# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_555
_database_code_depnum_ccdc_archive 'CCDC 1960259'
loop_
_audit_author_name
_audit_author_address
a
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-10-19 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 O2 P, H2 O'
_chemical_formula_sum            'C26 H21 O3 P'
_chemical_formula_weight         412.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.620(3)
_cell_length_b                   8.0600(16)
_cell_length_c                   16.710(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.98(3)
_cell_angle_gamma                90
_cell_volume                     2140.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.529
_cell_measurement_theta_min      2.950
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.7330
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1708 before and 0.0828 after correction.
The Ratio of minimum to maximum transmission is 0.9210.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32744
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3941
_reflns_number_total             4916
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+0.5764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3B) = Uanis(O3A)
3. Others
 Sof(O3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(1)
 Sof(O3B)=Sof(H3BA)=Sof(H3BB)=FVAR(1)
4.a Free rotating group:
 O3B(H3BA,H3BB), O3A(H3AA,H3AB)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C6(H6), C19(H19), C12(H12), C16(H16), C22(H22), C9(H9),
 C17(H17), C5(H5), C3(H3), C10(H10), C26(H26), C4(H4), C25(H25), C23(H23),
 C18(H18), C11(H11), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.26903(2) 0.55855(5) 0.04976(3) 0.03667(13) Uani 1 1 d . . . . .
O2 O 0.46436(7) 0.78490(15) -0.00071(7) 0.0466(3) Uani 1 1 d . . . . .
C13 C 0.35046(9) 0.64630(18) 0.01278(9) 0.0360(3) Uani 1 1 d . . . . .
C20 C 0.42089(9) 0.73111(19) 0.05381(10) 0.0386(3) Uani 1 1 d . . . . .
O1 O 0.19013(7) 0.65583(15) 0.02336(8) 0.0540(3) Uani 1 1 d . . . . .
C21 C 0.46014(10) 0.7795(2) 0.14159(10) 0.0440(4) Uani 1 1 d . . . . .
C8 C 0.37925(12) 0.4421(2) 0.19987(11) 0.0536(4) Uani 1 1 d . . . . .
H8 H 0.409044 0.391214 0.167404 0.064 Uiso 1 1 calc R . . . .
C1 C 0.25589(9) 0.35206(19) 0.00701(9) 0.0387(3) Uani 1 1 d . . . . .
C2 C 0.17652(11) 0.2809(2) -0.01225(10) 0.0496(4) Uani 1 1 d . . . . .
H2 H 0.131214 0.341539 -0.005784 0.060 Uiso 1 1 calc R . . . .
C7 C 0.30766(10) 0.53359(19) 0.16166(10) 0.0418(4) Uani 1 1 d . . . . .
C14 C 0.34719(9) 0.64872(19) -0.07542(10) 0.0398(3) Uani 1 1 d . . . . .
C15 C 0.41758(10) 0.7364(2) -0.07947(10) 0.0445(4) Uani 1 1 d . . . . .
C6 C 0.32239(11) 0.2605(2) -0.00404(11) 0.0493(4) Uani 1 1 d . . . . .
H6 H 0.375664 0.307681 0.008148 0.059 Uiso 1 1 calc R . . . .
C19 C 0.29109(12) 0.5903(2) -0.14985(11) 0.0527(4) Uani 1 1 d . . . . .
H19 H 0.243815 0.528984 -0.149444 0.063 Uiso 1 1 calc R . . . .
C12 C 0.26324(13) 0.6065(2) 0.21105(12) 0.0578(5) Uani 1 1 d . . . . .
H12 H 0.214647 0.666811 0.186246 0.069 Uiso 1 1 calc R . . . .
C16 C 0.43483(13) 0.7748(3) -0.15372(13) 0.0610(5) Uani 1 1 d . . . . .
H16 H 0.482109 0.835644 -0.154561 0.073 Uiso 1 1 calc R . . . .
C22 C 0.41604(12) 0.8700(2) 0.18480(12) 0.0573(5) Uani 1 1 d . . . . .
H22 H 0.360895 0.902236 0.158595 0.069 Uiso 1 1 calc R . . . .
C9 C 0.40663(15) 0.4263(3) 0.28614(13) 0.0701(6) Uani 1 1 d . . . . .
H9 H 0.454841 0.365273 0.311488 0.084 Uiso 1 1 calc R . . . .
C17 C 0.37843(16) 0.7180(3) -0.22576(13) 0.0716(6) Uani 1 1 d . . . . .
H17 H 0.387407 0.741289 -0.276986 0.086 Uiso 1 1 calc R . . . .
C5 C 0.30981(15) 0.0994(2) -0.03309(13) 0.0640(5) Uani 1 1 d . . . . .
H5 H 0.354558 0.038538 -0.040677 0.077 Uiso 1 1 calc R . . . .
C3 C 0.16514(14) 0.1186(3) -0.04126(12) 0.0632(5) Uani 1 1 d . . . . .
H3 H 0.112029 0.070460 -0.054323 0.076 Uiso 1 1 calc R . . . .
C10 C 0.36262(18) 0.5005(3) 0.33416(13) 0.0784(7) Uani 1 1 d . . . . .
H10 H 0.381360 0.490365 0.392095 0.094 Uiso 1 1 calc R . . . .
C26 C 0.54272(12) 0.7326(3) 0.18090(13) 0.0619(5) Uani 1 1 d . . . . .
H26 H 0.572985 0.672981 0.151715 0.074 Uiso 1 1 calc R . . . .
C4 C 0.23183(16) 0.0292(2) -0.05069(12) 0.0671(6) Uani 1 1 d . . . . .
H4 H 0.223952 -0.080064 -0.069219 0.081 Uiso 1 1 calc R . . . .
C25 C 0.57946(15) 0.7750(4) 0.26341(15) 0.0848(7) Uani 1 1 d . . . . .
H25 H 0.634395 0.742283 0.290187 0.102 Uiso 1 1 calc R . . . .
C23 C 0.45431(18) 0.9126(3) 0.26744(15) 0.0830(7) Uani 1 1 d . . . . .
H23 H 0.424835 0.973795 0.296834 0.100 Uiso 1 1 calc R . . . .
C18 C 0.30838(14) 0.6269(3) -0.22399(12) 0.0687(6) Uani 1 1 d . . . . .
H18 H 0.271896 0.589120 -0.274104 0.082 Uiso 1 1 calc R . . . .
C11 C 0.29126(17) 0.5894(3) 0.29731(14) 0.0764(7) Uani 1 1 d . . . . .
H11 H 0.261455 0.638596 0.330260 0.092 Uiso 1 1 calc R . . . .
C24 C 0.53572(19) 0.8648(4) 0.30609(15) 0.0930(9) Uani 1 1 d . . . . .
H24 H 0.561177 0.893660 0.361622 0.112 Uiso 1 1 calc R . . . .
O3B O -0.0305(3) 0.3555(9) -0.0409(4) 0.1204(17) Uani 0.606(6) 1 d . . P A 1
H3BA H -0.082523 0.353573 -0.044300 0.181 Uiso 0.606(6) 1 d G . P A 1
H3BB H -0.006603 0.433774 -0.008569 0.181 Uiso 0.606(6) 1 d G . P A 1
O3A O -0.0249(4) 0.2582(14) 0.0003(6) 0.1204(17) Uani 0.394(6) 1 d . . P A 2
H3AA H -0.069783 0.312220 -0.003585 0.181 Uiso 0.394(6) 1 d G . P A 2
H3AB H -0.029068 0.161564 0.019161 0.181 Uiso 0.394(6) 1 d G . 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
P1 C13 1.7895(15) . ?
P1 O1 1.4802(12) . ?
P1 C1 1.7991(16) . ?
P1 C7 1.8021(17) . ?
O2 C20 1.3871(18) . ?
O2 C15 1.375(2) . ?
C13 C20 1.356(2) . ?
C13 C14 1.459(2) . ?
C20 C21 1.473(2) . ?
C21 C22 1.378(2) . ?
C21 C26 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.387(2) . ?
C8 C9 1.385(3) . ?
C1 C2 1.387(2) . ?
C1 C6 1.385(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(3) . ?
C7 C12 1.388(2) . ?
C14 C15 1.385(2) . ?
C14 C19 1.400(2) . ?
C15 C16 1.388(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.383(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.386(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.378(3) . ?
C4 H4 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.365(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(4) . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C24 H24 0.9300 . ?
O3B H3BA 0.8501 . ?
O3B H3BB 0.8501 . ?
O3A H3AA 0.8498 . ?
O3A H3AB 0.8503 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 P1 C1 104.17(7) . . ?
C13 P1 C7 109.04(7) . . ?
O1 P1 C13 112.41(7) . . ?
O1 P1 C1 112.17(7) . . ?
O1 P1 C7 112.62(8) . . ?
C1 P1 C7 105.89(7) . . ?
C15 O2 C20 106.40(12) . . ?
C20 C13 P1 130.75(12) . . ?
C20 C13 C14 106.03(13) . . ?
C14 C13 P1 123.05(12) . . ?
O2 C20 C21 114.02(13) . . ?
C13 C20 O2 111.32(13) . . ?
C13 C20 C21 134.65(14) . . ?
C22 C21 C20 120.87(15) . . ?
C22 C21 C26 119.94(17) . . ?
C26 C21 C20 119.18(16) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.35(18) . . ?
C2 C1 P1 118.13(12) . . ?
C6 C1 P1 122.46(12) . . ?
C6 C1 C2 119.36(16) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.58(18) . . ?
C3 C2 H2 120.2 . . ?
C8 C7 P1 122.34(13) . . ?
C8 C7 C12 119.01(17) . . ?
C12 C7 P1 118.65(14) . . ?
C15 C14 C13 105.86(14) . . ?
C15 C14 C19 118.74(15) . . ?
C19 C14 C13 135.36(16) . . ?
O2 C15 C14 110.35(13) . . ?
O2 C15 C16 125.85(17) . . ?
C14 C15 C16 123.73(17) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.21(18) . . ?
C5 C6 H6 119.9 . . ?
C14 C19 H19 121.1 . . ?
C18 C19 C14 117.75(19) . . ?
C18 C19 H19 121.1 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C15 C16 H16 121.8 . . ?
C17 C16 C15 116.4(2) . . ?
C17 C16 H16 121.8 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.48(19) . . ?
C18 C17 H17 119.3 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.24(19) . . ?
C4 C3 H3 119.9 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C5 C4 C3 120.44(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
H3BA O3B H3BB 109.4 . . ?
H3AA O3A H3AB 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
P1 C13 C20 O2 -176.56(11) . . . . ?
P1 C13 C20 C21 2.6(3) . . . . ?
P1 C13 C14 C15 175.79(11) . . . . ?
P1 C13 C14 C19 -1.9(3) . . . . ?
P1 C1 C2 C3 -176.68(13) . . . . ?
P1 C1 C6 C5 176.67(14) . . . . ?
P1 C7 C12 C11 179.93(16) . . . . ?
O2 C20 C21 C22 123.13(17) . . . . ?
O2 C20 C21 C26 -57.0(2) . . . . ?
O2 C15 C16 C17 -178.04(17) . . . . ?
C13 P1 C1 C2 -148.82(13) . . . . ?
C13 P1 C1 C6 33.77(15) . . . . ?
C13 P1 C7 C8 -56.64(16) . . . . ?
C13 P1 C7 C12 124.41(14) . . . . ?
C13 C20 C21 C22 -56.0(3) . . . . ?
C13 C20 C21 C26 123.9(2) . . . . ?
C13 C14 C15 O2 1.15(17) . . . . ?
C13 C14 C15 C16 -176.10(16) . . . . ?
C13 C14 C19 C18 176.12(18) . . . . ?
C20 O2 C15 C14 -1.96(17) . . . . ?
C20 O2 C15 C16 175.23(16) . . . . ?
C20 C13 C14 C15 0.12(16) . . . . ?
C20 C13 C14 C19 -177.59(18) . . . . ?
C20 C21 C22 C23 179.50(19) . . . . ?
C20 C21 C26 C25 -178.94(19) . . . . ?
O1 P1 C13 C20 106.05(15) . . . . ?
O1 P1 C13 C14 -68.46(14) . . . . ?
O1 P1 C1 C2 -26.99(15) . . . . ?
O1 P1 C1 C6 155.61(13) . . . . ?
O1 P1 C7 C8 177.86(14) . . . . ?
O1 P1 C7 C12 -1.09(16) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C21 C26 C25 C24 -1.0(4) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C1 P1 C13 C20 -132.27(15) . . . . ?
C1 P1 C13 C14 53.22(13) . . . . ?
C1 P1 C7 C8 54.93(16) . . . . ?
C1 P1 C7 C12 -124.03(14) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C6 C5 C4 -0.3(3) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C7 P1 C13 C20 -19.57(17) . . . . ?
C7 P1 C13 C14 165.92(12) . . . . ?
C7 P1 C1 C2 96.23(14) . . . . ?
C7 P1 C1 C6 -81.18(15) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C7 C12 C11 C10 -0.1(3) . . . . ?
C14 C13 C20 O2 -1.35(16) . . . . ?
C14 C13 C20 C21 177.79(17) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C14 C19 C18 C17 0.0(3) . . . . ?
C15 O2 C20 C13 2.06(17) . . . . ?
C15 O2 C20 C21 -177.27(13) . . . . ?
C15 C14 C19 C18 -1.4(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C6 C5 C4 C3 1.2(3) . . . . ?
C19 C14 C15 O2 179.32(14) . . . . ?
C19 C14 C15 C16 2.1(2) . . . . ?
C16 C17 C18 C19 0.9(3) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C9 C8 C7 P1 -179.98(15) . . . . ?
C9 C8 C7 C12 -1.0(3) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
C26 C25 C24 C23 0.5(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_222
_database_code_depnum_ccdc_archive 'CCDC 1960412'
loop_
_audit_author_name
_audit_author_address
AA
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 O P S'
_chemical_formula_sum            'C26 H19 O P S'
_chemical_formula_weight         410.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.6323(13)
_cell_length_b                   13.6973(19)
_cell_length_c                   15.454(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.272(4)
_cell_angle_gamma                90
_cell_volume                     2035.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.575
_cell_measurement_theta_min      2.960
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1286 before and 0.0977 after correction.
The Ratio of minimum to maximum transmission is 0.7086.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37199
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.722
_diffrn_reflns_theta_min         2.960
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3583
_reflns_number_total             4739
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²+0.5700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C16(H16), C4(H4), C26(H26), C6(H6), C10(H10), C11(H11), C14(H14),
 C22(H22), C20(H20), C24(H24), C25(H25), C17(H17), C5(H5), C18(H18), C23(H23),
 C12(H12), C13(H13), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.52226(5) 0.26326(4) 0.32996(3) 0.03336(15) Uani 1 1 d . . . . .
S1 S 0.31530(6) 0.01532(4) 0.19763(3) 0.04028(16) Uani 1 1 d . . . . .
O1 O 0.43306(15) 0.35093(10) 0.33895(10) 0.0446(4) Uani 1 1 d . . . . .
C2 C 0.28962(19) 0.14046(14) 0.32160(11) 0.0327(4) Uani 1 1 d . . . . .
C15 C 0.6662(2) 0.28985(14) 0.26428(13) 0.0364(4) Uani 1 1 d . . . . .
C3 C 0.2244(2) 0.18675(16) 0.39006(13) 0.0401(5) Uani 1 1 d . . . . .
H3 H 0.268078 0.238165 0.420018 0.048 Uiso 1 1 calc R . . . .
C1 C 0.42330(19) 0.16150(14) 0.28602(11) 0.0331(4) Uani 1 1 d . . . . .
C21 C 0.59747(19) 0.22037(15) 0.43281(12) 0.0357(4) Uani 1 1 d . . . . .
C7 C 0.2192(2) 0.06314(14) 0.27880(11) 0.0341(4) Uani 1 1 d . . . . .
C16 C 0.6371(2) 0.32658(16) 0.18127(13) 0.0422(5) Uani 1 1 d . . . . .
H16 H 0.545660 0.330427 0.158809 0.051 Uiso 1 1 calc R . . . .
C8 C 0.4488(2) 0.09948(14) 0.21877(12) 0.0352(4) Uani 1 1 d . . . . .
C4 C 0.0956(2) 0.15497(17) 0.41201(14) 0.0455(5) Uani 1 1 d . . . . .
H4 H 0.052912 0.185399 0.457271 0.055 Uiso 1 1 calc R . . . .
C9 C 0.5640(2) 0.09346(14) 0.15879(12) 0.0377(5) Uani 1 1 d . . . . .
C26 C 0.6213(2) 0.28810(17) 0.49881(14) 0.0479(5) Uani 1 1 d . . . . .
H26 H 0.595511 0.352944 0.490094 0.058 Uiso 1 1 calc R . . . .
C6 C 0.0878(2) 0.03199(16) 0.30095(13) 0.0411(5) Uani 1 1 d . . . . .
H6 H 0.042254 -0.018730 0.271067 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5331(2) 0.10855(16) 0.07082(13) 0.0438(5) Uani 1 1 d . . . . .
H10 H 0.442584 0.123721 0.051163 0.053 Uiso 1 1 calc R . . . .
C11 C 0.6361(3) 0.10112(17) 0.01239(14) 0.0513(6) Uani 1 1 d . . . . .
H11 H 0.614554 0.112158 -0.046223 0.062 Uiso 1 1 calc R . . . .
C14 C 0.6981(2) 0.06924(18) 0.18607(15) 0.0525(6) Uani 1 1 d . . . . .
H14 H 0.720307 0.057627 0.244519 0.063 Uiso 1 1 calc R . . . .
C22 C 0.6348(2) 0.12362(17) 0.44797(14) 0.0477(5) Uani 1 1 d . . . . .
H22 H 0.616767 0.077147 0.404918 0.057 Uiso 1 1 calc R . . . .
C20 C 0.8035(2) 0.28377(18) 0.29602(16) 0.0500(6) Uani 1 1 d . . . . .
H20 H 0.824222 0.259359 0.351407 0.060 Uiso 1 1 calc R . . . .
C24 C 0.7230(2) 0.1639(2) 0.59128(15) 0.0533(6) Uani 1 1 d . . . . .
H24 H 0.766233 0.145372 0.644075 0.064 Uiso 1 1 calc R . . . .
C25 C 0.6835(3) 0.2591(2) 0.57763(16) 0.0578(6) Uani 1 1 d . . . . .
H25 H 0.698573 0.304638 0.621784 0.069 Uiso 1 1 calc R . . . .
C17 C 0.7444(3) 0.35732(18) 0.13230(15) 0.0531(6) Uani 1 1 d . . . . .
H17 H 0.724727 0.382284 0.076994 0.064 Uiso 1 1 calc R . . . .
C5 C 0.0276(2) 0.07852(17) 0.36823(14) 0.0463(5) Uani 1 1 d . . . . .
H5 H -0.059422 0.058638 0.384599 0.056 Uiso 1 1 calc R . . . .
C18 C 0.8792(3) 0.35136(19) 0.16438(18) 0.0610(7) Uani 1 1 d . . . . .
H18 H 0.950589 0.372817 0.131033 0.073 Uiso 1 1 calc R . . . .
C23 C 0.6986(3) 0.0959(2) 0.52662(15) 0.0552(6) Uani 1 1 d . . . . .
H23 H 0.724981 0.031274 0.535825 0.066 Uiso 1 1 calc R . . . .
C12 C 0.7684(3) 0.0778(2) 0.03992(16) 0.0591(7) Uani 1 1 d . . . . .
H12 H 0.837046 0.072595 0.000247 0.071 Uiso 1 1 calc R . . . .
C13 C 0.8004(3) 0.0621(2) 0.12653(18) 0.0660(7) Uani 1 1 d . . . . .
H13 H 0.891072 0.046528 0.145444 0.079 Uiso 1 1 calc R . . . .
C19 C 0.9099(2) 0.3139(2) 0.24563(19) 0.0635(7) Uani 1 1 d . . . . .
H19 H 1.001983 0.308687 0.266772 0.076 Uiso 1 1 calc R . . . .


_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
P1 O1 1.4877(14) . ?
P1 C15 1.8018(19) . ?
P1 C1 1.800(2) . ?
P1 C21 1.807(2) . ?
S1 C7 1.7299(18) . ?
S1 C8 1.744(2) . ?
C2 C3 1.411(3) . ?
C2 C1 1.457(2) . ?
C2 C7 1.403(3) . ?
C15 C16 1.392(3) . ?
C15 C20 1.386(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(3) . ?
C1 C8 1.375(3) . ?
C21 C26 1.388(3) . ?
C21 C22 1.390(3) . ?
C7 C6 1.397(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(3) . ?
C8 C9 1.488(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.376(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.385(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.375(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.358(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.389(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(4) . ?
C24 C23 1.376(4) . ?
C25 H25 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.365(4) . ?
C5 H5 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.373(4) . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?

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 P1 C15 110.89(9) . . ?
O1 P1 C1 111.36(9) . . ?
O1 P1 C21 112.64(9) . . ?
C15 P1 C21 106.17(9) . . ?
C1 P1 C15 110.61(9) . . ?
C1 P1 C21 104.91(9) . . ?
C7 S1 C8 91.92(9) . . ?
C3 C2 C1 129.39(18) . . ?
C7 C2 C3 117.94(17) . . ?
C7 C2 C1 112.67(16) . . ?
C16 C15 P1 118.14(15) . . ?
C20 C15 P1 122.53(16) . . ?
C20 C15 C16 119.05(19) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C1 P1 118.11(14) . . ?
C8 C1 P1 130.53(15) . . ?
C8 C1 C2 111.27(17) . . ?
C26 C21 P1 118.05(16) . . ?
C26 C21 C22 118.9(2) . . ?
C22 C21 P1 123.05(16) . . ?
C2 C7 S1 111.29(13) . . ?
C6 C7 S1 126.31(16) . . ?
C6 C7 C2 122.40(17) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C1 C8 S1 112.84(14) . . ?
C1 C8 C9 132.59(19) . . ?
C9 C8 S1 114.50(14) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.66(19) . . ?
C5 C4 H4 119.2 . . ?
C10 C9 C8 118.37(19) . . ?
C14 C9 C8 122.86(18) . . ?
C14 C9 C10 118.69(18) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C7 C6 H6 121.0 . . ?
C5 C6 C7 118.1(2) . . ?
C5 C6 H6 121.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C9 C14 H14 119.9 . . ?
C9 C14 C13 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.6 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.65(19) . . ?
C6 C5 H5 119.7 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?

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
P1 C15 C16 C17 173.32(17) . . . . ?
P1 C15 C20 C19 -173.8(2) . . . . ?
P1 C1 C8 S1 -176.91(12) . . . . ?
P1 C1 C8 C9 -0.1(3) . . . . ?
P1 C21 C26 C25 -177.62(18) . . . . ?
P1 C21 C22 C23 176.65(17) . . . . ?
S1 C7 C6 C5 179.44(16) . . . . ?
S1 C8 C9 C10 60.3(2) . . . . ?
S1 C8 C9 C14 -116.6(2) . . . . ?
O1 P1 C15 C16 -55.99(19) . . . . ?
O1 P1 C15 C20 117.85(19) . . . . ?
O1 P1 C1 C2 -45.62(17) . . . . ?
O1 P1 C1 C8 130.70(19) . . . . ?
O1 P1 C21 C26 -28.33(18) . . . . ?
O1 P1 C21 C22 153.02(17) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C1 C8 S1 -0.4(2) . . . . ?
C2 C1 C8 C9 176.4(2) . . . . ?
C2 C7 C6 C5 -1.1(3) . . . . ?
C15 P1 C1 C2 -169.41(14) . . . . ?
C15 P1 C1 C8 6.9(2) . . . . ?
C15 P1 C21 C26 93.22(17) . . . . ?
C15 P1 C21 C22 -85.43(19) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C15 C20 C19 C18 1.0(4) . . . . ?
C3 C2 C1 P1 -2.7(3) . . . . ?
C3 C2 C1 C8 -179.7(2) . . . . ?
C3 C2 C7 S1 -179.64(15) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C1 P1 C15 C16 68.07(18) . . . . ?
C1 P1 C15 C20 -118.09(19) . . . . ?
C1 P1 C21 C26 -149.61(16) . . . . ?
C1 P1 C21 C22 31.73(19) . . . . ?
C1 C2 C3 C4 179.1(2) . . . . ?
C1 C2 C7 S1 1.0(2) . . . . ?
C1 C2 C7 C6 -178.56(18) . . . . ?
C1 C8 C9 C10 -116.4(3) . . . . ?
C1 C8 C9 C14 66.7(3) . . . . ?
C21 P1 C15 C16 -178.65(16) . . . . ?
C21 P1 C15 C20 -4.8(2) . . . . ?
C21 P1 C1 C2 76.51(16) . . . . ?
C21 P1 C1 C8 -107.2(2) . . . . ?
C21 C26 C25 C24 0.5(4) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C7 S1 C8 C1 0.82(16) . . . . ?
C7 S1 C8 C9 -176.56(15) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C7 C2 C1 P1 176.61(13) . . . . ?
C7 C2 C1 C8 -0.4(2) . . . . ?
C7 C6 C5 C4 0.7(3) . . . . ?
C16 C15 C20 C19 0.0(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C8 S1 C7 C2 -1.02(15) . . . . ?
C8 S1 C7 C6 178.51(19) . . . . ?
C8 C9 C10 C11 -178.29(19) . . . . ?
C8 C9 C14 C13 178.2(2) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C9 C14 C13 C12 -0.8(4) . . . . ?
C26 C21 C22 C23 -2.0(3) . . . . ?
C10 C9 C14 C13 1.2(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C14 C9 C10 C11 -1.2(3) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
C20 C15 C16 C17 -0.7(3) . . . . ?
C25 C24 C23 C22 0.3(4) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C23 C24 C25 C26 -1.2(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_exp_6487
_database_code_depnum_ccdc_archive 'CCDC 1960413'
loop_
_audit_author_name
_audit_author_address
A
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-20
_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         'C36 H33 Cl2 O P Ru'
_chemical_formula_sum            'C36 H33 Cl2 O P Ru'
_chemical_formula_weight         684.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0690(6)
_cell_length_b                   11.1524(5)
_cell_length_c                   13.6440(4)
_cell_angle_alpha                94.062(3)
_cell_angle_beta                 94.936(3)
_cell_angle_gamma                116.856(5)
_cell_volume                     1485.62(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7595
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      74.6590
_cell_measurement_theta_min      3.2790
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    6.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00   9.00   0.50    0.54    --  -46.81  19.00  90.00  142
  2  ω    -34.00  26.00   0.50    0.54    --  -46.81  37.00 150.00  120
  3  ω    -69.00   2.00   0.50    0.54    --  -46.81  77.00 120.00  142
  4  ω    -60.00 -30.00   0.50    0.54    --  -46.81 125.00 150.00   60
  5  ω    -63.00 -35.00   0.50    2.16    --  -88.50  61.00  90.00   56
  6  ω    -62.00 -37.00   0.50    0.54    --  -46.81  37.00 150.00   50
  7  ω   -120.00 -33.00   0.50    0.54    --  -46.81 -57.00   0.00  174
  8  ω    -82.00 -32.00   0.50    0.54    --  -46.81 -37.00 -90.00  100
  9  ω   -102.00 -75.00   0.50    0.54    --  -46.81-125.00-150.00   54
 10  ω   -163.00-112.00   0.50    2.16    --  -88.50 -30.00-150.00  102
 11  ω   -103.00 -46.00   0.50    2.16    --  -88.50  61.00   0.00  114
 12  ω   -122.00 -73.00   0.50    2.16    --  -88.50 -30.00 120.00   98
 13  ω   -120.00 -92.00   0.50    0.54    --  -46.81-125.00  60.00   56
 14  ω   -162.00-128.00   0.50    2.16    --  -88.50 -30.00 120.00   68
 15  ω     55.00  93.00   0.50    2.16    --  108.56 -94.00 120.00   76
 16  ω     69.00 107.00   0.50    2.16    --  108.56 -94.00  90.00   76
 17  ω     57.00 116.00   0.50    2.16    --  108.56-125.00  30.00  118
 18  ω     62.00 124.00   0.50    2.16    --  108.56 -30.00 -30.00  124
 19  ω     97.00 165.00   0.50    2.16    --  108.56  30.00 -30.00  136
 20  ω    143.00 176.00   0.50    2.16    --  108.56 125.00  30.00   66
 21  ω    119.00 149.00   0.50    2.16    --  108.56 125.00 120.00   60
 22  ω     94.00 164.00   0.50    2.16    --  108.56  45.00 120.00  140
 23  ω    104.00 139.00   0.50    2.16    --  108.56 125.00  30.00   70
 24  ω     41.00 125.00   0.50    2.16    --  108.56 -15.00 120.00  168
 25  ω     36.00 109.00   0.50    2.16    --  108.56 -45.00   0.00  146
 26  ω     36.00  83.00   0.50    2.16    --  108.56 -94.00 -60.00   94
 27  ω     62.00 108.00   0.50    2.16    --  108.56 -94.00-150.00   92
 28  ω     36.00  95.00   0.50    2.16    --  108.56 -94.00-180.00  118
 29  ω     37.00 108.00   0.50    2.16    --  108.56-125.00  60.00  142
 30  ω     41.00 108.00   0.50    2.16    --  108.56 -30.00 150.00  134
 31  ω     36.00  62.00   0.50    2.16    --  108.56 -77.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0508514000
_diffrn_orient_matrix_UB_12      -0.0068430000
_diffrn_orient_matrix_UB_13      0.1071602000
_diffrn_orient_matrix_UB_21      -0.0777823000
_diffrn_orient_matrix_UB_22      0.0740733000
_diffrn_orient_matrix_UB_23      0.0394899000
_diffrn_orient_matrix_UB_31      -0.1270305000
_diffrn_orient_matrix_UB_32      -0.1371551000
_diffrn_orient_matrix_UB_33      -0.0000535000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4465
_reflns_number_total             4730
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.060
_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)+(0.0606P)²+1.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C8(H8), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C27(H27), C28(H28), C30(H30), C32(H32), C33(H33), C34(H34), C36(H36)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.40663(2) 0.16357(2) 0.61960(2) 0.02650(11) Uani 1 1 d . . . . .
Cl1 Cl 0.52201(8) 0.05302(8) 0.70262(6) 0.03147(18) Uani 1 1 d . . . . .
Cl2 Cl 0.20565(7) -0.05322(7) 0.59026(5) 0.03105(18) Uani 1 1 d . . . . .
P1 P 0.33805(8) 0.20030(8) 0.77425(6) 0.02872(19) Uani 1 1 d . . . . .
O1 O 0.5580(3) 0.6075(2) 0.84234(18) 0.0380(5) Uani 1 1 d . . . . .
C1 C 0.4148(3) 0.3509(3) 0.5717(2) 0.0314(7) Uani 1 1 d . . . . .
H1 H 0.3777 0.4034 0.5991 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3518(3) 0.1080(3) 0.8761(2) 0.0313(7) Uani 1 1 d . . . . .
C3 C 0.3966(4) 0.1647(3) 0.4563(2) 0.0342(7) Uani 1 1 d . . . . .
H3 H 0.3466 0.0931 0.4065 0.041 Uiso 1 1 calc R . . . .
C4 C 0.0978(4) 0.1448(3) 0.8595(3) 0.0357(7) Uani 1 1 d . . . . .
H4 H 0.1472 0.1470 0.9189 0.043 Uiso 1 1 calc R . . . .
C5 C 0.1585(3) 0.1627(3) 0.7725(2) 0.0327(7) Uani 1 1 d . . . . .
C6 C 0.3976(3) 0.1699(4) 0.9738(2) 0.0351(7) Uani 1 1 d . . . . .
H6 H 0.4331 0.2633 0.9875 0.042 Uiso 1 1 calc R . . . .
C7 C 0.5923(4) 0.4246(4) 0.8615(3) 0.0376(8) Uani 1 1 d . . . . .
C8 C 0.2977(3) -0.0326(3) 0.8567(3) 0.0330(7) Uani 1 1 d . . . . .
H8 H 0.2664 -0.0751 0.7920 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3273(4) 0.5274(4) 0.7810(2) 0.0368(8) Uani 1 1 d . . . . .
C10 C 0.5279(4) 0.1902(3) 0.4939(3) 0.0354(8) Uani 1 1 d . . . . .
H10 H 0.5650 0.1369 0.4676 0.042 Uiso 1 1 calc R . . . .
C11 C 0.6534(4) 0.5631(4) 0.8702(3) 0.0387(8) Uani 1 1 d . . . . .
C12 C 0.0817(4) 0.1518(4) 0.6845(3) 0.0369(8) Uani 1 1 d . . . . .
H12 H 0.1194 0.1573 0.6256 0.044 Uiso 1 1 calc R . . . .
C13 C 0.5481(3) 0.3764(3) 0.6094(3) 0.0331(7) Uani 1 1 d . . . . .
H13 H 0.5982 0.4472 0.6598 0.040 Uiso 1 1 calc R . . . .
C14 C 0.2602(4) 0.6689(4) 0.6888(3) 0.0441(9) Uani 1 1 d . . . . .
H14 H 0.2824 0.7395 0.6501 0.053 Uiso 1 1 calc R . . . .
C15 C 0.2905(3) -0.1087(4) 0.9340(3) 0.0365(8) Uani 1 1 d . . . . .
H15 H 0.2544 -0.2023 0.9212 0.044 Uiso 1 1 calc R . . . .
C16 C 0.4354(4) 0.4921(3) 0.8164(2) 0.0362(7) Uani 1 1 d . . . . .
C17 C 0.6067(3) 0.2966(3) 0.5721(2) 0.0337(7) Uani 1 1 d . . . . .
C18 C 0.3584(4) 0.6303(4) 0.7199(3) 0.0403(8) Uani 1 1 d . . . . .
H18 H 0.4448 0.6726 0.7001 0.048 Uiso 1 1 calc R . . . .
C19 C 0.4474(4) 0.3769(3) 0.8261(2) 0.0356(7) Uani 1 1 d . . . . .
C20 C 0.3906(4) 0.0929(4) 1.0507(3) 0.0396(8) Uani 1 1 d . . . . .
H20 H 0.4219 0.1348 1.1156 0.048 Uiso 1 1 calc R . . . .
C21 C -0.0351(4) 0.1238(4) 0.8577(3) 0.0396(8) Uani 1 1 d . . . . .
H21 H -0.0748 0.1123 0.9159 0.047 Uiso 1 1 calc R . . . .
C22 C -0.1096(4) 0.1199(4) 0.7694(3) 0.0407(8) Uani 1 1 d . . . . .
H22 H -0.1982 0.1087 0.7685 0.049 Uiso 1 1 calc R . . . .
C23 C 0.1976(4) 0.4670(4) 0.8092(3) 0.0483(9) Uani 1 1 d . . . . .
H23 H 0.1761 0.4015 0.8524 0.058 Uiso 1 1 calc R . . . .
C24 C 0.7896(4) 0.6459(4) 0.8997(3) 0.0432(8) Uani 1 1 d . . . . .
H24 H 0.8261 0.7396 0.9044 0.052 Uiso 1 1 calc R . . . .
C25 C 0.3362(3) 0.2468(3) 0.4930(2) 0.0343(7) Uani 1 1 d . . . . .
C26 C 0.7478(4) 0.3224(4) 0.6122(3) 0.0464(9) Uani 1 1 d . . . . .
H26A H 0.7745 0.3759 0.6759 0.070 Uiso 1 1 calc GR . . . .
H26B H 0.8106 0.3703 0.5676 0.070 Uiso 1 1 calc GR . . . .
H26C H 0.7486 0.2377 0.6187 0.070 Uiso 1 1 calc GR . . . .
C27 C -0.0511(4) 0.1328(4) 0.6827(3) 0.0407(8) Uani 1 1 d . . . . .
H27 H -0.1010 0.1287 0.6230 0.049 Uiso 1 1 calc R . . . .
C28 C 0.8705(4) 0.5842(4) 0.9223(3) 0.0513(10) Uani 1 1 d . . . . .
H28 H 0.9634 0.6364 0.9437 0.062 Uiso 1 1 calc R . . . .
C29 C 0.1966(4) 0.2229(4) 0.4456(3) 0.0392(8) Uani 1 1 d . . . . .
H29 H 0.1287 0.1334 0.4583 0.047 Uiso 1 1 calc R . . . .
C30 C 0.3376(4) -0.0449(4) 1.0309(3) 0.0403(8) Uani 1 1 d . . . . .
H30 H 0.3329 -0.0962 1.0826 0.048 Uiso 1 1 calc R . . . .
C31 C 0.1538(4) 0.3283(4) 0.4850(3) 0.0478(9) Uani 1 1 d . . . . .
H31A H 0.1549 0.3300 0.5556 0.072 Uiso 1 1 calc GR . . . .
H31B H 0.0634 0.3048 0.4544 0.072 Uiso 1 1 calc GR . . . .
H31C H 0.2165 0.4160 0.4699 0.072 Uiso 1 1 calc GR . . . .
C32 C 0.6727(4) 0.3612(4) 0.8810(3) 0.0431(8) Uani 1 1 d . . . . .
H32 H 0.6348 0.2672 0.8730 0.052 Uiso 1 1 calc R . . . .
C33 C 0.8109(4) 0.4407(4) 0.9127(3) 0.0496(10) Uani 1 1 d . . . . .
H33 H 0.8656 0.3994 0.9280 0.060 Uiso 1 1 calc R . . . .
C34 C 0.0992(4) 0.5044(4) 0.7730(4) 0.0527(10) Uani 1 1 d . . . . .
H34 H 0.0110 0.4602 0.7894 0.063 Uiso 1 1 calc R . . . .
C35 C 0.1946(4) 0.2239(4) 0.3322(3) 0.0503(9) Uani 1 1 d . . . . .
H35A H 0.2567 0.3126 0.3183 0.076 Uiso 1 1 calc GR . . . .
H35B H 0.1040 0.2005 0.3021 0.076 Uiso 1 1 calc GR . . . .
H35C H 0.2220 0.1592 0.3058 0.076 Uiso 1 1 calc GR . . . .
C36 C 0.1317(4) 0.6052(4) 0.7140(3) 0.0496(9) Uani 1 1 d . . . . .
H36 H 0.0661 0.6304 0.6908 0.060 Uiso 1 1 calc R . . . .


_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
Ru1 Cl1 2.4095(7) . ?
Ru1 Cl2 2.4093(8) . ?
Ru1 P1 2.3729(8) . ?
Ru1 C1 2.198(3) . ?
Ru1 C3 2.222(3) . ?
Ru1 C10 2.222(3) . ?
Ru1 C13 2.198(3) . ?
Ru1 C17 2.223(3) . ?
Ru1 C25 2.259(3) . ?
P1 C2 1.823(3) . ?
P1 C5 1.834(3) . ?
P1 C19 1.829(4) . ?
O1 C11 1.391(4) . ?
O1 C16 1.378(4) . ?
C1 H1 0.9300 . ?
C1 C13 1.412(5) . ?
C1 C25 1.416(5) . ?
C2 C6 1.396(5) . ?
C2 C8 1.397(5) . ?
C3 H3 0.9300 . ?
C3 C10 1.391(5) . ?
C3 C25 1.443(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(5) . ?
C4 C21 1.379(5) . ?
C5 C12 1.374(5) . ?
C6 H6 0.9300 . ?
C6 C20 1.387(5) . ?
C7 C11 1.369(5) . ?
C7 C19 1.466(5) . ?
C7 C32 1.385(5) . ?
C8 H8 0.9300 . ?
C8 C15 1.385(5) . ?
C9 C16 1.474(5) . ?
C9 C18 1.400(5) . ?
C9 C23 1.386(5) . ?
C10 H10 0.9300 . ?
C10 C17 1.425(5) . ?
C11 C24 1.368(5) . ?
C12 H12 0.9300 . ?
C12 C27 1.385(5) . ?
C13 H13 0.9300 . ?
C13 C17 1.409(5) . ?
C14 H14 0.9300 . ?
C14 C18 1.384(5) . ?
C14 C36 1.360(6) . ?
C15 H15 0.9300 . ?
C15 C30 1.392(5) . ?
C16 C19 1.364(5) . ?
C17 C26 1.499(5) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C20 C30 1.371(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9300 . ?
C22 C27 1.383(5) . ?
C23 H23 0.9300 . ?
C23 C34 1.397(6) . ?
C24 H24 0.9300 . ?
C24 C28 1.381(6) . ?
C25 C29 1.519(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C33 1.420(6) . ?
C29 H29 0.9800 . ?
C29 C31 1.534(5) . ?
C29 C35 1.547(5) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.385(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C34 C36 1.362(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36 0.9300 . ?

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
Cl2 Ru1 Cl1 87.41(3) . . ?
P1 Ru1 Cl1 87.49(3) . . ?
P1 Ru1 Cl2 88.13(3) . . ?
C1 Ru1 Cl1 148.52(9) . . ?
C1 Ru1 Cl2 124.07(9) . . ?
C1 Ru1 P1 92.69(9) . . ?
C1 Ru1 C3 66.89(12) . . ?
C1 Ru1 C10 78.91(12) . . ?
C1 Ru1 C13 37.46(12) . . ?
C1 Ru1 C17 67.52(12) . . ?
C1 Ru1 C25 37.03(13) . . ?
C3 Ru1 Cl1 120.15(9) . . ?
C3 Ru1 Cl2 87.98(9) . . ?
C3 Ru1 P1 151.85(9) . . ?
C3 Ru1 C10 36.47(13) . . ?
C3 Ru1 C17 66.96(13) . . ?
C3 Ru1 C25 37.56(12) . . ?
C10 Ru1 Cl1 91.42(9) . . ?
C10 Ru1 Cl2 109.88(10) . . ?
C10 Ru1 P1 161.91(10) . . ?
C10 Ru1 C17 37.40(13) . . ?
C10 Ru1 C25 66.94(12) . . ?
C13 Ru1 Cl1 111.26(9) . . ?
C13 Ru1 Cl2 160.77(9) . . ?
C13 Ru1 P1 96.93(9) . . ?
C13 Ru1 C3 78.80(13) . . ?
C13 Ru1 C10 66.68(13) . . ?
C13 Ru1 C17 37.16(12) . . ?
C13 Ru1 C25 67.19(13) . . ?
C17 Ru1 Cl1 86.57(8) . . ?
C17 Ru1 Cl2 146.41(9) . . ?
C17 Ru1 P1 124.53(9) . . ?
C17 Ru1 C25 79.95(12) . . ?
C25 Ru1 Cl1 157.43(9) . . ?
C25 Ru1 Cl2 93.85(9) . . ?
C25 Ru1 P1 115.06(9) . . ?
C2 P1 Ru1 120.41(10) . . ?
C2 P1 C5 98.99(14) . . ?
C2 P1 C19 102.65(16) . . ?
C5 P1 Ru1 116.37(11) . . ?
C19 P1 Ru1 108.03(11) . . ?
C19 P1 C5 109.20(15) . . ?
C16 O1 C11 105.8(3) . . ?
Ru1 C1 H1 127.8 . . ?
C13 C1 Ru1 71.28(17) . . ?
C13 C1 H1 119.3 . . ?
C13 C1 C25 121.4(3) . . ?
C25 C1 Ru1 73.83(18) . . ?
C25 C1 H1 119.3 . . ?
C6 C2 P1 122.3(3) . . ?
C6 C2 C8 119.2(3) . . ?
C8 C2 P1 118.0(3) . . ?
Ru1 C3 H3 128.7 . . ?
C10 C3 Ru1 71.79(19) . . ?
C10 C3 H3 119.3 . . ?
C10 C3 C25 121.4(3) . . ?
C25 C3 Ru1 72.61(19) . . ?
C25 C3 H3 119.3 . . ?
C5 C4 H4 119.9 . . ?
C21 C4 H4 119.9 . . ?
C21 C4 C5 120.3(3) . . ?
C4 C5 P1 121.0(3) . . ?
C12 C5 P1 119.9(3) . . ?
C12 C5 C4 119.1(3) . . ?
C2 C6 H6 119.8 . . ?
C20 C6 C2 120.4(3) . . ?
C20 C6 H6 119.8 . . ?
C11 C7 C19 106.8(3) . . ?
C11 C7 C32 118.8(3) . . ?
C32 C7 C19 134.4(4) . . ?
C2 C8 H8 120.0 . . ?
C15 C8 C2 120.0(3) . . ?
C15 C8 H8 120.0 . . ?
C18 C9 C16 118.8(3) . . ?
C23 C9 C16 122.7(3) . . ?
C23 C9 C18 118.4(3) . . ?
Ru1 C10 H10 130.1 . . ?
C3 C10 Ru1 71.74(18) . . ?
C3 C10 H10 119.5 . . ?
C3 C10 C17 121.1(3) . . ?
C17 C10 Ru1 71.32(18) . . ?
C17 C10 H10 119.5 . . ?
C7 C11 O1 110.3(3) . . ?
C24 C11 O1 124.9(3) . . ?
C24 C11 C7 124.8(3) . . ?
C5 C12 H12 119.7 . . ?
C5 C12 C27 120.7(3) . . ?
C27 C12 H12 119.7 . . ?
Ru1 C13 H13 129.4 . . ?
C1 C13 Ru1 71.25(18) . . ?
C1 C13 H13 119.4 . . ?
C17 C13 Ru1 72.37(18) . . ?
C17 C13 C1 121.2(3) . . ?
C17 C13 H13 119.4 . . ?
C18 C14 H14 119.5 . . ?
C36 C14 H14 119.5 . . ?
C36 C14 C18 121.0(4) . . ?
C8 C15 H15 120.0 . . ?
C8 C15 C30 119.9(3) . . ?
C30 C15 H15 120.0 . . ?
O1 C16 C9 110.4(3) . . ?
C19 C16 O1 112.4(3) . . ?
C19 C16 C9 137.2(3) . . ?
C10 C17 Ru1 71.27(18) . . ?
C10 C17 C26 120.5(3) . . ?
C13 C17 Ru1 70.46(18) . . ?
C13 C17 C10 118.0(3) . . ?
C13 C17 C26 121.5(3) . . ?
C26 C17 Ru1 129.8(2) . . ?
C9 C18 H18 120.1 . . ?
C14 C18 C9 119.9(3) . . ?
C14 C18 H18 120.1 . . ?
C7 C19 P1 120.7(3) . . ?
C16 C19 P1 132.0(3) . . ?
C16 C19 C7 104.7(3) . . ?
C6 C20 H20 120.0 . . ?
C30 C20 C6 119.9(3) . . ?
C30 C20 H20 120.0 . . ?
C4 C21 H21 119.9 . . ?
C4 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.3 . . ?
C27 C22 C21 119.4(3) . . ?
C27 C22 H22 120.3 . . ?
C9 C23 H23 119.9 . . ?
C9 C23 C34 120.1(4) . . ?
C34 C23 H23 119.9 . . ?
C11 C24 H24 121.4 . . ?
C11 C24 C28 117.1(4) . . ?
C28 C24 H24 121.4 . . ?
C1 C25 Ru1 69.14(18) . . ?
C1 C25 C3 116.8(3) . . ?
C1 C25 C29 122.9(3) . . ?
C3 C25 Ru1 69.82(18) . . ?
C3 C25 C29 120.3(3) . . ?
C29 C25 Ru1 133.5(2) . . ?
C17 C26 H26A 109.5 . . ?
C17 C26 H26B 109.5 . . ?
C17 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 H27 119.9 . . ?
C22 C27 C12 120.1(3) . . ?
C22 C27 H27 119.9 . . ?
C24 C28 H28 120.2 . . ?
C24 C28 C33 119.6(4) . . ?
C33 C28 H28 120.2 . . ?
C25 C29 H29 108.3 . . ?
C25 C29 C31 113.9(3) . . ?
C25 C29 C35 109.9(3) . . ?
C31 C29 H29 108.3 . . ?
C31 C29 C35 107.9(3) . . ?
C35 C29 H29 108.3 . . ?
C15 C30 H30 119.7 . . ?
C20 C30 C15 120.6(3) . . ?
C20 C30 H30 119.7 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C32 H32 120.7 . . ?
C7 C32 C33 118.6(4) . . ?
C33 C32 H32 120.7 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 121.1(4) . . ?
C32 C33 H33 119.5 . . ?
C23 C34 H34 119.8 . . ?
C36 C34 C23 120.4(4) . . ?
C36 C34 H34 119.8 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C36 C34 120.0(4) . . ?
C14 C36 H36 120.0 . . ?
C34 C36 H36 120.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.861
_oxdiff_exptl_absorpt_empirical_full_min 0.633
