# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_202012293
_database_code_depnum_ccdc_archive 'CCDC 2098738'
loop_
_audit_author_name
_audit_author_address
a
;ZhengZhou University
China
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H41 B P2'
_chemical_formula_sum            'C32 H41 B P2'
_chemical_formula_weight         498.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N2P1
_chemical_oxdiff_usercomment     r
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'
B B 0.0090 0.0039 '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                   10.7442(2)
_cell_length_b                   12.9675(3)
_cell_length_c                   20.7744(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.080(2)
_cell_angle_gamma                90
_cell_volume                     2858.13(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8740
_cell_measurement_theta_min      4.0210
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11199
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.070
_diffrn_reflns_theta_max         67.070
_diffrn_reflns_theta_min         4.033
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -70.00   1.00    1.50    --  -33.50 -57.00 120.00   30
  2  ω    -38.00   8.00   1.00    1.50    --  -33.50  57.00  60.00   46
  3  ω    -96.00 -41.00   1.00    1.50    --  -33.50 178.00  90.00   55
  4  ω     31.00  57.00   1.00    1.50    --   36.47  57.00   0.00   26
  5  ω     77.00 106.00   1.00    1.50    --   36.47  77.00  90.00   29
  6  ω    -27.00   5.00   1.00    1.50    --   36.47 -77.00 150.00   32
  7  ω     40.00 105.00   1.00    1.50    --   36.47  77.00  60.00   65
  8  ω     59.00 110.00   1.00    1.50    --   36.47 178.00  90.00   51
  9  ω     26.00  52.00   1.00    1.50    --   36.47 -77.00 150.00   26
 10  ω     12.00  55.00   1.00    1.50    --   36.47  77.00  90.00   43
 11  ω     60.00 105.00   1.00    1.50    --   36.47  57.00   0.00   45
 12  ω     59.00 109.00   1.00    1.50    --   36.47 178.00-150.00   50
 13  ω    100.00 153.00   1.00    7.00    --  108.00 111.00  90.00   53
 14  ω     48.00 100.00   1.00    7.00    --  108.00-111.00-150.00   52
 15  ω     40.00 109.00   1.00    7.00    --  108.00 -45.00  30.00   69
 16  ω    110.00 140.00   1.00    7.00    --  108.00 111.00-180.00   30
 17  ω     38.00 109.00   1.00    7.00    --  108.00 -94.00  60.00   71
 18  ω     89.00 174.00   1.00    7.00    --  108.00  61.00 150.00   85
 19  ω    100.00 148.00   1.00    7.00    --  108.00 111.00 -30.00   48
 20  ω     89.00 164.00   1.00    7.00    --  108.00  30.00 -90.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0465983000
_diffrn_orient_matrix_UB_12      0.0237610000
_diffrn_orient_matrix_UB_13      -0.0724466000
_diffrn_orient_matrix_UB_21      -0.0409932000
_diffrn_orient_matrix_UB_22      -0.1132841000
_diffrn_orient_matrix_UB_23      -0.0113398000
_diffrn_orient_matrix_UB_31      -0.1312333000
_diffrn_orient_matrix_UB_32      0.0269245000
_diffrn_orient_matrix_UB_33      0.0161714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4084
_reflns_number_total             5089
_reflns_odcompleteness_completeness 99.68
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         0.321
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.023
_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)+(0.0613P)²+0.3335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1235
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   mixed
_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
B1 B -0.0040(3) 0.3182(2) 0.71762(16) 0.0584(7) Uani 1 1 d . . . . .
C1 C 0.12303(19) 0.54188(16) 0.76655(10) 0.0391(4) Uani 1 1 d . . . . .
H1 H 0.1075(19) 0.6099(18) 0.7607(10) 0.036(5) Uiso 1 1 d . . . . .
C2 C 0.21403(18) 0.51705(15) 0.81488(9) 0.0373(4) Uani 1 1 d . . . . .
C3 C 0.28528(18) 0.60246(16) 0.85227(9) 0.0381(4) Uani 1 1 d . . . . .
C4 C 0.3791(2) 0.6531(2) 0.82624(10) 0.0519(5) Uani 1 1 d . . . . .
H4 H 0.3971 0.6335 0.7857 0.062 Uiso 1 1 calc R . . . .
C5 C 0.4465(2) 0.7328(2) 0.85984(12) 0.0596(6) Uani 1 1 d . . . . .
H5 H 0.5091 0.7664 0.8417 0.072 Uiso 1 1 calc R . . . .
C6 C 0.4211(2) 0.76211(18) 0.91993(12) 0.0549(6) Uani 1 1 d . . . . .
H6 H 0.4663 0.8156 0.9426 0.066 Uiso 1 1 calc R . . . .
C7 C 0.3290(2) 0.71212(19) 0.94633(11) 0.0549(6) Uani 1 1 d . . . . .
H7 H 0.3121 0.7315 0.9872 0.066 Uiso 1 1 calc R . . . .
C8 C 0.2607(2) 0.63284(18) 0.91271(11) 0.0500(5) Uani 1 1 d . . . . .
H8 H 0.1978 0.5999 0.9310 0.060 Uiso 1 1 calc R . . . .
C9 C -0.12240(18) 0.53880(17) 0.69594(10) 0.0419(4) Uani 1 1 d . . . . .
H9 H -0.1014 0.6116 0.6909 0.050 Uiso 1 1 calc R . . . .
C10 C -0.1827(2) 0.5283(2) 0.75743(11) 0.0531(5) Uani 1 1 d . . . . .
H10A H -0.1983 0.4561 0.7651 0.064 Uiso 1 1 calc R . . . .
H10B H -0.1249 0.5542 0.7945 0.064 Uiso 1 1 calc R . . . .
C11 C -0.3062(2) 0.5878(2) 0.75129(13) 0.0618(6) Uani 1 1 d . . . . .
H11A H -0.3446 0.5763 0.7899 0.074 Uiso 1 1 calc R . . . .
H11B H -0.2893 0.6610 0.7484 0.074 Uiso 1 1 calc R . . . .
C12 C -0.3973(2) 0.5543(2) 0.69126(14) 0.0649(7) Uani 1 1 d . . . . .
H12A H -0.4209 0.4828 0.6961 0.078 Uiso 1 1 calc R . . . .
H12B H -0.4732 0.5959 0.6873 0.078 Uiso 1 1 calc R . . . .
C13 C -0.3382(2) 0.5659(2) 0.63031(13) 0.0634(7) Uani 1 1 d . . . . .
H13A H -0.3220 0.6383 0.6233 0.076 Uiso 1 1 calc R . . . .
H13B H -0.3965 0.5411 0.5931 0.076 Uiso 1 1 calc R . . . .
C14 C -0.2150(2) 0.5058(2) 0.63532(12) 0.0544(6) Uani 1 1 d . . . . .
H14A H -0.1772 0.5180 0.5966 0.065 Uiso 1 1 calc R . . . .
H14B H -0.2322 0.4326 0.6378 0.065 Uiso 1 1 calc R . . . .
C15 C 0.09539(19) 0.48830(17) 0.63178(10) 0.0424(5) Uani 1 1 d . . . . .
H15 H 0.0452 0.4497 0.5963 0.051 Uiso 1 1 calc R . . . .
C16 C 0.0939(2) 0.60167(19) 0.61035(12) 0.0549(6) Uani 1 1 d . . . . .
H16A H 0.0078 0.6269 0.6033 0.066 Uiso 1 1 calc R . . . .
H16B H 0.1419 0.6428 0.6446 0.066 Uiso 1 1 calc R . . . .
C17 C 0.1500(2) 0.6136(2) 0.54781(13) 0.0646(7) Uani 1 1 d . . . . .
H17A H 0.0975 0.5775 0.5127 0.077 Uiso 1 1 calc R . . . .
H17B H 0.1511 0.6860 0.5362 0.077 Uiso 1 1 calc R . . . .
C18 C 0.2831(2) 0.5710(2) 0.55548(14) 0.0643(7) Uani 1 1 d . . . . .
H18A H 0.3141 0.5758 0.5142 0.077 Uiso 1 1 calc R . . . .
H18B H 0.3380 0.6120 0.5872 0.077 Uiso 1 1 calc R . . . .
C19 C 0.2863(3) 0.4598(2) 0.57749(14) 0.0679(7) Uani 1 1 d . . . . .
H19A H 0.3730 0.4360 0.5849 0.081 Uiso 1 1 calc R . . . .
H19B H 0.2400 0.4179 0.5431 0.081 Uiso 1 1 calc R . . . .
C20 C 0.2298(2) 0.4452(2) 0.63962(12) 0.0571(6) Uani 1 1 d . . . . .
H20A H 0.2820 0.4801 0.6754 0.069 Uiso 1 1 calc R . . . .
H20B H 0.2285 0.3724 0.6501 0.069 Uiso 1 1 calc R . . . .
C21 C 0.2058(2) 0.36895(16) 0.91484(11) 0.0452(5) Uani 1 1 d . . . . .
C22 C 0.0810(2) 0.3926(2) 0.91938(13) 0.0601(6) Uani 1 1 d . . . . .
H22 H 0.0291 0.4206 0.8836 0.072 Uiso 1 1 calc R . . . .
C23 C 0.0334(3) 0.3749(3) 0.97632(14) 0.0725(8) Uani 1 1 d . . . . .
H23 H -0.0501 0.3914 0.9785 0.087 Uiso 1 1 calc R . . . .
C24 C 0.1079(3) 0.3331(2) 1.03005(14) 0.0724(8) Uani 1 1 d . . . . .
H24 H 0.0757 0.3216 1.0684 0.087 Uiso 1 1 calc R . . . .
C25 C 0.2305(3) 0.3089(2) 1.02579(13) 0.0688(7) Uani 1 1 d . . . . .
H25 H 0.2816 0.2807 1.0618 0.083 Uiso 1 1 calc R . . . .
C26 C 0.2795(2) 0.3256(2) 0.96905(12) 0.0579(6) Uani 1 1 d . . . . .
H26 H 0.3626 0.3076 0.9671 0.069 Uiso 1 1 calc R . . . .
C27 C 0.43114(19) 0.38787(16) 0.85486(10) 0.0421(4) Uani 1 1 d . . . . .
C28 C 0.5012(2) 0.44228(19) 0.90605(11) 0.0523(5) Uani 1 1 d . . . . .
H28 H 0.4603 0.4806 0.9342 0.063 Uiso 1 1 calc R . . . .
C29 C 0.6316(2) 0.4393(2) 0.91500(12) 0.0586(6) Uani 1 1 d . . . . .
H29 H 0.6779 0.4765 0.9489 0.070 Uiso 1 1 calc R . . . .
C30 C 0.6933(2) 0.3817(2) 0.87409(13) 0.0623(7) Uani 1 1 d . . . . .
H30 H 0.7809 0.3790 0.8808 0.075 Uiso 1 1 calc R . . . .
C31 C 0.6251(2) 0.3283(2) 0.82335(13) 0.0619(6) Uani 1 1 d . . . . .
H31 H 0.6665 0.2898 0.7954 0.074 Uiso 1 1 calc R . . . .
C32 C 0.4952(2) 0.33174(18) 0.81384(11) 0.0512(5) Uani 1 1 d . . . . .
H32 H 0.4498 0.2957 0.7792 0.061 Uiso 1 1 calc R . . . .
P1 P 0.02484(5) 0.46428(4) 0.70563(2) 0.03849(14) Uani 1 1 d . . . . .
P2 P 0.25806(5) 0.38088(4) 0.83495(3) 0.04188(15) Uani 1 1 d . . . . .
H1A H 0.081(3) 0.276(2) 0.7128(14) 0.079(9) Uiso 1 1 d . . . . .
H1B H -0.082(3) 0.307(3) 0.6797(16) 0.092(10) Uiso 1 1 d . . . . .
H1C H -0.031(3) 0.311(3) 0.7661(17) 0.103(11) Uiso 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
B1 P1 1.941(3) . ?
B1 H1A 1.09(3) . ?
B1 H1B 1.07(3) . ?
B1 H1C 1.10(3) . ?
C1 H1 0.90(2) . ?
C1 C2 1.326(3) . ?
C1 P1 1.818(2) . ?
C2 C3 1.493(3) . ?
C2 P2 1.858(2) . ?
C3 C4 1.382(3) . ?
C3 C8 1.381(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.527(3) . ?
C9 C14 1.537(3) . ?
C9 P1 1.837(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.523(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.522(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.511(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.525(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9800 . ?
C15 C16 1.535(3) . ?
C15 C20 1.533(3) . ?
C15 P1 1.842(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.524(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.517(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.511(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.523(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.393(3) . ?
C21 C26 1.389(3) . ?
C21 P2 1.841(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(3) . ?
C27 C32 1.384(3) . ?
C27 P2 1.842(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(3) . ?
C32 H32 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
P1 B1 H1A 109.2(16) . . ?
P1 B1 H1B 99.4(19) . . ?
P1 B1 H1C 106(2) . . ?
H1A B1 H1B 116(2) . . ?
H1A B1 H1C 113(2) . . ?
H1B B1 H1C 112(2) . . ?
C2 C1 H1 115.9(14) . . ?
C2 C1 P1 132.09(17) . . ?
P1 C1 H1 111.9(13) . . ?
C1 C2 C3 118.05(18) . . ?
C1 C2 P2 122.13(16) . . ?
C3 C2 P2 119.79(14) . . ?
C4 C3 C2 119.65(18) . . ?
C8 C3 C2 121.93(19) . . ?
C8 C3 C4 118.4(2) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.5(2) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 H9 108.1 . . ?
C10 C9 C14 110.83(18) . . ?
C10 C9 P1 109.45(14) . . ?
C14 C9 H9 108.1 . . ?
C14 C9 P1 112.23(16) . . ?
P1 C9 H9 108.1 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.34(19) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.3(2) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 110.9(2) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.6(2) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C13 C14 C9 110.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 H15 106.9 . . ?
C16 C15 P1 114.61(15) . . ?
C20 C15 H15 106.9 . . ?
C20 C15 C16 110.27(18) . . ?
C20 C15 P1 110.76(15) . . ?
P1 C15 H15 106.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 110.9(2) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.5(2) . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 C17 110.8(2) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 C20 112.5(2) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C15 C20 H20A 109.4 . . ?
C15 C20 H20B 109.4 . . ?
C19 C20 C15 111.1(2) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 P2 118.46(17) . . ?
C26 C21 C22 117.8(2) . . ?
C26 C21 P2 123.30(18) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 P2 126.91(17) . . ?
C32 C27 C28 118.4(2) . . ?
C32 C27 P2 114.73(16) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.3(2) . . ?
C31 C32 H32 119.3 . . ?
C1 P1 B1 122.50(11) . . ?
C1 P1 C9 100.38(10) . . ?
C1 P1 C15 102.50(10) . . ?
C9 P1 B1 112.03(12) . . ?
C9 P1 C15 106.27(9) . . ?
C15 P1 B1 111.51(13) . . ?
C21 P2 C2 100.32(9) . . ?
C21 P2 C27 104.03(9) . . ?
C27 P2 C2 102.46(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 -78.9(3) . . . . ?
C1 C2 C3 C8 101.3(2) . . . . ?
C1 C2 P2 C21 -112.18(18) . . . . ?
C1 C2 P2 C27 140.81(18) . . . . ?
C2 C1 P1 B1 21.9(3) . . . . ?
C2 C1 P1 C9 146.6(2) . . . . ?
C2 C1 P1 C15 -104.0(2) . . . . ?
C2 C3 C4 C5 179.9(2) . . . . ?
C2 C3 C8 C7 179.7(2) . . . . ?
C3 C2 P2 C21 70.05(17) . . . . ?
C3 C2 P2 C27 -36.97(17) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C3 C8 C7 -0.2(3) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C6 C7 C8 C3 0.6(4) . . . . ?
C8 C3 C4 C5 -0.2(4) . . . . ?
C9 C10 C11 C12 55.7(3) . . . . ?
C10 C9 C14 C13 54.9(3) . . . . ?
C10 C9 P1 B1 61.56(19) . . . . ?
C10 C9 P1 C1 -70.00(17) . . . . ?
C10 C9 P1 C15 -176.42(15) . . . . ?
C10 C11 C12 C13 -56.1(3) . . . . ?
C11 C12 C13 C14 56.4(3) . . . . ?
C12 C13 C14 C9 -56.0(3) . . . . ?
C14 C9 C10 C11 -54.9(3) . . . . ?
C14 C9 P1 B1 -61.9(2) . . . . ?
C14 C9 P1 C1 166.51(16) . . . . ?
C14 C9 P1 C15 60.09(18) . . . . ?
C15 C16 C17 C18 -56.8(3) . . . . ?
C16 C15 C20 C19 -55.0(3) . . . . ?
C16 C15 P1 B1 166.93(17) . . . . ?
C16 C15 P1 C1 -60.30(17) . . . . ?
C16 C15 P1 C9 44.58(18) . . . . ?
C16 C17 C18 C19 55.6(3) . . . . ?
C17 C18 C19 C20 -54.9(3) . . . . ?
C18 C19 C20 C15 55.1(3) . . . . ?
C20 C15 C16 C17 56.1(3) . . . . ?
C20 C15 P1 B1 -67.53(19) . . . . ?
C20 C15 P1 C1 65.24(18) . . . . ?
C20 C15 P1 C9 170.12(16) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C21 C26 C25 -1.4(4) . . . . ?
C22 C21 P2 C2 55.3(2) . . . . ?
C22 C21 P2 C27 161.02(19) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C21 0.9(4) . . . . ?
C26 C21 C22 C23 1.1(4) . . . . ?
C26 C21 P2 C2 -133.0(2) . . . . ?
C26 C21 P2 C27 -27.2(2) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C27 C32 C31 0.7(3) . . . . ?
C28 C27 P2 C2 63.2(2) . . . . ?
C28 C27 P2 C21 -40.9(2) . . . . ?
C28 C29 C30 C31 1.2(4) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C30 C31 C32 C27 -0.4(4) . . . . ?
C32 C27 C28 C29 -0.1(3) . . . . ?
C32 C27 P2 C2 -117.18(17) . . . . ?
C32 C27 P2 C21 138.68(17) . . . . ?
P1 C1 C2 C3 173.87(16) . . . . ?
P1 C1 C2 P2 -3.9(3) . . . . ?
P1 C9 C10 C11 -179.24(17) . . . . ?
P1 C9 C14 C13 177.58(18) . . . . ?
P1 C15 C16 C17 -178.14(17) . . . . ?
P1 C15 C20 C19 177.08(19) . . . . ?
P2 C2 C3 C4 99.0(2) . . . . ?
P2 C2 C3 C8 -80.8(2) . . . . ?
P2 C21 C22 C23 173.3(2) . . . . ?
P2 C21 C26 C25 -173.2(2) . . . . ?
P2 C27 C28 C29 179.50(18) . . . . ?
P2 C27 C32 C31 -178.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.903
####################################################################### 
# 
# 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_202011238
_database_code_depnum_ccdc_archive 'CCDC 2098743'
loop_
_audit_author_name
_audit_author_address
c
;ZhengZhou University
China
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 Br2 Ni P2'
_chemical_formula_sum            'C32 H26 Br2 Ni P2'
_chemical_formula_weight         691.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N4Br1P1Ni1
_chemical_oxdiff_usercomment     r
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3876(2)
_cell_length_b                   16.9587(3)
_cell_length_c                   22.1402(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5777.55(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8110
_cell_measurement_theta_min      5.2030
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    5.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         3.993
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -21.00   1.00    1.50    --  -33.50 -37.00-120.00   26
  2  ω   -101.00 -15.00   1.00    1.50    --  -33.50 -57.00 -60.00   86
  3  ω   -104.00 -62.00   1.00    1.50    --  -33.50 -37.00-120.00   42
  4  ω    -61.00 -35.00   1.00    1.50    --  -33.50 178.00 -90.00   26
  5  ω     62.00  88.00   1.00    1.50    --   36.47 178.00  90.00   26
  6  ω     67.00 109.00   1.00    1.50    --   36.47 178.00 -30.00   42
  7  ω     58.00 109.00   1.00    1.50    --   36.47 178.00-150.00   51
  8  ω     68.00 108.00   1.00    1.50    --   36.47 178.00 -60.00   40
  9  ω     89.00 143.00   1.00    6.00    --  108.00  30.00   0.00   54
 10  ω     39.00 108.00   1.00    6.00    --  108.00 -45.00 150.00   69
 11  ω     46.00 107.00   1.00    6.00    --  108.00 -94.00 -90.00   61
 12  ω    153.00 178.00   1.00    6.00    --  108.00  30.00   0.00   25
 13  ω     66.00  98.00   1.00    6.00    --  108.00 -94.00  90.00   32
 14  ω    100.00 126.00   1.00    6.00    --  108.00 111.00   0.00   26
 15  ω     68.00 128.00   1.00    6.00    --  108.00 -61.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0486306000
_diffrn_orient_matrix_UB_12      0.0512610000
_diffrn_orient_matrix_UB_13      -0.0464708000
_diffrn_orient_matrix_UB_21      -0.0273371000
_diffrn_orient_matrix_UB_22      0.0747722000
_diffrn_orient_matrix_UB_23      0.0346010000
_diffrn_orient_matrix_UB_31      0.0831564000
_diffrn_orient_matrix_UB_32      -0.0053511000
_diffrn_orient_matrix_UB_33      0.0385494000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4109
_reflns_number_total             5159
_reflns_odcompleteness_completeness 99.84
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         0.362
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a 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),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32)
;
_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
Br1 Br 0.37099(3) 0.20960(3) 0.78757(2) 0.05424(13) Uani 1 1 d . . . . .
Br2 Br 0.37888(3) 0.32841(2) 0.66131(2) 0.05260(13) Uani 1 1 d . . . . .
Ni1 Ni 0.45086(3) 0.21835(3) 0.69817(2) 0.03024(13) Uani 1 1 d . . . . .
P1 P 0.51732(5) 0.11314(5) 0.72442(3) 0.03107(17) Uani 1 1 d . . . . .
P2 P 0.53284(5) 0.22235(4) 0.61980(3) 0.02845(16) Uani 1 1 d . . . . .
C1 C 0.4510(2) 0.02481(19) 0.71772(14) 0.0355(7) Uani 1 1 d . . . . .
C2 C 0.3646(2) 0.0312(2) 0.70099(16) 0.0456(8) Uani 1 1 d . . . . .
H2 H 0.3392 0.0807 0.6972 0.055 Uiso 1 1 calc R . . . .
C3 C 0.3159(3) -0.0356(3) 0.68988(19) 0.0576(10) Uani 1 1 d . . . . .
H3 H 0.2580 -0.0310 0.6786 0.069 Uiso 1 1 calc R . . . .
C4 C 0.3533(3) -0.1094(3) 0.6956(2) 0.0616(11) Uani 1 1 d . . . . .
H4 H 0.3204 -0.1544 0.6880 0.074 Uiso 1 1 calc R . . . .
C5 C 0.4385(3) -0.1164(2) 0.7123(2) 0.0607(11) Uani 1 1 d . . . . .
H5 H 0.4635 -0.1661 0.7159 0.073 Uiso 1 1 calc R . . . .
C6 C 0.4877(3) -0.0500(2) 0.72375(17) 0.0493(9) Uani 1 1 d . . . . .
H6 H 0.5455 -0.0552 0.7355 0.059 Uiso 1 1 calc R . . . .
C7 C 0.5714(2) 0.11206(19) 0.79719(14) 0.0348(7) Uani 1 1 d . . . . .
C8 C 0.5408(3) 0.0682(3) 0.84523(16) 0.0552(10) Uani 1 1 d . . . . .
H8 H 0.4920 0.0364 0.8405 0.066 Uiso 1 1 calc R . . . .
C9 C 0.5831(3) 0.0719(3) 0.90084(18) 0.0697(13) Uani 1 1 d . . . . .
H9 H 0.5629 0.0421 0.9332 0.084 Uiso 1 1 calc R . . . .
C10 C 0.6543(3) 0.1192(3) 0.90793(19) 0.0606(11) Uani 1 1 d . . . . .
H10 H 0.6820 0.1216 0.9452 0.073 Uiso 1 1 calc R . . . .
C11 C 0.6852(3) 0.1632(3) 0.8606(2) 0.0564(10) Uani 1 1 d . . . . .
H11 H 0.7335 0.1955 0.8658 0.068 Uiso 1 1 calc R . . . .
C12 C 0.6441(2) 0.1593(2) 0.80483(17) 0.0463(8) Uani 1 1 d . . . . .
H12 H 0.6654 0.1884 0.7725 0.056 Uiso 1 1 calc R . . . .
C13 C 0.5989(2) 0.31099(19) 0.61658(14) 0.0348(7) Uani 1 1 d . . . . .
C14 C 0.6721(2) 0.3160(2) 0.65290(16) 0.0418(8) Uani 1 1 d . . . . .
H14 H 0.6894 0.2727 0.6756 0.050 Uiso 1 1 calc R . . . .
C15 C 0.7193(3) 0.3852(3) 0.65541(19) 0.0558(10) Uani 1 1 d . . . . .
H15 H 0.7680 0.3887 0.6802 0.067 Uiso 1 1 calc R . . . .
C16 C 0.6945(3) 0.4489(2) 0.6213(2) 0.0630(12) Uani 1 1 d . . . . .
H16 H 0.7265 0.4954 0.6228 0.076 Uiso 1 1 calc R . . . .
C17 C 0.6229(3) 0.4440(2) 0.5849(2) 0.0587(11) Uani 1 1 d . . . . .
H17 H 0.6068 0.4873 0.5617 0.070 Uiso 1 1 calc R . . . .
C18 C 0.5741(3) 0.3758(2) 0.58224(17) 0.0468(9) Uani 1 1 d . . . . .
H18 H 0.5251 0.3732 0.5577 0.056 Uiso 1 1 calc R . . . .
C19 C 0.4831(2) 0.20907(18) 0.54625(13) 0.0330(7) Uani 1 1 d . . . . .
C20 C 0.5262(3) 0.2308(2) 0.49354(16) 0.0470(9) Uani 1 1 d . . . . .
H20 H 0.5794 0.2567 0.4960 0.056 Uiso 1 1 calc R . . . .
C21 C 0.4908(3) 0.2142(3) 0.43778(17) 0.0570(11) Uani 1 1 d . . . . .
H21 H 0.5197 0.2293 0.4027 0.068 Uiso 1 1 calc R . . . .
C22 C 0.4127(3) 0.1752(3) 0.43414(17) 0.0586(11) Uani 1 1 d . . . . .
H22 H 0.3883 0.1644 0.3966 0.070 Uiso 1 1 calc R . . . .
C23 C 0.3705(3) 0.1524(3) 0.48584(19) 0.0560(10) Uani 1 1 d . . . . .
H23 H 0.3183 0.1250 0.4831 0.067 Uiso 1 1 calc R . . . .
C24 C 0.4049(2) 0.1696(2) 0.54182(17) 0.0443(8) Uani 1 1 d . . . . .
H24 H 0.3753 0.1547 0.5766 0.053 Uiso 1 1 calc R . . . .
C25 C 0.6030(2) 0.0940(2) 0.67069(15) 0.0375(7) Uani 1 1 d . . . . .
H25 H 0.6412 0.0522 0.6766 0.045 Uiso 1 1 calc R . . . .
C26 C 0.6107(2) 0.14033(18) 0.62274(14) 0.0314(6) Uani 1 1 d . . . . .
C27 C 0.6668(2) 0.12237(19) 0.56990(14) 0.0358(7) Uani 1 1 d . . . . .
C28 C 0.6388(3) 0.0669(2) 0.52831(19) 0.0556(10) Uani 1 1 d . . . . .
H28 H 0.5865 0.0408 0.5344 0.067 Uiso 1 1 calc R . . . .
C29 C 0.6883(4) 0.0503(3) 0.47775(19) 0.0708(13) Uani 1 1 d . . . . .
H29 H 0.6688 0.0134 0.4498 0.085 Uiso 1 1 calc R . . . .
C30 C 0.7653(4) 0.0876(3) 0.46881(19) 0.0738(15) Uani 1 1 d . . . . .
H30 H 0.7981 0.0762 0.4346 0.089 Uiso 1 1 calc R . . . .
C31 C 0.7951(3) 0.1414(3) 0.5094(2) 0.0731(14) Uani 1 1 d . . . . .
H31 H 0.8482 0.1663 0.5031 0.088 Uiso 1 1 calc R . . . .
C32 C 0.7459(3) 0.1593(2) 0.56074(19) 0.0553(10) Uani 1 1 d . . . . .
H32 H 0.7662 0.1959 0.5886 0.066 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ni1 2.3346(6) . ?
Br2 Ni1 2.3187(6) . ?
Ni1 P1 2.1371(9) . ?
Ni1 P2 2.1463(9) . ?
P1 C1 1.819(3) . ?
P1 C7 1.814(3) . ?
P1 C25 1.805(3) . ?
P2 C13 1.816(3) . ?
P2 C19 1.813(3) . ?
P2 C26 1.837(3) . ?
C1 C2 1.384(5) . ?
C1 C6 1.396(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(5) . ?
C7 C12 1.385(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(5) . ?
C13 C18 1.389(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(5) . ?
C19 C24 1.381(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.326(4) . ?
C26 C27 1.486(4) . ?
C27 C28 1.385(5) . ?
C27 C32 1.383(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.358(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.399(5) . ?
C32 H32 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
Br2 Ni1 Br1 95.63(2) . . ?
P1 Ni1 Br1 88.18(3) . . ?
P1 Ni1 Br2 175.10(3) . . ?
P1 Ni1 P2 87.99(3) . . ?
P2 Ni1 Br1 175.44(3) . . ?
P2 Ni1 Br2 88.33(3) . . ?
C1 P1 Ni1 113.38(11) . . ?
C7 P1 Ni1 118.01(11) . . ?
C7 P1 C1 108.77(15) . . ?
C25 P1 Ni1 108.68(11) . . ?
C25 P1 C1 102.03(16) . . ?
C25 P1 C7 104.37(15) . . ?
C13 P2 Ni1 112.76(10) . . ?
C13 P2 C26 105.24(14) . . ?
C19 P2 Ni1 118.31(11) . . ?
C19 P2 C13 107.68(15) . . ?
C19 P2 C26 102.29(14) . . ?
C26 P2 Ni1 109.32(10) . . ?
C2 C1 P1 119.8(3) . . ?
C2 C1 C6 119.1(3) . . ?
C6 C1 P1 120.9(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 122.2(3) . . ?
C8 C7 C12 119.5(3) . . ?
C12 C7 P1 118.2(3) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(4) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.3(4) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P2 118.9(3) . . ?
C14 C13 C18 119.5(3) . . ?
C18 C13 P2 121.4(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.3(4) . . ?
C17 C18 H18 120.3 . . ?
C20 C19 P2 121.3(3) . . ?
C24 C19 P2 119.5(3) . . ?
C24 C19 C20 118.9(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
P1 C25 H25 120.4 . . ?
C26 C25 P1 119.1(2) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 P2 114.7(2) . . ?
C25 C26 C27 124.1(3) . . ?
C27 C26 P2 120.4(2) . . ?
C28 C27 C26 118.8(3) . . ?
C32 C27 C26 122.3(3) . . ?
C32 C27 C28 118.9(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(4) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 119.8(4) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?

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
Ni1 P1 C1 C2 -4.2(3) . . . . ?
Ni1 P1 C1 C6 169.8(3) . . . . ?
Ni1 P1 C7 C8 109.2(3) . . . . ?
Ni1 P1 C7 C12 -68.5(3) . . . . ?
Ni1 P1 C25 C26 -4.3(3) . . . . ?
Ni1 P2 C13 C14 77.4(3) . . . . ?
Ni1 P2 C13 C18 -97.6(3) . . . . ?
Ni1 P2 C19 C20 163.1(3) . . . . ?
Ni1 P2 C19 C24 -23.4(3) . . . . ?
Ni1 P2 C26 C25 0.4(3) . . . . ?
Ni1 P2 C26 C27 171.2(2) . . . . ?
P1 C1 C2 C3 173.5(3) . . . . ?
P1 C1 C6 C5 -173.1(3) . . . . ?
P1 C7 C8 C9 -177.6(4) . . . . ?
P1 C7 C12 C11 177.0(3) . . . . ?
P1 C25 C26 P2 2.5(4) . . . . ?
P1 C25 C26 C27 -168.0(3) . . . . ?
P2 C13 C14 C15 -174.4(3) . . . . ?
P2 C13 C18 C17 174.9(3) . . . . ?
P2 C19 C20 C21 174.4(3) . . . . ?
P2 C19 C24 C23 -173.7(3) . . . . ?
P2 C26 C27 C28 -93.3(4) . . . . ?
P2 C26 C27 C32 86.5(4) . . . . ?
C1 P1 C7 C8 -21.8(4) . . . . ?
C1 P1 C7 C12 160.5(3) . . . . ?
C1 P1 C25 C26 115.8(3) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C7 P1 C1 C2 129.2(3) . . . . ?
C7 P1 C1 C6 -56.8(3) . . . . ?
C7 P1 C25 C26 -131.0(3) . . . . ?
C7 C8 C9 C10 0.5(8) . . . . ?
C8 C7 C12 C11 -0.7(6) . . . . ?
C8 C9 C10 C11 -0.4(8) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
C10 C11 C12 C7 0.9(6) . . . . ?
C12 C7 C8 C9 0.0(6) . . . . ?
C13 P2 C19 C20 33.8(3) . . . . ?
C13 P2 C19 C24 -152.6(3) . . . . ?
C13 P2 C26 C25 121.8(3) . . . . ?
C13 P2 C26 C27 -67.4(3) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 C13 C18 C17 0.0(5) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C17 C18 C13 -0.6(6) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
C19 P2 C13 C14 -150.3(3) . . . . ?
C19 P2 C13 C18 34.7(3) . . . . ?
C19 P2 C26 C25 -125.8(3) . . . . ?
C19 P2 C26 C27 45.0(3) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C21 C22 C23 C24 1.4(7) . . . . ?
C22 C23 C24 C19 -1.1(6) . . . . ?
C24 C19 C20 C21 0.9(6) . . . . ?
C25 P1 C1 C2 -120.9(3) . . . . ?
C25 P1 C1 C6 53.2(3) . . . . ?
C25 P1 C7 C8 -130.1(3) . . . . ?
C25 P1 C7 C12 52.2(3) . . . . ?
C25 C26 C27 C28 76.6(5) . . . . ?
C25 C26 C27 C32 -103.6(4) . . . . ?
C26 P2 C13 C14 -41.7(3) . . . . ?
C26 P2 C13 C18 143.3(3) . . . . ?
C26 P2 C19 C20 -76.8(3) . . . . ?
C26 P2 C19 C24 96.7(3) . . . . ?
C26 C27 C28 C29 178.3(4) . . . . ?
C26 C27 C32 C31 -178.5(4) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C28 C27 C32 C31 1.3(6) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C30 C31 C32 -0.5(8) . . . . ?
C30 C31 C32 C27 -0.3(7) . . . . ?
C32 C27 C28 C29 -1.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.901
####################################################################### 
# 
# 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_202008135
_database_code_depnum_ccdc_archive 'CCDC 2098758'
loop_
_audit_author_name
_audit_author_address
d
;ZhengZhou University
China
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 O2 P2'
_chemical_formula_sum            'C30 H34 O2 P2'
_chemical_formula_weight         488.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H15N2O1S1P1
_chemical_oxdiff_usercomment     r
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1908(5)
_cell_length_b                   10.8041(7)
_cell_length_c                   13.8826(7)
_cell_angle_alpha                93.707(5)
_cell_angle_beta                 106.837(4)
_cell_angle_gamma                111.227(5)
_cell_volume                     1338.90(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6940
_cell_measurement_theta_min      4.4550
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.789
_exptl_absorpt_coefficient_mu    1.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9433
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.472
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -15.00   1.00    3.50    --  -33.50 -57.00 120.00   87
  2  ω    -62.00  36.00   1.00    3.50    --  -33.50  77.00 -30.00   98
  3  ω   -102.00 -15.00   1.00    3.50    --  -33.50 -57.00-150.00   87
  4  ω      8.00 106.00   1.00    3.50    --   36.47  77.00   0.00   98
  5  ω     -4.00  77.00   1.00    3.50    --   36.47 -99.00  60.00   81
  6  ω     -4.00  77.00   1.00    3.50    --   36.47 -99.00 -60.00   81
  7  ω     64.00 102.00   1.00    3.50    --   36.47  57.00  90.00   38
  8  ω     18.00  52.00   1.00    3.50    --   36.47  37.00   0.00   34
  9  ω     11.00  68.00   1.00    3.50    --   36.47 -99.00-150.00   57
 10  ω     45.00  76.00   1.00    3.50    --   36.47 -99.00  90.00   31
 11  ω     69.00 103.00   1.00    3.50    --   36.47  57.00 120.00   34
 12  ω     32.00  60.00   1.00    3.50    --   36.47  57.00 120.00   28
 13  ω     82.00 107.00   1.00    3.50    --   36.47  37.00   0.00   25
 14  ω     91.00 117.00   1.00   16.50    --  108.00  45.00  90.00   26
 15  ω     46.00  72.00   1.00   16.50    --  108.00 -94.00-150.00   26
 16  ω     41.00  77.00   1.00   16.50    --  108.00 -30.00  60.00   36
 17  ω     56.00 136.00   1.00   16.50    --  108.00 -77.00  90.00   80
 18  ω    153.00 178.00   1.00   16.50    --  108.00  30.00   0.00   25
 19  ω     85.00 137.00   1.00   16.50    --  108.00  30.00   0.00   52
 20  ω     38.00 101.00   1.00   16.50    --  108.00 -94.00  30.00   63
 21  ω     48.00  77.00   1.00   16.50    --  108.00 -94.00-120.00   29
 22  ω     87.00 112.00   1.00   16.50    --  108.00-111.00 120.00   25
 23  ω     39.00  69.00   1.00   16.50    --  108.00-111.00 120.00   30
 24  ω     77.00 110.00   1.00   16.50    --  108.00 -94.00-150.00   33
 25  ω     42.00  92.00   1.00   16.50    --  108.00 -30.00-180.00   50
 26  ω    130.00 166.00   1.00   16.50    --  108.00  45.00  90.00   36
 27  ω     51.00 107.00   1.00   16.50    --  108.00 -94.00 -60.00   56
 28  ω    145.00 172.00   1.00   16.50    --  108.00  30.00-180.00   27
 29  ω     86.00 112.00   1.00   16.50    --  108.00  30.00-180.00   26
 30  ω     82.00 133.00   1.00   16.50    --  108.00 -30.00  60.00   51
 31  ω    110.00 154.00   1.00   16.50    --  108.00 111.00-180.00   44
 32  ω     40.00 128.00   1.00   16.50    --  108.00 -45.00-120.00   88
 33  ω     88.00 178.00   1.00   16.50    --  108.00  45.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0280498000
_diffrn_orient_matrix_UB_12      -0.1490704000
_diffrn_orient_matrix_UB_13      0.0050398000
_diffrn_orient_matrix_UB_21      0.0899307000
_diffrn_orient_matrix_UB_22      -0.0001934000
_diffrn_orient_matrix_UB_23      -0.0720722000
_diffrn_orient_matrix_UB_31      0.1441712000
_diffrn_orient_matrix_UB_32      0.0453174000
_diffrn_orient_matrix_UB_33      0.0934118000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3694
_reflns_number_total             4768
_reflns_odcompleteness_completeness 99.62
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         0.417
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.020
_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)+(0.0867P)²+0.1694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
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),
 C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_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 0.4245(3) 0.7716(2) 0.23647(19) 0.0428(5) Uani 1 1 d . . . . .
C2 C 0.5774(3) 0.8203(3) 0.2557(2) 0.0558(7) Uani 1 1 d . . . . .
H2 H 0.6349 0.7837 0.2997 0.067 Uiso 1 1 calc R . . . .
C3 C 0.6448(3) 0.9237(3) 0.2093(3) 0.0650(8) Uani 1 1 d . . . . .
H3 H 0.7476 0.9565 0.2231 0.078 Uiso 1 1 calc R . . . .
C4 C 0.5621(4) 0.9776(3) 0.1436(2) 0.0660(8) Uani 1 1 d . . . . .
H4 H 0.6082 1.0466 0.1127 0.079 Uiso 1 1 calc R . . . .
C5 C 0.4102(4) 0.9293(4) 0.1233(3) 0.0687(8) Uani 1 1 d . . . . .
H5 H 0.3533 0.9654 0.0781 0.082 Uiso 1 1 calc R . . . .
C6 C 0.3413(3) 0.8268(3) 0.1700(2) 0.0578(7) Uani 1 1 d . . . . .
H6 H 0.2387 0.7952 0.1565 0.069 Uiso 1 1 calc R . . . .
C7 C 0.3731(3) 0.7098(3) 0.4274(2) 0.0466(6) Uani 1 1 d . . . . .
C8 C 0.3405(4) 0.8192(4) 0.4487(3) 0.0733(9) Uani 1 1 d . . . . .
H8 H 0.3101 0.8628 0.3964 0.088 Uiso 1 1 calc R . . . .
C9 C 0.3527(6) 0.8645(5) 0.5477(3) 0.1004(15) Uani 1 1 d . . . . .
H9 H 0.3314 0.9390 0.5622 0.120 Uiso 1 1 calc R . . . .
C10 C 0.3965(5) 0.7991(5) 0.6245(3) 0.0910(12) Uani 1 1 d . . . . .
H10 H 0.4014 0.8277 0.6906 0.109 Uiso 1 1 calc R . . . .
C11 C 0.4327(4) 0.6935(4) 0.6051(3) 0.0799(10) Uani 1 1 d . . . . .
H11 H 0.4658 0.6517 0.6580 0.096 Uiso 1 1 calc R . . . .
C12 C 0.4202(4) 0.6486(3) 0.5066(2) 0.0636(8) Uani 1 1 d . . . . .
H12 H 0.4439 0.5753 0.4932 0.076 Uiso 1 1 calc R . . . .
C13 C 0.1474(3) 0.5744(3) 0.2420(2) 0.0436(5) Uani 1 1 d . . . . .
H13 H 0.1142 0.6439 0.2338 0.052 Uiso 1 1 calc R . . . .
C14 C 0.0355(3) 0.4510(2) 0.20865(18) 0.0399(5) Uani 1 1 d . . . . .
C15 C -0.1199(3) 0.4434(3) 0.1828(2) 0.0454(6) Uani 1 1 d . . . . .
C16 C -0.1555(3) 0.5153(3) 0.2509(3) 0.0595(7) Uani 1 1 d . . . . .
H16 H -0.0837 0.5636 0.3137 0.071 Uiso 1 1 calc R . . . .
C17 C -0.2976(4) 0.5151(4) 0.2253(3) 0.0750(10) Uani 1 1 d . . . . .
H17 H -0.3211 0.5619 0.2719 0.090 Uiso 1 1 calc R . . . .
C18 C -0.4036(3) 0.4467(4) 0.1324(3) 0.0778(10) Uani 1 1 d . . . . .
H18 H -0.4977 0.4494 0.1148 0.093 Uiso 1 1 calc R . . . .
C19 C -0.3702(3) 0.3741(4) 0.0652(3) 0.0754(10) Uani 1 1 d . . . . .
H19 H -0.4422 0.3270 0.0021 0.090 Uiso 1 1 calc R . . . .
C20 C -0.2299(3) 0.3706(3) 0.0908(3) 0.0612(7) Uani 1 1 d . . . . .
H20 H -0.2095 0.3186 0.0457 0.073 Uiso 1 1 calc R . . . .
C21 C 0.1484(3) 0.2756(3) 0.3247(2) 0.0555(7) Uani 1 1 d . . . . .
H21 H 0.2523 0.3415 0.3465 0.067 Uiso 1 1 calc R . . . .
C22 C 0.0756(5) 0.3036(4) 0.4020(3) 0.0792(10) Uani 1 1 d . . . . .
H22A H 0.1130 0.3998 0.4280 0.095 Uiso 1 1 calc R . . . .
H22B H -0.0323 0.2682 0.3707 0.095 Uiso 1 1 calc R . . . .
C23 C 0.1201(8) 0.2316(7) 0.4852(4) 0.139(2) Uani 1 1 d . . . . .
H23A H 0.2102 0.2932 0.5391 0.167 Uiso 1 1 calc R . . . .
H23B H 0.0413 0.1971 0.5145 0.167 Uiso 1 1 calc R . . . .
C24 C 0.1465(8) 0.1204(6) 0.4415(5) 0.137(2) Uani 1 1 d . . . . .
H24A H 0.0688 0.0349 0.4401 0.165 Uiso 1 1 calc R . . . .
H24B H 0.2419 0.1223 0.4833 0.165 Uiso 1 1 calc R . . . .
C25 C 0.1468(4) 0.1336(4) 0.3348(3) 0.0756(10) Uani 1 1 d . . . . .
H25A H 0.0582 0.0642 0.2846 0.091 Uiso 1 1 calc R . . . .
H25B H 0.2346 0.1265 0.3253 0.091 Uiso 1 1 calc R . . . .
C26 C 0.1666(3) 0.2973(3) 0.1159(2) 0.0522(6) Uani 1 1 d . . . . .
H26 H 0.2621 0.3753 0.1471 0.063 Uiso 1 1 calc R . . . .
C27 C 0.1968(4) 0.1696(4) 0.0994(3) 0.0666(8) Uani 1 1 d . . . . .
H27A H 0.2912 0.1794 0.1487 0.080 Uiso 1 1 calc R . . . .
H27B H 0.1176 0.0909 0.1061 0.080 Uiso 1 1 calc R . . . .
C28 C 0.2020(4) 0.1565(4) -0.0087(3) 0.0773(10) Uani 1 1 d . . . . .
H28A H 0.3035 0.2016 -0.0084 0.093 Uiso 1 1 calc R . . . .
H28B H 0.1640 0.0621 -0.0404 0.093 Uiso 1 1 calc R . . . .
C29 C 0.1056(8) 0.2221(5) -0.0645(3) 0.122(2) Uani 1 1 d . . . . .
H29A H 0.1499 0.2720 -0.1106 0.147 Uiso 1 1 calc R . . . .
H29B H 0.0080 0.1537 -0.1049 0.147 Uiso 1 1 calc R . . . .
C30 C 0.0902(6) 0.3127(6) 0.0081(3) 0.1017(15) Uani 1 1 d . . . . .
H30A H -0.0148 0.2911 -0.0032 0.122 Uiso 1 1 calc R . . . .
H30B H 0.1362 0.4052 -0.0004 0.122 Uiso 1 1 calc R . . . .
O1 O 0.4170(2) 0.53554(19) 0.30095(15) 0.0534(5) Uani 1 1 d . . . . .
O2 O -0.0981(2) 0.17296(19) 0.15052(17) 0.0604(5) Uani 1 1 d . . . . .
P1 P 0.34762(6) 0.63496(6) 0.29920(5) 0.04078(18) Uani 1 1 d . . . . .
P2 P 0.05187(7) 0.28602(6) 0.19556(5) 0.04310(19) 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 1.387(4) . ?
C1 C6 1.381(4) . ?
C1 P1 1.810(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(4) . ?
C7 C12 1.377(4) . ?
C7 P1 1.812(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.354(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.344(3) . ?
C13 P1 1.803(2) . ?
C14 C15 1.489(3) . ?
C14 P2 1.851(2) . ?
C15 C16 1.391(4) . ?
C15 C20 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.367(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.541(5) . ?
C21 C25 1.544(4) . ?
C21 P2 1.811(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.488(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.456(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.498(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9800 . ?
C26 C27 1.535(4) . ?
C26 C30 1.525(5) . ?
C26 P2 1.808(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.516(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.483(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.440(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O1 P1 1.4823(19) . ?
O2 P2 1.4884(19) . ?

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 116.5(2) . . ?
C6 C1 C2 118.8(3) . . ?
C6 C1 P1 124.6(2) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 118.7(3) . . ?
C8 C7 P1 123.6(2) . . ?
C12 C7 P1 117.6(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C14 C13 H13 112.9 . . ?
C14 C13 P1 134.2(2) . . ?
P1 C13 H13 112.9 . . ?
C13 C14 C15 117.3(2) . . ?
C13 C14 P2 127.31(19) . . ?
C15 C14 P2 115.30(17) . . ?
C16 C15 C14 119.6(2) . . ?
C20 C15 C14 121.9(2) . . ?
C20 C15 C16 118.4(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.7(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 H21 109.0 . . ?
C22 C21 C25 104.0(3) . . ?
C22 C21 P2 112.6(2) . . ?
C25 C21 H21 109.0 . . ?
C25 C21 P2 113.2(2) . . ?
P2 C21 H21 109.0 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C23 C22 C21 103.8(4) . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C22 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 C22 108.3(4) . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C23 C24 C25 109.3(4) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C21 C25 H25A 110.9 . . ?
C21 C25 H25B 110.9 . . ?
C24 C25 C21 104.5(4) . . ?
C24 C25 H25A 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 H26 109.2 . . ?
C27 C26 P2 113.2(2) . . ?
C30 C26 H26 109.2 . . ?
C30 C26 C27 104.4(3) . . ?
C30 C26 P2 111.5(2) . . ?
P2 C26 H26 109.2 . . ?
C26 C27 H27A 110.8 . . ?
C26 C27 H27B 110.8 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 104.9(3) . . ?
C28 C27 H27A 110.8 . . ?
C28 C27 H27B 110.8 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 C27 105.3(3) . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C28 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 C28 109.5(4) . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C26 C30 H30A 110.0 . . ?
C26 C30 H30B 110.0 . . ?
C29 C30 C26 108.4(4) . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
C1 P1 C7 107.44(12) . . ?
C13 P1 C1 105.89(12) . . ?
C13 P1 C7 100.31(12) . . ?
O1 P1 C1 112.27(11) . . ?
O1 P1 C7 111.67(12) . . ?
O1 P1 C13 118.17(11) . . ?
C21 P2 C14 104.70(13) . . ?
C26 P2 C14 105.87(12) . . ?
C26 P2 C21 110.69(14) . . ?
O2 P2 C14 110.97(12) . . ?
O2 P2 C21 111.91(13) . . ?
O2 P2 C26 112.28(13) . . ?

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 -0.7(5) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C2 C1 P1 C7 83.7(2) . . . . ?
C2 C1 P1 C13 -169.8(2) . . . . ?
C2 C1 P1 O1 -39.5(2) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C1 P1 C7 -98.1(3) . . . . ?
C6 C1 P1 C13 8.5(3) . . . . ?
C6 C1 P1 O1 138.8(2) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C7 C12 C11 0.9(5) . . . . ?
C8 C7 P1 C1 46.1(3) . . . . ?
C8 C7 P1 C13 -64.3(3) . . . . ?
C8 C7 P1 O1 169.7(3) . . . . ?
C8 C9 C10 C11 2.2(8) . . . . ?
C9 C10 C11 C12 -2.3(7) . . . . ?
C10 C11 C12 C7 0.7(6) . . . . ?
C12 C7 C8 C9 -1.0(6) . . . . ?
C12 C7 P1 C1 -137.5(2) . . . . ?
C12 C7 P1 C13 112.1(2) . . . . ?
C12 C7 P1 O1 -13.9(3) . . . . ?
C13 C14 C15 C16 -47.7(4) . . . . ?
C13 C14 C15 C20 129.8(3) . . . . ?
C13 C14 P2 C21 62.2(3) . . . . ?
C13 C14 P2 C26 -54.8(3) . . . . ?
C13 C14 P2 O2 -176.9(2) . . . . ?
C14 C13 P1 C1 136.7(3) . . . . ?
C14 C13 P1 C7 -111.7(3) . . . . ?
C14 C13 P1 O1 9.8(3) . . . . ?
C14 C15 C16 C17 176.5(3) . . . . ?
C14 C15 C20 C19 -174.7(3) . . . . ?
C15 C14 P2 C21 -115.2(2) . . . . ?
C15 C14 P2 C26 127.8(2) . . . . ?
C15 C14 P2 O2 5.7(2) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
C16 C15 C20 C19 2.9(5) . . . . ?
C16 C17 C18 C19 2.1(6) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C15 -2.1(6) . . . . ?
C20 C15 C16 C17 -1.2(5) . . . . ?
C21 C22 C23 C24 -26.4(7) . . . . ?
C22 C21 C25 C24 -26.0(4) . . . . ?
C22 C21 P2 C14 51.2(3) . . . . ?
C22 C21 P2 C26 164.8(2) . . . . ?
C22 C21 P2 O2 -69.1(3) . . . . ?
C22 C23 C24 C25 10.1(8) . . . . ?
C23 C24 C25 C21 10.4(7) . . . . ?
C25 C21 C22 C23 32.0(5) . . . . ?
C25 C21 P2 C14 168.7(2) . . . . ?
C25 C21 P2 C26 -77.6(3) . . . . ?
C25 C21 P2 O2 48.4(3) . . . . ?
C26 C27 C28 C29 -27.6(4) . . . . ?
C27 C26 C30 C29 -12.0(5) . . . . ?
C27 C26 P2 C14 178.1(2) . . . . ?
C27 C26 P2 C21 65.2(3) . . . . ?
C27 C26 P2 O2 -60.7(3) . . . . ?
C27 C28 C29 C30 20.8(6) . . . . ?
C28 C29 C30 C26 -5.4(7) . . . . ?
C30 C26 C27 C28 24.2(4) . . . . ?
C30 C26 P2 C14 -64.5(3) . . . . ?
C30 C26 P2 C21 -177.4(3) . . . . ?
C30 C26 P2 O2 56.8(3) . . . . ?
P1 C1 C2 C3 179.0(2) . . . . ?
P1 C1 C6 C5 -178.2(2) . . . . ?
P1 C7 C8 C9 175.3(3) . . . . ?
P1 C7 C12 C11 -175.6(3) . . . . ?
P1 C13 C14 C15 169.2(2) . . . . ?
P1 C13 C14 P2 -8.1(4) . . . . ?
P2 C14 C15 C16 129.9(2) . . . . ?
P2 C14 C15 C20 -52.5(3) . . . . ?
P2 C21 C22 C23 154.9(4) . . . . ?
P2 C21 C25 C24 -148.5(4) . . . . ?
P2 C26 C27 C28 145.7(2) . . . . ?
P2 C26 C30 C29 -134.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.333
_oxdiff_exptl_absorpt_empirical_full_min 0.852
####################################################################### 
# 
# 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_202011239
_database_code_depnum_ccdc_archive 'CCDC 2098742'
loop_
_audit_author_name
_audit_author_address
b
;ZhengZhou University
China
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 O2 P2, H2 O'
_chemical_formula_sum            'C24 H32 O3 P2'
_chemical_formula_weight         430.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N4P2
_chemical_oxdiff_usercomment     r
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   22.8622(10)
_cell_length_b                   16.9970(9)
_cell_length_c                   5.9571(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2314.87(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2379
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8440
_cell_measurement_theta_min      3.8440
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8829
_diffrn_reflns_point_group_measured_fraction_full 0.752
_diffrn_reflns_point_group_measured_fraction_max 0.752
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.867
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  35.00   1.00    2.00    --  -33.50  77.00 150.00   39
  2  ω    -60.00 -27.00   1.00    2.00    --  -33.50  77.00 150.00   33
  3  ω   -101.00 -25.00   1.00    2.00    --  -33.50 -57.00-180.00   76
  4  ω    -78.00 -52.00   1.00    2.00    --  -33.50 -57.00  90.00   26
  5  ω    -27.00  43.00   1.00    2.00    --   36.47 -37.00-180.00   70
  6  ω    127.00 166.00   1.00    8.00    --  108.00  61.00  30.00   39
  7  ω     81.00 107.00   1.00    8.00    --  108.00 -94.00  90.00   26
  8  ω     44.00  75.00   1.00    8.00    --  108.00 -94.00 150.00   31
  9  ω    102.00 127.00   1.00    8.00    --  108.00 111.00 -60.00   25
 10  ω    108.00 175.00   1.00    8.00    --  108.00  30.00 120.00   67
 11  ω     39.00  76.00   1.00    8.00    --  108.00 -94.00-120.00   37
 12  ω     56.00 133.00   1.00    8.00    --  108.00 -30.00  90.00   77
 13  ω    -43.00   3.00   1.00    2.00    --  -33.50  19.00   0.00   46
 14  ω     46.00  72.00   1.00    2.00    --   36.47 -99.00 -90.00   26
 15  ω     82.00 107.00   1.00    2.00    --   36.47 178.00 -60.00   25
 16  ω      3.00  53.00   1.00    2.00    --   36.47 -57.00 120.00   50
 17  ω      4.00  36.00   1.00    2.00    --   36.47 -99.00 -90.00   32
 18  ω     60.00 111.00   1.00    3.00    --  108.00-111.00 120.00   51
 19  ω     47.00  76.00   1.00    3.00    --  108.00 -45.00-150.00   29
 20  ω    114.00 167.00   1.00    3.00    --  108.00 111.00  60.00   53
 21  ω     89.00 120.00   1.00    3.00    --  108.00  61.00-180.00   31
 22  ω     64.00 102.00   1.00    3.00    --  108.00 -61.00 120.00   38
 23  ω    -21.00   4.00   1.00    2.00    --  -33.50 -19.00  30.00   25
 24  ω     38.00  63.00   1.00    3.00    --  108.00 -94.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0633368000
_diffrn_orient_matrix_UB_12      -0.0299176000
_diffrn_orient_matrix_UB_13      -0.0238004000
_diffrn_orient_matrix_UB_21      0.0219336000
_diffrn_orient_matrix_UB_22      -0.0855046000
_diffrn_orient_matrix_UB_23      0.0158454000
_diffrn_orient_matrix_UB_31      -0.0072218000
_diffrn_orient_matrix_UB_32      0.0024346000
_diffrn_orient_matrix_UB_33      0.2569544000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.370
_reflns_Friedel_fraction_full    0.454
_reflns_Friedel_fraction_max     0.454
_reflns_number_gt                2237
_reflns_number_total             3106
_reflns_odcompleteness_completeness 99.84
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 478 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3106
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.123
_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)+(0.0853P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1697
_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 O(H,H) groups
2. Restrained distances
 C23-C22
 1.58 with sigma of 0.02
 C22-C21
 1.54 with sigma of 0.02
 C24-C20
 1.48 with sigma of 0.02
 C18-C17
 1.55 with sigma of 0.02
 C17-C16
 1.53 with sigma of 0.02
 C14-C13
 1.55 with sigma of 0.02
 C19-C15
 1.48 with sigma of 0.02
 C20-C21
 1.53 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3A) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) = Uanis(O3A)
4. Others
 Sof(O3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(1)
 Sof(O3)=Sof(H3A)=Sof(H3B)=FVAR(1)
5.a Riding coordinates:
 O3(H3A,H3B), O3A(H3AA,H3AB)
5.b Ternary CH refined with riding coordinates:
 C15(H15), C20(H20)
5.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C11(H11), C10(H10), C9(H9),
 C8(H8), C13(H13), C14(H14)
5.e Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C7(C12,C11,C10,C9,C8)
;
_atom_sites_solution_hydrogens   mixed
_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 0.84859(6) 0.59128(9) 0.2543(4) 0.0441(4) Uani 1 1 d . . . . .
P2 P 0.69430(6) 0.52768(10) 0.3421(4) 0.0469(5) Uani 1 1 d . . . . .
O1 O 0.8170(2) 0.5860(3) 0.0354(9) 0.0548(13) Uani 1 1 d . . . . .
O2 O 0.64325(19) 0.5015(3) 0.4795(10) 0.0599(15) Uani 1 1 d . . . . .
O3 O 0.5234(4) 0.5119(9) 0.510(3) 0.130(6) Uani 0.768(19) 1 d . U P A 1
H3A H 0.5025 0.4894 0.4117 0.195 Uiso 0.768(19) 1 d R . P A 1
H3B H 0.5584 0.5152 0.4634 0.195 Uiso 0.768(19) 1 d R . P A 1
O3A O 0.5245(12) 0.471(3) 0.332(11) 0.130(6) Uani 0.232(19) 1 d . U P A 2
H3AA H 0.5584 0.4587 0.2844 0.195 Uiso 0.232(19) 1 d R . P A 2
H3AB H 0.5032 0.4846 0.2214 0.195 Uiso 0.232(19) 1 d R . P A 2
C1 C 0.89681(18) 0.5073(2) 0.2970(9) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.9270(2) 0.4962(3) 0.4969(8) 0.062(2) Uani 1 1 d G . . . .
H2 H 0.9245 0.5335 0.6106 0.074 Uiso 1 1 calc R . . . .
C3 C 0.9611(2) 0.4292(3) 0.5269(9) 0.070(2) Uani 1 1 d G . . . .
H3 H 0.9813 0.4218 0.6606 0.084 Uiso 1 1 calc R . . . .
C4 C 0.9649(2) 0.3734(2) 0.3569(12) 0.075(3) Uani 1 1 d G . . . .
H4 H 0.9877 0.3287 0.3770 0.090 Uiso 1 1 calc R . . . .
C5 C 0.9346(2) 0.3846(3) 0.1570(10) 0.080(3) Uani 1 1 d G . . . .
H5 H 0.9372 0.3473 0.0433 0.096 Uiso 1 1 calc R . . . .
C6 C 0.9006(2) 0.4515(3) 0.1271(7) 0.064(2) Uani 1 1 d G . . . .
H6 H 0.8804 0.4590 -0.0067 0.077 Uiso 1 1 calc R . . . .
C7 C 0.89143(18) 0.6804(2) 0.2720(9) 0.0455(16) Uani 1 1 d . . . . .
C12 C 0.8875(2) 0.7325(3) 0.0928(8) 0.066(2) Uani 1 1 d G . . . .
H12 H 0.8653 0.7195 -0.0326 0.079 Uiso 1 1 calc R . . . .
C11 C 0.9167(3) 0.8042(3) 0.1011(10) 0.082(3) Uani 1 1 d G . . . .
H11 H 0.9141 0.8391 -0.0188 0.098 Uiso 1 1 calc R . . . .
C10 C 0.9499(2) 0.8237(2) 0.2885(12) 0.076(3) Uani 1 1 d G . . . .
H10 H 0.9694 0.8717 0.2941 0.091 Uiso 1 1 calc R . . . .
C9 C 0.9538(2) 0.7716(3) 0.4677(10) 0.078(3) Uani 1 1 d G . . . .
H9 H 0.9760 0.7847 0.5932 0.094 Uiso 1 1 calc R . . . .
C8 C 0.9246(2) 0.7000(3) 0.4594(8) 0.065(2) Uani 1 1 d G . . . .
H8 H 0.9272 0.6651 0.5793 0.078 Uiso 1 1 calc R . . . .
C13 C 0.8051(3) 0.5910(4) 0.5024(13) 0.0458(17) Uani 1 1 d D . . . .
H13 H 0.8235 0.6101 0.6305 0.055 Uiso 1 1 calc R . . . .
C14 C 0.7495(3) 0.5670(4) 0.5314(14) 0.0505(17) Uani 1 1 d D . . . .
H14 H 0.7366 0.5714 0.6789 0.061 Uiso 1 1 calc R . . . .
C15 C 0.6760(3) 0.6062(4) 0.1493(13) 0.0528(19) Uani 1 1 d D . . . .
H15 H 0.7096 0.6161 0.0510 0.063 Uiso 1 1 calc R . . . .
C16 C 0.6609(5) 0.6822(5) 0.275(2) 0.096(3) Uani 1 1 d D . . . .
H16A H 0.6465 0.6702 0.4242 0.115 Uiso 1 1 calc R . . . .
H16B H 0.6952 0.7153 0.2887 0.115 Uiso 1 1 calc R . . . .
C17 C 0.6144(5) 0.7233(6) 0.140(2) 0.110(4) Uani 1 1 d D . . . .
H17A H 0.5805 0.7336 0.2332 0.132 Uiso 1 1 calc R . . . .
H17B H 0.6291 0.7731 0.0841 0.132 Uiso 1 1 calc R . . . .
C18 C 0.5983(4) 0.6705(5) -0.0513(19) 0.090(3) Uani 1 1 d D . . . .
H18A H 0.6153 0.6897 -0.1900 0.108 Uiso 1 1 calc R . . . .
H18B H 0.5561 0.6686 -0.0689 0.108 Uiso 1 1 calc R . . . .
C19 C 0.6218(3) 0.5897(5) 0.0035(17) 0.065(2) Uani 1 1 d D . . . .
H19A H 0.6324 0.5616 -0.1321 0.079 Uiso 1 1 calc R . . . .
H19B H 0.5931 0.5590 0.0857 0.079 Uiso 1 1 calc R . . . .
C20 C 0.7287(3) 0.4475(4) 0.1930(13) 0.0497(19) Uani 1 1 d D . . . .
H20 H 0.7613 0.4686 0.1050 0.060 Uiso 1 1 calc R . . . .
C21 C 0.7521(4) 0.3836(4) 0.3491(18) 0.073(2) Uani 1 1 d D . . . .
H21A H 0.7901 0.3984 0.4079 0.088 Uiso 1 1 calc R . . . .
H21B H 0.7256 0.3754 0.4741 0.088 Uiso 1 1 calc R . . . .
C22 C 0.7567(4) 0.3104(5) 0.2094(19) 0.092(3) Uani 1 1 d D . . . .
H22A H 0.7456 0.2645 0.2963 0.111 Uiso 1 1 calc R . . . .
H22B H 0.7964 0.3033 0.1558 0.111 Uiso 1 1 calc R . . . .
C23 C 0.7155(5) 0.3221(5) 0.016(2) 0.104(4) Uani 1 1 d D . . . .
H23A H 0.7366 0.3180 -0.1250 0.125 Uiso 1 1 calc R . . . .
H23B H 0.6854 0.2818 0.0179 0.125 Uiso 1 1 calc R . . . .
C24 C 0.6879(4) 0.4021(4) 0.0350(16) 0.065(2) Uani 1 1 d D . . . .
H24A H 0.6488 0.3984 0.0976 0.077 Uiso 1 1 calc R . . . .
H24B H 0.6857 0.4275 -0.1105 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.494(5) . ?
P1 C1 1.821(4) . ?
P1 C7 1.807(3) . ?
P1 C13 1.781(7) . ?
P2 O2 1.493(5) . ?
P2 C14 1.819(7) . ?
P2 C15 1.809(8) . ?
P2 C20 1.806(7) . ?
O3 H3A 0.8498 . ?
O3 H3B 0.8495 . ?
O3A H3AA 0.8499 . ?
O3A H3AB 0.8500 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.348(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.532(11) . ?
C15 C19 1.540(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.502(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.499(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.509(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9800 . ?
C20 C21 1.527(10) . ?
C20 C24 1.533(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.501(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.503(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.503(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?

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 C1 111.6(3) . . ?
O1 P1 C7 111.3(3) . . ?
O1 P1 C13 117.0(3) . . ?
C7 P1 C1 108.7(2) . . ?
C13 P1 C1 102.7(3) . . ?
C13 P1 C7 104.9(3) . . ?
O2 P2 C14 108.1(4) . . ?
O2 P2 C15 112.8(3) . . ?
O2 P2 C20 112.6(3) . . ?
C15 P2 C14 106.4(3) . . ?
C20 P2 C14 106.3(3) . . ?
C20 P2 C15 110.2(4) . . ?
H3A O3 H3B 109.5 . . ?
H3AA O3A H3AB 109.5 . . ?
C2 C1 P1 121.8(3) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 P1 118.1(3) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 P1 117.0(3) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 P1 122.9(3) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
P1 C13 H13 115.3 . . ?
C14 C13 P1 129.3(6) . . ?
C14 C13 H13 115.3 . . ?
P2 C14 H14 113.3 . . ?
C13 C14 P2 133.4(7) . . ?
C13 C14 H14 113.3 . . ?
P2 C15 H15 109.0 . . ?
C16 C15 P2 111.4(6) . . ?
C16 C15 H15 109.0 . . ?
C16 C15 C19 104.2(6) . . ?
C19 C15 P2 114.2(5) . . ?
C19 C15 H15 109.0 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 C15 107.0(9) . . ?
C17 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
C16 C17 H17A 110.2 . . ?
C16 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 C16 107.6(8) . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C17 C18 H18A 110.3 . . ?
C17 C18 H18B 110.3 . . ?
C17 C18 C19 107.0(8) . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 H18A 110.3 . . ?
C19 C18 H18B 110.3 . . ?
C15 C19 H19A 110.9 . . ?
C15 C19 H19B 110.9 . . ?
C18 C19 C15 104.1(7) . . ?
C18 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 109.0 . . ?
P2 C20 H20 108.6 . . ?
C21 C20 P2 112.9(6) . . ?
C21 C20 H20 108.6 . . ?
C21 C20 C24 103.2(6) . . ?
C24 C20 P2 114.7(5) . . ?
C24 C20 H20 108.6 . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 C20 106.1(7) . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C21 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C21 C22 C23 105.8(7) . . ?
H22A C22 H22B 108.7 . . ?
C23 C22 H22A 110.6 . . ?
C23 C22 H22B 110.6 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 C22 108.9(7) . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C20 C24 H24A 110.9 . . ?
C20 C24 H24B 110.9 . . ?
C23 C24 C20 104.4(7) . . ?
C23 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?

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
O3 H3A O3 0.85 2.46 3.191(7) 144.2 2_664
O3 H3B O2 0.85 1.96 2.751(10) 155.5 .
O3A H3AA O2 0.85 2.38 2.90(3) 120.5 .
O3A H3AB O3A 0.85 2.52 3.33(3) 159.6 2_664

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 C1 C2 C3 176.7(4) . . . . ?
P1 C1 C6 C5 -176.9(3) . . . . ?
P1 C7 C12 C11 176.4(3) . . . . ?
P1 C7 C8 C9 -176.2(3) . . . . ?
P1 C13 C14 P2 -1.5(12) . . . . ?
P2 C15 C16 C17 -146.0(8) . . . . ?
P2 C15 C19 C18 153.3(7) . . . . ?
P2 C20 C21 C22 158.1(6) . . . . ?
P2 C20 C24 C23 -155.2(7) . . . . ?
O1 P1 C1 C2 -174.6(3) . . . . ?
O1 P1 C1 C6 2.2(4) . . . . ?
O1 P1 C7 C12 3.0(4) . . . . ?
O1 P1 C7 C8 179.3(3) . . . . ?
O1 P1 C13 C14 19.0(8) . . . . ?
O2 P2 C14 C13 172.3(7) . . . . ?
O2 P2 C15 C16 67.1(7) . . . . ?
O2 P2 C15 C19 -50.7(7) . . . . ?
O2 P2 C20 C21 -60.3(6) . . . . ?
O2 P2 C20 C24 57.6(7) . . . . ?
C1 P1 C7 C12 126.4(3) . . . . ?
C1 P1 C7 C8 -57.3(4) . . . . ?
C1 P1 C13 C14 -103.6(7) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 P1 C1 C2 62.3(4) . . . . ?
C7 P1 C1 C6 -120.9(3) . . . . ?
C7 P1 C13 C14 142.8(7) . . . . ?
C7 C12 C11 C10 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C13 P1 C1 C2 -48.4(4) . . . . ?
C13 P1 C1 C6 128.3(3) . . . . ?
C13 P1 C7 C12 -124.4(4) . . . . ?
C13 P1 C7 C8 51.9(4) . . . . ?
C14 P2 C15 C16 -51.3(7) . . . . ?
C14 P2 C15 C19 -169.1(6) . . . . ?
C14 P2 C20 C21 58.0(6) . . . . ?
C14 P2 C20 C24 175.9(6) . . . . ?
C15 P2 C14 C13 -66.3(8) . . . . ?
C15 P2 C20 C21 172.8(5) . . . . ?
C15 P2 C20 C24 -69.2(6) . . . . ?
C15 C16 C17 C18 4.6(13) . . . . ?
C16 C15 C19 C18 31.5(10) . . . . ?
C16 C17 C18 C19 15.6(13) . . . . ?
C17 C18 C19 C15 -29.3(11) . . . . ?
C19 C15 C16 C17 -22.4(11) . . . . ?
C20 P2 C14 C13 51.1(8) . . . . ?
C20 P2 C15 C16 -166.1(6) . . . . ?
C20 P2 C15 C19 76.1(6) . . . . ?
C20 C21 C22 C23 -22.1(11) . . . . ?
C21 C20 C24 C23 -31.9(10) . . . . ?
C21 C22 C23 C24 1.7(13) . . . . ?
C22 C23 C24 C20 19.1(12) . . . . ?
C24 C20 C21 C22 33.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.930
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# 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_202012305a
_database_code_depnum_ccdc_archive 'CCDC 2098768'
loop_
_audit_author_name
_audit_author_address
e
;ZhengZhou University
China
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 O P2 S'
_chemical_formula_sum            'C32 H38 O P2 S'
_chemical_formula_weight         532.62
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O3N2S1P1
_chemical_oxdiff_usercomment     r
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   11.5958(3)
_cell_length_b                   14.5588(3)
_cell_length_c                   18.0306(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.713(2)
_cell_angle_gamma                90
_cell_volume                     2930.18(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9570
_cell_measurement_theta_min      4.9850
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    2.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11219
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.766
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.871
_diffrn_reflns_theta_min         4.993
_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 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -53.00   1.00    4.00    --  -33.50 178.00   0.00   51
  2  ω     17.00  45.00   1.00    4.00    --   36.47  38.00-115.00   28
  3  ω      1.00  52.00   1.00    4.00    --   36.47 -99.00  30.00   51
  4  ω     65.00  91.00   1.00    4.00    --   36.47 178.00 -60.00   26
  5  ω     15.00  58.00   1.00    4.00    --   36.47  77.00-180.00   43
  6  ω     75.00 107.00   1.00    4.00    --   36.47  38.00-115.00   32
  7  ω    -28.00  -3.00   1.00    4.00    --   36.47 -37.00   0.00   25
  8  ω     26.00  52.00   1.00    4.00    --   36.47 -37.00   0.00   26
  9  ω     36.00  65.00   1.00    4.00    --   36.47  57.00 -30.00   29
 10  ω     46.00  77.00   1.00    4.00    --   36.47 -99.00  60.00   31
 11  ω     70.00 103.00   1.00    4.00    --   36.47  57.00 -30.00   33
 12  ω     67.00 101.00   1.00    4.00    --   36.47  77.00-180.00   34
 13  ω     39.00 134.00   1.00   11.50    --  108.00 -77.00-120.00   95
 14  ω    107.00 134.00   1.00   11.50    --  108.00 -30.00-150.00   27
 15  ω     38.00  63.00   1.00   11.50    --  108.00 -30.00-150.00   25
 16  ω     42.00  92.00   1.00   11.50    --  108.00 -94.00 150.00   50
 17  ω     75.00 106.00   1.00   11.50    --  108.00-111.00-120.00   31
 18  ω     83.00 109.00   1.00   11.50    --  108.00-111.00 -30.00   26
 19  ω    100.00 143.00   1.00   11.50    --  108.00  61.00-120.00   43
 20  ω     57.00 105.00   1.00   11.50    --  108.00 178.00 -90.00   48
 21  ω    101.00 159.00   1.00   11.50    --  108.00 111.00  60.00   58
 22  ω     83.00 172.00   1.00   11.50    --  108.00  77.00   0.00   89
 23  ω    -39.00 -13.00   1.00    1.00    --    0.00 -57.00  30.00   26
 24  ω    -55.00  -9.00   1.00    2.00    --  -33.50 -77.00 150.00   46
 25  ω    -32.00   4.00   1.00    2.00    --   36.47 -57.00 -30.00   36
 26  ω     41.00 104.00   1.00    2.00    --   36.47  57.00  60.00   63
 27  ω     76.00 102.00   1.00    2.00    --   36.47 178.00-180.00   26
 28  ω      6.00  75.00   1.00    2.00    --   36.47 -99.00 -60.00   69
 29  ω     29.00  91.00   1.00    2.00    --   36.47  57.00 150.00   62
 30  ω     81.00 112.00   1.00    8.00    --  108.00-111.00  30.00   31
 31  ω     47.00  73.00   1.00    8.00    --  108.00-111.00  30.00   26
 32  ω     89.00 163.00   1.00    8.00    --  108.00  61.00-180.00   74
 33  ω    143.00 169.00   1.00    8.00    --  108.00  77.00 -30.00   26
 34  ω     71.00 106.00   1.00    8.00    --  108.00 -94.00  90.00   35
 35  ω     81.00 121.00   1.00    8.00    --  108.00  77.00 -30.00   40
 36  ω     40.00  69.00   1.00    8.00    --  108.00 -94.00  30.00   29
 37  ω     89.00 131.00   1.00    8.00    --  108.00  45.00  90.00   42
 38  ω     90.00 172.00   1.00    8.00    --  108.00  61.00 -90.00   82
 39  ω    147.00 173.00   1.00    8.00    --  108.00  30.00  30.00   26
 40  ω     88.00 114.00   1.00    8.00    --  108.00  30.00  30.00   26
 41  ω     40.00  73.00   1.00    8.00    --  108.00 -94.00-150.00   33
 42  ω     54.00 119.00   1.00    8.00    --  108.00 -61.00   0.00   65
 43  ω    -57.00 -32.00   1.00    2.00    --  -33.50 178.00 -90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1332791000
_diffrn_orient_matrix_UB_12      0.0173306000
_diffrn_orient_matrix_UB_13      -0.0404088000
_diffrn_orient_matrix_UB_21      0.0212395000
_diffrn_orient_matrix_UB_22      0.1043200000
_diffrn_orient_matrix_UB_23      0.0093091000
_diffrn_orient_matrix_UB_31      0.0288413000
_diffrn_orient_matrix_UB_32      0.0034406000
_diffrn_orient_matrix_UB_33      -0.0784938000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.545
_reflns_Friedel_fraction_full    0.560
_reflns_Friedel_fraction_max     0.542
_reflns_number_gt                4101
_reflns_number_total             4341
_reflns_odcompleteness_completeness 99.93
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1299 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.137
_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)+(0.0643P)²+0.8825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 P1-C15
 1.84 with sigma of 0.02
 P1-C15A
 1.84 with sigma of 0.02
 C32-C31
 1.54 with sigma of 0.02
 C29-C30
 1.54 with sigma of 0.02
 C32A-C31A
 1.54 with sigma of 0.02
 C32A-C27A
 1.54 with sigma of 0.02
 C30A-C29A
 1.54 with sigma of 0.02
 C30A-C31A
 1.54 with sigma of 0.02
 C31-C30
 1.8 with sigma of 0.02
 C27A-C28A
 1.54 with sigma of 0.02
 C27-C28
 1.75 with sigma of 0.02
 C27-C32
 1.64 with sigma of 0.02
 C28A-C29A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17A)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C20A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15A) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31A) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) = Uanis(C15A)
Uanis(C20) = Uanis(C20A)
Uanis(C19) = Uanis(C19A)
Uanis(C18) = Uanis(C18A)
Uanis(C17) = Uanis(C17A)
Uanis(C16) = Uanis(C16A)
Uanis(C27) = Uanis(C27A)
Uanis(C28) = Uanis(C28A)
Uanis(C29) = Uanis(C29A)
Uanis(C32) = Uanis(C32A)
Uanis(C31) = Uanis(C31A)
Uanis(C30) = Uanis(C30A)
4. Others
 Sof(C15A)=Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=
 Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(H16A)=1-FVAR(1)
 Sof(C15)=Sof(C20)=Sof(H20)=Sof(C19)=Sof(H19)=Sof(C18)=Sof(H18)=Sof(C17)=
 Sof(H17)=Sof(C16)=Sof(H16)=FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=
 Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(2)
 Sof(C27)=Sof(H27)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C27(H27), C27A(H27A)
5.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C32(H32A,H32B), C28(H28A,H28B), C29(H29A,H29B), C31(H31A,H31B),
 C30(H30A,H30B), C28A(H28C,H28D), C29A(H29C,H29D), C32A(H32C,H32D), C31A(H31C,
 H31D), C30A(H30C,H30D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C20A(H20A), C19A(H19A), C18A(H18A), C17A(H17A), C16A(H16A),
  C20(H20), C19(H19), C18(H18), C17(H17), C16(H16)
5.d Fitted hexagon refined as free rotating group:
 C15A(C20A,C19A,C18A,C17A,C16A), C15(C20,C19,C18,C17,C16)
;
_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
S1 S 1.04557(11) 0.35928(9) 0.34790(6) 0.0676(3) Uani 1 1 d . . . . .
P1 P 0.96757(7) 0.33268(6) 0.42836(5) 0.0424(2) Uani 1 1 d D . . . .
P2 P 0.69958(9) 0.47382(8) 0.34894(6) 0.0566(3) Uani 1 1 d . . . . .
O1 O 0.7098(3) 0.3972(2) 0.29761(17) 0.0697(8) Uani 1 1 d . . . . .
C1 C 0.8240(4) 0.4889(3) 0.4341(2) 0.0571(10) Uani 1 1 d . . . . .
H1 H 0.8194 0.5432 0.4604 0.069 Uiso 1 1 calc R . . . .
C2 C 0.9204(4) 0.4390(2) 0.46729(19) 0.0459(8) Uani 1 1 d . . . . .
C3 C 1.0048(4) 0.4758(2) 0.5394(2) 0.0494(8) Uani 1 1 d . . . . .
C4 C 0.9605(5) 0.4988(3) 0.6012(3) 0.0670(12) Uani 1 1 d . . . . .
H4 H 0.8800 0.4893 0.5982 0.080 Uiso 1 1 calc R . . . .
C5 C 1.0365(7) 0.5362(4) 0.6674(3) 0.0870(18) Uani 1 1 d . . . . .
H5 H 1.0067 0.5517 0.7087 0.104 Uiso 1 1 calc R . . . .
C6 C 1.1538(7) 0.5502(4) 0.6724(3) 0.092(2) Uani 1 1 d . . . . .
H6 H 1.2042 0.5753 0.7169 0.110 Uiso 1 1 calc R . . . .
C7 C 1.1985(6) 0.5272(4) 0.6116(4) 0.0881(18) Uani 1 1 d . . . . .
H7 H 1.2792 0.5367 0.6154 0.106 Uiso 1 1 calc R . . . .
C8 C 1.1240(4) 0.4895(3) 0.5440(3) 0.0655(11) Uani 1 1 d . . . . .
H8 H 1.1545 0.4740 0.5030 0.079 Uiso 1 1 calc R . . . .
C9 C 1.0697(3) 0.2766(2) 0.5115(2) 0.0466(8) Uani 1 1 d . . . . .
C10 C 1.1827(4) 0.2524(3) 0.5074(3) 0.0555(9) Uani 1 1 d . . . . .
H10 H 1.2066 0.2655 0.4633 0.067 Uiso 1 1 calc R . . . .
C11 C 1.2608(4) 0.2081(3) 0.5693(3) 0.0706(13) Uani 1 1 d . . . . .
H11 H 1.3373 0.1925 0.5666 0.085 Uiso 1 1 calc R . . . .
C12 C 1.2268(5) 0.1875(3) 0.6339(3) 0.0789(16) Uani 1 1 d . . . . .
H12 H 1.2793 0.1571 0.6748 0.095 Uiso 1 1 calc R . . . .
C13 C 1.1139(5) 0.2119(4) 0.6383(3) 0.0779(14) Uani 1 1 d . . . . .
H13 H 1.0908 0.1984 0.6826 0.093 Uiso 1 1 calc R . . . .
C14 C 1.0353(4) 0.2558(3) 0.5782(2) 0.0624(10) Uani 1 1 d . . . . .
H14 H 0.9593 0.2717 0.5818 0.075 Uiso 1 1 calc R . . . .
C15A C 0.8510(11) 0.2502(10) 0.3985(8) 0.051(2) Uani 0.527(13) 1 d D U P A 2
C20A C 0.8374(11) 0.2104(10) 0.3266(8) 0.062(2) Uani 0.527(13) 1 d G U P A 2
H20A H 0.8903 0.2251 0.2978 0.074 Uiso 0.527(13) 1 calc R . P A 2
C19A C 0.7448(10) 0.1486(8) 0.2977(6) 0.077(3) Uani 0.527(13) 1 d G U P A 2
H19A H 0.7357 0.1219 0.2496 0.092 Uiso 0.527(13) 1 calc R . P A 2
C18A C 0.6657(8) 0.1265(7) 0.3408(7) 0.081(3) Uani 0.527(13) 1 d G U P A 2
H18A H 0.6038 0.0851 0.3215 0.097 Uiso 0.527(13) 1 calc R . P A 2
C17A C 0.6793(10) 0.1663(9) 0.4128(7) 0.086(3) Uani 0.527(13) 1 d G U P A 2
H17A H 0.6264 0.1516 0.4416 0.103 Uiso 0.527(13) 1 calc R . P A 2
C16A C 0.7719(12) 0.2282(9) 0.4416(6) 0.067(2) Uani 0.527(13) 1 d G U P A 2
H16A H 0.7810 0.2548 0.4897 0.081 Uiso 0.527(13) 1 calc R . P A 2
C15 C 0.8318(13) 0.2604(11) 0.4030(10) 0.051(2) Uani 0.473(13) 1 d D U P A 1
C20 C 0.8063(12) 0.2078(11) 0.3362(8) 0.062(2) Uani 0.473(13) 1 d G U P A 1
H20 H 0.8513 0.2151 0.3011 0.074 Uiso 0.473(13) 1 calc R . P A 1
C19 C 0.7135(11) 0.1441(9) 0.3220(7) 0.077(3) Uani 0.473(13) 1 d G U P A 1
H19 H 0.6965 0.1089 0.2773 0.092 Uiso 0.473(13) 1 calc R . P A 1
C18 C 0.6462(10) 0.1331(8) 0.3745(8) 0.081(3) Uani 0.473(13) 1 d G U P A 1
H18 H 0.5842 0.0905 0.3650 0.097 Uiso 0.473(13) 1 calc R . P A 1
C17 C 0.6717(12) 0.1857(10) 0.4413(7) 0.086(3) Uani 0.473(13) 1 d G U P A 1
H17 H 0.6267 0.1784 0.4765 0.103 Uiso 0.473(13) 1 calc R . P A 1
C16 C 0.7645(14) 0.2494(11) 0.4556(8) 0.067(2) Uani 0.473(13) 1 d G U P A 1
H16 H 0.7816 0.2846 0.5003 0.081 Uiso 0.473(13) 1 calc R . P A 1
C21 C 0.6934(5) 0.5848(3) 0.3007(3) 0.0662(12) Uani 1 1 d . . . . .
H21 H 0.6860 0.6335 0.3367 0.079 Uiso 1 1 calc R . . . .
C22 C 0.5835(6) 0.5878(4) 0.2306(3) 0.0890(18) Uani 1 1 d . . . . .
H22A H 0.5112 0.5850 0.2478 0.107 Uiso 1 1 calc R . . . .
H22B H 0.5843 0.5347 0.1983 0.107 Uiso 1 1 calc R . . . .
C23 C 0.5823(9) 0.6758(5) 0.1834(4) 0.127(3) Uani 1 1 d . . . . .
H23A H 0.5150 0.6739 0.1377 0.153 Uiso 1 1 calc R . . . .
H23B H 0.5718 0.7286 0.2138 0.153 Uiso 1 1 calc R . . . .
C24 C 0.6975(11) 0.6865(5) 0.1599(4) 0.129(3) Uani 1 1 d . . . . .
H24A H 0.7052 0.6362 0.1263 0.154 Uiso 1 1 calc R . . . .
H24B H 0.6952 0.7435 0.1316 0.154 Uiso 1 1 calc R . . . .
C25 C 0.8042(10) 0.6872(6) 0.2300(5) 0.132(3) Uani 1 1 d . . . . .
H25A H 0.8000 0.7404 0.2615 0.158 Uiso 1 1 calc R . . . .
H25B H 0.8774 0.6913 0.2139 0.158 Uiso 1 1 calc R . . . .
C26 C 0.8063(6) 0.5991(5) 0.2775(4) 0.0955(18) Uani 1 1 d . . . . .
H26A H 0.8192 0.5468 0.2475 0.115 Uiso 1 1 calc R . . . .
H26B H 0.8731 0.6023 0.3235 0.115 Uiso 1 1 calc R . . . .
C27 C 0.5780(14) 0.4649(10) 0.3875(9) 0.095(4) Uani 0.692(7) 1 d D U P B 1
H27 H 0.6195 0.4229 0.4286 0.113 Uiso 0.692(7) 1 calc R . P B 1
C32 C 0.4848(7) 0.3973(6) 0.3521(5) 0.0795(19) Uani 0.692(7) 1 d D . P B 1
H32A H 0.4464 0.4178 0.3001 0.095 Uiso 0.692(7) 1 calc R . P B 1
H32B H 0.5245 0.3397 0.3478 0.095 Uiso 0.692(7) 1 calc R . P B 1
C28 C 0.5498(9) 0.5308(6) 0.4410(6) 0.079(3) Uani 0.692(7) 1 d D . P B 1
H28A H 0.5064 0.5815 0.4112 0.095 Uiso 0.692(7) 1 calc R . P B 1
H28B H 0.6247 0.5553 0.4729 0.095 Uiso 0.692(7) 1 calc R . P B 1
C29 C 0.4744(10) 0.4949(7) 0.4960(5) 0.080(2) Uani 0.692(7) 1 d D . P B 1
H29A H 0.5290 0.4720 0.5430 0.096 Uiso 0.692(7) 1 calc R . P B 1
H29B H 0.4307 0.5461 0.5096 0.096 Uiso 0.692(7) 1 calc R . P B 1
C31 C 0.3906(10) 0.3784(9) 0.3900(8) 0.117(3) Uani 0.692(7) 1 d D U P B 1
H31A H 0.3149 0.3930 0.3531 0.140 Uiso 0.692(7) 1 calc R . P B 1
H31B H 0.3907 0.3125 0.3984 0.140 Uiso 0.692(7) 1 calc R . P B 1
C30 C 0.3886(12) 0.4214(10) 0.4617(9) 0.129(5) Uani 0.692(7) 1 d D . P B 1
H30A H 0.3984 0.3730 0.4999 0.155 Uiso 0.692(7) 1 calc R . P B 1
H30B H 0.3088 0.4464 0.4548 0.155 Uiso 0.692(7) 1 calc R . P B 1
C27A C 0.551(4) 0.468(2) 0.3856(18) 0.095(4) Uani 0.308(7) 1 d D U P B 2
H27A H 0.4784 0.4955 0.3524 0.113 Uiso 0.308(7) 1 calc R . P B 2
C28A C 0.5836(19) 0.4933(14) 0.4703(14) 0.079(3) Uani 0.308(7) 1 d D . P B 2
H28C H 0.6350 0.5469 0.4827 0.095 Uiso 0.308(7) 1 calc R . P B 2
H28D H 0.6162 0.4426 0.5044 0.095 Uiso 0.308(7) 1 calc R . P B 2
C29A C 0.442(2) 0.5152(17) 0.4642(13) 0.080(2) Uani 0.308(7) 1 d D . P B 2
H29C H 0.4303 0.5685 0.4937 0.096 Uiso 0.308(7) 1 calc R . P B 2
H29D H 0.3916 0.5189 0.4116 0.096 Uiso 0.308(7) 1 calc R . P B 2
C32A C 0.5407(15) 0.3662(13) 0.4126(12) 0.0795(19) Uani 0.308(7) 1 d D . P B 2
H32C H 0.5339 0.3253 0.3692 0.095 Uiso 0.308(7) 1 calc R . P B 2
H32D H 0.6136 0.3504 0.4517 0.095 Uiso 0.308(7) 1 calc R . P B 2
C31A C 0.435(2) 0.351(2) 0.4450(18) 0.117(3) Uani 0.308(7) 1 d D U P B 2
H31C H 0.4420 0.2917 0.4707 0.140 Uiso 0.308(7) 1 calc R . P B 2
H31D H 0.3610 0.3509 0.4036 0.140 Uiso 0.308(7) 1 calc R . P B 2
C30A C 0.432(3) 0.4274(18) 0.5021(18) 0.129(5) Uani 0.308(7) 1 d D . P B 2
H30C H 0.3569 0.4252 0.5167 0.155 Uiso 0.308(7) 1 calc R . P B 2
H30D H 0.4974 0.4205 0.5482 0.155 Uiso 0.308(7) 1 calc R . P B 2


_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
S1 P1 1.9450(13) . ?
P1 C2 1.843(4) . ?
P1 C9 1.832(4) . ?
P1 C15A 1.779(7) . ?
P1 C15 1.845(8) . ?
P2 O1 1.475(3) . ?
P2 C1 1.813(4) . ?
P2 C21 1.827(5) . ?
P2 C27 1.738(15) . ?
P2 C27A 2.01(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.331(6) . ?
C2 C3 1.499(5) . ?
C3 C4 1.389(6) . ?
C3 C8 1.376(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 C14 1.399(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(6) . ?
C14 H14 0.9300 . ?
C15A C20A 1.3900 . ?
C15A C16A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C15 C20 1.3900 . ?
C15 C16 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C21 H21 0.9800 . ?
C21 C22 1.533(6) . ?
C21 C26 1.493(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.536(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.516(13) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.510(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.538(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C32 1.473(14) . ?
C27 C28 1.460(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.464(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.577(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.478(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.443(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C27A H27A 0.9800 . ?
C27A C28A 1.52(2) . ?
C27A C32A 1.57(2) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A C29A 1.65(2) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.47(2) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C31A 1.51(2) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C31A C30A 1.53(2) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?

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 P1 S1 111.28(13) . . ?
C2 P1 C15 104.6(6) . . ?
C9 P1 S1 111.79(14) . . ?
C9 P1 C2 104.79(16) . . ?
C9 P1 C15 105.5(6) . . ?
C15A P1 S1 112.2(5) . . ?
C15A P1 C2 113.7(6) . . ?
C15A P1 C9 102.5(6) . . ?
C15 P1 S1 117.8(5) . . ?
O1 P2 C1 116.27(19) . . ?
O1 P2 C21 111.7(2) . . ?
O1 P2 C27 113.9(5) . . ?
O1 P2 C27A 113.3(9) . . ?
C1 P2 C21 102.5(2) . . ?
C1 P2 C27A 106.4(10) . . ?
C21 P2 C27A 105.6(10) . . ?
C27 P2 C1 102.4(5) . . ?
C27 P2 C21 109.0(6) . . ?
P2 C1 H1 113.1 . . ?
C2 C1 P2 133.9(3) . . ?
C2 C1 H1 113.1 . . ?
C1 C2 P1 126.0(3) . . ?
C1 C2 C3 117.8(3) . . ?
C3 C2 P1 116.0(3) . . ?
C4 C3 C2 119.0(4) . . ?
C8 C3 C2 120.9(4) . . ?
C8 C3 C4 120.0(4) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(5) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 118.8(5) . . ?
C3 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C9 P1 118.9(3) . . ?
C10 C9 C14 119.2(4) . . ?
C14 C9 P1 121.9(3) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C20A C15A P1 116.6(8) . . ?
C20A C15A C16A 120.0 . . ?
C16A C15A P1 123.3(8) . . ?
C15A C20A H20A 120.0 . . ?
C19A C20A C15A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C20 C15 P1 119.7(8) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 P1 119.7(8) . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
P2 C21 H21 108.9 . . ?
C22 C21 P2 109.5(4) . . ?
C22 C21 H21 108.9 . . ?
C26 C21 P2 109.4(4) . . ?
C26 C21 H21 108.9 . . ?
C26 C21 C22 111.2(5) . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.2(6) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 C22 111.4(6) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.5(7) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C24 C25 C26 110.3(7) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C21 C26 C25 112.9(6) . . ?
C21 C26 H26A 109.0 . . ?
C21 C26 H26B 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
P2 C27 H27 93.6 . . ?
C32 C27 P2 117.1(9) . . ?
C32 C27 H27 93.6 . . ?
C28 C27 P2 124.5(9) . . ?
C28 C27 H27 93.6 . . ?
C28 C27 C32 117.2(11) . . ?
C27 C32 H32A 107.7 . . ?
C27 C32 H32B 107.7 . . ?
H32A C32 H32B 107.1 . . ?
C31 C32 C27 118.4(9) . . ?
C31 C32 H32A 107.7 . . ?
C31 C32 H32B 107.7 . . ?
C27 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
C27 C28 C29 117.3(9) . . ?
H28A C28 H28B 107.2 . . ?
C29 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.8(8) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C32 C31 H31A 106.8 . . ?
C32 C31 H31B 106.8 . . ?
H31A C31 H31B 106.6 . . ?
C30 C31 C32 122.1(8) . . ?
C30 C31 H31A 106.8 . . ?
C30 C31 H31B 106.8 . . ?
C29 C30 H30A 107.1 . . ?
C29 C30 H30B 107.1 . . ?
C31 C30 C29 121.1(9) . . ?
C31 C30 H30A 107.1 . . ?
C31 C30 H30B 107.1 . . ?
H30A C30 H30B 106.8 . . ?
P2 C27A H27A 116.9 . . ?
C28A C27A P2 109(2) . . ?
C28A C27A H27A 116.9 . . ?
C28A C27A C32A 86.5(17) . . ?
C32A C27A P2 107(2) . . ?
C32A C27A H27A 116.9 . . ?
C27A C28A H28C 113.6 . . ?
C27A C28A H28D 113.6 . . ?
C27A C28A C29A 91(2) . . ?
H28C C28A H28D 110.8 . . ?
C29A C28A H28C 113.6 . . ?
C29A C28A H28D 113.6 . . ?
C28A C29A H29C 113.6 . . ?
C28A C29A H29D 113.6 . . ?
H29C C29A H29D 110.9 . . ?
C30A C29A C28A 90.4(19) . . ?
C30A C29A H29C 113.6 . . ?
C30A C29A H29D 113.6 . . ?
C27A C32A H32C 108.9 . . ?
C27A C32A H32D 108.9 . . ?
H32C C32A H32D 107.7 . . ?
C31A C32A C27A 113(2) . . ?
C31A C32A H32C 108.9 . . ?
C31A C32A H32D 108.9 . . ?
C32A C31A H31C 109.9 . . ?
C32A C31A H31D 109.9 . . ?
C32A C31A C30A 108.8(19) . . ?
H31C C31A H31D 108.3 . . ?
C30A C31A H31C 109.9 . . ?
C30A C31A H31D 109.9 . . ?
C29A C30A C31A 108(3) . . ?
C29A C30A H30C 110.2 . . ?
C29A C30A H30D 110.2 . . ?
C31A C30A H30C 110.2 . . ?
C31A C30A H30D 110.2 . . ?
H30C C30A H30D 108.5 . . ?

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
S1 P1 C2 C1 78.3(4) . . . . ?
S1 P1 C2 C3 -96.1(3) . . . . ?
S1 P1 C9 C10 -5.3(3) . . . . ?
S1 P1 C9 C14 176.3(3) . . . . ?
S1 P1 C15A C20A 5.3(9) . . . . ?
S1 P1 C15A C16A -171.6(7) . . . . ?
S1 P1 C15 C20 16.8(11) . . . . ?
S1 P1 C15 C16 -171.7(7) . . . . ?
P1 C2 C3 C4 -130.3(4) . . . . ?
P1 C2 C3 C8 51.7(5) . . . . ?
P1 C9 C10 C11 -178.8(3) . . . . ?
P1 C9 C14 C13 178.5(4) . . . . ?
P1 C15A C20A C19A -177.0(12) . . . . ?
P1 C15A C16A C17A 176.8(13) . . . . ?
P1 C15 C20 C19 171.4(14) . . . . ?
P1 C15 C16 C17 -171.4(14) . . . . ?
P2 C1 C2 P1 5.7(7) . . . . ?
P2 C1 C2 C3 -180.0(4) . . . . ?
P2 C21 C22 C23 -173.9(5) . . . . ?
P2 C21 C26 C25 174.8(5) . . . . ?
P2 C27 C32 C31 171.2(10) . . . . ?
P2 C27 C28 C29 -155.1(11) . . . . ?
P2 C27A C28A C29A 161.0(17) . . . . ?
P2 C27A C32A C31A 177.9(17) . . . . ?
O1 P2 C1 C2 -9.4(6) . . . . ?
O1 P2 C21 C22 60.6(4) . . . . ?
O1 P2 C21 C26 -61.5(4) . . . . ?
O1 P2 C27 C32 -14.2(14) . . . . ?
O1 P2 C27 C28 178.7(11) . . . . ?
C1 P2 C21 C22 -174.2(4) . . . . ?
C1 P2 C21 C26 63.7(4) . . . . ?
C1 P2 C27 C32 -140.6(11) . . . . ?
C1 P2 C27 C28 52.3(14) . . . . ?
C1 C2 C3 C4 54.8(5) . . . . ?
C1 C2 C3 C8 -123.3(5) . . . . ?
C2 P1 C9 C10 -126.0(3) . . . . ?
C2 P1 C9 C14 55.6(4) . . . . ?
C2 P1 C15A C20A 132.7(6) . . . . ?
C2 P1 C15A C16A -44.2(10) . . . . ?
C2 P1 C15 C20 140.9(8) . . . . ?
C2 P1 C15 C16 -47.6(10) . . . . ?
C2 C3 C4 C5 -177.7(4) . . . . ?
C2 C3 C8 C7 177.7(4) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C3 C8 C7 -0.3(7) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C5 C6 C7 C8 0.2(9) . . . . ?
C6 C7 C8 C3 0.0(8) . . . . ?
C8 C3 C4 C5 0.4(7) . . . . ?
C9 P1 C2 C1 -160.7(4) . . . . ?
C9 P1 C2 C3 24.8(3) . . . . ?
C9 P1 C15A C20A -114.8(7) . . . . ?
C9 P1 C15A C16A 68.3(9) . . . . ?
C9 P1 C15 C20 -108.8(8) . . . . ?
C9 P1 C15 C16 62.7(10) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C9 C14 C13 0.1(6) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C11 C12 C13 C14 0.7(8) . . . . ?
C12 C13 C14 C9 -0.3(8) . . . . ?
C14 C9 C10 C11 -0.3(6) . . . . ?
C15A P1 C2 C1 -49.6(7) . . . . ?
C15A P1 C2 C3 136.0(6) . . . . ?
C15A P1 C9 C10 115.0(6) . . . . ?
C15A P1 C9 C14 -63.4(6) . . . . ?
C15A C20A C19A C18A 0.0 . . . . ?
C20A C15A C16A C17A 0.0 . . . . ?
C20A C19A C18A C17A 0.0 . . . . ?
C19A C18A C17A C16A 0.0 . . . . ?
C18A C17A C16A C15A 0.0 . . . . ?
C16A C15A C20A C19A 0.0 . . . . ?
C15 P1 C2 C1 -49.9(7) . . . . ?
C15 P1 C2 C3 135.6(7) . . . . ?
C15 P1 C9 C10 123.9(6) . . . . ?
C15 P1 C9 C14 -54.5(7) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C21 P2 C1 C2 -131.5(5) . . . . ?
C21 P2 C27 C32 111.3(11) . . . . ?
C21 P2 C27 C28 -55.8(15) . . . . ?
C21 C22 C23 C24 55.1(8) . . . . ?
C22 C21 C26 C25 53.7(8) . . . . ?
C22 C23 C24 C25 -57.5(9) . . . . ?
C23 C24 C25 C26 56.8(9) . . . . ?
C24 C25 C26 C21 -56.0(9) . . . . ?
C26 C21 C22 C23 -52.9(7) . . . . ?
C27 P2 C1 C2 115.6(7) . . . . ?
C27 P2 C21 C22 -66.2(6) . . . . ?
C27 P2 C21 C26 171.7(6) . . . . ?
C27 C32 C31 C30 -2(2) . . . . ?
C27 C28 C29 C30 -31.8(17) . . . . ?
C32 C27 C28 C29 37.8(19) . . . . ?
C32 C31 C30 C29 7(2) . . . . ?
C28 C27 C32 C31 -20.8(19) . . . . ?
C28 C29 C30 C31 9(2) . . . . ?
C27A P2 C1 C2 117.8(11) . . . . ?
C27A P2 C21 C22 -63.0(10) . . . . ?
C27A P2 C21 C26 174.9(10) . . . . ?
C27A C28A C29A C30A 103(2) . . . . ?
C27A C32A C31A C30A -47(3) . . . . ?
C28A C27A C32A C31A 69(3) . . . . ?
C28A C29A C30A C31A -71(2) . . . . ?
C32A C27A C28A C29A -93(2) . . . . ?
C32A C31A C30A C29A 50(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.137
_oxdiff_exptl_absorpt_empirical_full_min 0.862
####################################################################### 
# 
# 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_210313e_0ma
_database_code_depnum_ccdc_archive 'CCDC 2100843'
loop_
_audit_author_name
_audit_author_address
g
;ZhengZhou University
China
;
_audit_update_record             
;
2021-08-02 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H34 O P2 S'
_chemical_formula_sum            'C26 H34 O P2 S'
_chemical_formula_weight         456.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   22.1014(5)
_cell_length_b                   13.3847(5)
_cell_length_c                   19.0796(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.479(2)
_cell_angle_gamma                90
_cell_volume                     4961.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         2.429
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3931
_reflns_number_total             5751
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.071
_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)+(0.0755P)²+1.9610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.17077(3) 0.56153(6) 0.39905(4) 0.0663(2) Uani 1 1 d . . . . .
P1 P 0.42974(3) 0.70054(4) 0.46592(3) 0.04225(16) Uani 1 1 d . . . . .
P2 P 0.26229(3) 0.57444(4) 0.40653(3) 0.04358(16) Uani 1 1 d . . . . .
O1 O 0.42075(8) 0.60366(11) 0.42460(9) 0.0508(4) Uani 1 1 d . . . . .
C1 C 0.29297(12) 0.70078(16) 0.44132(13) 0.0453(5) Uani 1 1 d . . . . .
H1 H 0.2601 0.7410 0.4446 0.054 Uiso 1 1 calc R . . . .
C2 C 0.35242(11) 0.74741(16) 0.46302(12) 0.0446(5) Uani 1 1 d . . . . .
H2 H 0.3542 0.8135 0.4789 0.054 Uiso 1 1 calc R . . . .
C3 C 0.49066(11) 0.69559(16) 0.57025(13) 0.0454(5) Uani 1 1 d . . . . .
C4 C 0.52904(13) 0.60913(18) 0.59838(15) 0.0564(6) Uani 1 1 d . . . . .
H4 H 0.5237 0.5577 0.5631 0.068 Uiso 1 1 calc R . . . .
C5 C 0.57501(15) 0.5986(2) 0.67805(17) 0.0713(8) Uani 1 1 d . . . . .
H5 H 0.6001 0.5398 0.6968 0.086 Uiso 1 1 calc R . . . .
C6 C 0.58381(15) 0.6750(2) 0.72972(17) 0.0731(8) Uani 1 1 d . . . . .
H6 H 0.6153 0.6679 0.7835 0.088 Uiso 1 1 calc R . . . .
C7 C 0.54667(14) 0.7621(2) 0.70315(16) 0.0651(7) Uani 1 1 d . . . . .
H7 H 0.5535 0.8139 0.7387 0.078 Uiso 1 1 calc R . . . .
C8 C 0.49934(13) 0.77220(19) 0.62367(14) 0.0559(6) Uani 1 1 d . . . . .
H8 H 0.4732 0.8302 0.6057 0.067 Uiso 1 1 calc R . . . .
C9 C 0.45617(11) 0.79791(16) 0.42094(13) 0.0438(5) Uani 1 1 d . . . . .
C10 C 0.50821(14) 0.86482(18) 0.46342(15) 0.0583(6) Uani 1 1 d . . . . .
H10 H 0.5303 0.8632 0.5188 0.070 Uiso 1 1 calc R . . . .
C11 C 0.52805(16) 0.93421(19) 0.42487(16) 0.0668(7) Uani 1 1 d . . . . .
H11 H 0.5638 0.9782 0.4544 0.080 Uiso 1 1 calc R . . . .
C12 C 0.49560(16) 0.9385(2) 0.34409(17) 0.0671(7) Uani 1 1 d . . . . .
H12 H 0.5091 0.9855 0.3184 0.080 Uiso 1 1 calc R . . . .
C13 C 0.44275(17) 0.8736(2) 0.30009(17) 0.0787(9) Uani 1 1 d . . . . .
H13 H 0.4199 0.8773 0.2447 0.094 Uiso 1 1 calc R . . . .
C14 C 0.42377(15) 0.8027(2) 0.33858(15) 0.0692(8) Uani 1 1 d . . . . .
H14 H 0.3888 0.7577 0.3088 0.083 Uiso 1 1 calc R . . . .
C15 C 0.32485(12) 0.48464(17) 0.47645(13) 0.0487(5) Uani 1 1 d . . . . .
H15 H 0.3642 0.4830 0.4661 0.058 Uiso 1 1 calc R . . . .
C16 C 0.35151(18) 0.5140(2) 0.56267(15) 0.0757(8) Uani 1 1 d . . . . .
H16A H 0.3134 0.5172 0.5743 0.091 Uiso 1 1 calc R . . . .
H16B H 0.3722 0.5798 0.5715 0.091 Uiso 1 1 calc R . . . .
C17 C 0.4048(2) 0.4393(2) 0.61899(19) 0.0982(12) Uani 1 1 d . . . . .
H17A H 0.4449 0.4406 0.6108 0.118 Uiso 1 1 calc R . . . .
H17B H 0.4194 0.4586 0.6737 0.118 Uiso 1 1 calc R . . . .
C18 C 0.3758(2) 0.3343(2) 0.6050(2) 0.0911(10) Uani 1 1 d . . . . .
H18A H 0.4115 0.2880 0.6390 0.109 Uiso 1 1 calc R . . . .
H18B H 0.3390 0.3310 0.6189 0.109 Uiso 1 1 calc R . . . .
C19 C 0.3486(2) 0.3046(2) 0.5193(2) 0.0875(10) Uani 1 1 d . . . . .
H19A H 0.3280 0.2387 0.5109 0.105 Uiso 1 1 calc R . . . .
H19B H 0.3864 0.3014 0.5069 0.105 Uiso 1 1 calc R . . . .
C20 C 0.29509(17) 0.37896(19) 0.46362(17) 0.0742(8) Uani 1 1 d . . . . .
H20A H 0.2557 0.3784 0.4732 0.089 Uiso 1 1 calc R . . . .
H20B H 0.2794 0.3590 0.4088 0.089 Uiso 1 1 calc R . . . .
C21 C 0.26116(11) 0.56626(16) 0.30962(12) 0.0465(5) Uani 1 1 d . . . . .
H21 H 0.3078 0.5814 0.3189 0.056 Uiso 1 1 calc R . . . .
C22 C 0.24207(18) 0.4658(2) 0.27019(15) 0.0763(8) Uani 1 1 d . . . . .
H22A H 0.1980 0.4457 0.2651 0.092 Uiso 1 1 calc R . . . .
H22B H 0.2762 0.4171 0.3036 0.092 Uiso 1 1 calc R . . . .
C23 C 0.2375(2) 0.4662(3) 0.18803(16) 0.0933(11) Uani 1 1 d . . . . .
H23A H 0.2831 0.4771 0.1939 0.112 Uiso 1 1 calc R . . . .
H23B H 0.2216 0.4013 0.1634 0.112 Uiso 1 1 calc R . . . .
C24 C 0.19008(17) 0.5447(3) 0.13475(16) 0.0830(9) Uani 1 1 d . . . . .
H24A H 0.1916 0.5452 0.0848 0.100 Uiso 1 1 calc R . . . .
H24B H 0.1433 0.5294 0.1232 0.100 Uiso 1 1 calc R . . . .
C25 C 0.2098(2) 0.6447(3) 0.17277(18) 0.0992(12) Uani 1 1 d . . . . .
H25A H 0.1763 0.6936 0.1387 0.119 Uiso 1 1 calc R . . . .
H25B H 0.2542 0.6633 0.1779 0.119 Uiso 1 1 calc R . . . .
C26 C 0.2140(2) 0.6465(2) 0.25467(16) 0.0834(9) Uani 1 1 d . . . . .
H26A H 0.2305 0.7114 0.2788 0.100 Uiso 1 1 calc R . . . .
H26B H 0.1682 0.6373 0.2486 0.100 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P2 1.9661(8) . ?
P1 O1 1.4808(15) . ?
P1 C2 1.796(2) . ?
P1 C3 1.795(2) . ?
P1 C9 1.804(2) . ?
P2 C1 1.825(2) . ?
P2 C15 1.838(2) . ?
P2 C21 1.841(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.330(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(3) . ?
C3 C8 1.393(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(3) . ?
C9 C14 1.383(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.356(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.511(3) . ?
C15 C20 1.530(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.528(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.514(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.503(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.523(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21 0.9800 . ?
C21 C22 1.499(3) . ?
C21 C26 1.516(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.522(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.489(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.485(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.521(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

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 C2 113.91(10) . . ?
O1 P1 C3 113.40(10) . . ?
O1 P1 C9 111.79(10) . . ?
C2 P1 C9 104.60(10) . . ?
C3 P1 C2 104.27(10) . . ?
C3 P1 C9 108.20(10) . . ?
C1 P2 S1 107.39(8) . . ?
C1 P2 C15 108.76(10) . . ?
C1 P2 C21 104.19(10) . . ?
C15 P2 S1 112.78(8) . . ?
C15 P2 C21 109.60(10) . . ?
C21 P2 S1 113.65(8) . . ?
P2 C1 H1 113.2 . . ?
C2 C1 P2 133.53(17) . . ?
C2 C1 H1 113.2 . . ?
P1 C2 H2 115.5 . . ?
C1 C2 P1 129.04(17) . . ?
C1 C2 H2 115.5 . . ?
C4 C3 P1 117.27(17) . . ?
C4 C3 C8 119.1(2) . . ?
C8 C3 P1 123.56(18) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C10 C9 P1 124.02(17) . . ?
C10 C9 C14 118.3(2) . . ?
C14 C9 P1 117.66(18) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
P2 C15 H15 107.6 . . ?
C16 C15 P2 112.85(18) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C20 109.2(2) . . ?
C20 C15 P2 111.80(18) . . ?
C20 C15 H15 107.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.4(3) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.3(3) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 C17 110.6(3) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C18 C19 C20 111.2(3) . . ?
H19A C19 H19B 108.0 . . ?
C20 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C15 C20 H20A 109.4 . . ?
C15 C20 H20B 109.4 . . ?
C19 C20 C15 111.1(3) . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
P2 C21 H21 107.2 . . ?
C22 C21 P2 115.04(17) . . ?
C22 C21 H21 107.2 . . ?
C22 C21 C26 110.6(2) . . ?
C26 C21 P2 109.13(16) . . ?
C26 C21 H21 107.2 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C21 C22 C23 112.2(2) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 112.6(3) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.8(3) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C24 C25 C26 112.1(3) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C21 C26 C25 112.5(3) . . ?
C21 C26 H26A 109.1 . . ?
C21 C26 H26B 109.1 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?

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
S1 P2 C1 C2 173.5(2) . . . . ?
S1 P2 C15 C16 -76.7(2) . . . . ?
S1 P2 C15 C20 46.83(19) . . . . ?
S1 P2 C21 C22 -67.4(2) . . . . ?
S1 P2 C21 C26 57.5(2) . . . . ?
P1 C3 C4 C5 -177.8(2) . . . . ?
P1 C3 C8 C7 179.17(19) . . . . ?
P1 C9 C10 C11 176.7(2) . . . . ?
P1 C9 C14 C13 -178.2(2) . . . . ?
P2 C1 C2 P1 0.4(4) . . . . ?
P2 C15 C16 C17 -178.4(2) . . . . ?
P2 C15 C20 C19 177.3(2) . . . . ?
P2 C21 C22 C23 176.2(2) . . . . ?
P2 C21 C26 C25 -179.8(3) . . . . ?
O1 P1 C2 C1 12.3(2) . . . . ?
O1 P1 C3 C4 8.8(2) . . . . ?
O1 P1 C3 C8 -169.17(19) . . . . ?
O1 P1 C9 C10 -134.4(2) . . . . ?
O1 P1 C9 C14 43.0(2) . . . . ?
C1 P2 C15 C16 42.3(2) . . . . ?
C1 P2 C15 C20 165.84(17) . . . . ?
C1 P2 C21 C22 176.0(2) . . . . ?
C1 P2 C21 C26 -59.0(2) . . . . ?
C2 P1 C3 C4 133.20(19) . . . . ?
C2 P1 C3 C8 -44.7(2) . . . . ?
C2 P1 C9 C10 101.9(2) . . . . ?
C2 P1 C9 C14 -80.8(2) . . . . ?
C3 P1 C2 C1 -111.8(2) . . . . ?
C3 P1 C9 C10 -8.8(2) . . . . ?
C3 P1 C9 C14 168.53(19) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C3 C8 C7 1.3(4) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C3 -1.8(4) . . . . ?
C8 C3 C4 C5 0.2(4) . . . . ?
C9 P1 C2 C1 134.6(2) . . . . ?
C9 P1 C3 C4 -115.86(19) . . . . ?
C9 P1 C3 C8 66.2(2) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C10 C9 C14 C13 -0.7(4) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C12 C13 C14 C9 1.6(5) . . . . ?
C14 C9 C10 C11 -0.7(4) . . . . ?
C15 P2 C1 C2 51.2(3) . . . . ?
C15 P2 C21 C22 59.8(2) . . . . ?
C15 P2 C21 C26 -175.26(19) . . . . ?
C15 C16 C17 C18 -56.6(4) . . . . ?
C16 C15 C20 C19 -57.1(3) . . . . ?
C16 C17 C18 C19 55.4(4) . . . . ?
C17 C18 C19 C20 -56.0(4) . . . . ?
C18 C19 C20 C15 57.5(4) . . . . ?
C20 C15 C16 C17 56.6(3) . . . . ?
C21 P2 C1 C2 -65.6(2) . . . . ?
C21 P2 C15 C16 155.57(19) . . . . ?
C21 P2 C15 C20 -80.85(19) . . . . ?
C21 C22 C23 C24 -54.4(4) . . . . ?
C22 C21 C26 C25 -52.2(4) . . . . ?
C22 C23 C24 C25 54.9(4) . . . . ?
C23 C24 C25 C26 -54.7(4) . . . . ?
C24 C25 C26 C21 54.3(4) . . . . ?
C26 C21 C22 C23 52.0(4) . . . . ?

_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_a
_database_code_depnum_ccdc_archive 'CCDC 2098780'
loop_
_audit_author_name
_audit_author_address
f
;ZhengZhou University
China
;
_audit_update_record             
;
2021-07-23 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 Cl2 P2 Pd'
_chemical_formula_sum            'C32 H26 Cl2 P2 Pd'
_chemical_formula_weight         649.77
_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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.2106(3)
_cell_length_b                   16.9416(4)
_cell_length_c                   22.0596(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5684.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.326
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            125225
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5034
_reflns_number_total             6503
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+2.9839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a 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),
 C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.44709(2) 0.27985(2) 0.30180(2) 0.02918(5) Uani 1 1 d . . . . .
Cl1 Cl 0.36334(4) 0.28758(4) 0.21238(3) 0.05695(17) Uani 1 1 d . . . . .
Cl2 Cl 0.37660(4) 0.16634(4) 0.33774(3) 0.05475(16) Uani 1 1 d . . . . .
P1 P 0.51761(3) 0.38899(3) 0.27507(2) 0.03101(12) Uani 1 1 d . . . . .
P2 P 0.53387(3) 0.27760(3) 0.38271(2) 0.02812(11) Uani 1 1 d . . . . .
C1 C 0.45091(14) 0.47702(12) 0.28051(9) 0.0352(4) Uani 1 1 d . . . . .
C2 C 0.36288(15) 0.47038(14) 0.29527(10) 0.0445(5) Uani 1 1 d . . . . .
H2 H 0.3371 0.4207 0.2982 0.053 Uiso 1 1 calc R . . . .
C3 C 0.31309(18) 0.53702(16) 0.30574(11) 0.0566(7) Uani 1 1 d . . . . .
H3 H 0.2539 0.5321 0.3157 0.068 Uiso 1 1 calc R . . . .
C4 C 0.35023(19) 0.61041(16) 0.30153(11) 0.0580(7) Uani 1 1 d . . . . .
H4 H 0.3166 0.6552 0.3090 0.070 Uiso 1 1 calc R . . . .
C5 C 0.43753(19) 0.61765(15) 0.28621(12) 0.0578(7) Uani 1 1 d . . . . .
H5 H 0.4626 0.6676 0.2834 0.069 Uiso 1 1 calc R . . . .
C6 C 0.48823(16) 0.55185(14) 0.27504(11) 0.0477(6) Uani 1 1 d . . . . .
H6 H 0.5469 0.5573 0.2639 0.057 Uiso 1 1 calc R . . . .
C7 C 0.57356(13) 0.38763(13) 0.20278(9) 0.0343(5) Uani 1 1 d . . . . .
C8 C 0.54351(17) 0.43069(16) 0.15375(10) 0.0562(7) Uani 1 1 d . . . . .
H8 H 0.4941 0.4626 0.1576 0.067 Uiso 1 1 calc R . . . .
C9 C 0.58729(19) 0.42597(19) 0.09912(12) 0.0679(8) Uani 1 1 d . . . . .
H9 H 0.5679 0.4559 0.0664 0.081 Uiso 1 1 calc R . . . .
C10 C 0.65865(17) 0.37806(17) 0.09247(11) 0.0574(7) Uani 1 1 d . . . . .
H10 H 0.6871 0.3749 0.0552 0.069 Uiso 1 1 calc R . . . .
C11 C 0.68844(15) 0.33472(16) 0.14053(12) 0.0541(6) Uani 1 1 d . . . . .
H11 H 0.7369 0.3018 0.1360 0.065 Uiso 1 1 calc R . . . .
C12 C 0.64647(15) 0.33986(14) 0.19570(10) 0.0460(5) Uani 1 1 d . . . . .
H12 H 0.6674 0.3109 0.2285 0.055 Uiso 1 1 calc R . . . .
C13 C 0.60335(14) 0.40684(13) 0.33005(9) 0.0373(5) Uani 1 1 d . . . . .
H13 H 0.6425 0.4484 0.3244 0.045 Uiso 1 1 calc R . . . .
C14 C 0.61068(12) 0.36092(12) 0.37843(9) 0.0310(4) Uani 1 1 d . . . . .
C15 C 0.66855(14) 0.37868(12) 0.43127(9) 0.0348(5) Uani 1 1 d . . . . .
C16 C 0.63901(18) 0.43241(16) 0.47371(11) 0.0559(7) Uani 1 1 d . . . . .
H16 H 0.5855 0.4579 0.4681 0.067 Uiso 1 1 calc R . . . .
C17 C 0.6889(2) 0.44837(18) 0.52454(13) 0.0729(9) Uani 1 1 d . . . . .
H17 H 0.6688 0.4846 0.5530 0.087 Uiso 1 1 calc R . . . .
C18 C 0.7671(2) 0.41161(17) 0.53322(13) 0.0745(10) Uani 1 1 d . . . . .
H18 H 0.8000 0.4219 0.5679 0.089 Uiso 1 1 calc R . . . .
C19 C 0.7974(2) 0.35983(17) 0.49132(15) 0.0784(10) Uani 1 1 d . . . . .
H19 H 0.8514 0.3354 0.4971 0.094 Uiso 1 1 calc R . . . .
C20 C 0.74833(17) 0.34288(15) 0.43972(12) 0.0566(7) Uani 1 1 d . . . . .
H20 H 0.7696 0.3074 0.4111 0.068 Uiso 1 1 calc R . . . .
C21 C 0.59994(13) 0.18903(12) 0.38544(9) 0.0321(4) Uani 1 1 d . . . . .
C22 C 0.67442(13) 0.18334(13) 0.34935(10) 0.0397(5) Uani 1 1 d . . . . .
H22 H 0.6933 0.2269 0.3272 0.048 Uiso 1 1 calc R . . . .
C23 C 0.72033(16) 0.11362(16) 0.34620(12) 0.0540(6) Uani 1 1 d . . . . .
H23 H 0.7697 0.1100 0.3215 0.065 Uiso 1 1 calc R . . . .
C24 C 0.69372(18) 0.04941(16) 0.37930(13) 0.0610(7) Uani 1 1 d . . . . .
H24 H 0.7255 0.0026 0.3775 0.073 Uiso 1 1 calc R . . . .
C25 C 0.62022(18) 0.05433(14) 0.41506(12) 0.0561(7) Uani 1 1 d . . . . .
H25 H 0.6025 0.0106 0.4375 0.067 Uiso 1 1 calc R . . . .
C26 C 0.57221(15) 0.12326(13) 0.41823(11) 0.0446(5) Uani 1 1 d . . . . .
H26 H 0.5218 0.1258 0.4420 0.054 Uiso 1 1 calc R . . . .
C27 C 0.48379(13) 0.29038(12) 0.45622(9) 0.0325(4) Uani 1 1 d . . . . .
C28 C 0.52701(15) 0.26752(14) 0.50887(10) 0.0458(6) Uani 1 1 d . . . . .
H28 H 0.5805 0.2412 0.5063 0.055 Uiso 1 1 calc R . . . .
C29 C 0.49093(18) 0.28372(16) 0.56494(10) 0.0569(7) Uani 1 1 d . . . . .
H29 H 0.5199 0.2679 0.6000 0.068 Uiso 1 1 calc R . . . .
C30 C 0.41266(17) 0.32298(16) 0.56897(11) 0.0567(7) Uani 1 1 d . . . . .
H30 H 0.3883 0.3336 0.6068 0.068 Uiso 1 1 calc R . . . .
C31 C 0.36990(16) 0.34679(16) 0.51733(11) 0.0542(6) Uani 1 1 d . . . . .
H31 H 0.3171 0.3742 0.5203 0.065 Uiso 1 1 calc R . . . .
C32 C 0.40497(14) 0.33018(14) 0.46102(10) 0.0422(5) Uani 1 1 d . . . . .
H32 H 0.3753 0.3459 0.4262 0.051 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3518(6) . ?
Pd1 Cl2 2.3400(6) . ?
Pd1 P1 2.2175(5) . ?
Pd1 P2 2.2202(5) . ?
P1 C1 1.808(2) . ?
P1 C7 1.808(2) . ?
P1 C13 1.806(2) . ?
P2 C14 1.835(2) . ?
P2 C21 1.807(2) . ?
P2 C27 1.805(2) . ?
C1 C2 1.383(3) . ?
C1 C6 1.394(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(3) . ?
C7 C12 1.382(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.325(3) . ?
C14 C15 1.491(3) . ?
C15 C16 1.381(3) . ?
C15 C20 1.369(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.356(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.355(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.391(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.388(3) . ?
C21 C26 1.394(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.371(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(3) . ?
C27 C32 1.380(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(3) . ?
C32 H32 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
Cl2 Pd1 Cl1 94.69(2) . . ?
P1 Pd1 Cl1 89.57(2) . . ?
P1 Pd1 Cl2 175.52(2) . . ?
P1 Pd1 P2 86.586(19) . . ?
P2 Pd1 Cl1 175.75(2) . . ?
P2 Pd1 Cl2 89.19(2) . . ?
C1 P1 Pd1 113.51(7) . . ?
C7 P1 Pd1 116.85(7) . . ?
C7 P1 C1 109.46(10) . . ?
C13 P1 Pd1 108.08(7) . . ?
C13 P1 C1 102.86(10) . . ?
C13 P1 C7 104.74(10) . . ?
C14 P2 Pd1 108.91(6) . . ?
C21 P2 Pd1 111.82(7) . . ?
C21 P2 C14 106.65(9) . . ?
C27 P2 Pd1 117.99(7) . . ?
C27 P2 C14 102.87(9) . . ?
C27 P2 C21 107.72(9) . . ?
C2 C1 P1 119.47(17) . . ?
C2 C1 C6 119.2(2) . . ?
C6 C1 P1 121.06(17) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C8 C7 P1 121.86(17) . . ?
C12 C7 P1 119.01(16) . . ?
C12 C7 C8 119.1(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
P1 C13 H13 119.9 . . ?
C14 C13 P1 120.21(16) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 P2 116.07(15) . . ?
C13 C14 C15 124.11(18) . . ?
C15 C14 P2 119.39(14) . . ?
C16 C15 C14 118.1(2) . . ?
C20 C15 C14 122.7(2) . . ?
C20 C15 C16 119.2(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.7(3) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 P2 119.50(16) . . ?
C22 C21 C26 119.3(2) . . ?
C26 C21 P2 120.86(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C28 C27 P2 121.19(16) . . ?
C32 C27 P2 119.63(15) . . ?
C32 C27 C28 118.89(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 120.3(2) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?

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
Pd1 P1 C1 C2 -5.13(19) . . . . ?
Pd1 P1 C1 C6 169.48(16) . . . . ?
Pd1 P1 C7 C8 109.2(2) . . . . ?
Pd1 P1 C7 C12 -68.24(19) . . . . ?
Pd1 P1 C13 C14 -4.6(2) . . . . ?
Pd1 P2 C14 C13 -0.46(18) . . . . ?
Pd1 P2 C14 C15 172.26(14) . . . . ?
Pd1 P2 C21 C22 78.75(17) . . . . ?
Pd1 P2 C21 C26 -94.34(17) . . . . ?
Pd1 P2 C27 C28 161.14(16) . . . . ?
Pd1 P2 C27 C32 -25.0(2) . . . . ?
P1 C1 C2 C3 173.32(18) . . . . ?
P1 C1 C6 C5 -172.67(19) . . . . ?
P1 C7 C8 C9 -178.3(2) . . . . ?
P1 C7 C12 C11 177.16(19) . . . . ?
P1 C13 C14 P2 3.3(2) . . . . ?
P1 C13 C14 C15 -169.05(16) . . . . ?
P2 C14 C15 C16 -92.5(2) . . . . ?
P2 C14 C15 C20 86.2(2) . . . . ?
P2 C21 C22 C23 -173.38(17) . . . . ?
P2 C21 C26 C25 174.32(18) . . . . ?
P2 C27 C28 C29 174.6(2) . . . . ?
P2 C27 C32 C31 -174.02(19) . . . . ?
C1 P1 C7 C8 -21.5(2) . . . . ?
C1 P1 C7 C12 160.98(18) . . . . ?
C1 P1 C13 C14 115.75(19) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C1 C6 C5 1.9(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 -1.3(4) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C7 P1 C1 C2 127.42(17) . . . . ?
C7 P1 C1 C6 -58.0(2) . . . . ?
C7 P1 C13 C14 -129.83(19) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C7 1.0(4) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?
C13 P1 C1 C2 -121.64(18) . . . . ?
C13 P1 C1 C6 53.0(2) . . . . ?
C13 P1 C7 C8 -131.2(2) . . . . ?
C13 P1 C7 C12 51.3(2) . . . . ?
C13 C14 C15 C16 79.6(3) . . . . ?
C13 C14 C15 C20 -101.7(3) . . . . ?
C14 P2 C21 C22 -40.20(18) . . . . ?
C14 P2 C21 C26 146.71(17) . . . . ?
C14 P2 C27 C28 -79.00(19) . . . . ?
C14 P2 C27 C32 94.82(18) . . . . ?
C14 C15 C16 C17 177.5(2) . . . . ?
C14 C15 C20 C19 -177.4(2) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C15 C20 C19 1.3(4) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C20 C15 C16 C17 -1.2(4) . . . . ?
C21 P2 C14 C13 120.37(17) . . . . ?
C21 P2 C14 C15 -66.91(18) . . . . ?
C21 P2 C27 C28 33.4(2) . . . . ?
C21 P2 C27 C32 -152.75(17) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C22 C21 C26 C25 1.2(3) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C21 -1.2(4) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
C27 P2 C14 C13 -126.41(17) . . . . ?
C27 P2 C14 C15 46.31(18) . . . . ?
C27 P2 C21 C22 -150.05(16) . . . . ?
C27 P2 C21 C26 36.9(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C27 C32 C31 -0.1(3) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C30 C31 C32 C27 -0.8(4) . . . . ?
C32 C27 C28 C29 0.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
