# 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_201611179
_database_code_depnum_ccdc_archive 'CCDC 1520018'
loop_
_audit_author_name
_audit_author_address
'zengye gao'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2016-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H29 O P'
_chemical_formula_sum            'C34 H29 O P'
_chemical_formula_weight         484.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20O2N2P1
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'

_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                   18.9734(5)
_cell_length_b                   9.5831(2)
_cell_length_c                   14.5616(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.341(3)
_cell_angle_gamma                90
_cell_volume                     2565.15(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8400
_cell_measurement_theta_min      4.4240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10925
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.051
_diffrn_reflns_theta_max         67.051
_diffrn_reflns_theta_min         4.811
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -103.00  -54.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -43.00  -14.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   57.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00   47.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega   74.00  101.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -36.00  -10.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -19.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   57.00  110.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   71.00   96.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega    8.00   70.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
 10 omega  -12.00   15.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   12.00  106.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   78.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   83.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega   54.00   82.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 15 omega   88.00  177.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
 16 omega   58.00   86.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 17 omega   95.00  126.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   76.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 19 omega   44.00  109.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 65

#__ type_ start__ end____ width___ exp.time_
 20 omega  104.00  176.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
 21 omega   93.00  151.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   40.00  137.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0607318000
_diffrn_orient_matrix_UB_12      -0.1045220000
_diffrn_orient_matrix_UB_13      0.0436805000
_diffrn_orient_matrix_UB_21      0.0514188000
_diffrn_orient_matrix_UB_22      0.0739779000
_diffrn_orient_matrix_UB_23      -0.0513707000
_diffrn_orient_matrix_UB_31      0.0262565000
_diffrn_orient_matrix_UB_32      0.0972455000
_diffrn_orient_matrix_UB_33      0.0859401000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3682
_reflns_number_total             4582
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.026
_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)+(0.0711P)²+0.5963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1325
_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.a Ternary CH refined with riding coordinates:
 C27(H27), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C21(H21), C22(H22), C23(H23), C24(H24), C31(H31), C32(H32), C33(H33), C34(H34)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.82995(12) 0.9874(2) 0.56717(14) 0.0413(5) Uani 1 1 d . . . . .
C2 C 0.81325(15) 1.1099(2) 0.51415(16) 0.0529(6) Uani 1 1 d . . . . .
H2 H 0.7649 1.1342 0.4886 0.063 Uiso 1 1 calc R . . . .
C3 C 0.86812(19) 1.1951(3) 0.49951(19) 0.0700(8) Uani 1 1 d . . . . .
H3 H 0.8567 1.2774 0.4652 0.084 Uiso 1 1 calc R . . . .
C4 C 0.93929(19) 1.1584(3) 0.5355(2) 0.0763(9) Uani 1 1 d . . . . .
H4 H 0.9761 1.2158 0.5252 0.092 Uiso 1 1 calc R . . . .
C5 C 0.95686(15) 1.0380(3) 0.5865(2) 0.0695(8) Uani 1 1 d . . . . .
H5 H 1.0054 1.0136 0.6100 0.083 Uiso 1 1 calc R . . . .
C6 C 0.90217(13) 0.9517(3) 0.60317(17) 0.0525(6) Uani 1 1 d . . . . .
H6 H 0.9142 0.8704 0.6384 0.063 Uiso 1 1 calc R . . . .
C7 C 0.78897(12) 0.7270(2) 0.64690(14) 0.0401(4) Uani 1 1 d . . . . .
C8 C 0.83293(14) 0.6232(2) 0.62370(17) 0.0520(6) Uani 1 1 d . . . . .
H8 H 0.8490 0.6297 0.5685 0.062 Uiso 1 1 calc R . . . .
C9 C 0.85229(16) 0.5112(2) 0.68329(19) 0.0609(7) Uani 1 1 d . . . . .
H9 H 0.8825 0.4424 0.6691 0.073 Uiso 1 1 calc R . . . .
C10 C 0.82691(15) 0.5001(2) 0.76484(18) 0.0578(6) Uani 1 1 d . . . . .
H10 H 0.8400 0.4235 0.8046 0.069 Uiso 1 1 calc R . . . .
C11 C 0.78237(13) 0.6021(2) 0.78719(15) 0.0474(5) Uani 1 1 d . . . . .
H11 H 0.7654 0.5940 0.8416 0.057 Uiso 1 1 calc R . . . .
C12 C 0.76313(11) 0.7169(2) 0.72765(13) 0.0372(4) Uani 1 1 d . . . . .
C13 C 0.71498(11) 0.8346(2) 0.74764(13) 0.0367(4) Uani 1 1 d . . . . .
C14 C 0.70679(11) 0.9495(2) 0.66756(13) 0.0373(4) Uani 1 1 d . . . . .
C15 C 0.62598(12) 0.9672(2) 0.61233(16) 0.0462(5) Uani 1 1 d . . . . .
H15A H 0.6002 1.0188 0.6512 0.055 Uiso 1 1 calc R . . . .
H15B H 0.6238 1.0212 0.5554 0.055 Uiso 1 1 calc R . . . .
C16 C 0.58847(12) 0.8281(3) 0.58519(17) 0.0506(5) Uani 1 1 d . . . . .
C17 C 0.59595(12) 0.7329(2) 0.65334(17) 0.0506(5) Uani 1 1 d . . . . .
C18 C 0.64003(12) 0.7742(2) 0.75084(16) 0.0464(5) Uani 1 1 d . . . . .
H18A H 0.6471 0.6931 0.7920 0.056 Uiso 1 1 calc R . . . .
H18B H 0.6133 0.8433 0.7773 0.056 Uiso 1 1 calc R . . . .
C19 C 0.54576(14) 0.8094(3) 0.48391(19) 0.0667(7) Uani 1 1 d . . . . .
H19A H 0.5069 0.8763 0.4694 0.100 Uiso 1 1 calc GR . . . .
H19B H 0.5259 0.7168 0.4756 0.100 Uiso 1 1 calc GR . . . .
H19C H 0.5773 0.8231 0.4423 0.100 Uiso 1 1 calc GR . . . .
C20 C 0.56573(16) 0.5871(3) 0.6420(2) 0.0745(8) Uani 1 1 d . . . . .
H20A H 0.5345 0.5763 0.5796 0.112 Uiso 1 1 calc GR . . . .
H20B H 0.5384 0.5706 0.6883 0.112 Uiso 1 1 calc GR . . . .
H20C H 0.6050 0.5213 0.6509 0.112 Uiso 1 1 calc GR . . . .
C21 C 0.87755(13) 1.1414(2) 0.76106(16) 0.0476(5) Uani 1 1 d . . . . .
H21 H 0.8724 1.2143 0.7178 0.057 Uiso 1 1 calc R . . . .
C22 C 0.94596(13) 1.1065(3) 0.81573(17) 0.0551(6) Uani 1 1 d . . . . .
H22 H 0.9865 1.1571 0.8102 0.066 Uiso 1 1 calc R . . . .
C23 C 0.95366(13) 0.9962(3) 0.87834(16) 0.0560(6) Uani 1 1 d . . . . .
H23 H 0.9998 0.9702 0.9130 0.067 Uiso 1 1 calc R . . . .
C24 C 0.89321(12) 0.9236(3) 0.89018(15) 0.0469(5) Uani 1 1 d . . . . .
H24 H 0.8988 0.8497 0.9328 0.056 Uiso 1 1 calc R . . . .
C25 C 0.82442(11) 0.9620(2) 0.83811(14) 0.0391(4) Uani 1 1 d . . . . .
C26 C 0.81703(11) 1.0685(2) 0.77051(14) 0.0394(4) Uani 1 1 d . . . . .
C27 C 0.73900(12) 1.0910(2) 0.71576(14) 0.0417(5) Uani 1 1 d . . . . .
H27 H 0.7349 1.1663 0.6692 0.050 Uiso 1 1 calc R . . . .
C28 C 0.75255(11) 0.9021(2) 0.84581(14) 0.0390(4) Uani 1 1 d . . . . .
H28 H 0.7589 0.8342 0.8976 0.047 Uiso 1 1 calc R . . . .
C29 C 0.70620(12) 1.0249(2) 0.86102(15) 0.0448(5) Uani 1 1 d . . . . .
C30 C 0.69808(12) 1.1255(2) 0.79054(16) 0.0461(5) Uani 1 1 d . . . . .
C31 C 0.65702(14) 1.2442(3) 0.79409(19) 0.0589(6) Uani 1 1 d . . . . .
H31 H 0.6511 1.3117 0.7469 0.071 Uiso 1 1 calc R . . . .
C32 C 0.62480(16) 1.2606(3) 0.8695(2) 0.0726(8) Uani 1 1 d . . . . .
H32 H 0.5974 1.3400 0.8729 0.087 Uiso 1 1 calc R . . . .
C33 C 0.63307(15) 1.1608(3) 0.9388(2) 0.0668(7) Uani 1 1 d . . . . .
H33 H 0.6111 1.1734 0.9887 0.080 Uiso 1 1 calc R . . . .
C34 C 0.67369(13) 1.0412(3) 0.93570(17) 0.0551(6) Uani 1 1 d . . . . .
H34 H 0.6790 0.9735 0.9827 0.066 Uiso 1 1 calc R . . . .
O1 O 0.70710(9) 0.85553(17) 0.48291(10) 0.0500(4) Uani 1 1 d . . . . .
P1 P 0.75462(3) 0.87942(5) 0.57933(3) 0.03682(15) 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
C1 C2 1.397(3) . ?
C1 C6 1.383(3) . ?
C1 P1 1.808(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(3) . ?
C7 C12 1.385(3) . ?
C7 P1 1.791(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(3) . ?
C12 C13 1.525(3) . ?
C13 C14 1.583(3) . ?
C13 C18 1.547(3) . ?
C13 C28 1.570(3) . ?
C14 C15 1.554(3) . ?
C14 C27 1.579(3) . ?
C14 P1 1.8717(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(3) . ?
C16 C17 1.330(3) . ?
C16 C19 1.507(3) . ?
C17 C18 1.511(3) . ?
C17 C20 1.504(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.385(3) . ?
C21 C26 1.380(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(3) . ?
C25 C26 1.401(3) . ?
C25 C28 1.509(3) . ?
C26 C27 1.513(3) . ?
C27 H27 0.9800 . ?
C27 C30 1.522(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.518(3) . ?
C29 C30 1.389(3) . ?
C29 C34 1.385(3) . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.371(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9300 . ?
O1 P1 1.4864(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P1 117.28(17) . . ?
C6 C1 C2 119.0(2) . . ?
C6 C1 P1 123.65(17) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 P1 127.42(16) . . ?
C12 C7 C8 121.01(19) . . ?
C12 C7 P1 111.49(15) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(2) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 119.37(18) . . ?
C7 C12 C13 117.72(17) . . ?
C11 C12 C13 122.90(17) . . ?
C12 C13 C14 109.16(15) . . ?
C12 C13 C18 109.10(16) . . ?
C12 C13 C28 108.68(16) . . ?
C18 C13 C14 111.07(16) . . ?
C18 C13 C28 109.90(16) . . ?
C28 C13 C14 108.89(16) . . ?
C13 C14 P1 106.27(12) . . ?
C15 C14 C13 111.17(17) . . ?
C15 C14 C27 111.11(16) . . ?
C15 C14 P1 105.54(13) . . ?
C27 C14 C13 108.26(15) . . ?
C27 C14 P1 114.42(14) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.23(17) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C17 C16 C15 116.9(2) . . ?
C17 C16 C19 125.5(2) . . ?
C19 C16 C15 117.6(2) . . ?
C16 C17 C18 117.0(2) . . ?
C16 C17 C20 126.0(2) . . ?
C20 C17 C18 117.0(2) . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 C13 111.64(17) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21 119.8 . . ?
C26 C21 H21 119.8 . . ?
C26 C21 C22 120.3(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 C28 127.13(19) . . ?
C26 C25 C28 113.23(18) . . ?
C21 C26 C25 119.9(2) . . ?
C21 C26 C27 127.26(19) . . ?
C25 C26 C27 112.87(18) . . ?
C14 C27 H27 111.6 . . ?
C26 C27 C14 109.42(16) . . ?
C26 C27 H27 111.6 . . ?
C26 C27 C30 105.07(16) . . ?
C30 C27 C14 107.15(17) . . ?
C30 C27 H27 111.6 . . ?
C13 C28 H28 111.6 . . ?
C25 C28 C13 107.69(15) . . ?
C25 C28 H28 111.6 . . ?
C25 C28 C29 106.42(17) . . ?
C29 C28 C13 107.66(16) . . ?
C29 C28 H28 111.6 . . ?
C30 C29 C28 113.13(18) . . ?
C34 C29 C28 126.0(2) . . ?
C34 C29 C30 120.8(2) . . ?
C29 C30 C27 113.27(18) . . ?
C31 C30 C27 126.6(2) . . ?
C31 C30 C29 120.2(2) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.9(3) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 118.5(2) . . ?
C29 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C1 P1 C14 113.02(9) . . ?
C7 P1 C1 109.37(10) . . ?
C7 P1 C14 95.05(9) . . ?
O1 P1 C1 107.75(9) . . ?
O1 P1 C7 116.51(10) . . ?
O1 P1 C14 114.82(9) . . ?

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
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 P1 C7 178.45(16) . . . . ?
C2 C1 P1 C14 -77.03(18) . . . . ?
C2 C1 P1 O1 50.92(18) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C1 P1 C7 1.8(2) . . . . ?
C6 C1 P1 C14 106.32(19) . . . . ?
C6 C1 P1 O1 -125.73(19) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C7 C12 C13 C14 -1.3(3) . . . . ?
C7 C12 C13 C18 120.2(2) . . . . ?
C7 C12 C13 C28 -119.96(19) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
C8 C7 C12 C13 -179.7(2) . . . . ?
C8 C7 P1 C1 -62.0(2) . . . . ?
C8 C7 P1 C14 -178.6(2) . . . . ?
C8 C7 P1 O1 60.4(2) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C10 C11 C12 C13 -179.3(2) . . . . ?
C11 C12 C13 C14 178.01(19) . . . . ?
C11 C12 C13 C18 -60.4(3) . . . . ?
C11 C12 C13 C28 59.4(3) . . . . ?
C12 C7 C8 C9 -1.7(4) . . . . ?
C12 C7 P1 C1 121.32(16) . . . . ?
C12 C7 P1 C14 4.76(17) . . . . ?
C12 C7 P1 O1 -116.24(16) . . . . ?
C12 C13 C14 C15 118.80(18) . . . . ?
C12 C13 C14 C27 -118.90(17) . . . . ?
C12 C13 C14 P1 4.46(19) . . . . ?
C12 C13 C18 C17 -71.7(2) . . . . ?
C12 C13 C28 C25 61.9(2) . . . . ?
C12 C13 C28 C29 176.28(16) . . . . ?
C13 C14 C15 C16 -45.8(2) . . . . ?
C13 C14 C27 C26 56.4(2) . . . . ?
C13 C14 C27 C30 -57.0(2) . . . . ?
C13 C14 P1 C1 -118.74(14) . . . . ?
C13 C14 P1 C7 -5.21(14) . . . . ?
C13 C14 P1 O1 117.10(14) . . . . ?
C13 C28 C29 C30 -59.2(2) . . . . ?
C13 C28 C29 C34 120.6(2) . . . . ?
C14 C13 C18 C17 48.6(2) . . . . ?
C14 C13 C28 C25 -56.91(19) . . . . ?
C14 C13 C28 C29 57.5(2) . . . . ?
C14 C15 C16 C17 49.0(3) . . . . ?
C14 C15 C16 C19 -131.2(2) . . . . ?
C14 C27 C30 C29 61.1(2) . . . . ?
C14 C27 C30 C31 -120.2(2) . . . . ?
C15 C14 C27 C26 178.71(16) . . . . ?
C15 C14 C27 C30 65.3(2) . . . . ?
C15 C14 P1 C1 123.12(14) . . . . ?
C15 C14 P1 C7 -123.35(14) . . . . ?
C15 C14 P1 O1 -1.04(17) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C15 C16 C17 C20 -177.9(2) . . . . ?
C16 C17 C18 C13 -51.3(3) . . . . ?
C18 C13 C14 C15 -1.5(2) . . . . ?
C18 C13 C14 C27 120.76(17) . . . . ?
C18 C13 C14 P1 -115.89(15) . . . . ?
C18 C13 C28 C25 -178.78(16) . . . . ?
C18 C13 C28 C29 -64.4(2) . . . . ?
C19 C16 C17 C18 -178.8(2) . . . . ?
C19 C16 C17 C20 2.3(4) . . . . ?
C20 C17 C18 C13 127.6(2) . . . . ?
C21 C22 C23 C24 -2.8(3) . . . . ?
C21 C26 C27 C14 124.9(2) . . . . ?
C21 C26 C27 C30 -120.4(2) . . . . ?
C22 C21 C26 C25 2.3(3) . . . . ?
C22 C21 C26 C27 -178.92(19) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C26 3.4(3) . . . . ?
C23 C24 C25 C28 -175.76(19) . . . . ?
C24 C25 C26 C21 -4.8(3) . . . . ?
C24 C25 C26 C27 176.29(17) . . . . ?
C24 C25 C28 C13 -118.2(2) . . . . ?
C24 C25 C28 C29 126.6(2) . . . . ?
C25 C26 C27 C14 -56.3(2) . . . . ?
C25 C26 C27 C30 58.5(2) . . . . ?
C25 C28 C29 C30 56.0(2) . . . . ?
C25 C28 C29 C34 -124.2(2) . . . . ?
C26 C21 C22 C23 1.5(3) . . . . ?
C26 C25 C28 C13 62.6(2) . . . . ?
C26 C25 C28 C29 -52.6(2) . . . . ?
C26 C27 C30 C29 -55.2(2) . . . . ?
C26 C27 C30 C31 123.5(2) . . . . ?
C27 C14 C15 C16 -166.44(18) . . . . ?
C27 C14 P1 C1 0.66(17) . . . . ?
C27 C14 P1 C7 114.19(15) . . . . ?
C27 C14 P1 O1 -123.50(14) . . . . ?
C27 C30 C31 C32 -178.2(2) . . . . ?
C28 C13 C14 C15 -122.70(17) . . . . ?
C28 C13 C14 C27 -0.4(2) . . . . ?
C28 C13 C14 P1 122.96(14) . . . . ?
C28 C13 C18 C17 169.20(17) . . . . ?
C28 C25 C26 C21 174.54(17) . . . . ?
C28 C25 C26 C27 -4.4(2) . . . . ?
C28 C29 C30 C27 -1.4(3) . . . . ?
C28 C29 C30 C31 179.8(2) . . . . ?
C28 C29 C34 C33 179.8(2) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C29 C34 C33 -0.3(4) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C34 0.0(5) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
C34 C29 C30 C27 178.8(2) . . . . ?
C34 C29 C30 C31 0.0(4) . . . . ?
P1 C1 C2 C3 -177.99(18) . . . . ?
P1 C1 C6 C5 176.81(18) . . . . ?
P1 C7 C8 C9 -178.1(2) . . . . ?
P1 C7 C12 C11 177.89(17) . . . . ?
P1 C7 C12 C13 -2.7(2) . . . . ?
P1 C14 C15 C16 69.0(2) . . . . ?
P1 C14 C27 C26 -61.90(19) . . . . ?
P1 C14 C27 C30 -175.31(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20220811b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2233063'
loop_
_audit_author_name
_audit_author_address
'zengye gao'
;Zhengzhou University
China
;
_audit_update_record             
;
2022-12-28 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-12-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 O P'
_chemical_formula_sum            'C28 H19 O P'
_chemical_formula_weight         402.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.315(7)
_cell_length_b                   9.299(2)
_cell_length_c                   12.299(2)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 92.26(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     4150.0(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      27.487
_cell_measurement_theta_min      2.767
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1088 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.9233.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            85118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.763
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4365
_reflns_number_total             4737
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.063
_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)+(0.0706P)²+3.1233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C15(H15), C22(H22)
1.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C20(H20), C2(H2), C12(H12), C3(H3), C10(H10), C18(H18), C6(H6),
 C19(H19), C11(H11), C5(H5), C25(H25), C4(H4), C28(H28), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.34729(2) 0.74632(4) 0.67243(3) 0.02920(12) Uani 1 1 d . . . . .
O1 O 0.35261(3) 0.78764(13) 0.78852(8) 0.0429(3) Uani 1 1 d . . . . .
C9 C 0.30322(4) 0.98357(17) 0.43092(13) 0.0388(3) Uani 1 1 d . . . . .
H9 H 0.312585 1.024666 0.368856 0.047 Uiso 1 1 calc R U . . .
C8 C 0.32565(4) 0.90334(15) 0.50171(11) 0.0308(3) Uani 1 1 d . . . . .
C16 C 0.42276(4) 1.00485(15) 0.47569(12) 0.0322(3) Uani 1 1 d . . . . .
C7 C 0.31120(4) 0.84069(15) 0.59498(11) 0.0325(3) Uani 1 1 d . . . . .
C21 C 0.43868(4) 0.92557(15) 0.56182(11) 0.0319(3) Uani 1 1 d . . . . .
C15 C 0.39235(4) 0.92355(15) 0.41163(11) 0.0319(3) Uani 1 1 d . . . . .
H15 H 0.380822 0.979217 0.351803 0.038 Uiso 1 1 calc R U . . .
C20 C 0.46761(4) 0.98165(19) 0.62467(13) 0.0410(3) Uani 1 1 d . . . . .
H20 H 0.477980 0.929080 0.682465 0.049 Uiso 1 1 calc R U . . .
C1 C 0.33934(4) 0.55596(15) 0.65641(11) 0.0307(3) Uani 1 1 d . . . . .
C17 C 0.43571(4) 1.14138(16) 0.45194(14) 0.0414(3) Uani 1 1 d . . . . .
C2 C 0.32558(4) 0.48088(17) 0.74393(12) 0.0389(3) Uani 1 1 d . . . . .
H2 H 0.321648 0.528520 0.808934 0.047 Uiso 1 1 calc R U . . .
C22 C 0.42217(4) 0.77501(15) 0.57202(11) 0.0314(3) Uani 1 1 d . . . . .
H22 H 0.432970 0.719209 0.632897 0.038 Uiso 1 1 calc R U . . .
C14 C 0.36559(4) 0.87550(15) 0.49623(11) 0.0300(3) Uani 1 1 d . . . . .
C24 C 0.41117(4) 0.78538(16) 0.37487(11) 0.0333(3) Uani 1 1 d . . . . .
C13 C 0.38094(4) 0.79854(15) 0.57870(11) 0.0305(3) Uani 1 1 d . . . . .
C12 C 0.27460(4) 0.85980(19) 0.61817(14) 0.0447(4) Uani 1 1 d . . . . .
H12 H 0.265054 0.819058 0.680111 0.054 Uiso 1 1 calc R U . . .
C3 C 0.31771(5) 0.33535(18) 0.73462(15) 0.0474(4) Uani 1 1 d . . . . .
H3 H 0.308345 0.285819 0.793131 0.057 Uiso 1 1 calc R U . . .
C23 C 0.42721(4) 0.70581(15) 0.46123(12) 0.0334(3) Uani 1 1 d . . . . .
C10 C 0.26621(5) 1.0013(2) 0.45501(16) 0.0499(4) Uani 1 1 d . . . . .
H10 H 0.250774 1.054370 0.408141 0.060 Uiso 1 1 calc R U . . .
C18 C 0.46551(5) 1.19549(18) 0.51551(16) 0.0479(4) Uani 1 1 d . . . . .
H18 H 0.474931 1.285802 0.499773 0.058 Uiso 1 1 calc R U . . .
C6 C 0.34574(5) 0.48279(17) 0.56024(12) 0.0405(3) Uani 1 1 d . . . . .
H6 H 0.355235 0.531678 0.501626 0.049 Uiso 1 1 calc R U . . .
C19 C 0.48108(4) 1.1177(2) 0.60059(15) 0.0480(4) Uani 1 1 d . . . . .
H19 H 0.500650 1.156103 0.642149 0.058 Uiso 1 1 calc R U . . .
C11 C 0.25226(4) 0.9413(2) 0.54700(16) 0.0536(4) Uani 1 1 d . . . . .
H11 H 0.227606 0.955287 0.561888 0.064 Uiso 1 1 calc R U . . .
C5 C 0.33794(6) 0.33651(19) 0.55161(15) 0.0510(4) Uani 1 1 d . . . . .
H5 H 0.342270 0.287638 0.487393 0.061 Uiso 1 1 calc R U . . .
C25 C 0.41423(5) 0.7393(2) 0.26901(13) 0.0456(4) Uani 1 1 d . . . . .
H25 H 0.404010 0.792663 0.211401 0.055 Uiso 1 1 calc R U . . .
C4 C 0.32375(5) 0.26415(18) 0.63873(17) 0.0509(4) Uani 1 1 d . . . . .
H4 H 0.318237 0.166746 0.632585 0.061 Uiso 1 1 calc R U . . .
C28 C 0.44616(5) 0.58020(17) 0.44127(15) 0.0478(4) Uani 1 1 d . . . . .
H28 H 0.457054 0.527949 0.498427 0.057 Uiso 1 1 calc R U . . .
C26 C 0.43289(6) 0.6116(2) 0.24993(16) 0.0607(5) Uani 1 1 d . . . . .
H26 H 0.434728 0.578767 0.178931 0.073 Uiso 1 1 calc R U . . .
C27 C 0.44869(7) 0.5331(2) 0.33454(18) 0.0630(6) Uani 1 1 d . . . . .
H27 H 0.461121 0.448181 0.320180 0.076 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
P1 O1 1.4838(11) . ?
P1 C7 1.8157(16) . ?
P1 C1 1.8031(15) . ?
P1 C13 1.7803(15) . ?
C9 H9 0.9300 . ?
C9 C8 1.387(2) . ?
C9 C10 1.397(2) . ?
C8 C7 1.407(2) . ?
C8 C14 1.4773(18) . ?
C16 C21 1.397(2) . ?
C16 C15 1.531(2) . ?
C16 C17 1.389(2) . ?
C7 C12 1.382(2) . ?
C21 C20 1.382(2) . ?
C21 C22 1.530(2) . ?
C15 H15 0.9800 . ?
C15 C14 1.5187(18) . ?
C15 C24 1.532(2) . ?
C20 H20 0.9300 . ?
C20 C19 1.393(3) . ?
C1 C2 1.392(2) . ?
C1 C6 1.392(2) . ?
C17 C18 1.403(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(2) . ?
C22 H22 0.9800 . ?
C22 C13 1.5184(19) . ?
C22 C23 1.524(2) . ?
C14 C13 1.3444(19) . ?
C24 C23 1.402(2) . ?
C24 C25 1.379(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.394(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C23 C28 1.382(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.393(2) . ?
C19 H19 0.9300 . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.382(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(3) . ?
C4 H4 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.390(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C7 116.33(7) . . ?
O1 P1 C1 111.94(7) . . ?
O1 P1 C13 119.06(7) . . ?
C1 P1 C7 107.94(7) . . ?
C13 P1 C7 91.62(7) . . ?
C13 P1 C1 107.94(7) . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.46(15) . . ?
C10 C9 H9 120.8 . . ?
C9 C8 C7 120.40(13) . . ?
C9 C8 C14 128.26(13) . . ?
C7 C8 C14 111.30(12) . . ?
C21 C16 C15 113.47(12) . . ?
C17 C16 C21 120.55(14) . . ?
C17 C16 C15 125.92(13) . . ?
C8 C7 P1 110.07(10) . . ?
C12 C7 P1 129.36(12) . . ?
C12 C7 C8 120.53(14) . . ?
C16 C21 C22 113.15(12) . . ?
C20 C21 C16 120.52(14) . . ?
C20 C21 C22 126.25(13) . . ?
C16 C15 H15 113.8 . . ?
C16 C15 C24 104.19(11) . . ?
C14 C15 C16 105.12(11) . . ?
C14 C15 H15 113.8 . . ?
C14 C15 C24 105.09(11) . . ?
C24 C15 H15 113.8 . . ?
C21 C20 H20 120.3 . . ?
C21 C20 C19 119.32(15) . . ?
C19 C20 H20 120.3 . . ?
C2 C1 P1 117.95(11) . . ?
C6 C1 P1 122.78(11) . . ?
C6 C1 C2 119.26(14) . . ?
C16 C17 C18 118.09(15) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.31(15) . . ?
C3 C2 H2 119.8 . . ?
C21 C22 H22 113.6 . . ?
C13 C22 C21 105.24(11) . . ?
C13 C22 H22 113.6 . . ?
C13 C22 C23 105.23(12) . . ?
C23 C22 C21 104.58(11) . . ?
C23 C22 H22 113.6 . . ?
C8 C14 C15 129.47(12) . . ?
C13 C14 C8 115.95(12) . . ?
C13 C14 C15 114.58(12) . . ?
C23 C24 C15 113.32(12) . . ?
C25 C24 C15 126.34(14) . . ?
C25 C24 C23 120.31(15) . . ?
C22 C13 P1 134.36(10) . . ?
C14 C13 P1 111.03(10) . . ?
C14 C13 C22 114.61(12) . . ?
C7 C12 H12 120.6 . . ?
C7 C12 C11 118.76(15) . . ?
C11 C12 H12 120.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.03(16) . . ?
C4 C3 H3 120.0 . . ?
C24 C23 C22 113.16(13) . . ?
C28 C23 C22 126.41(14) . . ?
C28 C23 C24 120.41(15) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.00(16) . . ?
C11 C10 H10 119.5 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.35(15) . . ?
C19 C18 H18 119.3 . . ?
C1 C6 H6 119.9 . . ?
C1 C6 C5 120.13(15) . . ?
C5 C6 H6 119.9 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.15(15) . . ?
C18 C19 H19 119.9 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.84(15) . . ?
C10 C11 H11 119.6 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.83(16) . . ?
C4 C5 H5 120.1 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.81(17) . . ?
C26 C25 H25 120.6 . . ?
C3 C4 C5 120.43(15) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C23 C28 H28 120.5 . . ?
C23 C28 C27 119.06(17) . . ?
C27 C28 H28 120.5 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.06(17) . . ?
C27 C26 H26 119.5 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.34(18) . . ?
C26 C27 H27 119.8 . . ?

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 C7 C12 C11 177.95(14) . . . . ?
P1 C1 C2 C3 177.66(13) . . . . ?
P1 C1 C6 C5 -177.91(14) . . . . ?
O1 P1 C7 C8 125.31(10) . . . . ?
O1 P1 C7 C12 -52.35(17) . . . . ?
O1 P1 C1 C2 23.40(14) . . . . ?
O1 P1 C1 C6 -157.82(13) . . . . ?
O1 P1 C13 C22 56.87(17) . . . . ?
O1 P1 C13 C14 -123.32(11) . . . . ?
C9 C8 C7 P1 -178.79(11) . . . . ?
C9 C8 C7 C12 -0.9(2) . . . . ?
C9 C8 C14 C15 -1.5(2) . . . . ?
C9 C8 C14 C13 177.22(14) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C8 C7 C12 C11 0.5(2) . . . . ?
C8 C14 C13 P1 1.59(16) . . . . ?
C8 C14 C13 C22 -178.56(12) . . . . ?
C16 C21 C20 C19 -0.7(2) . . . . ?
C16 C21 C22 C13 -54.28(15) . . . . ?
C16 C21 C22 C23 56.34(15) . . . . ?
C16 C15 C14 C8 123.72(14) . . . . ?
C16 C15 C14 C13 -55.03(16) . . . . ?
C16 C15 C24 C23 56.14(14) . . . . ?
C16 C15 C24 C25 -121.72(16) . . . . ?
C16 C17 C18 C19 -1.5(2) . . . . ?
C7 P1 C1 C2 -105.88(12) . . . . ?
C7 P1 C1 C6 72.91(14) . . . . ?
C7 P1 C13 C22 178.43(15) . . . . ?
C7 P1 C13 C14 -1.77(11) . . . . ?
C7 C8 C14 C15 -179.15(13) . . . . ?
C7 C8 C14 C13 -0.42(18) . . . . ?
C7 C12 C11 C10 0.3(3) . . . . ?
C21 C16 C15 C14 53.90(15) . . . . ?
C21 C16 C15 C24 -56.37(14) . . . . ?
C21 C16 C17 C18 1.2(2) . . . . ?
C21 C20 C19 C18 0.4(2) . . . . ?
C21 C22 C13 P1 -125.45(13) . . . . ?
C21 C22 C13 C14 54.75(16) . . . . ?
C21 C22 C23 C24 -56.48(15) . . . . ?
C21 C22 C23 C28 121.74(16) . . . . ?
C15 C16 C21 C20 177.26(13) . . . . ?
C15 C16 C21 C22 0.30(17) . . . . ?
C15 C16 C17 C18 -175.84(14) . . . . ?
C15 C14 C13 P1 -179.49(10) . . . . ?
C15 C14 C13 C22 0.36(18) . . . . ?
C15 C24 C23 C22 0.12(17) . . . . ?
C15 C24 C23 C28 -178.21(13) . . . . ?
C15 C24 C25 C26 178.87(15) . . . . ?
C20 C21 C22 C13 128.97(15) . . . . ?
C20 C21 C22 C23 -120.41(15) . . . . ?
C1 P1 C7 C8 -107.93(11) . . . . ?
C1 P1 C7 C12 74.41(16) . . . . ?
C1 P1 C13 C22 -72.12(15) . . . . ?
C1 P1 C13 C14 107.69(11) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C6 C5 C4 0.1(3) . . . . ?
C17 C16 C21 C20 -0.1(2) . . . . ?
C17 C16 C21 C22 -177.05(13) . . . . ?
C17 C16 C15 C14 -128.91(15) . . . . ?
C17 C16 C15 C24 120.81(15) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C22 C21 C20 C19 175.82(14) . . . . ?
C22 C23 C28 C27 -178.85(16) . . . . ?
C14 C8 C7 P1 -0.94(14) . . . . ?
C14 C8 C7 C12 176.96(13) . . . . ?
C14 C15 C24 C23 -54.15(15) . . . . ?
C14 C15 C24 C25 127.99(15) . . . . ?
C24 C15 C14 C8 -126.66(15) . . . . ?
C24 C15 C14 C13 54.60(16) . . . . ?
C24 C23 C28 C27 -0.7(2) . . . . ?
C24 C25 C26 C27 -1.1(3) . . . . ?
C13 P1 C7 C8 1.53(11) . . . . ?
C13 P1 C7 C12 -176.13(15) . . . . ?
C13 P1 C1 C2 156.31(12) . . . . ?
C13 P1 C1 C6 -24.91(15) . . . . ?
C13 C22 C23 C24 54.16(15) . . . . ?
C13 C22 C23 C28 -127.63(16) . . . . ?
C23 C22 C13 P1 124.40(14) . . . . ?
C23 C22 C13 C14 -55.40(15) . . . . ?
C23 C24 C25 C26 1.1(2) . . . . ?
C23 C28 C27 C26 0.8(3) . . . . ?
C10 C9 C8 C7 0.5(2) . . . . ?
C10 C9 C8 C14 -176.98(15) . . . . ?
C6 C1 C2 C3 -1.2(2) . . . . ?
C6 C5 C4 C3 -0.9(3) . . . . ?
C25 C24 C23 C22 178.12(13) . . . . ?
C25 C24 C23 C28 -0.2(2) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
