc GR . . . .
H8C H 0.3931 0.0953 0.0768 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.5812(4) 0.2753(3) 0.0184(2) 0.0315(8) Uani 1 1 d . . . . .
H9A H 0.5528 0.3495 0.0342 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.6049 0.2665 -0.0510 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.6734 0.2366 0.0425 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.3781(3) 0.1257(2) 0.34631(19) 0.0136(6) Uani 1 1 d . . . . .
C11 C 0.4301(4) 0.0118(2) 0.3100(2) 0.0167(6) Uani 1 1 d . . . . .
C12 C 0.3311(4) -0.0251(2) 0.2710(2) 0.0201(7) Uani 1 1 d . . . . .
H12 H 0.2334 0.0215 0.2644 0.024 Uiso 1 1 calc R . . . .
C13 C 0.3730(4) -0.1283(3) 0.2420(2) 0.0254(7) Uani 1 1 d . . . . .
H13 H 0.3045 -0.1513 0.2151 0.031 Uiso 1 1 calc R . . . .
C14 C 0.5141(4) -0.1979(3) 0.2519(2) 0.0272(8) Uani 1 1 d . . . . .
H14 H 0.5433 -0.2685 0.2316 0.033 Uiso 1 1 calc R . . . .
C15 C 0.6122(4) -0.1633(3) 0.2917(2) 0.0278(8) Uani 1 1 d . . . . .
H15 H 0.7086 -0.2108 0.2995 0.033 Uiso 1 1 calc R . . . .
C16 C 0.5708(4) -0.0597(2) 0.3205(2) 0.0211(7) Uani 1 1 d . . . . .
H16 H 0.6395 -0.0374 0.3478 0.025 Uiso 1 1 calc R . . . .
C17 C 0.5163(3) 0.1586(2) 0.3596(2) 0.0158(6) Uani 1 1 d . . . . .
C18 C 0.6478(4) 0.1476(2) 0.2842(2) 0.0204(7) Uani 1 1 d . . . . .
H18 H 0.6492 0.1218 0.2243 0.024 Uiso 1 1 calc R . . . .
C19 C 0.7759(4) 0.1739(3) 0.2960(3) 0.0259(7) Uani 1 1 d . . . . .
H19 H 0.8636 0.1667 0.2437 0.031 Uiso 1 1 calc R . . . .
C20 C 0.7775(4) 0.2106(3) 0.3834(3) 0.0288(8) Uani 1 1 d . . . . .
H20 H 0.8656 0.2286 0.3911 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6495(4) 0.2207(3) 0.4587(3) 0.0256(7) Uani 1 1 d . . . . .
H21 H 0.6498 0.2450 0.5189 0.031 Uiso 1 1 calc R . . . .
C22 C 0.5196(4) 0.1955(2) 0.4468(2) 0.0194(6) Uani 1 1 d . . . . .
H22 H 0.4318 0.2036 0.4991 0.023 Uiso 1 1 calc R . . . .
C23 C 0.2423(3) 0.1424(2) 0.4354(2) 0.0141(6) Uani 1 1 d . . . . .
C24 C 0.2008(4) 0.0592(2) 0.4852(2) 0.0178(6) Uani 1 1 d . . . . .
H24 H 0.2589 -0.0104 0.4650 0.021 Uiso 1 1 calc R . . . .
C25 C 0.0756(4) 0.0769(3) 0.5640(2) 0.0215(7) Uani 1 1 d . . . . .
H25 H 0.0493 0.0192 0.5973 0.026 Uiso 1 1 calc R . . . .
C26 C -0.0117(4) 0.1774(3) 0.5947(2) 0.0225(7) Uani 1 1 d . . . . .
H26 H -0.0986 0.1889 0.6480 0.027 Uiso 1 1 calc R . . . .
C27 C 0.0292(4) 0.2609(3) 0.5469(2) 0.0217(7) Uani 1 1 d . . . . .
H27 H -0.0288 0.3303 0.5678 0.026 Uiso 1 1 calc R . . . .
C28 C 0.1551(4) 0.2432(2) 0.4681(2) 0.0170(6) Uani 1 1 d . . . . .
H28 H 0.1824 0.3010 0.4359 0.020 Uiso 1 1 calc R . . . .
C29 C -0.0769(4) 0.6167(3) 0.1209(2) 0.0196(7) Uani 1 1 d . . . . .
C30 C 0.1897(4) 0.6072(2) 0.1969(2) 0.0170(6) Uani 1 1 d . . . . .
C31 C -0.0403(4) 0.5147(3) 0.3040(2) 0.0197(7) Uani 1 1 d . . . . .
C32 C 0.0003(3) 0.3890(2) 0.1343(2) 0.0166(6) Uani 1 1 d . . . . .
C33 C 0.2317(4) 0.4900(2) 0.0316(2) 0.0171(6) Uani 1 1 d . . . . .
O6 O 1.0000 1.0000 0.0000 0.092(2) Uani 1 2 d S T P . .
C34 C 1.0360(12) 0.9816(9) 0.0809(7) 0.058(4) Uani 0.464(10) 1 d D . . A 1
H34A H 0.9929 1.0476 0.1182 0.069 Uiso 0.464(10) 1 calc R . . A 1
H34B H 1.1513 0.9617 0.0697 0.069 Uiso 0.464(10) 1 calc R . . A 1
C34S C 0.9265(11) 0.9109(7) 0.0530(5) 0.057(3) Uani 0.536(10) 1 d D . . A 2
H34C H 0.8110 0.9351 0.0650 0.068 Uiso 0.536(10) 1 calc R . . A 2
H34D H 0.9670 0.8460 0.0143 0.068 Uiso 0.536(10) 1 calc R . . A 2
C35 C 0.9786(6) 0.8935(4) 0.1450(4) 0.0800(19) Uani 1 1 d D . . . .
H35A H 1.0131 0.8867 0.2048 0.120 Uiso 0.464(10) 1 calc R . . A 1
H35B H 0.8642 0.9130 0.1591 0.120 Uiso 0.464(10) 1 calc R . . A 1
H35C H 1.0232 0.8268 0.1104 0.120 Uiso 0.464(10) 1 calc R . . A 1
H35D H 0.9386 0.8399 0.1820 0.120 Uiso 0.536(10) 1 calc R . . A 2
H35E H 1.0931 0.8704 0.1314 0.120 Uiso 0.536(10) 1 calc R . . A 2
H35F H 0.9382 0.9589 0.1817 0.120 Uiso 0.536(10) 1 calc R . . 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
W P1 2.4743(7) . ?
W C29 2.028(3) . ?
W C30 2.048(3) . ?
W C31 2.047(3) . ?
W C32 2.053(3) . ?
W C33 2.054(3) . ?
P1 P2 2.1577(11) . ?
P1 N1 1.703(3) . ?
P1 C1 1.807(3) . ?
P2 N1 1.752(3) . ?
P2 C10 1.935(3) . ?
O1 C29 1.133(4) . ?
O2 C30 1.138(4) . ?
O3 C31 1.134(4) . ?
O4 C32 1.143(4) . ?
O5 C33 1.135(4) . ?
N1 C7 1.488(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.394(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.511(5) . ?
C7 C9 1.512(5) . ?
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 C11 1.546(4) . ?
C10 C17 1.531(4) . ?
C10 C23 1.539(4) . ?
C11 C12 1.402(4) . ?
C11 C16 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(4) . ?
C17 C22 1.395(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(4) . ?
C23 C28 1.393(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(4) . ?
C28 H28 0.9500 . ?
O6 C34 1.278(9) . ?
O6 C34 1.278(9) 2_775 ?
O6 C34S 1.617(9) . ?
O6 C34S 1.617(9) 2_775 ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.596(10) . ?
C34S H34C 0.9900 . ?
C34S H34D 0.9900 . ?
C34S C35 1.4978(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35D 0.9800 . ?
C35 H35E 0.9800 . ?
C35 H35F 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
C29 W P1 177.66(9) . . ?
C29 W C30 90.48(12) . . ?
C29 W C31 92.29(12) . . ?
C29 W C32 91.76(12) . . ?
C29 W C33 89.30(12) . . ?
C30 W P1 88.24(8) . . ?
C30 W C32 177.35(12) . . ?
C30 W C33 87.34(12) . . ?
C31 W P1 85.74(9) . . ?
C31 W C30 89.10(12) . . ?
C31 W C32 92.23(12) . . ?
C31 W C33 176.11(12) . . ?
C32 W P1 89.56(8) . . ?
C32 W C33 91.27(12) . . ?
C33 W P1 92.59(8) . . ?
P2 P1 W 120.99(4) . . ?
N1 P1 W 125.50(9) . . ?
N1 P1 P2 52.38(9) . . ?
N1 P1 C1 110.37(13) . . ?
C1 P1 W 113.33(9) . . ?
C1 P1 P2 120.96(9) . . ?
N1 P2 P1 50.35(8) . . ?
N1 P2 C10 107.53(12) . . ?
C10 P2 P1 116.21(10) . . ?
P1 N1 P2 77.27(11) . . ?
C7 N1 P1 125.8(2) . . ?
C7 N1 P2 124.8(2) . . ?
C2 C1 P1 120.3(2) . . ?
C2 C1 C6 119.5(3) . . ?
C6 C1 P1 118.5(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.7 . . ?
N1 C7 H7 108.9 . . ?
N1 C7 C8 109.5(2) . . ?
N1 C7 C9 108.2(3) . . ?
C8 C7 H7 108.9 . . ?
C8 C7 C9 112.5(3) . . ?
C9 C7 H7 108.9 . . ?
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 . . ?
C11 C10 P2 104.41(18) . . ?
C17 C10 P2 114.16(19) . . ?
C17 C10 C11 111.8(2) . . ?
C17 C10 C23 114.1(2) . . ?
C23 C10 P2 101.08(18) . . ?
C23 C10 C11 110.4(2) . . ?
C12 C11 C10 120.6(3) . . ?
C16 C11 C10 121.8(3) . . ?
C16 C11 C12 117.5(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C10 120.0(3) . . ?
C22 C17 C10 122.1(3) . . ?
C22 C17 C18 117.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C10 122.0(3) . . ?
C28 C23 C10 120.1(3) . . ?
C28 C23 C24 117.8(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.5(3) . . ?
C27 C28 H28 119.3 . . ?
O1 C29 W 179.4(3) . . ?
O2 C30 W 178.9(3) . . ?
O3 C31 W 177.7(3) . . ?
O4 C32 W 179.5(3) . . ?
O5 C33 W 177.5(3) . . ?
C34 O6 C34 180.0 2_775 . ?
C34S O6 C34S 180.0 2_775 . ?
O6 C34 H34A 108.0 . . ?
O6 C34 H34B 108.0 . . ?
O6 C34 C35 117.2(8) . . ?
H34A C34 H34B 107.2 . . ?
C35 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
O6 C34S H34C 110.9 . . ?
O6 C34S H34D 110.9 . . ?
H34C C34S H34D 108.9 . . ?
C35 C34S O6 104.1(5) . . ?
C35 C34S H34C 110.9 . . ?
C35 C34S H34D 110.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
C34S C35 H35D 109.5 . . ?
C34S C35 H35E 109.5 . . ?
C34S C35 H35F 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#END------------------------------------------------------------------------
