# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_201706100
_database_code_depnum_ccdc_archive 'CCDC 1863739'
loop_
_audit_author_name
_audit_author_address
trqxy
;zzu
China
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;
_audit_creation_date             2017-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 N2 O7 P W'
_chemical_formula_sum            'C30 H21 N2 O7 P W'
_chemical_formula_weight         736.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H70N2O2W1
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.786(3)
_cell_length_b                   9.1802(5)
_cell_length_c                   19.895(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.372(19)
_cell_angle_gamma                90
_cell_volume                     2855.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1150
_cell_measurement_theta_min      3.8850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12646
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         3.423
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   16.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega    3.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   57.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   72.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661    0.0000  -90.0000 120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0415423000
_diffrn_orient_matrix_UB_12      0.0311742000
_diffrn_orient_matrix_UB_13      -0.0118664000
_diffrn_orient_matrix_UB_21      0.0006152000
_diffrn_orient_matrix_UB_22      -0.0027799000
_diffrn_orient_matrix_UB_23      0.0358562000
_diffrn_orient_matrix_UB_31      0.0183395000
_diffrn_orient_matrix_UB_32      0.0706689000
_diffrn_orient_matrix_UB_33      0.0066107000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4533
_reflns_number_total             5815
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.726
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.125
_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)+(0.0296P)²+2.9439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0992
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7317(6) 0.7422(9) 0.2166(5) 0.077(3) Uani 1 1 d . . . . .
C2 C 0.6022(5) 0.9598(9) 0.1858(4) 0.063(2) Uani 1 1 d . . . . .
C3 C 0.5526(5) 0.6700(8) 0.1571(4) 0.0545(19) Uani 1 1 d . . . . .
C4 C 0.5250(5) 0.8144(7) 0.2750(4) 0.0489(18) Uani 1 1 d . . . . .
C5 C 0.6566(5) 0.5925(7) 0.3051(4) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.6993(4) 1.1280(6) 0.3433(3) 0.0425(16) Uani 1 1 d . . . . .
H6A H 0.7333 1.1720 0.3184 0.051 Uiso 1 1 calc R . . . .
H6B H 0.6397 1.1544 0.3185 0.051 Uiso 1 1 calc R . . . .
C7 C 0.7312(4) 1.1750(6) 0.4230(3) 0.0378(15) Uani 1 1 d . . . . .
H7A H 0.6846 1.2181 0.4340 0.045 Uiso 1 1 calc R . . . .
H7B H 0.7761 1.2473 0.4321 0.045 Uiso 1 1 calc R . . . .
C8 C 0.7662(4) 1.0402(6) 0.4717(3) 0.0324(14) Uani 1 1 d . . . . .
C9 C 0.8549(4) 0.9921(6) 0.4658(3) 0.0362(14) Uani 1 1 d . . . . .
H9 H 0.8829 0.9179 0.5022 0.043 Uiso 1 1 calc R . . . .
C10 C 0.8329(4) 0.9287(6) 0.3892(3) 0.0377(15) Uani 1 1 d . . . . .
H10 H 0.8554 0.8295 0.3914 0.045 Uiso 1 1 calc R . . . .
C11 C 0.8731(4) 1.0294(7) 0.3505(4) 0.0429(16) Uani 1 1 d . . . . .
C12 C 0.9173(4) 1.1142(7) 0.4690(4) 0.0405(15) Uani 1 1 d . . . . .
C13 C 0.7673(4) 1.0658(6) 0.5479(3) 0.0371(15) Uani 1 1 d . . . . .
C14 C 0.8406(5) 1.0888(7) 0.6067(3) 0.0528(19) Uani 1 1 d . . . . .
H14 H 0.8938 1.0790 0.6027 0.063 Uiso 1 1 calc R . . . .
C15 C 0.8348(6) 1.1268(8) 0.6724(4) 0.073(3) Uani 1 1 d . . . . .
H15 H 0.8847 1.1431 0.7120 0.088 Uiso 1 1 calc R . . . .
C16 C 0.7579(7) 1.1406(9) 0.6802(5) 0.074(3) Uani 1 1 d . . . . .
H16 H 0.7556 1.1643 0.7249 0.089 Uiso 1 1 calc R . . . .
C17 C 0.6840(6) 1.1195(8) 0.6220(5) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.6312 1.1310 0.6266 0.081 Uiso 1 1 calc R . . . .
C18 C 0.6885(5) 1.0809(7) 0.5559(4) 0.0532(18) Uani 1 1 d . . . . .
H18 H 0.6383 1.0648 0.5165 0.064 Uiso 1 1 calc R . . . .
C19 C 0.6962(4) 0.7869(6) 0.4648(3) 0.0399(15) Uani 1 1 d . . . . .
C20 C 0.7634(5) 0.6899(7) 0.4934(4) 0.059(2) Uani 1 1 d . . . . .
H20 H 0.8174 0.7119 0.4932 0.070 Uiso 1 1 calc R . . . .
C21 C 0.7490(6) 0.5601(8) 0.5222(4) 0.074(3) Uani 1 1 d . . . . .
H21 H 0.7940 0.4950 0.5415 0.088 Uiso 1 1 calc R . . . .
C22 C 0.6701(8) 0.5250(9) 0.5229(5) 0.084(3) Uani 1 1 d . . . . .
H22 H 0.6615 0.4365 0.5420 0.101 Uiso 1 1 calc R . . . .
C23 C 0.6040(7) 0.6216(10) 0.4952(5) 0.091(3) Uani 1 1 d . . . . .
H23 H 0.5502 0.5992 0.4958 0.110 Uiso 1 1 calc R . . . .
C24 C 0.6172(5) 0.7537(7) 0.4662(5) 0.059(2) Uani 1 1 d . . . . .
H24 H 0.5723 0.8193 0.4477 0.071 Uiso 1 1 calc R . . . .
C25 C 0.9569(4) 1.2637(7) 0.3809(4) 0.0469(17) Uani 1 1 d . . . . .
C26 C 0.9374(5) 1.3996(8) 0.3980(5) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.8992 1.4116 0.4216 0.084 Uiso 1 1 calc R . . . .
C27 C 0.9756(7) 1.5202(9) 0.3796(5) 0.089(3) Uani 1 1 d . . . . .
H27 H 0.9637 1.6131 0.3921 0.107 Uiso 1 1 calc R . . . .
C28 C 1.0302(6) 1.5038(11) 0.3435(5) 0.088(3) Uani 1 1 d . . . . .
H28 H 1.0544 1.5849 0.3305 0.105 Uiso 1 1 calc R . . . .
C29 C 1.0486(5) 1.3688(11) 0.3268(5) 0.076(3) Uani 1 1 d . . . . .
H29 H 1.0858 1.3575 0.3021 0.091 Uiso 1 1 calc R . . . .
C30 C 1.0130(5) 1.2460(8) 0.3460(4) 0.057(2) Uani 1 1 d . . . . .
H30 H 1.0272 1.1532 0.3353 0.068 Uiso 1 1 calc R . . . .
N1 N 0.7039(3) 0.9242(5) 0.4312(3) 0.0326(11) Uani 1 1 d . . . . .
N2 N 0.9167(3) 1.1380(5) 0.4000(3) 0.0408(13) Uani 1 1 d . . . . .
O1 O 0.7873(5) 0.7212(8) 0.1992(5) 0.134(3) Uani 1 1 d . . . . .
O2 O 0.5862(5) 1.0641(7) 0.1508(3) 0.106(2) Uani 1 1 d . . . . .
O3 O 0.5087(4) 0.6145(6) 0.1055(3) 0.089(2) Uani 1 1 d . . . . .
O4 O 0.4672(4) 0.8358(7) 0.2902(3) 0.0820(18) Uani 1 1 d . . . . .
O5 O 0.6741(5) 0.4843(6) 0.3370(3) 0.113(3) Uani 1 1 d . . . . .
O6 O 0.8691(3) 1.0224(6) 0.2891(3) 0.0675(15) Uani 1 1 d . . . . .
O7 O 0.9623(3) 1.1796(5) 0.5223(3) 0.0594(14) Uani 1 1 d . . . . .
P1 P 0.71291(10) 0.92886(16) 0.34886(9) 0.0346(4) Uani 1 1 d . . . . .
W1 W 0.62839(2) 0.77686(3) 0.24607(2) 0.03979(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.125(10) . ?
C1 W1 2.047(10) . ?
C2 O2 1.156(8) . ?
C2 W1 2.017(8) . ?
C3 O3 1.141(8) . ?
C3 W1 2.019(7) . ?
C4 O4 1.134(8) . ?
C4 W1 2.047(8) . ?
C5 O5 1.158(8) . ?
C5 W1 2.015(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.540(8) . ?
C6 P1 1.841(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.549(8) . ?
C8 C9 1.598(8) . ?
C8 C13 1.526(8) . ?
C8 N1 1.505(7) . ?
C9 H9 0.9800 . ?
C9 C10 1.546(8) . ?
C9 C12 1.519(8) . ?
C10 H10 0.9800 . ?
C10 C11 1.510(9) . ?
C10 P1 1.877(6) . ?
C11 N2 1.405(8) . ?
C11 O6 1.201(7) . ?
C12 N2 1.387(8) . ?
C12 O7 1.213(7) . ?
C13 C14 1.371(8) . ?
C13 C18 1.396(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.367(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(9) . ?
C19 C24 1.372(9) . ?
C19 N1 1.455(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(9) . ?
C25 C30 1.367(10) . ?
C25 N2 1.456(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.362(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.348(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.394(10) . ?
C30 H30 0.9300 . ?
N1 P1 1.700(5) . ?
P1 W1 2.4550(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 W1 178.5(8) . . ?
O2 C2 W1 179.2(8) . . ?
O3 C3 W1 177.4(7) . . ?
O4 C4 W1 179.2(7) . . ?
O5 C5 W1 177.3(7) . . ?
H6A C6 H6B 109.1 . . ?
C7 C6 H6A 111.1 . . ?
C7 C6 H6B 111.1 . . ?
C7 C6 P1 103.1(4) . . ?
P1 C6 H6A 111.1 . . ?
P1 C6 H6B 111.1 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C6 C7 C8 109.4(5) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 C9 109.0(5) . . ?
C13 C8 C7 111.2(5) . . ?
C13 C8 C9 116.2(5) . . ?
N1 C8 C7 101.4(4) . . ?
N1 C8 C9 104.4(4) . . ?
N1 C8 C13 113.3(5) . . ?
C8 C9 H9 110.2 . . ?
C10 C9 C8 106.4(5) . . ?
C10 C9 H9 110.2 . . ?
C12 C9 C8 116.1(5) . . ?
C12 C9 H9 110.2 . . ?
C12 C9 C10 103.5(5) . . ?
C9 C10 H10 110.8 . . ?
C9 C10 P1 104.8(4) . . ?
C11 C10 C9 106.3(5) . . ?
C11 C10 H10 110.8 . . ?
C11 C10 P1 113.0(4) . . ?
P1 C10 H10 110.8 . . ?
N2 C11 C10 107.1(5) . . ?
O6 C11 C10 128.0(6) . . ?
O6 C11 N2 125.0(6) . . ?
N2 C12 C9 108.6(5) . . ?
O7 C12 C9 127.1(6) . . ?
O7 C12 N2 124.3(6) . . ?
C14 C13 C8 123.6(6) . . ?
C14 C13 C18 118.7(6) . . ?
C18 C13 C8 117.4(6) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(8) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(8) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(8) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(8) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.9(7) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 N1 123.4(6) . . ?
C24 C19 C20 119.8(6) . . ?
C24 C19 N1 116.8(6) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.1(8) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(8) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(8) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(9) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.2(8) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C30 120.5(7) . . ?
C26 C25 N2 119.0(7) . . ?
C30 C25 N2 120.5(6) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.1(8) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(9) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(8) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(9) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 119.1(7) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C8 N1 P1 102.2(4) . . ?
C19 N1 C8 121.8(5) . . ?
C19 N1 P1 121.3(4) . . ?
C11 N2 C25 123.5(5) . . ?
C12 N2 C11 113.3(5) . . ?
C12 N2 C25 123.2(5) . . ?
C6 P1 C10 96.7(3) . . ?
C6 P1 W1 119.5(2) . . ?
C10 P1 W1 124.0(2) . . ?
N1 P1 C6 91.7(3) . . ?
N1 P1 C10 92.7(3) . . ?
N1 P1 W1 124.14(17) . . ?
C1 W1 C4 179.2(3) . . ?
C1 W1 P1 92.0(2) . . ?
C2 W1 C1 89.1(4) . . ?
C2 W1 C3 87.3(3) . . ?
C2 W1 C4 90.2(3) . . ?
C2 W1 P1 87.5(2) . . ?
C3 W1 C1 90.1(3) . . ?
C3 W1 C4 90.0(3) . . ?
C3 W1 P1 174.3(2) . . ?
C4 W1 P1 87.82(19) . . ?
C5 W1 C1 89.6(4) . . ?
C5 W1 C2 178.6(3) . . ?
C5 W1 C3 92.4(3) . . ?
C5 W1 C4 91.2(3) . . ?
C5 W1 P1 92.89(19) . . ?

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
C6 C7 C8 C9 71.9(6) . . . . ?
C6 C7 C8 C13 -158.7(5) . . . . ?
C6 C7 C8 N1 -37.9(6) . . . . ?
C7 C6 P1 C10 -66.7(5) . . . . ?
C7 C6 P1 N1 26.2(4) . . . . ?
C7 C6 P1 W1 157.7(3) . . . . ?
C7 C8 C9 C10 -70.1(6) . . . . ?
C7 C8 C9 C12 44.4(7) . . . . ?
C7 C8 C13 C14 -107.2(7) . . . . ?
C7 C8 C13 C18 66.3(7) . . . . ?
C7 C8 N1 C19 -163.4(5) . . . . ?
C7 C8 N1 P1 57.3(4) . . . . ?
C8 C9 C10 C11 115.1(5) . . . . ?
C8 C9 C10 P1 -4.8(5) . . . . ?
C8 C9 C12 N2 -105.0(6) . . . . ?
C8 C9 C12 O7 76.6(8) . . . . ?
C8 C13 C14 C15 173.1(6) . . . . ?
C8 C13 C18 C17 -173.2(6) . . . . ?
C8 N1 P1 C6 -49.9(4) . . . . ?
C8 N1 P1 C10 47.0(4) . . . . ?
C8 N1 P1 W1 -177.9(3) . . . . ?
C9 C8 C13 C14 18.3(8) . . . . ?
C9 C8 C13 C18 -168.2(5) . . . . ?
C9 C8 N1 C19 83.3(6) . . . . ?
C9 C8 N1 P1 -56.0(4) . . . . ?
C9 C10 C11 N2 1.8(7) . . . . ?
C9 C10 C11 O6 -177.4(7) . . . . ?
C9 C10 P1 C6 67.7(4) . . . . ?
C9 C10 P1 N1 -24.4(4) . . . . ?
C9 C10 P1 W1 -159.6(3) . . . . ?
C9 C12 N2 C11 -11.0(7) . . . . ?
C9 C12 N2 C25 168.5(6) . . . . ?
C10 C9 C12 N2 11.2(6) . . . . ?
C10 C9 C12 O7 -167.2(6) . . . . ?
C10 C11 N2 C12 5.7(7) . . . . ?
C10 C11 N2 C25 -173.8(6) . . . . ?
C11 C10 P1 C6 -47.6(5) . . . . ?
C11 C10 P1 N1 -139.7(4) . . . . ?
C11 C10 P1 W1 85.1(4) . . . . ?
C12 C9 C10 C11 -7.7(6) . . . . ?
C12 C9 C10 P1 -127.6(4) . . . . ?
C13 C8 C9 C10 163.2(5) . . . . ?
C13 C8 C9 C12 -82.2(6) . . . . ?
C13 C8 N1 C19 -44.1(7) . . . . ?
C13 C8 N1 P1 176.6(4) . . . . ?
C13 C14 C15 C16 0.6(12) . . . . ?
C14 C13 C18 C17 0.5(10) . . . . ?
C14 C15 C16 C17 -1.3(13) . . . . ?
C15 C16 C17 C18 1.5(12) . . . . ?
C16 C17 C18 C13 -1.2(11) . . . . ?
C18 C13 C14 C15 -0.3(10) . . . . ?
C19 C20 C21 C22 0.2(12) . . . . ?
C19 N1 P1 C6 170.5(5) . . . . ?
C19 N1 P1 C10 -92.7(5) . . . . ?
C19 N1 P1 W1 42.5(5) . . . . ?
C20 C19 C24 C23 -1.0(11) . . . . ?
C20 C19 N1 C8 -59.7(8) . . . . ?
C20 C19 N1 P1 72.1(7) . . . . ?
C20 C21 C22 C23 -0.8(14) . . . . ?
C21 C22 C23 C24 0.5(15) . . . . ?
C22 C23 C24 C19 0.4(14) . . . . ?
C24 C19 C20 C21 0.7(11) . . . . ?
C24 C19 N1 C8 121.7(7) . . . . ?
C24 C19 N1 P1 -106.5(6) . . . . ?
C25 C26 C27 C28 1.5(14) . . . . ?
C26 C25 C30 C29 -1.4(12) . . . . ?
C26 C25 N2 C11 127.6(7) . . . . ?
C26 C25 N2 C12 -51.8(10) . . . . ?
C26 C27 C28 C29 -1.4(15) . . . . ?
C27 C28 C29 C30 -0.1(14) . . . . ?
C28 C29 C30 C25 1.5(12) . . . . ?
C30 C25 C26 C27 -0.1(12) . . . . ?
C30 C25 N2 C11 -52.2(9) . . . . ?
C30 C25 N2 C12 128.4(7) . . . . ?
N1 C8 C9 C10 37.6(5) . . . . ?
N1 C8 C9 C12 152.2(5) . . . . ?
N1 C8 C13 C14 139.3(6) . . . . ?
N1 C8 C13 C18 -47.3(7) . . . . ?
N1 C19 C20 C21 -177.9(6) . . . . ?
N1 C19 C24 C23 177.7(7) . . . . ?
N2 C25 C26 C27 -179.9(7) . . . . ?
N2 C25 C30 C29 178.4(7) . . . . ?
O6 C11 N2 C12 -175.0(7) . . . . ?
O6 C11 N2 C25 5.5(11) . . . . ?
O7 C12 N2 C11 167.4(6) . . . . ?
O7 C12 N2 C25 -13.0(10) . . . . ?
P1 C6 C7 C8 4.1(6) . . . . ?
P1 C10 C11 N2 116.2(5) . . . . ?
P1 C10 C11 O6 -63.0(9) . . . . ?

_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_201811447
_database_code_depnum_ccdc_archive 'CCDC 1879773'
loop_
_audit_author_name
_audit_author_address
xy028
;zzu
China
;
_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;
_audit_creation_date             2018-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 Au Cl N2 O2 P, C H2 Cl2'
_chemical_formula_sum            'C26 H23 Au Cl3 N2 O2 P'
_chemical_formula_weight         729.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H23O2N2Au1Cl3P1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.98190(18)
_cell_length_b                   10.06167(17)
_cell_length_c                   22.0504(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.6420(15)
_cell_angle_gamma                90
_cell_volume                     2655.53(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9650
_cell_measurement_theta_min      4.1000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.979
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.3373
_exptl_crystal_size_mid          0.1794
_exptl_crystal_size_min          0.1599
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10631
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         4.014
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00  -33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00  -33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   79.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega   55.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   64.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   61.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
 10 omega   60.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega  -31.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
 12 omega   18.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega   48.00   88.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 14 omega   43.00  136.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00   79.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   87.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 47

#__ type_ start__ end____ width___ exp.time_
 17 omega   62.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   70.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 19 omega  117.00  143.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  172.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   98.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   67.00   93.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   89.00  149.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0716697000
_diffrn_orient_matrix_UB_12      -0.0801020000
_diffrn_orient_matrix_UB_13      0.0468366000
_diffrn_orient_matrix_UB_21      0.0806934000
_diffrn_orient_matrix_UB_22      0.1185659000
_diffrn_orient_matrix_UB_23      0.0080962000
_diffrn_orient_matrix_UB_31      -0.0701039000
_diffrn_orient_matrix_UB_32      0.0545880000
_diffrn_orient_matrix_UB_33      0.0512957000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3952
_reflns_number_total             4731
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.044
_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)+(0.0523P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_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
Au1 Au 0.47237(2) 0.16765(2) 0.48783(2) 0.04019(10) Uani 1 1 d . . . . .
C1 C 0.3475(4) 0.4154(6) 0.2777(3) 0.0356(12) Uani 1 1 d . . . . .
C2 C 0.2897(4) 0.2934(6) 0.3023(2) 0.0333(11) Uani 1 1 d . . . . .
H2 H 0.2502 0.2448 0.2693 0.040 Uiso 1 1 calc R . . . .
C3 C 0.3865(4) 0.2080(5) 0.3308(2) 0.0324(11) Uani 1 1 d . . . . .
H3 H 0.3912 0.1206 0.3115 0.039 Uiso 1 1 calc R . . . .
C4 C 0.4915(5) 0.2900(6) 0.3236(3) 0.0361(12) Uani 1 1 d . . . . .
C5 C 0.2222(5) 0.1001(6) 0.3994(3) 0.0403(13) Uani 1 1 d . . . . .
H5A H 0.2343 0.0213 0.3752 0.048 Uiso 1 1 calc R . . . .
H5B H 0.1937 0.0735 0.4381 0.048 Uiso 1 1 calc R . . . .
C6 C 0.1417(5) 0.1967(6) 0.3659(3) 0.0367(12) Uani 1 1 d . . . . .
H6A H 0.0784 0.2155 0.3904 0.044 Uiso 1 1 calc R . . . .
H6B H 0.1141 0.1580 0.3278 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2079(4) 0.3280(5) 0.3537(2) 0.0301(11) Uani 1 1 d . . . . .
C8 C 0.1342(5) 0.4470(6) 0.3405(2) 0.0351(11) Uani 1 1 d . . . . .
C9 C 0.1644(6) 0.5754(6) 0.3566(3) 0.0485(15) Uani 1 1 d . . . . .
H9 H 0.2341 0.5911 0.3755 0.058 Uiso 1 1 calc R . . . .
C10 C 0.0921(8) 0.6810(7) 0.3448(4) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.1114 0.7661 0.3581 0.075 Uiso 1 1 calc R . . . .
C11 C -0.0071(7) 0.6595(9) 0.3138(4) 0.070(3) Uani 1 1 d . . . . .
H11 H -0.0549 0.7304 0.3050 0.084 Uiso 1 1 calc R . . . .
C12 C -0.0363(6) 0.5358(9) 0.2960(4) 0.066(2) Uani 1 1 d . . . . .
H12 H -0.1041 0.5220 0.2747 0.080 Uiso 1 1 calc R . . . .
C13 C 0.0335(5) 0.4293(8) 0.3091(3) 0.0494(16) Uani 1 1 d . . . . .
H13 H 0.0121 0.3445 0.2964 0.059 Uiso 1 1 calc R . . . .
C14 C 0.5357(4) 0.5173(6) 0.2860(3) 0.0405(13) Uani 1 1 d . . . . .
C15 C 0.5379(8) 0.6217(9) 0.3253(4) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.4904 0.6234 0.3575 0.086 Uiso 1 1 calc R . . . .
C16 C 0.6117(9) 0.7253(10) 0.3168(5) 0.087(3) Uani 1 1 d . . . . .
H16 H 0.6145 0.7957 0.3441 0.104 Uiso 1 1 calc R . . . .
C17 C 0.6799(7) 0.7262(8) 0.2694(5) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.7282 0.7971 0.2639 0.085 Uiso 1 1 calc R . . . .
C18 C 0.6769(6) 0.6244(9) 0.2310(5) 0.071(2) Uani 1 1 d . . . . .
H18 H 0.7243 0.6243 0.1988 0.086 Uiso 1 1 calc R . . . .
C19 C 0.6039(6) 0.5172(7) 0.2380(4) 0.0559(17) Uani 1 1 d . . . . .
H19 H 0.6019 0.4471 0.2105 0.067 Uiso 1 1 calc R . . . .
C20 C 0.2589(4) 0.4068(5) 0.4637(2) 0.0319(11) Uani 1 1 d . . . . .
C21 C 0.3385(6) 0.4856(7) 0.4927(3) 0.0491(15) Uani 1 1 d . . . . .
H21 H 0.4054 0.5026 0.4744 0.059 Uiso 1 1 calc R . . . .
C22 C 0.3196(7) 0.5397(8) 0.5489(3) 0.0622(19) Uani 1 1 d . . . . .
H22 H 0.3748 0.5903 0.5689 0.075 Uiso 1 1 calc R . . . .
C23 C 0.2202(8) 0.5190(8) 0.5752(3) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.2086 0.5539 0.6135 0.082 Uiso 1 1 calc R . . . .
C24 C 0.1370(7) 0.4467(9) 0.5454(3) 0.067(2) Uani 1 1 d . . . . .
H24 H 0.0682 0.4359 0.5626 0.081 Uiso 1 1 calc R . . . .
C25 C 0.1566(6) 0.3906(8) 0.4900(3) 0.0527(16) Uani 1 1 d . . . . .
H25 H 0.1007 0.3412 0.4698 0.063 Uiso 1 1 calc R . . . .
Cl1 Cl 0.59375(17) 0.15876(18) 0.57131(9) 0.0643(5) Uani 1 1 d . . . . .
N1 N 0.4604(4) 0.4086(5) 0.2953(2) 0.0339(10) Uani 1 1 d . . . . .
N2 N 0.2880(4) 0.3489(4) 0.4068(2) 0.0305(9) Uani 1 1 d . . . . .
O1 O 0.3054(3) 0.5026(5) 0.2482(2) 0.0508(11) Uani 1 1 d . . . . .
O2 O 0.5854(3) 0.2585(4) 0.3383(2) 0.0450(10) Uani 1 1 d . . . . .
P1 P 0.35051(11) 0.19586(14) 0.41036(6) 0.0322(3) Uani 1 1 d . . . . .
C26 C 0.2120(12) 0.8828(14) 0.5537(6) 0.113(4) Uani 1 1 d . . . . .
H26A H 0.2763 0.8662 0.5297 0.135 Uiso 1 1 calc R . . . .
H26B H 0.2178 0.8261 0.5893 0.135 Uiso 1 1 calc R . . . .
Cl2 Cl 0.2117(5) 1.0503(4) 0.57657(17) 0.1574(18) Uani 1 1 d . . . . .
Cl3 Cl 0.0922(3) 0.8450(4) 0.5117(2) 0.1364(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.2946(16) . ?
Au1 P1 2.2136(14) . ?
C1 C2 1.521(7) . ?
C1 N1 1.391(7) . ?
C1 O1 1.191(7) . ?
C2 H2 0.9800 . ?
C2 C3 1.554(7) . ?
C2 C7 1.572(7) . ?
C3 H3 0.9800 . ?
C3 C4 1.519(8) . ?
C3 P1 1.829(6) . ?
C4 N1 1.390(8) . ?
C4 O2 1.199(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.535(8) . ?
C5 P1 1.821(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.570(7) . ?
C7 C8 1.508(7) . ?
C7 N2 1.493(6) . ?
C8 C9 1.383(9) . ?
C8 C13 1.374(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.346(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(10) . ?
C14 C19 1.367(9) . ?
C14 N1 1.439(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.355(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.328(13) . ?
C18 H18 0.9300 . ?
C18 C19 1.402(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(8) . ?
C20 C25 1.388(8) . ?
C20 N2 1.442(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.364(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(10) . ?
C25 H25 0.9300 . ?
N2 P1 1.712(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 Cl2 1.759(14) . ?
C26 Cl3 1.715(14) . ?

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 Au1 Cl1 174.37(6) . . ?
N1 C1 C2 108.3(5) . . ?
O1 C1 C2 126.9(5) . . ?
O1 C1 N1 124.8(5) . . ?
C1 C2 H2 110.5 . . ?
C1 C2 C3 104.3(4) . . ?
C1 C2 C7 112.8(4) . . ?
C3 C2 H2 110.5 . . ?
C3 C2 C7 108.0(4) . . ?
C7 C2 H2 110.5 . . ?
C2 C3 H3 112.2 . . ?
C2 C3 P1 102.7(4) . . ?
C4 C3 C2 105.3(4) . . ?
C4 C3 H3 112.2 . . ?
C4 C3 P1 111.7(4) . . ?
P1 C3 H3 112.2 . . ?
N1 C4 C3 107.9(5) . . ?
O2 C4 C3 126.8(6) . . ?
O2 C4 N1 125.3(6) . . ?
H5A C5 H5B 109.0 . . ?
C6 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
C6 C5 P1 103.7(4) . . ?
P1 C5 H5A 111.0 . . ?
P1 C5 H5B 111.0 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
C5 C6 C7 107.7(4) . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 H6A 110.2 . . ?
C7 C6 H6B 110.2 . . ?
C6 C7 C2 105.9(4) . . ?
C8 C7 C2 114.5(4) . . ?
C8 C7 C6 113.9(4) . . ?
N2 C7 C2 101.3(4) . . ?
N2 C7 C6 107.2(4) . . ?
N2 C7 C8 113.0(4) . . ?
C9 C8 C7 123.2(5) . . ?
C13 C8 C7 119.2(5) . . ?
C13 C8 C9 117.7(6) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.9(7) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(7) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.8(7) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C19 119.9(7) . . ?
C15 C14 N1 119.3(6) . . ?
C19 C14 N1 120.7(6) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.2(9) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(9) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(8) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(8) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 118.8(7) . . ?
C14 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C21 C20 C25 118.8(5) . . ?
C21 C20 N2 116.5(5) . . ?
C25 C20 N2 124.7(5) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(6) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(7) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(7) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(7) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.8(7) . . ?
C24 C25 H25 119.6 . . ?
C1 N1 C14 122.1(5) . . ?
C4 N1 C1 113.8(5) . . ?
C4 N1 C14 124.0(5) . . ?
C7 N2 P1 100.0(3) . . ?
C20 N2 C7 124.5(4) . . ?
C20 N2 P1 116.5(4) . . ?
C3 P1 Au1 124.89(18) . . ?
C5 P1 Au1 123.9(2) . . ?
C5 P1 C3 98.2(3) . . ?
N2 P1 Au1 114.99(16) . . ?
N2 P1 C3 91.0(2) . . ?
N2 P1 C5 96.0(3) . . ?
H26A C26 H26B 108.1 . . ?
Cl2 C26 H26A 109.5 . . ?
Cl2 C26 H26B 109.5 . . ?
Cl3 C26 H26A 109.5 . . ?
Cl3 C26 H26B 109.5 . . ?
Cl3 C26 Cl2 110.8(7) . . ?

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
C1 C2 C3 C4 2.9(6) . . . . ?
C1 C2 C3 P1 120.0(4) . . . . ?
C1 C2 C7 C6 170.9(4) . . . . ?
C1 C2 C7 C8 44.5(6) . . . . ?
C1 C2 C7 N2 -77.4(5) . . . . ?
C2 C1 N1 C4 6.6(6) . . . . ?
C2 C1 N1 C14 -171.8(5) . . . . ?
C2 C3 C4 N1 0.7(6) . . . . ?
C2 C3 C4 O2 -177.9(6) . . . . ?
C2 C3 P1 Au1 -152.7(3) . . . . ?
C2 C3 P1 C5 65.4(4) . . . . ?
C2 C3 P1 N2 -30.9(4) . . . . ?
C2 C7 C8 C9 -90.1(7) . . . . ?
C2 C7 C8 C13 87.7(6) . . . . ?
C2 C7 N2 C20 168.1(5) . . . . ?
C2 C7 N2 P1 -59.8(4) . . . . ?
C3 C2 C7 C6 -74.4(5) . . . . ?
C3 C2 C7 C8 159.3(4) . . . . ?
C3 C2 C7 N2 37.3(5) . . . . ?
C3 C4 N1 C1 -4.6(6) . . . . ?
C3 C4 N1 C14 173.8(5) . . . . ?
C4 C3 P1 Au1 -40.3(5) . . . . ?
C4 C3 P1 C5 177.7(4) . . . . ?
C4 C3 P1 N2 81.5(4) . . . . ?
C5 C6 C7 C2 72.6(6) . . . . ?
C5 C6 C7 C8 -160.7(5) . . . . ?
C5 C6 C7 N2 -35.0(6) . . . . ?
C6 C5 P1 Au1 150.0(3) . . . . ?
C6 C5 P1 C3 -67.5(4) . . . . ?
C6 C5 P1 N2 24.4(4) . . . . ?
C6 C7 C8 C9 147.9(6) . . . . ?
C6 C7 C8 C13 -34.4(7) . . . . ?
C6 C7 N2 C20 -81.2(6) . . . . ?
C6 C7 N2 P1 50.9(4) . . . . ?
C7 C2 C3 C4 -117.3(5) . . . . ?
C7 C2 C3 P1 -0.2(5) . . . . ?
C7 C8 C9 C10 -178.1(6) . . . . ?
C7 C8 C13 C12 180.0(6) . . . . ?
C7 N2 P1 Au1 -175.8(2) . . . . ?
C7 N2 P1 C3 54.4(3) . . . . ?
C7 N2 P1 C5 -44.0(4) . . . . ?
C8 C7 N2 C20 45.1(7) . . . . ?
C8 C7 N2 P1 177.2(4) . . . . ?
C8 C9 C10 C11 -3.9(11) . . . . ?
C9 C8 C13 C12 -2.1(10) . . . . ?
C9 C10 C11 C12 1.7(12) . . . . ?
C10 C11 C12 C13 0.2(13) . . . . ?
C11 C12 C13 C8 0.0(12) . . . . ?
C13 C8 C9 C10 4.1(9) . . . . ?
C14 C15 C16 C17 1.4(16) . . . . ?
C15 C14 C19 C18 1.3(11) . . . . ?
C15 C14 N1 C1 79.9(9) . . . . ?
C15 C14 N1 C4 -98.4(8) . . . . ?
C15 C16 C17 C18 -1.0(15) . . . . ?
C16 C17 C18 C19 0.8(14) . . . . ?
C17 C18 C19 C14 -0.9(13) . . . . ?
C19 C14 C15 C16 -1.6(13) . . . . ?
C19 C14 N1 C1 -99.6(7) . . . . ?
C19 C14 N1 C4 82.2(8) . . . . ?
C20 C21 C22 C23 -2.2(12) . . . . ?
C20 N2 P1 Au1 -38.9(4) . . . . ?
C20 N2 P1 C3 -168.7(4) . . . . ?
C20 N2 P1 C5 92.9(4) . . . . ?
C21 C20 C25 C24 -3.2(11) . . . . ?
C21 C20 N2 C7 -144.3(5) . . . . ?
C21 C20 N2 P1 90.3(6) . . . . ?
C21 C22 C23 C24 -1.5(14) . . . . ?
C22 C23 C24 C25 2.8(14) . . . . ?
C23 C24 C25 C20 -0.5(13) . . . . ?
C25 C20 C21 C22 4.5(10) . . . . ?
C25 C20 N2 C7 34.3(9) . . . . ?
C25 C20 N2 P1 -91.0(6) . . . . ?
N1 C1 C2 C3 -5.6(6) . . . . ?
N1 C1 C2 C7 111.3(5) . . . . ?
N1 C14 C15 C16 179.0(8) . . . . ?
N1 C14 C19 C18 -179.3(6) . . . . ?
N2 C7 C8 C9 25.2(7) . . . . ?
N2 C7 C8 C13 -157.0(5) . . . . ?
N2 C20 C21 C22 -176.8(6) . . . . ?
N2 C20 C25 C24 178.2(7) . . . . ?
O1 C1 C2 C3 174.0(6) . . . . ?
O1 C1 C2 C7 -69.0(8) . . . . ?
O1 C1 N1 C4 -173.1(6) . . . . ?
O1 C1 N1 C14 8.5(9) . . . . ?
O2 C4 N1 C1 174.0(6) . . . . ?
O2 C4 N1 C14 -7.6(9) . . . . ?
P1 C3 C4 N1 -110.1(4) . . . . ?
P1 C3 C4 O2 71.3(7) . . . . ?
P1 C5 C6 C7 2.9(6) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1 5 10 0.0881 1.0727 4.5963 9.8650 0.1708 0.7114 0.6817
2 -4 -11 0.1675 2.2301 -3.6204 -11.3544 -0.0820 -0.3412 -0.9364
-6 -4 -2 0.0896 -6.1034 -3.8521 -2.2023 -0.2320 -0.9671 0.1046
-3 1 13 0.1477 -3.4786 0.9139 12.9254 0.2829 -0.0677 0.9568
-5 5 -2 0.0647 -4.7207 5.0625 -2.1078 -0.8426 0.2022 0.4992
2 1 -14 0.1431 1.6712 1.0598 -13.9148 -0.6168 0.1479 -0.7731
3 -5 8 0.0590 2.9374 -4.5461 8.4881 0.9722 -0.2333 -0.0187
2 6 -3 0.1264 2.0000 6.0000 -3.0000 -0.4778 0.8485 0.0334
6 2 6 0.0356 6.0000 2.0000 6.0000 0.5508 0.7699 -0.0037
3 -6 5 0.0541 3.0000 -6.0000 5.0000 0.9298 -0.4288 -0.2814

_olex2_date_sample_data_collection 1542348661.19
_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_20180105
_database_code_depnum_ccdc_archive 'CCDC 1863788'
loop_
_audit_author_name
_audit_author_address
x70715
;zzu
China
;
_audit_update_record             
;
2018-08-24 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;
_audit_creation_date             2018-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 N O7 P W'
_chemical_formula_sum            'C25 H22 N O7 P W'
_chemical_formula_weight         663.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H37O4N2W1
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9036(3)
_cell_length_b                   19.9413(5)
_cell_length_c                   12.7372(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.901(3)
_cell_angle_gamma                90
_cell_volume                     2635.41(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3495
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7520
_cell_measurement_theta_min      3.9030
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.499
_exptl_absorpt_coefficient_mu    4.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12479
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.331
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   19.20   0.8000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   32.00   67.20   0.8000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661 -178.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00  -18.00   0.8000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -77.0000   60.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   41.00   0.8000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -77.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00  -20.80   0.8000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -37.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
  6 omega    5.00   84.20   0.8000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   57.0000 -150.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0206990000
_diffrn_orient_matrix_UB_12      0.0338804000
_diffrn_orient_matrix_UB_13      -0.0036667000
_diffrn_orient_matrix_UB_21      -0.0597155000
_diffrn_orient_matrix_UB_22      -0.0103686000
_diffrn_orient_matrix_UB_23      0.0059684000
_diffrn_orient_matrix_UB_31      0.0259786000
_diffrn_orient_matrix_UB_32      0.0031976000
_diffrn_orient_matrix_UB_33      0.0581134000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3977
_reflns_number_total             5385
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.025
_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)+(0.0231P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24A-C25A
 1.55 with sigma of 0.02
 O7-C24
 1.43 with sigma of 0.02
 O7-C24A
 1.43 with sigma of 0.02
 C24-C25
 1.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24A) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C24) = Uanis(C24A)
Uanis(C25) = Uanis(C25A)
4. Others
 Sof(C24A)=Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C24(H24A,H24B), C24A(H24C,H24D)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8874(5) 0.6720(3) 0.5126(5) 0.0675(17) Uani 1 1 d . . . . .
C2 C 0.9863(5) 0.5808(3) 0.3738(5) 0.0745(18) Uani 1 1 d . . . . .
C3 C 1.1298(5) 0.6942(3) 0.4835(5) 0.0672(16) Uani 1 1 d . . . . .
C4 C 1.0242(5) 0.6993(3) 0.2518(6) 0.0697(17) Uani 1 1 d . . . . .
C5 C 0.9175(5) 0.7816(3) 0.3827(5) 0.0664(16) Uani 1 1 d . . . . .
C6 C 0.7174(5) 0.6374(3) 0.1030(4) 0.0611(15) Uani 1 1 d . . . . .
H6A H 0.7294 0.6739 0.0568 0.073 Uiso 1 1 calc R . . . .
H6B H 0.7785 0.6020 0.1030 0.073 Uiso 1 1 calc R . . . .
C7 C 0.5772(4) 0.6107(3) 0.0620(4) 0.0490(13) Uani 1 1 d . . . . .
H7 H 0.5801 0.5619 0.0544 0.059 Uiso 1 1 calc R . . . .
C8 C 0.6266(4) 0.7377(2) 0.2059(4) 0.0543(13) Uani 1 1 d . . . . .
H8A H 0.6288 0.7637 0.2708 0.065 Uiso 1 1 calc R . . . .
H8B H 0.6478 0.7667 0.1529 0.065 Uiso 1 1 calc R . . . .
C9 C 0.4931(4) 0.7046(2) 0.1551(4) 0.0493(12) Uani 1 1 d . . . . .
H9A H 0.4536 0.7209 0.0806 0.059 Uiso 1 1 calc R . . . .
H9B H 0.4369 0.7155 0.1987 0.059 Uiso 1 1 calc R . . . .
C10 C 0.5131(4) 0.6272(2) 0.1538(4) 0.0436(11) Uani 1 1 d . . . . .
C11 C 0.3952(4) 0.5844(2) 0.1425(3) 0.0431(11) Uani 1 1 d . . . . .
C12 C 0.2722(5) 0.6116(3) 0.1107(4) 0.0637(15) Uani 1 1 d . . . . .
H12 H 0.2610 0.6575 0.0986 0.076 Uiso 1 1 calc R . . . .
C13 C 0.1659(5) 0.5705(3) 0.0969(5) 0.0821(19) Uani 1 1 d . . . . .
H13 H 0.0838 0.5892 0.0765 0.099 Uiso 1 1 calc R . . . .
C14 C 0.1796(6) 0.5033(3) 0.1129(5) 0.0738(17) Uani 1 1 d . . . . .
H14 H 0.1076 0.4761 0.1026 0.089 Uiso 1 1 calc R . . . .
C15 C 0.3006(6) 0.4760(3) 0.1443(4) 0.0652(16) Uani 1 1 d . . . . .
H15 H 0.3107 0.4300 0.1556 0.078 Uiso 1 1 calc R . . . .
C16 C 0.4073(5) 0.5158(3) 0.1591(4) 0.0542(13) Uani 1 1 d . . . . .
H16 H 0.4889 0.4965 0.1806 0.065 Uiso 1 1 calc R . . . .
C17 C 0.6036(5) 0.5990(2) 0.3606(4) 0.0462(12) Uani 1 1 d . . . . .
C18 C 0.6786(5) 0.5505(3) 0.4265(5) 0.0697(16) Uani 1 1 d . . . . .
H18 H 0.7367 0.5258 0.4018 0.084 Uiso 1 1 calc R . . . .
C19 C 0.6670(7) 0.5387(4) 0.5311(6) 0.093(2) Uani 1 1 d . . . . .
H19 H 0.7181 0.5064 0.5768 0.112 Uiso 1 1 calc R . . . .
C20 C 0.5799(8) 0.5747(5) 0.5661(5) 0.100(3) Uani 1 1 d . . . . .
H20 H 0.5723 0.5667 0.6358 0.120 Uiso 1 1 calc R . . . .
C21 C 0.5053(7) 0.6216(4) 0.5010(5) 0.088(2) Uani 1 1 d . . . . .
H21 H 0.4457 0.6454 0.5253 0.105 Uiso 1 1 calc R . . . .
C22 C 0.5170(6) 0.6346(3) 0.3978(4) 0.0654(15) Uani 1 1 d . . . . .
H22 H 0.4662 0.6675 0.3534 0.079 Uiso 1 1 calc R . . . .
C23 C 0.5023(6) 0.6400(3) -0.0484(4) 0.0657(16) Uani 1 1 d . . . . .
C24 C 0.3086(10) 0.6337(6) -0.1954(8) 0.089(3) Uani 0.786(16) 1 d D U P A 1
H24A H 0.3479 0.6324 -0.2541 0.107 Uiso 0.786(16) 1 calc R . P A 1
H24B H 0.2888 0.6799 -0.1832 0.107 Uiso 0.786(16) 1 calc R . P A 1
C25 C 0.1885(9) 0.5915(8) -0.2246(10) 0.140(5) Uani 0.786(16) 1 d D . P A 1
H25A H 0.1279 0.6083 -0.2911 0.210 Uiso 0.786(16) 1 calc GR . P A 1
H25B H 0.1509 0.5934 -0.1657 0.210 Uiso 0.786(16) 1 calc GR . P A 1
H25C H 0.2099 0.5459 -0.2357 0.210 Uiso 0.786(16) 1 calc GR . P A 1
N1 N 0.6234(3) 0.60990(17) 0.2547(3) 0.0388(9) Uani 1 1 d . . . . .
O1 O 0.8576(5) 0.6714(2) 0.5901(4) 0.1032(17) Uani 1 1 d . . . . .
O2 O 1.0072(5) 0.5254(3) 0.3708(5) 0.130(2) Uani 1 1 d . . . . .
O3 O 1.2312(4) 0.7022(3) 0.5442(4) 0.1087(17) Uani 1 1 d . . . . .
O4 O 1.0659(5) 0.7115(3) 0.1822(4) 0.1128(18) Uani 1 1 d . . . . .
O5 O 0.8969(5) 0.8363(2) 0.3864(4) 0.1085(17) Uani 1 1 d . . . . .
O6 O 0.5314(5) 0.6873(2) -0.0925(4) 0.1053(17) Uani 1 1 d . . . . .
O7 O 0.3953(4) 0.6043(2) -0.0936(3) 0.0796(12) Uani 1 1 d D . . . .
P1 P 0.73726(12) 0.66639(6) 0.24202(10) 0.0443(3) Uani 1 1 d . . . . .
W1 W 0.95324(2) 0.68118(2) 0.37858(2) 0.04772(9) Uani 1 1 d . . . . .
C24A C 0.318(4) 0.603(2) -0.2090(18) 0.089(3) Uani 0.214(16) 1 d D U P A 2
H24C H 0.2955 0.5578 -0.2365 0.107 Uiso 0.214(16) 1 calc R . P A 2
H24D H 0.3583 0.6268 -0.2563 0.107 Uiso 0.214(16) 1 calc R . P A 2
C25A C 0.205(4) 0.641(3) -0.191(4) 0.140(5) Uani 0.214(16) 1 d D . P A 2
H25D H 0.1486 0.6559 -0.2604 0.210 Uiso 0.214(16) 1 calc GR . P A 2
H25E H 0.2370 0.6791 -0.1441 0.210 Uiso 0.214(16) 1 calc GR . P A 2
H25F H 0.1590 0.6120 -0.1560 0.210 Uiso 0.214(16) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.129(6) . ?
C1 W1 2.054(6) . ?
C2 O2 1.131(7) . ?
C2 W1 2.039(7) . ?
C3 O3 1.149(6) . ?
C3 W1 1.995(6) . ?
C4 O4 1.140(7) . ?
C4 W1 2.026(7) . ?
C5 O5 1.118(7) . ?
C5 W1 2.043(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.550(6) . ?
C6 P1 1.811(5) . ?
C7 H7 0.9800 . ?
C7 C10 1.571(6) . ?
C7 C23 1.510(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.547(6) . ?
C8 P1 1.830(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.560(6) . ?
C10 C11 1.512(6) . ?
C10 N1 1.505(5) . ?
C11 C12 1.388(6) . ?
C11 C16 1.382(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.355(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(7) . ?
C17 C22 1.377(7) . ?
C17 N1 1.446(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.345(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(7) . ?
C22 H22 0.9300 . ?
C23 O6 1.190(6) . ?
C23 O7 1.336(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.504(12) . ?
C24 O7 1.471(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N1 P1 1.720(4) . ?
O7 C24A 1.452(18) . ?
P1 W1 2.4779(12) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C24A C25A 1.53(2) . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 W1 174.3(5) . . ?
O2 C2 W1 178.4(6) . . ?
O3 C3 W1 179.5(6) . . ?
O4 C4 W1 177.7(6) . . ?
O5 C5 W1 178.8(6) . . ?
H6A C6 H6B 108.9 . . ?
C7 C6 H6A 110.9 . . ?
C7 C6 H6B 110.9 . . ?
C7 C6 P1 104.4(3) . . ?
P1 C6 H6A 110.9 . . ?
P1 C6 H6B 110.9 . . ?
C6 C7 H7 108.5 . . ?
C6 C7 C10 107.2(4) . . ?
C10 C7 H7 108.5 . . ?
C23 C7 C6 112.1(4) . . ?
C23 C7 H7 108.5 . . ?
C23 C7 C10 112.0(4) . . ?
H8A C8 H8B 109.0 . . ?
C9 C8 H8A 111.0 . . ?
C9 C8 H8B 111.0 . . ?
C9 C8 P1 103.7(3) . . ?
P1 C8 H8A 111.0 . . ?
P1 C8 H8B 111.0 . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
C8 C9 C10 108.1(4) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C9 C10 C7 108.1(4) . . ?
C11 C10 C7 111.8(4) . . ?
C11 C10 C9 116.3(4) . . ?
N1 C10 C7 99.5(3) . . ?
N1 C10 C9 107.2(3) . . ?
N1 C10 C11 112.7(4) . . ?
C12 C11 C10 121.6(4) . . ?
C16 C11 C10 120.3(4) . . ?
C16 C11 C12 118.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 119.6(5) . . ?
C18 C17 N1 116.4(5) . . ?
C22 C17 N1 124.0(5) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(7) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(7) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.3(6) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
O6 C23 C7 126.9(6) . . ?
O6 C23 O7 122.9(5) . . ?
O7 C23 C7 110.2(5) . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
O7 C24 H24A 110.6 . . ?
O7 C24 H24B 110.6 . . ?
O7 C24 C25 105.7(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 N1 P1 100.4(3) . . ?
C17 N1 C10 121.4(4) . . ?
C17 N1 P1 120.3(3) . . ?
C23 O7 C24 114.0(6) . . ?
C23 O7 C24A 127(2) . . ?
C6 P1 C8 97.5(2) . . ?
C6 P1 W1 121.77(17) . . ?
C8 P1 W1 119.69(16) . . ?
N1 P1 C6 90.6(2) . . ?
N1 P1 C8 95.3(2) . . ?
N1 P1 W1 124.73(13) . . ?
C1 W1 P1 94.22(15) . . ?
C2 W1 C1 92.7(2) . . ?
C2 W1 C5 179.2(2) . . ?
C2 W1 P1 90.03(16) . . ?
C3 W1 C1 88.1(2) . . ?
C3 W1 C2 90.3(2) . . ?
C3 W1 C4 89.1(2) . . ?
C3 W1 C5 90.4(2) . . ?
C3 W1 P1 177.66(17) . . ?
C4 W1 C1 174.4(2) . . ?
C4 W1 C2 92.1(2) . . ?
C4 W1 C5 88.2(2) . . ?
C4 W1 P1 88.58(17) . . ?
C5 W1 C1 87.0(2) . . ?
C5 W1 P1 89.26(15) . . ?
O7 C24A H24C 112.8 . . ?
O7 C24A H24D 112.8 . . ?
O7 C24A C25A 94(2) . . ?
H24C C24A H24D 110.3 . . ?
C25A C24A H24C 112.8 . . ?
C25A C24A H24D 112.8 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C7 C10 C9 70.1(5) . . . . ?
C6 C7 C10 C11 -160.8(4) . . . . ?
C6 C7 C10 N1 -41.6(5) . . . . ?
C6 C7 C23 O6 -14.5(9) . . . . ?
C6 C7 C23 O7 164.5(4) . . . . ?
C7 C6 P1 C8 -68.2(4) . . . . ?
C7 C6 P1 N1 27.2(4) . . . . ?
C7 C6 P1 W1 159.8(3) . . . . ?
C7 C10 C11 C12 -110.9(5) . . . . ?
C7 C10 C11 C16 66.2(5) . . . . ?
C7 C10 N1 C17 -162.9(4) . . . . ?
C7 C10 N1 P1 61.5(3) . . . . ?
C7 C23 O7 C24 173.3(7) . . . . ?
C7 C23 O7 C24A -160.5(19) . . . . ?
C8 C9 C10 C7 -72.4(5) . . . . ?
C8 C9 C10 C11 161.0(4) . . . . ?
C8 C9 C10 N1 34.0(5) . . . . ?
C9 C8 P1 C6 66.1(4) . . . . ?
C9 C8 P1 N1 -25.2(3) . . . . ?
C9 C8 P1 W1 -160.6(2) . . . . ?
C9 C10 C11 C12 13.8(6) . . . . ?
C9 C10 C11 C16 -169.1(4) . . . . ?
C9 C10 N1 C17 84.7(5) . . . . ?
C9 C10 N1 P1 -50.8(4) . . . . ?
C10 C7 C23 O6 106.1(7) . . . . ?
C10 C7 C23 O7 -74.9(6) . . . . ?
C10 C11 C12 C13 177.5(5) . . . . ?
C10 C11 C16 C15 -177.0(4) . . . . ?
C10 N1 P1 C6 -53.3(3) . . . . ?
C10 N1 P1 C8 44.2(3) . . . . ?
C10 N1 P1 W1 176.3(2) . . . . ?
C11 C10 N1 C17 -44.4(5) . . . . ?
C11 C10 N1 P1 -179.9(3) . . . . ?
C11 C12 C13 C14 -0.8(9) . . . . ?
C12 C11 C16 C15 0.1(7) . . . . ?
C12 C13 C14 C15 0.7(10) . . . . ?
C13 C14 C15 C16 -0.3(9) . . . . ?
C14 C15 C16 C11 -0.1(8) . . . . ?
C16 C11 C12 C13 0.3(8) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
C17 N1 P1 C6 170.5(4) . . . . ?
C17 N1 P1 C8 -91.9(4) . . . . ?
C17 N1 P1 W1 40.2(4) . . . . ?
C18 C17 C22 C21 -0.1(8) . . . . ?
C18 C17 N1 C10 144.3(4) . . . . ?
C18 C17 N1 P1 -88.7(5) . . . . ?
C18 C19 C20 C21 -0.1(11) . . . . ?
C19 C20 C21 C22 -0.8(11) . . . . ?
C20 C21 C22 C17 0.9(9) . . . . ?
C22 C17 C18 C19 -0.7(8) . . . . ?
C22 C17 N1 C10 -36.8(6) . . . . ?
C22 C17 N1 P1 90.3(5) . . . . ?
C23 C7 C10 C9 -53.3(5) . . . . ?
C23 C7 C10 C11 75.9(5) . . . . ?
C23 C7 C10 N1 -164.9(4) . . . . ?
C23 O7 C24A C25A -109(3) . . . . ?
C25 C24 O7 C23 -173.1(11) . . . . ?
N1 C10 C11 C12 138.0(5) . . . . ?
N1 C10 C11 C16 -44.9(6) . . . . ?
N1 C17 C18 C19 178.3(5) . . . . ?
N1 C17 C22 C21 -179.1(5) . . . . ?
O6 C23 O7 C24 -7.6(10) . . . . ?
O6 C23 O7 C24A 19(2) . . . . ?
P1 C6 C7 C10 5.4(5) . . . . ?
P1 C6 C7 C23 128.7(4) . . . . ?
P1 C8 C9 C10 -1.9(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_201706122_sq
_database_code_depnum_ccdc_archive 'CCDC 1863780'
loop_
_audit_author_name
_audit_author_address
xytrq
;zzu
China
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-04-04 downloaded from the CCDC.
;
_audit_creation_date             2019-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H21 N2 O7 P W'
_chemical_formula_sum            'C30 H21 N2 O7 P W'
_chemical_formula_weight         736.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H70N2O2P1W1
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.6471(6)
_cell_length_b                   11.9030(3)
_cell_length_c                   11.9069(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.994(3)
_cell_angle_gamma                90
_cell_volume                     2922.29(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3720
_cell_measurement_theta_min      3.8910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11559
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         3.423
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00   19.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000  150.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   43.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -19.0000  -60.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -52.00   36.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -19.0000 -150.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0171259000
_diffrn_orient_matrix_UB_12      0.0394046000
_diffrn_orient_matrix_UB_13      0.0318993000
_diffrn_orient_matrix_UB_21      -0.0276528000
_diffrn_orient_matrix_UB_22      -0.0065299000
_diffrn_orient_matrix_UB_23      -0.0372569000
_diffrn_orient_matrix_UB_31      -0.0112055000
_diffrn_orient_matrix_UB_32      -0.0442460000
_diffrn_orient_matrix_UB_33      0.0339053000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3998
_reflns_number_total             5209
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0083P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0024(3) 0.3537(5) 0.1288(5) 0.0673(18) Uani 1 1 d . . . . .
C2 C 0.1163(3) 0.2327(5) 0.1950(5) 0.0585(17) Uani 1 1 d . . . . .
C3 C 0.1200(3) 0.4115(4) 0.0364(5) 0.0498(15) Uani 1 1 d . . . . .
C4 C 0.0547(3) 0.5575(5) 0.1979(5) 0.0603(18) Uani 1 1 d . . . . .
C5 C 0.0581(3) 0.3779(4) 0.3539(5) 0.0566(16) Uani 1 1 d . . . . .
C6 C 0.2065(3) 0.4636(4) 0.4321(4) 0.0460(14) Uani 1 1 d . . . . .
H6A H 0.1699 0.5037 0.4605 0.055 Uiso 1 1 calc R . . . .
H6B H 0.2099 0.3908 0.4686 0.055 Uiso 1 1 calc R . . . .
C7 C 0.2691(2) 0.5307(4) 0.4529(4) 0.0391(13) Uani 1 1 d . . . . .
H7A H 0.2997 0.4884 0.5007 0.047 Uiso 1 1 calc R . . . .
H7B H 0.2600 0.6010 0.4902 0.047 Uiso 1 1 calc R . . . .
C8 C 0.2981(2) 0.5542(3) 0.3362(4) 0.0352(12) Uani 1 1 d . . . . .
C9 C 0.3452(2) 0.6516(4) 0.3372(4) 0.0344(12) Uani 1 1 d . . . . .
C10 C 0.3613(2) 0.7060(4) 0.2382(4) 0.0422(13) Uani 1 1 d . . . . .
H10 H 0.3429 0.6819 0.1694 0.051 Uiso 1 1 calc R . . . .
C11 C 0.4043(3) 0.7953(4) 0.2420(5) 0.0481(14) Uani 1 1 d . . . . .
H11 H 0.4151 0.8296 0.1753 0.058 Uiso 1 1 calc R . . . .
C12 C 0.4312(3) 0.8341(4) 0.3424(5) 0.0497(15) Uani 1 1 d . . . . .
H12 H 0.4602 0.8938 0.3436 0.060 Uiso 1 1 calc R . . . .
C13 C 0.4149(3) 0.7844(4) 0.4411(5) 0.0589(16) Uani 1 1 d . . . . .
H13 H 0.4324 0.8109 0.5096 0.071 Uiso 1 1 calc R . . . .
C14 C 0.3720(3) 0.6937(4) 0.4377(4) 0.0501(14) Uani 1 1 d . . . . .
H14 H 0.3611 0.6605 0.5048 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2113(2) 0.6703(3) 0.2256(4) 0.0304(11) Uani 1 1 d . . . . .
C16 C 0.2078(2) 0.7573(4) 0.3033(4) 0.0407(13) Uani 1 1 d . . . . .
H16 H 0.2271 0.7496 0.3752 0.049 Uiso 1 1 calc R . . . .
C17 C 0.1752(3) 0.8556(4) 0.2725(5) 0.0473(15) Uani 1 1 d . . . . .
H17 H 0.1730 0.9141 0.3238 0.057 Uiso 1 1 calc R . . . .
C18 C 0.1462(3) 0.8668(4) 0.1663(5) 0.0485(15) Uani 1 1 d . . . . .
H18 H 0.1235 0.9320 0.1468 0.058 Uiso 1 1 calc R . . . .
C19 C 0.1508(3) 0.7808(4) 0.0887(4) 0.0461(14) Uani 1 1 d . . . . .
H19 H 0.1314 0.7880 0.0169 0.055 Uiso 1 1 calc R . . . .
C20 C 0.1843(2) 0.6848(4) 0.1190(4) 0.0371(12) Uani 1 1 d . . . . .
H20 H 0.1888 0.6285 0.0659 0.044 Uiso 1 1 calc R . . . .
C21 C 0.3680(3) 0.4435(4) 0.1969(5) 0.0516(16) Uani 1 1 d . . . . .
C22 C 0.3285(2) 0.4389(4) 0.3007(4) 0.0417(13) Uani 1 1 d . . . . .
H22 H 0.3542 0.4063 0.3640 0.050 Uiso 1 1 calc R . . . .
C23 C 0.2708(2) 0.3599(4) 0.2649(4) 0.0407(13) Uani 1 1 d . . . . .
H23 H 0.2701 0.2927 0.3125 0.049 Uiso 1 1 calc R . . . .
C24 C 0.2802(3) 0.3299(4) 0.1434(5) 0.0438(14) Uani 1 1 d . . . . .
C25 C 0.3530(3) 0.3853(4) -0.0065(5) 0.0472(14) Uani 1 1 d . . . . .
C26 C 0.4099(3) 0.3343(5) -0.0324(6) 0.0690(19) Uani 1 1 d . . . . .
H26 H 0.4373 0.3031 0.0237 0.083 Uiso 1 1 calc R . . . .
C27 C 0.4257(4) 0.3304(6) -0.1447(7) 0.085(2) Uani 1 1 d . . . . .
H27 H 0.4640 0.2959 -0.1640 0.102 Uiso 1 1 calc R . . . .
C28 C 0.3855(4) 0.3766(6) -0.2265(6) 0.085(2) Uani 1 1 d . . . . .
H28 H 0.3966 0.3738 -0.3012 0.102 Uiso 1 1 calc R . . . .
C29 C 0.3281(4) 0.4279(5) -0.1990(6) 0.075(2) Uani 1 1 d . . . . .
H29 H 0.3006 0.4598 -0.2546 0.090 Uiso 1 1 calc R . . . .
C30 C 0.3126(3) 0.4308(4) -0.0883(5) 0.0611(17) Uani 1 1 d . . . . .
H30 H 0.2740 0.4642 -0.0690 0.073 Uiso 1 1 calc R . . . .
N1 N 0.24323(18) 0.5648(3) 0.2515(3) 0.0300(9) Uani 1 1 d . . . . .
N2 N 0.3343(2) 0.3888(3) 0.1083(4) 0.0431(11) Uani 1 1 d . . . . .
O1 O -0.0464(2) 0.3295(5) 0.0889(4) 0.120(2) Uani 1 1 d . . . . .
O2 O 0.1297(2) 0.1405(3) 0.1941(4) 0.0927(17) Uani 1 1 d . . . . .
O3 O 0.1368(2) 0.4170(3) -0.0537(4) 0.0841(15) Uani 1 1 d . . . . .
O4 O 0.0312(2) 0.6431(3) 0.2010(5) 0.1028(19) Uani 1 1 d . . . . .
O5 O 0.0392(2) 0.3651(4) 0.4413(4) 0.1009(17) Uani 1 1 d . . . . .
O6 O 0.42083(18) 0.4861(3) 0.1891(4) 0.0681(13) Uani 1 1 d . . . . .
O7 O 0.24759(19) 0.2674(3) 0.0836(3) 0.0617(12) Uani 1 1 d . . . . .
P1 P 0.19720(7) 0.44748(9) 0.27932(11) 0.0336(3) Uani 1 1 d . . . . .
W1 W 0.08997(2) 0.39740(2) 0.19571(2) 0.03836(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.129(7) . ?
C1 W1 2.005(7) . ?
C2 O2 1.132(5) . ?
C2 W1 2.034(6) . ?
C3 O3 1.146(6) . ?
C3 W1 2.033(6) . ?
C4 O4 1.131(5) . ?
C4 W1 2.041(6) . ?
C5 O5 1.141(6) . ?
C5 W1 2.040(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.528(6) . ?
C6 P1 1.829(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.568(6) . ?
C8 C9 1.513(6) . ?
C8 C22 1.575(6) . ?
C8 N1 1.483(6) . ?
C9 C10 1.399(6) . ?
C9 C14 1.385(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(6) . ?
C15 C20 1.370(6) . ?
C15 N1 1.444(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.517(7) . ?
C21 N2 1.393(7) . ?
C21 O6 1.212(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.559(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.513(7) . ?
C23 P1 1.858(5) . ?
C24 N2 1.401(6) . ?
C24 O7 1.209(6) . ?
C25 C26 1.372(7) . ?
C25 C30 1.362(8) . ?
C25 N2 1.440(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.394(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.363(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(8) . ?
C30 H30 0.9300 . ?
N1 P1 1.731(4) . ?
P1 W1 2.4531(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 W1 178.5(6) . . ?
O2 C2 W1 178.7(6) . . ?
O3 C3 W1 178.5(5) . . ?
O4 C4 W1 175.2(5) . . ?
O5 C5 W1 178.4(5) . . ?
H6A C6 H6B 108.8 . . ?
C7 C6 H6A 110.7 . . ?
C7 C6 H6B 110.7 . . ?
C7 C6 P1 105.1(3) . . ?
P1 C6 H6A 110.7 . . ?
P1 C6 H6B 110.7 . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
C6 C7 C8 108.0(4) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
C7 C8 C22 105.0(4) . . ?
C9 C8 C7 113.9(4) . . ?
C9 C8 C22 113.9(4) . . ?
N1 C8 C7 107.7(4) . . ?
N1 C8 C9 114.1(4) . . ?
N1 C8 C22 101.1(4) . . ?
C10 C9 C8 121.9(4) . . ?
C14 C9 C8 120.8(4) . . ?
C14 C9 C10 117.2(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(5) . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 122.0(5) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 N1 122.9(4) . . ?
C20 C15 C16 119.3(4) . . ?
C20 C15 N1 117.8(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.4(5) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 121.5(4) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
N2 C21 C22 109.4(5) . . ?
O6 C21 C22 127.0(6) . . ?
O6 C21 N2 123.6(6) . . ?
C8 C22 H22 110.3 . . ?
C21 C22 C8 115.2(4) . . ?
C21 C22 H22 110.3 . . ?
C21 C22 C23 103.6(4) . . ?
C23 C22 C8 106.9(4) . . ?
C23 C22 H22 110.3 . . ?
C22 C23 H23 111.6 . . ?
C22 C23 P1 104.6(3) . . ?
C24 C23 C22 105.6(4) . . ?
C24 C23 H23 111.6 . . ?
C24 C23 P1 111.5(4) . . ?
P1 C23 H23 111.6 . . ?
N2 C24 C23 108.1(5) . . ?
O7 C24 C23 127.8(5) . . ?
O7 C24 N2 124.1(5) . . ?
C26 C25 N2 120.1(6) . . ?
C30 C25 C26 121.0(6) . . ?
C30 C25 N2 118.8(5) . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.5(7) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(7) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.8(7) . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C29 120.8(6) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C8 N1 P1 102.0(3) . . ?
C15 N1 C8 123.0(3) . . ?
C15 N1 P1 119.6(3) . . ?
C21 N2 C24 112.5(5) . . ?
C21 N2 C25 125.7(4) . . ?
C24 N2 C25 121.7(4) . . ?
C6 P1 C23 96.1(2) . . ?
C6 P1 W1 118.36(18) . . ?
C23 P1 W1 123.44(16) . . ?
N1 P1 C6 94.3(2) . . ?
N1 P1 C23 88.6(2) . . ?
N1 P1 W1 127.67(14) . . ?
C1 W1 C2 89.1(2) . . ?
C1 W1 C3 87.9(2) . . ?
C1 W1 C4 86.1(2) . . ?
C1 W1 C5 90.6(2) . . ?
C1 W1 P1 178.93(18) . . ?
C2 W1 C4 174.5(2) . . ?
C2 W1 C5 89.6(2) . . ?
C2 W1 P1 90.01(18) . . ?
C3 W1 C2 88.9(2) . . ?
C3 W1 C4 93.5(2) . . ?
C3 W1 C5 177.9(2) . . ?
C3 W1 P1 92.61(16) . . ?
C4 W1 P1 94.76(18) . . ?
C5 W1 C4 87.8(2) . . ?
C5 W1 P1 88.91(17) . . ?

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
C6 C7 C8 C9 159.5(4) . . . . ?
C6 C7 C8 C22 -75.2(5) . . . . ?
C6 C7 C8 N1 32.0(5) . . . . ?
C7 C6 P1 C23 64.9(3) . . . . ?
C7 C6 P1 N1 -24.1(3) . . . . ?
C7 C6 P1 W1 -161.7(2) . . . . ?
C7 C8 C9 C10 -160.9(4) . . . . ?
C7 C8 C9 C14 16.2(7) . . . . ?
C7 C8 C22 C21 -172.1(5) . . . . ?
C7 C8 C22 C23 73.5(5) . . . . ?
C7 C8 N1 C15 89.1(4) . . . . ?
C7 C8 N1 P1 -48.6(3) . . . . ?
C8 C9 C10 C11 179.6(5) . . . . ?
C8 C9 C14 C13 -179.2(5) . . . . ?
C8 C22 C23 C24 119.7(4) . . . . ?
C8 C22 C23 P1 1.9(5) . . . . ?
C8 N1 P1 C6 42.4(3) . . . . ?
C8 N1 P1 C23 -53.6(3) . . . . ?
C8 N1 P1 W1 173.7(2) . . . . ?
C9 C8 C22 C21 -46.8(6) . . . . ?
C9 C8 C22 C23 -161.2(4) . . . . ?
C9 C8 N1 C15 -38.3(6) . . . . ?
C9 C8 N1 P1 -176.0(3) . . . . ?
C9 C10 C11 C12 -1.3(8) . . . . ?
C10 C9 C14 C13 -1.9(8) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 C14 1.0(8) . . . . ?
C12 C13 C14 C9 0.2(9) . . . . ?
C14 C9 C10 C11 2.4(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C15 N1 P1 C6 -97.1(4) . . . . ?
C15 N1 P1 C23 166.9(4) . . . . ?
C15 N1 P1 W1 34.2(4) . . . . ?
C16 C15 C20 C19 -3.6(7) . . . . ?
C16 C15 N1 C8 -28.5(6) . . . . ?
C16 C15 N1 P1 102.4(5) . . . . ?
C16 C17 C18 C19 -1.7(8) . . . . ?
C17 C18 C19 C20 0.2(8) . . . . ?
C18 C19 C20 C15 2.5(7) . . . . ?
C20 C15 C16 C17 2.1(7) . . . . ?
C20 C15 N1 C8 150.5(4) . . . . ?
C20 C15 N1 P1 -78.6(5) . . . . ?
C21 C22 C23 C24 -2.4(5) . . . . ?
C21 C22 C23 P1 -120.2(3) . . . . ?
C22 C8 C9 C10 78.7(6) . . . . ?
C22 C8 C9 C14 -104.2(5) . . . . ?
C22 C8 N1 C15 -161.1(4) . . . . ?
C22 C8 N1 P1 61.2(3) . . . . ?
C22 C21 N2 C24 -9.9(6) . . . . ?
C22 C21 N2 C25 173.4(4) . . . . ?
C22 C23 C24 N2 -3.1(5) . . . . ?
C22 C23 C24 O7 177.4(5) . . . . ?
C22 C23 P1 C6 -65.4(3) . . . . ?
C22 C23 P1 N1 28.8(3) . . . . ?
C22 C23 P1 W1 164.6(2) . . . . ?
C23 C24 N2 C21 8.2(5) . . . . ?
C23 C24 N2 C25 -175.0(4) . . . . ?
C24 C23 P1 C6 -179.1(4) . . . . ?
C24 C23 P1 N1 -84.9(4) . . . . ?
C24 C23 P1 W1 50.9(4) . . . . ?
C25 C26 C27 C28 0.2(10) . . . . ?
C26 C25 C30 C29 -0.8(9) . . . . ?
C26 C25 N2 C21 63.4(7) . . . . ?
C26 C25 N2 C24 -113.0(6) . . . . ?
C26 C27 C28 C29 -0.3(11) . . . . ?
C27 C28 C29 C30 -0.2(10) . . . . ?
C28 C29 C30 C25 0.7(9) . . . . ?
C30 C25 C26 C27 0.3(9) . . . . ?
C30 C25 N2 C21 -118.3(6) . . . . ?
C30 C25 N2 C24 65.3(6) . . . . ?
N1 C8 C9 C10 -36.7(6) . . . . ?
N1 C8 C9 C14 140.4(5) . . . . ?
N1 C8 C22 C21 76.0(5) . . . . ?
N1 C8 C22 C23 -38.4(5) . . . . ?
N1 C15 C16 C17 -178.9(4) . . . . ?
N1 C15 C20 C19 177.3(4) . . . . ?
N2 C21 C22 C8 -109.1(5) . . . . ?
N2 C21 C22 C23 7.2(5) . . . . ?
N2 C25 C26 C27 178.6(5) . . . . ?
N2 C25 C30 C29 -179.1(5) . . . . ?
O6 C21 C22 C8 71.6(7) . . . . ?
O6 C21 C22 C23 -172.1(5) . . . . ?
O6 C21 N2 C24 169.4(5) . . . . ?
O6 C21 N2 C25 -7.3(8) . . . . ?
O7 C24 N2 C21 -172.3(5) . . . . ?
O7 C24 N2 C25 4.5(8) . . . . ?
P1 C6 C7 C8 -1.0(4) . . . . ?
P1 C23 C24 N2 109.9(4) . . . . ?
P1 C23 C24 O7 -69.5(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 81.5 15.1 ?
2 0.500 0.500 0.500 81.5 15.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
