# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_fn02b2_a
_database_code_depnum_ccdc_archive 'CCDC 1424312'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;
_audit_creation_date             2014-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H17 O5 P W'
_chemical_formula_sum            'C28 H17 O5 P W'
_chemical_formula_weight         648.23
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1311(4)
_cell_length_b                   19.9977(7)
_cell_length_c                   11.6468(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.4260(11)
_cell_angle_gamma                90
_cell_volume                     2444.95(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.350
_cell_measurement_theta_min      2.813
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    4.827
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34007
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5320
_reflns_number_total             6093
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6093
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.034
_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)+(0.0174P)²+2.3527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23)
;
_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 0.77043(2) 0.24188(2) 0.24700(2) 0.01590(3) Uani 1 1 d . . . . .
P1 P 0.74349(6) 0.31585(3) 0.41034(5) 0.01558(12) Uani 1 1 d . . . . .
O1 O 0.6806(2) 0.36553(12) 0.0659(2) 0.0481(6) Uani 1 1 d . . . . .
O2 O 1.06603(19) 0.26624(10) 0.2958(2) 0.0369(5) Uani 1 1 d . . . . .
O3 O 0.8696(2) 0.11586(10) 0.41738(18) 0.0366(5) Uani 1 1 d . . . . .
O4 O 0.4817(2) 0.19477(13) 0.1812(2) 0.0495(6) Uani 1 1 d . . . . .
O5 O 0.78345(19) 0.15025(10) 0.03173(17) 0.0327(5) Uani 1 1 d . . . . .
C1 C 0.7810(2) 0.40010(12) 0.4352(2) 0.0169(5) Uani 1 1 d . . . . .
C2 C 0.7386(2) 0.43829(12) 0.5138(2) 0.0175(5) Uani 1 1 d . . . . .
H2 H 0.7617 0.4842 0.5217 0.021 Uiso 1 1 calc R . . . .
C3 C 0.6648(2) 0.41518(11) 0.5826(2) 0.0164(5) Uani 1 1 d . . . . .
C4 C 0.6254(2) 0.34886(12) 0.5751(2) 0.0169(5) Uani 1 1 d . . . . .
H4 H 0.5756 0.3359 0.6236 0.020 Uiso 1 1 calc R . . . .
C5 C 0.6525(2) 0.29974(12) 0.5024(2) 0.0165(5) Uani 1 1 d . . . . .
C6 C 0.5946(2) 0.23220(12) 0.4994(2) 0.0177(5) Uani 1 1 d . . . . .
C7 C 0.4632(2) 0.22539(13) 0.4491(2) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.4120 0.2633 0.4159 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4063(3) 0.16311(14) 0.4472(3) 0.0297(6) Uani 1 1 d . . . . .
H8 H 0.3165 0.1586 0.4121 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4805(3) 0.10792(14) 0.4964(2) 0.0309(6) Uani 1 1 d . . . . .
H9 H 0.4417 0.0656 0.4957 0.037 Uiso 1 1 calc R . . . .
C10 C 0.6109(3) 0.11453(13) 0.5464(3) 0.0289(6) Uani 1 1 d . . . . .
H10 H 0.6618 0.0766 0.5801 0.035 Uiso 1 1 calc R . . . .
C11 C 0.6684(3) 0.17615(12) 0.5480(2) 0.0234(5) Uani 1 1 d . . . . .
H11 H 0.7583 0.1802 0.5823 0.028 Uiso 1 1 calc R . . . .
C12 C 0.8608(2) 0.43269(12) 0.3711(2) 0.0178(5) Uani 1 1 d . . . . .
C13 C 0.9805(2) 0.40721(12) 0.3823(2) 0.0185(5) Uani 1 1 d . . . . .
H13 H 1.0114 0.3690 0.4317 0.022 Uiso 1 1 calc R . . . .
C14 C 1.0553(2) 0.43707(12) 0.3223(2) 0.0219(5) Uani 1 1 d . . . . .
H14 H 1.1360 0.4187 0.3289 0.026 Uiso 1 1 calc R . . . .
C15 C 1.0118(3) 0.49383(13) 0.2527(2) 0.0250(6) Uani 1 1 d . . . . .
H15 H 1.0632 0.5148 0.2124 0.030 Uiso 1 1 calc R . . . .
C16 C 0.8938(3) 0.51998(13) 0.2418(3) 0.0275(6) Uani 1 1 d . . . . .
H16 H 0.8645 0.5590 0.1942 0.033 Uiso 1 1 calc R . . . .
C17 C 0.8174(3) 0.48945(12) 0.3002(3) 0.0246(6) Uani 1 1 d . . . . .
H17 H 0.7358 0.5074 0.2917 0.030 Uiso 1 1 calc R . . . .
C18 C 0.6271(2) 0.46308(12) 0.6626(2) 0.0171(5) Uani 1 1 d . . . . .
C19 C 0.6082(2) 0.53075(12) 0.6314(2) 0.0194(5) Uani 1 1 d . . . . .
H19 H 0.6216 0.5464 0.5595 0.023 Uiso 1 1 calc R . . . .
C20 C 0.5703(2) 0.57550(12) 0.7041(2) 0.0213(5) Uani 1 1 d . . . . .
H20 H 0.5573 0.6213 0.6814 0.026 Uiso 1 1 calc R . . . .
C21 C 0.5514(2) 0.55338(13) 0.8099(2) 0.0236(5) Uani 1 1 d . . . . .
H21 H 0.5250 0.5839 0.8594 0.028 Uiso 1 1 calc R . . . .
C22 C 0.5712(2) 0.48678(13) 0.8430(2) 0.0239(5) Uani 1 1 d . . . . .
H22 H 0.5595 0.4717 0.9158 0.029 Uiso 1 1 calc R . . . .
C23 C 0.6082(2) 0.44200(12) 0.7700(2) 0.0203(5) Uani 1 1 d . . . . .
H23 H 0.6209 0.3963 0.7932 0.024 Uiso 1 1 calc R . . . .
C24 C 0.7142(3) 0.32170(14) 0.1313(2) 0.0292(6) Uani 1 1 d . . . . .
C25 C 0.9596(3) 0.26135(13) 0.2793(2) 0.0235(5) Uani 1 1 d . . . . .
C26 C 0.8312(2) 0.16196(13) 0.3593(2) 0.0221(5) Uani 1 1 d . . . . .
C27 C 0.5845(3) 0.21281(15) 0.2073(2) 0.0291(6) Uani 1 1 d . . . . .
C28 C 0.7780(2) 0.18411(13) 0.1095(2) 0.0231(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 P1 2.5054(6) . ?
W1 C24 2.048(3) . ?
W1 C25 2.049(3) . ?
W1 C26 2.033(3) . ?
W1 C27 2.049(3) . ?
W1 C28 1.999(3) . ?
P1 C1 1.737(2) . ?
P1 C5 1.732(2) . ?
O1 C24 1.140(3) . ?
O2 C25 1.140(3) . ?
O3 C26 1.139(3) . ?
O4 C27 1.140(3) . ?
O5 C28 1.149(3) . ?
C1 C2 1.390(3) . ?
C1 C12 1.487(3) . ?
C2 C3 1.403(3) . ?
C3 C4 1.391(3) . ?
C3 C18 1.490(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.492(3) . ?
C6 C7 1.389(4) . ?
C6 C11 1.393(3) . ?
C7 C8 1.394(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.379(4) . ?
C10 C11 1.386(4) . ?
C12 C13 1.392(3) . ?
C12 C17 1.392(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.385(4) . ?
C15 C16 1.379(4) . ?
C16 C17 1.394(4) . ?
C18 C19 1.399(3) . ?
C18 C23 1.400(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.390(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.388(3) . ?

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
C24 W1 P1 87.22(7) . . ?
C24 W1 C25 92.49(11) . . ?
C24 W1 C27 90.44(12) . . ?
C25 W1 P1 97.11(7) . . ?
C26 W1 P1 94.23(7) . . ?
C26 W1 C24 178.00(10) . . ?
C26 W1 C25 85.97(10) . . ?
C26 W1 C27 90.98(11) . . ?
C27 W1 P1 88.39(7) . . ?
C27 W1 C25 173.89(10) . . ?
C28 W1 P1 175.65(7) . . ?
C28 W1 C24 90.50(11) . . ?
C28 W1 C25 86.68(10) . . ?
C28 W1 C26 88.14(10) . . ?
C28 W1 C27 87.93(10) . . ?
C1 P1 W1 128.06(8) . . ?
C5 P1 W1 127.04(8) . . ?
C5 P1 C1 103.59(11) . . ?
C2 C1 P1 121.83(18) . . ?
C2 C1 C12 118.7(2) . . ?
C12 C1 P1 119.47(17) . . ?
C1 C2 C3 125.9(2) . . ?
C2 C3 C18 119.0(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 C18 120.3(2) . . ?
C3 C4 C5 125.7(2) . . ?
C4 C5 P1 122.28(18) . . ?
C4 C5 C6 118.2(2) . . ?
C6 C5 P1 119.39(17) . . ?
C7 C6 C5 119.0(2) . . ?
C7 C6 C11 119.2(2) . . ?
C11 C6 C5 121.8(2) . . ?
C6 C7 C8 120.2(3) . . ?
C9 C8 C7 120.0(3) . . ?
C10 C9 C8 119.9(3) . . ?
C9 C10 C11 120.5(3) . . ?
C10 C11 C6 120.2(3) . . ?
C13 C12 C1 120.4(2) . . ?
C17 C12 C1 120.5(2) . . ?
C17 C12 C13 119.1(2) . . ?
C14 C13 C12 120.7(2) . . ?
C15 C14 C13 119.7(2) . . ?
C16 C15 C14 120.1(2) . . ?
C15 C16 C17 120.4(2) . . ?
C12 C17 C16 119.9(2) . . ?
C19 C18 C3 120.6(2) . . ?
C19 C18 C23 118.0(2) . . ?
C23 C18 C3 121.5(2) . . ?
C20 C19 C18 121.0(2) . . ?
C19 C20 C21 120.1(2) . . ?
C22 C21 C20 119.7(2) . . ?
C21 C22 C23 120.2(2) . . ?
C22 C23 C18 121.1(2) . . ?
O1 C24 W1 178.6(3) . . ?
O2 C25 W1 173.9(2) . . ?
O3 C26 W1 175.5(2) . . ?
O4 C27 W1 176.9(2) . . ?
O5 C28 W1 179.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 P1 C1 C2 167.13(16) . . . . ?
W1 P1 C1 C12 -12.9(2) . . . . ?
W1 P1 C5 C4 -168.12(15) . . . . ?
W1 P1 C5 C6 8.3(2) . . . . ?
P1 C1 C2 C3 1.1(4) . . . . ?
P1 C1 C12 C13 -56.1(3) . . . . ?
P1 C1 C12 C17 124.6(2) . . . . ?
P1 C5 C6 C7 -110.7(2) . . . . ?
P1 C5 C6 C11 70.8(3) . . . . ?
C1 P1 C5 C4 -0.4(2) . . . . ?
C1 P1 C5 C6 176.02(19) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C2 C3 C18 -179.8(2) . . . . ?
C1 C12 C13 C14 179.6(2) . . . . ?
C1 C12 C17 C16 179.2(2) . . . . ?
C2 C1 C12 C13 123.8(3) . . . . ?
C2 C1 C12 C17 -55.5(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C18 C19 30.5(3) . . . . ?
C2 C3 C18 C23 -150.1(2) . . . . ?
C3 C4 C5 P1 0.7(4) . . . . ?
C3 C4 C5 C6 -175.8(2) . . . . ?
C3 C18 C19 C20 178.6(2) . . . . ?
C3 C18 C23 C22 -179.1(2) . . . . ?
C4 C3 C18 C19 -148.4(2) . . . . ?
C4 C3 C18 C23 31.0(3) . . . . ?
C4 C5 C6 C7 65.9(3) . . . . ?
C4 C5 C6 C11 -112.6(3) . . . . ?
C5 P1 C1 C2 -0.4(2) . . . . ?
C5 P1 C1 C12 179.56(19) . . . . ?
C5 C6 C7 C8 -178.7(2) . . . . ?
C5 C6 C11 C10 178.3(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C6 C11 C10 -0.3(4) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C6 0.3(4) . . . . ?
C11 C6 C7 C8 -0.2(4) . . . . ?
C12 C1 C2 C3 -178.8(2) . . . . ?
C12 C13 C14 C15 1.6(4) . . . . ?
C13 C12 C17 C16 -0.1(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C12 0.7(4) . . . . ?
C17 C12 C13 C14 -1.1(4) . . . . ?
C18 C3 C4 C5 178.9(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C18 C23 C22 0.4(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C18 0.5(4) . . . . ?
C23 C18 C19 C20 -0.8(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_MR15_a
_database_code_depnum_ccdc_archive 'CCDC 1424313'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 P Se'
_chemical_formula_weight         479.39

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8524(2)
_cell_length_b                   12.4381(2)
_cell_length_c                   18.8967(3)
_cell_angle_alpha                87.7967(7)
_cell_angle_beta                 89.7792(8)
_cell_angle_gamma                75.5730(6)
_cell_volume                     2240.98(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.35
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   0.3483
_exptl_transmission_factor_max   0.4077
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.761
_shelx_estimated_absorpt_T_min   0.554
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'D8 Venture, Bruker Photon CMOS Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76227
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         26.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9231
_reflns_number_gt                7511
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'Microsoft Word'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+2.2795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9231
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6902(2) 0.43582(19) 0.23668(13) 0.0127(5) Uani 1 1 d . . . . .
C2 C 0.6853(2) 0.5370(2) 0.20957(13) 0.0139(5) Uani 1 1 d . . . . .
H2 H 0.7209 0.5870 0.2365 0.017 Uiso 1 1 calc R U . . .
C3 C 0.6235(2) 0.5743(2) 0.13580(13) 0.0142(5) Uani 1 1 d . . . . .
C4 C 0.4739(2) 0.5577(2) 0.13625(13) 0.0144(5) Uani 1 1 d . . . . .
H4 H 0.3973 0.6181 0.1228 0.017 Uiso 1 1 calc R U . . .
C5 C 0.4504(3) 0.4596(2) 0.15521(13) 0.0153(5) Uani 1 1 d . . . . .
C6 C 0.3111(2) 0.4368(2) 0.16190(13) 0.0150(5) Uani 1 1 d . . . . .
C7 C 0.2027(3) 0.5136(2) 0.19474(13) 0.0180(5) Uani 1 1 d . . . . .
H7 H 0.2198 0.5793 0.2129 0.022 Uiso 1 1 calc R U . . .
C8 C 0.0709(3) 0.4939(2) 0.20072(14) 0.0221(6) Uani 1 1 d . . . . .
H8 H -0.0021 0.5456 0.2234 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0453(3) 0.3989(2) 0.17375(14) 0.0226(6) Uani 1 1 d . . . . .
H9 H -0.0454 0.3857 0.1779 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1511(3) 0.3227(2) 0.14062(14) 0.0209(6) Uani 1 1 d . . . . .
H10 H 0.1328 0.2581 0.1216 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2838(3) 0.3416(2) 0.13545(13) 0.0173(5) Uani 1 1 d . . . . .
H11 H 0.3568 0.2888 0.1136 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7595(2) 0.3915(2) 0.30497(13) 0.0148(5) Uani 1 1 d . . . . .
C13 C 0.7383(3) 0.4565(2) 0.36420(14) 0.0199(6) Uani 1 1 d . . . . .
H13 H 0.6702 0.5258 0.3624 0.024 Uiso 1 1 calc R U . . .
C14 C 0.8152(3) 0.4214(2) 0.42593(15) 0.0254(6) Uani 1 1 d . . . . .
H14 H 0.7993 0.4664 0.4661 0.030 Uiso 1 1 calc R U . . .
C15 C 0.9152(3) 0.3208(2) 0.42883(15) 0.0271(6) Uani 1 1 d . . . . .
H15 H 0.9696 0.2973 0.4706 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9356(3) 0.2546(2) 0.37059(15) 0.0252(6) Uani 1 1 d . . . . .
H16 H 1.0035 0.1853 0.3726 0.030 Uiso 1 1 calc R U . . .
C17 C 0.8577(3) 0.2887(2) 0.30941(14) 0.0200(6) Uani 1 1 d . . . . .
H17 H 0.8710 0.2419 0.2701 0.024 Uiso 1 1 calc R U . . .
C18 C 0.6264(3) 0.6916(2) 0.11061(13) 0.0152(5) Uani 1 1 d . . . . .
C19 C 0.5583(3) 0.7334(2) 0.04728(14) 0.0190(6) Uani 1 1 d . . . . .
H19 H 0.5025 0.6923 0.0248 0.023 Uiso 1 1 calc R U . . .
C20 C 0.5699(3) 0.8334(2) 0.01619(15) 0.0234(6) Uani 1 1 d . . . . .
H20 H 0.5233 0.8599 -0.0273 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6497(3) 0.8944(2) 0.04898(16) 0.0289(7) Uani 1 1 d . . . . .
H21 H 0.6589 0.9628 0.0279 0.035 Uiso 1 1 calc R U . . .
C22 C 0.7162(3) 0.8554(2) 0.11262(17) 0.0297(7) Uani 1 1 d . . . . .
H22 H 0.7695 0.8978 0.1357 0.036 Uiso 1 1 calc R U . . .
C23 C 0.7053(3) 0.7539(2) 0.14303(15) 0.0222(6) Uani 1 1 d . . . . .
H23 H 0.7525 0.7272 0.1864 0.027 Uiso 1 1 calc R U . . .
C24 C 0.7126(2) 0.3778(2) 0.09777(13) 0.0145(5) Uani 1 1 d . . . . .
C25 C 0.7116(2) 0.4887(2) 0.08437(13) 0.0134(5) Uani 1 1 d . . . . .
C26 C 0.7914(3) 0.5154(2) 0.02920(13) 0.0158(5) Uani 1 1 d . . . . .
H26 H 0.7933 0.5905 0.0196 0.019 Uiso 1 1 calc R U . . .
C27 C 0.8692(3) 0.4314(2) -0.01237(14) 0.0174(5) Uani 1 1 d . . . . .
H27 H 0.9232 0.4501 -0.0505 0.021 Uiso 1 1 calc R U . . .
C28 C 0.8687(3) 0.3222(2) 0.00107(14) 0.0187(5) Uani 1 1 d . . . . .
H28 H 0.9220 0.2660 -0.0276 0.022 Uiso 1 1 calc R U . . .
C29 C 0.7896(3) 0.2938(2) 0.05704(13) 0.0159(5) Uani 1 1 d . . . . .
H29 H 0.7885 0.2186 0.0670 0.019 Uiso 1 1 calc R U . . .
C30 C 0.3202(2) 0.00518(19) 0.26189(13) 0.0132(5) Uani 1 1 d . . . . .
C31 C 0.3233(2) 0.1037(2) 0.28605(13) 0.0131(5) Uani 1 1 d . . . . .
H31 H 0.2796 0.1697 0.2596 0.016 Uiso 1 1 calc R U . . .
C32 C 0.3971(2) 0.11126(19) 0.35646(13) 0.0128(5) Uani 1 1 d . . . . .
C33 C 0.5474(2) 0.0382(2) 0.35153(13) 0.0134(5) Uani 1 1 d . . . . .
H33 H 0.6239 0.0699 0.3600 0.016 Uiso 1 1 calc R U . . .
C34 C 0.5733(3) -0.0686(2) 0.33563(13) 0.0140(5) Uani 1 1 d . . . . .
C35 C 0.7164(2) -0.1420(2) 0.33035(13) 0.0142(5) Uani 1 1 d . . . . .
C36 C 0.8209(3) -0.1027(2) 0.29550(14) 0.0183(5) Uani 1 1 d . . . . .
H36 H 0.7978 -0.0319 0.2716 0.022 Uiso 1 1 calc R U . . .
C37 C 0.9582(3) -0.1665(2) 0.29555(15) 0.0224(6) Uani 1 1 d . . . . .
H37 H 1.0285 -0.1391 0.2717 0.027 Uiso 1 1 calc R U . . .
C38 C 0.9932(3) -0.2698(2) 0.33004(15) 0.0230(6) Uani 1 1 d . . . . .
H38 H 1.0876 -0.3127 0.3306 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8904(3) -0.3102(2) 0.36362(15) 0.0232(6) Uani 1 1 d . . . . .
H39 H 0.9143 -0.3815 0.3868 0.028 Uiso 1 1 calc R U . . .
C40 C 0.7524(3) -0.2474(2) 0.36376(14) 0.0183(5) Uani 1 1 d . . . . .
H40 H 0.6822 -0.2763 0.3866 0.022 Uiso 1 1 calc R U . . .
C41 C 0.2365(3) -0.0123(2) 0.20082(13) 0.0143(5) Uani 1 1 d . . . . .
C42 C 0.2948(3) -0.0828(2) 0.14703(14) 0.0197(6) Uani 1 1 d . . . . .
H42 H 0.3917 -0.1195 0.1483 0.024 Uiso 1 1 calc R U . . .
C43 C 0.2111(3) -0.0992(2) 0.09159(15) 0.0254(6) Uani 1 1 d . . . . .
H43 H 0.2515 -0.1463 0.0547 0.030 Uiso 1 1 calc R U . . .
C44 C 0.0694(3) -0.0476(2) 0.08952(15) 0.0243(6) Uani 1 1 d . . . . .
H44 H 0.0125 -0.0608 0.0520 0.029 Uiso 1 1 calc R U . . .
C45 C 0.0108(3) 0.0233(2) 0.14226(15) 0.0223(6) Uani 1 1 d . . . . .
H45 H -0.0863 0.0595 0.1408 0.027 Uiso 1 1 calc R U . . .
C46 C 0.0942(3) 0.0411(2) 0.19709(14) 0.0174(5) Uani 1 1 d . . . . .
H46 H 0.0538 0.0907 0.2328 0.021 Uiso 1 1 calc R U . . .
C47 C 0.3968(3) 0.2281(2) 0.37714(13) 0.0155(5) Uani 1 1 d . . . . .
C48 C 0.4802(3) 0.2393(2) 0.43442(16) 0.0270(7) Uani 1 1 d . . . . .
H48 H 0.5365 0.1746 0.4578 0.032 Uiso 1 1 calc R U . . .
C49 C 0.4828(3) 0.3425(3) 0.45791(18) 0.0328(7) Uani 1 1 d . . . . .
H49 H 0.5399 0.3482 0.4973 0.039 Uiso 1 1 calc R U . . .
C50 C 0.4030(3) 0.4366(2) 0.42444(16) 0.0318(7) Uani 1 1 d . . . . .
H50 H 0.4061 0.5078 0.4398 0.038 Uiso 1 1 calc R U . . .
C51 C 0.3188(4) 0.4274(2) 0.36860(16) 0.0402(9) Uani 1 1 d . . . . .
H51 H 0.2629 0.4927 0.3457 0.048 Uiso 1 1 calc R U . . .
C52 C 0.3142(3) 0.3238(2) 0.34505(15) 0.0284(7) Uani 1 1 d . . . . .
H52 H 0.2540 0.3188 0.3068 0.034 Uiso 1 1 calc R U . . .
C53 C 0.3189(2) -0.0567(2) 0.40091(13) 0.0146(5) Uani 1 1 d . . . . .
C54 C 0.3197(2) 0.0536(2) 0.41271(13) 0.0138(5) Uani 1 1 d . . . . .
C55 C 0.2488(3) 0.1051(2) 0.47045(13) 0.0168(5) Uani 1 1 d . . . . .
H55 H 0.2487 0.1798 0.4794 0.020 Uiso 1 1 calc R U . . .
C56 C 0.1774(3) 0.0467(2) 0.51558(14) 0.0210(6) Uani 1 1 d . . . . .
H56 H 0.1288 0.0821 0.5552 0.025 Uiso 1 1 calc R U . . .
C57 C 0.1767(3) -0.0616(2) 0.50326(14) 0.0219(6) Uani 1 1 d . . . . .
H57 H 0.1277 -0.1003 0.5344 0.026 Uiso 1 1 calc R U . . .
C58 C 0.2473(3) -0.1144(2) 0.44546(14) 0.0176(5) Uani 1 1 d . . . . .
H58 H 0.2466 -0.1889 0.4366 0.021 Uiso 1 1 calc R U . . .
P1 P 0.61439(6) 0.35463(5) 0.17572(3) 0.01337(14) Uani 1 1 d . . . . .
P2 P 0.41042(6) -0.11041(5) 0.32149(3) 0.01326(14) Uani 1 1 d . . . . .
Se1 Se 0.61174(3) 0.18998(2) 0.20126(2) 0.01959(8) Uani 1 1 d . . . . .
Se2 Se 0.41331(3) -0.27397(2) 0.29756(2) 0.01913(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.330(3) . ?
C1 C12 1.483(3) . ?
C1 P1 1.837(2) . ?
C2 C3 1.531(3) . ?
C2 H2 0.9500 . ?
C3 C18 1.524(3) . ?
C3 C4 1.539(3) . ?
C3 C25 1.563(3) . ?
C4 C5 1.332(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(3) . ?
C5 P1 1.839(2) . ?
C6 C11 1.389(4) . ?
C6 C7 1.404(3) . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 C17 1.398(3) . ?
C13 C14 1.389(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.386(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.386(3) . ?
C24 C25 1.391(3) . ?
C24 P1 1.812(3) . ?
C25 C26 1.383(3) . ?
C26 C27 1.399(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.331(3) . ?
C30 C41 1.475(3) . ?
C30 P2 1.836(2) . ?
C31 C32 1.536(3) . ?
C31 H31 0.9500 . ?
C32 C47 1.518(3) . ?
C32 C33 1.537(3) . ?
C32 C54 1.560(3) . ?
C33 C34 1.334(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.483(3) . ?
C34 P2 1.829(2) . ?
C35 C40 1.396(3) . ?
C35 C36 1.398(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.394(3) . ?
C41 C42 1.395(3) . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.383(4) . ?
C47 C48 1.394(4) . ?
C48 C49 1.380(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.370(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.371(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.386(4) . ?
C53 C54 1.400(3) . ?
C53 P2 1.811(3) . ?
C54 C55 1.384(3) . ?
C55 C56 1.397(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.389(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
P1 Se1 2.0924(7) . ?
P2 Se2 2.0943(7) . ?

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
C2 C1 C12 123.7(2) . . ?
C2 C1 P1 111.64(19) . . ?
C12 C1 P1 124.46(18) . . ?
C1 C2 C3 121.2(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C18 C3 C2 115.9(2) . . ?
C18 C3 C4 111.97(19) . . ?
C2 C3 C4 106.5(2) . . ?
C18 C3 C25 109.5(2) . . ?
C2 C3 C25 105.28(18) . . ?
C4 C3 C25 107.11(19) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 125.2(2) . . ?
C4 C5 P1 111.76(18) . . ?
C6 C5 P1 123.02(18) . . ?
C11 C6 C7 119.1(2) . . ?
C11 C6 C5 121.5(2) . . ?
C7 C6 C5 119.4(2) . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C6 120.7(2) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C13 C12 C17 118.5(2) . . ?
C13 C12 C1 120.3(2) . . ?
C17 C12 C1 120.8(2) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C23 C18 C19 118.1(2) . . ?
C23 C18 C3 123.6(2) . . ?
C19 C18 C3 118.0(2) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.7(3) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C29 C24 C25 122.0(2) . . ?
C29 C24 P1 124.24(19) . . ?
C25 C24 P1 113.64(18) . . ?
C26 C25 C24 118.7(2) . . ?
C26 C25 C3 124.6(2) . . ?
C24 C25 C3 116.6(2) . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 118.6(2) . . ?
C24 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C31 C30 C41 125.2(2) . . ?
C31 C30 P2 112.37(18) . . ?
C41 C30 P2 121.79(17) . . ?
C30 C31 C32 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C47 C32 C31 115.2(2) . . ?
C47 C32 C33 111.1(2) . . ?
C31 C32 C33 107.20(19) . . ?
C47 C32 C54 111.1(2) . . ?
C31 C32 C54 104.76(19) . . ?
C33 C32 C54 106.88(19) . . ?
C34 C33 C32 121.7(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 123.5(2) . . ?
C33 C34 P2 111.18(18) . . ?
C35 C34 P2 125.33(18) . . ?
C40 C35 C36 118.7(2) . . ?
C40 C35 C34 121.4(2) . . ?
C36 C35 C34 119.7(2) . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C35 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C46 C41 C42 118.7(2) . . ?
C46 C41 C30 119.4(2) . . ?
C42 C41 C30 121.9(2) . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 119.8(2) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.7(2) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C41 121.2(2) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C52 C47 C48 117.9(2) . . ?
C52 C47 C32 124.3(2) . . ?
C48 C47 C32 117.7(2) . . ?
C49 C48 C47 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C48 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 119.6(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.9(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C47 C52 C51 120.2(3) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C58 C53 C54 121.3(2) . . ?
C58 C53 P2 124.9(2) . . ?
C54 C53 P2 113.76(18) . . ?
C55 C54 C53 119.1(2) . . ?
C55 C54 C32 124.6(2) . . ?
C53 C54 C32 116.3(2) . . ?
C54 C55 C56 119.6(2) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 120.8(2) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 120.2(2) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C53 C58 C57 119.0(2) . . ?
C53 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C24 P1 C1 97.43(11) . . ?
C24 P1 C5 98.41(11) . . ?
C1 P1 C5 97.88(11) . . ?
C24 P1 Se1 116.60(8) . . ?
C1 P1 Se1 121.17(8) . . ?
C5 P1 Se1 120.49(8) . . ?
C53 P2 C34 98.73(11) . . ?
C53 P2 C30 95.97(11) . . ?
C34 P2 C30 99.16(11) . . ?
C53 P2 Se2 117.13(9) . . ?
C34 P2 Se2 121.05(8) . . ?
C30 P2 Se2 119.88(8) . . ?

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
C12 C1 C2 C3 174.6(2) . . . . ?
P1 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C18 -179.1(2) . . . . ?
C1 C2 C3 C4 55.6(3) . . . . ?
C1 C2 C3 C25 -57.9(3) . . . . ?
C18 C3 C4 C5 178.5(2) . . . . ?
C2 C3 C4 C5 -53.8(3) . . . . ?
C25 C3 C4 C5 58.4(3) . . . . ?
C3 C4 C5 C6 175.8(2) . . . . ?
C3 C4 C5 P1 -2.1(3) . . . . ?
C4 C5 C6 C11 135.9(3) . . . . ?
P1 C5 C6 C11 -46.4(3) . . . . ?
C4 C5 C6 C7 -43.0(4) . . . . ?
P1 C5 C6 C7 134.7(2) . . . . ?
C11 C6 C7 C8 0.3(4) . . . . ?
C5 C6 C7 C8 179.3(2) . . . . ?
C6 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C6 -1.2(4) . . . . ?
C7 C6 C11 C10 0.6(4) . . . . ?
C5 C6 C11 C10 -178.4(2) . . . . ?
C2 C1 C12 C13 45.3(4) . . . . ?
P1 C1 C12 C13 -140.3(2) . . . . ?
C2 C1 C12 C17 -128.3(3) . . . . ?
P1 C1 C12 C17 46.1(3) . . . . ?
C17 C12 C13 C14 1.5(4) . . . . ?
C1 C12 C13 C14 -172.2(2) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C12 1.4(4) . . . . ?
C13 C12 C17 C16 -2.4(4) . . . . ?
C1 C12 C17 C16 171.3(2) . . . . ?
C2 C3 C18 C23 13.9(3) . . . . ?
C4 C3 C18 C23 136.4(3) . . . . ?
C25 C3 C18 C23 -105.0(3) . . . . ?
C2 C3 C18 C19 -173.4(2) . . . . ?
C4 C3 C18 C19 -50.9(3) . . . . ?
C25 C3 C18 C19 67.7(3) . . . . ?
C23 C18 C19 C20 1.0(4) . . . . ?
C3 C18 C19 C20 -172.1(2) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C19 C18 C23 C22 -0.2(4) . . . . ?
C3 C18 C23 C22 172.5(3) . . . . ?
C21 C22 C23 C18 -1.0(4) . . . . ?
C29 C24 C25 C26 -0.8(4) . . . . ?
P1 C24 C25 C26 175.42(18) . . . . ?
C29 C24 C25 C3 -178.3(2) . . . . ?
P1 C24 C25 C3 -2.1(3) . . . . ?
C18 C3 C25 C26 6.3(3) . . . . ?
C2 C3 C25 C26 -119.0(2) . . . . ?
C4 C3 C25 C26 127.9(2) . . . . ?
C18 C3 C25 C24 -176.3(2) . . . . ?
C2 C3 C25 C24 58.4(3) . . . . ?
C4 C3 C25 C24 -54.7(3) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C3 C25 C26 C27 178.3(2) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C25 C24 C29 C28 0.2(4) . . . . ?
P1 C24 C29 C28 -175.57(19) . . . . ?
C27 C28 C29 C24 0.2(4) . . . . ?
C41 C30 C31 C32 170.9(2) . . . . ?
P2 C30 C31 C32 0.2(3) . . . . ?
C30 C31 C32 C47 178.4(2) . . . . ?
C30 C31 C32 C33 54.1(3) . . . . ?
C30 C31 C32 C54 -59.2(3) . . . . ?
C47 C32 C33 C34 178.5(2) . . . . ?
C31 C32 C33 C34 -54.8(3) . . . . ?
C54 C32 C33 C34 57.1(3) . . . . ?
C32 C33 C34 C35 -180.0(2) . . . . ?
C32 C33 C34 P2 0.1(3) . . . . ?
C33 C34 C35 C40 132.1(3) . . . . ?
P2 C34 C35 C40 -48.0(3) . . . . ?
C33 C34 C35 C36 -43.4(4) . . . . ?
P2 C34 C35 C36 136.6(2) . . . . ?
C40 C35 C36 C37 -1.4(4) . . . . ?
C34 C35 C36 C37 174.2(2) . . . . ?
C35 C36 C37 C38 0.0(4) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
C38 C39 C40 C35 -0.6(4) . . . . ?
C36 C35 C40 C39 1.7(4) . . . . ?
C34 C35 C40 C39 -173.8(2) . . . . ?
C31 C30 C41 C46 -50.1(4) . . . . ?
P2 C30 C41 C46 119.8(2) . . . . ?
C31 C30 C41 C42 131.3(3) . . . . ?
P2 C30 C41 C42 -58.9(3) . . . . ?
C46 C41 C42 C43 -0.5(4) . . . . ?
C30 C41 C42 C43 178.2(2) . . . . ?
C41 C42 C43 C44 -1.0(4) . . . . ?
C42 C43 C44 C45 1.6(4) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C45 C46 C41 -0.9(4) . . . . ?
C42 C41 C46 C45 1.5(4) . . . . ?
C30 C41 C46 C45 -177.2(2) . . . . ?
C31 C32 C47 C52 13.0(4) . . . . ?
C33 C32 C47 C52 135.2(3) . . . . ?
C54 C32 C47 C52 -106.0(3) . . . . ?
C31 C32 C47 C48 -170.2(2) . . . . ?
C33 C32 C47 C48 -48.1(3) . . . . ?
C54 C32 C47 C48 70.8(3) . . . . ?
C52 C47 C48 C49 -1.1(4) . . . . ?
C32 C47 C48 C49 -178.1(3) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C48 C49 C50 C51 1.4(5) . . . . ?
C49 C50 C51 C52 -0.6(5) . . . . ?
C48 C47 C52 C51 1.9(4) . . . . ?
C32 C47 C52 C51 178.7(3) . . . . ?
C50 C51 C52 C47 -1.1(5) . . . . ?
C58 C53 C54 C55 0.7(4) . . . . ?
P2 C53 C54 C55 177.73(18) . . . . ?
C58 C53 C54 C32 -176.7(2) . . . . ?
P2 C53 C54 C32 0.3(3) . . . . ?
C47 C32 C54 C55 5.6(3) . . . . ?
C31 C32 C54 C55 -119.5(2) . . . . ?
C33 C32 C54 C55 127.0(2) . . . . ?
C47 C32 C54 C53 -177.2(2) . . . . ?
C31 C32 C54 C53 57.8(3) . . . . ?
C33 C32 C54 C53 -55.8(3) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C32 C54 C55 C56 176.9(2) . . . . ?
C54 C55 C56 C57 0.0(4) . . . . ?
C55 C56 C57 C58 0.0(4) . . . . ?
C54 C53 C58 C57 -0.7(4) . . . . ?
P2 C53 C58 C57 -177.44(19) . . . . ?
C56 C57 C58 C53 0.4(4) . . . . ?
C29 C24 P1 C1 127.4(2) . . . . ?
C25 C24 P1 C1 -48.7(2) . . . . ?
C29 C24 P1 C5 -133.4(2) . . . . ?
C25 C24 P1 C5 50.4(2) . . . . ?
C29 C24 P1 Se1 -3.1(2) . . . . ?
C25 C24 P1 Se1 -179.19(15) . . . . ?
C2 C1 P1 C24 50.69(19) . . . . ?
C12 C1 P1 C24 -124.3(2) . . . . ?
C2 C1 P1 C5 -48.9(2) . . . . ?
C12 C1 P1 C5 136.0(2) . . . . ?
C2 C1 P1 Se1 178.05(14) . . . . ?
C12 C1 P1 Se1 3.0(2) . . . . ?
C4 C5 P1 C24 -48.5(2) . . . . ?
C6 C5 P1 C24 133.5(2) . . . . ?
C4 C5 P1 C1 50.2(2) . . . . ?
C6 C5 P1 C1 -127.7(2) . . . . ?
C4 C5 P1 Se1 -176.32(16) . . . . ?
C6 C5 P1 Se1 5.7(2) . . . . ?
C58 C53 P2 C34 -133.8(2) . . . . ?
C54 C53 P2 C34 49.24(19) . . . . ?
C58 C53 P2 C30 125.9(2) . . . . ?
C54 C53 P2 C30 -51.01(19) . . . . ?
C58 C53 P2 Se2 -2.1(2) . . . . ?
C54 C53 P2 Se2 -179.07(14) . . . . ?
C33 C34 P2 C53 -49.7(2) . . . . ?
C35 C34 P2 C53 130.4(2) . . . . ?
C33 C34 P2 C30 47.9(2) . . . . ?
C35 C34 P2 C30 -132.0(2) . . . . ?
C33 C34 P2 Se2 -178.78(15) . . . . ?
C35 C34 P2 Se2 1.3(2) . . . . ?
C31 C30 P2 C53 51.4(2) . . . . ?
C41 C30 P2 C53 -119.7(2) . . . . ?
C31 C30 P2 C34 -48.5(2) . . . . ?
C41 C30 P2 C34 140.5(2) . . . . ?
C31 C30 P2 Se2 177.49(15) . . . . ?
C41 C30 P2 Se2 6.4(2) . . . . ?

_refine_diff_density_max         0.754
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1424314'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H21 O5 P W'
_chemical_formula_weight         724.33

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5473(2)
_cell_length_b                   12.8913(2)
_cell_length_c                   19.8913(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.46
_cell_angle_gamma                90
_cell_volume                     2891.29(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      44.17

_exptl_crystal_description       chunk
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   0.5616
_exptl_transmission_factor_max   0.7487
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    4.092
_shelx_estimated_absorpt_T_min   0.5616
_shelx_estimated_absorpt_T_max   0.7487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 SADABS - Bruker/Siemens area detector absorption
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Photon CMOS Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            141247
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.400
_diffrn_reflns_theta_max         44.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22892
_reflns_number_gt                18773
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'X-STEP32, Microsoft Word'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+2.3835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22892
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.09475(11) 0.34005(10) 0.14379(7) 0.01223(18) Uani 1 1 d . . . . .
C2 C 1.09700(11) 0.44074(11) 0.12820(7) 0.01289(19) Uani 1 1 d . . . . .
H2 H 1.1552 0.4653 0.1064 0.015 Uiso 1 1 calc R U . . .
C3 C 1.00547(11) 0.51657(10) 0.14552(7) 0.01240(18) Uani 1 1 d . . . . .
C4 C 1.01230(11) 0.50549(10) 0.22289(7) 0.01267(18) Uani 1 1 d . . . . .
H4 H 1.0259 0.5636 0.2512 0.015 Uiso 1 1 calc R U . . .
C5 C 0.99879(11) 0.41232(10) 0.24972(7) 0.01198(18) Uani 1 1 d . . . . .
C6 C 1.00695(12) 0.39408(11) 0.32408(7) 0.01287(19) Uani 1 1 d . . . . .
C7 C 0.90837(16) 0.40503(18) 0.35312(9) 0.0261(3) Uani 1 1 d . . . . .
H7 H 0.8351 0.4211 0.3252 0.031 Uiso 1 1 calc R U . . .
C8 C 0.91856(19) 0.39214(19) 0.42378(10) 0.0313(4) Uani 1 1 d . . . . .
H8 H 0.8523 0.4003 0.4428 0.038 Uiso 1 1 calc R U . . .
C9 C 1.02689(19) 0.36719(15) 0.46551(9) 0.0248(3) Uani 1 1 d . . . . .
H9 H 1.0334 0.3583 0.5126 0.030 Uiso 1 1 calc R U . . .
C10 C 1.12535(16) 0.35548(14) 0.43735(8) 0.0210(3) Uani 1 1 d . . . . .
H10 H 1.1982 0.3386 0.4655 0.025 Uiso 1 1 calc R U . . .
C11 C 1.11605(13) 0.36884(12) 0.36685(8) 0.0173(2) Uani 1 1 d . . . . .
H11 H 1.1827 0.3609 0.3482 0.021 Uiso 1 1 calc R U . . .
C12 C 1.18698(11) 0.26717(11) 0.13109(7) 0.01259(18) Uani 1 1 d . . . . .
C13 C 1.15845(13) 0.17592(12) 0.09334(8) 0.0160(2) Uani 1 1 d . . . . .
H13 H 1.0793 0.1583 0.0769 0.019 Uiso 1 1 calc R U . . .
C14 C 1.24729(15) 0.11109(12) 0.08010(9) 0.0188(2) Uani 1 1 d . . . . .
H14 H 1.2273 0.0505 0.0549 0.023 Uiso 1 1 calc R U . . .
C15 C 1.36602(14) 0.13670(13) 0.10447(9) 0.0199(3) Uani 1 1 d . . . . .
H15 H 1.4254 0.0929 0.0962 0.024 Uiso 1 1 calc R U . . .
C16 C 1.39517(14) 0.22776(14) 0.14107(10) 0.0218(3) Uani 1 1 d . . . . .
H16 H 1.4744 0.2459 0.1566 0.026 Uiso 1 1 calc R U . . .
C17 C 1.30631(13) 0.29250(12) 0.15479(8) 0.0180(2) Uani 1 1 d . . . . .
H17 H 1.3268 0.3531 0.1799 0.022 Uiso 1 1 calc R U . . .
C18 C 1.02669(12) 0.62641(11) 0.12251(7) 0.01353(18) Uani 1 1 d . . . . .
C23 C 1.06023(15) 0.64166(12) 0.05976(8) 0.0176(2) Uani 1 1 d . . . . .
H23 H 1.0716 0.5845 0.0334 0.021 Uiso 1 1 calc R U . . .
C22 C 1.07682(16) 0.74067(13) 0.03616(8) 0.0203(3) Uani 1 1 d . . . . .
H22 H 1.0991 0.7491 -0.0057 0.024 Uiso 1 1 calc R U . . .
C21 C 1.06053(17) 0.82721(13) 0.07447(9) 0.0216(3) Uani 1 1 d . . . . .
H21 H 1.0723 0.8935 0.0588 0.026 Uiso 1 1 calc R U . . .
C20 C 1.0265(2) 0.81337(13) 0.13635(10) 0.0266(4) Uani 1 1 d . . . . .
H20 H 1.0151 0.8709 0.1624 0.032 Uiso 1 1 calc R U . . .
C19 C 1.00901(18) 0.71404(13) 0.16017(9) 0.0231(3) Uani 1 1 d . . . . .
H19 H 0.9853 0.7061 0.2017 0.028 Uiso 1 1 calc R U . . .
C24 C 0.85553(11) 0.37189(11) 0.12482(7) 0.01303(18) Uani 1 1 d . . . . .
C25 C 0.88193(12) 0.47446(11) 0.10936(7) 0.01337(19) Uani 1 1 d . . . . .
C26 C 0.79829(14) 0.53243(13) 0.06380(8) 0.0187(2) Uani 1 1 d . . . . .
H26 H 0.8147 0.6006 0.0537 0.022 Uiso 1 1 calc R U . . .
C27 C 0.68912(14) 0.48751(14) 0.03316(9) 0.0229(3) Uani 1 1 d . . . . .
H27 H 0.6333 0.5262 0.0026 0.028 Uiso 1 1 calc R U . . .
C28 C 0.66347(14) 0.38586(14) 0.04794(9) 0.0215(3) Uani 1 1 d . . . . .
H28 H 0.5910 0.3566 0.0272 0.026 Uiso 1 1 calc R U . . .
C29 C 0.74688(12) 0.32778(12) 0.09407(8) 0.0163(2) Uani 1 1 d . . . . .
H29 H 0.7299 0.2598 0.1043 0.020 Uiso 1 1 calc R U . . .
C30 C 0.89545(14) 0.07737(11) 0.12589(8) 0.0164(2) Uani 1 1 d . . . . .
C31 C 1.11711(14) 0.08656(16) 0.23676(10) 0.0242(3) Uani 1 1 d . . . . .
C32 C 0.90897(14) -0.02121(12) 0.25341(8) 0.0175(2) Uani 1 1 d . . . . .
C33 C 0.9732(2) 0.14901(15) 0.33050(9) 0.0274(4) Uani 1 1 d . . . . .
C34 C 0.76760(14) 0.15463(13) 0.22439(10) 0.0208(3) Uani 1 1 d . . . . .
O1 O 0.86699(14) 0.04793(11) 0.07030(7) 0.0266(3) Uani 1 1 d . . . . .
O2 O 1.21418(12) 0.06212(17) 0.24749(10) 0.0440(5) Uani 1 1 d . . . . .
O3 O 0.88931(15) -0.10440(11) 0.26948(8) 0.0280(3) Uani 1 1 d . . . . .
O4 O 0.9861(2) 0.14814(15) 0.38867(8) 0.0538(6) Uani 1 1 d . . . . .
O5 O 0.66988(13) 0.16684(14) 0.22533(11) 0.0389(4) Uani 1 1 d . . . . .
P1 P 0.97268(3) 0.30535(3) 0.18666(2) 0.01063(5) Uani 1 1 d . . . . .
W1 W 0.94020(2) 0.12305(2) 0.22558(2) 0.01098(1) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3361(19) . ?
C1 C12 1.4821(18) . ?
C1 P1 1.8528(13) . ?
C2 C3 1.5325(18) . ?
C2 H2 0.9300 . ?
C3 C18 1.5241(19) . ?
C3 C4 1.5307(18) . ?
C3 C25 1.5506(19) . ?
C4 C5 1.3370(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.4806(19) . ?
C5 P1 1.8445(13) . ?
C6 C7 1.390(2) . ?
C6 C11 1.398(2) . ?
C7 C8 1.395(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.3955(19) . ?
C12 C13 1.396(2) . ?
C13 C14 1.392(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.395(2) . ?
C18 C23 1.3982(19) . ?
C23 C22 1.387(2) . ?
C23 H23 0.9300 . ?
C22 C21 1.387(2) . ?
C22 H22 0.9300 . ?
C21 C20 1.382(2) . ?
C21 H21 0.9300 . ?
C20 C19 1.395(2) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C24 C29 1.3930(19) . ?
C24 C25 1.406(2) . ?
C24 P1 1.8333(13) . ?
C25 C26 1.391(2) . ?
C26 C27 1.402(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O1 1.1480(19) . ?
C30 W1 2.0258(15) . ?
C31 O2 1.139(2) . ?
C31 W1 2.0610(16) . ?
C32 O3 1.156(2) . ?
C32 W1 1.9952(15) . ?
C33 O4 1.135(2) . ?
C33 W1 2.0662(18) . ?
C34 O5 1.144(2) . ?
C34 W1 2.0293(15) . ?
P1 W1 2.5276(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C12 121.71(12) . . ?
C2 C1 P1 113.34(9) . . ?
C12 C1 P1 124.84(10) . . ?
C1 C2 C3 121.24(12) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C18 C3 C4 114.33(11) . . ?
C18 C3 C2 111.21(11) . . ?
C4 C3 C2 106.14(11) . . ?
C18 C3 C25 112.17(11) . . ?
C4 C3 C25 106.04(10) . . ?
C2 C3 C25 106.41(11) . . ?
C5 C4 C3 120.00(12) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 123.62(12) . . ?
C4 C5 P1 114.60(10) . . ?
C6 C5 P1 121.76(10) . . ?
C7 C6 C11 118.81(14) . . ?
C7 C6 C5 121.17(13) . . ?
C11 C6 C5 119.98(12) . . ?
C6 C7 C8 120.52(16) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 120.12(16) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.00(15) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.23(16) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 120.31(14) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C17 C12 C13 118.69(12) . . ?
C17 C12 C1 119.18(12) . . ?
C13 C12 C1 122.06(12) . . ?
C14 C13 C12 120.64(14) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.17(15) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.60(13) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.32(14) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.56(14) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 117.81(13) . . ?
C19 C18 C3 122.65(12) . . ?
C23 C18 C3 119.48(12) . . ?
C22 C23 C18 121.09(14) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C21 C22 C23 120.61(14) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C20 C21 C22 118.94(15) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C20 C19 120.71(15) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C18 C19 C20 120.82(14) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C29 C24 C25 120.34(13) . . ?
C29 C24 P1 124.61(11) . . ?
C25 C24 P1 115.05(10) . . ?
C26 C25 C24 119.67(13) . . ?
C26 C25 C3 123.65(13) . . ?
C24 C25 C3 116.69(11) . . ?
C25 C26 C27 119.62(15) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.71(14) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.79(15) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 119.87(15) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
O1 C30 W1 176.85(14) . . ?
O2 C31 W1 174.58(16) . . ?
O3 C32 W1 179.07(15) . . ?
O4 C33 W1 169.61(17) . . ?
O5 C34 W1 176.02(16) . . ?
C24 P1 C5 95.46(6) . . ?
C24 P1 C1 95.90(6) . . ?
C5 P1 C1 95.94(6) . . ?
C24 P1 W1 120.25(5) . . ?
C5 P1 W1 120.01(4) . . ?
C1 P1 W1 122.91(4) . . ?
C32 W1 C30 88.71(6) . . ?
C32 W1 C34 87.39(6) . . ?
C30 W1 C34 90.25(7) . . ?
C32 W1 C31 89.52(7) . . ?
C30 W1 C31 94.41(7) . . ?
C34 W1 C31 174.35(7) . . ?
C32 W1 C33 82.87(7) . . ?
C30 W1 C33 171.22(6) . . ?
C34 W1 C33 86.92(9) . . ?
C31 W1 C33 88.00(9) . . ?
C32 W1 P1 177.80(5) . . ?
C30 W1 P1 89.64(4) . . ?
C34 W1 P1 91.16(5) . . ?
C31 W1 P1 92.07(5) . . ?
C33 W1 P1 98.71(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C1 C2 C3 -176.28(12) . . . . ?
P1 C1 C2 C3 0.16(17) . . . . ?
C1 C2 C3 C18 -179.90(12) . . . . ?
C1 C2 C3 C4 55.18(16) . . . . ?
C1 C2 C3 C25 -57.47(16) . . . . ?
C18 C3 C4 C5 -178.00(12) . . . . ?
C2 C3 C4 C5 -55.03(15) . . . . ?
C25 C3 C4 C5 57.88(15) . . . . ?
C3 C4 C5 C6 178.46(12) . . . . ?
C3 C4 C5 P1 0.04(16) . . . . ?
C4 C5 C6 C7 87.1(2) . . . . ?
P1 C5 C6 C7 -94.54(17) . . . . ?
C4 C5 C6 C11 -90.62(18) . . . . ?
P1 C5 C6 C11 87.69(15) . . . . ?
C11 C6 C7 C8 0.7(3) . . . . ?
C5 C6 C7 C8 -177.11(19) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C7 C6 C11 C10 -0.3(2) . . . . ?
C5 C6 C11 C10 177.52(14) . . . . ?
C2 C1 C12 C17 50.50(19) . . . . ?
P1 C1 C12 C17 -125.52(13) . . . . ?
C2 C1 C12 C13 -126.49(15) . . . . ?
P1 C1 C12 C13 57.48(18) . . . . ?
C17 C12 C13 C14 0.5(2) . . . . ?
C1 C12 C13 C14 177.54(14) . . . . ?
C12 C13 C14 C15 0.0(2) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C15 C16 C17 C12 -0.9(3) . . . . ?
C13 C12 C17 C16 -0.1(2) . . . . ?
C1 C12 C17 C16 -177.19(15) . . . . ?
C4 C3 C18 C19 -23.2(2) . . . . ?
C2 C3 C18 C19 -143.41(15) . . . . ?
C25 C3 C18 C19 97.55(17) . . . . ?
C4 C3 C18 C23 159.67(13) . . . . ?
C2 C3 C18 C23 39.49(18) . . . . ?
C25 C3 C18 C23 -79.55(16) . . . . ?
C19 C18 C23 C22 0.8(2) . . . . ?
C3 C18 C23 C22 178.03(15) . . . . ?
C18 C23 C22 C21 0.0(3) . . . . ?
C23 C22 C21 C20 -0.6(3) . . . . ?
C22 C21 C20 C19 0.2(3) . . . . ?
C23 C18 C19 C20 -1.1(3) . . . . ?
C3 C18 C19 C20 -178.29(17) . . . . ?
C21 C20 C19 C18 0.7(3) . . . . ?
C29 C24 C25 C26 0.9(2) . . . . ?
P1 C24 C25 C26 -179.03(11) . . . . ?
C29 C24 C25 C3 -179.42(12) . . . . ?
P1 C24 C25 C3 0.70(15) . . . . ?
C18 C3 C25 C26 -2.94(18) . . . . ?
C4 C3 C25 C26 122.52(14) . . . . ?
C2 C3 C25 C26 -124.76(14) . . . . ?
C18 C3 C25 C24 177.35(11) . . . . ?
C4 C3 C25 C24 -57.19(14) . . . . ?
C2 C3 C25 C24 55.53(15) . . . . ?
C24 C25 C26 C27 -0.8(2) . . . . ?
C3 C25 C26 C27 179.54(14) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C25 C24 C29 C28 -0.3(2) . . . . ?
P1 C24 C29 C28 179.52(12) . . . . ?
C27 C28 C29 C24 -0.3(2) . . . . ?
C29 C24 P1 C5 -132.10(12) . . . . ?
C25 C24 P1 C5 47.77(11) . . . . ?
C29 C24 P1 C1 131.33(13) . . . . ?
C25 C24 P1 C1 -48.80(11) . . . . ?
C29 C24 P1 W1 -2.50(14) . . . . ?
C25 C24 P1 W1 177.37(8) . . . . ?
C4 C5 P1 C24 -48.91(11) . . . . ?
C6 C5 P1 C24 132.64(11) . . . . ?
C4 C5 P1 C1 47.62(11) . . . . ?
C6 C5 P1 C1 -130.83(11) . . . . ?
C4 C5 P1 W1 -178.67(8) . . . . ?
C6 C5 P1 W1 2.88(12) . . . . ?
C2 C1 P1 C24 48.72(11) . . . . ?
C12 C1 P1 C24 -134.96(12) . . . . ?
C2 C1 P1 C5 -47.41(11) . . . . ?
C12 C1 P1 C5 128.90(12) . . . . ?
C2 C1 P1 W1 -179.20(8) . . . . ?
C12 C1 P1 W1 -2.89(13) . . . . ?

_refine_diff_density_max         4.542
_refine_diff_density_min         -2.512
_refine_diff_density_rms         0.156

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_FN02B
_database_code_depnum_ccdc_archive 'CCDC 1424399'
_audit_update_record             
;
2015-09-15 deposited with the CCDC.
2015-11-03 downloaded from the CCDC.
;
_audit_creation_date             2014-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014/6

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H34 O4 P2 W, 2(C2 H3 N)'
_chemical_formula_sum            'C54 H40 N2 O4 P2 W'
_chemical_formula_weight         1026.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   29.1358(14)
_cell_length_b                   11.5350(6)
_cell_length_c                   15.4712(7)
_cell_angle_alpha                90
_cell_angle_beta                 119.7420(10)
_cell_angle_gamma                90
_cell_volume                     4514.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.312
_cell_measurement_theta_min      2.697
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.8456.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32070
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         2.635
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                9315
_reflns_number_total             9939
_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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.971
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+1.1400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0679
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.40742(2) 0.78092(2) 0.04613(2) 0.01006(6) Uani 1 1 d . . . . .
P1 P 0.48205(6) 0.72685(13) 0.01852(11) 0.0143(3) Uani 1 1 d . . . . .
P2 P 0.48076(6) 0.83942(13) 0.21376(10) 0.0134(3) Uani 1 1 d . . . . .
O1 O 0.38535(19) 1.0342(4) -0.0457(3) 0.0295(11) Uani 1 1 d . . . . .
O2 O 0.3181(2) 0.7246(4) -0.1710(3) 0.0267(11) Uani 1 1 d . . . . .
O3 O 0.39130(19) 0.5217(4) 0.0924(3) 0.0266(10) Uani 1 1 d . . . . .
O4 O 0.31913(19) 0.8203(5) 0.1033(4) 0.0319(11) Uani 1 1 d . . . . .
C1 C 0.5431(2) 0.7949(5) 0.0626(4) 0.0137(11) Uani 1 1 d . . . . .
C2 C 0.5878(2) 0.7331(5) 0.0793(4) 0.0157(12) Uani 1 1 d . . . . .
H2 H 0.6199 0.7754 0.1039 0.019 Uiso 1 1 calc R . . . .
C3 C 0.5897(2) 0.6145(5) 0.0629(4) 0.0167(12) Uani 1 1 d . . . . .
C4 C 0.5435(2) 0.5479(5) 0.0177(4) 0.0168(12) Uani 1 1 d . . . . .
H4 H 0.5471 0.4688 0.0049 0.020 Uiso 1 1 calc R . . . .
C5 C 0.4931(2) 0.5870(5) -0.0100(4) 0.0152(11) Uani 1 1 d . . . . .
C6 C 0.4481(2) 0.5064(5) -0.0641(4) 0.0162(12) Uani 1 1 d . . . . .
C7 C 0.4472(3) 0.3968(6) -0.0286(5) 0.0256(14) Uani 1 1 d . . . . .
H7 H 0.4754 0.3730 0.0342 0.031 Uiso 1 1 calc R . . . .
C8 C 0.4055(3) 0.3209(6) -0.0837(5) 0.0309(16) Uani 1 1 d . . . . .
H8 H 0.4054 0.2460 -0.0581 0.037 Uiso 1 1 calc R . . . .
C9 C 0.3640(3) 0.3542(6) -0.1759(5) 0.0317(16) Uani 1 1 d . . . . .
H9 H 0.3355 0.3025 -0.2137 0.038 Uiso 1 1 calc R . . . .
C10 C 0.3647(3) 0.4639(6) -0.2120(5) 0.0269(15) Uani 1 1 d . . . . .
H10 H 0.3366 0.4870 -0.2752 0.032 Uiso 1 1 calc R . . . .
C11 C 0.4059(2) 0.5407(6) -0.1570(4) 0.0185(12) Uani 1 1 d . . . . .
H11 H 0.4055 0.6161 -0.1822 0.022 Uiso 1 1 calc R . . . .
C12 C 0.5487(2) 0.9221(5) 0.0826(4) 0.0152(11) Uani 1 1 d . . . . .
C13 C 0.5120(2) 0.9980(5) 0.0121(4) 0.0159(12) Uani 1 1 d . . . . .
H13 H 0.4817 0.9685 -0.0450 0.019 Uiso 1 1 calc R . . . .
C14 C 0.5200(3) 1.1178(5) 0.0254(5) 0.0225(13) Uani 1 1 d . . . . .
H14 H 0.4951 1.1694 -0.0231 0.027 Uiso 1 1 calc R . . . .
C15 C 0.5636(3) 1.1616(6) 0.1085(5) 0.0269(14) Uani 1 1 d . . . . .
H15 H 0.5690 1.2430 0.1170 0.032 Uiso 1 1 calc R . . . .
C16 C 0.5998(3) 1.0859(6) 0.1798(5) 0.0238(14) Uani 1 1 d . . . . .
H16 H 0.6297 1.1158 0.2375 0.029 Uiso 1 1 calc R . . . .
C17 C 0.5923(2) 0.9656(6) 0.1670(4) 0.0192(12) Uani 1 1 d . . . . .
H17 H 0.6169 0.9142 0.2160 0.023 Uiso 1 1 calc R . . . .
C18 C 0.6413(2) 0.5575(5) 0.0940(4) 0.0191(13) Uani 1 1 d . . . . .
C19 C 0.6873(2) 0.5947(6) 0.1819(4) 0.0205(13) Uani 1 1 d . . . . .
H19 H 0.6853 0.6580 0.2191 0.025 Uiso 1 1 calc R . . . .
C20 C 0.7352(4) 0.5386(8) 0.2134(6) 0.024(2) Uani 1 1 d . . . . .
H20 H 0.7659 0.5643 0.2719 0.029 Uiso 1 1 calc R . . . .
C21 C 0.7388(3) 0.4459(6) 0.1606(5) 0.0266(14) Uani 1 1 d . . . . .
H21 H 0.7715 0.4067 0.1837 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6944(3) 0.4103(6) 0.0738(5) 0.0280(15) Uani 1 1 d . . . . .
H22 H 0.6971 0.3480 0.0365 0.034 Uiso 1 1 calc R . . . .
C23 C 0.6460(3) 0.4644(6) 0.0408(5) 0.0221(14) Uani 1 1 d . . . . .
H23 H 0.6158 0.4382 -0.0183 0.026 Uiso 1 1 calc R . . . .
C24 C 0.4910(2) 0.9792(5) 0.2606(4) 0.0141(11) Uani 1 1 d . . . . .
C25 C 0.5401(2) 1.0173(5) 0.3359(4) 0.0172(12) Uani 1 1 d . . . . .
H25 H 0.5432 1.0963 0.3553 0.021 Uiso 1 1 calc R . . . .
C26 C 0.5854(3) 0.9467(8) 0.3852(5) 0.0154(16) Uani 1 1 d . . . . .
C27 C 0.5837(2) 0.8289(6) 0.3638(4) 0.0163(12) Uani 1 1 d . . . . .
H27 H 0.6150 0.7855 0.4028 0.020 Uiso 1 1 calc R . . . .
C28 C 0.5404(2) 0.7688(5) 0.2908(4) 0.0129(11) Uani 1 1 d . . . . .
C29 C 0.5451(2) 0.6414(5) 0.2807(4) 0.0142(11) Uani 1 1 d . . . . .
C30 C 0.5083(2) 0.5657(5) 0.2809(4) 0.0169(12) Uani 1 1 d . . . . .
H30 H 0.4786 0.5952 0.2836 0.020 Uiso 1 1 calc R . . . .
C31 C 0.5146(3) 0.4463(5) 0.2770(4) 0.0206(13) Uani 1 1 d . . . . .
H31 H 0.4895 0.3946 0.2779 0.025 Uiso 1 1 calc R . . . .
C32 C 0.5575(3) 0.4032(6) 0.2719(4) 0.0225(13) Uani 1 1 d . . . . .
H32 H 0.5618 0.3219 0.2690 0.027 Uiso 1 1 calc R . . . .
C33 C 0.5941(3) 0.4789(5) 0.2710(4) 0.0198(13) Uani 1 1 d . . . . .
H33 H 0.6232 0.4493 0.2663 0.024 Uiso 1 1 calc R . . . .
C34 C 0.5885(2) 0.5977(6) 0.2770(4) 0.0175(12) Uani 1 1 d . . . . .
H34 H 0.6144 0.6491 0.2786 0.021 Uiso 1 1 calc R . . . .
C35 C 0.4462(2) 1.0615(5) 0.2215(4) 0.0153(11) Uani 1 1 d . . . . .
C36 C 0.4021(2) 1.0369(6) 0.2321(4) 0.0194(12) Uani 1 1 d . . . . .
H36 H 0.4006 0.9662 0.2621 0.023 Uiso 1 1 calc R . . . .
C37 C 0.3608(3) 1.1150(6) 0.1993(5) 0.0272(15) Uani 1 1 d . . . . .
H37 H 0.3316 1.0988 0.2087 0.033 Uiso 1 1 calc R . . . .
C38 C 0.3618(3) 1.2171(6) 0.1527(6) 0.0294(16) Uani 1 1 d . . . . .
H38 H 0.3330 1.2699 0.1291 0.035 Uiso 1 1 calc R . . . .
C39 C 0.4050(3) 1.2416(6) 0.1409(6) 0.0294(16) Uani 1 1 d . . . . .
H39 H 0.4058 1.3113 0.1090 0.035 Uiso 1 1 calc R . . . .
C40 C 0.4468(3) 1.1648(6) 0.1755(5) 0.0226(13) Uani 1 1 d . . . . .
H40 H 0.4764 1.1827 0.1677 0.027 Uiso 1 1 calc R . . . .
C41 C 0.6350(2) 0.9978(6) 0.4672(5) 0.0221(13) Uani 1 1 d . . . . .
C42 C 0.6486(3) 1.1133(6) 0.4609(5) 0.0264(15) Uani 1 1 d . . . . .
H42 H 0.6267 1.1586 0.4038 0.032 Uiso 1 1 calc R . . . .
C43 C 0.6948(3) 1.1610(7) 0.5398(6) 0.0350(18) Uani 1 1 d . . . . .
H43 H 0.7042 1.2387 0.5352 0.042 Uiso 1 1 calc R . . . .
C44 C 0.7261(3) 1.0976(9) 0.6226(6) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.7567 1.1316 0.6762 0.052 Uiso 1 1 calc R . . . .
C45 C 0.7133(3) 0.9826(8) 0.6290(5) 0.0372(19) Uani 1 1 d . . . . .
H45 H 0.7356 0.9375 0.6860 0.045 Uiso 1 1 calc R . . . .
C46 C 0.6675(3) 0.9339(7) 0.5511(5) 0.0292(16) Uani 1 1 d . . . . .
H46 H 0.6587 0.8558 0.5558 0.035 Uiso 1 1 calc R . . . .
C47 C 0.3975(2) 0.9460(5) -0.0073(4) 0.0166(12) Uani 1 1 d . . . . .
C48 C 0.3504(3) 0.7431(5) -0.0935(5) 0.0157(12) Uani 1 1 d . . . . .
C49 C 0.4014(2) 0.6124(5) 0.0787(4) 0.0152(11) Uani 1 1 d . . . . .
C50 C 0.3511(3) 0.8098(5) 0.0826(4) 0.0190(13) Uani 1 1 d . . . . .
N2 N 0.7187(5) 1.2569(8) 0.3375(7) 0.073(3) Uani 1 1 d . . . . .
C53 C 0.7520(4) 1.4447(8) 0.4423(6) 0.045(2) Uani 1 1 d . . . . .
H53A H 0.7280 1.5090 0.4065 0.068 Uiso 1 1 calc GR . . . .
H53B H 0.7875 1.4632 0.4545 0.068 Uiso 1 1 calc GR . . . .
H53C H 0.7531 1.4328 0.5060 0.068 Uiso 1 1 calc GR . . . .
C54 C 0.7333(4) 1.3405(9) 0.3833(6) 0.046(2) Uani 1 1 d . . . . .
N1 N 0.7080(3) 0.7729(7) 0.3793(6) 0.0435(18) Uani 1 1 d . . . . .
C51 C 0.7548(3) 0.9722(7) 0.4200(6) 0.043(2) Uani 1 1 d . . . . .
H51A H 0.7755 0.9789 0.3860 0.065 Uiso 1 1 calc GR . . . .
H51B H 0.7784 0.9790 0.4920 0.065 Uiso 1 1 calc GR . . . .
H51C H 0.7283 1.0341 0.3972 0.065 Uiso 1 1 calc GR . . . .
C52 C 0.7284(3) 0.8600(7) 0.3974(5) 0.0303(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 P1 2.4940(16) . ?
W1 P2 2.4998(14) . ?
W1 C47 2.038(6) . ?
W1 C48 2.014(6) . ?
W1 C49 2.037(6) . ?
W1 C50 2.010(7) . ?
P1 C1 1.743(6) . ?
P1 C5 1.744(6) . ?
P2 C24 1.732(6) . ?
P2 C28 1.745(6) . ?
O1 C47 1.142(7) . ?
O2 C48 1.118(8) . ?
O3 C49 1.136(7) . ?
O4 C50 1.132(8) . ?
C1 C2 1.393(9) . ?
C1 C12 1.492(8) . ?
C2 C3 1.398(8) . ?
C3 C4 1.398(8) . ?
C3 C18 1.485(8) . ?
C4 C5 1.387(8) . ?
C5 C6 1.481(8) . ?
C6 C7 1.384(9) . ?
C6 C11 1.408(8) . ?
C7 C8 1.394(10) . ?
C8 C9 1.391(10) . ?
C9 C10 1.388(10) . ?
C10 C11 1.392(9) . ?
C12 C13 1.394(8) . ?
C12 C17 1.387(8) . ?
C13 C14 1.399(8) . ?
C14 C15 1.380(9) . ?
C15 C16 1.391(10) . ?
C16 C17 1.403(9) . ?
C18 C19 1.421(8) . ?
C18 C23 1.401(9) . ?
C19 C20 1.389(11) . ?
C20 C21 1.379(11) . ?
C21 C22 1.386(9) . ?
C22 C23 1.387(9) . ?
C24 C25 1.392(8) . ?
C24 C35 1.480(8) . ?
C25 C26 1.412(10) . ?
C26 C27 1.393(11) . ?
C26 C41 1.492(9) . ?
C27 C28 1.391(8) . ?
C28 C29 1.493(8) . ?
C29 C30 1.385(8) . ?
C29 C34 1.388(8) . ?
C30 C31 1.394(8) . ?
C31 C32 1.384(9) . ?
C32 C33 1.382(9) . ?
C33 C34 1.389(8) . ?
C35 C36 1.402(8) . ?
C35 C40 1.392(9) . ?
C36 C37 1.383(9) . ?
C37 C38 1.387(10) . ?
C38 C39 1.388(11) . ?
C39 C40 1.382(10) . ?
C41 C42 1.407(10) . ?
C41 C46 1.380(10) . ?
C42 C43 1.405(9) . ?
C43 C44 1.361(12) . ?
C44 C45 1.394(13) . ?
C45 C46 1.397(9) . ?
N2 C54 1.146(12) . ?
C53 C54 1.444(13) . ?
N1 C52 1.128(10) . ?
C51 C52 1.457(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 W1 P2 82.88(5) . . ?
C47 W1 P1 97.15(18) . . ?
C47 W1 P2 92.58(16) . . ?
C48 W1 P1 94.99(18) . . ?
C48 W1 P2 175.54(18) . . ?
C48 W1 C47 83.8(2) . . ?
C48 W1 C49 86.1(2) . . ?
C49 W1 P1 89.59(18) . . ?
C49 W1 P2 97.77(15) . . ?
C49 W1 C47 168.3(2) . . ?
C50 W1 P1 172.72(17) . . ?
C50 W1 P2 93.51(16) . . ?
C50 W1 C47 89.3(2) . . ?
C50 W1 C48 89.0(2) . . ?
C50 W1 C49 84.6(2) . . ?
C1 P1 W1 128.8(2) . . ?
C1 P1 C5 103.6(3) . . ?
C5 P1 W1 124.1(2) . . ?
C24 P2 W1 124.5(2) . . ?
C24 P2 C28 104.0(3) . . ?
C28 P2 W1 129.2(2) . . ?
C2 C1 P1 121.4(4) . . ?
C2 C1 C12 117.9(5) . . ?
C12 C1 P1 120.7(4) . . ?
C1 C2 C3 125.8(6) . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 C18 120.0(5) . . ?
C4 C3 C18 119.1(5) . . ?
C5 C4 C3 125.8(6) . . ?
C4 C5 P1 121.5(4) . . ?
C4 C5 C6 118.4(5) . . ?
C6 C5 P1 120.1(4) . . ?
C7 C6 C5 122.3(5) . . ?
C7 C6 C11 118.9(6) . . ?
C11 C6 C5 118.7(5) . . ?
C6 C7 C8 120.9(6) . . ?
C9 C8 C7 120.3(7) . . ?
C10 C9 C8 119.1(6) . . ?
C9 C10 C11 121.0(6) . . ?
C10 C11 C6 119.8(6) . . ?
C13 C12 C1 119.5(5) . . ?
C17 C12 C1 120.4(5) . . ?
C17 C12 C13 119.9(6) . . ?
C12 C13 C14 119.9(6) . . ?
C15 C14 C13 120.5(6) . . ?
C14 C15 C16 119.6(6) . . ?
C15 C16 C17 120.3(6) . . ?
C12 C17 C16 119.7(6) . . ?
C19 C18 C3 120.0(6) . . ?
C23 C18 C3 121.8(5) . . ?
C23 C18 C19 118.2(6) . . ?
C20 C19 C18 120.1(6) . . ?
C21 C20 C19 120.7(8) . . ?
C20 C21 C22 119.7(7) . . ?
C21 C22 C23 120.8(6) . . ?
C22 C23 C18 120.4(6) . . ?
C25 C24 P2 122.4(5) . . ?
C25 C24 C35 118.1(5) . . ?
C35 C24 P2 119.4(4) . . ?
C24 C25 C26 124.5(6) . . ?
C25 C26 C41 118.9(7) . . ?
C27 C26 C25 121.4(6) . . ?
C27 C26 C41 119.6(7) . . ?
C28 C27 C26 126.2(6) . . ?
C27 C28 P2 121.1(5) . . ?
C27 C28 C29 118.8(5) . . ?
C29 C28 P2 120.1(4) . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 C34 119.6(6) . . ?
C34 C29 C28 119.7(5) . . ?
C29 C30 C31 120.3(6) . . ?
C32 C31 C30 120.0(6) . . ?
C33 C32 C31 119.7(6) . . ?
C32 C33 C34 120.5(6) . . ?
C29 C34 C33 119.9(6) . . ?
C36 C35 C24 119.8(5) . . ?
C40 C35 C24 121.7(5) . . ?
C40 C35 C36 118.5(6) . . ?
C37 C36 C35 120.4(6) . . ?
C36 C37 C38 120.3(6) . . ?
C37 C38 C39 119.7(6) . . ?
C40 C39 C38 120.1(7) . . ?
C39 C40 C35 120.9(6) . . ?
C42 C41 C26 120.2(6) . . ?
C46 C41 C26 120.8(7) . . ?
C46 C41 C42 119.0(6) . . ?
C43 C42 C41 119.5(7) . . ?
C44 C43 C42 120.9(8) . . ?
C43 C44 C45 120.0(7) . . ?
C44 C45 C46 119.7(8) . . ?
C41 C46 C45 120.9(8) . . ?
O1 C47 W1 171.1(5) . . ?
O2 C48 W1 178.2(6) . . ?
O3 C49 W1 171.0(5) . . ?
O4 C50 W1 176.6(6) . . ?
N2 C54 C53 179.2(10) . . ?
N1 C52 C51 179.4(9) . . ?

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 151.6(4) . . . . ?
W1 P1 C1 C12 -29.1(6) . . . . ?
W1 P1 C5 C4 -150.7(4) . . . . ?
W1 P1 C5 C6 28.6(5) . . . . ?
W1 P2 C24 C25 -157.6(4) . . . . ?
W1 P2 C24 C35 23.7(5) . . . . ?
W1 P2 C28 C27 157.9(4) . . . . ?
W1 P2 C28 C29 -23.6(6) . . . . ?
P1 C1 C2 C3 0.6(9) . . . . ?
P1 C1 C12 C13 -46.8(7) . . . . ?
P1 C1 C12 C17 138.0(5) . . . . ?
P1 C5 C6 C7 -126.4(6) . . . . ?
P1 C5 C6 C11 56.5(7) . . . . ?
P2 C24 C25 C26 -3.4(9) . . . . ?
P2 C24 C35 C36 61.5(6) . . . . ?
P2 C24 C35 C40 -119.7(5) . . . . ?
P2 C28 C29 C30 -51.1(7) . . . . ?
P2 C28 C29 C34 132.8(5) . . . . ?
C1 P1 C5 C4 9.8(5) . . . . ?
C1 P1 C5 C6 -170.9(4) . . . . ?
C1 C2 C3 C4 6.3(9) . . . . ?
C1 C2 C3 C18 -173.5(6) . . . . ?
C1 C12 C13 C14 -173.5(5) . . . . ?
C1 C12 C17 C16 173.6(5) . . . . ?
C2 C1 C12 C13 132.5(6) . . . . ?
C2 C1 C12 C17 -42.6(8) . . . . ?
C2 C3 C4 C5 -3.7(9) . . . . ?
C2 C3 C18 C19 35.1(8) . . . . ?
C2 C3 C18 C23 -147.1(6) . . . . ?
C3 C4 C5 P1 -5.3(8) . . . . ?
C3 C4 C5 C6 175.4(5) . . . . ?
C3 C18 C19 C20 177.4(7) . . . . ?
C3 C18 C23 C22 -177.6(6) . . . . ?
C4 C3 C18 C19 -144.7(6) . . . . ?
C4 C3 C18 C23 33.1(8) . . . . ?
C4 C5 C6 C7 52.9(8) . . . . ?
C4 C5 C6 C11 -124.2(6) . . . . ?
C5 P1 C1 C2 -7.7(6) . . . . ?
C5 P1 C1 C12 171.6(4) . . . . ?
C5 C6 C7 C8 -176.7(6) . . . . ?
C5 C6 C11 C10 176.2(6) . . . . ?
C6 C7 C8 C9 0.2(11) . . . . ?
C7 C6 C11 C10 -1.0(9) . . . . ?
C7 C8 C9 C10 -0.1(11) . . . . ?
C8 C9 C10 C11 -0.5(11) . . . . ?
C9 C10 C11 C6 1.1(10) . . . . ?
C11 C6 C7 C8 0.4(10) . . . . ?
C12 C1 C2 C3 -178.7(5) . . . . ?
C12 C13 C14 C15 -0.7(9) . . . . ?
C13 C12 C17 C16 -1.5(9) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C14 C15 C16 C17 0.7(10) . . . . ?
C15 C16 C17 C12 0.3(9) . . . . ?
C17 C12 C13 C14 1.7(9) . . . . ?
C18 C3 C4 C5 176.1(6) . . . . ?
C18 C19 C20 C21 -0.5(11) . . . . ?
C19 C18 C23 C22 0.3(10) . . . . ?
C19 C20 C21 C22 1.7(12) . . . . ?
C20 C21 C22 C23 -1.9(11) . . . . ?
C21 C22 C23 C18 0.9(11) . . . . ?
C23 C18 C19 C20 -0.5(10) . . . . ?
C24 P2 C28 C27 -5.1(6) . . . . ?
C24 P2 C28 C29 173.4(4) . . . . ?
C24 C25 C26 C27 -2.4(11) . . . . ?
C24 C25 C26 C41 -177.8(6) . . . . ?
C24 C35 C36 C37 177.5(5) . . . . ?
C24 C35 C40 C39 -178.8(6) . . . . ?
C25 C24 C35 C36 -117.3(6) . . . . ?
C25 C24 C35 C40 61.5(7) . . . . ?
C25 C26 C27 C28 3.9(11) . . . . ?
C25 C26 C41 C42 -36.7(9) . . . . ?
C25 C26 C41 C46 141.9(7) . . . . ?
C26 C27 C28 P2 0.6(9) . . . . ?
C26 C27 C28 C29 -177.9(6) . . . . ?
C26 C41 C42 C43 178.5(6) . . . . ?
C26 C41 C46 C45 -178.4(6) . . . . ?
C27 C26 C41 C42 147.9(7) . . . . ?
C27 C26 C41 C46 -33.5(10) . . . . ?
C27 C28 C29 C30 127.5(6) . . . . ?
C27 C28 C29 C34 -48.6(7) . . . . ?
C28 P2 C24 C25 6.4(6) . . . . ?
C28 P2 C24 C35 -172.3(4) . . . . ?
C28 C29 C30 C31 -176.4(5) . . . . ?
C28 C29 C34 C33 177.8(5) . . . . ?
C29 C30 C31 C32 -0.7(8) . . . . ?
C30 C29 C34 C33 1.6(8) . . . . ?
C30 C31 C32 C33 0.3(9) . . . . ?
C31 C32 C33 C34 1.1(9) . . . . ?
C32 C33 C34 C29 -2.1(8) . . . . ?
C34 C29 C30 C31 -0.2(8) . . . . ?
C35 C24 C25 C26 175.4(6) . . . . ?
C35 C36 C37 C38 1.9(9) . . . . ?
C36 C35 C40 C39 0.0(9) . . . . ?
C36 C37 C38 C39 -1.3(10) . . . . ?
C37 C38 C39 C40 -0.1(11) . . . . ?
C38 C39 C40 C35 0.7(10) . . . . ?
C40 C35 C36 C37 -1.3(8) . . . . ?
C41 C26 C27 C28 179.2(6) . . . . ?
C41 C42 C43 C44 -0.9(10) . . . . ?
C42 C41 C46 C45 0.2(10) . . . . ?
C42 C43 C44 C45 1.7(11) . . . . ?
C43 C44 C45 C46 -1.6(11) . . . . ?
C44 C45 C46 C41 0.7(11) . . . . ?
C46 C41 C42 C43 -0.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
