# Supplementary Information (SI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_dd23009
_database_code_depnum_ccdc_archive 'CCDC 2299615'
loop_
_audit_author_name
_audit_author_address
'Zhao Xing'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2024-02-26 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 Cr O4 P2'
_chemical_formula_weight         608.54

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'
Cr Cr 0.3209 0.6236 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   20.1424(8)
_cell_length_b                   10.9490(3)
_cell_length_c                   13.4777(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2972.36(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      5.049
_cell_measurement_theta_max      54.682

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.529
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25531
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5840
_reflns_number_gt                5337
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.909
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+0.6087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2320 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.016(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5840
_refine_ls_number_parameters     363
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.62862(2) 0.15902(4) 0.58614(4) 0.01910(12) Uani 1 1 d . . . . .
P1 P 0.56957(4) 0.17237(7) 0.43293(6) 0.01898(18) Uani 1 1 d . . . . .
P2 P 0.69353(4) 0.31395(7) 0.51609(6) 0.02033(18) Uani 1 1 d . . . . .
O1 O 0.54949(15) 0.3534(2) 0.6941(2) 0.0416(7) Uani 1 1 d . . . . .
O2 O 0.70005(15) 0.1406(3) 0.7811(2) 0.0481(8) Uani 1 1 d . . . . .
O3 O 0.72218(13) -0.0417(2) 0.5209(2) 0.0430(7) Uani 1 1 d . . . . .
O4 O 0.53318(15) -0.0377(2) 0.6473(2) 0.0469(8) Uani 1 1 d . . . . .
C1 C 0.57724(17) 0.2809(3) 0.6484(3) 0.0259(8) Uani 1 1 d . . . . .
C2 C 0.67379(19) 0.1494(3) 0.7057(3) 0.0297(8) Uani 1 1 d . . . . .
C3 C 0.68698(17) 0.0366(3) 0.5409(2) 0.0260(8) Uani 1 1 d . . . . .
C4 C 0.56935(18) 0.0389(3) 0.6246(2) 0.0272(8) Uani 1 1 d . . . . .
C5 C 0.67128(17) 0.3332(3) 0.3845(2) 0.0244(7) Uani 1 1 d . . . . .
H5A H 0.6805 0.4177 0.3651 0.029 Uiso 1 1 calc R U . . .
H5B H 0.6999 0.2801 0.3445 0.029 Uiso 1 1 calc R U . . .
C6 C 0.59951(17) 0.3045(3) 0.3599(2) 0.0220(7) Uani 1 1 d . . . . .
C7 C 0.56704(18) 0.3636(3) 0.2873(3) 0.0269(8) Uani 1 1 d . . . . .
C8 C 0.5964(2) 0.4704(3) 0.2323(3) 0.0353(9) Uani 1 1 d . . . . .
H8A H 0.6290 0.5106 0.2740 0.053 Uiso 1 1 calc R U . . .
H8B H 0.5614 0.5278 0.2155 0.053 Uiso 1 1 calc R U . . .
H8C H 0.6176 0.4418 0.1720 0.053 Uiso 1 1 calc R U . . .
C9 C 0.49898(19) 0.3315(3) 0.2491(3) 0.0323(8) Uani 1 1 d . . . . .
H9A H 0.4666 0.3879 0.2763 0.048 Uiso 1 1 calc R U . . .
H9B H 0.4878 0.2488 0.2691 0.048 Uiso 1 1 calc R U . . .
H9C H 0.4987 0.3370 0.1772 0.048 Uiso 1 1 calc R U . . .
C10 C 0.47970(16) 0.1924(3) 0.4474(3) 0.0219(7) Uani 1 1 d . . . . .
C11 C 0.43292(18) 0.1069(3) 0.4155(3) 0.0304(8) Uani 1 1 d . . . . .
H11 H 0.4473 0.0356 0.3832 0.036 Uiso 1 1 calc R U . . .
C12 C 0.36556(19) 0.1256(4) 0.4306(3) 0.0380(9) Uani 1 1 d . . . . .
H12 H 0.3348 0.0667 0.4090 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3435(2) 0.2304(3) 0.4771(3) 0.0365(9) Uani 1 1 d . . . . .
H13 H 0.2978 0.2429 0.4878 0.044 Uiso 1 1 calc R U . . .
C14 C 0.38887(19) 0.3161(3) 0.5077(3) 0.0342(8) Uani 1 1 d . . . . .
H14 H 0.3740 0.3880 0.5386 0.041 Uiso 1 1 calc R U . . .
C15 C 0.45619(18) 0.2978(3) 0.4934(3) 0.0281(8) Uani 1 1 d . . . . .
H15 H 0.4865 0.3573 0.5151 0.034 Uiso 1 1 calc R U . . .
C16 C 0.57749(17) 0.0422(3) 0.3449(2) 0.0221(7) Uani 1 1 d . . . . .
H16 H 0.5421 0.0511 0.2945 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6437(2) 0.0441(3) 0.2906(3) 0.0310(8) Uani 1 1 d . . . . .
H17A H 0.6798 0.0413 0.3393 0.037 Uiso 1 1 calc R U . . .
H17B H 0.6476 0.1207 0.2535 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6509(2) -0.0630(3) 0.2191(3) 0.0417(10) Uani 1 1 d . . . . .
H18A H 0.6184 -0.0545 0.1654 0.050 Uiso 1 1 calc R U . . .
H18B H 0.6953 -0.0614 0.1895 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6404(2) -0.1849(3) 0.2711(3) 0.0442(11) Uani 1 1 d . . . . .
H19A H 0.6427 -0.2513 0.2225 0.053 Uiso 1 1 calc R U . . .
H19B H 0.6755 -0.1976 0.3203 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5734(2) -0.1872(3) 0.3221(3) 0.0349(9) Uani 1 1 d . . . . .
H20A H 0.5678 -0.2652 0.3569 0.042 Uiso 1 1 calc R U . . .
H20B H 0.5381 -0.1804 0.2723 0.042 Uiso 1 1 calc R U . . .
C21 C 0.56735(19) -0.0822(3) 0.3963(3) 0.0261(8) Uani 1 1 d . . . . .
H21A H 0.6006 -0.0923 0.4487 0.031 Uiso 1 1 calc R U . . .
H21B H 0.5233 -0.0844 0.4273 0.031 Uiso 1 1 calc R U . . .
C22 C 0.68440(16) 0.4664(3) 0.5702(2) 0.0234(7) Uani 1 1 d . . . . .
C23 C 0.6456(2) 0.5569(3) 0.5287(3) 0.0407(10) Uani 1 1 d . . . . .
H23 H 0.6234 0.5420 0.4685 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6389(2) 0.6694(3) 0.5745(4) 0.0488(11) Uani 1 1 d . . . . .
H24 H 0.6130 0.7306 0.5446 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6699(2) 0.6922(3) 0.6635(3) 0.0473(11) Uani 1 1 d . . . . .
H25 H 0.6653 0.7687 0.6945 0.057 Uiso 1 1 calc R U . . .
C26 C 0.7076(2) 0.6021(4) 0.7067(3) 0.0501(12) Uani 1 1 d . . . . .
H26 H 0.7287 0.6169 0.7677 0.060 Uiso 1 1 calc R U . . .
C27 C 0.7145(2) 0.4897(3) 0.6608(3) 0.0408(10) Uani 1 1 d . . . . .
H27 H 0.7400 0.4284 0.6914 0.049 Uiso 1 1 calc R U . . .
C28 C 0.78413(16) 0.3035(3) 0.5065(3) 0.0231(7) Uani 1 1 d . . . . .
C29 C 0.81875(18) 0.3862(3) 0.4469(3) 0.0334(8) Uani 1 1 d . . . . .
H29 H 0.7956 0.4496 0.4150 0.040 Uiso 1 1 calc R U . . .
C30 C 0.8865(2) 0.3758(4) 0.4343(3) 0.0394(9) Uani 1 1 d . . . . .
H30 H 0.9092 0.4310 0.3931 0.047 Uiso 1 1 calc R U . . .
C31 C 0.92066(19) 0.2849(3) 0.4820(3) 0.0400(10) Uani 1 1 d . . . . .
H31 H 0.9669 0.2782 0.4738 0.048 Uiso 1 1 calc R U . . .
C32 C 0.88761(19) 0.2036(4) 0.5419(3) 0.0416(10) Uani 1 1 d . . . . .
H32 H 0.9113 0.1417 0.5749 0.050 Uiso 1 1 calc R U . . .
C33 C 0.81970(18) 0.2124(3) 0.5537(3) 0.0315(8) Uani 1 1 d . . . . .
H33 H 0.7974 0.1559 0.5942 0.038 Uiso 1 1 calc R U . . .


_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
Cr1 C4 1.850(4) . ?
Cr1 C2 1.854(4) . ?
Cr1 C3 1.884(4) . ?
Cr1 C1 1.886(4) . ?
Cr1 P2 2.3405(9) . ?
Cr1 P1 2.3874(10) . ?
P1 C10 1.834(3) . ?
P1 C6 1.850(3) . ?
P1 C16 1.861(3) . ?
P2 C22 1.830(3) . ?
P2 C28 1.833(3) . ?
P2 C5 1.841(3) . ?
O1 C1 1.149(4) . ?
O2 C2 1.150(4) . ?
O3 C3 1.145(4) . ?
O4 C4 1.153(4) . ?
C5 C6 1.516(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.343(5) . ?
C7 C8 1.506(5) . ?
C7 C9 1.506(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C15 1.392(5) . ?
C10 C11 1.396(5) . ?
C11 C12 1.387(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.381(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.374(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C17 1.520(5) . ?
C16 C21 1.542(4) . ?
C16 H16 0.9900 . ?
C17 C18 1.524(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.523(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.515(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.528(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.381(5) . ?
C22 C27 1.388(5) . ?
C23 C24 1.384(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.375(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.374(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 C33 1.383(5) . ?
C28 C29 1.398(5) . ?
C29 C30 1.380(5) . ?
C29 H29 0.9400 . ?
C30 C31 1.370(6) . ?
C30 H30 0.9400 . ?
C31 C32 1.374(6) . ?
C31 H31 0.9400 . ?
C32 C33 1.380(5) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?

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
C4 Cr1 C2 91.89(16) . . ?
C4 Cr1 C3 89.29(14) . . ?
C2 Cr1 C3 86.27(15) . . ?
C4 Cr1 C1 91.40(15) . . ?
C2 Cr1 C1 85.56(15) . . ?
C3 Cr1 C1 171.82(15) . . ?
C4 Cr1 P2 171.32(11) . . ?
C2 Cr1 P2 96.75(12) . . ?
C3 Cr1 P2 92.09(10) . . ?
C1 Cr1 P2 88.46(10) . . ?
C4 Cr1 P1 87.95(11) . . ?
C2 Cr1 P1 179.44(12) . . ?
C3 Cr1 P1 94.27(10) . . ?
C1 Cr1 P1 93.90(11) . . ?
P2 Cr1 P1 83.40(3) . . ?
C10 P1 C6 106.53(15) . . ?
C10 P1 C16 104.13(15) . . ?
C6 P1 C16 103.39(15) . . ?
C10 P1 Cr1 114.03(11) . . ?
C6 P1 Cr1 110.21(11) . . ?
C16 P1 Cr1 117.50(11) . . ?
C22 P2 C28 100.67(14) . . ?
C22 P2 C5 104.76(15) . . ?
C28 P2 C5 100.45(16) . . ?
C22 P2 Cr1 116.37(11) . . ?
C28 P2 Cr1 122.63(11) . . ?
C5 P2 Cr1 109.60(11) . . ?
O1 C1 Cr1 173.6(3) . . ?
O2 C2 Cr1 177.5(4) . . ?
O3 C3 Cr1 174.5(3) . . ?
O4 C4 Cr1 178.5(3) . . ?
C6 C5 P2 114.8(2) . . ?
C6 C5 H5A 108.6 . . ?
P2 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
P2 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 P1 127.3(3) . . ?
C5 C6 P1 110.9(2) . . ?
C6 C7 C8 122.8(3) . . ?
C6 C7 C9 125.5(3) . . ?
C8 C7 C9 111.7(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.6(3) . . ?
C15 C10 P1 118.8(3) . . ?
C11 C10 P1 123.6(3) . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C17 C16 C21 110.1(3) . . ?
C17 C16 P1 111.8(2) . . ?
C21 C16 P1 112.3(2) . . ?
C17 C16 H16 107.5 . . ?
C21 C16 H16 107.5 . . ?
P1 C16 H16 107.5 . . ?
C16 C17 C18 112.2(3) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 111.7(3) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 110.3(3) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 110.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C16 111.1(3) . . ?
C20 C21 H21A 109.4 . . ?
C16 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C16 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C27 118.2(3) . . ?
C23 C22 P2 123.4(3) . . ?
C27 C22 P2 118.3(3) . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.3(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C33 C28 C29 118.2(3) . . ?
C33 C28 P2 121.9(3) . . ?
C29 C28 P2 119.8(3) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?

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
C22 P2 C5 C6 -94.8(3) . . . . ?
C28 P2 C5 C6 161.1(2) . . . . ?
Cr1 P2 C5 C6 30.7(3) . . . . ?
P2 C5 C6 C7 148.0(3) . . . . ?
P2 C5 C6 P1 -37.7(3) . . . . ?
C10 P1 C6 C7 -33.9(4) . . . . ?
C16 P1 C6 C7 75.5(3) . . . . ?
Cr1 P1 C6 C7 -158.1(3) . . . . ?
C10 P1 C6 C5 152.1(2) . . . . ?
C16 P1 C6 C5 -98.5(2) . . . . ?
Cr1 P1 C6 C5 27.9(3) . . . . ?
C5 C6 C7 C8 -6.4(5) . . . . ?
P1 C6 C7 C8 -179.8(3) . . . . ?
C5 C6 C7 C9 172.1(3) . . . . ?
P1 C6 C7 C9 -1.3(5) . . . . ?
C6 P1 C10 C15 -58.6(3) . . . . ?
C16 P1 C10 C15 -167.5(3) . . . . ?
Cr1 P1 C10 C15 63.2(3) . . . . ?
C6 P1 C10 C11 122.0(3) . . . . ?
C16 P1 C10 C11 13.1(3) . . . . ?
Cr1 P1 C10 C11 -116.2(3) . . . . ?
C15 C10 C11 C12 -1.0(5) . . . . ?
P1 C10 C11 C12 178.4(3) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C14 C15 C10 0.3(6) . . . . ?
C11 C10 C15 C14 0.6(5) . . . . ?
P1 C10 C15 C14 -178.8(3) . . . . ?
C10 P1 C16 C17 156.2(2) . . . . ?
C6 P1 C16 C17 45.0(3) . . . . ?
Cr1 P1 C16 C17 -76.6(2) . . . . ?
C10 P1 C16 C21 -79.4(3) . . . . ?
C6 P1 C16 C21 169.4(3) . . . . ?
Cr1 P1 C16 C21 47.8(3) . . . . ?
C21 C16 C17 C18 53.9(4) . . . . ?
P1 C16 C17 C18 179.4(3) . . . . ?
C16 C17 C18 C19 -54.9(5) . . . . ?
C17 C18 C19 C20 56.0(5) . . . . ?
C18 C19 C20 C21 -57.5(5) . . . . ?
C19 C20 C21 C16 57.8(4) . . . . ?
C17 C16 C21 C20 -55.3(4) . . . . ?
P1 C16 C21 C20 179.4(3) . . . . ?
C28 P2 C22 C23 125.6(3) . . . . ?
C5 P2 C22 C23 21.7(3) . . . . ?
Cr1 P2 C22 C23 -99.5(3) . . . . ?
C28 P2 C22 C27 -58.7(3) . . . . ?
C5 P2 C22 C27 -162.6(3) . . . . ?
Cr1 P2 C22 C27 76.2(3) . . . . ?
C27 C22 C23 C24 2.3(6) . . . . ?
P2 C22 C23 C24 178.0(3) . . . . ?
C22 C23 C24 C25 -1.3(7) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C25 C26 C27 C22 0.8(7) . . . . ?
C23 C22 C27 C26 -2.0(6) . . . . ?
P2 C22 C27 C26 -178.0(3) . . . . ?
C22 P2 C28 C33 120.9(3) . . . . ?
C5 P2 C28 C33 -131.7(3) . . . . ?
Cr1 P2 C28 C33 -10.2(3) . . . . ?
C22 P2 C28 C29 -61.7(3) . . . . ?
C5 P2 C28 C29 45.7(3) . . . . ?
Cr1 P2 C28 C29 167.2(2) . . . . ?
C33 C28 C29 C30 1.0(5) . . . . ?
P2 C28 C29 C30 -176.4(3) . . . . ?
C28 C29 C30 C31 -1.2(6) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C30 C31 C32 C33 0.5(6) . . . . ?
C31 C32 C33 C28 -0.6(6) . . . . ?
C29 C28 C33 C32 -0.1(5) . . . . ?
P2 C28 C33 C32 177.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 O4 0.99 2.50 3.474(4) 167.2 2_654
C16 H16 O4 0.99 2.50 3.474(4) 167.2 2_654

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.043

_shelxl_version_number           2013-4



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

data_cu_d8v23434_0m
_database_code_depnum_ccdc_archive 'CCDC 2333951'
loop_
_audit_author_name
_audit_author_address
'Zhao Xing'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2025-02-27 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2025-02-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C33 H28 Cr O4 P2'
_chemical_formula_sum            'C33 H28 Cr O4 P2'
_chemical_formula_weight         602.49
_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'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6589(3)
_cell_length_b                   9.9032(2)
_cell_length_c                   14.3096(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.8800(10)
_cell_angle_gamma                90
_cell_volume                     1522.20(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.98
_cell_measurement_theta_min      3.35
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    4.370
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1481 before and 0.0982 after correction.
The Ratio of minimum to maximum transmission is 0.4261.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15680
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.297
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.699
_reflns_Friedel_fraction_max     0.695
_reflns_number_gt                4399
_reflns_number_total             4945
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.058(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.039
_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)+(0.0437P)²+0.5172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1293
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.942(11)
 0.058(11)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C25) = Uanis(C24)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C27(H27), C23(H23), C24(H24), C26(H26), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33)
4.c Fitted hexagon refined as free rotating group:
 C15(C10,C11,C12,C13,C14), C27(C22,C23,C24,C25,C26)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.77156(8) 0.67372(11) 0.75834(6) 0.0510(2) Uani 1 1 d . . . . .
P1 P 0.63408(12) 0.50376(15) 0.76661(9) 0.0491(3) Uani 1 1 d . . . . .
P2 P 0.83625(12) 0.50546(16) 0.67541(9) 0.0505(3) Uani 1 1 d . . . . .
O1 O 0.9795(5) 0.5981(7) 0.9584(3) 0.1003(19) Uani 1 1 d . . . . .
O2 O 0.9389(6) 0.8893(7) 0.7318(5) 0.108(2) Uani 1 1 d . . . . .
O3 O 0.5681(5) 0.7740(6) 0.5642(4) 0.0865(15) Uani 1 1 d . . . . .
O4 O 0.6807(6) 0.8693(6) 0.8756(4) 0.0944(17) Uani 1 1 d . . . . .
C1 C 0.7149(6) 0.3746(6) 0.6301(4) 0.0593(14) Uani 1 1 d . . . . .
H1A H 0.652073 0.402833 0.565634 0.071 Uiso 1 1 calc R U . . .
H1B H 0.751878 0.291659 0.618689 0.071 Uiso 1 1 calc R U . . .
C2 C 0.6524(5) 0.3463(6) 0.7041(4) 0.0534(12) Uani 1 1 d . . . . .
C3 C 0.6093(6) 0.2244(7) 0.7133(5) 0.0660(16) Uani 1 1 d . . . . .
C4 C 0.5312(7) 0.1929(8) 0.7747(6) 0.083(2) Uani 1 1 d . . . . .
H4A H 0.581025 0.145032 0.835221 0.124 Uiso 1 1 calc R U . . .
H4B H 0.461312 0.138081 0.734820 0.124 Uiso 1 1 calc R U . . .
H4C H 0.501892 0.275596 0.792584 0.124 Uiso 1 1 calc R U . . .
C5 C 0.6282(9) 0.1025(8) 0.6583(7) 0.090(2) Uani 1 1 d . . . . .
H5A H 0.562488 0.097685 0.592095 0.135 Uiso 1 1 calc R U . . .
H5B H 0.627296 0.022476 0.695849 0.135 Uiso 1 1 calc R U . . .
H5C H 0.706851 0.109469 0.651688 0.135 Uiso 1 1 calc R U . . .
C6 C 0.8987(6) 0.6241(7) 0.8830(5) 0.0658(16) Uani 1 1 d . . . . .
C7 C 0.8756(7) 0.8047(7) 0.7422(5) 0.0696(17) Uani 1 1 d . . . . .
C8 C 0.6461(6) 0.7318(6) 0.6377(4) 0.0586(14) Uani 1 1 d . . . . .
C9 C 0.7161(6) 0.7941(7) 0.8320(5) 0.0651(16) Uani 1 1 d . . . . .
C15 C 0.7537(4) 0.3787(6) 0.9519(4) 0.090(2) Uani 1 1 d G . . . .
H15 H 0.809375 0.350060 0.923793 0.108 Uiso 1 1 calc R U . . .
C10 C 0.6509(4) 0.4561(6) 0.8946(3) 0.0644(16) Uani 1 1 d G . . . .
C11 C 0.5678(4) 0.4989(7) 0.9365(4) 0.092(2) Uani 1 1 d G . . . .
H11 H 0.498967 0.550643 0.898218 0.111 Uiso 1 1 calc R U . . .
C12 C 0.5874(6) 0.4642(9) 1.0357(4) 0.141(5) Uani 1 1 d G . . . .
H12 H 0.531753 0.492822 1.063776 0.170 Uiso 1 1 calc R U . . .
C13 C 0.6902(7) 0.3868(8) 1.0930(3) 0.154(6) Uani 1 1 d G . . . .
H13 H 0.703349 0.363619 1.159345 0.184 Uiso 1 1 calc R U . . .
C14 C 0.7734(6) 0.3440(7) 1.0510(4) 0.136(5) Uani 1 1 d G . . . .
H14 H 0.842161 0.292237 1.089355 0.163 Uiso 1 1 calc R U . . .
C16 C 0.4690(5) 0.5477(6) 0.6984(4) 0.0526(12) Uani 1 1 d . . . . .
C17 C 0.4236(6) 0.6694(9) 0.7185(5) 0.0785(19) Uani 1 1 d . . . . .
H17 H 0.475209 0.724928 0.770137 0.094 Uiso 1 1 calc R U . . .
C18 C 0.3032(7) 0.7083(8) 0.6628(6) 0.087(2) Uani 1 1 d . . . . .
H18 H 0.274017 0.788715 0.678957 0.104 Uiso 1 1 calc R U . . .
C19 C 0.2256(7) 0.6322(8) 0.5847(6) 0.0766(19) Uani 1 1 d . . . . .
H19 H 0.144018 0.659531 0.548044 0.092 Uiso 1 1 calc R U . . .
C20 C 0.2701(6) 0.5145(8) 0.5612(5) 0.0703(15) Uani 1 1 d . . . . .
H20 H 0.218804 0.462766 0.506736 0.084 Uiso 1 1 calc R U . . .
C21 C 0.3915(6) 0.4710(7) 0.6177(5) 0.0631(15) Uani 1 1 d . . . . .
H21 H 0.420161 0.390491 0.601128 0.076 Uiso 1 1 calc R U . . .
C27 C 1.0903(4) 0.4857(5) 0.7731(4) 0.090(2) Uani 1 1 d G . . . .
H27 H 1.089646 0.571176 0.746091 0.108 Uiso 1 1 calc R U . . .
C22 C 0.9790(3) 0.4171(5) 0.7523(3) 0.0614(15) Uani 1 1 d G . . . .
C23 C 0.9799(4) 0.2893(5) 0.7928(4) 0.082(2) Uani 1 1 d G . . . .
H23 H 0.905422 0.243470 0.778822 0.098 Uiso 1 1 calc R U . . .
C24 C 1.0921(6) 0.2301(5) 0.8540(4) 0.112(2) Uani 1 1 d G . . . .
H24 H 1.092662 0.144554 0.881079 0.135 Uiso 1 1 calc R U . . .
C25 C 1.2033(4) 0.2986(7) 0.8749(4) 0.112(2) Uani 1 1 d G . . . .
C26 C 1.2024(3) 0.4264(6) 0.8344(4) 0.112(2) Uani 1 1 d G . . . .
H26 H 1.276890 0.472258 0.848350 0.135 Uiso 1 1 calc R U . . .
H25 H 1.306(9) 0.277(11) 0.923(7) 0.135 Uiso 1 1 d . U . . .
C28 C 0.8621(5) 0.5343(6) 0.5582(4) 0.0520(12) Uani 1 1 d . . . . .
C29 C 0.9241(6) 0.4382(7) 0.5252(4) 0.0610(14) Uani 1 1 d . . . . .
H29 H 0.957436 0.362358 0.564857 0.073 Uiso 1 1 calc R U . . .
C30 C 0.9367(6) 0.4544(8) 0.4332(5) 0.0669(16) Uani 1 1 d . . . . .
H30 H 0.976593 0.388115 0.410831 0.080 Uiso 1 1 calc R U . . .
C31 C 0.8905(6) 0.5678(8) 0.3749(5) 0.0708(18) Uani 1 1 d . . . . .
H31 H 0.900033 0.579213 0.313751 0.085 Uiso 1 1 calc R U . . .
C32 C 0.8310(7) 0.6626(9) 0.4080(5) 0.0774(18) Uani 1 1 d . . . . .
H32 H 0.798053 0.738315 0.368075 0.093 Uiso 1 1 calc R U . . .
C33 C 0.8180(6) 0.6493(8) 0.5001(4) 0.0701(17) Uani 1 1 d . . . . .
H33 H 0.779931 0.717267 0.522631 0.084 Uiso 1 1 calc R U . . .


_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
Cr1 P1 2.3588(17) . ?
Cr1 P2 2.3345(17) . ?
Cr1 C6 1.888(7) . ?
Cr1 C7 1.851(7) . ?
Cr1 C8 1.867(6) . ?
Cr1 C9 1.866(7) . ?
P1 C2 1.851(6) . ?
P1 C10 1.826(3) . ?
P1 C16 1.840(6) . ?
P2 C1 1.841(6) . ?
P2 C22 1.822(4) . ?
P2 C28 1.838(5) . ?
O1 C6 1.152(8) . ?
O2 C7 1.164(8) . ?
O3 C8 1.168(8) . ?
O4 C9 1.146(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.527(7) . ?
C2 C3 1.333(9) . ?
C3 C4 1.523(8) . ?
C3 C5 1.504(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C10 1.3900 . ?
C15 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C16 C17 1.391(9) . ?
C16 C21 1.384(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.397(9) . ?
C21 H21 0.9300 . ?
C27 H27 0.9300 . ?
C27 C22 1.3900 . ?
C27 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 1.14(10) . ?
C26 H26 0.9300 . ?
C28 C29 1.384(8) . ?
C28 C33 1.386(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.378(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(8) . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cr1 P1 82.90(6) . . ?
C6 Cr1 P1 93.8(2) . . ?
C6 Cr1 P2 90.2(2) . . ?
C7 Cr1 P1 176.0(2) . . ?
C7 Cr1 P2 94.6(2) . . ?
C7 Cr1 C6 89.3(3) . . ?
C7 Cr1 C8 89.1(3) . . ?
C7 Cr1 C9 90.6(3) . . ?
C8 Cr1 P1 87.9(2) . . ?
C8 Cr1 P2 92.41(18) . . ?
C8 Cr1 C6 177.0(3) . . ?
C9 Cr1 P1 92.1(2) . . ?
C9 Cr1 P2 174.2(2) . . ?
C9 Cr1 C6 87.1(3) . . ?
C9 Cr1 C8 90.3(3) . . ?
C2 P1 Cr1 111.64(18) . . ?
C10 P1 Cr1 115.12(19) . . ?
C10 P1 C2 106.2(3) . . ?
C10 P1 C16 106.0(2) . . ?
C16 P1 Cr1 113.3(2) . . ?
C16 P1 C2 103.7(3) . . ?
C1 P2 Cr1 109.01(18) . . ?
C22 P2 Cr1 115.80(16) . . ?
C22 P2 C1 105.7(3) . . ?
C22 P2 C28 101.0(2) . . ?
C28 P2 Cr1 123.6(2) . . ?
C28 P2 C1 99.5(2) . . ?
P2 C1 H1A 108.9 . . ?
P2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 P2 113.2(4) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 P1 110.9(4) . . ?
C3 C2 P1 126.6(4) . . ?
C3 C2 C1 122.3(5) . . ?
C2 C3 C4 125.1(6) . . ?
C2 C3 C5 122.5(6) . . ?
C5 C3 C4 112.3(6) . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O1 C6 Cr1 177.0(7) . . ?
O2 C7 Cr1 178.5(7) . . ?
O3 C8 Cr1 176.9(6) . . ?
O4 C9 Cr1 178.8(6) . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C10 P1 117.7(3) . . ?
C15 C10 C11 120.0 . . ?
C11 C10 P1 122.2(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C17 C16 P1 119.9(4) . . ?
C21 C16 P1 121.5(4) . . ?
C21 C16 C17 118.1(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(6) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(7) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(7) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(6) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 120.0(6) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C22 P2 116.9(3) . . ?
C23 C22 P2 123.1(3) . . ?
C23 C22 C27 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 135(5) . . ?
C26 C25 H25 105(6) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C29 C28 P2 119.8(4) . . ?
C29 C28 C33 118.8(5) . . ?
C33 C28 P2 121.4(4) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(6) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(7) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 119.7(7) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 P1 C2 C1 -20.4(5) . . . . ?
Cr1 P1 C2 C3 164.9(5) . . . . ?
Cr1 P1 C10 C15 -73.9(4) . . . . ?
Cr1 P1 C10 C11 103.6(4) . . . . ?
Cr1 P1 C16 C17 -52.5(6) . . . . ?
Cr1 P1 C16 C21 119.0(5) . . . . ?
Cr1 P2 C1 C2 -37.9(5) . . . . ?
Cr1 P2 C22 C27 -75.9(3) . . . . ?
Cr1 P2 C22 C23 101.7(3) . . . . ?
Cr1 P2 C28 C29 166.8(4) . . . . ?
Cr1 P2 C28 C33 -14.8(6) . . . . ?
P1 C2 C3 C4 2.7(10) . . . . ?
P1 C2 C3 C5 179.4(6) . . . . ?
P1 C10 C11 C12 -177.5(5) . . . . ?
P1 C16 C17 C18 174.9(6) . . . . ?
P1 C16 C21 C20 -173.6(5) . . . . ?
P2 C1 C2 P1 36.9(5) . . . . ?
P2 C1 C2 C3 -148.1(5) . . . . ?
P2 C22 C23 C24 -177.5(3) . . . . ?
P2 C28 C29 C30 175.5(5) . . . . ?
P2 C28 C33 C32 -175.0(6) . . . . ?
C1 P2 C22 C27 163.3(3) . . . . ?
C1 P2 C22 C23 -19.1(3) . . . . ?
C1 P2 C28 C29 -72.7(5) . . . . ?
C1 P2 C28 C33 105.6(6) . . . . ?
C1 C2 C3 C4 -171.4(7) . . . . ?
C1 C2 C3 C5 5.2(10) . . . . ?
C2 P1 C10 C15 50.1(4) . . . . ?
C2 P1 C10 C11 -132.4(4) . . . . ?
C2 P1 C16 C17 -173.7(5) . . . . ?
C2 P1 C16 C21 -2.2(6) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C10 P1 C2 C1 -146.6(4) . . . . ?
C10 P1 C2 C3 38.7(6) . . . . ?
C10 P1 C16 C17 74.7(6) . . . . ?
C10 P1 C16 C21 -113.9(5) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C14 C15 C10 P1 177.6(4) . . . . ?
C14 C15 C10 C11 0.0 . . . . ?
C16 P1 C2 C1 101.9(4) . . . . ?
C16 P1 C2 C3 -72.8(6) . . . . ?
C16 P1 C10 C15 160.0(4) . . . . ?
C16 P1 C10 C11 -22.5(4) . . . . ?
C16 C17 C18 C19 -2.0(13) . . . . ?
C17 C16 C21 C20 -2.0(9) . . . . ?
C17 C18 C19 C20 -0.6(13) . . . . ?
C18 C19 C20 C21 1.8(11) . . . . ?
C19 C20 C21 C16 -0.5(10) . . . . ?
C21 C16 C17 C18 3.2(11) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C22 P2 C1 C2 87.2(5) . . . . ?
C22 P2 C28 C29 35.5(5) . . . . ?
C22 P2 C28 C33 -146.2(5) . . . . ?
C22 C27 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C26 C27 C22 P2 177.7(3) . . . . ?
C26 C27 C22 C23 0.0 . . . . ?
C28 P2 C1 C2 -168.5(4) . . . . ?
C28 P2 C22 C27 60.1(3) . . . . ?
C28 P2 C22 C23 -122.3(3) . . . . ?
C28 C29 C30 C31 1.7(10) . . . . ?
C29 C28 C33 C32 3.3(10) . . . . ?
C29 C30 C31 C32 -0.9(10) . . . . ?
C30 C31 C32 C33 1.4(11) . . . . ?
C31 C32 C33 C28 -2.7(12) . . . . ?
C33 C28 C29 C30 -2.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.942(11)
2 0.058(11)

