# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_dd19192_0m
_database_code_depnum_ccdc_archive 'CCDC 2019096'
loop_
_audit_author_name
_audit_author_address
'Zhichao Wang'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2020-07-26 deposited with the CCDC.	2021-06-04 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 H35 Cl3 Cr N O P2'
_chemical_formula_weight         681.91

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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1058(6)
_cell_length_b                   12.1316(5)
_cell_length_c                   17.2976(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.5540(10)
_cell_angle_gamma                90
_cell_volume                     3322.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      5.088
_cell_measurement_theta_max      54.832

_exptl_crystal_description       prismatic
_exptl_crystal_colour            balck
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.709
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(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            32749
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.395
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6510
_reflns_number_gt                5122
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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)+(0.0296P)²+3.2500P] 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_number_reflns         6510
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.20372(2) 0.74294(3) 0.27552(2) 0.02341(11) Uani 1 1 d . . . . .
Cl1 Cl 0.20690(4) 0.90612(6) 0.20655(4) 0.03803(18) Uani 1 1 d . . . . .
Cl2 Cl 0.31257(4) 0.66310(6) 0.22842(4) 0.03631(18) Uani 1 1 d . . . . .
Cl3 Cl 0.09539(4) 0.65420(6) 0.19179(4) 0.03255(16) Uani 1 1 d . . . . .
P1 P 0.30918(4) 0.80254(6) 0.38971(4) 0.02499(16) Uani 1 1 d . . . . .
P2 P 0.19990(4) 0.58365(6) 0.36616(4) 0.02225(15) Uani 1 1 d . . . . .
O1 O 0.46310(13) 0.83851(18) 0.51384(12) 0.0465(6) Uani 1 1 d . . . . .
N1 N 0.11489(13) 0.81777(18) 0.32910(13) 0.0277(5) Uani 1 1 d . . . . .
C1 C 0.33080(16) 0.6863(2) 0.45535(15) 0.0275(6) Uani 1 1 d . . . . .
H1 H 0.3742 0.6954 0.5001 0.033 Uiso 1 1 calc R U . . .
C2 C 0.29185(14) 0.5889(2) 0.44727(14) 0.0223(5) Uani 1 1 d . . . . .
C3 C 0.32437(16) 0.4925(2) 0.50320(16) 0.0277(6) Uani 1 1 d . . . . .
C4 C 0.3873(2) 0.4256(3) 0.4659(2) 0.0481(8) Uani 1 1 d . . . . .
H4A H 0.3571 0.3867 0.4195 0.072 Uiso 1 1 calc R U . . .
H4B H 0.4158 0.3719 0.5041 0.072 Uiso 1 1 calc R U . . .
H4C H 0.4292 0.4753 0.4503 0.072 Uiso 1 1 calc R U . . .
C5 C 0.37095(18) 0.5362(2) 0.58322(16) 0.0359(7) Uani 1 1 d . . . . .
H5A H 0.4218 0.5762 0.5758 0.054 Uiso 1 1 calc R U . . .
H5B H 0.3870 0.4742 0.6191 0.054 Uiso 1 1 calc R U . . .
H5C H 0.3337 0.5860 0.6056 0.054 Uiso 1 1 calc R U . . .
C6 C 0.25376(18) 0.4167(2) 0.52010(18) 0.0389(7) Uani 1 1 d . . . . .
H6A H 0.2162 0.4582 0.5480 0.058 Uiso 1 1 calc R U . . .
H6B H 0.2785 0.3547 0.5527 0.058 Uiso 1 1 calc R U . . .
H6C H 0.2215 0.3888 0.4704 0.058 Uiso 1 1 calc R U . . .
C7 C 0.41328(16) 0.8498(2) 0.37722(16) 0.0296(6) Uani 1 1 d . . . . .
C8 C 0.42638(18) 0.8787(3) 0.30259(17) 0.0381(7) Uani 1 1 d . . . . .
H8 H 0.3813 0.8721 0.2590 0.046 Uiso 1 1 calc R U . . .
C9 C 0.50427(19) 0.9171(3) 0.29091(19) 0.0486(9) Uani 1 1 d . . . . .
H9 H 0.5123 0.9372 0.2397 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5696(2) 0.9258(3) 0.3537(2) 0.0492(9) Uani 1 1 d . . . . .
H10 H 0.6230 0.9518 0.3456 0.059 Uiso 1 1 calc R U . . .
C11 C 0.55887(18) 0.8973(3) 0.42864(19) 0.0418(8) Uani 1 1 d . . . . .
H11 H 0.6049 0.9024 0.4715 0.050 Uiso 1 1 calc R U . . .
C12 C 0.48087(17) 0.8613(2) 0.44085(17) 0.0335(6) Uani 1 1 d . . . . .
C13 C 0.5297(2) 0.8451(3) 0.58148(19) 0.0514(9) Uani 1 1 d . . . . .
H13A H 0.5762 0.7964 0.5740 0.077 Uiso 1 1 calc R U . . .
H13B H 0.5082 0.8221 0.6284 0.077 Uiso 1 1 calc R U . . .
H13C H 0.5503 0.9211 0.5881 0.077 Uiso 1 1 calc R U . . .
C14 C 0.27121(16) 0.9127(2) 0.44607(15) 0.0266(6) Uani 1 1 d . . . . .
C15 C 0.25738(18) 1.0150(2) 0.40977(16) 0.0334(6) Uani 1 1 d . . . . .
H15 H 0.2706 1.0258 0.3590 0.040 Uiso 1 1 calc R U . . .
C16 C 0.22449(19) 1.1010(3) 0.44718(18) 0.0398(7) Uani 1 1 d . . . . .
H16 H 0.2156 1.1709 0.4223 0.048 Uiso 1 1 calc R U . . .
C17 C 0.20438(18) 1.0853(3) 0.52131(18) 0.0399(7) Uani 1 1 d . . . . .
H17 H 0.1818 1.1443 0.5470 0.048 Uiso 1 1 calc R U . . .
C18 C 0.21727(18) 0.9842(3) 0.55706(17) 0.0372(7) Uani 1 1 d . . . . .
H18 H 0.2031 0.9733 0.6074 0.045 Uiso 1 1 calc R U . . .
C19 C 0.25094(17) 0.8979(2) 0.52011(16) 0.0317(6) Uani 1 1 d . . . . .
H19 H 0.2602 0.8284 0.5455 0.038 Uiso 1 1 calc R U . . .
C20 C 0.19401(17) 0.4468(2) 0.32103(15) 0.0303(6) Uani 1 1 d . . . . .
C21 C 0.2607(2) 0.4134(3) 0.28473(18) 0.0427(8) Uani 1 1 d . . . . .
H21 H 0.3064 0.4623 0.2830 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2607(2) 0.3094(3) 0.2512(2) 0.0541(9) Uani 1 1 d . . . . .
H22 H 0.3071 0.2869 0.2280 0.065 Uiso 1 1 calc R U . . .
C23 C 0.1937(2) 0.2386(3) 0.2512(2) 0.0541(9) Uani 1 1 d . . . . .
H23 H 0.1939 0.1674 0.2285 0.065 Uiso 1 1 calc R U . . .
C24 C 0.1262(2) 0.2722(3) 0.2846(2) 0.0486(8) Uani 1 1 d . . . . .
H24 H 0.0792 0.2245 0.2833 0.058 Uiso 1 1 calc R U . . .
C25 C 0.12637(18) 0.3749(2) 0.32008(17) 0.0362(7) Uani 1 1 d . . . . .
H25 H 0.0801 0.3962 0.3438 0.043 Uiso 1 1 calc R U . . .
C26 C 0.10956(15) 0.5980(2) 0.41510(14) 0.0236(5) Uani 1 1 d . . . . .
C27 C 0.02773(16) 0.5860(2) 0.37196(16) 0.0305(6) Uani 1 1 d . . . . .
H27 H 0.0194 0.5631 0.3186 0.037 Uiso 1 1 calc R U . . .
C28 C -0.04102(16) 0.6076(3) 0.40711(17) 0.0355(7) Uani 1 1 d . . . . .
H28 H -0.0965 0.5965 0.3783 0.043 Uiso 1 1 calc R U . . .
C29 C -0.02989(17) 0.6449(2) 0.48355(17) 0.0335(7) Uani 1 1 d . . . . .
H29 H -0.0776 0.6608 0.5068 0.040 Uiso 1 1 calc R U . . .
C30 C 0.05046(17) 0.6591(2) 0.52624(16) 0.0318(6) Uani 1 1 d . . . . .
H30 H 0.0582 0.6850 0.5789 0.038 Uiso 1 1 calc R U . . .
C31 C 0.11989(16) 0.6356(2) 0.49226(15) 0.0253(6) Uani 1 1 d . . . . .
H31 H 0.1752 0.6453 0.5219 0.030 Uiso 1 1 calc R U . . .
C32 C 0.06852(18) 0.8625(2) 0.35971(17) 0.0324(6) Uani 1 1 d . . . . .
C33 C 0.0101(2) 0.9194(3) 0.4007(2) 0.0547(9) Uani 1 1 d . . . . .
H33A H -0.0478 0.8970 0.3786 0.082 Uiso 1 1 calc R U . . .
H33B H 0.0158 0.9992 0.3946 0.082 Uiso 1 1 calc R U . . .
H33C H 0.0229 0.9004 0.4567 0.082 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 N1 2.053(2) . ?
Cr1 Cl2 2.2800(8) . ?
Cr1 Cl1 2.3167(8) . ?
Cr1 Cl3 2.3184(7) . ?
Cr1 P1 2.4658(7) . ?
Cr1 P2 2.4964(8) . ?
P1 C1 1.804(3) . ?
P1 C7 1.822(3) . ?
P1 C14 1.825(3) . ?
P2 C26 1.821(2) . ?
P2 C20 1.830(3) . ?
P2 C2 1.845(2) . ?
O1 C12 1.373(3) . ?
O1 C13 1.438(3) . ?
N1 C32 1.131(3) . ?
C1 C2 1.333(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.547(4) . ?
C3 C4 1.530(4) . ?
C3 C6 1.531(4) . ?
C3 C5 1.543(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.391(4) . ?
C7 C12 1.406(4) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.389(4) . ?
C14 C19 1.390(4) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.393(4) . ?
C20 C21 1.400(4) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.391(3) . ?
C26 C27 1.398(3) . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.452(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
N1 Cr1 Cl2 173.76(6) . . ?
N1 Cr1 Cl1 86.42(7) . . ?
Cl2 Cr1 Cl1 95.05(3) . . ?
N1 Cr1 Cl3 88.88(6) . . ?
Cl2 Cr1 Cl3 96.86(3) . . ?
Cl1 Cr1 Cl3 99.22(3) . . ?
N1 Cr1 P1 86.76(6) . . ?
Cl2 Cr1 P1 87.07(3) . . ?
Cl1 Cr1 P1 94.88(3) . . ?
Cl3 Cr1 P1 164.95(3) . . ?
N1 Cr1 P2 87.67(6) . . ?
Cl2 Cr1 P2 90.26(3) . . ?
Cl1 Cr1 P2 172.02(3) . . ?
Cl3 Cr1 P2 86.02(3) . . ?
P1 Cr1 P2 79.42(2) . . ?
C1 P1 C7 104.18(12) . . ?
C1 P1 C14 106.34(12) . . ?
C7 P1 C14 103.80(12) . . ?
C1 P1 Cr1 107.47(9) . . ?
C7 P1 Cr1 120.74(9) . . ?
C14 P1 Cr1 113.19(8) . . ?
C26 P2 C20 107.55(12) . . ?
C26 P2 C2 103.98(11) . . ?
C20 P2 C2 109.12(12) . . ?
C26 P2 Cr1 109.38(8) . . ?
C20 P2 Cr1 116.09(9) . . ?
C2 P2 Cr1 110.01(8) . . ?
C12 O1 C13 119.1(2) . . ?
C32 N1 Cr1 176.9(2) . . ?
C2 C1 P1 126.4(2) . . ?
C2 C1 H1 116.8 . . ?
P1 C1 H1 116.8 . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 P2 114.0(2) . . ?
C3 C2 P2 125.60(18) . . ?
C4 C3 C6 109.5(2) . . ?
C4 C3 C5 108.0(2) . . ?
C6 C3 C5 106.9(2) . . ?
C4 C3 C2 108.2(2) . . ?
C6 C3 C2 113.3(2) . . ?
C5 C3 C2 110.8(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.3(2) . . ?
C8 C7 P1 119.3(2) . . ?
C12 C7 P1 122.4(2) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
O1 C12 C11 123.5(3) . . ?
O1 C12 C7 116.0(2) . . ?
C11 C12 C7 120.5(3) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.1(3) . . ?
C15 C14 P1 117.0(2) . . ?
C19 C14 P1 123.8(2) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C25 C20 C21 118.4(3) . . ?
C25 C20 P2 123.5(2) . . ?
C21 C20 P2 118.0(2) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C31 C26 C27 118.8(2) . . ?
C31 C26 P2 120.80(18) . . ?
C27 C26 P2 119.83(19) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.7(2) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
N1 C32 C33 178.7(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 P1 C1 C2 -134.5(2) . . . . ?
C14 P1 C1 C2 116.2(2) . . . . ?
Cr1 P1 C1 C2 -5.3(3) . . . . ?
P1 C1 C2 C3 172.82(18) . . . . ?
P1 C1 C2 P2 -7.2(3) . . . . ?
C26 P2 C2 C1 -101.0(2) . . . . ?
C20 P2 C2 C1 144.5(2) . . . . ?
Cr1 P2 C2 C1 16.0(2) . . . . ?
C26 P2 C2 C3 78.9(2) . . . . ?
C20 P2 C2 C3 -35.6(2) . . . . ?
Cr1 P2 C2 C3 -164.02(18) . . . . ?
C1 C2 C3 C4 -91.5(3) . . . . ?
P2 C2 C3 C4 88.6(3) . . . . ?
C1 C2 C3 C6 146.9(3) . . . . ?
P2 C2 C3 C6 -33.0(3) . . . . ?
C1 C2 C3 C5 26.8(3) . . . . ?
P2 C2 C3 C5 -153.18(19) . . . . ?
C1 P1 C7 C8 136.9(2) . . . . ?
C14 P1 C7 C8 -112.0(2) . . . . ?
Cr1 P1 C7 C8 16.2(3) . . . . ?
C1 P1 C7 C12 -45.0(3) . . . . ?
C14 P1 C7 C12 66.1(3) . . . . ?
Cr1 P1 C7 C12 -165.7(2) . . . . ?
C12 C7 C8 C9 0.5(5) . . . . ?
P1 C7 C8 C9 178.8(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C13 O1 C12 C11 -4.2(4) . . . . ?
C13 O1 C12 C7 178.0(3) . . . . ?
C10 C11 C12 O1 -175.4(3) . . . . ?
C10 C11 C12 C7 2.2(5) . . . . ?
C8 C7 C12 O1 175.9(3) . . . . ?
P1 C7 C12 O1 -2.3(4) . . . . ?
C8 C7 C12 C11 -1.9(4) . . . . ?
P1 C7 C12 C11 179.9(2) . . . . ?
C1 P1 C14 C15 174.4(2) . . . . ?
C7 P1 C14 C15 64.8(2) . . . . ?
Cr1 P1 C14 C15 -67.8(2) . . . . ?
C1 P1 C14 C19 -9.6(3) . . . . ?
C7 P1 C14 C19 -119.2(2) . . . . ?
Cr1 P1 C14 C19 108.1(2) . . . . ?
C19 C14 C15 C16 0.5(4) . . . . ?
P1 C14 C15 C16 176.7(2) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C14 -0.6(4) . . . . ?
C15 C14 C19 C18 0.1(4) . . . . ?
P1 C14 C19 C18 -175.8(2) . . . . ?
C26 P2 C20 C25 5.5(3) . . . . ?
C2 P2 C20 C25 117.7(2) . . . . ?
Cr1 P2 C20 C25 -117.3(2) . . . . ?
C26 P2 C20 C21 -175.3(2) . . . . ?
C2 P2 C20 C21 -63.1(3) . . . . ?
Cr1 P2 C20 C21 61.9(2) . . . . ?
C25 C20 C21 C22 -2.3(5) . . . . ?
P2 C20 C21 C22 178.4(3) . . . . ?
C20 C21 C22 C23 1.8(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 -1.9(5) . . . . ?
C23 C24 C25 C20 1.4(5) . . . . ?
C21 C20 C25 C24 0.7(4) . . . . ?
P2 C20 C25 C24 179.9(2) . . . . ?
C20 P2 C26 C31 131.3(2) . . . . ?
C2 P2 C26 C31 15.7(2) . . . . ?
Cr1 P2 C26 C31 -101.8(2) . . . . ?
C20 P2 C26 C27 -57.7(2) . . . . ?
C2 P2 C26 C27 -173.3(2) . . . . ?
Cr1 P2 C26 C27 69.2(2) . . . . ?
C31 C26 C27 C28 -2.4(4) . . . . ?
P2 C26 C27 C28 -173.6(2) . . . . ?
C26 C27 C28 C29 2.5(4) . . . . ?
C27 C28 C29 C30 -1.2(4) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C26 0.2(4) . . . . ?
C27 C26 C31 C30 1.1(4) . . . . ?
P2 C26 C31 C30 172.2(2) . . . . ?

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
C33 H33B Cl3 0.98 2.83 3.545(3) 130.7 2
C27 H27 Cl3 0.95 2.92 3.582(3) 128.0 .
C21 H21 Cl2 0.95 2.62 3.335(3) 132.2 .
C8 H8 Cl2 0.95 2.78 3.315(3) 116.6 .
C8 H8 Cl1 0.95 2.82 3.635(3) 144.5 .
C1 H1 O1 0.95 2.24 2.861(3) 122.6 .
C33 H33B Cl3 0.98 2.83 3.545(3) 130.7 2
C27 H27 Cl3 0.95 2.92 3.582(3) 128.0 .
C21 H21 Cl2 0.95 2.62 3.335(3) 132.2 .
C8 H8 Cl2 0.95 2.78 3.315(3) 116.6 .
C8 H8 Cl1 0.95 2.82 3.635(3) 144.5 .
C1 H1 O1 0.95 2.24 2.861(3) 122.6 .
C1 H1 O1 0.95 2.24 2.861(3) 122.6 .
C8 H8 Cl1 0.95 2.82 3.635(3) 144.5 .
C8 H8 Cl2 0.95 2.78 3.315(3) 116.6 .
C21 H21 Cl2 0.95 2.62 3.335(3) 132.2 .
C27 H27 Cl3 0.95 2.92 3.582(3) 128.0 .
C33 H33B Cl3 0.98 2.83 3.545(3) 130.7 2
C1 H1 O1 0.95 2.24 2.861(3) 122.6 .
C8 H8 Cl1 0.95 2.82 3.635(3) 144.5 .
C8 H8 Cl2 0.95 2.78 3.315(3) 116.6 .
C21 H21 Cl2 0.95 2.62 3.335(3) 132.2 .
C27 H27 Cl3 0.95 2.92 3.582(3) 128.0 .
C33 H33B Cl3 0.98 2.83 3.545(3) 130.7 2
C1 H1 O1 0.95 2.24 2.861(3) 122.6 .
C8 H8 Cl1 0.95 2.82 3.635(3) 144.5 .
C8 H8 Cl2 0.95 2.78 3.315(3) 116.6 .
C21 H21 Cl2 0.95 2.62 3.335(3) 132.2 .
C27 H27 Cl3 0.95 2.92 3.582(3) 128.0 .
C33 H33B Cl3 0.98 2.83 3.545(3) 130.7 2

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
