# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2282404'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        DB-491
_chemical_formula_moiety         'C27 H24 O5 P2 W'
_chemical_formula_sum            'C27 H24 O5 P2 W'
_chemical_formula_weight         674.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1192(4)
_cell_length_b                   9.4046(5)
_cell_length_c                   16.0948(8)
_cell_angle_alpha                88.489(4)
_cell_angle_beta                 76.363(4)
_cell_angle_gamma                70.182(4)
_cell_volume                     1259.80(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8824
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    4.748
_exptl_absorpt_correction_T_max  0.5544
_exptl_absorpt_correction_T_min  0.2582
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 1 10 0.1676
7 5 30 0.1170
26 -30 11 0.1785
3 -2 -10 0.1001
4 0 -15 0.1055
-2 -3 15 0.1023
-30 -1 -16 0.1729
-7 -2 -30 0.0981
-7 6 30 0.0959
1 6 -30 0.1017

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11644
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.446
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 101 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4860
_reflns_number_total             6004
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area X-Red 2.3.0.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      0.955
_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)+(0.0380P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a 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)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_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 0.81724(2) 0.08291(2) 0.38011(2) 0.01751(6) Uani 1 1 d . . . . .
P1 P 0.68176(13) 0.34780(12) 0.32482(7) 0.0176(2) Uani 1 1 d . . . . .
P2 P 0.77843(14) 0.50958(12) 0.36208(7) 0.0198(2) Uani 1 1 d . . . . .
O1 O 0.9315(4) -0.2238(3) 0.4681(2) 0.0278(7) Uani 1 1 d . . . . .
O2 O 1.1738(4) 0.0916(4) 0.3348(2) 0.0301(8) Uani 1 1 d . . . . .
O3 O 0.9173(4) -0.1226(3) 0.2076(2) 0.0269(7) Uani 1 1 d . . . . .
O4 O 0.4599(4) 0.0786(4) 0.4170(2) 0.0319(8) Uani 1 1 d . . . . .
O5 O 0.7242(4) 0.2111(4) 0.5724(2) 0.0290(7) Uani 1 1 d . . . . .
C1 C 0.6809(6) 0.6979(5) 0.3319(3) 0.0259(10) Uani 1 1 d . . . . .
H1A H 0.7072 0.7003 0.2693 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.7182 0.7697 0.3564 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.5644 0.7261 0.3535 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.7274(6) 0.5275(5) 0.4777(3) 0.0261(10) Uani 1 1 d . . . . .
H2A H 0.6148 0.5359 0.4996 0.039 Uiso 1 1 calc GR . . . .
H2B H 0.7432 0.6183 0.4967 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.7966 0.4380 0.4997 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.9919(5) 0.4778(5) 0.3341(3) 0.0273(10) Uani 1 1 d . . . . .
H3A H 1.0486 0.3840 0.3580 0.041 Uiso 1 1 calc GR . . . .
H3B H 1.0115 0.5629 0.3576 0.041 Uiso 1 1 calc GR . . . .
H3C H 1.0310 0.4694 0.2717 0.041 Uiso 1 1 calc GR . . . .
C4 C 0.7066(5) 0.3703(5) 0.2015(3) 0.0182(9) Uani 1 1 d . . . . .
C5 C 0.5662(5) 0.5074(4) 0.1828(3) 0.0198(9) Uani 1 1 d . . . . .
C6 C 0.4310(5) 0.5865(5) 0.2452(3) 0.0225(9) Uani 1 1 d . . . . .
H6 H 0.4230 0.5600 0.3031 0.027 Uiso 1 1 calc R . . . .
C7 C 0.3065(5) 0.7045(5) 0.2242(3) 0.0260(10) Uani 1 1 d . . . . .
H7 H 0.2138 0.7570 0.2676 0.031 Uiso 1 1 calc R . . . .
C8 C 0.3172(6) 0.7455(5) 0.1404(3) 0.0269(10) Uani 1 1 d . . . . .
H8 H 0.2345 0.8282 0.1260 0.032 Uiso 1 1 calc R . . . .
C9 C 0.4513(6) 0.6634(5) 0.0775(3) 0.0249(10) Uani 1 1 d . . . . .
H9 H 0.4590 0.6885 0.0194 0.030 Uiso 1 1 calc R . . . .
C10 C 0.5732(5) 0.5458(5) 0.0987(3) 0.0220(9) Uani 1 1 d . . . . .
H10 H 0.6635 0.4902 0.0549 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6871(5) 0.2292(5) 0.1650(3) 0.0186(9) Uani 1 1 d . . . . .
C12 C 0.5636(5) 0.1775(5) 0.2078(3) 0.0220(9) Uani 1 1 d . . . . .
H12 H 0.4931 0.2291 0.2596 0.026 Uiso 1 1 calc R . . . .
C13 C 0.5424(6) 0.0525(5) 0.1757(3) 0.0265(10) Uani 1 1 d . . . . .
H13 H 0.4610 0.0167 0.2071 0.032 Uiso 1 1 calc R . . . .
C14 C 0.6383(6) -0.0203(5) 0.0987(3) 0.0294(11) Uani 1 1 d . . . . .
H14 H 0.6240 -0.1065 0.0772 0.035 Uiso 1 1 calc R . . . .
C15 C 0.7565(6) 0.0338(5) 0.0528(3) 0.0273(10) Uani 1 1 d . . . . .
H15 H 0.8200 -0.0129 -0.0016 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7815(5) 0.1562(5) 0.0864(3) 0.0226(9) Uani 1 1 d . . . . .
H16 H 0.8642 0.1906 0.0553 0.027 Uiso 1 1 calc R . . . .
C17 C 0.8723(5) 0.3830(5) 0.1631(3) 0.0193(9) Uani 1 1 d . . . . .
C18 C 0.8943(5) 0.5174(5) 0.1335(3) 0.0225(9) Uani 1 1 d . . . . .
H18 H 0.8031 0.6041 0.1325 0.027 Uiso 1 1 calc R . . . .
C19 C 1.0462(6) 0.5262(5) 0.1057(3) 0.0270(10) Uani 1 1 d . . . . .
H19 H 1.0579 0.6192 0.0867 0.032 Uiso 1 1 calc R . . . .
C20 C 1.1808(6) 0.4020(5) 0.1051(3) 0.0277(11) Uani 1 1 d . . . . .
H20 H 1.2847 0.4096 0.0872 0.033 Uiso 1 1 calc R . . . .
C21 C 1.1629(6) 0.2645(5) 0.1311(3) 0.0262(10) Uani 1 1 d . . . . .
H21 H 1.2550 0.1770 0.1290 0.031 Uiso 1 1 calc R . . . .
C22 C 1.0109(5) 0.2564(5) 0.1599(3) 0.0223(9) Uani 1 1 d . . . . .
H22 H 1.0000 0.1627 0.1780 0.027 Uiso 1 1 calc R . . . .
C23 C 0.8905(5) -0.1108(5) 0.4350(3) 0.0215(9) Uani 1 1 d . . . . .
C24 C 1.0450(6) 0.0926(5) 0.3516(3) 0.0220(10) Uani 1 1 d . . . . .
C25 C 0.8783(5) -0.0410(5) 0.2668(3) 0.0207(9) Uani 1 1 d . . . . .
C26 C 0.5872(6) 0.0796(5) 0.4021(3) 0.0219(9) Uani 1 1 d . . . . .
C27 C 0.7595(5) 0.1728(5) 0.5017(3) 0.0207(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W P1 2.6151(11) . ?
W C23 1.978(5) . ?
W C24 2.052(5) . ?
W C25 2.047(4) . ?
W C26 2.054(5) . ?
W C27 2.031(4) . ?
P1 P2 2.1584(14) . ?
P1 C4 1.958(4) . ?
P2 C1 1.804(5) . ?
P2 C2 1.807(5) . ?
P2 C3 1.811(5) . ?
O1 C23 1.161(5) . ?
O2 C24 1.139(5) . ?
O3 C25 1.147(5) . ?
O4 C26 1.132(5) . ?
O5 C27 1.138(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.560(6) . ?
C4 C11 1.545(6) . ?
C4 C17 1.536(6) . ?
C5 C6 1.384(6) . ?
C5 C10 1.384(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(6) . ?
C11 C16 1.395(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.399(6) . ?
C17 C22 1.404(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(6) . ?
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 W P1 171.70(14) . . ?
C23 W C24 90.88(17) . . ?
C23 W C25 87.66(17) . . ?
C23 W C26 91.99(17) . . ?
C23 W C27 83.17(17) . . ?
C24 W P1 95.87(12) . . ?
C24 W C26 176.59(18) . . ?
C25 W P1 97.38(12) . . ?
C25 W C24 88.07(17) . . ?
C25 W C26 90.21(17) . . ?
C26 W P1 81.43(12) . . ?
C27 W P1 91.45(12) . . ?
C27 W C24 94.52(17) . . ?
C27 W C25 170.51(16) . . ?
C27 W C26 87.65(17) . . ?
P2 P1 W 109.87(5) . . ?
C4 P1 W 119.36(13) . . ?
C4 P1 P2 102.93(13) . . ?
C1 P2 P1 112.21(15) . . ?
C1 P2 C2 103.8(2) . . ?
C1 P2 C3 106.5(2) . . ?
C2 P2 P1 107.49(15) . . ?
C2 P2 C3 103.2(2) . . ?
C3 P2 P1 121.89(16) . . ?
P2 C1 H1A 109.5 . . ?
P2 C1 H1B 109.5 . . ?
P2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P2 C3 H3A 109.5 . . ?
P2 C3 H3B 109.5 . . ?
P2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 P1 111.1(3) . . ?
C11 C4 P1 106.3(3) . . ?
C11 C4 C5 105.1(3) . . ?
C17 C4 P1 108.7(3) . . ?
C17 C4 C5 112.8(3) . . ?
C17 C4 C11 112.7(3) . . ?
C6 C5 C4 123.3(4) . . ?
C6 C5 C10 118.5(4) . . ?
C10 C5 C4 118.1(4) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.8(4) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.1(4) . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C4 120.2(4) . . ?
C16 C11 C4 122.0(4) . . ?
C16 C11 C12 117.6(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C4 123.4(4) . . ?
C18 C17 C22 117.2(4) . . ?
C22 C17 C4 119.4(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.3(4) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.2 . . ?
C21 C22 C17 121.6(4) . . ?
C21 C22 H22 119.2 . . ?
O1 C23 W 179.1(4) . . ?
O2 C24 W 177.1(4) . . ?
O3 C25 W 173.4(4) . . ?
O4 C26 W 177.8(4) . . ?
O5 C27 W 173.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C4 C5 C6 -9.1(5) . . . . ?
P1 C4 C5 C10 174.9(3) . . . . ?
P1 C4 C11 C12 44.2(4) . . . . ?
P1 C4 C11 C16 -140.9(4) . . . . ?
P1 C4 C17 C18 -108.8(4) . . . . ?
P1 C4 C17 C22 68.6(4) . . . . ?
C4 C5 C6 C7 -177.5(4) . . . . ?
C4 C5 C10 C9 178.4(4) . . . . ?
C4 C11 C12 C13 179.1(4) . . . . ?
C4 C11 C16 C15 -176.8(4) . . . . ?
C4 C17 C18 C19 174.9(4) . . . . ?
C4 C17 C22 C21 -175.8(4) . . . . ?
C5 C4 C11 C12 -73.7(5) . . . . ?
C5 C4 C11 C16 101.3(4) . . . . ?
C5 C4 C17 C18 14.9(5) . . . . ?
C5 C4 C17 C22 -167.7(4) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C6 C5 C10 C9 2.2(6) . . . . ?
C6 C7 C8 C9 2.3(7) . . . . ?
C7 C8 C9 C10 -1.7(6) . . . . ?
C8 C9 C10 C5 -0.6(6) . . . . ?
C10 C5 C6 C7 -1.5(6) . . . . ?
C11 C4 C5 C6 105.4(4) . . . . ?
C11 C4 C5 C10 -70.6(4) . . . . ?
C11 C4 C17 C18 133.7(4) . . . . ?
C11 C4 C17 C22 -48.9(5) . . . . ?
C11 C12 C13 C14 -2.9(7) . . . . ?
C12 C11 C16 C15 -1.7(6) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C13 C14 C15 C16 2.8(7) . . . . ?
C14 C15 C16 C11 -1.7(7) . . . . ?
C16 C11 C12 C13 4.0(6) . . . . ?
C17 C4 C5 C6 -131.4(4) . . . . ?
C17 C4 C5 C10 52.6(5) . . . . ?
C17 C4 C11 C12 163.1(4) . . . . ?
C17 C4 C11 C16 -21.9(6) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
C18 C17 C22 C21 1.8(6) . . . . ?
C18 C19 C20 C21 1.6(7) . . . . ?
C19 C20 C21 C22 -2.3(7) . . . . ?
C20 C21 C22 C17 0.6(7) . . . . ?
C22 C17 C18 C19 -2.6(6) . . . . ?

_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_3b
_database_code_depnum_ccdc_archive 'CCDC 2282406'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        DB-495
_chemical_formula_moiety         'C30 H30 O5 P2 W'
_chemical_formula_sum            'C30 H30 O5 P2 W'
_chemical_formula_weight         716.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   9.5507(4)
_cell_length_b                   14.6045(5)
_cell_length_c                   20.9543(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.0820(10)
_cell_angle_gamma                90
_cell_volume                     2868.27(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.434
_shelx_estimated_absorpt_T_min   0.388
_exptl_absorpt_coefficient_mu    4.176
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5165
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0879 before and 0.0543 after correction. The Ratio of minimum to maximum transmission is 0.6923. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30521
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.944
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5278
_reflns_number_total             5325
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0002P)²+4.5231P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0477
_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. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W W 0.44384(2) 0.22810(2) 0.48162(2) 0.01015(4) Uani 1 1 d . . . . .
P1 P 0.36193(6) 0.25726(4) 0.35576(3) 0.00847(11) Uani 1 1 d . . . . .
P2 P 0.41439(6) 0.39711(4) 0.33352(3) 0.00919(11) Uani 1 1 d . . . . .
O1 O 0.5533(2) 0.17872(14) 0.62823(9) 0.0239(4) Uani 1 1 d . . . . .
O2 O 0.7577(2) 0.3043(2) 0.49368(12) 0.0414(6) Uani 1 1 d . U . . .
O3 O 0.3301(2) 0.41633(12) 0.52875(9) 0.0185(4) Uani 1 1 d . . . . .
O4 O 0.1749(2) 0.11556(13) 0.50892(9) 0.0213(4) Uani 1 1 d . . . . .
O5 O 0.5694(3) 0.03914(15) 0.44155(10) 0.0332(5) Uani 1 1 d . U . . .
C1 C 0.6079(3) 0.40111(17) 0.34872(12) 0.0144(5) Uani 1 1 d . . . . .
H1A H 0.6381 0.4617 0.3350 0.017 Uiso 1 1 calc R . . . .
H1B H 0.6442 0.3952 0.3961 0.017 Uiso 1 1 calc R . . . .
C2 C 0.6760(3) 0.32666(19) 0.31357(14) 0.0218(6) Uani 1 1 d . . . . .
H2A H 0.6367 0.3296 0.2668 0.033 Uiso 1 1 calc GR . . . .
H2B H 0.6557 0.2665 0.3303 0.033 Uiso 1 1 calc GR . . . .
H2C H 0.7795 0.3361 0.3210 0.033 Uiso 1 1 calc GR . . . .
C3 C 0.3616(3) 0.48838(16) 0.38340(12) 0.0131(5) Uani 1 1 d . . . . .
H3A H 0.2642 0.4749 0.3905 0.016 Uiso 1 1 calc R . . . .
H3B H 0.4262 0.4868 0.4264 0.016 Uiso 1 1 calc R . . . .
C4 C 0.3625(3) 0.58569(18) 0.35623(14) 0.0221(6) Uani 1 1 d . . . . .
H4A H 0.2916 0.5903 0.3158 0.033 Uiso 1 1 calc GR . . . .
H4B H 0.4574 0.5996 0.3475 0.033 Uiso 1 1 calc GR . . . .
H4C H 0.3391 0.6294 0.3881 0.033 Uiso 1 1 calc GR . . . .
C5 C 0.3594(3) 0.42814(17) 0.24761(12) 0.0152(5) Uani 1 1 d . . . . .
H5A H 0.3561 0.3715 0.2214 0.018 Uiso 1 1 calc R . . . .
H5B H 0.2612 0.4528 0.2410 0.018 Uiso 1 1 calc R . . . .
C6 C 0.4531(3) 0.49806(19) 0.22074(13) 0.0210(5) Uani 1 1 d . . . . .
H6A H 0.4126 0.5104 0.1749 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.5498 0.4734 0.2244 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.4568 0.5551 0.2457 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.1584(2) 0.24897(16) 0.32083(11) 0.0088(4) Uani 1 1 d . . . . .
C8 C 0.0830(2) 0.33172(15) 0.34400(11) 0.0087(4) Uani 1 1 d . . . . .
C9 C 0.0624(2) 0.33663(16) 0.40846(11) 0.0110(4) Uani 1 1 d . . . . .
H9 H 0.0916 0.2868 0.4371 0.013 Uiso 1 1 calc R . . . .
C10 C 0.0005(3) 0.41276(16) 0.43117(12) 0.0127(5) Uani 1 1 d . . . . .
H10 H -0.0131 0.4142 0.4749 0.015 Uiso 1 1 calc R . . . .
C11 C -0.0421(3) 0.48724(17) 0.39043(13) 0.0152(5) Uani 1 1 d . . . . .
H11 H -0.0842 0.5395 0.4061 0.018 Uiso 1 1 calc R . . . .
C12 C -0.0219(3) 0.48393(16) 0.32665(12) 0.0136(5) Uani 1 1 d . . . . .
H12 H -0.0497 0.5345 0.2985 0.016 Uiso 1 1 calc R . . . .
C13 C 0.0387(2) 0.40709(16) 0.30362(11) 0.0107(4) Uani 1 1 d . . . . .
H13 H 0.0504 0.4056 0.2596 0.013 Uiso 1 1 calc R . . . .
C14 C 0.1268(3) 0.24005(15) 0.24599(12) 0.0105(5) Uani 1 1 d . . . . .
C15 C 0.2299(3) 0.22040(16) 0.20942(12) 0.0136(5) Uani 1 1 d . . . . .
H15 H 0.3259 0.2110 0.2309 0.016 Uiso 1 1 calc R . . . .
C16 C 0.1958(3) 0.21421(17) 0.14208(13) 0.0181(5) Uani 1 1 d . . . . .
H16 H 0.2687 0.2021 0.1181 0.022 Uiso 1 1 calc R . . . .
C17 C 0.0559(3) 0.22560(16) 0.10958(13) 0.0179(5) Uani 1 1 d . . . . .
H17 H 0.0331 0.2235 0.0634 0.022 Uiso 1 1 calc R . . . .
C18 C -0.0501(3) 0.24010(17) 0.14532(13) 0.0163(5) Uani 1 1 d . . . . .
H18 H -0.1467 0.2454 0.1237 0.020 Uiso 1 1 calc R . . . .
C19 C -0.0153(3) 0.24685(17) 0.21272(12) 0.0130(5) Uani 1 1 d . . . . .
H19 H -0.0890 0.2562 0.2367 0.016 Uiso 1 1 calc R . . . .
C20 C 0.1101(3) 0.15614(16) 0.34468(11) 0.0101(4) Uani 1 1 d . . . . .
C21 C -0.0234(3) 0.14455(17) 0.36153(12) 0.0140(5) Uani 1 1 d . . . . .
H21 H -0.0847 0.1959 0.3611 0.017 Uiso 1 1 calc R . . . .
C22 C -0.0679(3) 0.05900(18) 0.37888(13) 0.0186(5) Uani 1 1 d . . . . .
H22 H -0.1587 0.0526 0.3906 0.022 Uiso 1 1 calc R . . . .
C23 C 0.0192(3) -0.01709(18) 0.37915(13) 0.0204(5) Uani 1 1 d . . . . .
H23 H -0.0108 -0.0753 0.3916 0.025 Uiso 1 1 calc R . . . .
C24 C 0.1506(3) -0.00708(17) 0.36099(13) 0.0175(5) Uani 1 1 d . . . . .
H24 H 0.2106 -0.0589 0.3605 0.021 Uiso 1 1 calc R . . . .
C25 C 0.1949(3) 0.07851(17) 0.34353(12) 0.0132(5) Uani 1 1 d . . . . .
H25 H 0.2845 0.0842 0.3306 0.016 Uiso 1 1 calc R . . . .
C26 C 0.5132(3) 0.19615(17) 0.57432(12) 0.0148(5) Uani 1 1 d . . . . .
C27 C 0.6411(3) 0.2808(2) 0.48540(14) 0.0234(6) Uani 1 1 d . U . . .
C28 C 0.3682(3) 0.34902(17) 0.50961(11) 0.0139(5) Uani 1 1 d . . . . .
C29 C 0.2642(3) 0.15758(17) 0.49441(11) 0.0135(5) Uani 1 1 d . . . . .
C30 C 0.5223(3) 0.10649(19) 0.45433(12) 0.0199(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
W P1 2.6373(6) . ?
W C26 1.984(2) . ?
W C27 2.022(3) . ?
W C28 2.037(3) . ?
W C29 2.062(3) . ?
W C30 2.051(3) . ?
P1 P2 2.1747(8) . ?
P1 C7 1.945(2) . ?
P2 C1 1.815(2) . ?
P2 C3 1.824(2) . ?
P2 C5 1.833(2) . ?
O1 C26 1.150(3) . ?
O2 C27 1.146(4) . ?
O3 C28 1.147(3) . ?
O4 C29 1.138(3) . ?
O5 C30 1.135(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.527(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.534(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.533(3) . ?
C7 C14 1.545(3) . ?
C7 C20 1.545(3) . ?
C8 C9 1.403(3) . ?
C8 C13 1.403(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(4) . ?
C14 C19 1.405(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(3) . ?
C20 C25 1.396(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 H25 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
C26 W P1 175.02(7) . . ?
C26 W C27 85.30(11) . . ?
C26 W C28 89.55(10) . . ?
C26 W C29 83.38(10) . . ?
C26 W C30 89.90(10) . . ?
C27 W P1 94.17(8) . . ?
C27 W C28 92.19(11) . . ?
C27 W C29 167.67(10) . . ?
C27 W C30 87.30(12) . . ?
C28 W P1 95.42(7) . . ?
C28 W C29 92.61(10) . . ?
C28 W C30 179.28(10) . . ?
C29 W P1 96.68(7) . . ?
C30 W P1 85.12(7) . . ?
C30 W C29 87.80(11) . . ?
P2 P1 W 109.25(3) . . ?
C7 P1 W 116.69(7) . . ?
C7 P1 P2 103.45(8) . . ?
C1 P2 P1 105.15(8) . . ?
C1 P2 C3 105.08(12) . . ?
C1 P2 C5 104.72(12) . . ?
C3 P2 P1 117.60(8) . . ?
C3 P2 C5 108.88(12) . . ?
C5 P2 P1 114.11(8) . . ?
P2 C1 H1A 108.8 . . ?
P2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P2 113.97(18) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P2 C3 H3A 108.2 . . ?
P2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 P2 116.32(18) . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 108.1 . . ?
P2 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C6 C5 P2 116.62(18) . . ?
C6 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 109.17(15) . . ?
C8 C7 C14 112.09(19) . . ?
C8 C7 C20 113.69(19) . . ?
C14 C7 P1 111.93(16) . . ?
C14 C7 C20 104.01(18) . . ?
C20 C7 P1 105.75(15) . . ?
C9 C8 C7 120.4(2) . . ?
C13 C8 C7 122.2(2) . . ?
C13 C8 C9 117.3(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C7 123.8(2) . . ?
C15 C14 C19 117.4(2) . . ?
C19 C14 C7 118.6(2) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C7 122.1(2) . . ?
C25 C20 C7 119.8(2) . . ?
C25 C20 C21 117.8(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.2(2) . . ?
C24 C25 H25 119.4 . . ?
O1 C26 W 179.2(2) . . ?
O2 C27 W 172.1(3) . . ?
O3 C28 W 176.2(2) . . ?
O4 C29 W 171.3(2) . . ?
O5 C30 W 177.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#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_3a-Cr
_database_code_depnum_ccdc_archive 'CCDC 2282405'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        DB-565
_chemical_formula_moiety         'C27 H24 Cr O5 P2'
_chemical_formula_sum            'C27 H24 Cr O5 P2'
_chemical_formula_weight         542.42
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.06234(20)
_cell_length_b                   9.31754(23)
_cell_length_c                   15.9532(3)
_cell_angle_alpha                88.1908(19)
_cell_angle_beta                 76.3409(17)
_cell_angle_gamma                70.2330(18)
_cell_volume                     1230.12(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36831
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.02
_cell_measurement_theta_min      5.05
_shelx_estimated_absorpt_T_max   0.673
_shelx_estimated_absorpt_T_min   0.296
_exptl_absorpt_coefficient_mu    5.38
_exptl_absorpt_correction_T_max  0.2633
_exptl_absorpt_correction_T_min  0.1558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Finally a spherical absorption correction was done within STOE LANA.'
_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    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24426
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.525
_diffrn_reflns_theta_min         5.051
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Axo Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4485
_reflns_number_total             4602
_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>4u(I)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
'X-Area Integrate 2.5.1.0 (STOE, 2021) X-Area LANA 2.6.2.0 (STOE, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.038
_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)+(0.0462P)²+0.8953P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a 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)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_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
Cr Cr 0.18581(3) 0.41494(3) 0.61889(2) 0.01213(9) Uani 1 1 d . . . . .
P1 P 0.31454(5) 0.15786(5) 0.67192(2) 0.01207(10) Uani 1 1 d . . . . .
P2 P 0.21705(5) -0.00621(5) 0.63523(3) 0.01380(10) Uani 1 1 d . . . . .
O1 O 0.07289(15) 0.71156(14) 0.53470(8) 0.0208(3) Uani 1 1 d . . . . .
O2 O -0.15617(15) 0.40289(15) 0.66284(9) 0.0232(3) Uani 1 1 d . . . . .
O3 O 0.08623(15) 0.61378(14) 0.78451(8) 0.0203(3) Uani 1 1 d . . . . .
O4 O 0.52965(15) 0.41946(16) 0.58298(8) 0.0241(3) Uani 1 1 d . . . . .
O5 O 0.27526(16) 0.29471(15) 0.43293(8) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.2653(2) -0.0220(2) 0.51843(11) 0.0200(4) Uani 1 1 d . . . . .
H1A H 0.1936 0.0679 0.4969 0.030 Uiso 1 1 calc GR . . . .
H1B H 0.2506 -0.1142 0.4995 0.030 Uiso 1 1 calc GR . . . .
H1C H 0.3777 -0.0283 0.4956 0.030 Uiso 1 1 calc GR . . . .
C2 C 0.0033(2) 0.0211(2) 0.66516(12) 0.0190(4) Uani 1 1 d . . . . .
H2A H -0.0342 0.0288 0.7283 0.028 Uiso 1 1 calc GR . . . .
H2B H -0.0151 -0.0660 0.6420 0.028 Uiso 1 1 calc GR . . . .
H2C H -0.0564 0.1151 0.6414 0.028 Uiso 1 1 calc GR . . . .
C3 C 0.3186(2) -0.1964(2) 0.66485(12) 0.0187(4) Uani 1 1 d . . . . .
H3A H 0.4355 -0.2226 0.6431 0.028 Uiso 1 1 calc GR . . . .
H3B H 0.2827 -0.2696 0.6396 0.028 Uiso 1 1 calc GR . . . .
H3C H 0.2926 -0.2005 0.7279 0.028 Uiso 1 1 calc GR . . . .
C4 C 0.29278(19) 0.13163(18) 0.79603(10) 0.0126(3) Uani 1 1 d . . . . .
C5 C 0.12734(19) 0.11696(19) 0.83605(10) 0.0139(3) Uani 1 1 d . . . . .
C6 C -0.0132(2) 0.2441(2) 0.84005(10) 0.0160(3) Uani 1 1 d . . . . .
H6 H -0.0037 0.3392 0.8217 0.019 Uiso 1 1 calc R . . . .
C7 C -0.1657(2) 0.2334(2) 0.87035(11) 0.0200(4) Uani 1 1 d . . . . .
H7 H -0.2589 0.3214 0.8736 0.024 Uiso 1 1 calc R . . . .
C8 C -0.1828(2) 0.0953(2) 0.89585(11) 0.0221(4) Uani 1 1 d . . . . .
H8 H -0.2871 0.0871 0.9144 0.026 Uiso 1 1 calc R . . . .
C9 C -0.0457(2) -0.0307(2) 0.89389(11) 0.0217(4) Uani 1 1 d . . . . .
H9 H -0.0563 -0.1254 0.9124 0.026 Uiso 1 1 calc R . . . .
C10 C 0.1072(2) -0.0199(2) 0.86504(11) 0.0170(3) Uani 1 1 d . . . . .
H10 H 0.1997 -0.1072 0.8650 0.020 Uiso 1 1 calc R . . . .
C11 C 0.43445(19) -0.00547(19) 0.81372(11) 0.0136(3) Uani 1 1 d . . . . .
C12 C 0.4300(2) -0.0456(2) 0.89943(11) 0.0161(3) Uani 1 1 d . . . . .
H12 H 0.3405 0.0105 0.9441 0.019 Uiso 1 1 calc R . . . .
C13 C 0.5537(2) -0.1656(2) 0.92035(11) 0.0184(4) Uani 1 1 d . . . . .
H13 H 0.5472 -0.1920 0.9788 0.022 Uiso 1 1 calc R . . . .
C14 C 0.6864(2) -0.2468(2) 0.85663(12) 0.0189(4) Uani 1 1 d . . . . .
H14 H 0.7704 -0.3299 0.8708 0.023 Uiso 1 1 calc R . . . .
C15 C 0.6956(2) -0.2060(2) 0.77193(12) 0.0199(4) Uani 1 1 d . . . . .
H15 H 0.7877 -0.2599 0.7279 0.024 Uiso 1 1 calc R . . . .
C16 C 0.5706(2) -0.0862(2) 0.75072(11) 0.0165(3) Uani 1 1 d . . . . .
H16 H 0.5786 -0.0593 0.6923 0.020 Uiso 1 1 calc R . . . .
C17 C 0.31298(19) 0.27251(19) 0.83351(10) 0.0137(3) Uani 1 1 d . . . . .
C18 C 0.2180(2) 0.3462(2) 0.91285(11) 0.0167(3) Uani 1 1 d . . . . .
H18 H 0.1356 0.3107 0.9447 0.020 Uiso 1 1 calc R . . . .
C19 C 0.2422(2) 0.4703(2) 0.94592(11) 0.0205(4) Uani 1 1 d . . . . .
H19 H 0.1764 0.5186 1.0000 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3619(2) 0.5247(2) 0.90061(12) 0.0222(4) Uani 1 1 d . . . . .
H20 H 0.3764 0.6112 0.9227 0.027 Uiso 1 1 calc R . . . .
C21 C 0.4601(2) 0.4508(2) 0.82263(12) 0.0208(4) Uani 1 1 d . . . . .
H21 H 0.5425 0.4866 0.7912 0.025 Uiso 1 1 calc R . . . .
C22 C 0.4379(2) 0.3240(2) 0.79043(11) 0.0159(3) Uani 1 1 d . . . . .
H22 H 0.5088 0.2717 0.7383 0.019 Uiso 1 1 calc R . . . .
C23 C 0.1154(2) 0.5967(2) 0.56800(11) 0.0160(3) Uani 1 1 d . . . . .
C24 C -0.0261(2) 0.40209(19) 0.64555(11) 0.0163(3) Uani 1 1 d . . . . .
C25 C 0.12809(19) 0.53026(19) 0.72534(11) 0.0153(3) Uani 1 1 d . . . . .
C26 C 0.4007(2) 0.4185(2) 0.59744(11) 0.0176(4) Uani 1 1 d . . . . .
C27 C 0.2408(2) 0.33045(19) 0.50493(11) 0.0166(3) 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 P1 2.5025(5) . ?
Cr C23 1.8332(18) . ?
Cr C24 1.9105(18) . ?
Cr C25 1.9047(17) . ?
Cr C26 1.9080(18) . ?
Cr C27 1.8895(18) . ?
P1 P2 2.1621(6) . ?
P1 C4 1.9586(16) . ?
P2 C1 1.8095(17) . ?
P2 C2 1.8116(17) . ?
P2 C3 1.8058(18) . ?
O1 C23 1.165(2) . ?
O2 C24 1.143(2) . ?
O3 C25 1.148(2) . ?
O4 C26 1.139(2) . ?
O5 C27 1.146(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.535(2) . ?
C4 C11 1.549(2) . ?
C4 C17 1.542(2) . ?
C5 C6 1.405(2) . ?
C5 C10 1.398(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(2) . ?
C11 C16 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(2) . ?
C17 C22 1.401(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(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 P1 172.36(5) . . ?
C23 Cr C24 91.10(7) . . ?
C23 Cr C25 87.52(7) . . ?
C23 Cr C26 92.30(7) . . ?
C23 Cr C27 83.68(7) . . ?
C24 Cr P1 94.64(5) . . ?
C25 Cr P1 97.67(5) . . ?
C25 Cr C24 88.32(7) . . ?
C25 Cr C26 90.76(7) . . ?
C26 Cr P1 82.06(5) . . ?
C26 Cr C24 176.43(7) . . ?
C27 Cr P1 90.85(5) . . ?
C27 Cr C24 94.36(7) . . ?
C27 Cr C25 170.84(7) . . ?
C27 Cr C26 87.08(7) . . ?
P2 P1 Cr 110.72(2) . . ?
C4 P1 Cr 119.91(5) . . ?
C4 P1 P2 102.45(5) . . ?
C1 P2 P1 107.38(6) . . ?
C1 P2 C2 103.32(8) . . ?
C2 P2 P1 122.58(6) . . ?
C3 P2 P1 111.93(6) . . ?
C3 P2 C1 103.80(8) . . ?
C3 P2 C2 106.01(9) . . ?
P2 C1 H1A 109.5 . . ?
P2 C1 H1B 109.5 . . ?
P2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P2 C3 H3A 109.5 . . ?
P2 C3 H3B 109.5 . . ?
P2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 P1 109.07(10) . . ?
C5 C4 C11 112.63(13) . . ?
C5 C4 C17 112.52(13) . . ?
C11 C4 P1 111.30(10) . . ?
C17 C4 P1 106.53(11) . . ?
C17 C4 C11 104.58(13) . . ?
C6 C5 C4 119.30(15) . . ?
C10 C5 C4 123.34(15) . . ?
C10 C5 C6 117.27(16) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.29(17) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.46(17) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.09(16) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.65(17) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 119.4 . . ?
C9 C10 C5 121.17(16) . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C4 118.05(14) . . ?
C16 C11 C4 124.28(14) . . ?
C16 C11 C12 117.56(15) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.30(15) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.31(16) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.35(16) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.37(16) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 121.06(16) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C4 122.53(15) . . ?
C18 C17 C22 117.65(16) . . ?
C22 C17 C4 119.67(14) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.11(17) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.62(17) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.14(17) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.15(17) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.21(16) . . ?
C21 C22 H22 119.4 . . ?
O1 C23 Cr 178.96(16) . . ?
O2 C24 Cr 176.18(15) . . ?
O3 C25 Cr 172.33(14) . . ?
O4 C26 Cr 178.60(16) . . ?
O5 C27 Cr 172.35(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C4 C5 C6 -67.98(16) . . . . ?
P1 C4 C5 C10 108.38(15) . . . . ?
P1 C4 C11 C12 -175.56(12) . . . . ?
P1 C4 C11 C16 8.3(2) . . . . ?
P1 C4 C17 C18 139.63(14) . . . . ?
P1 C4 C17 C22 -44.99(17) . . . . ?
C4 C5 C6 C7 175.63(15) . . . . ?
C4 C5 C10 C9 -174.34(15) . . . . ?
C4 C11 C12 C13 -179.03(16) . . . . ?
C4 C11 C16 C15 178.22(16) . . . . ?
C4 C17 C18 C19 178.23(15) . . . . ?
C4 C17 C22 C21 -179.78(15) . . . . ?
C5 C4 C11 C12 -52.7(2) . . . . ?
C5 C4 C11 C16 131.17(17) . . . . ?
C5 C4 C17 C18 20.1(2) . . . . ?
C5 C4 C17 C22 -164.47(14) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
C6 C5 C10 C9 2.1(2) . . . . ?
C6 C7 C8 C9 2.5(3) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C8 C9 C10 C5 -1.0(3) . . . . ?
C10 C5 C6 C7 -0.9(2) . . . . ?
C11 C4 C5 C6 167.92(14) . . . . ?
C11 C4 C5 C10 -15.7(2) . . . . ?
C11 C4 C17 C18 -102.42(17) . . . . ?
C11 C4 C17 C22 72.96(17) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C12 C11 C16 C15 2.1(3) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C14 C15 C16 C11 -0.1(3) . . . . ?
C16 C11 C12 C13 -2.6(3) . . . . ?
C17 C4 C5 C6 50.01(19) . . . . ?
C17 C4 C5 C10 -133.63(16) . . . . ?
C17 C4 C11 C12 69.79(18) . . . . ?
C17 C4 C11 C16 -106.33(18) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C18 C17 C22 C21 -4.2(2) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C17 2.8(3) . . . . ?
C22 C17 C18 C19 2.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
