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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_4889af
_database_code_depnum_ccdc_archive 'CCDC 1883417'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_audit_creation_date             2016-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        AKY-583
_chemical_formula_moiety         'C27 H21 O5 P S W'
_chemical_formula_sum            'C27 H21 O5 P S W'
_chemical_formula_weight         672.32
_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'
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                   10.8752(8)
_cell_length_b                   44.889(3)
_cell_length_c                   16.0622(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.964(3)
_cell_angle_gamma                90
_cell_volume                     7840.0(10)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.596
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5126
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1172 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.6872.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            107550
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.927
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13779
_reflns_number_total             18901
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.393
_refine_diff_density_min         -2.573
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         18901
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+22.6906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2BS) \\sim Ueq, Uanis(C3BS) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3B)
\\sim Ueq, Uanis(C3AS) \\sim Ueq, Uanis(C2AS) \\sim Ueq, Uanis(C2S) \\sim Ueq,
Uanis(C3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C3S) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Others
 Sof(H1BC)=Sof(H1BD)=Sof(C2S)=Sof(H2S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=
 1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
 Sof(H1AE)=Sof(H1AF)=Sof(C2AS)=Sof(H2AS)=Sof(C3AS)=Sof(H3AD)=Sof(H3AE)=
 Sof(H3AF)=1-FVAR(2)
 Sof(H1AC)=Sof(H1AD)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=
 FVAR(2)
 Sof(H1BE)=Sof(H1BF)=Sof(C2BS)=Sof(H2BS)=Sof(C3BS)=Sof(H3BD)=Sof(H3BE)=
 Sof(H3BF)=1-FVAR(3)
 Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(H3BC)=
 FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C2S(H2S), C2A(H2A), C2AS(H2AS), C2B(H2B), C2BS(H2BS)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD), C1A(H1AC,H1AD), C1A(H1AE,H1AF), C1B(H1BA,H1BB),
 C1B(H1BE,H1BF)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C6A(H6A),
  C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A), C14A(H14A),
 C15A(H15A), C16A(H16A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A),
 C22A(H22A), C6B(H6B), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C12B(H12B),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C18B(H18B), C19B(H19B),
 C20B(H20B), C21B(H21B), C22B(H22B)
4.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C3S(H3SA,H3SB,H3SC), C3A(H3AA,H3AB,H3AC), C3AS(H3AD,H3AE,
 H3AF), C3B(H3BA,H3BB,H3BC), C3BS(H3BD,H3BE,H3BF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W -0.13454(3) 0.32962(2) 0.72297(2) 0.02558(8) Uani 1 1 d . . . . .
S S 0.06209(16) 0.27303(4) 0.85128(12) 0.0249(4) Uani 1 1 d . . . . .
P P -0.06195(16) 0.30938(4) 0.86135(11) 0.0187(4) Uani 1 1 d . . . . .
O1 O -0.2342(7) 0.35348(16) 0.5511(4) 0.070(2) Uani 1 1 d . . . . .
O2 O 0.0995(6) 0.30265(17) 0.6344(4) 0.060(2) Uani 1 1 d . . . . .
O3 O -0.2412(6) 0.26507(13) 0.6875(4) 0.0433(15) Uani 1 1 d . . . . .
O4 O -0.3985(6) 0.34795(16) 0.7873(4) 0.0554(19) Uani 1 1 d . . . . .
O5 O -0.0114(7) 0.39358(14) 0.7459(4) 0.0560(19) Uani 1 1 d . . . . .
C1 C -0.1567(6) 0.27976(15) 0.9098(4) 0.0217(15) Uani 1 1 d . . . . .
H1AA H -0.1542 0.2807 0.9714 0.026 Uiso 0.68(2) 1 calc R . P A 1
H1AB H -0.2430 0.2800 0.8893 0.026 Uiso 0.68(2) 1 calc R . P A 1
H1BC H -0.1903 0.2860 0.9640 0.026 Uiso 0.32(2) 1 calc R . P A 2
H1BD H -0.2240 0.2728 0.8725 0.026 Uiso 0.32(2) 1 calc R . P A 2
C2 C -0.0846(9) 0.2532(2) 0.8763(8) 0.018(3) Uani 0.68(2) 1 d . . P A 1
H2 H -0.1248 0.2454 0.8243 0.021 Uiso 0.68(2) 1 calc R . P A 1
C2S C -0.048(3) 0.2554(6) 0.920(2) 0.030(7) Uani 0.32(2) 1 d . U P A 2
H2S H -0.0149 0.2553 0.9787 0.036 Uiso 0.32(2) 1 calc R . P A 2
C3 C -0.0661(12) 0.2284(3) 0.9390(10) 0.035(4) Uani 0.68(2) 1 d . U P A 1
H3A H -0.0121 0.2131 0.9157 0.053 Uiso 0.68(2) 1 calc GR . P A 1
H3B H -0.1458 0.2194 0.9518 0.053 Uiso 0.68(2) 1 calc GR . P A 1
H3C H -0.0285 0.2364 0.9901 0.053 Uiso 0.68(2) 1 calc GR . P A 1
C3S C -0.085(3) 0.2249(6) 0.894(2) 0.037(8) Uani 0.32(2) 1 d . U P A 2
H3SA H -0.1151 0.2253 0.8365 0.055 Uiso 0.32(2) 1 calc GR . P A 2
H3SB H -0.1496 0.2176 0.9306 0.055 Uiso 0.32(2) 1 calc GR . P A 2
H3SC H -0.0134 0.2115 0.8986 0.055 Uiso 0.32(2) 1 calc GR . P A 2
C4 C -0.0119(6) 0.33531(15) 0.9509(4) 0.0169(14) Uani 1 1 d . . . . .
C5 C 0.0005(6) 0.31773(14) 1.0336(4) 0.0158(13) Uani 1 1 d . . . . .
C6 C 0.0954(6) 0.29717(15) 1.0446(4) 0.0180(14) Uani 1 1 d . . . . .
H6 H 0.1534 0.2945 1.0017 0.022 Uiso 1 1 calc R . . . .
C7 C 0.1066(6) 0.28055(17) 1.1170(4) 0.0235(16) Uani 1 1 d . . . . .
H7 H 0.1698 0.2660 1.1221 0.028 Uiso 1 1 calc R . . . .
C8 C 0.0268(6) 0.28486(16) 1.1814(4) 0.0248(16) Uani 1 1 d . . . . .
H8 H 0.0338 0.2732 1.2305 0.030 Uiso 1 1 calc R . . . .
C9 C -0.0635(7) 0.30641(17) 1.1740(4) 0.0255(16) Uani 1 1 d . . . . .
H9 H -0.1164 0.3101 1.2193 0.031 Uiso 1 1 calc R . . . .
C10 C -0.0778(6) 0.32262(16) 1.1017(4) 0.0202(15) Uani 1 1 d . . . . .
H10 H -0.1409 0.3372 1.0975 0.024 Uiso 1 1 calc R . . . .
C11 C -0.1156(6) 0.35849(15) 0.9527(4) 0.0195(14) Uani 1 1 d . . . . .
C12 C -0.2369(6) 0.34897(16) 0.9649(4) 0.0184(14) Uani 1 1 d . . . . .
H12 H -0.2537 0.3283 0.9695 0.022 Uiso 1 1 calc R . . . .
C13 C -0.3324(6) 0.36916(18) 0.9705(4) 0.0267(17) Uani 1 1 d . . . . .
H13 H -0.4138 0.3623 0.9793 0.032 Uiso 1 1 calc R . . . .
C14 C -0.3094(7) 0.39951(19) 0.9631(5) 0.0339(19) Uani 1 1 d . . . . .
H14 H -0.3739 0.4136 0.9687 0.041 Uiso 1 1 calc R . . . .
C15 C -0.1902(7) 0.40893(18) 0.9473(5) 0.0341(19) Uani 1 1 d . . . . .
H15 H -0.1740 0.4295 0.9399 0.041 Uiso 1 1 calc R . . . .
C16 C -0.0953(7) 0.38864(15) 0.9424(5) 0.0240(16) Uani 1 1 d . . . . .
H16 H -0.0145 0.3955 0.9316 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1140(6) 0.34934(15) 0.9330(4) 0.0169(14) Uani 1 1 d . . . . .
C18 C 0.1786(6) 0.34588(16) 0.8597(4) 0.0228(15) Uani 1 1 d . . . . .
H18 H 0.1467 0.3335 0.8166 0.027 Uiso 1 1 calc R . . . .
C19 C 0.2895(6) 0.36053(17) 0.8493(5) 0.0253(16) Uani 1 1 d . . . . .
H19 H 0.3330 0.3577 0.7991 0.030 Uiso 1 1 calc R . . . .
C20 C 0.3379(6) 0.37891(17) 0.9092(4) 0.0255(17) Uani 1 1 d . . . . .
H20 H 0.4138 0.3888 0.9008 0.031 Uiso 1 1 calc R . . . .
C21 C 0.2744(6) 0.38283(15) 0.9828(4) 0.0234(16) Uani 1 1 d . . . . .
H21 H 0.3065 0.3956 1.0250 0.028 Uiso 1 1 calc R . . . .
C22 C 0.1644(6) 0.36810(15) 0.9944(4) 0.0218(15) Uani 1 1 d . . . . .
H22 H 0.1220 0.3708 1.0451 0.026 Uiso 1 1 calc R . . . .
C23 C -0.1945(9) 0.3439(2) 0.6118(6) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.0183(8) 0.3134(2) 0.6680(5) 0.039(2) Uani 1 1 d . . . . .
C25 C -0.2047(7) 0.28838(18) 0.7001(5) 0.0298(18) Uani 1 1 d . . . . .
C26 C -0.3006(8) 0.3421(2) 0.7673(5) 0.038(2) Uani 1 1 d . . . . .
C27 C -0.0555(8) 0.37073(19) 0.7408(5) 0.039(2) Uani 1 1 d . . . . .
W1A W 0.37862(3) 0.32279(2) 0.46565(2) 0.02073(7) Uani 1 1 d . . . . .
S1A S 0.56691(17) 0.26960(4) 0.32589(11) 0.0247(4) Uani 1 1 d . . . . .
P1A P 0.44124(16) 0.30605(4) 0.32369(11) 0.0173(4) Uani 1 1 d . . . . .
O1A O 0.3149(7) 0.34419(17) 0.6458(4) 0.064(2) Uani 1 1 d . . . . .
O2A O 0.1089(5) 0.34350(13) 0.4109(4) 0.0372(14) Uani 1 1 d . . . . .
O3A O 0.4983(5) 0.38677(11) 0.4442(4) 0.0329(13) Uani 1 1 d . . . . .
O4A O 0.6272(5) 0.29511(14) 0.5381(4) 0.0449(16) Uani 1 1 d . . . . .
O5A O 0.2653(5) 0.25851(13) 0.4953(4) 0.0414(15) Uani 1 1 d . . . . .
C1A C 0.3448(6) 0.27759(15) 0.2700(4) 0.0220(15) Uani 1 1 d . . . . .
H1AC H 0.2592 0.2775 0.2899 0.026 Uiso 0.67(3) 1 calc R . P B 1
H1AD H 0.3450 0.2799 0.2087 0.026 Uiso 0.67(3) 1 calc R . P B 1
H1AE H 0.2780 0.2702 0.3056 0.026 Uiso 0.33(3) 1 calc R . P B 2
H1AF H 0.3098 0.2850 0.2166 0.026 Uiso 0.33(3) 1 calc R . P B 2
C2A C 0.4156(11) 0.2504(3) 0.2985(10) 0.030(4) Uani 0.67(3) 1 d . . P B 1
H2A H 0.3782 0.2419 0.3497 0.036 Uiso 0.67(3) 1 calc R . P B 1
C2AS C 0.453(2) 0.2522(5) 0.256(2) 0.025(7) Uani 0.33(3) 1 d . U P B 2
H2AS H 0.4817 0.2523 0.1972 0.030 Uiso 0.33(3) 1 calc R . P B 2
C3A C 0.4289(13) 0.2265(3) 0.2327(13) 0.046(5) Uani 0.67(3) 1 d . . P B 1
H3AA H 0.4623 0.2353 0.1821 0.070 Uiso 0.67(3) 1 calc GR . P B 1
H3AB H 0.3482 0.2177 0.2201 0.070 Uiso 0.67(3) 1 calc GR . P B 1
H3AC H 0.4848 0.2109 0.2535 0.070 Uiso 0.67(3) 1 calc GR . P B 1
C3AS C 0.411(3) 0.2218(6) 0.281(2) 0.034(8) Uani 0.33(3) 1 d . U P B 2
H3AD H 0.4804 0.2080 0.2811 0.051 Uiso 0.33(3) 1 calc GR . P B 2
H3AE H 0.3470 0.2148 0.2422 0.051 Uiso 0.33(3) 1 calc GR . P B 2
H3AF H 0.3769 0.2227 0.3376 0.051 Uiso 0.33(3) 1 calc GR . P B 2
C4A C 0.4899(6) 0.33369(15) 0.2392(4) 0.0158(13) Uani 1 1 d . . . . .
C5A C 0.4996(6) 0.31794(15) 0.1541(4) 0.0194(14) Uani 1 1 d . . . . .
C6A C 0.4169(6) 0.32156(15) 0.0886(4) 0.0194(14) Uani 1 1 d . . . . .
H6A H 0.3492 0.3347 0.0950 0.023 Uiso 1 1 calc R . . . .
C7A C 0.4299(7) 0.30658(17) 0.0137(5) 0.0285(17) Uani 1 1 d . . . . .
H7A H 0.3732 0.3100 -0.0309 0.034 Uiso 1 1 calc R . . . .
C8A C 0.5261(6) 0.28661(16) 0.0042(4) 0.0242(16) Uani 1 1 d . . . . .
H8A H 0.5336 0.2756 -0.0460 0.029 Uiso 1 1 calc R . . . .
C9A C 0.6109(6) 0.28287(16) 0.0683(5) 0.0250(16) Uani 1 1 d . . . . .
H9A H 0.6779 0.2695 0.0618 0.030 Uiso 1 1 calc R . . . .
C10A C 0.5986(6) 0.29850(16) 0.1420(4) 0.0231(15) Uani 1 1 d . . . . .
H10A H 0.6584 0.2960 0.1852 0.028 Uiso 1 1 calc R . . . .
C11A C 0.6155(6) 0.34765(15) 0.2586(4) 0.0199(15) Uani 1 1 d . . . . .
C12A C 0.6675(6) 0.36649(15) 0.1995(5) 0.0241(16) Uani 1 1 d . . . . .
H12A H 0.6253 0.3695 0.1479 0.029 Uiso 1 1 calc R . . . .
C13A C 0.7779(7) 0.38090(17) 0.2137(5) 0.0269(17) Uani 1 1 d . . . . .
H13A H 0.8094 0.3942 0.1732 0.032 Uiso 1 1 calc R . . . .
C14A C 0.8422(6) 0.37584(18) 0.2873(5) 0.0307(18) Uani 1 1 d . . . . .
H14A H 0.9184 0.3856 0.2975 0.037 Uiso 1 1 calc R . . . .
C15A C 0.7957(6) 0.35656(18) 0.3460(5) 0.0300(18) Uani 1 1 d . . . . .
H15A H 0.8405 0.3528 0.3962 0.036 Uiso 1 1 calc R . . . .
C16A C 0.6834(6) 0.34268(17) 0.3314(4) 0.0238(16) Uani 1 1 d . . . . .
H16A H 0.6522 0.3295 0.3722 0.029 Uiso 1 1 calc R . . . .
C17A C 0.3860(6) 0.35745(16) 0.2383(4) 0.0191(14) Uani 1 1 d . . . . .
C18A C 0.2635(6) 0.34822(16) 0.2286(4) 0.0208(15) Uani 1 1 d . . . . .
H18A H 0.2455 0.3275 0.2259 0.025 Uiso 1 1 calc R . . . .
C19A C 0.1688(6) 0.36850(17) 0.2229(4) 0.0241(16) Uani 1 1 d . . . . .
H19A H 0.0865 0.3617 0.2162 0.029 Uiso 1 1 calc R . . . .
C20A C 0.1932(6) 0.39885(17) 0.2270(4) 0.0243(16) Uani 1 1 d . . . . .
H20A H 0.1282 0.4129 0.2225 0.029 Uiso 1 1 calc R . . . .
C21A C 0.3117(7) 0.40812(17) 0.2375(5) 0.0288(17) Uani 1 1 d . . . . .
H21A H 0.3294 0.4288 0.2406 0.035 Uiso 1 1 calc R . . . .
C22A C 0.4070(6) 0.38758(15) 0.2437(4) 0.0212(15) Uani 1 1 d . . . . .
H22A H 0.4888 0.3946 0.2518 0.025 Uiso 1 1 calc R . . . .
C23A C 0.3360(8) 0.3361(2) 0.5809(5) 0.039(2) Uani 1 1 d . . . . .
C24A C 0.2068(7) 0.33683(18) 0.4274(5) 0.0284(17) Uani 1 1 d . . . . .
C25A C 0.4551(6) 0.36391(18) 0.4491(5) 0.0261(17) Uani 1 1 d . . . . .
C26A C 0.5402(7) 0.30553(18) 0.5120(5) 0.0304(18) Uani 1 1 d . . . . .
C27A C 0.3061(7) 0.28150(19) 0.4839(5) 0.0300(18) Uani 1 1 d . . . . .
W1B W 0.73371(3) 0.50096(2) 0.12111(2) 0.02389(8) Uani 1 1 d . . . . .
SB S 0.52768(18) 0.52124(6) 0.31039(14) 0.0402(5) Uani 1 1 d . . . . .
P1B P 0.70986(17) 0.52226(4) 0.26637(12) 0.0242(4) Uani 1 1 d . . . . .
O1B O 0.7301(6) 0.48113(14) -0.0664(4) 0.0494(17) Uani 1 1 d . . . . .
O2B O 0.9376(6) 0.54804(14) 0.0705(4) 0.0531(18) Uani 1 1 d . . . . .
O3B O 0.9384(6) 0.45196(14) 0.1620(4) 0.0500(17) Uani 1 1 d . . . . .
O4B O 0.5250(7) 0.45291(17) 0.1533(4) 0.070(2) Uani 1 1 d . . . . .
O5B O 0.5359(6) 0.54738(15) 0.0592(4) 0.0581(19) Uani 1 1 d . . . . .
C1B C 0.6814(7) 0.56338(18) 0.2692(5) 0.0320(19) Uani 1 1 d . . . . .
H1BA H 0.7445 0.5742 0.3024 0.038 Uiso 0.61(2) 1 calc R . P C 1
H1BB H 0.6741 0.5722 0.2128 0.038 Uiso 0.61(2) 1 calc R . P C 1
H1BE H 0.7159 0.5729 0.3200 0.038 Uiso 0.39(2) 1 calc R . P C 2
H1BF H 0.7117 0.5737 0.2190 0.038 Uiso 0.39(2) 1 calc R . P C 2
C2B C 0.5512(14) 0.5616(3) 0.3153(12) 0.041(4) Uani 0.61(2) 1 d . U P C 1
H2B H 0.5597 0.5684 0.3744 0.049 Uiso 0.61(2) 1 calc R . P C 1
C2BS C 0.5439(19) 0.5612(5) 0.2700(17) 0.030(6) Uani 0.39(2) 1 d . U P C 2
H2BS H 0.5078 0.5633 0.2127 0.035 Uiso 0.39(2) 1 calc R . P C 2
C3B C 0.4466(17) 0.5778(4) 0.2713(13) 0.065(6) Uani 0.61(2) 1 d . U P C 1
H3BA H 0.4376 0.5703 0.2142 0.097 Uiso 0.61(2) 1 calc GR . P C 1
H3BB H 0.4645 0.5992 0.2699 0.097 Uiso 0.61(2) 1 calc GR . P C 1
H3BC H 0.3701 0.5744 0.3012 0.097 Uiso 0.61(2) 1 calc GR . P C 1
C3BS C 0.488(2) 0.5849(6) 0.3310(17) 0.049(8) Uani 0.39(2) 1 d . U P C 2
H3BD H 0.3984 0.5827 0.3314 0.074 Uiso 0.39(2) 1 calc GR . P C 2
H3BE H 0.5095 0.6050 0.3123 0.074 Uiso 0.39(2) 1 calc GR . P C 2
H3BF H 0.5215 0.5816 0.3873 0.074 Uiso 0.39(2) 1 calc GR . P C 2
C4B C 0.8172(6) 0.51313(16) 0.3603(5) 0.0233(16) Uani 1 1 d . . . . .
C5B C 0.9451(6) 0.51044(16) 0.3242(5) 0.0239(16) Uani 1 1 d . . . . .
C6B C 0.9921(7) 0.53235(18) 0.2722(5) 0.0287(17) Uani 1 1 d . . . . .
H6B H 0.9421 0.5491 0.2588 0.034 Uiso 1 1 calc R . . . .
C7B C 1.1077(7) 0.53071(19) 0.2397(5) 0.0332(19) Uani 1 1 d . . . . .
H7B H 1.1368 0.5462 0.2048 0.040 Uiso 1 1 calc R . . . .
C8B C 1.1822(7) 0.50632(19) 0.2580(5) 0.0339(19) Uani 1 1 d . . . . .
H8B H 1.2621 0.5049 0.2355 0.041 Uiso 1 1 calc R . . . .
C9B C 1.1385(7) 0.48417(19) 0.3094(5) 0.0331(19) Uani 1 1 d . . . . .
H9B H 1.1895 0.4676 0.3225 0.040 Uiso 1 1 calc R . . . .
C10B C 1.0215(6) 0.48569(17) 0.3421(5) 0.0263(17) Uani 1 1 d . . . . .
H10B H 0.9927 0.4701 0.3766 0.032 Uiso 1 1 calc R . . . .
C11B C 0.7773(6) 0.48324(16) 0.3998(5) 0.0232(16) Uani 1 1 d . . . . .
C12B C 0.8074(7) 0.47779(17) 0.4836(5) 0.0276(17) Uani 1 1 d . . . . .
H12B H 0.8488 0.4926 0.5157 0.033 Uiso 1 1 calc R . . . .
C13B C 0.7769(7) 0.45086(19) 0.5196(5) 0.0351(19) Uani 1 1 d . . . . .
H13B H 0.7966 0.4475 0.5767 0.042 Uiso 1 1 calc R . . . .
C14B C 0.7180(7) 0.42877(18) 0.4740(5) 0.0330(19) Uani 1 1 d . . . . .
H14B H 0.6979 0.4103 0.4993 0.040 Uiso 1 1 calc R . . . .
C15B C 0.6892(7) 0.43384(17) 0.3916(5) 0.0297(18) Uani 1 1 d . . . . .
H15B H 0.6485 0.4189 0.3597 0.036 Uiso 1 1 calc R . . . .
C16B C 0.7197(6) 0.46118(17) 0.3545(5) 0.0269(17) Uani 1 1 d . . . . .
H16B H 0.7002 0.4644 0.2973 0.032 Uiso 1 1 calc R . . . .
C17B C 0.8086(7) 0.53811(16) 0.4254(5) 0.0248(16) Uani 1 1 d . . . . .
C18B C 0.7035(7) 0.53933(18) 0.4769(5) 0.0298(18) Uani 1 1 d . . . . .
H18B H 0.6403 0.5249 0.4711 0.036 Uiso 1 1 calc R . . . .
C19B C 0.6943(8) 0.56191(19) 0.5358(5) 0.039(2) Uani 1 1 d . . . . .
H19B H 0.6234 0.5629 0.5695 0.047 Uiso 1 1 calc R . . . .
C20B C 0.7851(9) 0.58281(19) 0.5464(5) 0.041(2) Uani 1 1 d . . . . .
H20B H 0.7770 0.5981 0.5870 0.049 Uiso 1 1 calc R . . . .
C21B C 0.8886(8) 0.58157(19) 0.4975(5) 0.038(2) Uani 1 1 d . . . . .
H21B H 0.9522 0.5959 0.5049 0.046 Uiso 1 1 calc R . . . .
C22B C 0.8998(8) 0.55956(17) 0.4380(5) 0.0316(18) Uani 1 1 d . . . . .
H22B H 0.9712 0.5590 0.4048 0.038 Uiso 1 1 calc R . . . .
C23B C 0.7348(7) 0.48797(17) 0.0016(5) 0.0296(18) Uani 1 1 d . . . . .
C24B C 0.8657(8) 0.53086(19) 0.0906(5) 0.036(2) Uani 1 1 d . . . . .
C25B C 0.6039(7) 0.53067(19) 0.0843(5) 0.035(2) Uani 1 1 d . . . . .
C26B C 0.5991(8) 0.4704(2) 0.1442(5) 0.041(2) Uani 1 1 d . . . . .
C27B C 0.8665(7) 0.47015(17) 0.1506(5) 0.0284(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W P 2.5158(18) . ?
W C23 1.997(8) . ?
W C24 2.031(9) . ?
W C25 2.033(8) . ?
W C26 2.031(9) . ?
W C27 2.054(8) . ?
S P 2.125(3) . ?
S C2 1.876(10) . ?
S C2S 1.82(3) . ?
P C1 1.861(7) . ?
P C4 1.922(7) . ?
O1 C23 1.144(9) . ?
O2 C24 1.148(10) . ?
O3 C25 1.137(9) . ?
O4 C26 1.147(10) . ?
O5 C27 1.135(9) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 C2 1.529(12) . ?
C1 C2S 1.62(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.514(19) . ?
C2S H2S 1.0000 . ?
C2S C3S 1.49(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4 C5 1.549(9) . ?
C4 C11 1.534(9) . ?
C4 C17 1.539(9) . ?
C5 C6 1.393(9) . ?
C5 C10 1.414(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(9) . ?
C11 C16 1.382(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(9) . ?
C17 C22 1.402(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(9) . ?
C22 H22 0.9500 . ?
W1A P1A 2.5060(18) . ?
W1A C23A 2.006(8) . ?
W1A C24A 2.056(8) . ?
W1A C25A 2.044(8) . ?
W1A C26A 2.049(8) . ?
W1A C27A 2.037(8) . ?
S1A P1A 2.132(2) . ?
S1A C2A 1.901(11) . ?
S1A C2AS 1.83(2) . ?
P1A C1A 1.856(7) . ?
P1A C4A 1.920(7) . ?
O1A C23A 1.132(9) . ?
O2A C24A 1.133(8) . ?
O3A C25A 1.132(9) . ?
O4A C26A 1.131(9) . ?
O5A C27A 1.139(9) . ?
C1A H1AC 0.9900 . ?
C1A H1AD 0.9900 . ?
C1A H1AE 0.9900 . ?
C1A H1AF 0.9900 . ?
C1A C2A 1.509(13) . ?
C1A C2AS 1.66(3) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.52(2) . ?
C2AS H2AS 1.0000 . ?
C2AS C3AS 1.50(4) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C3AS H3AD 0.9800 . ?
C3AS H3AE 0.9800 . ?
C3AS H3AF 0.9800 . ?
C4A C5A 1.544(9) . ?
C4A C11A 1.531(9) . ?
C4A C17A 1.553(9) . ?
C5A C6A 1.383(9) . ?
C5A C10A 1.401(9) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.387(9) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.388(10) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.380(10) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.384(10) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.397(9) . ?
C11A C16A 1.391(9) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.379(10) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.382(10) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(10) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.387(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.401(9) . ?
C17A C22A 1.374(9) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.377(9) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.389(10) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.363(10) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.389(10) . ?
C22A H22A 0.9500 . ?
W1B P1B 2.539(2) . ?
W1B C23B 2.006(8) . ?
W1B C24B 2.031(9) . ?
W1B C25B 2.023(8) . ?
W1B C26B 2.045(9) . ?
W1B C27B 2.049(8) . ?
SB P1B 2.115(3) . ?
SB C2B 1.832(16) . ?
SB C2BS 1.92(2) . ?
P1B C1B 1.872(8) . ?
P1B C4B 1.936(7) . ?
O1B C23B 1.136(9) . ?
O2B C24B 1.148(9) . ?
O3B C27B 1.143(9) . ?
O4B C26B 1.136(10) . ?
O5B C25B 1.124(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B H1BE 0.9900 . ?
C1B H1BF 0.9900 . ?
C1B C2B 1.612(17) . ?
C1B C2BS 1.50(2) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.51(3) . ?
C2BS H2BS 1.0000 . ?
C2BS C3BS 1.57(4) . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C3BS H3BD 0.9800 . ?
C3BS H3BE 0.9800 . ?
C3BS H3BF 0.9800 . ?
C4B C5B 1.521(10) . ?
C4B C11B 1.550(10) . ?
C4B C17B 1.537(10) . ?
C5B C6B 1.392(10) . ?
C5B C10B 1.414(9) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.372(10) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.390(11) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.381(11) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.386(10) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.400(10) . ?
C11B C16B 1.374(10) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.383(10) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.383(11) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.374(10) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.406(10) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.423(10) . ?
C17B C22B 1.394(10) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.392(11) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.371(12) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.385(12) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.381(11) . ?
C22B H22B 0.9500 . ?

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
C23 W P 177.6(3) . . ?
C23 W C24 89.1(4) . . ?
C23 W C25 90.9(3) . . ?
C23 W C26 86.9(4) . . ?
C23 W C27 88.0(3) . . ?
C24 W P 90.4(3) . . ?
C24 W C25 84.4(3) . . ?
C24 W C26 172.1(3) . . ?
C24 W C27 92.2(4) . . ?
C25 W P 86.7(2) . . ?
C25 W C27 176.5(3) . . ?
C26 W P 93.3(2) . . ?
C26 W C25 88.9(3) . . ?
C26 W C27 94.4(4) . . ?
C27 W P 94.4(2) . . ?
C2 S P 78.7(3) . . ?
C2S S P 82.2(8) . . ?
S P W 113.59(9) . . ?
C1 P W 117.4(2) . . ?
C1 P S 80.8(2) . . ?
C1 P C4 105.7(3) . . ?
C4 P W 121.6(2) . . ?
C4 P S 110.5(2) . . ?
P C1 H1AA 112.4 . . ?
P C1 H1AB 112.4 . . ?
P C1 H1BC 112.4 . . ?
P C1 H1BD 112.4 . . ?
H1AA C1 H1AB 109.9 . . ?
H1BC C1 H1BD 110.0 . . ?
C2 C1 P 96.8(5) . . ?
C2 C1 H1AA 112.4 . . ?
C2 C1 H1AB 112.4 . . ?
C2S C1 P 96.6(10) . . ?
C2S C1 H1BC 112.4 . . ?
C2S C1 H1BD 112.4 . . ?
S C2 H2 110.4 . . ?
C1 C2 S 98.5(6) . . ?
C1 C2 H2 110.4 . . ?
C3 C2 S 112.8(9) . . ?
C3 C2 C1 113.8(10) . . ?
C3 C2 H2 110.4 . . ?
S C2S H2S 110.4 . . ?
C1 C2S S 97.5(14) . . ?
C1 C2S H2S 110.4 . . ?
C3S C2S S 114(2) . . ?
C3S C2S C1 114(2) . . ?
C3S C2S H2S 110.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C5 C4 P 110.7(4) . . ?
C11 C4 P 103.1(4) . . ?
C11 C4 C5 112.5(5) . . ?
C11 C4 C17 112.5(5) . . ?
C17 C4 P 110.4(4) . . ?
C17 C4 C5 107.7(5) . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 C10 117.4(6) . . ?
C10 C5 C4 122.6(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(6) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(7) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C4 119.2(6) . . ?
C16 C11 C4 122.9(6) . . ?
C16 C11 C12 117.9(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(7) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.9(7) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(8) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.2(7) . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C4 125.2(6) . . ?
C18 C17 C22 117.8(6) . . ?
C22 C17 C4 116.9(6) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(7) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(7) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(7) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(7) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.4(7) . . ?
C21 C22 H22 119.3 . . ?
O1 C23 W 175.2(9) . . ?
O2 C24 W 175.1(8) . . ?
O3 C25 W 178.4(7) . . ?
O4 C26 W 174.7(8) . . ?
O5 C27 W 176.1(7) . . ?
C23A W1A P1A 177.6(3) . . ?
C23A W1A C24A 87.8(3) . . ?
C23A W1A C25A 87.3(3) . . ?
C23A W1A C26A 89.3(3) . . ?
C23A W1A C27A 92.4(3) . . ?
C24A W1A P1A 94.6(2) . . ?
C25A W1A P1A 92.0(2) . . ?
C25A W1A C24A 93.1(3) . . ?
C25A W1A C26A 92.3(3) . . ?
C26A W1A P1A 88.4(2) . . ?
C26A W1A C24A 173.7(3) . . ?
C27A W1A P1A 88.3(2) . . ?
C27A W1A C24A 88.3(3) . . ?
C27A W1A C25A 178.6(3) . . ?
C27A W1A C26A 86.3(3) . . ?
C2A S1A P1A 78.0(4) . . ?
C2AS S1A P1A 83.7(8) . . ?
S1A P1A W1A 113.52(9) . . ?
C1A P1A W1A 118.0(2) . . ?
C1A P1A S1A 80.6(2) . . ?
C1A P1A C4A 106.0(3) . . ?
C4A P1A W1A 122.1(2) . . ?
C4A P1A S1A 108.9(2) . . ?
P1A C1A H1AC 112.2 . . ?
P1A C1A H1AD 112.2 . . ?
P1A C1A H1AE 112.2 . . ?
P1A C1A H1AF 112.2 . . ?
H1AC C1A H1AD 109.8 . . ?
H1AE C1A H1AF 109.8 . . ?
C2A C1A P1A 97.7(6) . . ?
C2A C1A H1AC 112.2 . . ?
C2A C1A H1AD 112.2 . . ?
C2AS C1A P1A 97.9(9) . . ?
C2AS C1A H1AE 112.2 . . ?
C2AS C1A H1AF 112.2 . . ?
S1A C2A H2A 110.2 . . ?
C1A C2A S1A 98.1(7) . . ?
C1A C2A H2A 110.2 . . ?
C1A C2A C3A 114.6(13) . . ?
C3A C2A S1A 113.0(11) . . ?
C3A C2A H2A 110.2 . . ?
S1A C2AS H2AS 111.1 . . ?
C1A C2AS S1A 95.7(12) . . ?
C1A C2AS H2AS 111.1 . . ?
C3AS C2AS S1A 115(2) . . ?
C3AS C2AS C1A 111(2) . . ?
C3AS C2AS H2AS 111.1 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C2AS C3AS H3AD 109.5 . . ?
C2AS C3AS H3AE 109.5 . . ?
C2AS C3AS H3AF 109.5 . . ?
H3AD C3AS H3AE 109.5 . . ?
H3AD C3AS H3AF 109.5 . . ?
H3AE C3AS H3AF 109.5 . . ?
C5A C4A P1A 110.7(4) . . ?
C5A C4A C17A 111.6(5) . . ?
C11A C4A P1A 112.1(4) . . ?
C11A C4A C5A 107.1(5) . . ?
C11A C4A C17A 111.5(5) . . ?
C17A C4A P1A 103.9(4) . . ?
C6A C5A C4A 124.5(6) . . ?
C6A C5A C10A 117.3(6) . . ?
C10A C5A C4A 118.2(6) . . ?
C5A C6A H6A 119.1 . . ?
C5A C6A C7A 121.9(7) . . ?
C7A C6A H6A 119.1 . . ?
C6A C7A H7A 120.1 . . ?
C6A C7A C8A 119.8(7) . . ?
C8A C7A H7A 120.1 . . ?
C7A C8A H8A 120.3 . . ?
C9A C8A C7A 119.5(7) . . ?
C9A C8A H8A 120.3 . . ?
C8A C9A H9A 119.9 . . ?
C8A C9A C10A 120.2(7) . . ?
C10A C9A H9A 119.9 . . ?
C5A C10A H10A 119.3 . . ?
C9A C10A C5A 121.3(7) . . ?
C9A C10A H10A 119.3 . . ?
C12A C11A C4A 118.6(6) . . ?
C16A C11A C4A 124.4(6) . . ?
C16A C11A C12A 116.9(6) . . ?
C11A C12A H12A 118.9 . . ?
C13A C12A C11A 122.2(7) . . ?
C13A C12A H12A 118.9 . . ?
C12A C13A H13A 120.3 . . ?
C12A C13A C14A 119.4(7) . . ?
C14A C13A H13A 120.3 . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.1(7) . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.1 . . ?
C14A C15A C16A 119.8(7) . . ?
C16A C15A H15A 120.1 . . ?
C11A C16A H16A 119.2 . . ?
C15A C16A C11A 121.6(7) . . ?
C15A C16A H16A 119.2 . . ?
C18A C17A C4A 119.2(6) . . ?
C22A C17A C4A 123.8(6) . . ?
C22A C17A C18A 117.0(6) . . ?
C17A C18A H18A 119.3 . . ?
C19A C18A C17A 121.4(7) . . ?
C19A C18A H18A 119.3 . . ?
C18A C19A H19A 119.9 . . ?
C18A C19A C20A 120.2(7) . . ?
C20A C19A H19A 119.9 . . ?
C19A C20A H20A 120.5 . . ?
C21A C20A C19A 119.0(7) . . ?
C21A C20A H20A 120.5 . . ?
C20A C21A H21A 119.7 . . ?
C20A C21A C22A 120.6(7) . . ?
C22A C21A H21A 119.7 . . ?
C17A C22A C21A 121.7(7) . . ?
C17A C22A H22A 119.1 . . ?
C21A C22A H22A 119.1 . . ?
O1A C23A W1A 177.8(8) . . ?
O2A C24A W1A 175.2(7) . . ?
O3A C25A W1A 176.5(7) . . ?
O4A C26A W1A 177.6(7) . . ?
O5A C27A W1A 179.0(7) . . ?
C23B W1B P1B 172.3(2) . . ?
C23B W1B C24B 86.9(3) . . ?
C23B W1B C25B 85.8(3) . . ?
C23B W1B C26B 89.7(3) . . ?
C23B W1B C27B 90.5(3) . . ?
C24B W1B P1B 93.2(2) . . ?
C24B W1B C26B 176.5(3) . . ?
C24B W1B C27B 90.2(3) . . ?
C25B W1B P1B 86.5(2) . . ?
C25B W1B C24B 89.2(3) . . ?
C25B W1B C26B 89.8(4) . . ?
C25B W1B C27B 176.4(3) . . ?
C26B W1B P1B 90.1(3) . . ?
C26B W1B C27B 90.5(3) . . ?
C27B W1B P1B 97.1(2) . . ?
C2B SB P1B 82.1(5) . . ?
C2BS SB P1B 77.0(6) . . ?
SB P1B W1B 114.19(10) . . ?
C1B P1B W1B 114.4(3) . . ?
C1B P1B SB 81.8(3) . . ?
C1B P1B C4B 106.7(3) . . ?
C4B P1B W1B 124.5(2) . . ?
C4B P1B SB 106.9(2) . . ?
P1B C1B H1BA 112.5 . . ?
P1B C1B H1BB 112.5 . . ?
P1B C1B H1BE 112.6 . . ?
P1B C1B H1BF 112.6 . . ?
H1BA C1B H1BB 110.0 . . ?
H1BE C1B H1BF 110.1 . . ?
C2B C1B P1B 96.3(7) . . ?
C2B C1B H1BA 112.5 . . ?
C2B C1B H1BB 112.5 . . ?
C2BS C1B P1B 95.9(9) . . ?
C2BS C1B H1BE 112.6 . . ?
C2BS C1B H1BF 112.6 . . ?
SB C2B H2B 110.7 . . ?
C1B C2B SB 98.7(9) . . ?
C1B C2B H2B 110.7 . . ?
C3B C2B SB 110.6(13) . . ?
C3B C2B C1B 114.9(14) . . ?
C3B C2B H2B 110.7 . . ?
SB C2BS H2BS 111.2 . . ?
C1B C2BS SB 99.3(12) . . ?
C1B C2BS H2BS 111.2 . . ?
C1B C2BS C3BS 111.0(18) . . ?
C3BS C2BS SB 112.5(17) . . ?
C3BS C2BS H2BS 111.2 . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C2BS C3BS H3BD 109.5 . . ?
C2BS C3BS H3BE 109.5 . . ?
C2BS C3BS H3BF 109.5 . . ?
H3BD C3BS H3BE 109.5 . . ?
H3BD C3BS H3BF 109.5 . . ?
H3BE C3BS H3BF 109.5 . . ?
C5B C4B P1B 105.3(5) . . ?
C5B C4B C11B 110.6(6) . . ?
C5B C4B C17B 112.5(6) . . ?
C11B C4B P1B 109.5(5) . . ?
C17B C4B P1B 109.5(5) . . ?
C17B C4B C11B 109.4(6) . . ?
C6B C5B C4B 121.3(7) . . ?
C6B C5B C10B 117.2(7) . . ?
C10B C5B C4B 121.5(7) . . ?
C5B C6B H6B 118.7 . . ?
C7B C6B C5B 122.6(7) . . ?
C7B C6B H6B 118.7 . . ?
C6B C7B H7B 120.2 . . ?
C6B C7B C8B 119.7(8) . . ?
C8B C7B H7B 120.2 . . ?
C7B C8B H8B 120.4 . . ?
C9B C8B C7B 119.3(8) . . ?
C9B C8B H8B 120.4 . . ?
C8B C9B H9B 119.4 . . ?
C8B C9B C10B 121.2(8) . . ?
C10B C9B H9B 119.4 . . ?
C5B C10B H10B 120.0 . . ?
C9B C10B C5B 120.1(7) . . ?
C9B C10B H10B 120.0 . . ?
C12B C11B C4B 118.9(6) . . ?
C16B C11B C4B 122.3(7) . . ?
C16B C11B C12B 118.7(7) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0(7) . . ?
C13B C12B H12B 120.0 . . ?
C12B C13B H13B 119.4 . . ?
C12B C13B C14B 121.1(7) . . ?
C14B C13B H13B 119.4 . . ?
C13B C14B H14B 120.4 . . ?
C15B C14B C13B 119.2(7) . . ?
C15B C14B H14B 120.4 . . ?
C14B C15B H15B 120.0 . . ?
C14B C15B C16B 120.1(7) . . ?
C16B C15B H15B 120.0 . . ?
C11B C16B C15B 120.8(7) . . ?
C11B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C18B C17B C4B 118.8(7) . . ?
C22B C17B C4B 123.5(7) . . ?
C22B C17B C18B 117.7(7) . . ?
C17B C18B H18B 120.3 . . ?
C19B C18B C17B 119.4(8) . . ?
C19B C18B H18B 120.3 . . ?
C18B C19B H19B 119.2 . . ?
C20B C19B C18B 121.5(8) . . ?
C20B C19B H19B 119.2 . . ?
C19B C20B H20B 120.2 . . ?
C19B C20B C21B 119.5(8) . . ?
C21B C20B H20B 120.2 . . ?
C20B C21B H21B 119.9 . . ?
C22B C21B C20B 120.2(8) . . ?
C22B C21B H21B 119.9 . . ?
C17B C22B H22B 119.2 . . ?
C21B C22B C17B 121.6(8) . . ?
C21B C22B H22B 119.2 . . ?
O1B C23B W1B 176.8(7) . . ?
O2B C24B W1B 177.2(7) . . ?
O5B C25B W1B 175.5(8) . . ?
O4B C26B W1B 176.7(8) . . ?
O3B C27B W1B 175.2(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
W P C1 C2 94.6(6) . . . . ?
W P C1 C2S 124.5(13) . . . . ?
S P C1 C2 -17.3(6) . . . . ?
S P C1 C2S 12.6(13) . . . . ?
P S C2 C1 -17.3(6) . . . . ?
P S C2 C3 -137.7(11) . . . . ?
P S C2S C1 12.8(13) . . . . ?
P S C2S C3S 133(3) . . . . ?
P C1 C2 S 19.6(6) . . . . ?
P C1 C2 C3 139.3(9) . . . . ?
P C1 C2S S -14.7(15) . . . . ?
P C1 C2S C3S -135(2) . . . . ?
P C4 C5 C6 69.5(7) . . . . ?
P C4 C5 C10 -113.6(6) . . . . ?
P C4 C11 C12 58.4(7) . . . . ?
P C4 C11 C16 -121.2(6) . . . . ?
P C4 C17 C18 5.0(8) . . . . ?
P C4 C17 C22 -178.0(5) . . . . ?
C4 P C1 C2 -126.1(6) . . . . ?
C4 P C1 C2S -96.2(13) . . . . ?
C4 C5 C6 C7 -178.2(6) . . . . ?
C4 C5 C10 C9 179.9(6) . . . . ?
C4 C11 C12 C13 177.3(6) . . . . ?
C4 C11 C16 C15 -177.7(7) . . . . ?
C4 C17 C18 C19 177.5(6) . . . . ?
C4 C17 C22 C21 -177.1(6) . . . . ?
C5 C4 C11 C12 -60.8(8) . . . . ?
C5 C4 C11 C16 119.6(7) . . . . ?
C5 C4 C17 C18 125.9(7) . . . . ?
C5 C4 C17 C22 -57.0(7) . . . . ?
C5 C6 C7 C8 -2.7(11) . . . . ?
C6 C5 C10 C9 -3.2(10) . . . . ?
C6 C7 C8 C9 -1.2(11) . . . . ?
C7 C8 C9 C10 2.8(11) . . . . ?
C8 C9 C10 C5 -0.6(11) . . . . ?
C10 C5 C6 C7 4.8(10) . . . . ?
C11 C4 C5 C6 -175.8(6) . . . . ?
C11 C4 C5 C10 1.1(9) . . . . ?
C11 C4 C17 C18 -109.6(7) . . . . ?
C11 C4 C17 C22 67.5(7) . . . . ?
C11 C12 C13 C14 0.6(11) . . . . ?
C12 C11 C16 C15 2.7(11) . . . . ?
C12 C13 C14 C15 2.2(12) . . . . ?
C13 C14 C15 C16 -2.6(12) . . . . ?
C14 C15 C16 C11 0.1(12) . . . . ?
C16 C11 C12 C13 -3.0(10) . . . . ?
C17 C4 C5 C6 -51.2(8) . . . . ?
C17 C4 C5 C10 125.6(6) . . . . ?
C17 C4 C11 C12 177.4(6) . . . . ?
C17 C4 C11 C16 -2.3(9) . . . . ?
C17 C18 C19 C20 -0.8(11) . . . . ?
C18 C17 C22 C21 0.2(10) . . . . ?
C18 C19 C20 C21 0.4(11) . . . . ?
C19 C20 C21 C22 0.4(11) . . . . ?
C20 C21 C22 C17 -0.6(11) . . . . ?
C22 C17 C18 C19 0.5(10) . . . . ?
W1A P1A C1A C2A -93.2(7) . . . . ?
W1A P1A C1A C2AS -122.5(12) . . . . ?
S1A P1A C1A C2A 18.5(7) . . . . ?
S1A P1A C1A C2AS -10.7(12) . . . . ?
P1A S1A C2AS C1A -10.8(12) . . . . ?
P1A S1A C2AS C3AS -128(3) . . . . ?
P1A C1A C2A S1A -20.8(8) . . . . ?
P1A C1A C2A C3A -140.7(12) . . . . ?
P1A C1A C2AS S1A 12.4(14) . . . . ?
P1A C1A C2AS C3AS 133(2) . . . . ?
P1A C4A C5A C6A 107.4(7) . . . . ?
P1A C4A C5A C10A -72.3(7) . . . . ?
P1A C4A C11A C12A 175.1(5) . . . . ?
P1A C4A C11A C16A -4.2(9) . . . . ?
P1A C4A C17A C18A -53.6(7) . . . . ?
P1A C4A C17A C22A 128.8(6) . . . . ?
C4A P1A C1A C2A 125.6(8) . . . . ?
C4A P1A C1A C2AS 96.3(12) . . . . ?
C4A C5A C6A C7A -179.4(7) . . . . ?
C4A C5A C10A C9A 177.8(6) . . . . ?
C4A C11A C12A C13A 177.3(6) . . . . ?
C4A C11A C16A C15A -178.6(7) . . . . ?
C4A C17A C18A C19A -176.4(6) . . . . ?
C4A C17A C22A C21A 175.9(6) . . . . ?
C5A C4A C11A C12A 53.5(8) . . . . ?
C5A C4A C11A C16A -125.8(7) . . . . ?
C5A C4A C17A C18A 65.7(8) . . . . ?
C5A C4A C17A C22A -111.9(7) . . . . ?
C5A C6A C7A C8A 2.0(11) . . . . ?
C6A C5A C10A C9A -1.9(10) . . . . ?
C6A C7A C8A C9A -2.8(11) . . . . ?
C7A C8A C9A C10A 1.2(11) . . . . ?
C8A C9A C10A C5A 1.1(11) . . . . ?
C10A C5A C6A C7A 0.3(10) . . . . ?
C11A C4A C5A C6A -130.2(7) . . . . ?
C11A C4A C5A C10A 50.1(8) . . . . ?
C11A C4A C17A C18A -174.6(6) . . . . ?
C11A C4A C17A C22A 7.8(9) . . . . ?
C11A C12A C13A C14A 2.4(11) . . . . ?
C12A C11A C16A C15A 2.1(11) . . . . ?
C12A C13A C14A C15A -0.2(11) . . . . ?
C13A C14A C15A C16A -1.0(12) . . . . ?
C14A C15A C16A C11A 0.0(12) . . . . ?
C16A C11A C12A C13A -3.3(10) . . . . ?
C17A C4A C5A C6A -7.9(9) . . . . ?
C17A C4A C5A C10A 172.4(6) . . . . ?
C17A C4A C11A C12A -68.8(8) . . . . ?
C17A C4A C11A C16A 111.9(7) . . . . ?
C17A C18A C19A C20A -0.2(11) . . . . ?
C18A C17A C22A C21A -1.7(10) . . . . ?
C18A C19A C20A C21A -0.6(11) . . . . ?
C19A C20A C21A C22A 0.3(11) . . . . ?
C20A C21A C22A C17A 0.9(11) . . . . ?
C22A C17A C18A C19A 1.3(10) . . . . ?
W1B P1B C1B C2B 120.8(7) . . . . ?
W1B P1B C1B C2BS 93.8(11) . . . . ?
SB P1B C1B C2B 7.9(7) . . . . ?
SB P1B C1B C2BS -19.1(11) . . . . ?
P1B SB C2B C1B 8.1(8) . . . . ?
P1B SB C2B C3B 128.9(14) . . . . ?
P1B C1B C2B SB -9.1(9) . . . . ?
P1B C1B C2B C3B -126.7(14) . . . . ?
P1B C1B C2BS SB 21.2(11) . . . . ?
P1B C1B C2BS C3BS 139.8(17) . . . . ?
P1B C4B C5B C6B 49.9(8) . . . . ?
P1B C4B C5B C10B -130.3(6) . . . . ?
P1B C4B C11B C12B -155.7(6) . . . . ?
P1B C4B C11B C16B 28.1(8) . . . . ?
P1B C4B C17B C18B 76.4(7) . . . . ?
P1B C4B C17B C22B -104.8(7) . . . . ?
C4B P1B C1B C2B -97.4(8) . . . . ?
C4B P1B C1B C2BS -124.4(11) . . . . ?
C4B C5B C6B C7B 179.1(7) . . . . ?
C4B C5B C10B C9B -178.9(7) . . . . ?
C4B C11B C12B C13B -177.7(7) . . . . ?
C4B C11B C16B C15B 177.5(7) . . . . ?
C4B C17B C18B C19B -179.7(7) . . . . ?
C4B C17B C22B C21B -179.7(7) . . . . ?
C5B C4B C11B C12B 88.8(8) . . . . ?
C5B C4B C11B C16B -87.5(8) . . . . ?
C5B C4B C17B C18B -167.0(6) . . . . ?
C5B C4B C17B C22B 11.9(10) . . . . ?
C5B C6B C7B C8B 0.5(12) . . . . ?
C6B C5B C10B C9B 0.9(11) . . . . ?
C6B C7B C8B C9B -0.5(12) . . . . ?
C7B C8B C9B C10B 0.7(12) . . . . ?
C8B C9B C10B C5B -1.0(12) . . . . ?
C10B C5B C6B C7B -0.7(11) . . . . ?
C11B C4B C5B C6B 168.1(7) . . . . ?
C11B C4B C5B C10B -12.1(9) . . . . ?
C11B C4B C17B C18B -43.6(8) . . . . ?
C11B C4B C17B C22B 135.2(7) . . . . ?
C11B C12B C13B C14B 0.9(12) . . . . ?
C12B C11B C16B C15B 1.2(11) . . . . ?
C12B C13B C14B C15B -0.3(13) . . . . ?
C13B C14B C15B C16B 0.2(12) . . . . ?
C14B C15B C16B C11B -0.7(12) . . . . ?
C16B C11B C12B C13B -1.3(11) . . . . ?
C17B C4B C5B C6B -69.2(9) . . . . ?
C17B C4B C5B C10B 110.6(8) . . . . ?
C17B C4B C11B C12B -35.7(8) . . . . ?
C17B C4B C11B C16B 148.0(7) . . . . ?
C17B C18B C19B C20B -1.0(12) . . . . ?
C18B C17B C22B C21B -0.8(11) . . . . ?
C18B C19B C20B C21B 0.0(13) . . . . ?
C19B C20B C21B C22B 0.6(13) . . . . ?
C20B C21B C22B C17B -0.2(12) . . . . ?
C22B C17B C18B C19B 1.4(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_5561f
_database_code_depnum_ccdc_archive 'CCDC 1883419'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_audit_creation_date             2018-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        DB-14
_chemical_formula_moiety         'C27 H21 Cr O5 P S'
_chemical_formula_sum            'C27 H21 Cr O5 P S'
_chemical_formula_weight         540.47
_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'
Cr Cr 0.3209 0.6236 '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                   11.9943(5)
_cell_length_b                   13.8498(5)
_cell_length_c                   15.1345(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.337(2)
_cell_angle_gamma                90
_cell_volume                     2456.07(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1242 before and 0.0651 after correction. The Ratio of minimum to maximum transmission is 0.8657. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46113
_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         27.998
_diffrn_reflns_theta_min         2.015
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4951
_reflns_number_total             5905
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.109
_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)+(0.0273P)²+2.6584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0940
_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. Shared sites
{S, C2S}
{S1S, C2}
3. Uiso/Uaniso restraints and constraints
Uanis(C1S) \\sim Ueq, Uanis(C3S) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(S) = Uanis(C2S)
Uanis(S1S) = Uanis(C2)
4. Rigid body (RIGU) restrains
 S, C2S, S1S, C2, C1S, C1, C3S, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=1-FVAR(1)
 Sof(S)=Sof(C2)=Sof(H2A)=Sof(H2B)=FVAR(1)
 Sof(C1S)=Sof(H1S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=1-FVAR(2)
 Sof(C1)=Sof(H1)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1S(H1S), C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C2(H2A,H2B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
6.d Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC), C3(H3A,H3B,H3C)
;
_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
Cr Cr 0.50340(3) 0.15155(2) 0.37170(2) 0.01592(9) Uani 1 1 d . . . . .
S S 0.73639(5) 0.27041(4) 0.54582(4) 0.0212(2) Uani 0.885(3) 1 d . U P A 1
S1S S 0.55415(18) 0.38200(14) 0.48294(13) 0.0316(6) Uani 0.115(3) 1 d . U P A 2
P P 0.62333(5) 0.28862(4) 0.41857(4) 0.01330(12) Uani 1 1 d . . . . .
O1 O 0.35249(15) -0.02338(12) 0.32700(14) 0.0346(4) Uani 1 1 d . . . . .
O2 O 0.44170(17) 0.15926(12) 0.55572(13) 0.0339(4) Uani 1 1 d . . . . .
O3 O 0.29678(14) 0.27990(13) 0.30736(14) 0.0341(4) Uani 1 1 d . . . . .
O4 O 0.54514(18) 0.13554(13) 0.18012(13) 0.0375(5) Uani 1 1 d . . . . .
O5 O 0.69992(15) 0.01856(12) 0.45546(14) 0.0340(4) Uani 1 1 d . . . . .
C1S C 0.6609(6) 0.3835(5) 0.5687(4) 0.0194(15) Uani 0.379(7) 1 d . U P A 2
H1S H 0.7096 0.4421 0.5687 0.023 Uiso 0.379(7) 1 calc R . P A 2
C1 C 0.6215(3) 0.3417(3) 0.5820(2) 0.0173(9) Uani 0.621(7) 1 d . U P A 1
H1 H 0.5709 0.2987 0.6094 0.021 Uiso 0.621(7) 1 calc R . P A 1
C2S C 0.73639(5) 0.27041(4) 0.54582(4) 0.0212(2) Uani 0.115(3) 1 d . U P A 2
H2SA H 0.7218 0.2129 0.5805 0.025 Uiso 0.115(3) 1 calc R . P A 2
H2SB H 0.8184 0.2783 0.5456 0.025 Uiso 0.115(3) 1 calc R . P A 2
C3S C 0.6231(6) 0.3727(5) 0.6545(5) 0.0282(18) Uani 0.379(7) 1 d . U P A 2
H3SA H 0.5765 0.4285 0.6634 0.042 Uiso 0.379(7) 1 calc GR . P A 2
H3SB H 0.6899 0.3688 0.7046 0.042 Uiso 0.379(7) 1 calc GR . P A 2
H3SC H 0.5778 0.3136 0.6526 0.042 Uiso 0.379(7) 1 calc GR . P A 2
C3 C 0.6708(4) 0.4220(3) 0.6467(3) 0.0234(11) Uani 0.621(7) 1 d . U P A 1
H3A H 0.7197 0.3941 0.7009 0.035 Uiso 0.621(7) 1 calc GR . P A 1
H3B H 0.6086 0.4582 0.6639 0.035 Uiso 0.621(7) 1 calc GR . P A 1
H3C H 0.7160 0.4654 0.6171 0.035 Uiso 0.621(7) 1 calc GR . P A 1
C4 C 0.70600(17) 0.36119(14) 0.34282(14) 0.0135(4) Uani 1 1 d . . . . .
C5 C 0.73984(18) 0.45975(14) 0.38806(15) 0.0154(4) Uani 1 1 d . . . . .
C6 C 0.67927(19) 0.54407(14) 0.35961(15) 0.0173(4) Uani 1 1 d . . . . .
H6 H 0.6174 0.5421 0.3086 0.021 Uiso 1 1 calc R . . . .
C7 C 0.7079(2) 0.63118(15) 0.40465(17) 0.0219(5) Uani 1 1 d . . . . .
H7 H 0.6659 0.6880 0.3841 0.026 Uiso 1 1 calc R . . . .
C8 C 0.7977(2) 0.63527(16) 0.47941(17) 0.0249(5) Uani 1 1 d . . . . .
H8 H 0.8162 0.6943 0.5112 0.030 Uiso 1 1 calc R . . . .
C2 C 0.55415(18) 0.38200(14) 0.48294(13) 0.0316(6) Uani 0.885(3) 1 d . U P A 1
H2A H 0.5748 0.4493 0.4711 0.038 Uiso 0.885(3) 1 calc R . P A 1
H2B H 0.4702 0.3749 0.4729 0.038 Uiso 0.885(3) 1 calc R . P A 1
C9 C 0.8600(2) 0.55270(17) 0.50723(16) 0.0247(5) Uani 1 1 d . . . . .
H9 H 0.9222 0.5553 0.5580 0.030 Uiso 1 1 calc R . . . .
C10 C 0.83257(19) 0.46610(16) 0.46182(16) 0.0200(5) Uani 1 1 d . . . . .
H10 H 0.8773 0.4103 0.4810 0.024 Uiso 1 1 calc R . . . .
C11 C 0.81432(17) 0.30592(14) 0.33443(14) 0.0139(4) Uani 1 1 d . . . . .
C12 C 0.90211(19) 0.35497(15) 0.30497(15) 0.0191(4) Uani 1 1 d . . . . .
H12 H 0.8936 0.4217 0.2907 0.023 Uiso 1 1 calc R . . . .
C13 C 1.00120(19) 0.30750(17) 0.29636(17) 0.0231(5) Uani 1 1 d . . . . .
H13 H 1.0592 0.3416 0.2754 0.028 Uiso 1 1 calc R . . . .
C14 C 1.01573(19) 0.21037(17) 0.31821(16) 0.0234(5) Uani 1 1 d . . . . .
H14 H 1.0844 0.1783 0.3140 0.028 Uiso 1 1 calc R . . . .
C15 C 0.92978(19) 0.16085(15) 0.34606(15) 0.0201(5) Uani 1 1 d . . . . .
H15 H 0.9389 0.0942 0.3606 0.024 Uiso 1 1 calc R . . . .
C16 C 0.82974(18) 0.20804(15) 0.35302(14) 0.0168(4) Uani 1 1 d . . . . .
H16 H 0.7705 0.1725 0.3709 0.020 Uiso 1 1 calc R . . . .
C17 C 0.62342(18) 0.37224(13) 0.25050(14) 0.0136(4) Uani 1 1 d . . . . .
C18 C 0.65825(19) 0.36246(14) 0.16889(15) 0.0175(4) Uani 1 1 d . . . . .
H18 H 0.7352 0.3459 0.1693 0.021 Uiso 1 1 calc R . . . .
C19 C 0.5816(2) 0.37673(15) 0.08659(15) 0.0198(5) Uani 1 1 d . . . . .
H19 H 0.6070 0.3703 0.0316 0.024 Uiso 1 1 calc R . . . .
C20 C 0.4691(2) 0.40013(15) 0.08444(15) 0.0205(5) Uani 1 1 d . . . . .
H20 H 0.4171 0.4096 0.0282 0.025 Uiso 1 1 calc R . . . .
C21 C 0.43265(19) 0.40965(15) 0.16489(16) 0.0195(5) Uani 1 1 d . . . . .
H21 H 0.3553 0.4253 0.1641 0.023 Uiso 1 1 calc R . . . .
C22 C 0.50934(18) 0.39620(14) 0.24662(15) 0.0159(4) Uani 1 1 d . . . . .
H22 H 0.4836 0.4035 0.3014 0.019 Uiso 1 1 calc R . . . .
C23 C 0.4095(2) 0.04299(16) 0.34401(17) 0.0238(5) Uani 1 1 d . . . . .
C24 C 0.4669(2) 0.15677(15) 0.48724(17) 0.0221(5) Uani 1 1 d . . . . .
C25 C 0.37608(19) 0.23348(16) 0.32970(16) 0.0211(5) Uani 1 1 d . . . . .
C26 C 0.5335(2) 0.14467(16) 0.25179(17) 0.0225(5) Uani 1 1 d . . . . .
C27 C 0.6275(2) 0.06842(15) 0.42222(17) 0.0221(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr P 2.3959(6) . ?
Cr C23 1.872(2) . ?
Cr C24 1.892(2) . ?
Cr C25 1.900(2) . ?
Cr C26 1.927(2) . ?
Cr C27 1.908(2) . ?
S P 2.1202(8) . ?
S C1 1.870(4) . ?
S1S P 1.912(2) . ?
S1S C1S 1.617(6) . ?
P C2S 2.1202(8) . ?
P C4 1.948(2) . ?
P C2 1.912(2) . ?
O1 C23 1.141(3) . ?
O2 C24 1.141(3) . ?
O3 C25 1.138(3) . ?
O4 C26 1.130(3) . ?
O5 C27 1.139(3) . ?
C1S H1S 1.0000 . ?
C1S C2S 1.878(6) . ?
C1S C3S 1.472(10) . ?
C1 H1 1.0000 . ?
C1 C3 1.516(5) . ?
C1 C2 1.642(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.542(3) . ?
C4 C11 1.536(3) . ?
C4 C17 1.538(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.400(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(3) . ?
C11 C16 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 C22 1.397(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?

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
C23 Cr P 175.79(8) . . ?
C23 Cr C24 89.47(10) . . ?
C23 Cr C25 90.15(10) . . ?
C23 Cr C26 88.53(10) . . ?
C23 Cr C27 89.18(10) . . ?
C24 Cr P 86.49(7) . . ?
C24 Cr C25 87.62(10) . . ?
C24 Cr C26 177.42(10) . . ?
C24 Cr C27 88.12(10) . . ?
C25 Cr P 90.84(7) . . ?
C25 Cr C26 90.77(10) . . ?
C25 Cr C27 175.69(10) . . ?
C26 Cr P 95.55(7) . . ?
C27 Cr P 89.53(7) . . ?
C27 Cr C26 93.48(10) . . ?
C1 S P 80.50(11) . . ?
C1S S1S P 93.6(2) . . ?
S P Cr 113.69(3) . . ?
S1S P Cr 112.85(7) . . ?
S1S P C2S 83.15(7) . . ?
S1S P C4 106.37(9) . . ?
C2S P Cr 113.69(3) . . ?
C4 P Cr 125.70(6) . . ?
C4 P S 106.78(7) . . ?
C4 P C2S 106.78(7) . . ?
C2 P Cr 112.85(7) . . ?
C2 P S 83.15(7) . . ?
C2 P C4 106.37(9) . . ?
S1S C1S H1S 111.9 . . ?
S1S C1S C2S 99.9(3) . . ?
C2S C1S H1S 111.9 . . ?
C3S C1S S1S 111.5(5) . . ?
C3S C1S H1S 111.9 . . ?
C3S C1S C2S 109.2(5) . . ?
S C1 H1 110.9 . . ?
C3 C1 S 111.5(3) . . ?
C3 C1 H1 110.9 . . ?
C3 C1 C2 112.8(3) . . ?
C2 C1 S 99.28(19) . . ?
C2 C1 H1 110.9 . . ?
P C2S H2SA 115.2 . . ?
P C2S H2SB 115.2 . . ?
C1S C2S P 80.10(19) . . ?
C1S C2S H2SA 115.2 . . ?
C1S C2S H2SB 115.2 . . ?
H2SA C2S H2SB 112.3 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 P 108.32(14) . . ?
C11 C4 P 109.72(13) . . ?
C11 C4 C5 109.31(16) . . ?
C11 C4 C17 111.49(17) . . ?
C17 C4 P 106.03(13) . . ?
C17 C4 C5 111.87(16) . . ?
C6 C5 C4 122.28(18) . . ?
C6 C5 C10 117.81(19) . . ?
C10 C5 C4 119.90(18) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.3 . . ?
P C2 H2A 113.1 . . ?
P C2 H2B 113.1 . . ?
C1 C2 P 93.04(15) . . ?
C1 C2 H2A 113.1 . . ?
C1 C2 H2B 113.1 . . ?
H2A C2 H2B 110.5 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.9(2) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C4 119.35(18) . . ?
C16 C11 C4 123.22(19) . . ?
C16 C11 C12 117.41(19) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 121.6(2) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C4 122.62(18) . . ?
C18 C17 C22 117.56(19) . . ?
C22 C17 C4 119.78(19) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.1 . . ?
C21 C22 C17 121.7(2) . . ?
C21 C22 H22 119.1 . . ?
O1 C23 Cr 179.7(2) . . ?
O2 C24 Cr 178.0(2) . . ?
O3 C25 Cr 176.4(2) . . ?
O4 C26 Cr 174.9(2) . . ?
O5 C27 Cr 177.3(2) . . ?

_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_cu_5486g
_database_code_depnum_ccdc_archive 'CCDC 1883420'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_audit_creation_date             2018-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        FLG-Thia
_chemical_formula_moiety         'C22 H21 P S'
_chemical_formula_sum            'C22 H21 P S'
_chemical_formula_weight         348.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   8.9436(2)
_cell_length_b                   19.1201(5)
_cell_length_c                   10.6304(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1817.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.35
_cell_measurement_theta_min      4.63
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.2059
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1804 before and 0.1170 after correction.
The Ratio of minimum to maximum transmission is 0.2732.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.475
_diffrn_reflns_theta_max         67.475
_diffrn_reflns_theta_min         4.625
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3158
_reflns_number_total             3207
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.143
_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)+(0.1099P)²+1.5988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1670
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(5)
 0.20(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C2 \\sim C2S: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(H1BC)=Sof(H1BD)=Sof(C2S)=Sof(H2S)=Sof(H3BD)=Sof(H3BE)=Sof(H3BF)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C2S(H2S)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), 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:
 C3(H3AA,H3AB,H3AC), C3(H3BD,H3BE,H3BF)
;
_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
S S 0.41895(19) 0.73190(6) 0.37657(15) 0.0341(4) Uani 1 1 d . . . . .
P P 0.29747(14) 0.63585(6) 0.37252(14) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.4399(7) 0.6166(3) 0.2478(5) 0.0209(11) Uani 1 1 d . . . . .
H1AA H 0.4917 0.5717 0.2631 0.025 Uiso 0.739(14) 1 calc R . P A 1
H1AB H 0.3951 0.6164 0.1627 0.025 Uiso 0.739(14) 1 calc R . P A 1
H1BC H 0.5336 0.5965 0.2817 0.025 Uiso 0.261(14) 1 calc R . P A 2
H1BD H 0.4005 0.5874 0.1786 0.025 Uiso 0.261(14) 1 calc R . P A 2
C2 C 0.5479(9) 0.6814(4) 0.2677(6) 0.0213(17) Uani 0.739(14) 1 d . U P A 1
H2 H 0.6407 0.6668 0.3131 0.026 Uiso 0.739(14) 1 calc R . P . .
C2S C 0.454(3) 0.6951(11) 0.2123(17) 0.019(3) Uani 0.261(14) 1 d . U P A 2
H2S H 0.3677 0.7079 0.1575 0.022 Uiso 0.261(14) 1 calc R . P A 2
C3 C 0.5849(9) 0.7199(4) 0.1555(8) 0.0454(18) Uani 1 1 d . . . . .
H3AA H 0.4928 0.7355 0.1142 0.068 Uiso 0.739(14) 1 calc GR . P A 1
H3AB H 0.6414 0.6896 0.0981 0.068 Uiso 0.739(14) 1 calc GR . P A 1
H3AC H 0.6458 0.7606 0.1778 0.068 Uiso 0.739(14) 1 calc GR . P A 1
H3BD H 0.6700 0.7122 0.2120 0.068 Uiso 0.261(14) 1 calc GR . P A 2
H3BE H 0.5746 0.7700 0.1382 0.068 Uiso 0.261(14) 1 calc GR . P A 2
H3BF H 0.6019 0.6947 0.0764 0.068 Uiso 0.261(14) 1 calc GR . P A 2
C4 C 0.3628(5) 0.5848(2) 0.5199(5) 0.0139(10) Uani 1 1 d . . . . .
C5 C 0.3142(6) 0.6289(2) 0.6320(5) 0.0147(10) Uani 1 1 d . . . . .
C6 C 0.1783(6) 0.6661(3) 0.6277(6) 0.0232(11) Uani 1 1 d . . . . .
H6 H 0.1184 0.6643 0.5540 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1308(8) 0.7055(3) 0.7306(7) 0.0362(16) Uani 1 1 d . . . . .
H7 H 0.0392 0.7306 0.7261 0.043 Uiso 1 1 calc R . . . .
C8 C 0.2150(9) 0.7085(3) 0.8380(6) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.1834 0.7368 0.9066 0.052 Uiso 1 1 calc R . . . .
C9 C 0.3473(8) 0.6699(3) 0.8468(5) 0.0356(16) Uani 1 1 d . . . . .
H9 H 0.4045 0.6707 0.9220 0.043 Uiso 1 1 calc R . . . .
C10 C 0.3942(7) 0.6304(3) 0.7446(6) 0.0242(12) Uani 1 1 d . . . . .
H10 H 0.4833 0.6037 0.7515 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2718(5) 0.5161(2) 0.5161(5) 0.0158(10) Uani 1 1 d . . . . .
C12 C 0.2181(6) 0.4863(3) 0.6263(5) 0.0178(10) Uani 1 1 d . . . . .
H12 H 0.2394 0.5080 0.7046 0.021 Uiso 1 1 calc R . . . .
C13 C 0.1330(6) 0.4245(3) 0.6242(6) 0.0249(12) Uani 1 1 d . . . . .
H13 H 0.0977 0.4044 0.7003 0.030 Uiso 1 1 calc R . . . .
C14 C 0.1011(6) 0.3932(3) 0.5088(7) 0.0274(12) Uani 1 1 d . . . . .
H14 H 0.0423 0.3518 0.5061 0.033 Uiso 1 1 calc R . . . .
C15 C 0.1540(6) 0.4216(3) 0.3993(6) 0.0281(13) Uani 1 1 d . . . . .
H15 H 0.1329 0.3996 0.3211 0.034 Uiso 1 1 calc R . . . .
C16 C 0.2395(6) 0.4833(3) 0.4023(5) 0.0233(12) Uani 1 1 d . . . . .
H16 H 0.2756 0.5028 0.3259 0.028 Uiso 1 1 calc R . . . .
C17 C 0.5306(5) 0.5707(2) 0.5188(4) 0.0138(9) Uani 1 1 d . . . . .
C18 C 0.5910(6) 0.5059(3) 0.4860(5) 0.0166(10) Uani 1 1 d . . . . .
H18 H 0.5257 0.4683 0.4658 0.020 Uiso 1 1 calc R . . . .
C19 C 0.7442(6) 0.4951(3) 0.4823(5) 0.0206(11) Uani 1 1 d . . . . .
H19 H 0.7821 0.4501 0.4618 0.025 Uiso 1 1 calc R . . . .
C20 C 0.8428(6) 0.5492(3) 0.5082(6) 0.0253(11) Uani 1 1 d . . . . .
H20 H 0.9478 0.5422 0.5029 0.030 Uiso 1 1 calc R . . . .
C21 C 0.7840(6) 0.6141(3) 0.5421(6) 0.0253(12) Uani 1 1 d . . . . .
H21 H 0.8498 0.6515 0.5625 0.030 Uiso 1 1 calc R . . . .
C22 C 0.6318(6) 0.6247(3) 0.5464(5) 0.0195(11) Uani 1 1 d . . . . .
H22 H 0.5944 0.6695 0.5686 0.023 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
S P 2.1341(18) . ?
S C2 1.898(8) . ?
S C2S 1.909(18) . ?
P C1 1.875(6) . ?
P C4 1.936(5) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 C2 1.585(9) . ?
C1 C2S 1.55(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.439(10) . ?
C2S H2S 1.0000 . ?
C2S C3 1.40(2) . ?
C3 H3AA 0.9800 . ?
C3 H3AB 0.9800 . ?
C3 H3AC 0.9800 . ?
C3 H3BD 0.9800 . ?
C3 H3BE 0.9800 . ?
C3 H3BF 0.9800 . ?
C4 C5 1.523(7) . ?
C4 C11 1.545(6) . ?
C4 C17 1.525(7) . ?
C5 C6 1.409(7) . ?
C5 C10 1.395(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(8) . ?
C11 C16 1.393(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(7) . ?
C17 C22 1.404(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(8) . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S P 81.9(2) . . ?
C2S S P 75.4(6) . . ?
C1 P S 80.61(18) . . ?
C1 P C4 105.6(2) . . ?
C4 P S 105.31(16) . . ?
P C1 H1AA 111.8 . . ?
P C1 H1AB 111.8 . . ?
P C1 H1BC 113.2 . . ?
P C1 H1BD 113.2 . . ?
H1AA C1 H1AB 109.6 . . ?
H1BC C1 H1BD 110.6 . . ?
C2 C1 P 99.6(4) . . ?
C2 C1 H1AA 111.8 . . ?
C2 C1 H1AB 111.8 . . ?
C2S C1 P 92.3(8) . . ?
C2S C1 H1BC 113.2 . . ?
C2S C1 H1BD 113.2 . . ?
S C2 H2 110.6 . . ?
C1 C2 S 96.2(4) . . ?
C1 C2 H2 110.6 . . ?
C3 C2 S 112.7(5) . . ?
C3 C2 C1 115.4(6) . . ?
C3 C2 H2 110.6 . . ?
S C2S H2S 108.3 . . ?
C1 C2S S 96.9(10) . . ?
C1 C2S H2S 108.3 . . ?
C3 C2S S 114.1(13) . . ?
C3 C2S C1 120.2(15) . . ?
C3 C2S H2S 108.3 . . ?
C2 C3 H3AA 109.5 . . ?
C2 C3 H3AB 109.5 . . ?
C2 C3 H3AC 109.5 . . ?
C2S C3 H3BD 109.5 . . ?
C2S C3 H3BE 109.5 . . ?
C2S C3 H3BF 109.5 . . ?
H3AA C3 H3AB 109.5 . . ?
H3AA C3 H3AC 109.5 . . ?
H3AB C3 H3AC 109.5 . . ?
H3BD C3 H3BE 109.5 . . ?
H3BD C3 H3BF 109.5 . . ?
H3BE C3 H3BF 109.5 . . ?
C5 C4 P 105.5(3) . . ?
C5 C4 C11 110.0(4) . . ?
C5 C4 C17 112.6(4) . . ?
C11 C4 P 104.4(3) . . ?
C17 C4 P 112.3(3) . . ?
C17 C4 C11 111.6(4) . . ?
C6 C5 C4 120.0(5) . . ?
C10 C5 C4 122.4(5) . . ?
C10 C5 C6 117.4(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(6) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9 120.3 . . ?
C5 C10 H10 119.1 . . ?
C9 C10 C5 121.9(6) . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C4 120.6(4) . . ?
C12 C11 C16 118.4(4) . . ?
C16 C11 C4 121.0(5) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.7(5) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C4 122.7(4) . . ?
C18 C17 C22 117.1(4) . . ?
C22 C17 C4 120.2(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.8 . . ?
C19 C20 C21 118.4(5) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.5(5) . . ?
C21 C22 H22 119.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(5)
2 0.20(5)
#END---------------------------------------------------------------------------

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5453f
_database_code_depnum_ccdc_archive 'CCDC 1883418'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;
_audit_creation_date             2017-11-21
_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        FLG-06
_chemical_formula_moiety         'C27 H21 Mo O5 P S'
_chemical_formula_sum            'C27 H21 Mo O5 P S'
_chemical_formula_weight         584.41
_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'
Mo Mo -1.6832 0.6857 '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                   12.1584(6)
_cell_length_b                   13.9761(6)
_cell_length_c                   15.1772(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.748(3)
_cell_angle_gamma                90
_cell_volume                     2515.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1023 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.9074. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            88820
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.004
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5685
_reflns_number_total             6070
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6070
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.195
_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)+(0.0203P)²+4.9982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S, P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(H1BC)=Sof(H1BD)=Sof(C2S)=Sof(H2S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=
 1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C2S(H2S)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), 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:
 C3(H3A,H3B,H3C), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Mo Mo 0.50066(2) 0.14947(2) 0.87139(2) 0.01638(7) Uani 1 1 d . . . . .
S S 0.73931(6) 0.27507(5) 1.04769(5) 0.02623(16) Uani 1 1 d . U . . .
P P 0.62720(5) 0.29291(4) 0.92040(4) 0.01352(13) Uani 1 1 d . U . . .
O1 O 0.34508(19) -0.03209(16) 0.82652(18) 0.0395(6) Uani 1 1 d . . . . .
O2 O 0.28865(18) 0.28597(17) 0.80496(17) 0.0392(6) Uani 1 1 d . . . . .
O3 O 0.4411(2) 0.16054(16) 1.06437(15) 0.0365(5) Uani 1 1 d . . . . .
O4 O 0.70705(18) 0.01395(16) 0.95911(18) 0.0378(6) Uani 1 1 d . . . . .
O5 O 0.5375(2) 0.13415(18) 0.66928(16) 0.0424(6) Uani 1 1 d . . . . .
C1 C 0.5601(2) 0.38582(17) 0.98428(15) 0.0149(5) Uani 1 1 d . U . . .
H1AA H 0.5820 0.4523 0.9733 0.018 Uiso 0.559(10) 1 calc R . P A 1
H1AB H 0.4771 0.3800 0.9732 0.018 Uiso 0.559(10) 1 calc R . P A 1
H1BC H 0.5481 0.4482 0.9527 0.018 Uiso 0.441(10) 1 calc R . P A 2
H1BD H 0.4891 0.3632 0.9988 0.018 Uiso 0.441(10) 1 calc R . P A 2
C2 C 0.6248(5) 0.3446(4) 1.0832(3) 0.0186(13) Uani 0.559(10) 1 d . . P A 1
H2 H 0.5742 0.3013 1.1088 0.022 Uiso 0.559(10) 1 calc R . P A 1
C2S C 0.6635(6) 0.3877(5) 1.0708(4) 0.0185(16) Uani 0.441(10) 1 d . . P A 2
H2S H 0.7114 0.4461 1.0720 0.022 Uiso 0.441(10) 1 calc R . P A 2
C3 C 0.6720(5) 0.4227(4) 1.1491(3) 0.0265(16) Uani 0.559(10) 1 d . . P A 1
H3A H 0.7182 0.3942 1.2040 0.040 Uiso 0.559(10) 1 calc GR . P A 1
H3B H 0.6099 0.4589 1.1647 0.040 Uiso 0.559(10) 1 calc GR . P A 1
H3C H 0.7186 0.4657 1.1217 0.040 Uiso 0.559(10) 1 calc GR . P A 1
C3S C 0.6242(7) 0.3750(6) 1.1566(4) 0.0268(19) Uani 0.441(10) 1 d . . P A 2
H3SA H 0.5799 0.3160 1.1533 0.040 Uiso 0.441(10) 1 calc GR . P A 2
H3SB H 0.5773 0.4297 1.1653 0.040 Uiso 0.441(10) 1 calc GR . P A 2
H3SC H 0.6896 0.3710 1.2074 0.040 Uiso 0.441(10) 1 calc GR . P A 2
C4 C 0.70850(19) 0.36344(17) 0.84426(16) 0.0134(5) Uani 1 1 d . . . . .
C5 C 0.7421(2) 0.46109(18) 0.88814(17) 0.0160(5) Uani 1 1 d . . . . .
C6 C 0.6822(2) 0.54461(18) 0.85943(18) 0.0188(5) Uani 1 1 d . . . . .
H6 H 0.6212 0.5424 0.8081 0.023 Uiso 1 1 calc R . . . .
C7 C 0.7097(2) 0.63118(19) 0.9042(2) 0.0253(6) Uani 1 1 d . . . . .
H7 H 0.6679 0.6872 0.8831 0.030 Uiso 1 1 calc R . . . .
C8 C 0.7980(3) 0.6356(2) 0.9794(2) 0.0277(6) Uani 1 1 d . . . . .
H8 H 0.8155 0.6940 1.0115 0.033 Uiso 1 1 calc R . . . .
C9 C 0.8604(2) 0.5542(2) 1.0072(2) 0.0270(6) Uani 1 1 d . . . . .
H9 H 0.9225 0.5573 1.0576 0.032 Uiso 1 1 calc R . . . .
C10 C 0.8336(2) 0.4680(2) 0.96243(18) 0.0219(5) Uani 1 1 d . . . . .
H10 H 0.8779 0.4129 0.9824 0.026 Uiso 1 1 calc R . . . .
C11 C 0.8149(2) 0.30718(18) 0.83607(16) 0.0148(5) Uani 1 1 d . . . . .
C12 C 0.9017(2) 0.35442(19) 0.80748(18) 0.0202(5) Uani 1 1 d . . . . .
H12 H 0.8944 0.4207 0.7937 0.024 Uiso 1 1 calc R . . . .
C13 C 0.9987(2) 0.3062(2) 0.79885(19) 0.0245(6) Uani 1 1 d . . . . .
H13 H 1.0566 0.3394 0.7785 0.029 Uiso 1 1 calc R . . . .
C14 C 1.0111(2) 0.2099(2) 0.81993(19) 0.0256(6) Uani 1 1 d . . . . .
H14 H 1.0782 0.1771 0.8157 0.031 Uiso 1 1 calc R . . . .
C15 C 0.9251(2) 0.16183(19) 0.84724(18) 0.0219(5) Uani 1 1 d . . . . .
H15 H 0.9326 0.0955 0.8611 0.026 Uiso 1 1 calc R . . . .
C16 C 0.8276(2) 0.20998(19) 0.85447(17) 0.0185(5) Uani 1 1 d . . . . .
H16 H 0.7686 0.1758 0.8723 0.022 Uiso 1 1 calc R . . . .
C17 C 0.6259(2) 0.37307(17) 0.75184(16) 0.0144(5) Uani 1 1 d . . . . .
C18 C 0.6593(2) 0.36218(18) 0.67080(17) 0.0193(5) Uani 1 1 d . . . . .
H18 H 0.7352 0.3457 0.6713 0.023 Uiso 1 1 calc R . . . .
C19 C 0.5829(2) 0.3751(2) 0.58846(18) 0.0229(6) Uani 1 1 d . . . . .
H19 H 0.6074 0.3680 0.5336 0.028 Uiso 1 1 calc R . . . .
C20 C 0.4718(2) 0.3982(2) 0.58618(18) 0.0236(6) Uani 1 1 d . . . . .
H20 H 0.4200 0.4070 0.5300 0.028 Uiso 1 1 calc R . . . .
C21 C 0.4365(2) 0.40859(19) 0.66637(19) 0.0216(5) Uani 1 1 d . . . . .
H21 H 0.3601 0.4240 0.6654 0.026 Uiso 1 1 calc R . . . .
C22 C 0.5127(2) 0.39647(18) 0.74791(17) 0.0173(5) Uani 1 1 d . . . . .
H22 H 0.4879 0.4042 0.8026 0.021 Uiso 1 1 calc R . . . .
C23 C 0.4010(2) 0.0340(2) 0.8429(2) 0.0252(6) Uani 1 1 d . . . . .
C24 C 0.3654(2) 0.2385(2) 0.82675(19) 0.0234(6) Uani 1 1 d . . . . .
C25 C 0.4643(2) 0.15660(19) 0.9960(2) 0.0243(6) Uani 1 1 d . . . . .
C26 C 0.6338(2) 0.06134(19) 0.9255(2) 0.0240(6) Uani 1 1 d . . . . .
C27 C 0.5287(2) 0.1418(2) 0.7416(2) 0.0243(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo P 2.5365(7) . ?
Mo C23 2.007(3) . ?
Mo C24 2.054(3) . ?
Mo C25 2.038(3) . ?
Mo C26 2.056(3) . ?
Mo C27 2.075(3) . ?
S P 2.1191(9) . ?
S C2 1.873(5) . ?
S C2S 1.895(6) . ?
P C1 1.908(2) . ?
P C4 1.946(3) . ?
O1 C23 1.142(4) . ?
O2 C24 1.133(3) . ?
O3 C25 1.134(4) . ?
O4 C26 1.136(3) . ?
O5 C27 1.131(4) . ?
C1 C2 1.638(5) . ?
C1 C2S 1.605(6) . ?
C2 C3 1.505(8) . ?
C2S C3S 1.494(11) . ?
C4 C5 1.534(3) . ?
C4 C11 1.542(3) . ?
C4 C17 1.540(3) . ?
C5 C6 1.394(4) . ?
C5 C10 1.402(3) . ?
C6 C7 1.392(4) . ?
C7 C8 1.386(4) . ?
C8 C9 1.380(4) . ?
C9 C10 1.386(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.389(4) . ?
C12 C13 1.390(4) . ?
C13 C14 1.384(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.388(4) . ?
C17 C18 1.386(4) . ?
C17 C22 1.402(3) . ?
C18 C19 1.395(4) . ?
C19 C20 1.381(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.383(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Mo P 175.49(9) . . ?
C23 Mo C24 90.85(11) . . ?
C23 Mo C25 89.69(11) . . ?
C23 Mo C26 89.38(11) . . ?
C23 Mo C27 88.39(11) . . ?
C24 Mo P 90.42(8) . . ?
C24 Mo C26 175.76(11) . . ?
C24 Mo C27 90.30(11) . . ?
C25 Mo P 86.05(8) . . ?
C25 Mo C24 87.40(11) . . ?
C25 Mo C26 88.37(11) . . ?
C25 Mo C27 176.98(11) . . ?
C26 Mo P 89.03(8) . . ?
C26 Mo C27 93.94(12) . . ?
C27 Mo P 95.93(8) . . ?
C2 S P 80.33(15) . . ?
C2S S P 80.19(18) . . ?
S P Mo 113.63(3) . . ?
C1 P Mo 112.79(8) . . ?
C1 P S 82.98(8) . . ?
C1 P C4 106.68(11) . . ?
C4 P Mo 125.51(7) . . ?
C4 P S 106.98(8) . . ?
C2 C1 P 93.1(2) . . ?
C2S C1 P 94.7(2) . . ?
C1 C2 S 98.9(3) . . ?
C3 C2 S 111.6(4) . . ?
C3 C2 C1 113.0(5) . . ?
C1 C2S S 99.2(3) . . ?
C3S C2S S 108.9(5) . . ?
C3S C2S C1 111.6(6) . . ?
C5 C4 P 108.31(16) . . ?
C5 C4 C11 109.95(19) . . ?
C5 C4 C17 112.04(19) . . ?
C11 C4 P 109.54(16) . . ?
C17 C4 P 105.68(15) . . ?
C17 C4 C11 111.18(19) . . ?
C6 C5 C4 122.6(2) . . ?
C6 C5 C10 117.5(2) . . ?
C10 C5 C4 119.9(2) . . ?
C7 C6 C5 121.5(2) . . ?
C8 C7 C6 120.0(3) . . ?
C9 C8 C7 119.2(3) . . ?
C8 C9 C10 120.9(3) . . ?
C9 C10 C5 120.8(3) . . ?
C12 C11 C4 119.4(2) . . ?
C16 C11 C4 122.8(2) . . ?
C16 C11 C12 117.9(2) . . ?
C13 C12 C11 121.1(3) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 119.4(3) . . ?
C14 C15 C16 120.3(3) . . ?
C15 C16 C11 121.2(2) . . ?
C18 C17 C4 122.6(2) . . ?
C18 C17 C22 117.7(2) . . ?
C22 C17 C4 119.7(2) . . ?
C17 C18 C19 120.9(2) . . ?
C20 C19 C18 120.5(3) . . ?
C19 C20 C21 119.6(2) . . ?
C22 C21 C20 119.8(2) . . ?
C21 C22 C17 121.6(2) . . ?
O1 C23 Mo 179.4(3) . . ?
O2 C24 Mo 177.0(3) . . ?
O3 C25 Mo 178.2(3) . . ?
O4 C26 Mo 177.0(3) . . ?
O5 C27 Mo 175.4(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
