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

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

data_20211209ybmn1_0m
_database_code_depnum_ccdc_archive 'CCDC 2130454'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Br, C34 H26 P, C2 H6 O, C2 H6 O, H2 O'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H74 Br2 O5 P2'
_chemical_formula_weight         1265.09

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+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                   25.8430(19)
_cell_length_b                   11.7629(8)
_cell_length_c                   22.1155(17)
_cell_angle_alpha                90
_cell_angle_beta                 114.085(3)
_cell_angle_gamma                90
_cell_volume                     6137.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10475
_cell_measurement_theta_min      6.529
_cell_measurement_theta_max      107.814

_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             2632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.426
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Incoatec Iμs'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23421
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.726
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5618
_reflns_number_gt                4609
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+16.2876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5618
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.08989(2) 0.44495(4) 0.36588(2) 0.04913(19) Uani 1 1 d . . . . .
C1 C 0.29875(14) 0.6516(3) 0.28606(15) 0.0238(7) Uani 1 1 d . . . . .
C2 C 0.34309(13) 0.5881(3) 0.33245(15) 0.0220(6) Uani 1 1 d . . . . .
C3 C 0.39981(14) 0.6187(3) 0.34350(16) 0.0243(7) Uani 1 1 d . . . . .
C4 C 0.44888(14) 0.5834(3) 0.39901(17) 0.0270(7) Uani 1 1 d . . . . .
H4 H 0.4449 0.5346 0.4311 0.032 Uiso 1 1 calc R U . . .
C5 C 0.50167(15) 0.6185(3) 0.40692(19) 0.0345(8) Uani 1 1 d . . . . .
H5 H 0.5339 0.5938 0.4445 0.041 Uiso 1 1 calc R U . . .
C6 C 0.50903(15) 0.6904(3) 0.3605(2) 0.0379(9) Uani 1 1 d . . . . .
H6 H 0.5461 0.7117 0.3657 0.046 Uiso 1 1 calc R U . . .
C7 C 0.46287(16) 0.7297(3) 0.3077(2) 0.0347(8) Uani 1 1 d . . . . .
H7 H 0.4681 0.7790 0.2766 0.042 Uiso 1 1 calc R U . . .
C8 C 0.40715(14) 0.6983(3) 0.29848(16) 0.0262(7) Uani 1 1 d . . . . .
C9 C 0.35979(16) 0.7515(3) 0.24802(17) 0.0302(8) Uani 1 1 d . . . . .
H9 H 0.3654 0.8004 0.2170 0.036 Uiso 1 1 calc R U . . .
C10 C 0.30644(15) 0.7327(3) 0.24389(16) 0.0282(7) Uani 1 1 d . . . . .
H10 H 0.2751 0.7737 0.2131 0.034 Uiso 1 1 calc R U . . .
C11 C 0.26797(14) 0.5231(3) 0.36108(15) 0.0242(7) Uani 1 1 d . . . . .
C12 C 0.32267(13) 0.5015(3) 0.36724(14) 0.0223(7) Uani 1 1 d . . . . .
C13 C 0.34971(13) 0.3994(3) 0.40062(15) 0.0233(7) Uani 1 1 d . . . . .
C14 C 0.39839(14) 0.3502(3) 0.39681(16) 0.0268(7) Uani 1 1 d . . . . .
H14 H 0.4150 0.3855 0.3704 0.032 Uiso 1 1 calc R U . . .
C15 C 0.42189(15) 0.2524(3) 0.43070(18) 0.0327(8) Uani 1 1 d . . . . .
H15 H 0.4540 0.2199 0.4267 0.039 Uiso 1 1 calc R U . . .
C16 C 0.39891(16) 0.1999(3) 0.47112(18) 0.0359(9) Uani 1 1 d . . . . .
H16 H 0.4173 0.1358 0.4972 0.043 Uiso 1 1 calc R U . . .
C17 C 0.35040(16) 0.2405(3) 0.47318(17) 0.0325(8) Uani 1 1 d . . . . .
H17 H 0.3346 0.2028 0.4998 0.039 Uiso 1 1 calc R U . . .
C18 C 0.32288(14) 0.3380(3) 0.43638(16) 0.0274(7) Uani 1 1 d . . . . .
C19 C 0.26917(15) 0.3710(3) 0.43210(17) 0.0297(7) Uani 1 1 d . . . . .
H19 H 0.2526 0.3308 0.4571 0.036 Uiso 1 1 calc R U . . .
C20 C 0.24026(15) 0.4595(3) 0.39281(17) 0.0286(7) Uani 1 1 d . . . . .
H20 H 0.2027 0.4774 0.3871 0.034 Uiso 1 1 calc R U . . .
C21 C 0.21303(14) 0.7517(3) 0.32586(16) 0.0251(7) Uani 1 1 d . . . . .
C22 C 0.24093(15) 0.7854(3) 0.39195(17) 0.0333(8) Uani 1 1 d . . . . .
H22 H 0.2700 0.7391 0.4225 0.040 Uiso 1 1 calc R U . . .
C23 C 0.22613(16) 0.8861(3) 0.41274(18) 0.0360(8) Uani 1 1 d . . . . .
H23 H 0.2454 0.9088 0.4577 0.043 Uiso 1 1 calc R U . . .
C24 C 0.18341(16) 0.9551(3) 0.36894(18) 0.0321(8) Uani 1 1 d . . . . .
C25 C 0.15614(16) 0.9202(3) 0.30332(18) 0.0319(8) Uani 1 1 d . . . . .
H25 H 0.1270 0.9664 0.2729 0.038 Uiso 1 1 calc R U . . .
C26 C 0.17050(15) 0.8205(3) 0.28154(16) 0.0292(7) Uani 1 1 d . . . . .
H26 H 0.1515 0.7986 0.2365 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1670(2) 1.0644(4) 0.3921(2) 0.0490(11) Uani 1 1 d . . . . .
H27A H 0.1620 1.0505 0.4330 0.074 Uiso 1 1 calc R U . . .
H27B H 0.1314 1.0927 0.3578 0.074 Uiso 1 1 calc R U . . .
H27C H 0.1970 1.1210 0.4003 0.074 Uiso 1 1 calc R U . . .
C28 C 0.18027(14) 0.5663(3) 0.22724(16) 0.0250(7) Uani 1 1 d . . . . .
C29 C 0.12523(15) 0.5599(3) 0.22367(18) 0.0291(7) Uani 1 1 d . . . . .
H29 H 0.1165 0.5922 0.2577 0.035 Uiso 1 1 calc R U . . .
C30 C 0.08357(15) 0.5066(3) 0.17052(18) 0.0313(8) Uani 1 1 d . . . . .
H30 H 0.0461 0.5026 0.1681 0.038 Uiso 1 1 calc R U . . .
C31 C 0.09576(15) 0.4585(3) 0.12041(18) 0.0311(8) Uani 1 1 d . . . . .
C32 C 0.15061(16) 0.4638(3) 0.12473(17) 0.0328(8) Uani 1 1 d . . . . .
H32 H 0.1594 0.4300 0.0910 0.039 Uiso 1 1 calc R U . . .
C33 C 0.19312(15) 0.5178(3) 0.17775(17) 0.0296(7) Uani 1 1 d . . . . .
H33 H 0.2306 0.5214 0.1801 0.036 Uiso 1 1 calc R U . . .
C34 C 0.04999(17) 0.4004(3) 0.06244(19) 0.0413(9) Uani 1 1 d . . . . .
H34A H 0.0525 0.4243 0.0213 0.062 Uiso 1 1 calc R U . . .
H34B H 0.0128 0.4213 0.0610 0.062 Uiso 1 1 calc R U . . .
H34C H 0.0549 0.3178 0.0674 0.062 Uiso 1 1 calc R U . . .
C35 C 0.47260(17) 0.3102(4) 0.2995(2) 0.0395(9) Uani 1 1 d . . . . .
H35A H 0.4766 0.3155 0.3454 0.059 Uiso 1 1 calc R U . . .
H35B H 0.4324 0.3151 0.2694 0.059 Uiso 1 1 calc R U . . .
H35C H 0.4881 0.2375 0.2929 0.059 Uiso 1 1 calc R U . . .
C36 C 0.1045(2) 0.2647(4) 0.9333(2) 0.0556(12) Uani 1 1 d . . . . .
H36A H 0.1117 0.2442 0.8941 0.067 Uiso 1 1 calc R U . . .
H36B H 0.0656 0.2958 0.9178 0.067 Uiso 1 1 calc R U . . .
C37 C 0.1099(3) 0.1612(5) 0.9753(3) 0.0653(14) Uani 1 1 d . . . . .
H37A H 0.1470 0.1259 0.9863 0.098 Uiso 1 1 calc R U . . .
H37B H 0.0800 0.1068 0.9507 0.098 Uiso 1 1 calc R U . . .
H37C H 0.1064 0.1833 1.0161 0.098 Uiso 1 1 calc R U . . .
O1 O 0.5018(2) 0.3983(6) 0.2865(2) 0.120(2) Uani 1 1 d . . . . .
H1A H 0.5420 0.3933 0.3182 0.179 Uiso 1 1 d R U . . .
O2 O 0.14439(16) 0.3477(3) 0.97174(16) 0.0622(9) Uani 1 1 d . . . . .
H2 H 0.1359 0.4112 0.9528 0.093 Uiso 1 1 calc R U . . .
O3 O 1.0000 0.6114(4) 0.2500 0.0594(12) Uani 1 2 d S T P . .
H3A H 1.0206 0.5648 0.2794 0.089 Uiso 0.5 1 d R U P . .
H3B H 0.9658 0.5890 0.2344 0.089 Uiso 0.5 1 d R U P . .
P1 P 0.23567(3) 0.62658(7) 0.29793(4) 0.0223(2) 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 1.401(4) . ?
C1 C10 1.404(5) . ?
C1 P1 1.778(3) . ?
C2 C3 1.430(5) . ?
C2 C12 1.497(5) . ?
C3 C4 1.420(5) . ?
C3 C8 1.435(5) . ?
C4 C5 1.367(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.365(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(5) . ?
C9 C10 1.362(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.387(5) . ?
C11 C20 1.405(5) . ?
C11 P1 1.783(3) . ?
C12 C13 1.433(5) . ?
C13 C14 1.418(5) . ?
C13 C18 1.441(5) . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(5) . ?
C19 C20 1.367(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.395(5) . ?
C21 C22 1.398(5) . ?
C21 P1 1.785(3) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(5) . ?
C24 C27 1.507(5) . ?
C25 C26 1.375(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.390(5) . ?
C28 C29 1.394(5) . ?
C28 P1 1.780(3) . ?
C29 C30 1.379(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(5) . ?
C31 C34 1.508(5) . ?
C32 C33 1.391(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O1 1.379(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O2 1.423(6) . ?
C36 C37 1.502(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O1 O1 1.579(11) 2_655 ?
O1 H1A 0.9900 . ?
O2 H2 0.8400 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?

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 C10 123.6(3) . . ?
C2 C1 P1 109.2(2) . . ?
C10 C1 P1 126.7(3) . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 C12 112.6(3) . . ?
C3 C2 C12 129.4(3) . . ?
C4 C3 C2 124.4(3) . . ?
C4 C3 C8 117.8(3) . . ?
C2 C3 C8 117.5(3) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.1(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 C3 119.0(3) . . ?
C9 C8 C3 121.1(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C1 118.6(3) . . ?
C9 C10 H10 120.7 . . ?
C1 C10 H10 120.7 . . ?
C12 C11 C20 124.0(3) . . ?
C12 C11 P1 109.6(2) . . ?
C20 C11 P1 125.7(3) . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 C2 112.6(3) . . ?
C13 C12 C2 129.4(3) . . ?
C14 C13 C12 124.7(3) . . ?
C14 C13 C18 117.7(3) . . ?
C12 C13 C18 117.4(3) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 C13 120.5(3) . . ?
C17 C18 C13 118.6(3) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C11 117.7(3) . . ?
C19 C20 H20 121.1 . . ?
C11 C20 H20 121.1 . . ?
C26 C21 C22 119.5(3) . . ?
C26 C21 P1 120.7(3) . . ?
C22 C21 P1 119.6(3) . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C27 120.8(3) . . ?
C23 C24 C27 120.9(3) . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 120.0(3) . . ?
C33 C28 P1 119.3(3) . . ?
C29 C28 P1 120.5(3) . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.1(3) . . ?
C32 C31 C34 120.4(4) . . ?
C30 C31 C34 120.5(4) . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 119.4(3) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 C37 109.0(4) . . ?
O2 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
O2 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 O1 O1 113.9(4) . 2_655 ?
C35 O1 H1A 108.2 . . ?
O1 O1 H1A 109.3 2_655 . ?
C36 O2 H2 109.5 . . ?
H3A O3 H3B 109.5 . . ?
C1 P1 C28 113.18(16) . . ?
C1 P1 C11 93.69(15) . . ?
C28 P1 C11 111.57(15) . . ?
C1 P1 C21 111.37(16) . . ?
C28 P1 C21 111.87(15) . . ?
C11 P1 C21 114.00(15) . . ?

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.091


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_20211220YBRH3CL_0m
_database_code_depnum_ccdc_archive 'CCDC 2130476'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H28 Cl3 P'
_chemical_formula_weight         585.89

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.230(2)
_cell_length_b                   12.471(3)
_cell_length_c                   19.360(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2952.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5601
_cell_measurement_theta_min      4.653
_cell_measurement_theta_max      55.036

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.388
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'in air'
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20197
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5172
_reflns_number_gt                3836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.992

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0905P)²+3.1252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1118 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5172
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2110
_refine_ls_wR_factor_gt          0.1952
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6713(7) 0.1652(7) 0.8945(5) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.6980(6) 0.0904(6) 0.9468(4) 0.0337(19) Uani 1 1 d . . . . .
C3 C 0.7980(6) 0.0322(6) 0.9373(4) 0.0346(19) Uani 1 1 d . . . . .
C4 C 0.8537(6) -0.0211(7) 0.9910(5) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.8226 -0.0211 1.0360 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9498(7) -0.0721(7) 0.9807(6) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.9859 -0.1074 1.0177 0.060 Uiso 1 1 calc R U . . .
C6 C 0.9959(8) -0.0720(8) 0.9134(6) 0.057(3) Uani 1 1 d . . . . .
H6 H 1.0622 -0.1096 0.9052 0.069 Uiso 1 1 calc R U . . .
C7 C 0.9477(7) -0.0199(8) 0.8617(6) 0.054(3) Uani 1 1 d . . . . .
H7 H 0.9797 -0.0213 0.8170 0.065 Uiso 1 1 calc R U . . .
C8 C 0.8497(7) 0.0373(7) 0.8726(5) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.8098(8) 0.1057(8) 0.8207(5) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.8422 0.1038 0.7761 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7259(7) 0.1744(8) 0.8329(4) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.7056 0.2272 0.7999 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6185(6) 0.0926(6) 1.0060(4) 0.0301(18) Uani 1 1 d . . . . .
C12 C 0.5546(6) 0.1844(6) 1.0070(4) 0.0315(18) Uani 1 1 d . . . . .
C13 C 0.4771(6) 0.2065(7) 1.0580(4) 0.037(2) Uani 1 1 d . . . . .
H13 H 0.4352 0.2705 1.0564 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4625(7) 0.1342(7) 1.1104(5) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.4147 0.1503 1.1476 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5198(6) 0.0344(7) 1.1087(4) 0.037(2) Uani 1 1 d . . . . .
C16 C 0.4991(7) -0.0453(8) 1.1602(5) 0.045(2) Uani 1 1 d . . . . .
H16 H 0.4493 -0.0308 1.1967 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5512(8) -0.1431(8) 1.1570(5) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.5407 -0.1941 1.1928 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6188(7) -0.1672(8) 1.1017(5) 0.047(2) Uani 1 1 d . . . . .
H18 H 0.6523 -0.2358 1.0992 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6379(6) -0.0954(7) 1.0517(5) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.6810 -0.1157 1.0131 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5952(6) 0.0103(7) 1.0550(4) 0.0324(19) Uani 1 1 d . . . . .
C21 C 0.4543(6) 0.2681(7) 0.8799(4) 0.038(2) Uani 1 1 d . . . . .
C22 C 0.4070(8) 0.1756(8) 0.8578(5) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.4395 0.1088 0.8695 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3121(8) 0.1770(9) 0.8187(5) 0.054(3) Uani 1 1 d . . . . .
H23 H 0.2808 0.1118 0.8028 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2642(7) 0.2725(9) 0.8031(5) 0.054(3) Uani 1 1 d . . . . .
C25 C 0.3113(9) 0.3667(9) 0.8252(5) 0.061(3) Uani 1 1 d . . . . .
H25 H 0.2781 0.4332 0.8137 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4056(7) 0.3656(7) 0.8638(5) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.4373 0.4309 0.8792 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1603(9) 0.2768(11) 0.7588(6) 0.084(4) Uani 1 1 d . . . . .
H27A H 0.1159 0.2128 0.7676 0.126 Uiso 1 1 calc R U . . .
H27B H 0.1805 0.2793 0.7099 0.126 Uiso 1 1 calc R U . . .
H27C H 0.1182 0.3410 0.7707 0.126 Uiso 1 1 calc R U . . .
C28 C 0.6440(6) 0.3826(7) 0.9421(4) 0.036(2) Uani 1 1 d . . . . .
C29 C 0.6825(7) 0.4092(7) 1.0082(5) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.6683 0.3635 1.0465 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7410(6) 0.5024(8) 1.0169(5) 0.046(2) Uani 1 1 d . . . . .
H30 H 0.7694 0.5189 1.0613 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7601(6) 0.5730(7) 0.9628(5) 0.043(2) Uani 1 1 d . . . . .
C32 C 0.7223(7) 0.5431(7) 0.8980(5) 0.047(2) Uani 1 1 d . . . . .
H32 H 0.7364 0.5888 0.8597 0.056 Uiso 1 1 calc R U . . .
C33 C 0.6656(7) 0.4504(7) 0.8874(5) 0.041(2) Uani 1 1 d . . . . .
H33 H 0.6408 0.4325 0.8423 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8212(8) 0.6759(9) 0.9736(6) 0.066(3) Uani 1 1 d . . . . .
H34A H 0.8998 0.6628 0.9691 0.099 Uiso 1 1 calc R U . . .
H34B H 0.8054 0.7038 1.0199 0.099 Uiso 1 1 calc R U . . .
H34C H 0.7981 0.7285 0.9389 0.099 Uiso 1 1 calc R U . . .
C35 C 0.4726(13) 0.7960(13) 0.8159(8) 0.111(5) Uani 1 1 d . . . . .
H35A H 0.4042 0.8374 0.8103 0.133 Uiso 1 1 calc R U . . .
H35B H 0.5096 0.7947 0.7704 0.133 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4397(7) 0.6713(6) 0.8365(4) 0.201(3) Uani 1 1 d . . . . .
Cl2 Cl 0.5523(6) 0.8614(6) 0.8709(4) 0.214(3) Uani 1 1 d . . . . .
Cl3 Cl 0.2120(2) 0.8987(2) 0.78360(13) 0.0565(7) Uani 1 1 d . . . . .
P1 P 0.57695(17) 0.25886(17) 0.92983(11) 0.0331(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C10 1.371(12) . ?
C1 C2 1.415(11) . ?
C1 P1 1.778(9) . ?
C2 C3 1.434(11) . ?
C2 C11 1.503(11) . ?
C3 C8 1.404(12) . ?
C3 C4 1.409(12) . ?
C4 C5 1.352(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.331(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(14) . ?
C9 C10 1.358(13) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.386(11) . ?
C11 C20 1.427(11) . ?
C12 C13 1.396(11) . ?
C12 P1 1.781(8) . ?
C13 C14 1.368(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.429(12) . ?
C14 H14 0.9500 . ?
C15 C20 1.422(11) . ?
C15 C16 1.430(12) . ?
C16 C17 1.376(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.338(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.419(11) . ?
C19 H19 0.9500 . ?
C21 C22 1.360(13) . ?
C21 C26 1.389(12) . ?
C21 P1 1.788(8) . ?
C22 C23 1.386(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.362(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(14) . ?
C24 C27 1.534(12) . ?
C25 C26 1.374(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.381(12) . ?
C28 C29 1.404(12) . ?
C28 P1 1.763(9) . ?
C29 C30 1.375(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(13) . ?
C31 C34 1.499(13) . ?
C32 C33 1.364(12) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Cl1 1.656(17) . ?
C35 Cl2 1.658(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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
C10 C1 C2 124.4(8) . . ?
C10 C1 P1 126.5(7) . . ?
C2 C1 P1 108.0(6) . . ?
C1 C2 C3 116.1(7) . . ?
C1 C2 C11 112.6(7) . . ?
C3 C2 C11 131.2(7) . . ?
C8 C3 C4 117.6(8) . . ?
C8 C3 C2 118.4(8) . . ?
C4 C3 C2 123.8(8) . . ?
C5 C4 C3 122.2(9) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 118.7(10) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 121.0(9) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.7(10) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C9 120.7(8) . . ?
C3 C8 C7 119.5(10) . . ?
C9 C8 C7 119.6(9) . . ?
C10 C9 C8 121.3(8) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C1 117.9(9) . . ?
C9 C10 H10 121.1 . . ?
C1 C10 H10 121.1 . . ?
C12 C11 C20 118.2(7) . . ?
C12 C11 C2 113.0(7) . . ?
C20 C11 C2 128.5(7) . . ?
C11 C12 C13 123.8(8) . . ?
C11 C12 P1 109.4(6) . . ?
C13 C12 P1 126.5(6) . . ?
C14 C13 C12 118.9(8) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.5(8) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C20 C15 C14 121.3(8) . . ?
C20 C15 C16 118.5(8) . . ?
C14 C15 C16 120.2(8) . . ?
C17 C16 C15 120.2(9) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.2(9) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 121.1(9) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 121.7(9) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C15 117.9(8) . . ?
C19 C20 C11 124.4(7) . . ?
C15 C20 C11 117.6(8) . . ?
C22 C21 C26 119.3(8) . . ?
C22 C21 P1 118.2(7) . . ?
C26 C21 P1 122.5(7) . . ?
C21 C22 C23 121.2(9) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.5(10) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 119.9(8) . . ?
C23 C24 C27 120.7(10) . . ?
C25 C24 C27 119.4(10) . . ?
C26 C25 C24 120.8(10) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 119.4(9) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 119.4(8) . . ?
C33 C28 P1 121.4(7) . . ?
C29 C28 P1 119.1(7) . . ?
C30 C29 C28 119.0(9) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 122.2(9) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C32 117.1(8) . . ?
C30 C31 C34 121.5(9) . . ?
C32 C31 C34 121.4(9) . . ?
C33 C32 C31 122.2(9) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C28 120.1(9) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl1 C35 Cl2 116.8(11) . . ?
Cl1 C35 H35A 108.1 . . ?
Cl2 C35 H35A 108.1 . . ?
Cl1 C35 H35B 108.1 . . ?
Cl2 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C28 P1 C1 108.9(4) . . ?
C28 P1 C12 114.5(4) . . ?
C1 P1 C12 94.6(4) . . ?
C28 P1 C21 114.0(4) . . ?
C1 P1 C21 112.3(4) . . ?
C12 P1 C21 111.0(4) . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.071


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Y1_a
_database_code_depnum_ccdc_archive 'CCDC 2225461'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 B Cl2 F4 O2 P'
_chemical_formula_weight         673.28

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.0759(8)
_cell_length_b                   11.4222(8)
_cell_length_c                   27.0428(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3421.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7768
_cell_measurement_theta_min      4.667
_cell_measurement_theta_max      49.318

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.288
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26428
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6012
_reflns_number_gt                5057
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1889 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6012
_refine_ls_number_parameters     427
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.2667
_refine_ls_wR_factor_gt          0.2507
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

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 0.5556(8) 0.6010(10) 0.3791(3) 0.055(2) Uani 1 1 d . . . . .
C1 C 0.0077(5) 0.9256(6) 0.2946(2) 0.0375(14) Uani 1 1 d . . . . .
C2 C -0.0877(5) 0.8466(6) 0.2942(3) 0.0421(15) Uani 1 1 d . . . . .
H2 H -0.1081 0.8055 0.2648 0.051 Uiso 1 1 calc R U . . .
C3 C -0.1515(6) 0.8292(7) 0.3368(3) 0.0456(16) Uani 1 1 d . . . . .
H3 H -0.2223 0.7823 0.3362 0.055 Uiso 1 1 calc R U . . .
C4 C -0.1129(6) 0.8807(6) 0.3820(3) 0.0446(15) Uani 1 1 d . . . . .
C5 C -0.1704(7) 0.8517(7) 0.4269(3) 0.057(2) Uani 1 1 d . . . . .
H5 H -0.2424 0.8065 0.4266 0.069 Uiso 1 1 calc R U . . .
C6 C -0.1233(8) 0.8880(8) 0.4707(3) 0.060(2) Uani 1 1 d . . . . .
H6 H -0.1622 0.8669 0.5007 0.072 Uiso 1 1 calc R U . . .
C7 C -0.0177(7) 0.9564(7) 0.4722(3) 0.0547(18) Uani 1 1 d . . . . .
H7 H 0.0162 0.9784 0.5031 0.066 Uiso 1 1 calc R U . . .
C8 C 0.0352(7) 0.9905(6) 0.4297(2) 0.0444(15) Uani 1 1 d . . . . .
H8 H 0.1062 1.0371 0.4312 0.053 Uiso 1 1 calc R U . . .
C9 C -0.0125(6) 0.9588(6) 0.3824(2) 0.0389(14) Uani 1 1 d . . . . .
C10 C 0.0417(5) 0.9899(6) 0.3361(2) 0.0354(13) Uani 1 1 d . . . . .
C11 C 0.1366(6) 1.0779(6) 0.3254(2) 0.0362(13) Uani 1 1 d . . . . .
C12 C 0.1953(5) 1.0583(6) 0.2809(2) 0.0360(13) Uani 1 1 d . . . . .
C13 C 0.2963(5) 1.1240(6) 0.2641(2) 0.0398(14) Uani 1 1 d . . . . .
H13 H 0.3330 1.1073 0.2331 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3384(6) 1.2104(6) 0.2930(3) 0.0469(16) Uani 1 1 d . . . . .
H14 H 0.4094 1.2511 0.2834 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2789(6) 1.2424(6) 0.3380(3) 0.0404(14) Uani 1 1 d . . . . .
C16 C 0.3184(7) 1.3378(6) 0.3670(3) 0.0486(17) Uani 1 1 d . . . . .
H16 H 0.3917 1.3763 0.3587 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2554(7) 1.3743(6) 0.4052(3) 0.0564(19) Uani 1 1 d . . . . .
H17 H 0.2861 1.4369 0.4247 0.068 Uiso 1 1 calc R U . . .
C18 C 0.1424(7) 1.3231(6) 0.4184(3) 0.0494(17) Uani 1 1 d . . . . .
H18 H 0.0963 1.3536 0.4451 0.059 Uiso 1 1 calc R U . . .
C19 C 0.1022(7) 1.2298(6) 0.3920(2) 0.0427(14) Uani 1 1 d . . . . .
H19 H 0.0262 1.1964 0.4002 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1708(6) 1.1799(6) 0.3522(2) 0.0388(14) Uani 1 1 d . . . . .
C21 C 0.2020(5) 0.8224(6) 0.2351(2) 0.0382(13) Uani 1 1 d . . . . .
C22 C 0.2930(6) 0.7946(6) 0.2675(3) 0.0456(16) Uani 1 1 d . . . . .
H22 H 0.3127 0.8463 0.2938 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3565(6) 0.6898(7) 0.2615(3) 0.0497(17) Uani 1 1 d . . . . .
H23 H 0.4189 0.6707 0.2843 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3306(6) 0.6137(7) 0.2235(3) 0.0490(17) Uani 1 1 d . . . . .
C25 C 0.3968(8) 0.4990(7) 0.2179(5) 0.078(3) Uani 1 1 d . . . . .
H25A H 0.3383 0.4354 0.2139 0.117 Uiso 1 1 calc R U . . .
H25B H 0.4458 0.4847 0.2475 0.117 Uiso 1 1 calc R U . . .
H25C H 0.4494 0.5025 0.1888 0.117 Uiso 1 1 calc R U . . .
C26 C 0.2398(6) 0.6439(6) 0.1903(3) 0.0480(16) Uani 1 1 d . . . . .
H26 H 0.2210 0.5929 0.1637 0.058 Uiso 1 1 calc R U . . .
C27 C 0.1763(6) 0.7480(6) 0.1959(3) 0.0438(15) Uani 1 1 d . . . . .
H27 H 0.1151 0.7683 0.1728 0.053 Uiso 1 1 calc R U . . .
C28 C 0.0495(6) 1.0068(6) 0.1915(2) 0.0388(14) Uani 1 1 d . . . . .
C29 C 0.1184(6) 1.0161(6) 0.1493(2) 0.0408(14) Uani 1 1 d . . . . .
H29 H 0.1994 0.9889 0.1490 0.049 Uiso 1 1 calc R U . . .
C30 C 0.0678(7) 1.0659(7) 0.1071(3) 0.0497(17) Uani 1 1 d . . . . .
H30 H 0.1147 1.0716 0.0777 0.060 Uiso 1 1 calc R U . . .
C31 C -0.0498(7) 1.1072(6) 0.1072(3) 0.0481(17) Uani 1 1 d . . . . .
C32 C -0.1022(9) 1.1587(8) 0.0611(4) 0.070(2) Uani 1 1 d . . . . .
H32A H -0.1424 1.0971 0.0420 0.105 Uiso 1 1 calc R U . . .
H32B H -0.0375 1.1934 0.0412 0.105 Uiso 1 1 calc R U . . .
H32C H -0.1610 1.2193 0.0699 0.105 Uiso 1 1 calc R U . . .
C33 C -0.1164(7) 1.0972(7) 0.1501(3) 0.0525(18) Uani 1 1 d . . . . .
H33 H -0.1975 1.1243 0.1505 0.063 Uiso 1 1 calc R U . . .
C34 C -0.0685(6) 1.0489(7) 0.1921(3) 0.0494(16) Uani 1 1 d . . . . .
H34 H -0.1154 1.0443 0.2215 0.059 Uiso 1 1 calc R U . . .
C35 C 0.0583(18) 0.1111(16) 0.9311(5) 0.130(6) Uani 1 1 d . . . . .
H35A H 0.0480 0.1916 0.9217 0.156 Uiso 1 1 d R U . . .
H35B H -0.0173 0.0807 0.9428 0.156 Uiso 1 1 d R U . . .
Cl1 Cl 0.1766(6) 0.0957(6) 0.9794(2) 0.114(2) Uani 0.633(9) 1 d . . P . .
Cl2 Cl 0.1126(11) 0.0292(10) 0.8815(2) 0.174(5) Uani 0.633(9) 1 d . . P . .
Cl1' Cl -0.0522(18) -0.0037(14) 0.9312(7) 0.170(7) Uani 0.367(9) 1 d . . P . .
Cl2' Cl 0.1743(15) 0.1204(18) 0.9093(10) 0.188(9) Uani 0.367(9) 1 d . . P . .
F1 F 0.5690(5) 0.5086(6) 0.3456(2) 0.094(2) Uani 1 1 d . . . . .
F2 F 0.6342(6) 0.5914(8) 0.4173(2) 0.102(2) Uani 1 1 d . . . . .
F3 F 0.5813(6) 0.7011(6) 0.3519(3) 0.102(2) Uani 1 1 d . . . . .
F4 F 0.4364(4) 0.6048(5) 0.3959(2) 0.0775(15) Uani 1 1 d . . . . .
O1 O 0.2913(8) 0.2959(9) 0.5510(3) 0.128(4) Uani 1 1 d . . . . .
H1B H 0.2291 0.3388 0.5542 0.154 Uiso 1 1 d DR U . . .
H1A H 0.2714 0.2250 0.5460 0.154 Uiso 1 1 d DR U . . .
O2 O 0.0351(8) 0.2250(11) 0.5426(3) 0.135(4) Uani 1 1 d . . . . .
H2B H 0.0988 0.1888 0.5340 0.162 Uiso 1 1 d DR U . . .
H2A H 0.0543 0.2867 0.5583 0.162 Uiso 1 1 d DR U . . .
P1 P 0.11447(13) 0.94995(14) 0.24657(6) 0.0356(4) 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
B1 F2 1.354(11) . ?
B1 F3 1.389(11) . ?
B1 F4 1.397(10) . ?
B1 F1 1.399(12) . ?
C1 C2 1.389(9) . ?
C1 C10 1.394(9) . ?
C1 P1 1.779(6) . ?
C2 C3 1.366(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.423(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(10) . ?
C4 C9 1.425(10) . ?
C5 C6 1.358(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.347(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.432(9) . ?
C10 C11 1.483(9) . ?
C11 C12 1.387(8) . ?
C11 C20 1.423(9) . ?
C12 C13 1.421(9) . ?
C12 P1 1.787(6) . ?
C13 C14 1.343(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.431(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(10) . ?
C15 C20 1.446(9) . ?
C16 C17 1.316(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.426(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.358(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.437(9) . ?
C19 H19 0.9500 . ?
C21 C22 1.373(9) . ?
C21 C27 1.388(10) . ?
C21 P1 1.778(7) . ?
C22 C23 1.397(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(11) . ?
C23 H23 0.9500 . ?
C24 C26 1.390(11) . ?
C24 C25 1.508(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.390(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.377(9) . ?
C28 C34 1.393(10) . ?
C28 P1 1.778(6) . ?
C29 C30 1.393(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(11) . ?
C30 H30 0.9500 . ?
C31 C33 1.381(12) . ?
C31 C32 1.495(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.369(11) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 Cl2' 1.42(2) . ?
C35 Cl2 1.744(15) . ?
C35 Cl1' 1.79(2) . ?
C35 Cl1 1.858(19) . ?
C35 H35A 0.9601 . ?
C35 H35B 0.9600 . ?
Cl1' H35B 1.0851 . ?
Cl2' H35A 1.6525 . ?
O1 H1B 0.8500 . ?
O1 H1A 0.8500 . ?
O2 H2B 0.8501 . ?
O2 H2A 0.8499 . ?

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
F2 B1 F3 109.8(8) . . ?
F2 B1 F4 111.2(7) . . ?
F3 B1 F4 109.9(8) . . ?
F2 B1 F1 111.3(9) . . ?
F3 B1 F1 104.9(7) . . ?
F4 B1 F1 109.5(7) . . ?
C2 C1 C10 123.7(6) . . ?
C2 C1 P1 127.0(5) . . ?
C10 C1 P1 109.0(4) . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 C9 119.5(7) . . ?
C3 C4 C9 120.0(6) . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.9(7) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 119.8(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 121.9(7) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C8 116.9(6) . . ?
C4 C9 C10 118.4(6) . . ?
C8 C9 C10 124.3(6) . . ?
C1 C10 C9 117.4(6) . . ?
C1 C10 C11 113.0(5) . . ?
C9 C10 C11 129.5(6) . . ?
C12 C11 C20 116.7(6) . . ?
C12 C11 C10 113.2(6) . . ?
C20 C11 C10 130.1(6) . . ?
C11 C12 C13 124.1(6) . . ?
C11 C12 P1 109.1(5) . . ?
C13 C12 P1 126.5(5) . . ?
C14 C13 C12 118.4(6) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 121.6(6) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 121.8(6) . . ?
C16 C15 C20 119.4(6) . . ?
C14 C15 C20 118.7(6) . . ?
C17 C16 C15 121.1(7) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 122.1(7) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 118.6(7) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 122.1(7) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C11 C20 C19 124.4(6) . . ?
C11 C20 C15 119.4(6) . . ?
C19 C20 C15 116.1(6) . . ?
C22 C21 C27 119.8(6) . . ?
C22 C21 P1 118.6(5) . . ?
C27 C21 P1 121.6(5) . . ?
C21 C22 C23 119.7(7) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C26 118.4(7) . . ?
C23 C24 C25 121.4(7) . . ?
C26 C24 C25 120.2(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 C27 120.6(7) . . ?
C24 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C21 C27 C26 120.1(6) . . ?
C21 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C34 120.3(6) . . ?
C29 C28 P1 119.9(5) . . ?
C34 C28 P1 119.7(5) . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 121.0(7) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C33 C31 C30 118.4(7) . . ?
C33 C31 C32 121.8(7) . . ?
C30 C31 C32 119.8(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 121.6(7) . . ?
C34 C33 H33 119.2 . . ?
C31 C33 H33 119.2 . . ?
C33 C34 C28 119.5(7) . . ?
C33 C34 H34 120.3 . . ?
C28 C34 H34 120.3 . . ?
Cl2' C35 Cl2 53.6(11) . . ?
Cl2' C35 Cl1' 132.3(17) . . ?
Cl2 C35 Cl1' 81.0(11) . . ?
Cl2' C35 Cl1 70.2(14) . . ?
Cl2 C35 Cl1 104.3(10) . . ?
Cl1' C35 Cl1 114.3(11) . . ?
Cl2' C35 H35A 85.7 . . ?
Cl2 C35 H35A 110.5 . . ?
Cl1' C35 H35A 128.3 . . ?
Cl1 C35 H35A 111.1 . . ?
Cl2' C35 H35B 162.6 . . ?
Cl2 C35 H35B 111.1 . . ?
Cl1' C35 H35B 30.7 . . ?
Cl1 C35 H35B 110.5 . . ?
H35A C35 H35B 109.2 . . ?
C35 Cl1' H35B 26.8 . . ?
C35 Cl2' H35A 35.4 . . ?
H1B O1 H1A 110.8 . . ?
H2B O2 H2A 109.4 . . ?
C21 P1 C28 111.9(3) . . ?
C21 P1 C1 111.2(3) . . ?
C28 P1 C1 113.6(3) . . ?
C21 P1 C12 112.7(3) . . ?
C28 P1 C12 112.6(3) . . ?
C1 P1 C12 93.6(3) . . ?

_refine_diff_density_max         1.187
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.119


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_20211220YBSCH3MNCL_0m
_database_code_depnum_ccdc_archive 'CCDC 2130479'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H28 Cl3 P'
_chemical_formula_weight         585.89

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.200(4)
_cell_length_b                   12.614(3)
_cell_length_c                   19.437(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2991.1(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5129
_cell_measurement_theta_min      4.661
_cell_measurement_theta_max      53.715

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.383
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'in air'
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22731
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5268
_reflns_number_gt                4048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0921P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1341 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5268
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3251(5) 0.8322(4) 0.1044(3) 0.0404(14) Uani 1 1 d . . . . .
C2 C 0.2975(5) 0.9076(4) 0.0549(2) 0.0363(12) Uani 1 1 d . . . . .
C3 C 0.1985(5) 0.9660(4) 0.0643(3) 0.0364(12) Uani 1 1 d . . . . .
C4 C 0.1423(5) 1.0224(4) 0.0130(3) 0.0422(14) Uani 1 1 d . . . . .
H4 H 0.1726 1.0259 -0.0320 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0450(6) 1.0726(5) 0.0261(3) 0.0501(16) Uani 1 1 d . . . . .
H5 H 0.0078 1.1085 -0.0100 0.060 Uiso 1 1 calc R U . . .
C6 C -0.0004(6) 1.0715(5) 0.0928(4) 0.0545(17) Uani 1 1 d . . . . .
H6 H -0.0647 1.1112 0.1026 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0472(6) 1.0145(5) 0.1419(3) 0.0528(17) Uani 1 1 d . . . . .
H7 H 0.0138 1.0115 0.1860 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1459(5) 0.9581(4) 0.1308(3) 0.0434(15) Uani 1 1 d . . . . .
C9 C 0.1868(6) 0.8878(5) 0.1806(3) 0.0536(17) Uani 1 1 d . . . . .
H9 H 0.1550 0.8877 0.2253 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2703(6) 0.8200(5) 0.1668(3) 0.0471(15) Uani 1 1 d . . . . .
H10 H 0.2908 0.7663 0.1986 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3775(5) 0.9081(4) -0.0045(2) 0.0355(13) Uani 1 1 d . . . . .
C12 C 0.4429(5) 0.8168(4) -0.0078(3) 0.0385(14) Uani 1 1 d . . . . .
C13 C 0.5203(5) 0.7975(5) -0.0590(3) 0.0447(14) Uani 1 1 d . . . . .
H13 H 0.5623 0.7341 -0.0588 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5347(6) 0.8722(5) -0.1102(3) 0.0491(16) Uani 1 1 d . . . . .
H14 H 0.5825 0.8580 -0.1477 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4782(5) 0.9697(5) -0.1065(3) 0.0431(14) Uani 1 1 d . . . . .
C16 C 0.4984(5) 1.0495(5) -0.1574(3) 0.0482(16) Uani 1 1 d . . . . .
H16 H 0.5462 1.0350 -0.1948 0.058 Uiso 1 1 calc R U . . .
C17 C 0.4492(6) 1.1460(5) -0.1522(3) 0.0529(17) Uani 1 1 d . . . . .
H17 H 0.4630 1.1982 -0.1863 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3776(6) 1.1700(5) -0.0968(3) 0.0547(17) Uani 1 1 d . . . . .
H18 H 0.3431 1.2374 -0.0938 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3594(5) 1.0948(4) -0.0481(3) 0.0429(14) Uani 1 1 d . . . . .
H19 H 0.3167 1.1130 -0.0090 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4008(5) 0.9918(4) -0.0530(3) 0.0376(13) Uani 1 1 d . . . . .
C21 C 0.5436(5) 0.7300(4) 0.1189(3) 0.0422(14) Uani 1 1 d . . . . .
C22 C 0.5893(6) 0.8241(5) 0.1436(3) 0.0540(17) Uani 1 1 d . . . . .
H22 H 0.5551 0.8900 0.1337 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6841(6) 0.8217(5) 0.1824(3) 0.0556(18) Uani 1 1 d . . . . .
H23 H 0.7150 0.8859 0.1991 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7345(6) 0.7250(6) 0.1971(3) 0.0549(17) Uani 1 1 d . . . . .
C25 C 0.6902(6) 0.6318(5) 0.1725(3) 0.0571(18) Uani 1 1 d . . . . .
H25 H 0.7249 0.5661 0.1825 0.068 Uiso 1 1 calc R U . . .
C26 C 0.5949(6) 0.6337(5) 0.1332(3) 0.0511(17) Uani 1 1 d . . . . .
H26 H 0.5647 0.5694 0.1162 0.061 Uiso 1 1 calc R U . . .
C27 C 0.8384(7) 0.7220(7) 0.2415(4) 0.081(3) Uani 1 1 d . . . . .
H27A H 0.8814 0.7865 0.2335 0.122 Uiso 1 1 calc R U . . .
H27B H 0.8823 0.6598 0.2291 0.122 Uiso 1 1 calc R U . . .
H27C H 0.8179 0.7178 0.2901 0.122 Uiso 1 1 calc R U . . .
C28 C 0.3548(5) 0.6166(4) 0.0536(3) 0.0456(15) Uani 1 1 d . . . . .
C29 C 0.3154(6) 0.5921(5) -0.0119(3) 0.0536(17) Uani 1 1 d . . . . .
H29 H 0.3295 0.6386 -0.0493 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2566(6) 0.5012(5) -0.0223(3) 0.0555(17) Uani 1 1 d . . . . .
H30 H 0.2299 0.4859 -0.0671 0.067 Uiso 1 1 calc R U . . .
C31 C 0.2350(6) 0.4312(5) 0.0302(3) 0.0531(17) Uani 1 1 d . . . . .
C32 C 0.2763(6) 0.4561(5) 0.0961(4) 0.0567(17) Uani 1 1 d . . . . .
H32 H 0.2645 0.4083 0.1331 0.068 Uiso 1 1 calc R U . . .
C33 C 0.3331(6) 0.5482(5) 0.1077(3) 0.0491(16) Uani 1 1 d . . . . .
H33 H 0.3576 0.5651 0.1528 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1728(7) 0.3303(6) 0.0183(5) 0.079(2) Uani 1 1 d . . . . .
H34A H 0.1659 0.2915 0.0618 0.119 Uiso 1 1 calc R U . . .
H34B H 0.0997 0.3469 0.0005 0.119 Uiso 1 1 calc R U . . .
H34C H 0.2123 0.2864 -0.0152 0.119 Uiso 1 1 calc R U . . .
C35 C 0.5237(8) 0.2026(7) 0.1870(4) 0.083(3) Uani 1 1 d . . . . .
H35A H 0.5941 0.1636 0.1894 0.100 Uiso 1 1 calc R U . . .
H35B H 0.4918 0.2029 0.2338 0.100 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5504(4) 0.3324(2) 0.16281(17) 0.1459(14) Uani 1 1 d . . . . .
Cl2 Cl 0.4361(4) 0.1349(4) 0.13283(19) 0.1807(19) Uani 1 1 d . . . . .
Cl3 Cl 0.78547(17) 0.09414(14) 0.22095(8) 0.0648(5) Uani 1 1 d . . . . .
P1 P 0.42112(14) 0.74057(11) 0.06838(7) 0.0399(4) 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 1.393(7) . ?
C1 C10 1.394(8) . ?
C1 P1 1.788(6) . ?
C2 C3 1.426(8) . ?
C2 C11 1.512(7) . ?
C3 C4 1.405(8) . ?
C3 C8 1.446(8) . ?
C4 C5 1.369(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.328(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(9) . ?
C9 C10 1.357(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.402(8) . ?
C11 C20 1.444(7) . ?
C12 C13 1.393(8) . ?
C12 P1 1.786(5) . ?
C13 C14 1.382(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(9) . ?
C14 H14 0.9500 . ?
C15 C20 1.431(8) . ?
C15 C16 1.433(8) . ?
C16 C17 1.361(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.359(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(8) . ?
C19 H19 0.9500 . ?
C21 C26 1.395(8) . ?
C21 C22 1.396(8) . ?
C21 P1 1.793(6) . ?
C22 C23 1.381(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(9) . ?
C24 C27 1.534(10) . ?
C25 C26 1.392(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.385(8) . ?
C28 C29 1.397(8) . ?
C28 P1 1.784(6) . ?
C29 C30 1.367(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.411(10) . ?
C31 C34 1.500(9) . ?
C32 C33 1.371(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Cl2 1.727(9) . ?
C35 Cl1 1.735(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

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 C10 124.1(6) . . ?
C2 C1 P1 109.2(4) . . ?
C10 C1 P1 125.7(4) . . ?
C1 C2 C3 117.9(5) . . ?
C1 C2 C11 111.9(5) . . ?
C3 C2 C11 130.0(5) . . ?
C4 C3 C2 125.7(5) . . ?
C4 C3 C8 116.9(5) . . ?
C2 C3 C8 117.1(5) . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 119.6(6) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 122.3(6) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 C3 120.1(6) . . ?
C7 C8 C3 118.6(6) . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C1 117.6(5) . . ?
C9 C10 H10 121.2 . . ?
C1 C10 H10 121.2 . . ?
C12 C11 C20 117.3(5) . . ?
C12 C11 C2 113.5(5) . . ?
C20 C11 C2 128.9(5) . . ?
C13 C12 C11 124.2(5) . . ?
C13 C12 P1 126.8(4) . . ?
C11 C12 P1 108.6(4) . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.7(6) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C20 121.9(5) . . ?
C14 C15 C16 119.5(6) . . ?
C20 C15 C16 118.6(5) . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.3(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 118.7(6) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 122.9(6) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C15 118.0(5) . . ?
C19 C20 C11 124.3(5) . . ?
C15 C20 C11 117.5(5) . . ?
C26 C21 C22 119.5(6) . . ?
C26 C21 P1 123.2(5) . . ?
C22 C21 P1 117.3(5) . . ?
C23 C22 C21 120.2(6) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.0(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.1(6) . . ?
C25 C24 C27 119.8(6) . . ?
C23 C24 C27 120.1(6) . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 119.2(6) . . ?
C33 C28 P1 120.7(4) . . ?
C29 C28 P1 119.8(5) . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.9(6) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 117.5(6) . . ?
C30 C31 C34 121.8(6) . . ?
C32 C31 C34 120.7(7) . . ?
C33 C32 C31 121.2(6) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C28 120.0(6) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl2 C35 Cl1 114.7(5) . . ?
Cl2 C35 H35A 108.6 . . ?
Cl1 C35 H35A 108.6 . . ?
Cl2 C35 H35B 108.6 . . ?
Cl1 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C28 P1 C12 114.0(3) . . ?
C28 P1 C1 109.4(3) . . ?
C12 P1 C1 94.2(2) . . ?
C28 P1 C21 113.6(3) . . ?
C12 P1 C21 111.7(3) . . ?
C1 P1 C21 112.3(3) . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.054


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_y1_sqd
_database_code_depnum_ccdc_archive 'CCDC 2225466'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 B F4 P'
_chemical_formula_weight         552.33

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   11.0745(7)
_cell_length_b                   11.4366(8)
_cell_length_c                   27.0879(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3430.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6120
_cell_measurement_theta_min      4.662
_cell_measurement_theta_max      43.826

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.120
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32383
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7872
_reflns_number_gt                5175
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1616 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7872
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4452(5) 0.6016(6) 0.3793(2) 0.0590(15) Uani 1 1 d . . . . .
C6 C 1.1251(5) 0.8891(4) 0.47004(17) 0.0570(12) Uani 1 1 d . . . . .
H6 H 1.1661 0.8703 0.4998 0.068 Uiso 1 1 calc R U . . .
C7 C 1.1690(4) 0.8518(4) 0.42737(18) 0.0531(12) Uani 1 1 d . . . . .
H7 H 1.2398 0.8048 0.4274 0.064 Uiso 1 1 calc R U . . .
C15 C 0.7209(3) 1.2424(4) 0.33764(15) 0.0388(9) Uani 1 1 d . . . . .
C17 C 0.7459(4) 1.3750(4) 0.40504(18) 0.0552(12) Uani 1 1 d . . . . .
H17 H 0.7159 1.4380 0.4243 0.066 Uiso 1 1 calc R U . . .
C18 C 0.8566(4) 1.3236(4) 0.41726(16) 0.0481(11) Uani 1 1 d . . . . .
H18 H 0.9030 1.3543 0.4438 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8294(3) 1.1806(4) 0.35287(14) 0.0363(9) Uani 1 1 d . . . . .
C21 C 0.9508(3) 1.0069(4) 0.19183(14) 0.0384(9) Uani 1 1 d . . . . .
C25 C 1.1181(4) 1.0985(4) 0.15020(16) 0.0511(11) Uani 1 1 d . . . . .
H25 H 1.1984 1.1275 0.1508 0.061 Uiso 1 1 calc R U . . .
C27 C 1.1045(5) 1.1583(5) 0.06137(19) 0.0693(15) Uani 1 1 d . . . . .
H27A H 1.1777 1.2020 0.0699 0.104 Uiso 1 1 calc R U . . .
H27B H 1.0460 1.2111 0.0458 0.104 Uiso 1 1 calc R U . . .
H27C H 1.1249 1.0952 0.0383 0.104 Uiso 1 1 calc R U . . .
C34 C 0.6021(4) 0.4995(4) 0.2202(2) 0.0763(16) Uani 1 1 d . . . . .
H34A H 0.5625 0.4946 0.1879 0.114 Uiso 1 1 calc R U . . .
H34B H 0.5410 0.4957 0.2463 0.114 Uiso 1 1 calc R U . . .
H34C H 0.6586 0.4342 0.2239 0.114 Uiso 1 1 calc R U . . .
C10 C 1.0882(3) 0.8444(4) 0.29429(16) 0.0433(10) Uani 1 1 d . . . . .
H10 H 1.1079 0.8024 0.2651 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7049(3) 1.1228(4) 0.26406(15) 0.0411(10) Uani 1 1 d . . . . .
H13 H 0.6684 1.1065 0.2331 0.049 Uiso 1 1 calc R U . . .
C19 C 0.8987(4) 1.2291(4) 0.39126(14) 0.0398(9) Uani 1 1 d . . . . .
H19 H 0.9750 1.1962 0.3992 0.048 Uiso 1 1 calc R U . . .
C3 C 1.0115(3) 0.9588(3) 0.38245(14) 0.0356(8) Uani 1 1 d . . . . .
C11 C 0.8632(3) 1.0784(3) 0.32559(13) 0.0332(8) Uani 1 1 d . . . . .
C14 C 0.6612(4) 1.2098(4) 0.29379(16) 0.0439(10) Uani 1 1 d . . . . .
H14 H 0.5890 1.2491 0.2847 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8056(3) 1.0576(4) 0.28051(13) 0.0365(9) Uani 1 1 d . . . . .
C29 C 0.7046(4) 0.7938(4) 0.26809(16) 0.0449(10) Uani 1 1 d . . . . .
H29 H 0.6851 0.8456 0.2943 0.054 Uiso 1 1 calc R U . . .
C33 C 0.8237(4) 0.7472(4) 0.19601(15) 0.0412(10) Uani 1 1 d . . . . .
H33 H 0.8856 0.7667 0.1731 0.049 Uiso 1 1 calc R U . . .
C1 C 0.9922(3) 0.9259(3) 0.29492(14) 0.0373(9) Uani 1 1 d . . . . .
C26 C 1.0696(3) 1.0475(4) 0.19261(15) 0.0455(10) Uani 1 1 d . . . . .
H26 H 1.1170 1.0405 0.2217 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7600(4) 0.6438(4) 0.19046(18) 0.0476(11) Uani 1 1 d . . . . .
H32 H 0.7779 0.5935 0.1635 0.057 Uiso 1 1 calc R U . . .
C4 C 0.9634(4) 0.9893(4) 0.42923(14) 0.0426(10) Uani 1 1 d . . . . .
H4 H 0.8911 1.0339 0.4310 0.051 Uiso 1 1 calc R U . . .
C9 C 1.1510(3) 0.8281(4) 0.33653(17) 0.0461(11) Uani 1 1 d . . . . .
H9 H 1.2217 0.7810 0.3360 0.055 Uiso 1 1 calc R U . . .
C2 C 0.9585(3) 0.9898(3) 0.33638(13) 0.0330(8) Uani 1 1 d . . . . .
C31 C 0.6696(4) 0.6127(4) 0.22400(18) 0.0484(11) Uani 1 1 d . . . . .
C22 C 0.8817(4) 1.0161(4) 0.14844(14) 0.0428(9) Uani 1 1 d . . . . .
H22 H 0.8011 0.9877 0.1476 0.051 Uiso 1 1 calc R U . . .
C28 C 0.7978(3) 0.8221(4) 0.23464(14) 0.0376(9) Uani 1 1 d . . . . .
C16 C 0.6809(4) 1.3357(4) 0.36590(16) 0.0477(11) Uani 1 1 d . . . . .
H16 H 0.6068 1.3727 0.3578 0.057 Uiso 1 1 calc R U . . .
C30 C 0.6420(4) 0.6905(4) 0.26236(17) 0.0497(11) Uani 1 1 d . . . . .
H30 H 0.5791 0.6717 0.2848 0.060 Uiso 1 1 calc R U . . .
C8 C 1.1136(4) 0.8799(4) 0.38168(15) 0.0430(9) Uani 1 1 d . . . . .
C5 C 1.0196(4) 0.9554(4) 0.47202(16) 0.0559(12) Uani 1 1 d . . . . .
H5 H 0.9866 0.9772 0.5031 0.067 Uiso 1 1 calc R U . . .
C23 C 0.9320(4) 1.0665(4) 0.10739(16) 0.0483(11) Uani 1 1 d . . . . .
H23 H 0.8848 1.0738 0.0783 0.058 Uiso 1 1 calc R U . . .
C24 C 1.0506(4) 1.1073(4) 0.10725(17) 0.0493(11) Uani 1 1 d . . . . .
F1 F 0.5613(2) 0.6030(3) 0.39544(12) 0.0808(9) Uani 1 1 d . . . . .
F2 F 0.4187(3) 0.7014(3) 0.35211(13) 0.0955(12) Uani 1 1 d . . . . .
F3 F 0.4303(3) 0.5097(3) 0.34627(13) 0.0969(12) Uani 1 1 d . . . . .
F4 F 0.3672(3) 0.5913(4) 0.41706(11) 0.1048(13) Uani 1 1 d . . . . .
P1 P 0.88563(8) 0.95005(9) 0.24652(3) 0.0352(2) 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
B1 F4 1.344(6) . ?
B1 F1 1.357(6) . ?
B1 F2 1.390(7) . ?
B1 F3 1.390(7) . ?
C6 C7 1.325(6) . ?
C6 C5 1.393(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(6) . ?
C7 H7 0.9500 . ?
C15 C16 1.386(6) . ?
C15 C14 1.410(6) . ?
C15 C20 1.453(5) . ?
C17 C16 1.358(6) . ?
C17 C18 1.400(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(6) . ?
C18 H18 0.9500 . ?
C20 C19 1.407(5) . ?
C20 C11 1.433(5) . ?
C21 C26 1.395(5) . ?
C21 C22 1.407(6) . ?
C21 P1 1.772(4) . ?
C25 C24 1.386(6) . ?
C25 C26 1.395(6) . ?
C25 H25 0.9500 . ?
C27 C24 1.497(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 C31 1.499(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C10 C9 1.352(6) . ?
C10 C1 1.413(5) . ?
C10 H10 0.9500 . ?
C13 C14 1.369(6) . ?
C13 C12 1.414(6) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C3 C4 1.418(5) . ?
C3 C2 1.424(5) . ?
C3 C8 1.447(5) . ?
C11 C12 1.398(5) . ?
C11 C2 1.492(5) . ?
C14 H14 0.9500 . ?
C12 P1 1.774(4) . ?
C29 C30 1.378(6) . ?
C29 C28 1.411(5) . ?
C29 H29 0.9500 . ?
C33 C28 1.382(6) . ?
C33 C32 1.385(6) . ?
C33 H33 0.9500 . ?
C1 C2 1.391(5) . ?
C1 P1 1.786(4) . ?
C26 H26 0.9500 . ?
C32 C31 1.398(6) . ?
C32 H32 0.9500 . ?
C4 C5 1.372(6) . ?
C4 H4 0.9500 . ?
C9 C8 1.421(6) . ?
C9 H9 0.9500 . ?
C31 C30 1.401(6) . ?
C22 C23 1.371(6) . ?
C22 H22 0.9500 . ?
C28 P1 1.786(4) . ?
C16 H16 0.9500 . ?
C30 H30 0.9500 . ?
C5 H5 0.9500 . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F4 B1 F1 111.4(4) . . ?
F4 B1 F2 109.8(4) . . ?
F1 B1 F2 111.1(5) . . ?
F4 B1 F3 110.3(5) . . ?
F1 B1 F3 109.2(4) . . ?
F2 B1 F3 104.7(4) . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 122.0(4) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 C20 118.8(4) . . ?
C14 C15 C20 119.9(4) . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C20 C11 124.1(3) . . ?
C19 C20 C15 118.0(4) . . ?
C11 C20 C15 117.8(3) . . ?
C26 C21 C22 120.1(4) . . ?
C26 C21 P1 119.6(3) . . ?
C22 C21 P1 120.3(3) . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C10 C1 117.9(4) . . ?
C9 C10 H10 121.1 . . ?
C1 C10 H10 121.1 . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C4 C3 C2 124.6(3) . . ?
C4 C3 C8 117.4(3) . . ?
C2 C3 C8 117.7(3) . . ?
C12 C11 C20 118.1(3) . . ?
C12 C11 C2 112.2(3) . . ?
C20 C11 C2 129.6(3) . . ?
C13 C14 C15 121.4(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C11 C12 C13 123.1(4) . . ?
C11 C12 P1 110.1(3) . . ?
C13 C12 P1 126.6(3) . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C28 C33 C32 120.3(4) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C2 C1 C10 123.9(4) . . ?
C2 C1 P1 109.5(3) . . ?
C10 C1 P1 126.2(3) . . ?
C21 C26 C25 119.3(4) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 C11 112.9(3) . . ?
C3 C2 C11 129.2(3) . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 C34 122.2(4) . . ?
C30 C31 C34 119.4(4) . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C33 C28 C29 119.7(4) . . ?
C33 C28 P1 122.1(3) . . ?
C29 C28 P1 118.0(3) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C29 C30 C31 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C7 C8 C9 122.0(4) . . ?
C7 C8 C3 117.8(4) . . ?
C9 C8 C3 120.0(3) . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C22 C23 C24 121.7(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 C27 120.7(4) . . ?
C23 C24 C27 120.5(4) . . ?
C21 P1 C12 112.52(19) . . ?
C21 P1 C1 113.67(18) . . ?
C12 P1 C1 93.24(17) . . ?
C21 P1 C28 111.84(19) . . ?
C12 P1 C28 112.93(19) . . ?
C1 P1 C28 111.42(18) . . ?

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.044


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_20220605yb6b4_0m
_database_code_depnum_ccdc_archive 'CCDC 2225471'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H50 Cl6 Mn2 O10 P2'
_chemical_formula_weight         1291.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6233(14)
_cell_length_b                   18.799(3)
_cell_length_c                   19.623(3)
_cell_angle_alpha                113.171(5)
_cell_angle_beta                 95.078(6)
_cell_angle_gamma                93.304(5)
_cell_volume                     2898.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7310
_cell_measurement_theta_min      4.738
_cell_measurement_theta_max      54.909

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.825
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21215
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10165
_reflns_number_gt                7104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1268P)²+0.4618P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10165
_refine_ls_number_parameters     723
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2322
_refine_ls_wR_factor_gt          0.2056
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48507(10) 0.85575(5) 0.48901(4) 0.0483(2) Uani 1 1 d . . . . .
Mn2 Mn 1.04601(11) 0.67041(5) 0.93472(5) 0.0577(3) Uani 1 1 d . . . . .
C1 C 0.6687(5) 1.0531(2) 0.1864(2) 0.0325(9) Uani 1 1 d . . . . .
C2 C 0.6491(5) 1.0751(2) 0.1247(2) 0.0306(9) Uani 1 1 d . . . . .
C3 C 0.5754(6) 1.1424(2) 0.1393(2) 0.0347(10) Uani 1 1 d . . . . .
C4 C 0.4678(7) 1.2469(3) 0.1346(3) 0.0498(13) Uani 1 1 d . . . . .
H4A H 0.5307 1.2943 0.1384 0.060 Uiso 1 1 calc R U . . .
H4B H 0.3615 1.2455 0.1102 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5281(5) 1.1831(2) 0.2085(2) 0.0359(10) Uani 1 1 d . . . . .
C6 C 0.5463(6) 1.1613(3) 0.2671(2) 0.0411(11) Uani 1 1 d . . . . .
H6 H 0.5114 1.1907 0.3137 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6191(6) 1.0934(2) 0.2550(2) 0.0368(10) Uani 1 1 d . . . . .
H7 H 0.6342 1.0752 0.2936 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7875(5) 0.9610(2) 0.0685(2) 0.0310(9) Uani 1 1 d . . . . .
C9 C 0.7166(5) 1.0241(2) 0.0591(2) 0.0298(9) Uani 1 1 d . . . . .
C10 C 0.7230(5) 1.0266(2) -0.0101(2) 0.0314(9) Uani 1 1 d . . . . .
C11 C 0.7233(6) 1.0600(3) -0.1079(3) 0.0457(12) Uani 1 1 d . . . . .
H11A H 0.6382 1.0567 -0.1466 0.055 Uiso 1 1 calc R U . . .
H11B H 0.8055 1.1011 -0.1036 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7959(5) 0.9711(3) -0.0650(2) 0.0362(10) Uani 1 1 d . . . . .
C13 C 0.8620(6) 0.9113(3) -0.0557(2) 0.0401(11) Uani 1 1 d . . . . .
H13 H 0.9089 0.8742 -0.0947 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8586(5) 0.9064(2) 0.0135(2) 0.0358(10) Uani 1 1 d . . . . .
H14 H 0.9050 0.8659 0.0227 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6421(5) 0.8840(2) 0.1564(2) 0.0354(10) Uani 1 1 d . . . . .
C16 C 0.6051(6) 0.8821(3) 0.2240(3) 0.0432(11) Uani 1 1 d . . . . .
H16 H 0.6513 0.9213 0.2703 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5014(7) 0.8228(3) 0.2226(4) 0.0591(15) Uani 1 1 d . . . . .
H17 H 0.4754 0.8220 0.2684 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4354(7) 0.7654(4) 0.1568(4) 0.0682(18) Uani 1 1 d . . . . .
H18 H 0.3652 0.7247 0.1571 0.082 Uiso 1 1 calc R U . . .
C19 C 0.4709(7) 0.7663(3) 0.0888(3) 0.0589(15) Uani 1 1 d . . . . .
H19 H 0.4234 0.7267 0.0430 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5754(6) 0.8251(2) 0.0883(3) 0.0422(11) Uani 1 1 d . . . . .
H20 H 0.6015 0.8254 0.0423 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9404(5) 0.9775(2) 0.2211(2) 0.0343(10) Uani 1 1 d . . . . .
C22 C 1.0002(6) 0.9116(3) 0.2253(2) 0.0400(11) Uani 1 1 d . . . . .
H22 H 0.9470 0.8613 0.1972 0.048 Uiso 1 1 calc R U . . .
C23 C 1.1380(7) 0.9206(3) 0.2711(3) 0.0549(14) Uani 1 1 d . . . . .
H23 H 1.1802 0.8762 0.2741 0.066 Uiso 1 1 calc R U . . .
C24 C 1.2139(7) 0.9933(4) 0.3122(3) 0.0591(15) Uani 1 1 d . . . . .
H24 H 1.3075 0.9989 0.3440 0.071 Uiso 1 1 calc R U . . .
C25 C 1.1560(7) 1.0582(3) 0.3077(3) 0.0565(14) Uani 1 1 d . . . . .
H25 H 1.2106 1.1081 0.3357 0.068 Uiso 1 1 calc R U . . .
C26 C 1.0193(6) 1.0509(3) 0.2629(2) 0.0444(12) Uani 1 1 d . . . . .
H26 H 0.9786 1.0959 0.2603 0.053 Uiso 1 1 calc R U . . .
C27 C 1.0344(5) 0.6445(2) 0.4498(2) 0.0363(10) Uani 1 1 d . . . . .
C28 C 0.9308(5) 0.6075(2) 0.4813(2) 0.0326(9) Uani 1 1 d . . . . .
C29 C 0.9047(5) 0.6505(2) 0.5524(2) 0.0334(10) Uani 1 1 d . . . . .
C30 C 0.8107(7) 0.7040(3) 0.6629(3) 0.0484(13) Uani 1 1 d . . . . .
H30A H 0.7095 0.7261 0.6617 0.058 Uiso 1 1 calc R U . . .
H30B H 0.8267 0.6939 0.7088 0.058 Uiso 1 1 calc R U . . .
C31 C 0.9806(6) 0.7267(2) 0.5917(3) 0.0417(11) Uani 1 1 d . . . . .
C32 C 1.0808(6) 0.7613(3) 0.5617(3) 0.0456(12) Uani 1 1 d . . . . .
H32 H 1.1301 0.8124 0.5897 0.055 Uiso 1 1 calc R U . . .
C33 C 1.1090(6) 0.7194(3) 0.4888(3) 0.0441(11) Uani 1 1 d . . . . .
H33 H 1.1783 0.7415 0.4657 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9239(6) 0.5036(2) 0.3578(2) 0.0357(10) Uani 1 1 d . . . . .
C35 C 0.8689(5) 0.5269(2) 0.4293(2) 0.0323(9) Uani 1 1 d . . . . .
C36 C 0.7713(5) 0.4717(2) 0.4382(2) 0.0344(10) Uani 1 1 d . . . . .
C37 C 0.5988(6) 0.4034(3) 0.4751(3) 0.0460(12) Uani 1 1 d . . . . .
H37A H 0.6164 0.3787 0.5109 0.055 Uiso 1 1 calc R U . . .
H37B H 0.4878 0.4140 0.4721 0.055 Uiso 1 1 calc R U . . .
C38 C 0.7331(6) 0.3972(2) 0.3809(2) 0.0359(10) Uani 1 1 d . . . . .
C39 C 0.7895(6) 0.3745(3) 0.3128(3) 0.0442(12) Uani 1 1 d . . . . .
H39 H 0.7638 0.3235 0.2754 0.053 Uiso 1 1 calc R U . . .
C40 C 0.8863(6) 0.4300(3) 0.3013(3) 0.0421(11) Uani 1 1 d . . . . .
H40 H 0.9264 0.4173 0.2548 0.051 Uiso 1 1 calc R U . . .
C41 C 1.2309(6) 0.5554(3) 0.3276(3) 0.0459(12) Uani 1 1 d . . . . .
C42 C 1.2769(7) 0.4847(3) 0.3204(3) 0.0570(14) Uani 1 1 d . . . . .
H42 H 1.2098 0.4498 0.3315 0.068 Uiso 1 1 calc R U . . .
C43 C 1.4195(7) 0.4634(4) 0.2972(3) 0.0645(16) Uani 1 1 d . . . . .
H43 H 1.4505 0.4145 0.2934 0.077 Uiso 1 1 calc R U . . .
C44 C 1.5144(10) 0.5103(5) 0.2801(7) 0.121(3) Uani 1 1 d . U . . .
H44 H 1.6109 0.4943 0.2623 0.145 Uiso 1 1 calc R U . . .
C45 C 1.4718(11) 0.5821(5) 0.2883(7) 0.132(3) Uani 1 1 d . U . . .
H45 H 1.5411 0.6170 0.2784 0.158 Uiso 1 1 calc R U . . .
C46 C 1.3288(10) 0.6038(5) 0.3110(7) 0.132(4) Uani 1 1 d . . . . .
H46 H 1.2986 0.6529 0.3150 0.158 Uiso 1 1 calc R U . . .
C47 C 0.9512(9) 0.6241(4) 0.2942(3) 0.0695(14) Uani 1 1 d . U . . .
C48 C 0.991(3) 0.6136(13) 0.2313(8) 0.144(12) Uani 0.653(19) 1 d . . P . .
H48 H 1.0683 0.5795 0.2121 0.173 Uiso 0.653(19) 1 calc R U P . .
C49 C 0.922(3) 0.6517(14) 0.1878(10) 0.163(13) Uani 0.653(19) 1 d . . P . .
H49 H 0.9631 0.6446 0.1424 0.196 Uiso 0.653(19) 1 calc R U P . .
C48' C 0.873(2) 0.5714(9) 0.2232(8) 0.043(5) Uani 0.347(19) 1 d . . P . .
H48' H 0.8658 0.5170 0.2105 0.052 Uiso 0.347(19) 1 calc R U P . .
C49' C 0.807(2) 0.5989(9) 0.1734(8) 0.051(5) Uani 0.347(19) 1 d . . P . .
H49' H 0.7578 0.5657 0.1250 0.061 Uiso 0.347(19) 1 calc R U P . .
C50 C 0.8207(11) 0.6907(5) 0.2034(5) 0.097(2) Uani 1 1 d . U . . .
H50 H 0.7824 0.7142 0.1712 0.116 Uiso 1 1 d R U . . .
C51 C 0.7926(12) 0.7183(5) 0.2754(5) 0.114(2) Uani 1 1 d . U . . .
H51 H 0.7305 0.7604 0.2944 0.136 Uiso 1 1 calc R U . . .
C52 C 0.8583(10) 0.6830(4) 0.3227(4) 0.0896(15) Uani 1 1 d . U . . .
H52 H 0.8375 0.7002 0.3732 0.108 Uiso 1 1 calc R U . . .
C53 C 0.8426(11) 0.9021(6) 0.4830(6) 0.125(4) Uani 1 1 d . . . . .
H53A H 0.8449 0.8520 0.4886 0.149 Uiso 1 1 calc R U . . .
H53B H 0.8918 0.9434 0.5308 0.149 Uiso 1 1 calc R U . . .
C54 C 0.9383(14) 0.8996(6) 0.4265(7) 0.152(5) Uani 1 1 d . . . . .
H54A H 0.8986 0.8555 0.3798 0.228 Uiso 1 1 calc R U . . .
H54B H 1.0462 0.8937 0.4422 0.228 Uiso 1 1 calc R U . . .
H54C H 0.9359 0.9481 0.4189 0.228 Uiso 1 1 calc R U . . .
C55 C 0.7052(11) 0.5956(7) 0.9255(9) 0.164(5) Uani 1 1 d . . . . .
H55A H 0.6514 0.5896 0.8766 0.196 Uiso 1 1 calc R U . . .
H55B H 0.6995 0.6494 0.9620 0.196 Uiso 1 1 calc R U . . .
C56 C 0.6336(15) 0.5405(12) 0.9502(13) 0.272(13) Uani 1 1 d . . . . .
H56A H 0.5273 0.5203 0.9233 0.326 Uiso 1 1 calc R U . . .
H56B H 0.6258 0.5650 1.0045 0.326 Uiso 1 1 calc R U . . .
C57 C 0.7340(16) 0.4789(9) 0.9338(9) 0.173(6) Uani 1 1 d . . . . .
H57A H 0.7415 0.4580 0.9729 0.207 Uiso 1 1 calc R U . . .
H57B H 0.6996 0.4361 0.8845 0.207 Uiso 1 1 calc R U . . .
C58 C 0.8783(16) 0.5212(8) 0.9339(12) 0.223(9) Uani 1 1 d . . . . .
H58A H 0.9397 0.5379 0.9836 0.267 Uiso 1 1 calc R U . . .
H58B H 0.9392 0.4854 0.8968 0.267 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3571(2) 0.95053(8) 0.57881(7) 0.0599(4) Uani 1 1 d . . . . .
Cl2 Cl 0.32020(19) 0.80917(9) 0.37625(7) 0.0631(4) Uani 1 1 d . . . . .
Cl3 Cl 0.58904(19) 0.76494(8) 0.52878(9) 0.0646(4) Uani 1 1 d . . . . .
Cl4 Cl 1.0251(2) 0.74581(8) 1.05901(8) 0.0656(4) Uani 1 1 d . . . . .
Cl5 Cl 0.9558(3) 0.71749(12) 0.84721(9) 0.1054(8) Uani 1 1 d . . . . .
Cl6 Cl 1.2679(2) 0.60468(9) 0.90523(9) 0.0700(4) Uani 1 1 d . . . . .
O1 O 0.5398(4) 1.17863(17) 0.09161(17) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.4593(5) 1.24744(18) 0.20740(18) 0.0500(9) Uani 1 1 d . . . . .
O3 O 0.6634(4) 1.07817(19) -0.03729(17) 0.0450(8) Uani 1 1 d . . . . .
O4 O 0.7872(4) 0.9869(2) -0.12756(17) 0.0487(9) Uani 1 1 d . . . . .
O5 O 0.8113(4) 0.63299(16) 0.59748(16) 0.0413(8) Uani 1 1 d . . . . .
O6 O 0.9360(5) 0.75672(17) 0.66178(18) 0.0504(9) Uani 1 1 d . . . . .
O7 O 0.7013(4) 0.47522(17) 0.49899(18) 0.0464(8) Uani 1 1 d . . . . .
O8 O 0.6358(4) 0.35312(17) 0.40254(19) 0.0501(9) Uani 1 1 d . . . . .
O9 O 0.6827(5) 0.9154(3) 0.4729(3) 0.0860(15) Uani 1 1 d . . . . .
H9A H 0.6635 0.9102 0.4205 0.103 Uiso 1 1 d R U . . .
O10 O 0.8641(6) 0.5796(3) 0.9194(3) 0.0999(17) Uani 1 1 d . . . . .
P1 P 0.76502(14) 0.96571(6) 0.15976(6) 0.0303(3) Uani 1 1 d . . . . .
P2 P 1.04190(15) 0.58250(6) 0.35432(6) 0.0366(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O9 2.102(4) . ?
Mn1 Cl3 2.3299(16) . ?
Mn1 Cl2 2.3365(17) . ?
Mn1 Cl1 2.3661(16) . ?
Mn2 O10 2.160(5) . ?
Mn2 Cl4 2.3188(15) . ?
Mn2 Cl5 2.319(2) . ?
Mn2 Cl6 2.3298(18) . ?
C1 C7 1.380(6) . ?
C1 C2 1.427(6) . ?
C1 P1 1.794(4) . ?
C2 C3 1.388(6) . ?
C2 C9 1.463(5) . ?
C3 O1 1.382(5) . ?
C3 C5 1.383(6) . ?
C4 O2 1.433(6) . ?
C4 O1 1.441(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.364(6) . ?
C5 O2 1.384(5) . ?
C6 C7 1.400(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C14 1.381(6) . ?
C8 C9 1.432(6) . ?
C8 P1 1.786(4) . ?
C9 C10 1.383(6) . ?
C10 O3 1.380(5) . ?
C10 C12 1.399(6) . ?
C11 O4 1.432(6) . ?
C11 O3 1.441(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.355(7) . ?
C12 O4 1.368(5) . ?
C13 C14 1.401(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.404(6) . ?
C15 C16 1.404(6) . ?
C15 P1 1.791(4) . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.363(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.394(6) . ?
C21 C22 1.398(6) . ?
C21 P1 1.793(5) . ?
C22 C23 1.384(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C33 1.393(6) . ?
C27 C28 1.424(6) . ?
C27 P2 1.785(4) . ?
C28 C29 1.356(6) . ?
C28 C35 1.489(6) . ?
C29 O5 1.366(5) . ?
C29 C31 1.417(6) . ?
C30 O6 1.431(6) . ?
C30 O5 1.444(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.356(7) . ?
C31 O6 1.367(5) . ?
C32 C33 1.387(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C40 1.388(6) . ?
C34 C35 1.430(6) . ?
C34 P2 1.776(5) . ?
C35 C36 1.372(6) . ?
C36 O7 1.365(5) . ?
C36 C38 1.406(6) . ?
C37 O8 1.441(6) . ?
C37 O7 1.454(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O8 1.354(5) . ?
C38 C39 1.375(6) . ?
C39 C40 1.398(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.356(8) . ?
C41 C42 1.367(7) . ?
C41 P2 1.796(5) . ?
C42 C43 1.375(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.326(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.253(12) . ?
C47 C52 1.369(9) . ?
C47 C48' 1.432(17) . ?
C47 P2 1.803(6) . ?
C48 C49 1.425(16) . ?
C48 H48 0.9500 . ?
C49 C50 1.159(15) . ?
C49 H49 0.9500 . ?
C48' C49' 1.37(2) . ?
C48' H48' 0.9500 . ?
C49' C50 1.583(18) . ?
C49' H49' 0.9500 . ?
C50 C51 1.350(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.436(11) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 O9 1.426(10) . ?
C53 C54 1.427(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 O10 1.425(10) . ?
C55 C56 1.437(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.437(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.436(15) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O10 1.248(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O9 H9A 0.9900 . ?

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
O9 Mn1 Cl3 103.89(14) . . ?
O9 Mn1 Cl2 106.13(16) . . ?
Cl3 Mn1 Cl2 117.87(6) . . ?
O9 Mn1 Cl1 106.31(16) . . ?
Cl3 Mn1 Cl1 114.48(6) . . ?
Cl2 Mn1 Cl1 107.21(6) . . ?
O10 Mn2 Cl4 97.11(17) . . ?
O10 Mn2 Cl5 102.42(19) . . ?
Cl4 Mn2 Cl5 117.37(6) . . ?
O10 Mn2 Cl6 103.87(16) . . ?
Cl4 Mn2 Cl6 118.65(7) . . ?
Cl5 Mn2 Cl6 113.15(7) . . ?
C7 C1 C2 124.3(4) . . ?
C7 C1 P1 126.5(3) . . ?
C2 C1 P1 109.2(3) . . ?
C3 C2 C1 113.9(4) . . ?
C3 C2 C9 132.4(4) . . ?
C1 C2 C9 113.6(4) . . ?
O1 C3 C5 110.7(4) . . ?
O1 C3 C2 127.9(4) . . ?
C5 C3 C2 121.4(4) . . ?
O2 C4 O1 107.7(4) . . ?
O2 C4 H4A 110.2 . . ?
O1 C4 H4A 110.2 . . ?
O2 C4 H4B 110.2 . . ?
O1 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C6 C5 C3 124.3(4) . . ?
C6 C5 O2 126.7(4) . . ?
C3 C5 O2 109.0(4) . . ?
C5 C6 C7 116.5(4) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
C1 C7 C6 119.6(4) . . ?
C1 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C14 C8 C9 123.4(4) . . ?
C14 C8 P1 127.8(3) . . ?
C9 C8 P1 108.8(3) . . ?
C10 C9 C8 115.0(3) . . ?
C10 C9 C2 130.8(4) . . ?
C8 C9 C2 114.2(3) . . ?
O3 C10 C9 129.3(4) . . ?
O3 C10 C12 109.8(3) . . ?
C9 C10 C12 120.9(4) . . ?
O4 C11 O3 107.6(3) . . ?
O4 C11 H11A 110.2 . . ?
O3 C11 H11A 110.2 . . ?
O4 C11 H11B 110.2 . . ?
O3 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C13 C12 O4 127.0(4) . . ?
C13 C12 C10 123.7(4) . . ?
O4 C12 C10 109.3(4) . . ?
C12 C13 C14 117.5(4) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
C8 C14 C13 119.6(4) . . ?
C8 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C20 C15 C16 119.9(4) . . ?
C20 C15 P1 121.5(3) . . ?
C16 C15 P1 118.5(3) . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 119.2(5) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C26 C21 C22 119.9(5) . . ?
C26 C21 P1 120.9(4) . . ?
C22 C21 P1 119.1(3) . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 119.8(5) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C33 C27 C28 123.3(4) . . ?
C33 C27 P2 127.2(3) . . ?
C28 C27 P2 109.4(3) . . ?
C29 C28 C27 115.8(4) . . ?
C29 C28 C35 130.9(4) . . ?
C27 C28 C35 113.3(3) . . ?
C28 C29 O5 130.3(4) . . ?
C28 C29 C31 120.6(4) . . ?
O5 C29 C31 109.1(4) . . ?
O6 C30 O5 106.7(4) . . ?
O6 C30 H30A 110.4 . . ?
O5 C30 H30A 110.4 . . ?
O6 C30 H30B 110.4 . . ?
O5 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C32 C31 O6 127.8(4) . . ?
C32 C31 C29 123.4(4) . . ?
O6 C31 C29 108.9(4) . . ?
C31 C32 C33 117.7(4) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C32 C33 C27 119.2(4) . . ?
C32 C33 H33 120.4 . . ?
C27 C33 H33 120.4 . . ?
C40 C34 C35 123.2(4) . . ?
C40 C34 P2 127.2(3) . . ?
C35 C34 P2 109.6(3) . . ?
C36 C35 C34 115.3(4) . . ?
C36 C35 C28 131.6(4) . . ?
C34 C35 C28 113.1(4) . . ?
O7 C36 C35 129.7(4) . . ?
O7 C36 C38 108.9(4) . . ?
C35 C36 C38 121.3(4) . . ?
O8 C37 O7 106.9(3) . . ?
O8 C37 H37A 110.3 . . ?
O7 C37 H37A 110.3 . . ?
O8 C37 H37B 110.3 . . ?
O7 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O8 C38 C39 126.2(4) . . ?
O8 C38 C36 110.7(4) . . ?
C39 C38 C36 123.1(4) . . ?
C38 C39 C40 117.0(4) . . ?
C38 C39 H39 121.5 . . ?
C40 C39 H39 121.5 . . ?
C34 C40 C39 120.0(4) . . ?
C34 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C46 C41 C42 118.4(5) . . ?
C46 C41 P2 120.4(4) . . ?
C42 C41 P2 121.2(4) . . ?
C41 C42 C43 120.6(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 121.0(6) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.2(7) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 120.3(8) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.4(7) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C52 115.5(8) . . ?
C48 C47 C48' 53.2(11) . . ?
C52 C47 C48' 107.1(9) . . ?
C48 C47 P2 123.6(7) . . ?
C52 C47 P2 119.5(5) . . ?
C48' C47 P2 117.4(7) . . ?
C47 C48 C49 121.5(10) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C50 C49 C48 125.1(11) . . ?
C50 C49 H49 117.4 . . ?
C48 C49 H49 117.4 . . ?
C49' C48' C47 120.5(12) . . ?
C49' C48' H48' 119.7 . . ?
C47 C48' H48' 119.7 . . ?
C48' C49' C50 114.1(12) . . ?
C48' C49' H49' 122.9 . . ?
C50 C49' H49' 122.9 . . ?
C49 C50 C51 117.0(10) . . ?
C49 C50 C49' 53.6(15) . . ?
C51 C50 C49' 107.4(9) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 120.7 . . ?
C49' C50 H50 119.1 . . ?
C50 C51 C52 118.7(8) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
C47 C52 C51 119.1(7) . . ?
C47 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
O9 C53 C54 118.2(9) . . ?
O9 C53 H53A 107.8 . . ?
C54 C53 H53A 107.8 . . ?
O9 C53 H53B 107.8 . . ?
C54 C53 H53B 107.8 . . ?
H53A C53 H53B 107.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O10 C55 C56 106.4(9) . . ?
O10 C55 H55A 110.5 . . ?
C56 C55 H55A 110.5 . . ?
O10 C55 H55B 110.5 . . ?
C56 C55 H55B 110.5 . . ?
H55A C55 H55B 108.6 . . ?
C55 C56 C57 105.6(10) . . ?
C55 C56 H56A 110.6 . . ?
C57 C56 H56A 110.6 . . ?
C55 C56 H56B 110.6 . . ?
C57 C56 H56B 110.6 . . ?
H56A C56 H56B 108.8 . . ?
C58 C57 C56 99.4(11) . . ?
C58 C57 H57A 111.9 . . ?
C56 C57 H57A 111.9 . . ?
C58 C57 H57B 111.9 . . ?
C56 C57 H57B 111.9 . . ?
H57A C57 H57B 109.6 . . ?
O10 C58 C57 115.3(12) . . ?
O10 C58 H58A 108.4 . . ?
C57 C58 H58A 108.4 . . ?
O10 C58 H58B 108.4 . . ?
C57 C58 H58B 108.4 . . ?
H58A C58 H58B 107.5 . . ?
C3 O1 C4 105.7(3) . . ?
C5 O2 C4 106.9(3) . . ?
C10 O3 C11 105.2(3) . . ?
C12 O4 C11 106.4(3) . . ?
C29 O5 C30 106.3(3) . . ?
C31 O6 C30 106.8(3) . . ?
C36 O7 C37 106.3(3) . . ?
C38 O8 C37 106.2(3) . . ?
C53 O9 Mn1 127.6(4) . . ?
C53 O9 H9A 105.1 . . ?
Mn1 O9 H9A 105.2 . . ?
C58 O10 C55 106.3(8) . . ?
C58 O10 Mn2 126.8(8) . . ?
C55 O10 Mn2 121.1(6) . . ?
C8 P1 C15 111.9(2) . . ?
C8 P1 C21 117.1(2) . . ?
C15 P1 C21 108.5(2) . . ?
C8 P1 C1 94.14(19) . . ?
C15 P1 C1 112.8(2) . . ?
C21 P1 C1 111.9(2) . . ?
C34 P2 C27 94.4(2) . . ?
C34 P2 C41 111.7(2) . . ?
C27 P2 C41 116.9(2) . . ?
C34 P2 C47 113.5(3) . . ?
C27 P2 C47 110.1(2) . . ?
C41 P2 C47 109.7(3) . . ?

_refine_diff_density_max         1.266
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.101


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_y1_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2225469'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C208 H184 B4 F16 P4'
_chemical_formula_weight         3154.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+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                   29.9808(17)
_cell_length_b                   23.9647(12)
_cell_length_c                   32.511(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.312(2)
_cell_angle_gamma                90
_cell_volume                     20938(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      5.668
_cell_measurement_theta_max      108.612

_exptl_crystal_description       rodlike
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_F_000             6624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.524
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104584
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         53.966
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             17839
_reflns_number_gt                11475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+72.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17839
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.2618
_refine_ls_wR_factor_gt          0.2467
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.6130(2) 0.4390(3) 0.48037(18) 0.0736(17) Uani 1 1 d . U . . .
B2 B 0.5138(5) 0.1907(12) 0.3574(6) 0.203(4) Uani 1 1 d . U . . .
C1 C 0.82229(15) 0.29633(17) 0.67884(14) 0.0533(10) Uani 1 1 d . . . . .
C2 C 0.78712(14) 0.29691(16) 0.69615(13) 0.0469(9) Uani 1 1 d . . . . .
C3 C 0.79912(14) 0.26963(16) 0.73867(12) 0.0473(9) Uani 1 1 d . . . . .
C4 C 0.76352(14) 0.25116(15) 0.75289(13) 0.0459(9) Uani 1 1 d . . . . .
H4 H 0.7293 0.2581 0.7336 0.055 Uiso 1 1 calc R U . . .
C5 C 0.77643(16) 0.22346(17) 0.79366(14) 0.0553(10) Uani 1 1 d . . . . .
C6 C 0.82673(17) 0.2150(2) 0.82264(15) 0.0652(12) Uani 1 1 d . . . . .
H6 H 0.8362 0.1987 0.8519 0.078 Uiso 1 1 calc R U . . .
C7 C 0.86292(17) 0.2299(2) 0.80969(15) 0.0661(12) Uani 1 1 d . . . . .
H7 H 0.8969 0.2236 0.8301 0.079 Uiso 1 1 calc R U . . .
C8 C 0.85001(15) 0.25456(17) 0.76616(13) 0.0536(10) Uani 1 1 d . . . . .
C9 C 0.88543(16) 0.2620(2) 0.74877(16) 0.0653(12) Uani 1 1 d . . . . .
H9 H 0.9195 0.2546 0.7681 0.078 Uiso 1 1 calc R U . . .
C10 C 0.87174(16) 0.2797(2) 0.70500(16) 0.0642(12) Uani 1 1 d . . . . .
H10 H 0.8950 0.2806 0.6926 0.077 Uiso 1 1 calc R U . . .
C11 C 0.73668(18) 0.19915(19) 0.80474(15) 0.0629(11) Uani 1 1 d . . . . .
C12 C 0.7442(2) 0.1497(2) 0.82830(18) 0.0768(14) Uani 1 1 d . . . . .
H12 H 0.7758 0.1321 0.8395 0.092 Uiso 1 1 calc R U . . .
C13 C 0.7071(2) 0.1249(2) 0.8361(2) 0.0968(19) Uani 1 1 d . . . . .
H13 H 0.7142 0.0912 0.8532 0.116 Uiso 1 1 calc R U . . .
C14 C 0.6598(2) 0.1477(3) 0.8200(2) 0.0935(18) Uani 1 1 d . U . . .
C15 C 0.6528(2) 0.1986(2) 0.7968(2) 0.0854(16) Uani 1 1 d . . . . .
H15 H 0.6214 0.2165 0.7859 0.102 Uiso 1 1 calc R U . . .
C16 C 0.68971(18) 0.2233(2) 0.78922(17) 0.0714(13) Uani 1 1 d . . . . .
H16 H 0.6831 0.2577 0.7730 0.086 Uiso 1 1 calc R U . . .
C17 C 0.6180(4) 0.1204(4) 0.8282(4) 0.147(2) Uani 1 1 d . U . . .
C18 C 0.6144(3) 0.0629(4) 0.8160(4) 0.157(2) Uani 1 1 d . U . . .
H18A H 0.6447 0.0434 0.8372 0.235 Uiso 1 1 calc R U . . .
H18B H 0.6108 0.0594 0.7846 0.235 Uiso 1 1 calc R U . . .
H18C H 0.5854 0.0464 0.8178 0.235 Uiso 1 1 calc R U . . .
C19 C 0.6299(4) 0.1288(7) 0.8784(4) 0.252(7) Uani 1 1 d . U . . .
H19A H 0.6043 0.1105 0.8847 0.378 Uiso 1 1 calc R U . . .
H19B H 0.6305 0.1688 0.8849 0.378 Uiso 1 1 calc R U . . .
H19C H 0.6624 0.1124 0.8979 0.378 Uiso 1 1 calc R U . . .
C20 C 0.5680(4) 0.1448(6) 0.8001(5) 0.244(7) Uani 1 1 d . U . . .
H20A H 0.5598 0.1414 0.7675 0.366 Uiso 1 1 calc R U . . .
H20B H 0.5681 0.1843 0.8080 0.366 Uiso 1 1 calc R U . . .
H20C H 0.5431 0.1248 0.8063 0.366 Uiso 1 1 calc R U . . .
C21 C 0.73824(15) 0.32013(16) 0.66341(13) 0.0487(9) Uani 1 1 d . . . . .
C22 C 0.73148(16) 0.32266(17) 0.61805(14) 0.0550(10) Uani 1 1 d . . . . .
C23 C 0.68572(17) 0.33786(19) 0.58125(15) 0.0617(11) Uani 1 1 d . . . . .
H23 H 0.6820 0.3384 0.5507 0.074 Uiso 1 1 calc R U . . .
C24 C 0.64718(17) 0.3517(2) 0.59042(15) 0.0638(12) Uani 1 1 d . . . . .
H24 H 0.6153 0.3584 0.5658 0.077 Uiso 1 1 calc R U . . .
C25 C 0.65372(16) 0.35634(17) 0.63627(14) 0.0552(10) Uani 1 1 d . . . . .
C26 C 0.61527(16) 0.3765(2) 0.64629(16) 0.0654(12) Uani 1 1 d . . . . .
H26 H 0.5829 0.3818 0.6220 0.079 Uiso 1 1 calc R U . . .
C27 C 0.62374(17) 0.3885(2) 0.69008(16) 0.0650(12) Uani 1 1 d . . . . .
H27 H 0.5971 0.4018 0.6958 0.078 Uiso 1 1 calc R U . . .
C28 C 0.67163(15) 0.38153(17) 0.72735(14) 0.0525(10) Uani 1 1 d . . . . .
C29 C 0.70814(15) 0.35793(15) 0.71873(13) 0.0488(9) Uani 1 1 d . . . . .
H29 H 0.7398 0.3514 0.7437 0.059 Uiso 1 1 calc R U . . .
C30 C 0.70032(14) 0.34281(16) 0.67352(13) 0.0488(9) Uani 1 1 d . . . . .
C31 C 0.68218(16) 0.40158(17) 0.77411(15) 0.0562(10) Uani 1 1 d . . . . .
C32 C 0.71855(17) 0.37736(19) 0.81300(15) 0.0626(11) Uani 1 1 d . . . . .
H32 H 0.7373 0.3470 0.8100 0.075 Uiso 1 1 calc R U . . .
C33 C 0.72832(19) 0.3968(2) 0.85662(17) 0.0731(13) Uani 1 1 d . . . . .
H33 H 0.7540 0.3796 0.8827 0.088 Uiso 1 1 calc R U . . .
C34 C 0.7019(2) 0.4400(2) 0.86307(18) 0.0748(14) Uani 1 1 d . . . . .
C35 C 0.6654(2) 0.4648(2) 0.82402(19) 0.0787(15) Uani 1 1 d . . . . .
H35 H 0.6471 0.4955 0.8271 0.094 Uiso 1 1 calc R U . . .
C36 C 0.65538(19) 0.4455(2) 0.78054(17) 0.0699(13) Uani 1 1 d . . . . .
H36 H 0.6296 0.4626 0.7545 0.084 Uiso 1 1 calc R U . . .
C37 C 0.7115(3) 0.4627(3) 0.9105(2) 0.110(2) Uani 1 1 d . . . . .
C38 C 0.7524(4) 0.4306(4) 0.9493(2) 0.151(4) Uani 1 1 d . . . . .
H38A H 0.7848 0.4404 0.9506 0.227 Uiso 1 1 calc R U . . .
H38B H 0.7467 0.3904 0.9438 0.227 Uiso 1 1 calc R U . . .
H38C H 0.7522 0.4403 0.9785 0.227 Uiso 1 1 calc R U . . .
C39 C 0.6614(4) 0.4499(4) 0.9162(3) 0.176(4) Uani 1 1 d . . . . .
H39A H 0.6679 0.4561 0.9482 0.264 Uiso 1 1 calc R U . . .
H39B H 0.6514 0.4110 0.9078 0.264 Uiso 1 1 calc R U . . .
H39C H 0.6347 0.4748 0.8962 0.264 Uiso 1 1 calc R U . . .
C40 C 0.7223(5) 0.5212(3) 0.9144(3) 0.216(6) Uani 1 1 d . . . . .
H40A H 0.7258 0.5347 0.9442 0.324 Uiso 1 1 calc R U . . .
H40B H 0.6952 0.5412 0.8897 0.324 Uiso 1 1 calc R U . . .
H40C H 0.7534 0.5276 0.9122 0.324 Uiso 1 1 calc R U . . .
C41 C 0.79229(19) 0.2536(2) 0.58536(14) 0.0619(12) Uani 1 1 d . . . . .
C42 C 0.7506(2) 0.2214(2) 0.56055(16) 0.0690(12) Uani 1 1 d . . . . .
H42 H 0.7193 0.2312 0.5594 0.083 Uiso 1 1 calc R U . . .
C43 C 0.7548(2) 0.1759(2) 0.53805(18) 0.0810(15) Uani 1 1 d . . . . .
H43 H 0.7259 0.1547 0.5201 0.097 Uiso 1 1 calc R U . . .
C44 C 0.7999(3) 0.1593(2) 0.54035(18) 0.0844(16) Uani 1 1 d . . . . .
H44 H 0.8023 0.1257 0.5259 0.101 Uiso 1 1 calc R U . . .
C45 C 0.8414(2) 0.1917(3) 0.5637(2) 0.0929(18) Uani 1 1 d . . . . .
H45 H 0.8723 0.1814 0.5644 0.111 Uiso 1 1 calc R U . . .
C46 C 0.8382(2) 0.2399(2) 0.58654(19) 0.0825(15) Uani 1 1 d . . . . .
H46 H 0.8666 0.2628 0.6025 0.099 Uiso 1 1 calc R U . . .
C47 C 0.8126(2) 0.3725(2) 0.60097(18) 0.0703(13) Uani 1 1 d . . . . .
C48 C 0.7790(2) 0.4070(2) 0.56736(16) 0.0838(16) Uani 1 1 d . . . . .
H48 H 0.7444 0.3990 0.5544 0.101 Uiso 1 1 calc R U . . .
C49 C 0.7955(3) 0.4525(3) 0.5527(2) 0.108(2) Uani 1 1 d . . . . .
H49 H 0.7728 0.4765 0.5296 0.130 Uiso 1 1 calc R U . . .
C50 C 0.8473(4) 0.4630(3) 0.5728(3) 0.125(3) Uani 1 1 d . U . . .
H50 H 0.8596 0.4925 0.5612 0.150 Uiso 1 1 calc R U . . .
C51 C 0.8797(3) 0.4318(3) 0.6081(4) 0.163(4) Uani 1 1 d . U . . .
H51 H 0.9141 0.4413 0.6228 0.196 Uiso 1 1 calc R U . . .
C52 C 0.8621(2) 0.3854(3) 0.6226(3) 0.115(2) Uani 1 1 d . U . . .
H52 H 0.8844 0.3630 0.6473 0.138 Uiso 1 1 calc R U . . .
C53 C 0.39535(15) 0.43103(17) 0.31571(13) 0.0536(10) Uani 1 1 d . . . . .
C54 C 0.34355(14) 0.43648(16) 0.29266(13) 0.0472(9) Uani 1 1 d . . . . .
C55 C 0.31757(15) 0.40870(16) 0.24941(13) 0.0487(9) Uani 1 1 d . . . . .
C56 C 0.26699(15) 0.39572(16) 0.23031(13) 0.0500(9) Uani 1 1 d . . . . .
H56 H 0.2485 0.4063 0.2464 0.060 Uiso 1 1 calc R U . . .
C57 C 0.24250(16) 0.36800(17) 0.18875(13) 0.0548(10) Uani 1 1 d . . . . .
C58 C 0.27072(18) 0.35518(19) 0.16492(14) 0.0629(12) Uani 1 1 d . . . . .
H58 H 0.2542 0.3403 0.1348 0.076 Uiso 1 1 calc R U . . .
C59 C 0.32046(19) 0.36344(19) 0.18361(14) 0.0652(12) Uani 1 1 d . . . . .
H59 H 0.3382 0.3527 0.1669 0.078 Uiso 1 1 calc R U . . .
C60 C 0.34691(17) 0.38802(18) 0.22811(14) 0.0564(10) Uani 1 1 d . . . . .
C61 C 0.39887(17) 0.39031(19) 0.25066(15) 0.0628(11) Uani 1 1 d . . . . .
H61 H 0.4175 0.3794 0.2348 0.075 Uiso 1 1 calc R U . . .
C62 C 0.42346(16) 0.40812(19) 0.29548(15) 0.0612(11) Uani 1 1 d . . . . .
H62 H 0.4586 0.4049 0.3121 0.073 Uiso 1 1 calc R U . . .
C63 C 0.18974(16) 0.35106(17) 0.17133(13) 0.0564(11) Uani 1 1 d . . . . .
C64 C 0.1698(2) 0.3097(2) 0.13921(18) 0.0832(16) Uani 1 1 d . . . . .
H64 H 0.1897 0.2932 0.1264 0.100 Uiso 1 1 calc R U . . .
C65 C 0.1205(2) 0.2910(2) 0.12460(19) 0.0904(17) Uani 1 1 d . . . . .
H65 H 0.1083 0.2617 0.1028 0.108 Uiso 1 1 calc R U . . .
C66 C 0.09015(18) 0.31379(19) 0.14094(16) 0.0691(13) Uani 1 1 d . . . . .
C67 C 0.1100(2) 0.3560(3) 0.17286(19) 0.0871(17) Uani 1 1 d . . . . .
H67 H 0.0898 0.3733 0.1850 0.105 Uiso 1 1 calc R U . . .
C68 C 0.15875(19) 0.3736(2) 0.18755(18) 0.0827(16) Uani 1 1 d . . . . .
H68 H 0.1711 0.4026 0.2098 0.099 Uiso 1 1 calc R U . . .
C69 C 0.0360(2) 0.2945(3) 0.1253(2) 0.0894(17) Uani 1 1 d . . . . .
C70 C 0.0210(4) 0.2545(6) 0.0826(5) 0.107(5) Uani 0.70(2) 1 d . . P . .
H70A H 0.0424 0.2214 0.0916 0.160 Uiso 0.70(2) 1 calc R U P . .
H70B H 0.0249 0.2742 0.0580 0.160 Uiso 0.70(2) 1 calc R U P . .
H70C H -0.0138 0.2430 0.0716 0.160 Uiso 0.70(2) 1 calc R U P . .
C71 C 0.0031(5) 0.3443(6) 0.1097(5) 0.117(5) Uani 0.70(2) 1 d . . P . .
H71A H -0.0313 0.3333 0.1014 0.175 Uiso 0.70(2) 1 calc R U P . .
H71B H 0.0050 0.3607 0.0829 0.175 Uiso 0.70(2) 1 calc R U P . .
H71C H 0.0140 0.3719 0.1345 0.175 Uiso 0.70(2) 1 calc R U P . .
C72 C 0.0344(5) 0.2637(6) 0.1642(4) 0.113(5) Uani 0.70(2) 1 d . . P . .
H72A H 0.0601 0.2346 0.1746 0.170 Uiso 0.70(2) 1 calc R U P . .
H72B H 0.0016 0.2465 0.1542 0.170 Uiso 0.70(2) 1 calc R U P . .
H72C H 0.0406 0.2896 0.1894 0.170 Uiso 0.70(2) 1 calc R U P . .
C73 C 0.32179(14) 0.46645(16) 0.31907(14) 0.0506(9) Uani 1 1 d . . . . .
C74 C 0.35448(15) 0.46945(18) 0.36643(14) 0.0567(10) Uani 1 1 d . . . . .
C75 C 0.33962(18) 0.4922(2) 0.39836(17) 0.0698(13) Uani 1 1 d . . . . .
H75 H 0.3621 0.4940 0.4301 0.084 Uiso 1 1 calc R U . . .
C76 C 0.29222(19) 0.5114(2) 0.38265(19) 0.0813(16) Uani 1 1 d . . . . .
H76 H 0.2806 0.5226 0.4042 0.098 Uiso 1 1 calc R U . . .
C77 C 0.25999(16) 0.5151(2) 0.33584(19) 0.0767(15) Uani 1 1 d . . . . .
C78 C 0.21291(19) 0.5425(2) 0.3190(2) 0.094(2) Uani 1 1 d . . . . .
H78 H 0.2011 0.5546 0.3403 0.113 Uiso 1 1 calc R U . . .
C79 C 0.18461(19) 0.5519(2) 0.2739(2) 0.092(2) Uani 1 1 d . . . . .
H79 H 0.1526 0.5682 0.2638 0.111 Uiso 1 1 calc R U . . .
C80 C 0.20191(17) 0.53771(19) 0.2413(2) 0.0748(15) Uani 1 1 d . . . . .
C81 C 0.24607(15) 0.50898(17) 0.25583(17) 0.0628(12) Uani 1 1 d . . . . .
H81 H 0.2572 0.4982 0.2338 0.075 Uiso 1 1 calc R U . . .
C82 C 0.27527(15) 0.49504(17) 0.30239(16) 0.0586(11) Uani 1 1 d . . . . .
C83 C 0.17347(17) 0.5539(2) 0.1928(2) 0.0826(17) Uani 1 1 d . . . . .
C84 C 0.17110(19) 0.5206(2) 0.1566(2) 0.0889(18) Uani 1 1 d . . . . .
H84 H 0.1874 0.4854 0.1633 0.107 Uiso 1 1 calc R U . . .
C85 C 0.1452(2) 0.5377(2) 0.1103(2) 0.105(2) Uani 1 1 d . . . . .
H85 H 0.1460 0.5154 0.0864 0.126 Uiso 1 1 calc DR U . . .
C86 C 0.1189(2) 0.5872(3) 0.1003(3) 0.122(3) Uani 1 1 d . . . . .
C87 C 0.1221(3) 0.6209(3) 0.1370(3) 0.139(3) Uani 1 1 d . . . . .
H87 H 0.1052 0.6558 0.1306 0.167 Uiso 1 1 calc R U . . .
C88 C 0.1481(2) 0.6052(2) 0.1804(3) 0.116(3) Uani 1 1 d . . . . .
H88 H 0.1496 0.6295 0.2041 0.140 Uiso 1 1 calc R U . . .
C89 C 0.0889(4) 0.6069(4) 0.0498(3) 0.159(4) Uani 1 1 d . . . . .
C90 C 0.0928(5) 0.5678(5) 0.0155(4) 0.236(7) Uani 1 1 d . . . . .
H90A H 0.0703 0.5361 0.0104 0.354 Uiso 1 1 calc R U . . .
H90B H 0.1271 0.5542 0.0272 0.354 Uiso 1 1 calc DR U . . .
H90C H 0.0837 0.5876 -0.0136 0.354 Uiso 1 1 calc R U . . .
C91 C 0.0400(4) 0.6255(6) 0.0415(4) 0.243(7) Uani 1 1 d . . . . .
H91A H 0.0424 0.6491 0.0669 0.364 Uiso 1 1 calc R U . . .
H91B H 0.0190 0.5930 0.0389 0.364 Uiso 1 1 calc R U . . .
H91C H 0.0253 0.6469 0.0128 0.364 Uiso 1 1 calc R U . . .
C92 C 0.1147(4) 0.6602(4) 0.0431(4) 0.206(5) Uani 1 1 d . . . . .
H92A H 0.0932 0.6775 0.0136 0.310 Uiso 1 1 calc R U . . .
H92B H 0.1465 0.6499 0.0435 0.310 Uiso 1 1 calc R U . . .
H92C H 0.1205 0.6867 0.0679 0.310 Uiso 1 1 calc R U . . .
C93 C 0.43764(19) 0.38962(19) 0.41149(15) 0.0650(12) Uani 1 1 d . . . . .
C94 C 0.4085(2) 0.3631(2) 0.42795(16) 0.0866(17) Uani 1 1 d . . . . .
H94 H 0.3765 0.3771 0.4219 0.104 Uiso 1 1 calc R U . . .
C95 C 0.4275(4) 0.3140(3) 0.4543(2) 0.123(3) Uani 1 1 d . . . . .
H95 H 0.4076 0.2942 0.4655 0.147 Uiso 1 1 calc R U . . .
C96 C 0.4722(4) 0.2955(3) 0.4635(3) 0.133(3) Uani 1 1 d . . . . .
H96 H 0.4838 0.2623 0.4809 0.160 Uiso 1 1 calc R U . . .
C97 C 0.5025(3) 0.3228(3) 0.4485(2) 0.122(3) Uani 1 1 d . . . . .
H97 H 0.5350 0.3094 0.4559 0.146 Uiso 1 1 calc R U . . .
C98 C 0.4844(2) 0.3702(2) 0.4226(2) 0.0909(17) Uani 1 1 d . . . . .
H98 H 0.5049 0.3899 0.4121 0.109 Uiso 1 1 calc R U . . .
C99 C 0.45909(15) 0.50343(17) 0.39585(14) 0.0533(10) Uani 1 1 d . . . . .
C100 C 0.48085(16) 0.52455(18) 0.36847(17) 0.0615(11) Uani 1 1 d . . . . .
H100 H 0.4725 0.5097 0.3389 0.074 Uiso 1 1 calc R U . . .
C101 C 0.51528(17) 0.5683(2) 0.3865(2) 0.0741(14) Uani 1 1 d . . . . .
H101 H 0.5310 0.5828 0.3691 0.089 Uiso 1 1 calc R U . . .
C102 C 0.52659(18) 0.5905(2) 0.42934(19) 0.0769(15) Uani 1 1 d . . . . .
H102 H 0.5500 0.6200 0.4411 0.092 Uiso 1 1 calc R U . . .
C103 C 0.50411(18) 0.57000(19) 0.45491(16) 0.0716(14) Uani 1 1 d . . . . .
H103 H 0.5113 0.5861 0.4839 0.086 Uiso 1 1 calc R U . . .
C104 C 0.47101(16) 0.52604(18) 0.43869(14) 0.0604(11) Uani 1 1 d . . . . .
H104 H 0.4564 0.5113 0.4570 0.073 Uiso 1 1 calc R U . . .
C70' C -0.0015(14) 0.3276(19) 0.0838(16) 0.17(2) Uani 0.30(2) 1 d . . P . .
H70D H -0.0345 0.3255 0.0830 0.255 Uiso 0.30(2) 1 calc R U P . .
H70E H -0.0028 0.3118 0.0555 0.255 Uiso 0.30(2) 1 calc R U P . .
H70F H 0.0091 0.3667 0.0866 0.255 Uiso 0.30(2) 1 calc R U P . .
C71' C 0.0140(11) 0.3052(19) 0.1627(14) 0.146(16) Uani 0.30(2) 1 d . . P . .
H71D H 0.0033 0.3441 0.1609 0.219 Uiso 0.30(2) 1 calc R U P . .
H71E H 0.0401 0.2975 0.1936 0.219 Uiso 0.30(2) 1 calc R U P . .
H71F H -0.0144 0.2804 0.1559 0.219 Uiso 0.30(2) 1 calc R U P . .
C72' C 0.0263(13) 0.2331(11) 0.1165(16) 0.128(13) Uani 0.30(2) 1 d . . P . .
H72D H -0.0072 0.2274 0.0916 0.192 Uiso 0.30(2) 1 calc R U P . .
H72E H 0.0289 0.2147 0.1444 0.192 Uiso 0.30(2) 1 calc R U P . .
H72F H 0.0509 0.2170 0.1077 0.192 Uiso 0.30(2) 1 calc R U P . .
F1 F 0.66266(12) 0.44963(15) 0.50425(10) 0.0964(10) Uani 1 1 d . . . . .
F2 F 0.6073(2) 0.3807(2) 0.48525(18) 0.0930(19) Uani 0.84(2) 1 d . . P . .
F3 F 0.59649(15) 0.44566(18) 0.43400(10) 0.1202(13) Uani 1 1 d . . . . .
F4 F 0.5842(2) 0.4652(5) 0.49605(19) 0.119(4) Uani 0.84(2) 1 d . . P . .
F5 F 0.5402(8) 0.1822(16) 0.3957(6) 0.77(3) Uani 1 1 d . U . . .
F6 F 0.4793(8) 0.1631(11) 0.3327(8) 0.62(2) Uani 1 1 d . . . . .
F7 F 0.5357(3) 0.2104(4) 0.3314(3) 0.221(4) Uani 0.814(8) 1 d . U P . .
F8 F 0.4815(3) 0.2355(8) 0.3527(4) 0.372(11) Uani 0.814(8) 1 d . U P . .
F2' F 0.5940(11) 0.412(3) 0.4997(14) 0.16(3) Uani 0.16(2) 1 d . . P . .
F4' F 0.6034(16) 0.5019(17) 0.4911(12) 0.135(15) Uani 0.16(2) 1 d . U P . .
F7' F 0.545(2) 0.2394(18) 0.384(2) 0.221(4) Uani 0.186(8) 1 d . U P . .
F8' F 0.5213(10) 0.1420(7) 0.3773(10) 0.129(10) Uani 0.186(8) 1 d . . P . .
P1 P 0.79030(4) 0.31160(5) 0.61853(4) 0.0566(3) Uani 1 1 d . . . . .
P2 P 0.41469(4) 0.44910(5) 0.37459(4) 0.0538(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F2' 1.20(3) . ?
B1 F4 1.338(7) . ?
B1 F1 1.364(7) . ?
B1 F3 1.372(6) . ?
B1 F2 1.425(9) . ?
B1 F4' 1.60(3) . ?
B2 F5 1.16(2) . ?
B2 F6 1.19(3) . ?
B2 F8' 1.31(3) . ?
B2 F7 1.364(17) . ?
B2 F8 1.41(3) . ?
B2 F7' 1.51(5) . ?
C1 C2 1.398(5) . ?
C1 C10 1.401(6) . ?
C1 P1 1.798(4) . ?
C2 C3 1.424(5) . ?
C2 C21 1.486(5) . ?
C3 C4 1.409(5) . ?
C3 C8 1.431(5) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(6) . ?
C5 C11 1.507(6) . ?
C6 C7 1.373(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.420(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(6) . ?
C9 C10 1.361(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.373(6) . ?
C11 C16 1.394(6) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(7) . ?
C14 C17 1.539(9) . ?
C15 C16 1.370(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.425(12) . ?
C17 C20 1.487(13) . ?
C17 C19 1.519(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.398(5) . ?
C21 C30 1.424(5) . ?
C22 C23 1.411(6) . ?
C22 P1 1.776(4) . ?
C23 C24 1.356(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.419(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.415(6) . ?
C25 C30 1.423(5) . ?
C26 C27 1.362(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.420(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(5) . ?
C28 C31 1.489(6) . ?
C29 C30 1.429(5) . ?
C29 H29 0.9500 . ?
C31 C32 1.379(6) . ?
C31 C36 1.395(6) . ?
C32 C33 1.395(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(7) . ?
C34 C37 1.537(7) . ?
C35 C36 1.388(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C40 1.432(10) . ?
C37 C38 1.523(9) . ?
C37 C39 1.620(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.384(7) . ?
C41 C46 1.398(7) . ?
C41 P1 1.776(5) . ?
C42 C43 1.351(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.366(8) . ?
C47 C48 1.385(7) . ?
C47 P1 1.800(5) . ?
C48 C49 1.368(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.414(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.352(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C62 1.391(6) . ?
C53 C54 1.400(5) . ?
C53 P2 1.790(4) . ?
C54 C55 1.434(5) . ?
C54 C73 1.475(5) . ?
C55 C56 1.395(6) . ?
C55 C60 1.428(6) . ?
C56 C57 1.388(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.411(6) . ?
C57 C63 1.481(6) . ?
C58 C59 1.352(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.432(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.398(6) . ?
C61 C62 1.377(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.367(6) . ?
C63 C64 1.370(6) . ?
C64 C65 1.410(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.355(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(6) . ?
C66 C69 1.542(7) . ?
C67 C68 1.388(7) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C72 1.482(12) . ?
C69 C71 1.487(15) . ?
C69 C72' 1.50(2) . ?
C69 C70' 1.54(3) . ?
C69 C70 1.580(11) . ?
C69 C71' 1.64(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.414(6) . ?
C73 C82 1.428(6) . ?
C74 C75 1.408(6) . ?
C74 P2 1.773(4) . ?
C75 C76 1.360(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.398(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.428(7) . ?
C77 C82 1.437(6) . ?
C78 C79 1.350(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.410(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.377(6) . ?
C80 C83 1.475(8) . ?
C81 C82 1.412(7) . ?
C81 H81 0.9500 . ?
C83 C84 1.397(8) . ?
C83 C88 1.408(7) . ?
C84 C85 1.415(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.410(11) . ?
C86 C89 1.553(11) . ?
C87 C88 1.330(10) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C91 1.435(13) . ?
C89 C90 1.504(13) . ?
C89 C92 1.557(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C98 1.365(7) . ?
C93 C94 1.367(7) . ?
C93 P2 1.792(5) . ?
C94 C95 1.419(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.314(12) . ?
C95 H95 0.9500 . ?
C96 C97 1.373(12) . ?
C96 H96 0.9500 . ?
C97 C98 1.375(8) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C104 1.386(6) . ?
C99 C100 1.410(6) . ?
C99 P2 1.769(4) . ?
C100 C101 1.404(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.386(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.372(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.382(6) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2' B1 F4 61(4) . . ?
F2' B1 F1 117.0(14) . . ?
F4 B1 F1 114.9(6) . . ?
F2' B1 F3 128(2) . . ?
F4 B1 F3 112.6(5) . . ?
F1 B1 F3 112.0(5) . . ?
F2' B1 F2 46(4) . . ?
F4 B1 F2 106.8(7) . . ?
F1 B1 F2 106.0(5) . . ?
F3 B1 F2 103.6(5) . . ?
F2' B1 F4' 103(4) . . ?
F4 B1 F4' 42.9(18) . . ?
F1 B1 F4' 87.4(16) . . ?
F3 B1 F4' 96.7(15) . . ?
F2 B1 F4' 149(2) . . ?
F5 B2 F6 127(3) . . ?
F5 B2 F8' 55(2) . . ?
F6 B2 F8' 75(2) . . ?
F5 B2 F7 116(2) . . ?
F6 B2 F7 107(2) . . ?
F8' B2 F7 126(2) . . ?
F5 B2 F8 111(2) . . ?
F6 B2 F8 90.1(17) . . ?
F8' B2 F8 134.1(18) . . ?
F7 B2 F8 99.6(18) . . ?
F5 B2 F7' 64(2) . . ?
F6 B2 F7' 162(3) . . ?
F8' B2 F7' 119(3) . . ?
F7 B2 F7' 74.9(19) . . ?
F8 B2 F7' 72(2) . . ?
C2 C1 C10 122.9(4) . . ?
C2 C1 P1 107.7(3) . . ?
C10 C1 P1 129.0(3) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 C21 113.3(3) . . ?
C3 C2 C21 127.8(3) . . ?
C4 C3 C2 124.1(3) . . ?
C4 C3 C8 118.0(4) . . ?
C2 C3 C8 117.6(4) . . ?
C5 C4 C3 122.5(4) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C11 120.2(4) . . ?
C6 C5 C11 121.1(4) . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 C3 119.9(4) . . ?
C7 C8 C3 118.1(4) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C1 118.1(4) . . ?
C9 C10 H10 121.0 . . ?
C1 C10 H10 121.0 . . ?
C12 C11 C16 116.7(5) . . ?
C12 C11 C5 121.0(4) . . ?
C16 C11 C5 122.2(4) . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 122.2(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 115.5(5) . . ?
C13 C14 C17 122.7(6) . . ?
C15 C14 C17 121.7(6) . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C11 121.5(4) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C18 C17 C20 106.2(10) . . ?
C18 C17 C19 112.3(10) . . ?
C20 C17 C19 107.5(10) . . ?
C18 C17 C14 109.2(7) . . ?
C20 C17 C14 113.7(7) . . ?
C19 C17 C14 108.0(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C30 118.0(3) . . ?
C22 C21 C2 114.1(3) . . ?
C30 C21 C2 127.8(3) . . ?
C21 C22 C23 122.5(4) . . ?
C21 C22 P1 107.8(3) . . ?
C23 C22 P1 129.4(3) . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 C30 118.3(4) . . ?
C24 C25 C30 120.2(4) . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 118.2(4) . . ?
C29 C28 C31 121.1(4) . . ?
C27 C28 C31 120.7(4) . . ?
C28 C29 C30 122.3(4) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C25 C30 C21 118.3(4) . . ?
C25 C30 C29 118.0(4) . . ?
C21 C30 C29 123.4(4) . . ?
C32 C31 C36 117.0(4) . . ?
C32 C31 C28 121.6(4) . . ?
C36 C31 C28 121.4(4) . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C35 117.1(4) . . ?
C33 C34 C37 123.7(5) . . ?
C35 C34 C37 119.2(5) . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 121.7(5) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C40 C37 C38 110.6(8) . . ?
C40 C37 C34 111.7(6) . . ?
C38 C37 C34 112.1(5) . . ?
C40 C37 C39 111.2(8) . . ?
C38 C37 C39 104.9(7) . . ?
C34 C37 C39 106.1(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.6(5) . . ?
C42 C41 P1 121.6(4) . . ?
C46 C41 P1 117.7(4) . . ?
C43 C42 C41 119.2(5) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 122.0(6) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.2(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 118.5(6) . . ?
C41 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C52 C47 C48 121.0(5) . . ?
C52 C47 P1 119.5(4) . . ?
C48 C47 P1 119.4(4) . . ?
C49 C48 C47 120.1(6) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 118.2(7) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
C51 C50 C49 121.6(6) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C52 119.2(8) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C47 C52 C51 119.5(7) . . ?
C47 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C62 C53 C54 123.0(4) . . ?
C62 C53 P2 128.6(3) . . ?
C54 C53 P2 107.8(3) . . ?
C53 C54 C55 118.2(3) . . ?
C53 C54 C73 114.0(3) . . ?
C55 C54 C73 127.5(3) . . ?
C56 C55 C60 119.2(4) . . ?
C56 C55 C54 123.4(4) . . ?
C60 C55 C54 116.9(4) . . ?
C57 C56 C55 122.8(4) . . ?
C57 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
C56 C57 C58 116.8(4) . . ?
C56 C57 C63 121.2(4) . . ?
C58 C57 C63 121.9(4) . . ?
C59 C58 C57 122.1(4) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C60 121.4(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C55 121.0(4) . . ?
C61 C60 C59 122.4(4) . . ?
C55 C60 C59 116.6(4) . . ?
C62 C61 C60 121.1(4) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C53 118.1(4) . . ?
C61 C62 H62 121.0 . . ?
C53 C62 H62 121.0 . . ?
C68 C63 C64 116.1(5) . . ?
C68 C63 C57 122.5(4) . . ?
C64 C63 C57 121.4(4) . . ?
C63 C64 C65 121.6(5) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C66 C65 C64 121.7(5) . . ?
C66 C65 H65 119.1 . . ?
C64 C65 H65 119.1 . . ?
C65 C66 C67 116.7(5) . . ?
C65 C66 C69 122.8(5) . . ?
C67 C66 C69 120.4(5) . . ?
C66 C67 C68 121.2(5) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C63 C68 C67 122.6(4) . . ?
C63 C68 H68 118.7 . . ?
C67 C68 H68 118.7 . . ?
C72 C69 C71 115.2(10) . . ?
C72 C69 C72' 66.3(16) . . ?
C71 C69 C72' 132.7(15) . . ?
C72 C69 C70' 136(2) . . ?
C71 C69 C70' 34(2) . . ?
C72' C69 C70' 109.5(19) . . ?
C72 C69 C66 107.1(6) . . ?
C71 C69 C66 108.3(7) . . ?
C72' C69 C66 116.3(13) . . ?
C70' C69 C66 112.8(15) . . ?
C72 C69 C70 110.0(8) . . ?
C71 C69 C70 107.4(7) . . ?
C72' C69 C70 44.1(14) . . ?
C70' C69 C70 74(2) . . ?
C66 C69 C70 108.7(6) . . ?
C72 C69 C71' 43.2(15) . . ?
C71 C69 C71' 72.8(18) . . ?
C72' C69 C71' 100.8(17) . . ?
C70' C69 C71' 101(2) . . ?
C66 C69 C71' 114.8(10) . . ?
C70 C69 C71' 134.0(11) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C82 118.6(4) . . ?
C74 C73 C54 112.8(3) . . ?
C82 C73 C54 128.5(4) . . ?
C75 C74 C73 122.0(4) . . ?
C75 C74 P2 129.0(3) . . ?
C73 C74 P2 108.5(3) . . ?
C76 C75 C74 118.3(4) . . ?
C76 C75 H75 120.9 . . ?
C74 C75 H75 120.9 . . ?
C75 C76 C77 122.3(5) . . ?
C75 C76 H76 118.9 . . ?
C77 C76 H76 118.9 . . ?
C76 C77 C78 122.3(5) . . ?
C76 C77 C82 120.3(4) . . ?
C78 C77 C82 117.2(5) . . ?
C79 C78 C77 122.0(5) . . ?
C79 C78 H78 119.0 . . ?
C77 C78 H78 119.0 . . ?
C78 C79 C80 120.9(5) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C81 C80 C79 118.8(5) . . ?
C81 C80 C83 120.6(5) . . ?
C79 C80 C83 120.6(5) . . ?
C80 C81 C82 122.0(5) . . ?
C80 C81 H81 119.0 . . ?
C82 C81 H81 119.0 . . ?
C81 C82 C73 123.9(4) . . ?
C81 C82 C77 118.5(4) . . ?
C73 C82 C77 117.3(4) . . ?
C84 C83 C88 116.0(6) . . ?
C84 C83 C80 122.8(4) . . ?
C88 C83 C80 121.2(5) . . ?
C83 C84 C85 122.1(5) . . ?
C83 C84 H84 119.0 . . ?
C85 C84 H84 119.0 . . ?
C86 C85 C84 119.0(7) . . ?
C86 C85 H85 120.5 . . ?
C84 C85 H85 120.5 . . ?
C85 C86 C87 118.4(7) . . ?
C85 C86 C89 120.9(8) . . ?
C87 C86 C89 120.6(7) . . ?
C88 C87 C86 121.6(6) . . ?
C88 C87 H87 119.2 . . ?
C86 C87 H87 119.2 . . ?
C87 C88 C83 122.6(6) . . ?
C87 C88 H88 118.7 . . ?
C83 C88 H88 118.7 . . ?
C91 C89 C90 117.5(10) . . ?
C91 C89 C86 111.1(10) . . ?
C90 C89 C86 113.2(7) . . ?
C91 C89 C92 104.4(9) . . ?
C90 C89 C92 101.5(11) . . ?
C86 C89 C92 107.9(8) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C98 C93 C94 119.9(5) . . ?
C98 C93 P2 119.5(4) . . ?
C94 C93 P2 120.6(4) . . ?
C93 C94 C95 117.9(7) . . ?
C93 C94 H94 121.1 . . ?
C95 C94 H94 121.1 . . ?
C96 C95 C94 120.8(8) . . ?
C96 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?
C95 C96 C97 121.9(7) . . ?
C95 C96 H96 119.0 . . ?
C97 C96 H96 119.0 . . ?
C96 C97 C98 117.9(8) . . ?
C96 C97 H97 121.0 . . ?
C98 C97 H97 121.0 . . ?
C93 C98 C97 121.5(7) . . ?
C93 C98 H98 119.2 . . ?
C97 C98 H98 119.2 . . ?
C104 C99 C100 120.6(4) . . ?
C104 C99 P2 119.6(4) . . ?
C100 C99 P2 119.7(3) . . ?
C101 C100 C99 117.7(5) . . ?
C101 C100 H100 121.1 . . ?
C99 C100 H100 121.1 . . ?
C102 C101 C100 120.8(5) . . ?
C102 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C103 C102 C101 120.3(5) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 120.3(5) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C103 C104 C99 120.2(5) . . ?
C103 C104 H104 119.9 . . ?
C99 C104 H104 119.9 . . ?
C69 C70' H70D 109.5 . . ?
C69 C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C69 C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C69 C71' H71D 109.5 . . ?
C69 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C69 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C69 C72' H72D 109.5 . . ?
C69 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C69 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C22 P1 C41 114.3(2) . . ?
C22 P1 C1 95.04(19) . . ?
C41 P1 C1 110.96(19) . . ?
C22 P1 C47 112.6(2) . . ?
C41 P1 C47 108.9(2) . . ?
C1 P1 C47 114.7(2) . . ?
C99 P2 C74 113.33(19) . . ?
C99 P2 C53 115.3(2) . . ?
C74 P2 C53 94.64(19) . . ?
C99 P2 C93 108.9(2) . . ?
C74 P2 C93 112.5(2) . . ?
C53 P2 C93 111.7(2) . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.057


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_20220118YBSMAO_0m
_database_code_depnum_ccdc_archive 'CCDC 2225470'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H38 Cl4 Mn O9 P2'
_chemical_formula_weight         1065.50

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.7291(11)
_cell_length_b                   21.4215(19)
_cell_length_c                   19.3277(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.219(4)
_cell_angle_gamma                90
_cell_volume                     4662.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19293
_cell_measurement_theta_min      5.482
_cell_measurement_theta_max      107.589

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             2180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.640
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'in air'
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29732
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.452
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8453
_reflns_number_gt                7296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+5.4052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8453
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.04921(4) 0.23231(2) 0.60694(2) 0.02949(12) Uani 1 1 d . . . . .
C1 C 0.3543(2) 0.37179(11) 0.44641(13) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.3507(2) 0.43809(11) 0.45319(12) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.3287(2) 0.45925(11) 0.51535(13) 0.0228(5) Uani 1 1 d . . . . .
C4 C 0.3095(2) 0.41767(13) 0.56609(13) 0.0272(6) Uani 1 1 d . . . . .
C5 C 0.3125(2) 0.35404(13) 0.56013(14) 0.0297(6) Uani 1 1 d . . . . .
H5 H 0.2991 0.3271 0.5961 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3366(2) 0.33106(12) 0.49774(14) 0.0271(6) Uani 1 1 d . . . . .
H6 H 0.3407 0.2873 0.4908 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2870(3) 0.51486(14) 0.60331(14) 0.0336(6) Uani 1 1 d . . . . .
H7A H 0.3444 0.5382 0.6420 0.040 Uiso 1 1 calc R U . . .
H7B H 0.2070 0.5328 0.5971 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3930(2) 0.43249(11) 0.33782(13) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.3720(2) 0.47216(11) 0.39205(12) 0.0201(5) Uani 1 1 d . . . . .
C10 C 0.3778(2) 0.53503(11) 0.37919(13) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.4068(2) 0.55682(11) 0.31852(14) 0.0257(5) Uani 1 1 d . . . . .
C12 C 0.4291(2) 0.51852(12) 0.26700(14) 0.0295(6) Uani 1 1 d . . . . .
H12 H 0.4493 0.5348 0.2262 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4208(2) 0.45442(12) 0.27732(13) 0.0264(5) Uani 1 1 d . . . . .
H13 H 0.4343 0.4259 0.2428 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3680(3) 0.63904(12) 0.37896(16) 0.0339(6) Uani 1 1 d . . . . .
H14A H 0.2879 0.6577 0.3607 0.041 Uiso 1 1 calc R U . . .
H14B H 0.4214 0.6704 0.4091 0.041 Uiso 1 1 calc R U . . .
C15 C 0.2599(2) 0.31445(11) 0.30178(14) 0.0237(5) Uani 1 1 d . . . . .
C16 C 0.1688(2) 0.28920(12) 0.32588(16) 0.0310(6) Uani 1 1 d . . . . .
H16 H 0.1741 0.2889 0.3758 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0702(3) 0.26439(13) 0.27623(18) 0.0381(7) Uani 1 1 d . . . . .
H17 H 0.0076 0.2469 0.2923 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0624(3) 0.26495(13) 0.20412(17) 0.0387(7) Uani 1 1 d . . . . .
H18 H -0.0069 0.2492 0.1704 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1541(3) 0.28822(14) 0.18022(16) 0.0379(7) Uani 1 1 d . . . . .
H19 H 0.1491 0.2870 0.1303 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2537(2) 0.31335(12) 0.22865(14) 0.0309(6) Uani 1 1 d . . . . .
H20 H 0.3169 0.3296 0.2123 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5196(2) 0.31315(11) 0.37384(13) 0.0216(5) Uani 1 1 d . . . . .
C22 C 0.5343(2) 0.26716(11) 0.32656(14) 0.0249(5) Uani 1 1 d . . . . .
H22 H 0.4684 0.2532 0.2889 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6457(3) 0.24174(12) 0.33473(15) 0.0302(6) Uani 1 1 d . . . . .
H23 H 0.6565 0.2103 0.3025 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7414(2) 0.26208(13) 0.39000(16) 0.0335(6) Uani 1 1 d . . . . .
H24 H 0.8178 0.2445 0.3954 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7267(2) 0.30770(13) 0.43735(16) 0.0344(6) Uani 1 1 d . . . . .
H25 H 0.7926 0.3212 0.4753 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6157(2) 0.33369(12) 0.42945(14) 0.0295(6) Uani 1 1 d . . . . .
H26 H 0.6052 0.3652 0.4616 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9227(2) 0.44370(11) 0.12990(13) 0.0248(5) Uani 1 1 d . . . . .
C28 C 1.0182(2) 0.45102(12) 0.09822(13) 0.0233(5) Uani 1 1 d . . . . .
C29 C 1.0264(2) 0.40491(12) 0.05056(14) 0.0267(6) Uani 1 1 d . . . . .
C30 C 0.9447(3) 0.35608(12) 0.03404(14) 0.0310(6) Uani 1 1 d . . . . .
C31 C 0.8508(3) 0.35035(13) 0.06225(15) 0.0358(7) Uani 1 1 d . . . . .
H31 H 0.7951 0.3173 0.0487 0.043 Uiso 1 1 calc R U . . .
C32 C 0.8410(3) 0.39582(12) 0.11221(15) 0.0332(6) Uani 1 1 d . . . . .
H32 H 0.7778 0.3937 0.1340 0.040 Uiso 1 1 calc R U . . .
C33 C 1.0809(3) 0.34054(14) -0.02529(17) 0.0430(8) Uani 1 1 d . . . . .
H33A H 1.0691 0.3475 -0.0775 0.052 Uiso 1 1 calc R U . . .
H33B H 1.1471 0.3107 -0.0080 0.052 Uiso 1 1 calc R U . . .
C34 C 1.0501(2) 0.54381(12) 0.17269(13) 0.0246(5) Uani 1 1 d . . . . .
C35 C 1.0889(2) 0.50762(12) 0.12186(13) 0.0231(5) Uani 1 1 d . . . . .
C36 C 1.1827(2) 0.53229(13) 0.10144(14) 0.0289(6) Uani 1 1 d . . . . .
C37 C 1.2336(2) 0.58865(14) 0.12950(15) 0.0323(6) Uani 1 1 d . . . . .
C38 C 1.1951(2) 0.62425(13) 0.17706(15) 0.0329(6) Uani 1 1 d . . . . .
H38 H 1.2309 0.6632 0.1940 0.039 Uiso 1 1 calc R U . . .
C39 C 1.1006(2) 0.60049(12) 0.19944(14) 0.0302(6) Uani 1 1 d . . . . .
H39 H 1.0708 0.6231 0.2330 0.036 Uiso 1 1 calc R U . . .
C40 C 1.3402(3) 0.54817(18) 0.06065(18) 0.0479(8) Uani 1 1 d . . . . .
H40A H 1.3476 0.5605 0.0127 0.057 Uiso 1 1 calc R U . . .
H40B H 1.4130 0.5254 0.0866 0.057 Uiso 1 1 calc R U . . .
C41 C 0.7991(2) 0.55104(11) 0.17378(13) 0.0226(5) Uani 1 1 d . . . . .
C42 C 0.7426(2) 0.56450(13) 0.10169(14) 0.0315(6) Uani 1 1 d . . . . .
H42 H 0.7718 0.5475 0.0645 0.038 Uiso 1 1 calc R U . . .
C43 C 0.6438(3) 0.60277(14) 0.08480(15) 0.0367(7) Uani 1 1 d . . . . .
H43 H 0.6045 0.6119 0.0358 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6024(2) 0.62768(13) 0.13879(16) 0.0325(6) Uani 1 1 d . . . . .
H44 H 0.5349 0.6543 0.1268 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6578(2) 0.61453(13) 0.20983(16) 0.0320(6) Uani 1 1 d . . . . .
H45 H 0.6280 0.6318 0.2466 0.038 Uiso 1 1 calc R U . . .
C46 C 0.7569(2) 0.57618(12) 0.22795(14) 0.0279(6) Uani 1 1 d . . . . .
H46 H 0.7955 0.5672 0.2770 0.034 Uiso 1 1 calc R U . . .
C47 C 0.9713(2) 0.47741(13) 0.28502(14) 0.0305(6) Uani 1 1 d . . . . .
C48 C 0.9552(3) 0.41510(14) 0.30087(17) 0.0414(7) Uani 1 1 d . . . . .
H48 H 0.9223 0.3863 0.2632 0.050 Uiso 1 1 calc R U . . .
C49 C 0.9875(3) 0.39545(17) 0.3719(2) 0.0533(10) Uani 1 1 d . . . . .
H49 H 0.9770 0.3530 0.3830 0.064 Uiso 1 1 calc R U . . .
C50 C 1.0342(3) 0.4366(2) 0.42609(19) 0.0562(10) Uani 1 1 d . . . . .
H50 H 1.0553 0.4227 0.4747 0.067 Uiso 1 1 calc R U . . .
C51 C 1.0511(3) 0.4981(2) 0.41116(17) 0.0531(9) Uani 1 1 d . . . . .
H51 H 1.0843 0.5263 0.4494 0.064 Uiso 1 1 calc R U . . .
C52 C 1.0197(3) 0.51923(16) 0.34019(15) 0.0406(7) Uani 1 1 d . . . . .
H52 H 1.0314 0.5617 0.3297 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl -0.06782(8) 0.30905(4) 0.64235(5) 0.0540(2) Uani 1 1 d . . . . .
Cl2 Cl 0.06196(6) 0.24765(4) 0.48826(4) 0.03612(17) Uani 1 1 d . . . . .
Cl3 Cl -0.03399(10) 0.13204(4) 0.61601(5) 0.0634(3) Uani 1 1 d . . . . .
Cl4 Cl 0.24468(6) 0.23665(3) 0.68530(4) 0.03274(16) Uani 1 1 d . . . . .
O1 O 0.31960(18) 0.51927(8) 0.53716(10) 0.0318(4) Uani 1 1 d . . . . .
O2 O 0.2876(2) 0.45039(10) 0.62181(10) 0.0400(5) Uani 1 1 d . . . . .
O3 O 0.36283(18) 0.58418(8) 0.42057(10) 0.0331(4) Uani 1 1 d . . . . .
O4 O 0.41205(19) 0.62048(8) 0.32000(10) 0.0359(5) Uani 1 1 d . . . . .
O5 O 1.23792(17) 0.50942(10) 0.05287(11) 0.0403(5) Uani 1 1 d . . . . .
O6 O 1.32495(18) 0.60235(11) 0.10066(12) 0.0467(6) Uani 1 1 d . . . . .
O7 O 1.10818(19) 0.39820(9) 0.01288(11) 0.0398(5) Uani 1 1 d . . . . .
O8 O 0.9749(2) 0.31599(9) -0.01308(12) 0.0450(5) Uani 1 1 d . . . . .
O9 O 0.6824(3) 0.40380(17) 0.25024(19) 0.0981(11) Uani 1 1 d . . . . .
H9A H 0.7010 0.3668 0.2418 0.147 Uiso 1 1 d R U . . .
H9B H 0.6355 0.4192 0.2123 0.147 Uiso 1 1 d R U . . .
P1 P 0.38227(5) 0.35310(3) 0.36301(3) 0.01906(14) Uani 1 1 d . . . . .
P2 P 0.93020(6) 0.50452(3) 0.19353(3) 0.02208(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl1 2.3622(9) . ?
Mn1 Cl2 2.3630(8) . ?
Mn1 Cl4 2.3705(8) . ?
Mn1 Cl3 2.3857(9) . ?
C1 C6 1.380(3) . ?
C1 C2 1.428(3) . ?
C1 P1 1.778(2) . ?
C2 C3 1.374(3) . ?
C2 C9 1.469(3) . ?
C3 O1 1.366(3) . ?
C3 C4 1.389(4) . ?
C4 O2 1.368(3) . ?
C4 C5 1.369(4) . ?
C5 C6 1.402(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O2 1.426(3) . ?
C7 O1 1.436(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.381(3) . ?
C8 C9 1.423(3) . ?
C8 P1 1.783(2) . ?
C9 C10 1.375(3) . ?
C10 O3 1.363(3) . ?
C10 C11 1.390(3) . ?
C11 O4 1.365(3) . ?
C11 C12 1.371(4) . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O4 1.433(3) . ?
C14 O3 1.435(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.389(4) . ?
C15 C20 1.395(4) . ?
C15 P1 1.788(3) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.387(3) . ?
C21 C26 1.394(4) . ?
C21 P1 1.784(2) . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.380(4) . ?
C27 C28 1.428(3) . ?
C27 P2 1.777(3) . ?
C28 C29 1.372(3) . ?
C28 C35 1.468(4) . ?
C29 O7 1.364(3) . ?
C29 C30 1.394(4) . ?
C30 C31 1.364(4) . ?
C30 O8 1.369(3) . ?
C31 C32 1.399(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O8 1.428(4) . ?
C33 O7 1.428(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.386(4) . ?
C34 C35 1.422(3) . ?
C34 P2 1.779(3) . ?
C35 C36 1.374(4) . ?
C36 O5 1.371(3) . ?
C36 C37 1.388(4) . ?
C37 C38 1.365(4) . ?
C37 O6 1.371(3) . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O5 1.432(4) . ?
C40 O6 1.433(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.386(3) . ?
C41 C42 1.396(4) . ?
C41 P2 1.782(3) . ?
C42 C43 1.382(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.374(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.387(4) . ?
C47 C48 1.394(4) . ?
C47 P2 1.795(3) . ?
C48 C49 1.384(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.361(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8500 . ?

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
Cl1 Mn1 Cl2 112.57(3) . . ?
Cl1 Mn1 Cl4 108.92(3) . . ?
Cl2 Mn1 Cl4 107.62(3) . . ?
Cl1 Mn1 Cl3 108.81(4) . . ?
Cl2 Mn1 Cl3 109.55(3) . . ?
Cl4 Mn1 Cl3 109.32(4) . . ?
C6 C1 C2 123.3(2) . . ?
C6 C1 P1 127.76(19) . . ?
C2 C1 P1 108.95(17) . . ?
C3 C2 C1 115.2(2) . . ?
C3 C2 C9 130.9(2) . . ?
C1 C2 C9 113.8(2) . . ?
O1 C3 C2 129.0(2) . . ?
O1 C3 C4 110.1(2) . . ?
C2 C3 C4 120.8(2) . . ?
O2 C4 C5 126.2(2) . . ?
O2 C4 C3 109.3(2) . . ?
C5 C4 C3 124.5(2) . . ?
C4 C5 C6 116.0(2) . . ?
C4 C5 H5 122.0 . . ?
C6 C5 H5 122.0 . . ?
C1 C6 C5 120.2(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O2 C7 O1 107.7(2) . . ?
O2 C7 H7A 110.2 . . ?
O1 C7 H7A 110.2 . . ?
O2 C7 H7B 110.2 . . ?
O1 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C13 C8 C9 123.4(2) . . ?
C13 C8 P1 127.37(19) . . ?
C9 C8 P1 109.17(17) . . ?
C10 C9 C8 115.1(2) . . ?
C10 C9 C2 131.3(2) . . ?
C8 C9 C2 113.5(2) . . ?
O3 C10 C9 129.0(2) . . ?
O3 C10 C11 109.7(2) . . ?
C9 C10 C11 121.2(2) . . ?
O4 C11 C12 126.6(2) . . ?
O4 C11 C10 109.8(2) . . ?
C12 C11 C10 123.6(2) . . ?
C11 C12 C13 116.8(2) . . ?
C11 C12 H12 121.6 . . ?
C13 C12 H12 121.6 . . ?
C8 C13 C12 119.9(2) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O4 C14 O3 107.4(2) . . ?
O4 C14 H14A 110.2 . . ?
O3 C14 H14A 110.2 . . ?
O4 C14 H14B 110.2 . . ?
O3 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C16 C15 C20 120.4(2) . . ?
C16 C15 P1 120.6(2) . . ?
C20 C15 P1 118.9(2) . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C22 C21 C26 120.7(2) . . ?
C22 C21 P1 122.53(19) . . ?
C26 C21 P1 116.64(19) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C32 C27 C28 123.3(2) . . ?
C32 C27 P2 127.8(2) . . ?
C28 C27 P2 108.85(18) . . ?
C29 C28 C27 114.8(2) . . ?
C29 C28 C35 131.6(2) . . ?
C27 C28 C35 113.6(2) . . ?
O7 C29 C28 128.7(2) . . ?
O7 C29 C30 109.8(2) . . ?
C28 C29 C30 121.4(2) . . ?
C31 C30 O8 126.7(3) . . ?
C31 C30 C29 123.8(2) . . ?
O8 C30 C29 109.5(2) . . ?
C30 C31 C32 116.4(3) . . ?
C30 C31 H31 121.8 . . ?
C32 C31 H31 121.8 . . ?
C27 C32 C31 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
O8 C33 O7 108.2(2) . . ?
O8 C33 H33A 110.1 . . ?
O7 C33 H33A 110.1 . . ?
O8 C33 H33B 110.1 . . ?
O7 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C39 C34 C35 123.3(2) . . ?
C39 C34 P2 127.7(2) . . ?
C35 C34 P2 108.91(18) . . ?
C36 C35 C34 115.1(2) . . ?
C36 C35 C28 131.0(2) . . ?
C34 C35 C28 113.8(2) . . ?
O5 C36 C35 128.9(2) . . ?
O5 C36 C37 110.1(2) . . ?
C35 C36 C37 120.9(2) . . ?
C38 C37 O6 126.7(3) . . ?
C38 C37 C36 124.2(3) . . ?
O6 C37 C36 109.1(2) . . ?
C37 C38 C39 116.5(2) . . ?
C37 C38 H38 121.7 . . ?
C39 C38 H38 121.7 . . ?
C34 C39 C38 119.9(3) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
O5 C40 O6 107.4(2) . . ?
O5 C40 H40A 110.2 . . ?
O6 C40 H40A 110.2 . . ?
O5 C40 H40B 110.2 . . ?
O6 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C46 C41 C42 120.2(2) . . ?
C46 C41 P2 121.6(2) . . ?
C42 C41 P2 118.05(19) . . ?
C43 C42 C41 119.4(2) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 119.4(2) . . ?
C45 C46 H46 120.3 . . ?
C41 C46 H46 120.3 . . ?
C52 C47 C48 120.1(3) . . ?
C52 C47 P2 119.2(2) . . ?
C48 C47 P2 120.7(2) . . ?
C49 C48 C47 119.5(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.7(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 120.3(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C47 C52 C51 119.0(3) . . ?
C47 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C3 O1 C7 106.0(2) . . ?
C4 O2 C7 106.7(2) . . ?
C10 O3 C14 105.75(19) . . ?
C11 O4 C14 105.7(2) . . ?
C36 O5 C40 105.2(2) . . ?
C37 O6 C40 106.0(2) . . ?
C29 O7 C33 106.1(2) . . ?
C30 O8 C33 106.2(2) . . ?
H9A O9 H9B 109.5 . . ?
C1 P1 C8 94.47(11) . . ?
C1 P1 C21 113.02(11) . . ?
C8 P1 C21 111.05(11) . . ?
C1 P1 C15 112.76(12) . . ?
C8 P1 C15 111.46(11) . . ?
C21 P1 C15 112.77(11) . . ?
C27 P2 C34 94.58(12) . . ?
C27 P2 C41 112.88(12) . . ?
C34 P2 C41 112.11(12) . . ?
C27 P2 C47 113.10(12) . . ?
C34 P2 C47 111.37(13) . . ?
C41 P2 C47 111.73(12) . . ?

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
C6 C1 C2 C3 0.3(4) . . . . ?
P1 C1 C2 C3 179.54(18) . . . . ?
C6 C1 C2 C9 180.0(2) . . . . ?
P1 C1 C2 C9 -0.8(3) . . . . ?
C1 C2 C3 O1 -179.8(2) . . . . ?
C9 C2 C3 O1 0.6(4) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C9 C2 C3 C4 179.2(2) . . . . ?
O1 C3 C4 O2 0.0(3) . . . . ?
C2 C3 C4 O2 -178.8(2) . . . . ?
O1 C3 C4 C5 180.0(2) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
O2 C4 C5 C6 179.8(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
P1 C1 C6 C5 -178.4(2) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C13 C8 C9 C10 1.9(3) . . . . ?
P1 C8 C9 C10 179.99(18) . . . . ?
C13 C8 C9 C2 -176.7(2) . . . . ?
P1 C8 C9 C2 1.4(2) . . . . ?
C3 C2 C9 C10 0.9(4) . . . . ?
C1 C2 C9 C10 -178.7(2) . . . . ?
C3 C2 C9 C8 179.2(2) . . . . ?
C1 C2 C9 C8 -0.4(3) . . . . ?
C8 C9 C10 O3 -179.5(2) . . . . ?
C2 C9 C10 O3 -1.2(4) . . . . ?
C8 C9 C10 C11 -2.4(3) . . . . ?
C2 C9 C10 C11 175.9(2) . . . . ?
O3 C10 C11 O4 0.5(3) . . . . ?
C9 C10 C11 O4 -177.1(2) . . . . ?
O3 C10 C11 C12 179.0(2) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
O4 C11 C12 C13 178.7(2) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C9 C8 C13 C12 -0.2(4) . . . . ?
P1 C8 C13 C12 -178.0(2) . . . . ?
C11 C12 C13 C8 -1.0(4) . . . . ?
C20 C15 C16 C17 -1.7(4) . . . . ?
P1 C15 C16 C17 174.4(2) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 2.2(4) . . . . ?
C17 C18 C19 C20 -2.3(4) . . . . ?
C18 C19 C20 C15 0.3(4) . . . . ?
C16 C15 C20 C19 1.7(4) . . . . ?
P1 C15 C20 C19 -174.5(2) . . . . ?
C26 C21 C22 C23 -0.2(4) . . . . ?
P1 C21 C22 C23 174.69(19) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C21 0.4(4) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
P1 C21 C26 C25 -175.3(2) . . . . ?
C32 C27 C28 C29 -2.8(4) . . . . ?
P2 C27 C28 C29 176.73(19) . . . . ?
C32 C27 C28 C35 176.2(2) . . . . ?
P2 C27 C28 C35 -4.3(3) . . . . ?
C27 C28 C29 O7 -178.8(3) . . . . ?
C35 C28 C29 O7 2.5(5) . . . . ?
C27 C28 C29 C30 1.5(4) . . . . ?
C35 C28 C29 C30 -177.2(3) . . . . ?
O7 C29 C30 C31 -178.8(3) . . . . ?
C28 C29 C30 C31 0.9(4) . . . . ?
O7 C29 C30 O8 1.8(3) . . . . ?
C28 C29 C30 O8 -178.4(2) . . . . ?
O8 C30 C31 C32 177.1(3) . . . . ?
C29 C30 C31 C32 -2.1(4) . . . . ?
C28 C27 C32 C31 1.6(4) . . . . ?
P2 C27 C32 C31 -177.8(2) . . . . ?
C30 C31 C32 C27 0.9(4) . . . . ?
C39 C34 C35 C36 1.1(4) . . . . ?
P2 C34 C35 C36 -179.29(19) . . . . ?
C39 C34 C35 C28 -176.8(2) . . . . ?
P2 C34 C35 C28 2.8(3) . . . . ?
C29 C28 C35 C36 2.2(5) . . . . ?
C27 C28 C35 C36 -176.5(3) . . . . ?
C29 C28 C35 C34 179.7(3) . . . . ?
C27 C28 C35 C34 1.0(3) . . . . ?
C34 C35 C36 O5 -178.5(3) . . . . ?
C28 C35 C36 O5 -1.1(5) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C28 C35 C36 C37 177.4(3) . . . . ?
O5 C36 C37 C38 177.3(3) . . . . ?
C35 C36 C37 C38 -1.4(4) . . . . ?
O5 C36 C37 O6 -1.5(3) . . . . ?
C35 C36 C37 O6 179.8(2) . . . . ?
O6 C37 C38 C39 -179.6(3) . . . . ?
C36 C37 C38 C39 1.8(4) . . . . ?
C35 C34 C39 C38 -0.7(4) . . . . ?
P2 C34 C39 C38 179.8(2) . . . . ?
C37 C38 C39 C34 -0.7(4) . . . . ?
C46 C41 C42 C43 -0.4(4) . . . . ?
P2 C41 C42 C43 -177.1(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C44 C45 C46 C41 -0.3(4) . . . . ?
C42 C41 C46 C45 0.3(4) . . . . ?
P2 C41 C46 C45 176.9(2) . . . . ?
C52 C47 C48 C49 0.2(4) . . . . ?
P2 C47 C48 C49 -179.9(2) . . . . ?
C47 C48 C49 C50 0.3(5) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C49 C50 C51 C52 0.5(5) . . . . ?
C48 C47 C52 C51 -0.4(4) . . . . ?
P2 C47 C52 C51 179.7(2) . . . . ?
C50 C51 C52 C47 0.0(5) . . . . ?
C2 C3 O1 C7 175.7(3) . . . . ?
C4 C3 O1 C7 -3.0(3) . . . . ?
O2 C7 O1 C3 4.8(3) . . . . ?
C5 C4 O2 C7 -177.0(3) . . . . ?
C3 C4 O2 C7 3.0(3) . . . . ?
O1 C7 O2 C4 -4.8(3) . . . . ?
C9 C10 O3 C14 -175.1(3) . . . . ?
C11 C10 O3 C14 7.5(3) . . . . ?
O4 C14 O3 C10 -12.5(3) . . . . ?
C12 C11 O4 C14 173.3(3) . . . . ?
C10 C11 O4 C14 -8.3(3) . . . . ?
O3 C14 O4 C11 12.8(3) . . . . ?
C35 C36 O5 C40 -171.4(3) . . . . ?
C37 C36 O5 C40 10.0(3) . . . . ?
O6 C40 O5 C36 -14.5(3) . . . . ?
C38 C37 O6 C40 173.6(3) . . . . ?
C36 C37 O6 C40 -7.7(3) . . . . ?
O5 C40 O6 C37 13.7(3) . . . . ?
C28 C29 O7 C33 176.5(3) . . . . ?
C30 C29 O7 C33 -3.8(3) . . . . ?
O8 C33 O7 C29 4.4(3) . . . . ?
C31 C30 O8 C33 -178.3(3) . . . . ?
C29 C30 O8 C33 0.9(3) . . . . ?
O7 C33 O8 C30 -3.3(3) . . . . ?
C6 C1 P1 C8 -179.5(2) . . . . ?
C2 C1 P1 C8 1.35(19) . . . . ?
C6 C1 P1 C21 -64.3(3) . . . . ?
C2 C1 P1 C21 116.48(18) . . . . ?
C6 C1 P1 C15 65.0(3) . . . . ?
C2 C1 P1 C15 -114.16(18) . . . . ?
C13 C8 P1 C1 176.4(2) . . . . ?
C9 C8 P1 C1 -1.57(18) . . . . ?
C13 C8 P1 C21 59.7(3) . . . . ?
C9 C8 P1 C21 -118.34(17) . . . . ?
C13 C8 P1 C15 -67.0(3) . . . . ?
C9 C8 P1 C15 115.02(18) . . . . ?
C22 C21 P1 C1 145.0(2) . . . . ?
C26 C21 P1 C1 -39.9(2) . . . . ?
C22 C21 P1 C8 -110.3(2) . . . . ?
C26 C21 P1 C8 64.8(2) . . . . ?
C22 C21 P1 C15 15.6(2) . . . . ?
C26 C21 P1 C15 -169.29(19) . . . . ?
C16 C15 P1 C1 -14.9(2) . . . . ?
C20 C15 P1 C1 161.3(2) . . . . ?
C16 C15 P1 C8 -119.7(2) . . . . ?
C20 C15 P1 C8 56.5(2) . . . . ?
C16 C15 P1 C21 114.6(2) . . . . ?
C20 C15 P1 C21 -69.2(2) . . . . ?
C32 C27 P2 C34 -175.4(3) . . . . ?
C28 C27 P2 C34 5.1(2) . . . . ?
C32 C27 P2 C41 -59.1(3) . . . . ?
C28 C27 P2 C41 121.44(18) . . . . ?
C32 C27 P2 C47 69.0(3) . . . . ?
C28 C27 P2 C47 -110.47(19) . . . . ?
C39 C34 P2 C27 175.0(2) . . . . ?
C35 C34 P2 C27 -4.5(2) . . . . ?
C39 C34 P2 C41 58.1(3) . . . . ?
C35 C34 P2 C41 -121.51(18) . . . . ?
C39 C34 P2 C47 -68.0(3) . . . . ?
C35 C34 P2 C47 112.46(19) . . . . ?
C46 C41 P2 C27 145.3(2) . . . . ?
C42 C41 P2 C27 -38.1(2) . . . . ?
C46 C41 P2 C34 -109.4(2) . . . . ?
C42 C41 P2 C34 67.3(2) . . . . ?
C46 C41 P2 C47 16.5(3) . . . . ?
C42 C41 P2 C47 -166.9(2) . . . . ?
C52 C47 P2 C27 158.1(2) . . . . ?
C48 C47 P2 C27 -21.8(3) . . . . ?
C52 C47 P2 C34 53.0(3) . . . . ?
C48 C47 P2 C34 -126.9(2) . . . . ?
C52 C47 P2 C41 -73.2(3) . . . . ?
C48 C47 P2 C41 106.9(2) . . . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.063


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_(p)-bianp(phch3)2br
_database_code_depnum_ccdc_archive 'CCDC 2130459'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Br, C34 H26 P, C H2 Cl2'
_chemical_formula_sum            'C35 H28 Br Cl2 P'
_chemical_formula_weight         630.35
_chemical_absolute_configuration P
_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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   12.280(4)
_cell_length_b                   12.550(4)
_cell_length_c                   19.659(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3029.7(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9281
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.748
_cell_measurement_theta_min      3.692
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.2791
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1630 before and 0.1126 after correction.
The Ratio of minimum to maximum transmission is 0.3718.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18500
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.295
_diffrn_reflns_theta_min         1.955
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5175
_reflns_number_total             5454
_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    ?
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.395(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.058
_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)+(0.0719P)²+1.0679P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.605(12)
 0.395(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C35(H,HA)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C29(H29), C30(H30), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.78521(4) 0.90020(4) 0.78282(3) 0.04129(18) Uani 1 1 d . . . . .
C1 C 0.6716(4) 0.6642(4) 0.6024(2) 0.0298(10) Uani 1 1 d . . . . .
C2 C 0.6982(3) 0.5907(3) 0.5522(2) 0.0251(9) Uani 1 1 d . . . . .
C3 C 0.7971(4) 0.5320(3) 0.5608(2) 0.0267(9) Uani 1 1 d . . . . .
C4 C 0.8533(4) 0.4780(4) 0.5079(3) 0.0317(10) Uani 1 1 d . . . . .
H4 H 0.8228 0.4766 0.4635 0.038 Uiso 1 1 calc R . . . .
C5 C 0.9510(4) 0.4279(4) 0.5195(3) 0.0388(12) Uani 1 1 d . . . . .
H5 H 0.9876 0.3935 0.4830 0.047 Uiso 1 1 calc R . . . .
C6 C 0.9971(4) 0.4269(5) 0.5847(4) 0.0478(15) Uani 1 1 d . . . . .
H6 H 1.0628 0.3888 0.5926 0.057 Uiso 1 1 calc R . . . .
C7 C 0.9486(4) 0.4800(5) 0.6367(3) 0.0414(13) Uani 1 1 d . . . . .
H7 H 0.9810 0.4790 0.6806 0.050 Uiso 1 1 calc R . . . .
C8 C 0.8495(4) 0.5372(4) 0.6264(3) 0.0350(11) Uani 1 1 d . . . . .
C9 C 0.8091(4) 0.6031(5) 0.6775(2) 0.0387(11) Uani 1 1 d . . . . .
H9 H 0.8402 0.6001 0.7217 0.046 Uiso 1 1 calc R . . . .
C10 C 0.7249(4) 0.6724(4) 0.6651(2) 0.0347(11) Uani 1 1 d . . . . .
H10 H 0.7036 0.7239 0.6978 0.042 Uiso 1 1 calc R . . . .
C11 C 0.5541(4) 0.6838(4) 0.4925(2) 0.0260(9) Uani 1 1 d . . . . .
C12 C 0.6191(3) 0.5920(4) 0.4938(2) 0.0243(9) Uani 1 1 d . . . . .
C13 C 0.5958(3) 0.5106(4) 0.4443(2) 0.0253(9) Uani 1 1 d . . . . .
C14 C 0.6392(4) 0.4066(4) 0.4476(2) 0.0297(9) Uani 1 1 d . . . . .
H14 H 0.6821 0.3866 0.4858 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6207(4) 0.3335(4) 0.3967(3) 0.0362(11) Uani 1 1 d . . . . .
H15 H 0.6546 0.2655 0.3984 0.043 Uiso 1 1 calc R . . . .
C16 C 0.5519(4) 0.3594(5) 0.3424(3) 0.0396(12) Uani 1 1 d . . . . .
H16 H 0.5397 0.3090 0.3072 0.048 Uiso 1 1 calc R . . . .
C17 C 0.5018(4) 0.4571(4) 0.3397(2) 0.0350(11) Uani 1 1 d . . . . .
H17 H 0.4539 0.4730 0.3031 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5208(4) 0.5349(4) 0.3911(2) 0.0291(10) Uani 1 1 d . . . . .
C19 C 0.4637(4) 0.6334(4) 0.3903(2) 0.0334(11) Uani 1 1 d . . . . .
H19 H 0.4159 0.6490 0.3536 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4765(4) 0.7055(4) 0.4411(2) 0.0303(10) Uani 1 1 d . . . . .
H20 H 0.4344 0.7690 0.4421 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6440(4) 0.8818(4) 0.5546(2) 0.0296(10) Uani 1 1 d . . . . .
C22 C 0.6825(4) 0.9070(4) 0.4897(3) 0.0362(11) Uani 1 1 d . . . . .
H22 H 0.6678 0.8609 0.4524 0.043 Uiso 1 1 calc R . . . .
C23 C 0.7421(4) 0.9992(5) 0.4797(3) 0.0412(12) Uani 1 1 d . . . . .
H23 H 0.7688 1.0150 0.4355 0.049 Uiso 1 1 calc R . . . .
C24 C 0.7642(4) 1.0698(4) 0.5328(3) 0.0376(12) Uani 1 1 d . . . . .
C25 C 0.7260(4) 1.0414(4) 0.5981(3) 0.0401(12) Uani 1 1 d . . . . .
H25 H 0.7408 1.0872 0.6354 0.048 Uiso 1 1 calc R . . . .
C26 C 0.6682(4) 0.9495(4) 0.6090(3) 0.0327(10) Uani 1 1 d . . . . .
H26 H 0.6445 0.9318 0.6536 0.039 Uiso 1 1 calc R . . . .
C27 C 0.8267(5) 1.1708(5) 0.5219(4) 0.0536(16) Uani 1 1 d . . . . .
H27A H 0.8185 1.1938 0.4746 0.080 Uiso 1 1 calc GR . . . .
H27B H 0.9039 1.1584 0.5317 0.080 Uiso 1 1 calc GR . . . .
H27C H 0.7986 1.2262 0.5523 0.080 Uiso 1 1 calc GR . . . .
C28 C 0.4562(4) 0.7700(4) 0.6191(2) 0.0295(10) Uani 1 1 d . . . . .
C29 C 0.4086(4) 0.8678(4) 0.6344(2) 0.0346(11) Uani 1 1 d . . . . .
H29 H 0.4404 0.9319 0.6181 0.042 Uiso 1 1 calc R . . . .
C30 C 0.3134(4) 0.8718(5) 0.6740(3) 0.0435(13) Uani 1 1 d . . . . .
H30 H 0.2818 0.9387 0.6847 0.052 Uiso 1 1 calc R . . . .
C31 C 0.2652(4) 0.7788(5) 0.6976(2) 0.0384(12) Uani 1 1 d . . . . .
C32 C 0.3140(5) 0.6817(5) 0.6818(3) 0.0455(13) Uani 1 1 d . . . . .
H32 H 0.2820 0.6177 0.6982 0.055 Uiso 1 1 calc R . . . .
C33 C 0.4082(5) 0.6758(4) 0.6426(3) 0.0432(13) Uani 1 1 d . . . . .
H33 H 0.4396 0.6086 0.6320 0.052 Uiso 1 1 calc R . . . .
C34 C 0.1637(5) 0.7825(6) 0.7410(4) 0.0627(18) Uani 1 1 d . . . . .
H34A H 0.1843 0.7873 0.7891 0.094 Uiso 1 1 calc GR . . . .
H34B H 0.1208 0.7178 0.7335 0.094 Uiso 1 1 calc GR . . . .
H34C H 0.1202 0.8450 0.7286 0.094 Uiso 1 1 calc GR . . . .
C35 C 0.4844(6) 0.2932(7) 0.6862(3) 0.067(2) Uani 1 1 d . . . . .
H H 0.4154 0.3338 0.6883 0.080 Uiso 1 1 calc R . . . .
HA H 0.5185 0.2967 0.7318 0.080 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4547(3) 0.1617(3) 0.66788(18) 0.1307(12) Uani 1 1 d . . . . .
Cl2 Cl 0.5693(3) 0.3535(4) 0.62865(18) 0.1545(16) Uani 1 1 d . . . . .
P1 P 0.57673(9) 0.75802(9) 0.56854(6) 0.0254(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.390(7) . ?
C1 C10 1.399(6) . ?
C1 P1 1.785(5) . ?
C2 C3 1.430(6) . ?
C2 C12 1.503(6) . ?
C3 C4 1.421(7) . ?
C3 C8 1.442(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.358(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.426(7) . ?
C8 C9 1.393(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(6) . ?
C11 C20 1.416(6) . ?
C11 P1 1.782(5) . ?
C12 C13 1.439(6) . ?
C13 C14 1.411(7) . ?
C13 C18 1.427(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.425(7) . ?
C18 C19 1.421(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.357(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(7) . ?
C21 C26 1.398(7) . ?
C21 P1 1.781(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(8) . ?
C24 C25 1.411(8) . ?
C24 C27 1.497(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(7) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.392(7) . ?
C28 C33 1.400(7) . ?
C28 P1 1.789(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(8) . ?
C31 C32 1.393(9) . ?
C31 C34 1.511(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(8) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H 0.9900 . ?
C35 HA 0.9900 . ?
C35 Cl1 1.728(9) . ?
C35 Cl2 1.715(8) . ?

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 C10 124.4(4) . . ?
C2 C1 P1 109.0(3) . . ?
C10 C1 P1 125.8(4) . . ?
C1 C2 C3 117.2(4) . . ?
C1 C2 C12 112.5(4) . . ?
C3 C2 C12 130.1(4) . . ?
C2 C3 C8 117.5(4) . . ?
C4 C3 C2 124.8(4) . . ?
C4 C3 C8 117.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 119.0(5) . . ?
C9 C8 C3 120.8(4) . . ?
C9 C8 C7 120.0(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C1 C10 H10 121.2 . . ?
C9 C10 C1 117.6(4) . . ?
C9 C10 H10 121.2 . . ?
C12 C11 C20 123.6(4) . . ?
C12 C11 P1 109.0(3) . . ?
C20 C11 P1 127.1(4) . . ?
C11 C12 C2 113.0(4) . . ?
C11 C12 C13 117.3(4) . . ?
C13 C12 C2 129.5(4) . . ?
C14 C13 C12 123.4(4) . . ?
C14 C13 C18 118.4(4) . . ?
C18 C13 C12 118.1(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 118.6(5) . . ?
C19 C18 C13 120.9(4) . . ?
C19 C18 C17 120.5(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C11 C20 H20 120.8 . . ?
C19 C20 C11 118.4(4) . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C26 119.3(5) . . ?
C22 C21 P1 119.7(4) . . ?
C26 C21 P1 120.7(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(5) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 117.1(5) . . ?
C23 C24 C27 122.0(5) . . ?
C25 C24 C27 120.9(5) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(5) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.1(5) . . ?
C25 C26 H26 119.9 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 119.7(4) . . ?
C29 C28 P1 122.9(4) . . ?
C33 C28 P1 117.4(4) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 118.5(4) . . ?
C30 C31 C34 121.0(5) . . ?
C32 C31 C34 120.5(5) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 H32 119.1 . . ?
C28 C33 H33 120.4 . . ?
C32 C33 C28 119.2(5) . . ?
C32 C33 H33 120.4 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H C35 HA 107.6 . . ?
Cl1 C35 H 108.7 . . ?
Cl1 C35 HA 108.7 . . ?
Cl2 C35 H 108.7 . . ?
Cl2 C35 HA 108.7 . . ?
Cl2 C35 Cl1 114.3(4) . . ?
C1 P1 C28 112.9(2) . . ?
C11 P1 C1 94.0(2) . . ?
C11 P1 C28 112.4(2) . . ?
C21 P1 C1 109.3(2) . . ?
C21 P1 C11 113.5(2) . . ?
C21 P1 C28 113.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.605(12)
2 0.395(12)

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2225473'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H56 P2'
_chemical_formula_weight         887.02

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+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                   32.764(3)
_cell_length_b                   8.5089(8)
_cell_length_c                   19.653(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.644(6)
_cell_angle_gamma                90
_cell_volume                     4808.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5316
_cell_measurement_theta_min      4.723
_cell_measurement_theta_max      54.921

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.132
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20104
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5237
_reflns_number_gt                3450
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1049P)²+4.2416P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5237
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1979
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.00622(8) 1.0689(3) 0.17314(12) 0.0317(5) Uani 1 1 d . . . . .
C2 C 0.99041(7) 0.9585(3) 0.20687(12) 0.0287(5) Uani 1 1 d . . . . .
C3 C 0.95553(7) 0.8479(3) 0.15945(12) 0.0295(5) Uani 1 1 d . . . . .
C4 C 0.94081(8) 0.7240(3) 0.19089(13) 0.0346(5) Uani 1 1 d . . . . .
H4 H 0.9529 0.7168 0.2443 0.041 Uiso 1 1 calc R U . . .
C5 C 0.90926(8) 0.6154(3) 0.14421(14) 0.0380(6) Uani 1 1 d . . . . .
H5 H 0.9009 0.5336 0.1664 0.046 Uiso 1 1 calc R U . . .
C6 C 0.88896(8) 0.6249(3) 0.06247(14) 0.0357(5) Uani 1 1 d . . . . .
C7 C 0.90129(8) 0.7466(3) 0.03055(13) 0.0343(5) Uani 1 1 d . . . . .
H7 H 0.8871 0.7561 -0.0231 0.041 Uiso 1 1 calc R U . . .
C8 C 0.93511(8) 0.8583(3) 0.07739(13) 0.0315(5) Uani 1 1 d . . . . .
C9 C 0.95106(8) 0.9764(3) 0.04522(13) 0.0353(5) Uani 1 1 d . . . . .
H9 H 0.9375 0.9858 -0.0084 0.042 Uiso 1 1 calc R U . . .
C10 C 0.98584(8) 1.0767(3) 0.09124(13) 0.0351(5) Uani 1 1 d . . . . .
H10 H 0.9964 1.1512 0.0686 0.042 Uiso 1 1 calc R U . . .
C11 C 0.85665(8) 0.4996(3) 0.01301(14) 0.0361(5) Uani 1 1 d . . . . .
C12 C 0.86909(9) 0.3433(3) 0.02695(15) 0.0447(6) Uani 1 1 d . . . . .
H12 H 0.8978 0.3164 0.0684 0.054 Uiso 1 1 calc R U . . .
C13 C 0.83977(9) 0.2256(3) -0.01943(15) 0.0446(6) Uani 1 1 d . . . . .
H13 H 0.8495 0.1215 -0.0091 0.053 Uiso 1 1 calc R U . . .
C14 C 0.79620(8) 0.2589(3) -0.08097(14) 0.0382(6) Uani 1 1 d . . . . .
C15 C 0.78412(9) 0.4161(3) -0.09574(16) 0.0447(6) Uani 1 1 d . . . . .
H15 H 0.7555 0.4428 -0.1374 0.054 Uiso 1 1 calc R U . . .
C16 C 0.81360(9) 0.5348(3) -0.05002(15) 0.0447(6) Uani 1 1 d . . . . .
H16 H 0.8045 0.6392 -0.0617 0.054 Uiso 1 1 calc R U . . .
C17 C 0.76152(9) 0.1296(3) -0.12846(15) 0.0444(6) Uani 1 1 d . . . . .
C18 C 0.78589(12) -0.0270(4) -0.1201(2) 0.0718(10) Uani 1 1 d . . . . .
H18A H 0.8011 -0.0585 -0.0667 0.108 Uiso 1 1 calc R U . . .
H18B H 0.8085 -0.0162 -0.1376 0.108 Uiso 1 1 calc R U . . .
H18C H 0.7634 -0.1051 -0.1508 0.108 Uiso 1 1 calc R U . . .
C19 C 0.72580(13) 0.1147(5) -0.0999(2) 0.0782(12) Uani 1 1 d . . . . .
H19A H 0.7407 0.0743 -0.0479 0.117 Uiso 1 1 calc R U . . .
H19B H 0.7015 0.0443 -0.1331 0.117 Uiso 1 1 calc R U . . .
H19C H 0.7128 0.2162 -0.1006 0.117 Uiso 1 1 calc R U . . .
C20 C 0.73642(13) 0.1710(5) -0.21484(17) 0.0699(10) Uani 1 1 d . . . . .
H20A H 0.7158 0.0870 -0.2436 0.105 Uiso 1 1 calc R U . . .
H20B H 0.7589 0.1862 -0.2324 0.105 Uiso 1 1 calc R U . . .
H20C H 0.7189 0.2659 -0.2227 0.105 Uiso 1 1 calc R U . . .
C21 C 1.10267(9) 1.0623(3) 0.26004(15) 0.0408(6) Uani 1 1 d . . . . .
C22 C 1.10656(10) 0.9741(4) 0.20389(18) 0.0551(8) Uani 1 1 d . . . . .
H22 H 1.0852 0.9878 0.1518 0.066 Uiso 1 1 calc R U . . .
C23 C 1.14191(12) 0.8668(4) 0.2251(3) 0.0729(10) Uani 1 1 d . . . . .
H23 H 1.1444 0.8090 0.1871 0.087 Uiso 1 1 calc R U . . .
C24 C 1.17356(11) 0.8439(5) 0.3017(3) 0.0773(12) Uani 1 1 d . . . . .
H24 H 1.1973 0.7705 0.3154 0.093 Uiso 1 1 calc R U . . .
C25 C 1.17028(12) 0.9276(6) 0.3570(2) 0.0810(13) Uani 1 1 d . . . . .
H25 H 1.1915 0.9112 0.4089 0.097 Uiso 1 1 calc R U . . .
C26 C 1.13534(10) 1.0380(5) 0.33657(17) 0.0610(9) Uani 1 1 d . . . . .
H26 H 1.1338 1.0970 0.3751 0.073 Uiso 1 1 calc R U . . .
C27 C 1.05808(8) 1.3438(3) 0.17519(14) 0.0365(5) Uani 1 1 d . . . . .
C28 C 1.09761(9) 1.3690(3) 0.16768(15) 0.0417(6) Uani 1 1 d . . . . .
H28 H 1.1229 1.3013 0.1921 0.050 Uiso 1 1 calc R U . . .
C29 C 1.09991(10) 1.4929(4) 0.12453(17) 0.0517(7) Uani 1 1 d . . . . .
H29 H 1.1269 1.5090 0.1209 0.062 Uiso 1 1 calc R U . . .
C30 C 1.06296(11) 1.5927(4) 0.08696(16) 0.0526(7) Uani 1 1 d . . . . .
H30 H 1.0644 1.6738 0.0565 0.063 Uiso 1 1 calc R U . . .
C31 C 1.02359(10) 1.5725(4) 0.09456(16) 0.0516(7) Uani 1 1 d . . . . .
H31 H 0.9987 1.6414 0.0701 0.062 Uiso 1 1 calc R U . . .
C32 C 1.02107(9) 1.4504(3) 0.13835(15) 0.0447(6) Uani 1 1 d . . . . .
H32 H 0.9945 1.4382 0.1436 0.054 Uiso 1 1 calc R U . . .
P1 P 1.05432(2) 1.19683(8) 0.23970(3) 0.0366(2) 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 1.385(3) . ?
C1 C10 1.418(3) . ?
C1 P1 1.845(2) . ?
C2 C3 1.428(3) . ?
C2 C2 1.499(4) 2_755 ?
C3 C4 1.418(3) . ?
C3 C8 1.422(3) . ?
C4 C5 1.362(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.368(3) . ?
C6 C11 1.488(3) . ?
C7 C8 1.415(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(3) . ?
C9 C10 1.363(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.380(4) . ?
C11 C16 1.392(3) . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(4) . ?
C14 C17 1.535(4) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.522(4) . ?
C17 C19 1.527(4) . ?
C17 C20 1.531(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.381(4) . ?
C21 C22 1.390(4) . ?
C21 P1 1.837(3) . ?
C22 C23 1.373(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.345(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.389(3) . ?
C27 C32 1.406(4) . ?
C27 P1 1.826(3) . ?
C28 C29 1.378(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.379(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(4) . ?
C31 H31 0.9300 . ?
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
C2 C1 C10 119.6(2) . . ?
C2 C1 P1 116.68(16) . . ?
C10 C1 P1 123.69(17) . . ?
C1 C2 C3 120.03(19) . . ?
C1 C2 C2 119.40(18) . 2_755 ?
C3 C2 C2 120.56(17) . 2_755 ?
C4 C3 C8 117.8(2) . . ?
C4 C3 C2 122.6(2) . . ?
C8 C3 C2 119.6(2) . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 118.8(2) . . ?
C7 C6 C11 121.1(2) . . ?
C5 C6 C11 120.0(2) . . ?
C6 C7 C8 121.4(2) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 C3 118.5(2) . . ?
C7 C8 C3 119.5(2) . . ?
C10 C9 C8 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C1 120.9(2) . . ?
C9 C10 H10 119.6 . . ?
C1 C10 H10 119.6 . . ?
C12 C11 C16 117.4(2) . . ?
C12 C11 C6 120.7(2) . . ?
C16 C11 C6 121.8(2) . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 116.8(2) . . ?
C15 C14 C17 120.7(2) . . ?
C13 C14 C17 122.4(2) . . ?
C14 C15 C16 121.8(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C18 C17 C19 110.0(3) . . ?
C18 C17 C20 107.2(3) . . ?
C19 C17 C20 109.1(3) . . ?
C18 C17 C14 111.4(2) . . ?
C19 C17 C14 108.1(2) . . ?
C20 C17 C14 110.9(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.8(3) . . ?
C26 C21 P1 117.9(2) . . ?
C22 C21 P1 124.2(2) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.3(4) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C32 117.6(2) . . ?
C28 C27 P1 123.8(2) . . ?
C32 C27 P1 118.08(19) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 120.9(3) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C27 P1 C21 103.86(11) . . ?
C27 P1 C1 103.34(11) . . ?
C21 P1 C1 98.11(11) . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_y1
_database_code_depnum_ccdc_archive 'CCDC 2225467'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B F4, C32 H22 P'
_chemical_formula_sum            'C32 H23 B F4 P'
_chemical_formula_weight         525.28
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3669(7)
_cell_length_b                   11.7224(7)
_cell_length_c                   18.4484(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.265(2)
_cell_angle_gamma                90
_cell_volume                     2456.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7347
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1083 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.9340.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22063
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      193.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_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                4713
_reflns_number_total             5605
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.028
_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)+(0.0599P)²+1.2703P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1300
_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:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), 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     ?
_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 0.21518(18) 0.1861(2) 0.59072(12) 0.0360(4) Uani 1 1 d . . . . .
C1 C 0.70775(14) 0.53939(14) 0.71722(9) 0.0271(3) Uani 1 1 d . . . . .
C2 C 0.64754(14) 0.47669(13) 0.66368(9) 0.0255(3) Uani 1 1 d . . . . .
C3 C 0.52422(14) 0.49743(13) 0.65248(9) 0.0265(3) Uani 1 1 d . . . . .
C4 C 0.45689(15) 0.46249(15) 0.58993(10) 0.0308(4) Uani 1 1 d . . . . .
H4 H 0.4941 0.4215 0.5528 0.037 Uiso 1 1 calc R . . . .
C5 C 0.33956(16) 0.48690(16) 0.58227(12) 0.0383(4) Uani 1 1 d . . . . .
H5 H 0.2964 0.4642 0.5395 0.046 Uiso 1 1 calc R . . . .
C6 C 0.28202(16) 0.54561(17) 0.63747(12) 0.0401(4) Uani 1 1 d . . . . .
H6 H 0.1996 0.5589 0.6327 0.048 Uiso 1 1 calc R . . . .
C7 C 0.34391(15) 0.58333(15) 0.69753(11) 0.0355(4) Uani 1 1 d . . . . .
H7 H 0.3041 0.6226 0.7343 0.043 Uiso 1 1 calc R . . . .
C8 C 0.46726(14) 0.56475(14) 0.70587(10) 0.0291(4) Uani 1 1 d . . . . .
C9 C 0.53243(16) 0.61724(14) 0.76352(10) 0.0313(4) Uani 1 1 d . . . . .
H9 H 0.4927 0.6583 0.7996 0.038 Uiso 1 1 calc R . . . .
C10 C 0.65249(15) 0.60918(15) 0.76762(9) 0.0301(4) Uani 1 1 d . . . . .
H10 H 0.6974 0.6498 0.8037 0.036 Uiso 1 1 calc R . . . .
C11 C 0.72734(14) 0.40139(14) 0.62151(9) 0.0260(3) Uani 1 1 d . . . . .
C12 C 0.84483(14) 0.43430(14) 0.62940(9) 0.0285(3) Uani 1 1 d . . . . .
C13 C 0.93674(15) 0.38168(16) 0.59329(10) 0.0345(4) Uani 1 1 d . . . . .
H13 H 1.0151 0.4094 0.5986 0.041 Uiso 1 1 calc R . . . .
C14 C 0.91064(16) 0.28994(17) 0.55047(10) 0.0364(4) Uani 1 1 d . . . . .
H14 H 0.9696 0.2580 0.5215 0.044 Uiso 1 1 calc R . . . .
C15 C 0.79650(15) 0.24163(15) 0.54860(9) 0.0301(4) Uani 1 1 d . . . . .
C16 C 0.77768(17) 0.13263(16) 0.51651(10) 0.0353(4) Uani 1 1 d . . . . .
H16 H 0.8382 0.0987 0.4897 0.042 Uiso 1 1 calc R . . . .
C17 C 0.67481(18) 0.07640(16) 0.52365(10) 0.0380(4) Uani 1 1 d . . . . .
H17 H 0.6640 0.0029 0.5027 0.046 Uiso 1 1 calc R . . . .
C18 C 0.58394(17) 0.12682(15) 0.56215(10) 0.0345(4) Uani 1 1 d . . . . .
H18 H 0.5130 0.0857 0.5683 0.041 Uiso 1 1 calc R . . . .
C19 C 0.59581(15) 0.23407(14) 0.59085(9) 0.0289(3) Uani 1 1 d . . . . .
H19 H 0.5320 0.2675 0.6150 0.035 Uiso 1 1 calc R . . . .
C20 C 0.70239(14) 0.29597(14) 0.58498(9) 0.0260(3) Uani 1 1 d . . . . .
C21 C 0.93749(14) 0.65385(14) 0.69172(9) 0.0272(3) Uani 1 1 d . . . . .
C22 C 1.02543(15) 0.69456(15) 0.73997(10) 0.0306(4) Uani 1 1 d . . . . .
H22 H 1.0474 0.6524 0.7823 0.037 Uiso 1 1 calc R . . . .
C23 C 1.08044(16) 0.79746(16) 0.72540(11) 0.0361(4) Uani 1 1 d . . . . .
H23 H 1.1409 0.8257 0.7576 0.043 Uiso 1 1 calc R . . . .
C24 C 1.04690(17) 0.85879(16) 0.66380(11) 0.0382(4) Uani 1 1 d . . . . .
H24 H 1.0849 0.9290 0.6540 0.046 Uiso 1 1 calc R . . . .
C25 C 0.95876(18) 0.81907(16) 0.61642(11) 0.0380(4) Uani 1 1 d . . . . .
H25 H 0.9356 0.8627 0.5748 0.046 Uiso 1 1 calc R . . . .
C26 C 0.90420(16) 0.71572(16) 0.62957(10) 0.0335(4) Uani 1 1 d . . . . .
H26 H 0.8448 0.6873 0.5967 0.040 Uiso 1 1 calc R . . . .
C27 C 0.92939(15) 0.44162(14) 0.77948(9) 0.0284(3) Uani 1 1 d . . . . .
C28 C 0.85854(16) 0.39227(15) 0.83055(10) 0.0333(4) Uani 1 1 d . . . . .
H28 H 0.7762 0.4064 0.8287 0.040 Uiso 1 1 calc R . . . .
C29 C 0.90834(18) 0.32227(16) 0.88424(11) 0.0386(4) Uani 1 1 d . . . . .
H29 H 0.8601 0.2878 0.9190 0.046 Uiso 1 1 calc R . . . .
C30 C 1.02822(19) 0.30300(16) 0.88691(11) 0.0394(4) Uani 1 1 d . . . . .
H30 H 1.0624 0.2554 0.9237 0.047 Uiso 1 1 calc R . . . .
C31 C 1.09909(17) 0.35248(17) 0.83631(11) 0.0395(4) Uani 1 1 d . . . . .
H31 H 1.1816 0.3392 0.8389 0.047 Uiso 1 1 calc R . . . .
C32 C 1.05064(16) 0.42103(16) 0.78220(11) 0.0345(4) Uani 1 1 d . . . . .
H32 H 1.0992 0.4540 0.7471 0.041 Uiso 1 1 calc R . . . .
F1 F 0.32027(15) 0.1392(2) 0.61138(11) 0.1035(8) Uani 1 1 d . . . . .
F2 F 0.18109(11) 0.26036(11) 0.64361(7) 0.0533(3) Uani 1 1 d . . . . .
F3 F 0.13141(13) 0.10168(12) 0.57927(9) 0.0661(4) Uani 1 1 d . . . . .
F4 F 0.22474(19) 0.24280(16) 0.52665(8) 0.0896(6) Uani 1 1 d . . . . .
P1 P 0.86199(4) 0.52317(4) 0.70733(2) 0.02595(12) 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
B1 F1 1.356(3) . ?
B1 F2 1.375(2) . ?
B1 F3 1.384(3) . ?
B1 F4 1.364(3) . ?
C1 C2 1.390(2) . ?
C1 C10 1.405(2) . ?
C1 P1 1.7800(16) . ?
C2 C3 1.430(2) . ?
C2 C11 1.504(2) . ?
C3 C4 1.420(2) . ?
C3 C8 1.436(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(2) . ?
C8 C9 1.413(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 C20 1.431(2) . ?
C12 C13 1.404(2) . ?
C12 P1 1.7799(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.360(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.415(3) . ?
C15 C16 1.421(2) . ?
C15 C20 1.434(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.353(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.369(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.420(2) . ?
C21 C22 1.396(2) . ?
C21 C26 1.396(2) . ?
C21 P1 1.7848(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(2) . ?
C27 C32 1.398(2) . ?
C27 P1 1.7866(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 B1 F2 109.10(18) . . ?
F1 B1 F3 110.2(2) . . ?
F1 B1 F4 110.0(2) . . ?
F2 B1 F3 110.47(16) . . ?
F4 B1 F2 109.94(19) . . ?
F4 B1 F3 107.10(18) . . ?
C2 C1 C10 123.90(15) . . ?
C2 C1 P1 109.28(12) . . ?
C10 C1 P1 126.71(13) . . ?
C1 C2 C3 117.73(15) . . ?
C1 C2 C11 112.82(14) . . ?
C3 C2 C11 129.27(15) . . ?
C2 C3 C8 117.41(15) . . ?
C4 C3 C2 124.22(15) . . ?
C4 C3 C8 118.22(15) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.10(17) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.40(18) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.40(17) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.91(17) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 118.66(16) . . ?
C9 C8 C3 121.22(15) . . ?
C9 C8 C7 120.03(16) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.27(16) . . ?
C10 C9 H9 119.9 . . ?
C1 C10 H10 120.8 . . ?
C9 C10 C1 118.36(16) . . ?
C9 C10 H10 120.8 . . ?
C12 C11 C2 112.26(14) . . ?
C12 C11 C20 117.40(14) . . ?
C20 C11 C2 129.64(15) . . ?
C11 C12 C13 123.87(16) . . ?
C11 C12 P1 108.71(12) . . ?
C13 C12 P1 125.50(13) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.28(16) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.62(16) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.53(16) . . ?
C14 C15 C20 120.74(16) . . ?
C16 C15 C20 119.44(16) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.92(17) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.94(17) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.21(17) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.74(16) . . ?
C20 C19 H19 119.6 . . ?
C11 C20 C15 117.79(15) . . ?
C19 C20 C11 124.01(15) . . ?
C19 C20 C15 117.59(15) . . ?
C22 C21 C26 120.66(16) . . ?
C22 C21 P1 121.82(13) . . ?
C26 C21 P1 117.51(13) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.33(17) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.84(18) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.82(17) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.07(18) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.27(17) . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C32 120.05(17) . . ?
C28 C27 P1 119.01(13) . . ?
C32 C27 P1 120.81(13) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.90(17) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.73(18) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.49(18) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.39(18) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 120.3 . . ?
C31 C32 C27 119.44(17) . . ?
C31 C32 H32 120.3 . . ?
C1 P1 C21 114.00(8) . . ?
C1 P1 C27 112.08(8) . . ?
C12 P1 C1 93.91(8) . . ?
C12 P1 C21 114.21(8) . . ?
C12 P1 C27 108.58(8) . . ?
C21 P1 C27 112.63(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_20220320YB12B3_0m
_database_code_depnum_ccdc_archive 'CCDC 2225478'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
(6,6'-bis(4-methoxyphenyl)-[1,1'-binaphthalene]-2,2'-diyl)bis(diphenylphosphane)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H44 O2 P2'
_chemical_formula_weight         834.87

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.2214(9)
_cell_length_b                   13.2109(12)
_cell_length_c                   18.8909(16)
_cell_angle_alpha                95.700(3)
_cell_angle_beta                 99.414(3)
_cell_angle_gamma                101.148(4)
_cell_volume                     2207.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9648
_cell_measurement_theta_min      4.583
_cell_measurement_theta_max      55.047

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20889
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.686
_diffrn_reflns_point_group_measured_fraction_full 0.701
_reflns_number_total             13951
_reflns_number_gt                12229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.394
_reflns_Friedel_fraction_max     0.388
_reflns_Friedel_fraction_full    0.416

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+0.2138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(5)
_chemical_absolute_configuration S
_refine_ls_number_reflns         13951
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8759(4) 0.5473(3) 0.82449(17) 0.0299(7) Uani 1 1 d . . . . .
C2 C 0.9356(4) 0.5068(3) 0.76772(17) 0.0283(7) Uani 1 1 d . . . . .
C3 C 1.0328(4) 0.5750(2) 0.73313(18) 0.0278(7) Uani 1 1 d . . . . .
C4 C 1.1025(4) 0.5383(3) 0.67697(19) 0.0336(8) Uani 1 1 d . . . . .
H4 H 1.0835 0.4657 0.6610 0.040 Uiso 1 1 calc R U . . .
C5 C 1.1962(5) 0.6053(3) 0.6456(2) 0.0368(8) Uani 1 1 d . . . . .
H5 H 1.2443 0.5780 0.6095 0.044 Uiso 1 1 calc R U . . .
C6 C 1.2238(4) 0.7146(3) 0.66524(18) 0.0323(8) Uani 1 1 d . . . . .
C7 C 1.1560(4) 0.7508(3) 0.71925(18) 0.0303(7) Uani 1 1 d . . . . .
H7 H 1.1724 0.8238 0.7329 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0636(4) 0.6843(3) 0.75517(17) 0.0281(7) Uani 1 1 d . . . . .
C9 C 0.9988(4) 0.7231(3) 0.81180(18) 0.0320(8) Uani 1 1 d . . . . .
H9 H 1.0169 0.7960 0.8264 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9104(4) 0.6565(3) 0.84590(18) 0.0314(7) Uani 1 1 d . . . . .
H10 H 0.8707 0.6841 0.8851 0.038 Uiso 1 1 calc R U . . .
C11 C 1.3242(4) 0.7876(3) 0.63056(19) 0.0342(8) Uani 1 1 d . . . . .
C12 C 1.3488(5) 0.7645(3) 0.5610(2) 0.0401(9) Uani 1 1 d . . . . .
H12 H 1.2980 0.6992 0.5339 0.048 Uiso 1 1 calc R U . . .
C13 C 1.4441(5) 0.8325(3) 0.52920(19) 0.0385(9) Uani 1 1 d . . . . .
H13 H 1.4583 0.8139 0.4813 0.046 Uiso 1 1 calc R U . . .
C14 C 1.5191(5) 0.9290(3) 0.56846(19) 0.0363(8) Uani 1 1 d . . . . .
C15 C 1.4929(5) 0.9543(3) 0.6372(2) 0.0411(9) Uani 1 1 d . . . . .
H15 H 1.5403 1.0208 0.6635 0.049 Uiso 1 1 calc R U . . .
C16 C 1.4002(5) 0.8858(3) 0.6683(2) 0.0383(9) Uani 1 1 d . . . . .
H16 H 1.3868 0.9047 0.7162 0.046 Uiso 1 1 calc R U . . .
C17 C 1.6687(5) 0.9709(4) 0.4793(2) 0.0480(10) Uani 1 1 d . . . . .
H17A H 1.5847 0.9540 0.4379 0.072 Uiso 1 1 calc R U . . .
H17B H 1.7114 0.9093 0.4859 0.072 Uiso 1 1 calc R U . . .
H17C H 1.7463 1.0276 0.4701 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8968(4) 0.3922(3) 0.74083(18) 0.0283(7) Uani 1 1 d . . . . .
C19 C 0.7823(4) 0.3516(3) 0.68200(18) 0.0300(7) Uani 1 1 d . . . . .
C20 C 0.7440(4) 0.2421(3) 0.65999(19) 0.0321(7) Uani 1 1 d . . . . .
H20 H 0.6659 0.2141 0.6195 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8173(4) 0.1765(3) 0.69587(19) 0.0312(7) Uani 1 1 d . . . . .
H21 H 0.7877 0.1035 0.6809 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9374(4) 0.2163(2) 0.75534(17) 0.0281(7) Uani 1 1 d . . . . .
C23 C 1.0147(4) 0.1498(3) 0.79347(18) 0.0285(7) Uani 1 1 d . . . . .
H23 H 0.9819 0.0766 0.7803 0.034 Uiso 1 1 calc R U . . .
C24 C 1.1361(4) 0.1876(3) 0.84910(19) 0.0307(7) Uani 1 1 d . . . . .
C25 C 1.1809(5) 0.2975(3) 0.86826(19) 0.0361(8) Uani 1 1 d . . . . .
H25 H 1.2663 0.3257 0.9053 0.043 Uiso 1 1 calc R U . . .
C26 C 1.1042(4) 0.3633(3) 0.83484(19) 0.0342(8) Uani 1 1 d . . . . .
H26 H 1.1352 0.4361 0.8504 0.041 Uiso 1 1 calc R U . . .
C27 C 0.9799(4) 0.3262(3) 0.77766(18) 0.0284(7) Uani 1 1 d . . . . .
C28 C 1.2195(4) 0.1160(3) 0.88583(19) 0.0316(7) Uani 1 1 d . . . . .
C29 C 1.2270(5) 0.0209(3) 0.84851(19) 0.0368(8) Uani 1 1 d . . . . .
H29 H 1.1750 0.0011 0.7999 0.044 Uiso 1 1 calc R U . . .
C30 C 1.3085(5) -0.0445(3) 0.88107(19) 0.0382(9) Uani 1 1 d . . . . .
H30 H 1.3124 -0.1087 0.8547 0.046 Uiso 1 1 calc R U . . .
C31 C 1.3853(4) -0.0171(3) 0.95230(19) 0.0342(8) Uani 1 1 d . . . . .
C32 C 1.3771(5) 0.0748(3) 0.99062(19) 0.0372(8) Uani 1 1 d . . . . .
H32 H 1.4279 0.0937 1.0395 0.045 Uiso 1 1 calc R U . . .
C33 C 1.2937(5) 0.1401(3) 0.95726(19) 0.0353(8) Uani 1 1 d . . . . .
H33 H 1.2875 0.2032 0.9843 0.042 Uiso 1 1 calc R U . . .
C34 C 1.5688(5) -0.0531(4) 1.0450(2) 0.0482(10) Uani 1 1 d . . . . .
H34A H 1.5154 -0.0371 1.0841 0.072 Uiso 1 1 calc R U . . .
H34B H 1.6409 0.0095 1.0398 0.072 Uiso 1 1 calc R U . . .
H34C H 1.6228 -0.1082 1.0567 0.072 Uiso 1 1 calc R U . . .
C35 C 0.8714(5) 0.4583(3) 0.9566(2) 0.0367(8) Uani 1 1 d . . . . .
C36 C 0.8142(6) 0.3874(4) 1.0000(2) 0.0509(11) Uani 1 1 d . . . . .
H36 H 0.7159 0.3452 0.9847 0.061 Uiso 1 1 calc R U . . .
C37 C 0.9006(7) 0.3779(5) 1.0656(3) 0.0683(15) Uani 1 1 d . . . . .
H37 H 0.8610 0.3292 1.0950 0.082 Uiso 1 1 calc R U . . .
C38 C 1.0419(7) 0.4382(5) 1.0880(3) 0.0684(15) Uani 1 1 d . . . . .
H38 H 1.0992 0.4331 1.1336 0.082 Uiso 1 1 calc R U . . .
C39 C 1.1015(7) 0.5066(4) 1.0445(3) 0.0678(15) Uani 1 1 d . . . . .
H39 H 1.2015 0.5464 1.0591 0.081 Uiso 1 1 calc R U . . .
C40 C 1.0153(6) 0.5175(3) 0.9790(3) 0.0529(11) Uani 1 1 d . . . . .
H40 H 1.0559 0.5659 0.9497 0.064 Uiso 1 1 calc R U . . .
C41 C 0.6262(4) 0.5445(3) 0.8931(2) 0.0354(8) Uani 1 1 d . . . . .
C42 C 0.6239(6) 0.5863(4) 0.9627(2) 0.0521(11) Uani 1 1 d . . . . .
H42 H 0.6926 0.5734 1.0023 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5208(8) 0.6474(4) 0.9749(3) 0.0723(17) Uani 1 1 d . . . . .
H43 H 0.5197 0.6758 1.0230 0.087 Uiso 1 1 calc R U . . .
C44 C 0.4220(7) 0.6668(4) 0.9191(3) 0.0671(15) Uani 1 1 d . . . . .
H44 H 0.3526 0.7088 0.9282 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4222(6) 0.6254(4) 0.8488(3) 0.0635(14) Uani 1 1 d . . . . .
H45 H 0.3529 0.6388 0.8096 0.076 Uiso 1 1 calc R U . . .
C46 C 0.5230(5) 0.5650(4) 0.8361(2) 0.0510(11) Uani 1 1 d . . . . .
H46 H 0.5228 0.5365 0.7879 0.061 Uiso 1 1 calc R U . . .
C47 C 0.4886(5) 0.3651(3) 0.6157(2) 0.0363(8) Uani 1 1 d . . . . .
C48 C 0.4257(5) 0.3345(3) 0.6744(2) 0.0440(9) Uani 1 1 d . . . . .
H48 H 0.4876 0.3457 0.7211 0.053 Uiso 1 1 calc R U . . .
C49 C 0.2758(5) 0.2884(3) 0.6663(3) 0.0502(11) Uani 1 1 d . . . . .
H49 H 0.2358 0.2671 0.7070 0.060 Uiso 1 1 calc R U . . .
C50 C 0.1835(6) 0.2730(4) 0.5991(3) 0.0579(13) Uani 1 1 d . . . . .
H50 H 0.0796 0.2421 0.5935 0.070 Uiso 1 1 calc R U . . .
C51 C 0.2431(6) 0.3027(4) 0.5404(3) 0.0577(13) Uani 1 1 d . . . . .
H51 H 0.1799 0.2921 0.4940 0.069 Uiso 1 1 calc R U . . .
C52 C 0.3953(5) 0.3484(4) 0.5481(2) 0.0472(10) Uani 1 1 d . . . . .
H52 H 0.4354 0.3681 0.5070 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7383(4) 0.4309(3) 0.5452(2) 0.0372(8) Uani 1 1 d . . . . .
C54 C 0.7074(7) 0.5060(4) 0.5022(3) 0.0586(13) Uani 1 1 d . . . . .
H54 H 0.6575 0.5573 0.5195 0.070 Uiso 1 1 calc R U . . .
C55 C 0.7472(8) 0.5084(5) 0.4347(3) 0.0745(17) Uani 1 1 d . . . . .
H55 H 0.7226 0.5599 0.4060 0.089 Uiso 1 1 calc R U . . .
C56 C 0.8224(6) 0.4362(4) 0.4092(3) 0.0587(12) Uani 1 1 d . . . . .
H56 H 0.8523 0.4386 0.3635 0.070 Uiso 1 1 calc R U . . .
C57 C 0.8534(6) 0.3608(4) 0.4506(2) 0.0524(11) Uani 1 1 d . . . . .
H57 H 0.9033 0.3098 0.4329 0.063 Uiso 1 1 calc R U . . .
C58 C 0.8129(5) 0.3579(3) 0.5180(2) 0.0465(10) Uani 1 1 d . . . . .
H58 H 0.8364 0.3055 0.5461 0.056 Uiso 1 1 calc R U . . .
C59 C 0.4796(4) 1.0950(3) 0.29158(18) 0.0327(8) Uani 1 1 d . . . . .
C60 C 0.3662(4) 1.0070(3) 0.28063(17) 0.0282(7) Uani 1 1 d . . . . .
C61 C 0.2846(4) 0.9809(3) 0.33723(17) 0.0305(7) Uani 1 1 d . . . . .
C62 C 0.1610(4) 0.8956(3) 0.32743(18) 0.0332(8) Uani 1 1 d . . . . .
H62 H 0.1282 0.8538 0.2815 0.040 Uiso 1 1 calc R U . . .
C63 C 0.0878(5) 0.8722(3) 0.38293(19) 0.0371(8) Uani 1 1 d . . . . .
H63 H 0.0044 0.8149 0.3748 0.045 Uiso 1 1 calc R U . . .
C64 C 0.1337(5) 0.9318(3) 0.45250(19) 0.0354(8) Uani 1 1 d . . . . .
C65 C 0.2531(4) 1.0153(3) 0.46228(19) 0.0350(8) Uani 1 1 d . . . . .
H65 H 0.2852 1.0559 0.5086 0.042 Uiso 1 1 calc R U . . .
C66 C 0.3295(4) 1.0428(3) 0.40599(18) 0.0322(8) Uani 1 1 d . . . . .
C67 C 0.4496(4) 1.1302(3) 0.41669(19) 0.0351(8) Uani 1 1 d . . . . .
H67 H 0.4807 1.1713 0.4629 0.042 Uiso 1 1 calc R U . . .
C68 C 0.5216(5) 1.1563(3) 0.3614(2) 0.0366(8) Uani 1 1 d . . . . .
H68 H 0.6010 1.2163 0.3694 0.044 Uiso 1 1 calc R U . . .
C69 C 0.0529(5) 0.9051(3) 0.51252(19) 0.0373(8) Uani 1 1 d . . . . .
C70 C -0.0296(5) 0.8063(3) 0.5151(2) 0.0461(10) Uani 1 1 d . . . . .
H70 H -0.0336 0.7522 0.4773 0.055 Uiso 1 1 calc R U . . .
C71 C -0.1065(6) 0.7836(4) 0.5708(2) 0.0493(10) Uani 1 1 d . . . . .
H71 H -0.1625 0.7152 0.5708 0.059 Uiso 1 1 calc R U . . .
C72 C -0.1008(6) 0.8615(4) 0.6265(2) 0.0484(11) Uani 1 1 d . . . . .
C73 C -0.0169(6) 0.9591(4) 0.6260(2) 0.0528(12) Uani 1 1 d . . . . .
H73 H -0.0110 1.0122 0.6648 0.063 Uiso 1 1 calc R U . . .
C74 C 0.0591(5) 0.9822(3) 0.5705(2) 0.0450(10) Uani 1 1 d . . . . .
H74 H 0.1160 1.0506 0.5715 0.054 Uiso 1 1 calc R U . . .
C75 C -0.2774(6) 0.7559(5) 0.6808(3) 0.0656(15) Uani 1 1 d . . . . .
H75A H -0.2268 0.6971 0.6797 0.098 Uiso 1 1 calc R U . . .
H75B H -0.3542 0.7470 0.6369 0.098 Uiso 1 1 calc R U . . .
H75C H -0.3251 0.7586 0.7235 0.098 Uiso 1 1 calc R U . . .
C76 C 0.3258(4) 0.9338(3) 0.21048(17) 0.0282(7) Uani 1 1 d . . . . .
C77 C 0.3860(4) 0.8459(3) 0.20357(18) 0.0315(7) Uani 1 1 d . . . . .
C78 C 0.3449(5) 0.7783(3) 0.13677(19) 0.0351(8) Uani 1 1 d . . . . .
H78 H 0.3878 0.7188 0.1315 0.042 Uiso 1 1 calc R U . . .
C79 C 0.2455(5) 0.7968(3) 0.08003(18) 0.0362(8) Uani 1 1 d . . . . .
H79 H 0.2201 0.7501 0.0361 0.043 Uiso 1 1 calc R U . . .
C80 C 0.1801(4) 0.8851(3) 0.08627(18) 0.0304(7) Uani 1 1 d . . . . .
C81 C 0.0768(4) 0.9054(3) 0.02815(18) 0.0329(8) Uani 1 1 d . . . . .
H81 H 0.0522 0.8591 -0.0159 0.039 Uiso 1 1 calc R U . . .
C82 C 0.0102(4) 0.9906(3) 0.03347(19) 0.0346(8) Uani 1 1 d . . . . .
C83 C 0.0507(5) 1.0576(3) 0.1003(2) 0.0380(9) Uani 1 1 d . . . . .
H83 H 0.0052 1.1158 0.1059 0.046 Uiso 1 1 calc R U . . .
C84 C 0.1518(5) 1.0415(3) 0.15650(19) 0.0370(8) Uani 1 1 d . . . . .
H84 H 0.1771 1.0897 0.1997 0.044 Uiso 1 1 calc R U . . .
C85 C 0.2208(4) 0.9545(3) 0.15235(18) 0.0298(7) Uani 1 1 d . . . . .
C86 C -0.0973(4) 1.0115(3) -0.02722(19) 0.0357(8) Uani 1 1 d . . . . .
C87 C -0.1901(5) 0.9302(3) -0.0782(2) 0.0422(9) Uani 1 1 d . . . . .
H87 H -0.1811 0.8605 -0.0742 0.051 Uiso 1 1 calc R U . . .
C88 C -0.2933(5) 0.9493(4) -0.1334(2) 0.0506(11) Uani 1 1 d . . . . .
H88 H -0.3532 0.8931 -0.1676 0.061 Uiso 1 1 calc R U . . .
C89 C -0.3110(5) 1.0504(3) -0.13994(19) 0.0409(9) Uani 1 1 d . . . . .
C90 C -0.2202(5) 1.1320(3) -0.0908(2) 0.0399(9) Uani 1 1 d . . . . .
H90 H -0.2294 1.2016 -0.0951 0.048 Uiso 1 1 calc R U . . .
C91 C -0.1159(5) 1.1114(3) -0.0355(2) 0.0388(8) Uani 1 1 d . . . . .
H91 H -0.0549 1.1680 -0.0021 0.047 Uiso 1 1 calc R U . . .
C92 C -0.4555(6) 1.1610(4) -0.1968(2) 0.0524(11) Uani 1 1 d . . . . .
H92A H -0.3686 1.2126 -0.2034 0.079 Uiso 1 1 calc R U . . .
H92B H -0.4846 1.1814 -0.1507 0.079 Uiso 1 1 calc R U . . .
H92C H -0.5398 1.1572 -0.2367 0.079 Uiso 1 1 calc R U . . .
C93 C 0.7713(4) 1.1715(3) 0.26366(19) 0.0339(8) Uani 1 1 d . . . . .
C94 C 0.8321(5) 1.1066(3) 0.3093(2) 0.0424(9) Uani 1 1 d . . . . .
H94 H 0.7681 1.0471 0.3204 0.051 Uiso 1 1 calc R U . . .
C95 C 0.9836(5) 1.1281(4) 0.3384(2) 0.0480(10) Uani 1 1 d . . . . .
H95 H 1.0228 1.0838 0.3697 0.058 Uiso 1 1 calc R U . . .
C96 C 1.0791(5) 1.2134(4) 0.3224(2) 0.0500(11) Uani 1 1 d . . . . .
H96 H 1.1838 1.2268 0.3417 0.060 Uiso 1 1 calc R U . . .
C97 C 1.0212(5) 1.2790(4) 0.2783(2) 0.0493(10) Uani 1 1 d . . . . .
H97 H 1.0861 1.3384 0.2677 0.059 Uiso 1 1 calc R U . . .
C98 C 0.8677(5) 1.2581(3) 0.2493(2) 0.0423(9) Uani 1 1 d . . . . .
H98 H 0.8288 1.3039 0.2192 0.051 Uiso 1 1 calc R U . . .
C99 C 0.5212(4) 1.2530(3) 0.1979(2) 0.0378(8) Uani 1 1 d . . . . .
C100 C 0.5452(5) 1.2856(3) 0.1315(2) 0.0473(10) Uani 1 1 d . . . . .
H100 H 0.5907 1.2455 0.1005 0.057 Uiso 1 1 calc R U . . .
C101 C 0.5042(6) 1.3745(4) 0.1102(3) 0.0581(13) Uani 1 1 d . . . . .
H101 H 0.5218 1.3957 0.0652 0.070 Uiso 1 1 calc R U . . .
C102 C 0.4369(6) 1.4329(4) 0.1551(3) 0.0622(13) Uani 1 1 d . . . . .
H102 H 0.4073 1.4938 0.1405 0.075 Uiso 1 1 calc R U . . .
C103 C 0.4130(6) 1.4028(4) 0.2203(3) 0.0606(13) Uani 1 1 d . . . . .
H103 H 0.3681 1.4436 0.2511 0.073 Uiso 1 1 calc R U . . .
C104 C 0.4540(6) 1.3129(4) 0.2419(3) 0.0508(11) Uani 1 1 d . . . . .
H104 H 0.4360 1.2925 0.2871 0.061 Uiso 1 1 calc R U . . .
C105 C 0.4003(5) 0.7040(3) 0.30785(19) 0.0362(8) Uani 1 1 d . . . . .
C106 C 0.2520(5) 0.6589(3) 0.2753(2) 0.0450(10) Uani 1 1 d . . . . .
H106 H 0.2081 0.6816 0.2323 0.054 Uiso 1 1 calc R U . . .
C107 C 0.1678(6) 0.5811(4) 0.3050(3) 0.0555(12) Uani 1 1 d . . . . .
H107 H 0.0665 0.5515 0.2825 0.067 Uiso 1 1 calc R U . . .
C108 C 0.2299(6) 0.5465(4) 0.3669(3) 0.0573(12) Uani 1 1 d . . . . .
H108 H 0.1715 0.4935 0.3872 0.069 Uiso 1 1 calc R U . . .
C109 C 0.3757(7) 0.5885(4) 0.3991(2) 0.0562(12) Uani 1 1 d . . . . .
H109 H 0.4192 0.5637 0.4413 0.067 Uiso 1 1 calc R U . . .
C110 C 0.4608(6) 0.6674(3) 0.3703(2) 0.0477(10) Uani 1 1 d . . . . .
H110 H 0.5617 0.6968 0.3935 0.057 Uiso 1 1 calc R U . . .
C111 C 0.6471(5) 0.7638(3) 0.23295(19) 0.0365(8) Uani 1 1 d . . . . .
C112 C 0.6676(5) 0.6626(3) 0.2338(3) 0.0489(10) Uani 1 1 d . . . . .
H112 H 0.6091 0.6157 0.2585 0.059 Uiso 1 1 calc R U . . .
C113 C 0.7766(6) 0.6299(4) 0.1975(3) 0.0607(13) Uani 1 1 d . . . . .
H113 H 0.7914 0.5608 0.1982 0.073 Uiso 1 1 calc R U . . .
C114 C 0.8605(6) 0.6961(4) 0.1617(3) 0.0570(12) Uani 1 1 d . . . . .
H114 H 0.9321 0.6728 0.1368 0.068 Uiso 1 1 calc R U . . .
C115 C 0.8414(5) 0.7979(4) 0.1616(3) 0.0546(12) Uani 1 1 d . . . . .
H115 H 0.9002 0.8445 0.1368 0.065 Uiso 1 1 calc R U . . .
C116 C 0.7372(5) 0.8310(3) 0.1974(2) 0.0439(9) Uani 1 1 d . . . . .
H116 H 0.7263 0.9011 0.1979 0.053 Uiso 1 1 calc R U . . .
O1 O 1.6161(4) 1.0026(2) 0.54300(15) 0.0459(7) Uani 1 1 d . . . . .
O2 O 1.4630(4) -0.0875(2) 0.97872(14) 0.0442(7) Uani 1 1 d . . . . .
O3 O -0.1705(4) 0.8497(3) 0.68432(16) 0.0586(9) Uani 1 1 d . . . . .
O4 O -0.4170(4) 1.0619(2) -0.19626(15) 0.0506(8) Uani 1 1 d . . . . .
P1 P 0.75144(11) 0.46017(7) 0.86894(5) 0.0328(2) Uani 1 1 d . . . . .
P2 P 0.68315(11) 0.43912(7) 0.63400(5) 0.0336(2) Uani 1 1 d . . . . .
P3 P 0.57449(11) 1.12987(7) 0.21733(5) 0.0347(2) Uani 1 1 d . . . . .
P4 P 0.51521(11) 0.81828(7) 0.28011(5) 0.0347(2) 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 1.390(5) . ?
C1 C10 1.418(5) . ?
C1 P1 1.828(4) . ?
C2 C3 1.427(5) . ?
C2 C18 1.502(4) . ?
C3 C4 1.419(5) . ?
C3 C8 1.423(4) . ?
C4 C5 1.364(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(5) . ?
C6 C11 1.482(5) . ?
C7 C8 1.406(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(5) . ?
C9 C10 1.364(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.385(5) . ?
C11 C16 1.408(5) . ?
C12 C13 1.383(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(5) . ?
C13 H13 0.9500 . ?
C14 O1 1.370(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.366(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O1 1.425(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.385(5) . ?
C18 C27 1.426(5) . ?
C19 C20 1.423(5) . ?
C19 P2 1.827(4) . ?
C20 C21 1.364(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.419(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.413(5) . ?
C22 C27 1.430(4) . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.424(5) . ?
C24 C28 1.485(5) . ?
C25 C26 1.361(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.412(5) . ?
C26 H26 0.9500 . ?
C28 C33 1.385(5) . ?
C28 C29 1.397(5) . ?
C29 C30 1.377(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 O2 1.364(4) . ?
C31 C32 1.372(5) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 O2 1.430(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.379(6) . ?
C35 C36 1.390(6) . ?
C35 P1 1.839(4) . ?
C36 C37 1.390(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.365(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.380(5) . ?
C41 C46 1.399(6) . ?
C41 P1 1.831(4) . ?
C42 C43 1.393(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.355(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.389(5) . ?
C47 C48 1.393(6) . ?
C47 P2 1.829(4) . ?
C48 C49 1.375(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.380(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(7) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.387(6) . ?
C53 C58 1.392(5) . ?
C53 P2 1.830(4) . ?
C54 C55 1.384(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.371(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.378(5) . ?
C59 C68 1.429(5) . ?
C59 P3 1.822(4) . ?
C60 C61 1.437(5) . ?
C60 C76 1.508(4) . ?
C61 C62 1.413(5) . ?
C61 C66 1.418(4) . ?
C62 C63 1.366(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.418(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.373(6) . ?
C64 C69 1.490(5) . ?
C65 C66 1.408(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.410(6) . ?
C67 C68 1.365(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.388(6) . ?
C69 C74 1.405(5) . ?
C70 C71 1.388(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.383(6) . ?
C71 H71 0.9500 . ?
C72 O3 1.362(5) . ?
C72 C73 1.372(7) . ?
C73 C74 1.380(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 O3 1.415(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.385(5) . ?
C76 C85 1.425(5) . ?
C77 C78 1.422(4) . ?
C77 P4 1.831(4) . ?
C78 C79 1.366(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.418(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.414(5) . ?
C80 C85 1.423(4) . ?
C81 C82 1.385(5) . ?
C81 H81 0.9500 . ?
C82 C83 1.419(5) . ?
C82 C86 1.473(5) . ?
C83 C84 1.356(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.419(5) . ?
C84 H84 0.9500 . ?
C86 C91 1.384(5) . ?
C86 C87 1.408(5) . ?
C87 C88 1.371(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.392(6) . ?
C88 H88 0.9500 . ?
C89 O4 1.364(5) . ?
C89 C90 1.386(6) . ?
C90 C91 1.385(6) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 O4 1.421(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C98 1.386(6) . ?
C93 C94 1.404(5) . ?
C93 P3 1.833(4) . ?
C94 C95 1.378(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.381(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.381(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.395(6) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C104 1.389(6) . ?
C99 C100 1.403(6) . ?
C99 P3 1.841(4) . ?
C100 C101 1.379(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.387(8) . ?
C101 H101 0.9500 . ?
C102 C103 1.371(8) . ?
C102 H102 0.9500 . ?
C103 C104 1.392(6) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 C110 1.392(5) . ?
C105 C106 1.393(6) . ?
C105 P4 1.843(4) . ?
C106 C107 1.386(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.375(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.364(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.392(7) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C112 1.388(6) . ?
C111 C116 1.395(6) . ?
C111 P4 1.832(4) . ?
C112 C113 1.415(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.359(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.390(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.374(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 119.0(3) . . ?
C2 C1 P1 119.9(3) . . ?
C10 C1 P1 121.0(3) . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 C18 121.0(3) . . ?
C3 C2 C18 119.1(3) . . ?
C4 C3 C8 117.6(3) . . ?
C4 C3 C2 122.6(3) . . ?
C8 C3 C2 119.8(3) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 117.3(4) . . ?
C7 C6 C11 120.8(3) . . ?
C5 C6 C11 121.9(3) . . ?
C6 C7 C8 122.8(3) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 C3 119.2(3) . . ?
C9 C8 C3 119.0(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C1 121.9(3) . . ?
C9 C10 H10 119.0 . . ?
C1 C10 H10 119.0 . . ?
C12 C11 C16 116.6(4) . . ?
C12 C11 C6 123.0(3) . . ?
C16 C11 C6 120.3(3) . . ?
C13 C12 C11 122.8(4) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
O1 C14 C15 116.6(3) . . ?
O1 C14 C13 124.6(3) . . ?
C15 C14 C13 118.8(4) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C27 120.9(3) . . ?
C19 C18 C2 120.6(3) . . ?
C27 C18 C2 118.4(3) . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 P2 119.7(3) . . ?
C20 C19 P2 121.2(3) . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 C27 119.3(3) . . ?
C21 C22 C27 119.1(3) . . ?
C24 C23 C22 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 117.5(3) . . ?
C23 C24 C28 121.0(3) . . ?
C25 C24 C28 121.5(3) . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 121.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C18 123.7(3) . . ?
C26 C27 C22 117.5(3) . . ?
C18 C27 C22 118.8(3) . . ?
C33 C28 C29 117.3(3) . . ?
C33 C28 C24 122.2(3) . . ?
C29 C28 C24 120.5(3) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
O2 C31 C32 125.1(3) . . ?
O2 C31 C30 115.3(3) . . ?
C32 C31 C30 119.6(3) . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 122.0(3) . . ?
C28 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 119.0(4) . . ?
C40 C35 P1 124.2(3) . . ?
C36 C35 P1 116.6(3) . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.4(5) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C46 118.4(4) . . ?
C42 C41 P1 124.9(3) . . ?
C46 C41 P1 116.7(3) . . ?
C41 C42 C43 120.0(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C41 121.1(4) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C52 C47 C48 118.1(4) . . ?
C52 C47 P2 123.6(3) . . ?
C48 C47 P2 117.8(3) . . ?
C49 C48 C47 121.5(4) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 120.1(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 120.7(4) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C47 C52 C51 120.2(5) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C58 117.2(4) . . ?
C54 C53 P2 117.0(3) . . ?
C58 C53 P2 125.8(3) . . ?
C55 C54 C53 121.8(5) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C56 C55 C54 120.1(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 119.1(5) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C58 120.9(4) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 121.0(4) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C60 C59 C68 119.2(3) . . ?
C60 C59 P3 119.4(2) . . ?
C68 C59 P3 121.4(3) . . ?
C59 C60 C61 120.4(3) . . ?
C59 C60 C76 121.9(3) . . ?
C61 C60 C76 117.7(3) . . ?
C62 C61 C66 118.3(3) . . ?
C62 C61 C60 122.8(3) . . ?
C66 C61 C60 119.0(3) . . ?
C63 C62 C61 121.0(3) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 121.4(4) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C65 C64 C63 117.9(4) . . ?
C65 C64 C69 121.4(3) . . ?
C63 C64 C69 120.7(4) . . ?
C64 C65 C66 122.3(3) . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C65 C66 C67 121.4(3) . . ?
C65 C66 C61 119.1(4) . . ?
C67 C66 C61 119.5(3) . . ?
C68 C67 C66 120.6(3) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C59 121.2(4) . . ?
C67 C68 H68 119.4 . . ?
C59 C68 H68 119.4 . . ?
C70 C69 C74 116.9(4) . . ?
C70 C69 C64 123.4(3) . . ?
C74 C69 C64 119.7(4) . . ?
C69 C70 C71 122.4(4) . . ?
C69 C70 H70 118.8 . . ?
C71 C70 H70 118.8 . . ?
C72 C71 C70 119.4(5) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
O3 C72 C73 115.5(4) . . ?
O3 C72 C71 125.4(5) . . ?
C73 C72 C71 119.1(4) . . ?
C72 C73 C74 121.7(4) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C73 C74 C69 120.4(4) . . ?
C73 C74 H74 119.8 . . ?
C69 C74 H74 119.8 . . ?
O3 C75 H75A 109.5 . . ?
O3 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O3 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C85 120.5(3) . . ?
C77 C76 C60 120.4(3) . . ?
C85 C76 C60 119.0(3) . . ?
C76 C77 C78 118.9(3) . . ?
C76 C77 P4 119.8(2) . . ?
C78 C77 P4 121.3(3) . . ?
C79 C78 C77 121.8(3) . . ?
C79 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
C78 C79 C80 120.4(3) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C81 C80 C79 121.2(3) . . ?
C81 C80 C85 120.0(3) . . ?
C79 C80 C85 118.8(3) . . ?
C82 C81 C80 122.1(3) . . ?
C82 C81 H81 119.0 . . ?
C80 C81 H81 119.0 . . ?
C81 C82 C83 116.9(3) . . ?
C81 C82 C86 121.9(3) . . ?
C83 C82 C86 121.2(3) . . ?
C84 C83 C82 122.5(3) . . ?
C84 C83 H83 118.8 . . ?
C82 C83 H83 118.8 . . ?
C83 C84 C85 121.6(3) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 H84 119.2 . . ?
C84 C85 C80 117.0(3) . . ?
C84 C85 C76 123.4(3) . . ?
C80 C85 C76 119.6(3) . . ?
C91 C86 C87 116.7(4) . . ?
C91 C86 C82 121.8(3) . . ?
C87 C86 C82 121.5(4) . . ?
C88 C87 C86 121.5(4) . . ?
C88 C87 H87 119.2 . . ?
C86 C87 H87 119.2 . . ?
C87 C88 C89 120.6(4) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
O4 C89 C90 124.5(4) . . ?
O4 C89 C88 116.4(4) . . ?
C90 C89 C88 119.1(4) . . ?
C91 C90 C89 119.7(4) . . ?
C91 C90 H90 120.2 . . ?
C89 C90 H90 120.2 . . ?
C86 C91 C90 122.5(4) . . ?
C86 C91 H91 118.8 . . ?
C90 C91 H91 118.8 . . ?
O4 C92 H92A 109.5 . . ?
O4 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O4 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C98 C93 C94 118.1(4) . . ?
C98 C93 P3 122.8(3) . . ?
C94 C93 P3 118.7(3) . . ?
C95 C94 C93 120.8(4) . . ?
C95 C94 H94 119.6 . . ?
C93 C94 H94 119.6 . . ?
C94 C95 C96 120.6(4) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 H95 119.7 . . ?
C95 C96 C97 119.5(4) . . ?
C95 C96 H96 120.2 . . ?
C97 C96 H96 120.2 . . ?
C96 C97 C98 120.1(4) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 H97 119.9 . . ?
C93 C98 C97 120.9(4) . . ?
C93 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C104 C99 C100 118.0(4) . . ?
C104 C99 P3 125.4(3) . . ?
C100 C99 P3 116.5(3) . . ?
C101 C100 C99 121.3(4) . . ?
C101 C100 H100 119.3 . . ?
C99 C100 H100 119.3 . . ?
C100 C101 C102 119.5(5) . . ?
C100 C101 H101 120.2 . . ?
C102 C101 H101 120.2 . . ?
C103 C102 C101 120.1(5) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C102 C103 C104 120.5(5) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 H103 119.7 . . ?
C99 C104 C103 120.4(4) . . ?
C99 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C110 C105 C106 117.8(4) . . ?
C110 C105 P4 117.3(3) . . ?
C106 C105 P4 124.5(3) . . ?
C107 C106 C105 120.7(4) . . ?
C107 C106 H106 119.6 . . ?
C105 C106 H106 119.6 . . ?
C108 C107 C106 120.5(5) . . ?
C108 C107 H107 119.8 . . ?
C106 C107 H107 119.8 . . ?
C109 C108 C107 119.8(5) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C108 C109 C110 120.3(4) . . ?
C108 C109 H109 119.9 . . ?
C110 C109 H109 119.9 . . ?
C109 C110 C105 121.0(4) . . ?
C109 C110 H110 119.5 . . ?
C105 C110 H110 119.5 . . ?
C112 C111 C116 118.7(4) . . ?
C112 C111 P4 124.1(3) . . ?
C116 C111 P4 117.1(3) . . ?
C111 C112 C113 119.2(5) . . ?
C111 C112 H112 120.4 . . ?
C113 C112 H112 120.4 . . ?
C114 C113 C112 120.9(4) . . ?
C114 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C113 C114 C115 119.9(4) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C116 C115 C114 119.8(5) . . ?
C116 C115 H115 120.1 . . ?
C114 C115 H115 120.1 . . ?
C115 C116 C111 121.4(4) . . ?
C115 C116 H116 119.3 . . ?
C111 C116 H116 119.3 . . ?
C14 O1 C17 117.4(3) . . ?
C31 O2 C34 116.9(3) . . ?
C72 O3 C75 116.9(4) . . ?
C89 O4 C92 117.3(3) . . ?
C1 P1 C41 100.66(17) . . ?
C1 P1 C35 102.70(18) . . ?
C41 P1 C35 102.79(17) . . ?
C19 P2 C47 101.83(17) . . ?
C19 P2 C53 103.92(16) . . ?
C47 P2 C53 103.76(17) . . ?
C59 P3 C93 101.87(17) . . ?
C59 P3 C99 103.55(17) . . ?
C93 P3 C99 103.35(17) . . ?
C77 P4 C111 100.85(16) . . ?
C77 P4 C105 102.02(18) . . ?
C111 P4 C105 104.00(17) . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_y1_a
_database_code_depnum_ccdc_archive 'CCDC 2225468'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-09-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H22 P, F6 P'
_chemical_formula_sum            'C32 H22 F6 P2'
_chemical_formula_weight         582.43
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8054(4)
_cell_length_b                   11.5114(4)
_cell_length_c                   19.2346(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.3870(10)
_cell_angle_gamma                90
_cell_volume                     2609.35(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6305
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1329 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.9383.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.973
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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                4502
_reflns_number_total             5982
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.181
_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)+(0.1180P)²+4.5118P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2335
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F1-F5 \\sim F1-F3 \\sim F1-F6 \\sim F1-F2 \\sim F5-F3 \\sim F5-F6 \\sim F5-F4
\\sim F3-F4 \\sim F3-F2 \\sim F6-F4
 \\sim F6-F2 \\sim F4-F2
 with sigma of 0.02
 P2-F1 \\sim P2-F5 \\sim P2-F3 \\sim P2-F6 \\sim P2-F4 \\sim P2-F2
 with sigma of 0.02
 C31-H30 \\sim C29-H30
 with sigma of 0.04
 C30-C31 \\sim C30-C29 \\sim C30-H30
 with sigma of 0.02
 C29-C30 \\sim C30-C31
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C8(H8), C14(H14), C2(H2), C3(H3), C7(H7), C22(H22),
 C16(H16), C6(H6), C5(H5), C18(H18), C17(H17), C26(H26), C23(H23), C24(H24),
 C28(H28), C25(H25), C32(H32), C31(H31), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.63460(7) 0.38477(7) 0.70985(4) 0.0277(2) Uani 1 1 d . . . . .
P2 P 0.24730(8) 0.75415(10) 0.57356(5) 0.0412(3) Uani 1 1 d D . . . .
C11 C 0.8353(3) 0.4280(3) 0.66741(15) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.7536(3) 0.5063(3) 0.62718(15) 0.0252(6) Uani 1 1 d . . . . .
F2 F 0.1786(3) 0.8626(3) 0.54373(19) 0.0915(11) Uani 1 1 d D . . . .
C9 C 0.7737(3) 0.6106(3) 0.58918(15) 0.0261(6) Uani 1 1 d . . . . .
F3 F 0.1418(3) 0.7041(3) 0.6075(2) 0.1107(15) Uani 1 1 d D . . . .
C12 C 0.7840(3) 0.3653(3) 0.71889(16) 0.0279(7) Uani 1 1 d . . . . .
C20 C 0.9520(3) 0.4051(3) 0.65705(15) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.6406(3) 0.4771(3) 0.63604(16) 0.0283(7) Uani 1 1 d . . . . .
C15 C 1.0141(3) 0.3380(3) 0.70899(16) 0.0287(7) Uani 1 1 d . . . . .
C13 C 0.8443(3) 0.2949(3) 0.76777(17) 0.0329(7) Uani 1 1 d . . . . .
H13 H 0.8068 0.2553 0.8017 0.040 Uiso 1 1 calc R . . . .
C19 C 1.0083(3) 0.4389(3) 0.59724(17) 0.0312(7) Uani 1 1 d . . . . .
H19 H 0.9677 0.4766 0.5610 0.037 Uiso 1 1 calc R . . . .
C8 C 0.8785(3) 0.6708(3) 0.59232(16) 0.0297(7) Uani 1 1 d . . . . .
H8 H 0.9409 0.6384 0.6169 0.036 Uiso 1 1 calc R . . . .
C14 C 0.9590(3) 0.2859(3) 0.76443(17) 0.0331(7) Uani 1 1 d . . . . .
H14 H 1.0013 0.2452 0.7988 0.040 Uiso 1 1 calc R . . . .
C2 C 0.5477(3) 0.5304(3) 0.60053(18) 0.0334(7) Uani 1 1 d . . . . .
H2 H 0.4741 0.5057 0.6070 0.040 Uiso 1 1 calc R . . . .
C3 C 0.5678(3) 0.6196(3) 0.55609(18) 0.0342(7) Uani 1 1 d . . . . .
H3 H 0.5083 0.6509 0.5283 0.041 Uiso 1 1 calc R . . . .
C4 C 0.6784(3) 0.6646(3) 0.55220(16) 0.0297(7) Uani 1 1 d . . . . .
C7 C 0.8898(3) 0.7759(3) 0.55979(19) 0.0371(8) Uani 1 1 d . . . . .
H7 H 0.9588 0.8150 0.5639 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6608(3) 0.5152(3) 0.82814(18) 0.0374(8) Uani 1 1 d . . . . .
H22 H 0.7380 0.5045 0.8235 0.045 Uiso 1 1 calc R . . . .
C21 C 0.5821(3) 0.4634(3) 0.78104(18) 0.0323(7) Uani 1 1 d . . . . .
C16 C 1.1321(3) 0.3194(3) 0.70242(18) 0.0354(8) Uani 1 1 d . . . . .
H16 H 1.1740 0.2795 0.7372 0.042 Uiso 1 1 calc R . . . .
C6 C 0.7977(3) 0.8248(3) 0.52020(19) 0.0402(8) Uani 1 1 d . . . . .
H6 H 0.8069 0.8943 0.4965 0.048 Uiso 1 1 calc R . . . .
C5 C 0.6952(3) 0.7703(3) 0.51661(19) 0.0379(8) Uani 1 1 d . . . . .
H5 H 0.6349 0.8033 0.4902 0.046 Uiso 1 1 calc R . . . .
C18 C 1.1211(3) 0.4169(3) 0.59196(18) 0.0359(8) Uani 1 1 d . . . . .
H18 H 1.1565 0.4402 0.5523 0.043 Uiso 1 1 calc R . . . .
C17 C 1.1845(3) 0.3592(3) 0.6459(2) 0.0381(8) Uani 1 1 d . . . . .
H17 H 1.2621 0.3484 0.6429 0.046 Uiso 1 1 calc R . . . .
C26 C 0.4667(3) 0.4795(3) 0.7885(2) 0.0425(9) Uani 1 1 d . . . . .
H26 H 0.4135 0.4461 0.7570 0.051 Uiso 1 1 calc R . . . .
C27 C 0.5574(3) 0.2538(3) 0.6913(2) 0.0379(8) Uani 1 1 d . . . . .
C23 C 0.6236(4) 0.5828(4) 0.8818(2) 0.0478(10) Uani 1 1 d . . . . .
H23 H 0.6761 0.6184 0.9128 0.057 Uiso 1 1 calc R . . . .
C24 C 0.5099(4) 0.5977(4) 0.8896(2) 0.0506(11) Uani 1 1 d . . . . .
H24 H 0.4855 0.6427 0.9259 0.061 Uiso 1 1 calc R . . . .
C28 C 0.4820(3) 0.2080(4) 0.7374(2) 0.0470(10) Uani 1 1 d . . . . .
H28 H 0.4697 0.2454 0.7791 0.056 Uiso 1 1 calc R . . . .
F5 F 0.3153(3) 0.6519(4) 0.6065(3) 0.156(3) Uani 1 1 d D . . . .
F4 F 0.2671(5) 0.8298(4) 0.64107(19) 0.157(2) Uani 1 1 d D . . . .
C25 C 0.4317(4) 0.5459(4) 0.8435(2) 0.0522(11) Uani 1 1 d . . . . .
H25 H 0.3546 0.5556 0.8493 0.063 Uiso 1 1 calc R . . . .
C32 C 0.5770(4) 0.1984(4) 0.6296(2) 0.0502(10) Uani 1 1 d . . . . .
H32 H 0.6270 0.2289 0.5988 0.060 Uiso 1 1 calc R . . . .
F6 F 0.3542(4) 0.8087(4) 0.5436(4) 0.177(3) Uani 1 1 d D . . . .
C31 C 0.5186(5) 0.0939(4) 0.6151(3) 0.0710(17) Uani 1 1 d D . . . .
H31 H 0.5310 0.0542 0.5741 0.085 Uiso 1 1 calc R . . . .
C29 C 0.4257(4) 0.1048(4) 0.7194(3) 0.0687(16) Uani 1 1 d D . . . .
H29 H 0.3743 0.0733 0.7490 0.082 Uiso 1 1 calc R . . . .
C30 C 0.4454(5) 0.0504(4) 0.6589(3) 0.079(2) Uani 1 1 d D . . . .
H30 H 0.4075 -0.0185 0.6476 0.095 Uiso 1 1 calc DR . . . .
F1 F 0.2212(7) 0.6882(5) 0.5078(2) 0.231(4) Uani 1 1 d 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
P1 C12 1.776(3) . ?
P1 C1 1.778(3) . ?
P1 C21 1.783(3) . ?
P1 C27 1.787(4) . ?
P2 F2 1.578(3) . ?
P2 F3 1.550(3) . ?
P2 F5 1.539(3) . ?
P2 F4 1.569(4) . ?
P2 F6 1.551(4) . ?
P2 F1 1.492(4) . ?
C11 C10 1.501(4) . ?
C11 C12 1.393(4) . ?
C11 C20 1.428(4) . ?
C10 C9 1.433(4) . ?
C10 C1 1.396(4) . ?
C9 C8 1.416(5) . ?
C9 C4 1.436(4) . ?
C12 C13 1.403(4) . ?
C20 C15 1.430(4) . ?
C20 C19 1.416(4) . ?
C1 C2 1.399(5) . ?
C15 C14 1.415(5) . ?
C15 C16 1.422(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.364(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.365(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.372(5) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.366(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.410(5) . ?
C4 C5 1.417(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.408(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.393(5) . ?
C22 C23 1.385(5) . ?
C21 C26 1.390(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.361(5) . ?
C5 H5 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.409(5) . ?
C17 H17 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.388(6) . ?
C27 C28 1.397(6) . ?
C27 C32 1.378(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(6) . ?
C25 H25 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.405(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.339(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.354(7) . ?
C30 H30 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
C12 P1 C1 93.84(15) . . ?
C12 P1 C21 112.15(16) . . ?
C12 P1 C27 113.89(17) . . ?
C1 P1 C21 109.98(15) . . ?
C1 P1 C27 112.89(16) . . ?
C21 P1 C27 112.68(18) . . ?
F3 P2 F2 92.22(19) . . ?
F3 P2 F4 86.7(3) . . ?
F3 P2 F6 176.5(3) . . ?
F5 P2 F2 176.9(3) . . ?
F5 P2 F3 87.4(2) . . ?
F5 P2 F4 92.0(3) . . ?
F5 P2 F6 92.7(2) . . ?
F4 P2 F2 84.8(2) . . ?
F6 P2 F2 87.5(2) . . ?
F6 P2 F4 89.9(3) . . ?
F1 P2 F2 91.1(3) . . ?
F1 P2 F3 92.1(3) . . ?
F1 P2 F5 92.1(3) . . ?
F1 P2 F4 175.7(4) . . ?
F1 P2 F6 91.4(4) . . ?
C12 C11 C10 112.6(3) . . ?
C12 C11 C20 117.9(3) . . ?
C20 C11 C10 129.4(3) . . ?
C9 C10 C11 130.2(3) . . ?
C1 C10 C11 112.5(3) . . ?
C1 C10 C9 116.8(3) . . ?
C10 C9 C4 117.8(3) . . ?
C8 C9 C10 124.0(3) . . ?
C8 C9 C4 117.8(3) . . ?
C11 C12 P1 109.7(2) . . ?
C11 C12 C13 123.4(3) . . ?
C13 C12 P1 126.9(3) . . ?
C11 C20 C15 117.5(3) . . ?
C19 C20 C11 124.4(3) . . ?
C19 C20 C15 118.0(3) . . ?
C10 C1 P1 109.0(2) . . ?
C10 C1 C2 124.2(3) . . ?
C2 C1 P1 125.8(3) . . ?
C14 C15 C20 121.1(3) . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 C20 118.9(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 H13 120.7 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.5 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C9 121.0(3) . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 C9 118.9(3) . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.5(4) . . ?
C6 C7 H7 119.8 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(4) . . ?
C22 C21 P1 117.9(3) . . ?
C26 C21 P1 122.3(3) . . ?
C26 C21 C22 119.7(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.3(4) . . ?
C25 C26 H26 120.3 . . ?
C28 C27 P1 121.9(3) . . ?
C32 C27 P1 117.0(3) . . ?
C32 C27 C28 121.1(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
C27 C32 H32 121.2 . . ?
C27 C32 C31 117.5(5) . . ?
C31 C32 H32 121.2 . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.5(5) . . ?
C30 C31 H31 119.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 121.2(5) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_20220223YBP001_0m
_database_code_depnum_ccdc_archive 'CCDC 2225472'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H40 P2'
_chemical_formula_sum            'C56 H40 P2'
_chemical_formula_weight         774.82

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1589(6)
_cell_length_b                   13.3454(11)
_cell_length_c                   20.1127(15)
_cell_angle_alpha                105.202(3)
_cell_angle_beta                 99.249(3)
_cell_angle_gamma                92.305(4)
_cell_volume                     2078.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9477
_cell_measurement_theta_min      8.082
_cell_measurement_theta_max      107.762

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17502
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.066
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             7146
_reflns_number_gt                5790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1111P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7146
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4920(2) 0.53365(16) 0.16790(11) 0.0252(5) Uani 1 1 d . . . . .
C2 C 0.6340(2) 0.58298(15) 0.21516(10) 0.0231(4) Uani 1 1 d . . . . .
C3 C 0.7445(2) 0.65228(15) 0.19654(10) 0.0228(4) Uani 1 1 d . . . . .
C4 C 0.8965(2) 0.69945(16) 0.24091(11) 0.0259(5) Uani 1 1 d . . . . .
H4 H 0.9267 0.6848 0.2848 0.031 Uiso 1 1 calc R U . . .
C5 C 0.9997(3) 0.76531(16) 0.22159(11) 0.0273(5) Uani 1 1 d . . . . .
H5 H 1.1016 0.7948 0.2519 0.033 Uiso 1 1 calc R U . . .
C6 C 0.9575(3) 0.79057(16) 0.15700(11) 0.0269(5) Uani 1 1 d . . . . .
C7 C 0.8110(3) 0.74674(16) 0.11385(11) 0.0273(5) Uani 1 1 d . . . . .
H7 H 0.7810 0.7643 0.0709 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7030(2) 0.67599(16) 0.13135(11) 0.0240(4) Uani 1 1 d . . . . .
C9 C 0.5567(2) 0.62532(17) 0.08489(11) 0.0282(5) Uani 1 1 d . . . . .
H39 H 0.5280 0.6402 0.0410 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4560(3) 0.55530(17) 0.10202(11) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.3604 0.5206 0.0693 0.033 Uiso 1 1 calc R U . . .
C11 C 1.0705(3) 0.86178(17) 0.13625(11) 0.0311(5) Uani 1 1 d . . . . .
C12 C 1.2405(3) 0.84731(19) 0.13971(12) 0.0385(6) Uani 1 1 d . . . . .
H12 H 1.2854 0.7928 0.1573 0.046 Uiso 1 1 calc R U . . .
C13 C 1.3435(3) 0.9127(2) 0.11741(14) 0.0557(8) Uani 1 1 d . . . . .
H13 H 1.4585 0.9021 0.1195 0.067 Uiso 1 1 calc R U . . .
C14 C 1.2811(4) 0.9919(3) 0.09261(15) 0.0646(9) Uani 1 1 d . . . . .
H14 H 1.3528 1.0360 0.0776 0.078 Uiso 1 1 calc R U . . .
C15 C 1.1132(4) 1.0082(2) 0.08917(14) 0.0567(8) Uani 1 1 d . . . . .
H15 H 1.0702 1.0636 0.0722 0.068 Uiso 1 1 calc R U . . .
C16 C 1.0093(3) 0.94338(18) 0.11066(12) 0.0411(6) Uani 1 1 d . . . . .
H16 H 0.8944 0.9544 0.1080 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1768(2) 0.40914(16) 0.12463(11) 0.0261(5) Uani 1 1 d . . . . .
C18 C 0.1275(3) 0.30601(17) 0.08682(11) 0.0293(5) Uani 1 1 d . . . . .
H18 H 0.1959 0.2527 0.0944 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0182(3) 0.28001(18) 0.03883(12) 0.0363(5) Uani 1 1 d . . . . .
H19 H -0.0507 0.2091 0.0143 0.044 Uiso 1 1 calc R U . . .
C20 C -0.1177(3) 0.3568(2) 0.02623(12) 0.0379(6) Uani 1 1 d . . . . .
H20 H -0.2171 0.3390 -0.0077 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0720(3) 0.45985(19) 0.06326(12) 0.0353(5) Uani 1 1 d . . . . .
H21 H -0.1404 0.5128 0.0550 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0735(3) 0.48555(18) 0.11237(11) 0.0320(5) Uani 1 1 d . . . . .
H22 H 0.1034 0.5563 0.1381 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4702(3) 0.33043(17) 0.18426(12) 0.0315(5) Uani 1 1 d . . . . .
C24 C 0.4910(3) 0.28080(19) 0.23766(14) 0.0407(6) Uani 1 1 d . . . . .
H24 H 0.4407 0.3054 0.2777 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5848(3) 0.1956(2) 0.23252(16) 0.0520(7) Uani 1 1 d . . . . .
H25 H 0.5996 0.1629 0.2695 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6565(3) 0.1579(2) 0.17454(16) 0.0509(7) Uani 1 1 d . . . . .
H26 H 0.7211 0.0997 0.1716 0.061 Uiso 1 1 calc R U . . .
C27 C 0.6341(3) 0.2051(2) 0.12061(15) 0.0471(7) Uani 1 1 d . . . . .
H27 H 0.6813 0.1784 0.0800 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5430(3) 0.29113(19) 0.12563(13) 0.0391(6) Uani 1 1 d . . . . .
H28 H 0.5298 0.3238 0.0887 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6684(2) 0.56342(15) 0.28602(10) 0.0234(4) Uani 1 1 d . . . . .
C30 C 0.7801(2) 0.48877(16) 0.29906(10) 0.0243(4) Uani 1 1 d . . . . .
C31 C 0.8706(2) 0.43438(16) 0.24816(11) 0.0272(5) Uani 1 1 d . . . . .
H31 H 0.8590 0.4491 0.2040 0.033 Uiso 1 1 calc R U . . .
C32 C 0.9735(3) 0.36183(17) 0.26132(11) 0.0291(5) Uani 1 1 d . . . . .
H32 H 1.0324 0.3269 0.2262 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9951(2) 0.33690(17) 0.32623(11) 0.0283(5) Uani 1 1 d . . . . .
C34 C 0.9096(3) 0.38887(17) 0.37619(11) 0.0314(5) Uani 1 1 d . . . . .
H34 H 0.9235 0.3732 0.4201 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8014(3) 0.46496(16) 0.36461(11) 0.0274(5) Uani 1 1 d . . . . .
C36 C 0.7112(3) 0.51783(17) 0.41562(11) 0.0325(5) Uani 1 1 d . . . . .
H36 H 0.7216 0.5015 0.4593 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6092(3) 0.59195(17) 0.40313(11) 0.0308(5) Uani 1 1 d . . . . .
H37 H 0.5514 0.6271 0.4386 0.037 Uiso 1 1 calc R U . . .
C38 C 0.5877(2) 0.61753(16) 0.33854(11) 0.0258(5) Uani 1 1 d . . . . .
C39 C 1.1077(3) 0.25578(18) 0.33800(12) 0.0308(5) Uani 1 1 d . . . . .
C40 C 1.1994(3) 0.2634(2) 0.40342(14) 0.0526(7) Uani 1 1 d . . . . .
H40 H 1.1891 0.3209 0.4416 0.063 Uiso 1 1 calc R U . . .
C41 C 1.3056(4) 0.1893(2) 0.41428(15) 0.0636(9) Uani 1 1 d . . . . .
H41 H 1.3674 0.1959 0.4597 0.076 Uiso 1 1 calc R U . . .
C42 C 1.3224(3) 0.1057(2) 0.35937(15) 0.0526(7) Uani 1 1 d . . . . .
H42 H 1.3970 0.0552 0.3667 0.063 Uiso 1 1 calc R U . . .
C43 C 1.2320(3) 0.09547(19) 0.29460(14) 0.0407(6) Uani 1 1 d . . . . .
H43 H 1.2428 0.0375 0.2568 0.049 Uiso 1 1 calc R U . . .
C44 C 1.1241(3) 0.16946(18) 0.28373(12) 0.0347(5) Uani 1 1 d . . . . .
H44 H 1.0603 0.1611 0.2385 0.042 Uiso 1 1 calc R U . . .
C45 C 0.6221(3) 0.82668(17) 0.33819(12) 0.0315(5) Uani 1 1 d . . . . .
C46 C 0.7630(3) 0.84131(18) 0.39037(12) 0.0352(5) Uani 1 1 d . . . . .
H46 H 0.7722 0.7982 0.4214 0.042 Uiso 1 1 calc R U . . .
C47 C 0.8895(3) 0.91764(19) 0.39756(14) 0.0438(6) Uani 1 1 d . . . . .
H47 H 0.9842 0.9268 0.4335 0.053 Uiso 1 1 calc R U . . .
C48 C 0.8785(4) 0.98067(19) 0.35261(16) 0.0503(7) Uani 1 1 d . . . . .
H48 H 0.9658 1.0327 0.3574 0.060 Uiso 1 1 calc R U . . .
C49 C 0.7416(4) 0.9676(2) 0.30138(15) 0.0517(7) Uani 1 1 d . . . . .
H49 H 0.7340 1.0110 0.2706 0.062 Uiso 1 1 calc R U . . .
C50 C 0.6136(3) 0.8919(2) 0.29368(13) 0.0426(6) Uani 1 1 d . . . . .
H50 H 0.5190 0.8841 0.2578 0.051 Uiso 1 1 calc R U . . .
C51 C 0.3505(3) 0.75145(17) 0.39352(11) 0.0306(5) Uani 1 1 d . . . . .
C52 C 0.3777(3) 0.84539(18) 0.44590(12) 0.0341(5) Uani 1 1 d . . . . .
H52 H 0.4598 0.8971 0.4446 0.041 Uiso 1 1 calc R U . . .
C53 C 0.2872(3) 0.8643(2) 0.49961(13) 0.0417(6) Uani 1 1 d . . . . .
H53 H 0.3077 0.9286 0.5351 0.050 Uiso 1 1 calc R U . . .
C54 C 0.1673(3) 0.7904(2) 0.50184(13) 0.0449(6) Uani 1 1 d . . . . .
H54 H 0.1065 0.8031 0.5393 0.054 Uiso 1 1 calc R U . . .
C55 C 0.1351(3) 0.6975(2) 0.44957(13) 0.0437(6) Uani 1 1 d . . . . .
H55 H 0.0513 0.6469 0.4509 0.052 Uiso 1 1 calc R U . . .
C56 C 0.2245(3) 0.67825(19) 0.39547(13) 0.0393(6) Uani 1 1 d . . . . .
H56 H 0.2005 0.6148 0.3593 0.047 Uiso 1 1 calc R U . . .
P1 P 0.35473(7) 0.44702(4) 0.19711(3) 0.02724(18) Uani 1 1 d . . . . .
P2 P 0.45819(7) 0.71930(4) 0.31851(3) 0.02894(18) 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 1.391(3) . ?
C1 C10 1.417(3) . ?
C1 P1 1.844(2) . ?
C2 C3 1.425(3) . ?
C2 C29 1.500(3) . ?
C3 C8 1.420(3) . ?
C3 C4 1.420(3) . ?
C4 C5 1.363(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(3) . ?
C6 C11 1.479(3) . ?
C7 C8 1.414(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.414(3) . ?
C9 C10 1.366(3) . ?
C9 H39 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.398(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.365(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C22 1.395(3) . ?
C17 P1 1.833(2) . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.394(3) . ?
C23 C24 1.394(3) . ?
C23 P1 1.833(2) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C38 1.390(3) . ?
C29 C30 1.423(3) . ?
C30 C31 1.420(3) . ?
C30 C35 1.421(3) . ?
C31 C32 1.356(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.416(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(3) . ?
C33 C39 1.489(3) . ?
C34 C35 1.412(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.413(3) . ?
C36 C37 1.365(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.414(3) . ?
C37 H37 0.9500 . ?
C38 P2 1.841(2) . ?
C39 C40 1.382(3) . ?
C39 C44 1.392(3) . ?
C40 C41 1.377(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.360(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.396(3) . ?
C45 C50 1.399(3) . ?
C45 P2 1.837(2) . ?
C46 C47 1.383(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.364(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.393(3) . ?
C51 C56 1.402(3) . ?
C51 P2 1.830(2) . ?
C52 C53 1.381(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.381(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 119.39(19) . . ?
C2 C1 P1 117.09(15) . . ?
C10 C1 P1 123.46(16) . . ?
C1 C2 C3 120.15(18) . . ?
C1 C2 C29 119.38(18) . . ?
C3 C2 C29 120.47(17) . . ?
C8 C3 C4 117.97(18) . . ?
C8 C3 C2 119.54(18) . . ?
C4 C3 C2 122.49(18) . . ?
C5 C4 C3 121.12(19) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.14(19) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 118.61(19) . . ?
C7 C6 C11 120.55(19) . . ?
C5 C6 C11 120.83(19) . . ?
C6 C7 C8 121.80(19) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 121.96(19) . . ?
C9 C8 C3 118.69(18) . . ?
C7 C8 C3 119.32(19) . . ?
C10 C9 C8 121.12(19) . . ?
C10 C9 H39 119.4 . . ?
C8 C9 H39 119.4 . . ?
C9 C10 C1 120.96(19) . . ?
C9 C10 H10 119.5 . . ?
C1 C10 H10 119.5 . . ?
C16 C11 C12 118.3(2) . . ?
C16 C11 C6 120.8(2) . . ?
C12 C11 C6 120.9(2) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 121.1(2) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C18 C17 C22 117.93(19) . . ?
C18 C17 P1 123.27(16) . . ?
C22 C17 P1 118.30(16) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C28 C23 C24 118.5(2) . . ?
C28 C23 P1 123.85(17) . . ?
C24 C23 P1 117.64(18) . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C38 C29 C30 120.23(18) . . ?
C38 C29 C2 119.36(17) . . ?
C30 C29 C2 120.40(17) . . ?
C31 C30 C35 117.70(18) . . ?
C31 C30 C29 122.48(18) . . ?
C35 C30 C29 119.81(18) . . ?
C32 C31 C30 121.35(19) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 121.54(19) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 118.05(19) . . ?
C34 C33 C39 122.30(19) . . ?
C32 C33 C39 119.65(19) . . ?
C33 C34 C35 122.18(19) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 122.42(19) . . ?
C34 C35 C30 119.19(19) . . ?
C36 C35 C30 118.39(18) . . ?
C37 C36 C35 121.00(19) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 121.45(19) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C29 C38 C37 118.98(18) . . ?
C29 C38 P2 116.82(15) . . ?
C37 C38 P2 124.20(16) . . ?
C40 C39 C44 117.6(2) . . ?
C40 C39 C33 121.1(2) . . ?
C44 C39 C33 121.35(19) . . ?
C41 C40 C39 121.2(2) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.1(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.1(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 121.1(2) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
C46 C45 C50 117.6(2) . . ?
C46 C45 P2 124.23(17) . . ?
C50 C45 P2 117.83(18) . . ?
C47 C46 C45 121.0(2) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.9(2) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C45 120.7(2) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C52 C51 C56 118.2(2) . . ?
C52 C51 P2 124.75(18) . . ?
C56 C51 P2 116.96(17) . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.0(2) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.1(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 120.5(2) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C23 P1 C17 102.79(10) . . ?
C23 P1 C1 100.07(9) . . ?
C17 P1 C1 103.24(9) . . ?
C51 P2 C45 104.03(10) . . ?
C51 P2 C38 101.59(9) . . ?
C45 P2 C38 98.95(9) . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_y1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2225482'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-09-05
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H34 O2 P, B F4'
_chemical_formula_sum            'C46 H34 B F4 O2 P'
_chemical_formula_weight         736.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.5658(5)
_cell_length_b                   14.0383(7)
_cell_length_c                   12.2223(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.4410(10)
_cell_angle_gamma                90
_cell_volume                     1776.87(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5018
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1247 before and 0.0607 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             764
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16941
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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         0.912
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                5889
_reflns_number_total             8076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2284 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8076
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.051
_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)+(0.0552P)²+0.3829P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H),
 C00I(H00I), C00K(H00K), C00M(H00M), C00O(H00O), C00T(H00T), C00V(H00V),
 C00Y(H00Y), C010(H010), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016), C018(H018), C019(H019), C01A(H01D), C01B(H01E), C01C(H01F),
 C01D(H01G), C01E(H01H), C01H(H01L), C01I(H01M)
2.b Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01F(H01I,H01J,H01K)
;
_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
P001 P 0.43818(9) 0.46720(8) 0.26074(9) 0.0329(2) Uani 1 1 d . . . . .
F002 F -0.0142(3) 0.4631(3) 0.2859(3) 0.0634(8) Uani 1 1 d . . . . .
F003 F -0.0284(3) 0.4051(3) 0.1096(3) 0.0779(11) Uani 1 1 d . . . . .
F004 F -0.1991(3) 0.3969(3) 0.1484(3) 0.0777(11) Uani 1 1 d . . . . .
O005 O -0.0275(3) 0.3796(3) 0.8027(4) 0.0573(10) Uani 1 1 d . . . . .
O006 O 1.3217(3) 0.7969(3) 0.4408(4) 0.0587(10) Uani 1 1 d . . . . .
F007 F -0.1360(4) 0.5392(3) 0.1115(4) 0.0984(14) Uani 1 1 d . . . . .
C008 C 0.7373(4) 0.6408(3) 0.6415(4) 0.0373(10) Uani 1 1 d . . . . .
H008 H 0.6774 0.6279 0.6709 0.045 Uiso 1 1 calc R . . . .
C009 C 0.4099(3) 0.4624(3) 0.3927(4) 0.0326(8) Uani 1 1 d . . . . .
C00A C 0.5218(4) 0.4898(3) 0.4943(4) 0.0329(9) Uani 1 1 d . . . . .
C00B C 0.2999(4) 0.4289(3) 0.4015(4) 0.0359(10) Uani 1 1 d . . . . .
H00B H 0.2263 0.4113 0.3318 0.043 Uiso 1 1 calc R . . . .
C00C C 0.6187(4) 0.5344(3) 0.4605(4) 0.0319(9) Uani 1 1 d . . . . .
C00D C 0.3031(4) 0.4228(3) 0.5142(4) 0.0360(10) Uani 1 1 d . . . . .
H00D H 0.2280 0.4076 0.5203 0.043 Uiso 1 1 calc R . . . .
C00E C 0.6802(4) 0.5432(3) 0.2925(4) 0.0381(10) Uani 1 1 d . . . . .
H00E H 0.6624 0.5280 0.2125 0.046 Uiso 1 1 calc R . . . .
C00F C 0.5949(4) 0.5163(3) 0.3409(4) 0.0326(9) Uani 1 1 d . . . . .
C00G C 0.8366(4) 0.7018(3) 0.7033(4) 0.0415(11) Uani 1 1 d . . . . .
H00G H 0.8440 0.7302 0.7749 0.050 Uiso 1 1 calc R . . . .
C00H C 0.6537(4) 0.4605(3) 0.7190(4) 0.0359(9) Uani 1 1 d . . . . .
H00H H 0.7299 0.4741 0.7140 0.043 Uiso 1 1 calc R . . . .
C00I C 0.9279(4) 0.7222(4) 0.6608(4) 0.0412(11) Uani 1 1 d . . . . .
H00I H 0.9961 0.7628 0.7060 0.049 Uiso 1 1 calc R . . . .
C00J C 0.9195(4) 0.6843(3) 0.5547(4) 0.0362(10) Uani 1 1 d . . . . .
C00K C 1.0562(4) 0.8058(3) 0.5195(4) 0.0401(10) Uani 1 1 d . . . . .
H00K H 1.0131 0.8522 0.5415 0.048 Uiso 1 1 calc R . . . .
C00L C 0.7246(4) 0.5967(3) 0.5318(4) 0.0322(9) Uani 1 1 d . . . . .
C00M C 1.1552(4) 0.8319(3) 0.4919(5) 0.0427(11) Uani 1 1 d . . . . .
H00M H 1.1771 0.8958 0.4934 0.051 Uiso 1 1 calc R . . . .
C00N C 1.2220(4) 0.7632(3) 0.4621(5) 0.0430(11) Uani 1 1 d . . . . .
C00O C 0.6578(4) 0.4338(3) 0.8285(4) 0.0422(11) Uani 1 1 d . . . . .
H00O H 0.7373 0.4275 0.8967 0.051 Uiso 1 1 calc R . . . .
C00P C 0.3058(4) 0.4050(3) 0.7552(4) 0.0387(10) Uani 1 1 d . . . . .
C00Q C 0.5336(4) 0.4676(3) 0.6133(4) 0.0329(8) Uani 1 1 d . . . . .
C00R C 0.8132(4) 0.6227(3) 0.4846(4) 0.0321(9) Uani 1 1 d . . . . .
C00S C 0.0830(4) 0.3826(4) 0.7875(4) 0.0444(11) Uani 1 1 d . . . . .
C00T C 1.0860(4) 0.6426(3) 0.4816(5) 0.0419(11) Uani 1 1 d . . . . .
H00T H 1.0621 0.5789 0.4765 0.050 Uiso 1 1 calc R . . . .
C00U C 0.3313(4) 0.5460(3) 0.1453(4) 0.0385(10) Uani 1 1 d . . . . .
C00V C 0.1085(4) 0.4691(4) 0.7481(4) 0.0485(11) Uani 1 1 d . . . . .
H00V H 0.0520 0.5199 0.7331 0.058 Uiso 1 1 calc R . . . .
C00W C 1.0202(4) 0.7102(3) 0.5148(4) 0.0380(10) Uani 1 1 d . . . . .
C00X C 0.4185(4) 0.4392(3) 0.6222(4) 0.0342(9) Uani 1 1 d . . . . .
C00Y C 0.1980(4) 0.5333(4) 0.0998(5) 0.0505(12) Uani 1 1 d . . . . .
H00Y H 0.1660 0.4830 0.1277 0.061 Uiso 1 1 calc R . . . .
C00Z C 0.4415(4) 0.3512(3) 0.2029(4) 0.0378(10) Uani 1 1 d . . . . .
C010 C 0.5443(4) 0.4159(4) 0.8394(4) 0.0421(11) Uani 1 1 d . . . . .
H010 H 0.5495 0.4009 0.9156 0.051 Uiso 1 1 calc R . . . .
C011 C 0.7902(4) 0.5924(3) 0.3661(4) 0.0385(10) Uani 1 1 d . . . . .
H011 H 0.8508 0.6060 0.3376 0.046 Uiso 1 1 calc R . . . .
C012 C 1.1881(5) 0.6687(3) 0.4555(5) 0.0467(12) Uani 1 1 d . . . . .
H012 H 1.2322 0.6228 0.4340 0.056 Uiso 1 1 calc R . . . .
C013 C 0.4251(4) 0.4200(3) 0.7397(4) 0.0385(10) Uani 1 1 d . . . . .
C014 C 0.1662(5) 0.3078(4) 0.8088(5) 0.0515(13) Uani 1 1 d . . . . .
H014 H 0.1487 0.2494 0.8341 0.062 Uiso 1 1 calc R . . . .
C015 C 0.2773(5) 0.3195(4) 0.7926(5) 0.0511(13) Uani 1 1 d . . . . .
H015 H 0.3334 0.2683 0.8075 0.061 Uiso 1 1 calc R . . . .
C016 C 0.4561(7) 0.1673(4) 0.1286(6) 0.0658(17) Uani 1 1 d . . . . .
H016 H 0.4612 0.1047 0.1063 0.079 Uiso 1 1 calc R . . . .
C017 C -0.0532(5) 0.2944(5) 0.8500(6) 0.0632(16) Uani 1 1 d . . . . .
H01A H -0.0589 0.2422 0.7970 0.095 Uiso 1 1 calc GR . . . .
H01B H -0.1334 0.3006 0.8550 0.095 Uiso 1 1 calc GR . . . .
H01C H 0.0153 0.2826 0.9300 0.095 Uiso 1 1 calc GR . . . .
C018 C 0.2173(4) 0.4794(4) 0.7312(5) 0.0471(11) Uani 1 1 d . . . . .
H018 H 0.2328 0.5374 0.7032 0.057 Uiso 1 1 calc R . . . .
C019 C 0.1608(5) 0.6711(4) -0.0252(5) 0.0564(14) Uani 1 1 d . . . . .
H019 H 0.1035 0.7132 -0.0825 0.068 Uiso 1 1 calc R . . . .
C01A C 0.1141(5) 0.5952(5) 0.0140(5) 0.0589(14) Uani 1 1 d . . . . .
H01D H 0.0255 0.5856 -0.0176 0.071 Uiso 1 1 calc R . . . .
C01B C 0.3317(6) 0.3013(4) 0.1312(5) 0.0600(15) Uani 1 1 d . . . . .
H01E H 0.2513 0.3297 0.1064 0.072 Uiso 1 1 calc R . . . .
C01C C 0.3769(5) 0.6220(4) 0.1036(5) 0.0501(13) Uani 1 1 d . . . . .
H01F H 0.4653 0.6308 0.1320 0.060 Uiso 1 1 calc R . . . .
C01D C 0.2907(5) 0.6852(4) 0.0194(5) 0.0572(14) Uani 1 1 d . . . . .
H01G H 0.3215 0.7373 -0.0067 0.069 Uiso 1 1 calc R . . . .
C01E C 0.3395(7) 0.2088(5) 0.0955(6) 0.0713(18) Uani 1 1 d . . . . .
H01H H 0.2643 0.1750 0.0486 0.086 Uiso 1 1 calc R . . . .
C01F C 1.3983(6) 0.7286(5) 0.4171(8) 0.085(2) Uani 1 1 d . . . . .
H01I H 1.3451 0.6933 0.3448 0.127 Uiso 1 1 calc GR . . . .
H01J H 1.4363 0.6857 0.4852 0.127 Uiso 1 1 calc GR . . . .
H01K H 1.4654 0.7605 0.4055 0.127 Uiso 1 1 calc GR . . . .
B01G B -0.0946(5) 0.4521(5) 0.1639(5) 0.0463(13) Uani 1 1 d . . . . .
C01H C 0.5593(6) 0.3087(5) 0.2333(7) 0.080(2) Uani 1 1 d . . . . .
H01L H 0.6352 0.3415 0.2803 0.096 Uiso 1 1 calc R . . . .
C01I C 0.5646(8) 0.2173(5) 0.1941(8) 0.098(3) Uani 1 1 d . . . . .
H01M H 0.6444 0.1897 0.2133 0.117 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
P001 C009 1.784(4) . ?
P001 C00F 1.772(4) . ?
P001 C00U 1.785(5) . ?
P001 C00Z 1.782(5) . ?
F002 B01G 1.370(6) . ?
F003 B01G 1.384(7) . ?
F004 B01G 1.376(7) . ?
O005 C00S 1.372(5) . ?
O005 C017 1.417(7) . ?
O006 C00N 1.374(5) . ?
O006 C01F 1.421(7) . ?
F007 B01G 1.365(7) . ?
C008 H008 0.9300 . ?
C008 C00G 1.360(6) . ?
C008 C00L 1.423(6) . ?
C009 C00A 1.390(6) . ?
C009 C00B 1.404(6) . ?
C00A C00C 1.494(6) . ?
C00A C00Q 1.433(6) . ?
C00B H00B 0.9300 . ?
C00B C00D 1.365(6) . ?
C00C C00F 1.385(6) . ?
C00C C00L 1.440(6) . ?
C00D H00D 0.9300 . ?
C00D C00X 1.416(6) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.408(6) . ?
C00E C011 1.373(6) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.398(7) . ?
C00H H00H 0.9300 . ?
C00H C00O 1.370(6) . ?
C00H C00Q 1.418(5) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.364(7) . ?
C00J C00R 1.434(6) . ?
C00J C00W 1.494(6) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.379(6) . ?
C00K C00W 1.399(7) . ?
C00L C00R 1.429(6) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.381(7) . ?
C00N C012 1.376(7) . ?
C00O H00O 0.9300 . ?
C00O C010 1.401(7) . ?
C00P C013 1.489(6) . ?
C00P C015 1.377(7) . ?
C00P C018 1.398(7) . ?
C00Q C00X 1.440(6) . ?
C00R C011 1.416(6) . ?
C00S C00V 1.385(7) . ?
C00S C014 1.369(7) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.386(7) . ?
C00T C012 1.401(6) . ?
C00U C00Y 1.398(6) . ?
C00U C01C 1.385(7) . ?
C00V H00V 0.9300 . ?
C00V C018 1.370(6) . ?
C00X C013 1.430(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C01A 1.375(7) . ?
C00Z C01B 1.372(7) . ?
C00Z C01H 1.378(7) . ?
C010 H010 0.9300 . ?
C010 C013 1.375(6) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C014 H014 0.9300 . ?
C014 C015 1.394(7) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01E 1.356(9) . ?
C016 C01I 1.346(10) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01A 1.374(8) . ?
C019 C01D 1.365(8) . ?
C01A H01D 0.9300 . ?
C01B H01E 0.9300 . ?
C01B C01E 1.385(8) . ?
C01C H01F 0.9300 . ?
C01C C01D 1.388(7) . ?
C01D H01G 0.9300 . ?
C01E H01H 0.9300 . ?
C01F H01I 0.9600 . ?
C01F H01J 0.9600 . ?
C01F H01K 0.9600 . ?
C01H H01L 0.9300 . ?
C01H C01I 1.381(9) . ?
C01I H01M 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
C009 P001 C00U 113.4(2) . . ?
C00F P001 C009 93.98(19) . . ?
C00F P001 C00U 111.9(2) . . ?
C00F P001 C00Z 112.2(2) . . ?
C00Z P001 C009 111.7(2) . . ?
C00Z P001 C00U 112.5(2) . . ?
C00S O005 C017 117.3(4) . . ?
C00N O006 C01F 117.3(4) . . ?
C00G C008 H008 119.9 . . ?
C00G C008 C00L 120.3(4) . . ?
C00L C008 H008 119.9 . . ?
C00A C009 P001 108.9(3) . . ?
C00A C009 C00B 122.6(4) . . ?
C00B C009 P001 128.2(3) . . ?
C009 C00A C00C 112.6(4) . . ?
C009 C00A C00Q 118.4(4) . . ?
C00Q C00A C00C 128.9(4) . . ?
C009 C00B H00B 120.7 . . ?
C00D C00B C009 118.6(4) . . ?
C00D C00B H00B 120.7 . . ?
C00F C00C C00A 113.2(4) . . ?
C00F C00C C00L 117.8(4) . . ?
C00L C00C C00A 128.9(4) . . ?
C00B C00D H00D 119.3 . . ?
C00B C00D C00X 121.5(4) . . ?
C00X C00D H00D 119.3 . . ?
C00F C00E H00E 120.7 . . ?
C011 C00E H00E 120.7 . . ?
C011 C00E C00F 118.6(4) . . ?
C00C C00F P001 109.2(3) . . ?
C00C C00F C00E 123.1(4) . . ?
C00E C00F P001 127.4(3) . . ?
C008 C00G H00G 119.6 . . ?
C008 C00G C00I 120.9(4) . . ?
C00I C00G H00G 119.6 . . ?
C00O C00H H00H 119.9 . . ?
C00O C00H C00Q 120.2(4) . . ?
C00Q C00H H00H 119.9 . . ?
C00G C00I H00I 119.1 . . ?
C00J C00I C00G 121.8(4) . . ?
C00J C00I H00I 119.1 . . ?
C00I C00J C00R 118.9(4) . . ?
C00I C00J C00W 118.6(4) . . ?
C00R C00J C00W 122.4(4) . . ?
C00M C00K H00K 119.7 . . ?
C00M C00K C00W 120.6(5) . . ?
C00W C00K H00K 119.7 . . ?
C008 C00L C00C 122.5(4) . . ?
C008 C00L C00R 118.6(4) . . ?
C00R C00L C00C 118.7(4) . . ?
C00K C00M H00M 119.9 . . ?
C00K C00M C00N 120.2(5) . . ?
C00N C00M H00M 119.9 . . ?
O006 C00N C00M 115.1(4) . . ?
O006 C00N C012 124.2(4) . . ?
C012 C00N C00M 120.6(4) . . ?
C00H C00O H00O 119.5 . . ?
C00H C00O C010 121.0(4) . . ?
C010 C00O H00O 119.5 . . ?
C015 C00P C013 122.5(4) . . ?
C015 C00P C018 117.4(4) . . ?
C018 C00P C013 120.1(4) . . ?
C00A C00Q C00X 117.6(3) . . ?
C00H C00Q C00A 123.5(4) . . ?
C00H C00Q C00X 118.4(4) . . ?
C00L C00R C00J 119.3(4) . . ?
C011 C00R C00J 120.9(4) . . ?
C011 C00R C00L 119.7(4) . . ?
O005 C00S C00V 115.5(4) . . ?
C014 C00S O005 124.7(5) . . ?
C014 C00S C00V 119.9(4) . . ?
C00W C00T H00T 119.5 . . ?
C00W C00T C012 121.1(4) . . ?
C012 C00T H00T 119.5 . . ?
C00Y C00U P001 119.3(4) . . ?
C01C C00U P001 121.7(3) . . ?
C01C C00U C00Y 119.0(4) . . ?
C00S C00V H00V 120.1 . . ?
C018 C00V C00S 119.8(5) . . ?
C018 C00V H00V 120.1 . . ?
C00K C00W C00J 118.8(4) . . ?
C00T C00W C00J 122.6(4) . . ?
C00T C00W C00K 118.5(4) . . ?
C00D C00X C00Q 119.6(4) . . ?
C00D C00X C013 120.8(4) . . ?
C013 C00X C00Q 119.4(4) . . ?
C00U C00Y H00Y 119.9 . . ?
C01A C00Y C00U 120.2(5) . . ?
C01A C00Y H00Y 119.9 . . ?
C01B C00Z P001 122.9(4) . . ?
C01B C00Z C01H 118.3(5) . . ?
C01H C00Z P001 118.8(4) . . ?
C00O C010 H010 119.3 . . ?
C013 C010 C00O 121.4(4) . . ?
C013 C010 H010 119.3 . . ?
C00E C011 C00R 121.2(4) . . ?
C00E C011 H011 119.4 . . ?
C00R C011 H011 119.4 . . ?
C00N C012 C00T 119.1(5) . . ?
C00N C012 H012 120.5 . . ?
C00T C012 H012 120.5 . . ?
C00X C013 C00P 121.0(4) . . ?
C010 C013 C00P 120.1(4) . . ?
C010 C013 C00X 118.8(4) . . ?
C00S C014 H014 120.1 . . ?
C00S C014 C015 119.8(5) . . ?
C015 C014 H014 120.1 . . ?
C00P C015 C014 121.4(5) . . ?
C00P C015 H015 119.3 . . ?
C014 C015 H015 119.3 . . ?
C01E C016 H016 120.2 . . ?
C01I C016 H016 120.2 . . ?
C01I C016 C01E 119.6(6) . . ?
O005 C017 H01A 109.5 . . ?
O005 C017 H01B 109.5 . . ?
O005 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C00P C018 H018 119.2 . . ?
C00V C018 C00P 121.6(5) . . ?
C00V C018 H018 119.2 . . ?
C01A C019 H019 119.8 . . ?
C01D C019 H019 119.8 . . ?
C01D C019 C01A 120.4(5) . . ?
C00Y C01A H01D 119.9 . . ?
C019 C01A C00Y 120.2(5) . . ?
C019 C01A H01D 119.9 . . ?
C00Z C01B H01E 119.7 . . ?
C00Z C01B C01E 120.6(6) . . ?
C01E C01B H01E 119.7 . . ?
C00U C01C H01F 120.0 . . ?
C00U C01C C01D 120.0(5) . . ?
C01D C01C H01F 120.0 . . ?
C019 C01D C01C 120.3(5) . . ?
C019 C01D H01G 119.9 . . ?
C01C C01D H01G 119.9 . . ?
C016 C01E C01B 120.3(6) . . ?
C016 C01E H01H 119.9 . . ?
C01B C01E H01H 119.9 . . ?
O006 C01F H01I 109.5 . . ?
O006 C01F H01J 109.5 . . ?
O006 C01F H01K 109.5 . . ?
H01I C01F H01J 109.5 . . ?
H01I C01F H01K 109.5 . . ?
H01J C01F H01K 109.5 . . ?
F002 B01G F003 108.9(4) . . ?
F002 B01G F004 110.0(4) . . ?
F004 B01G F003 107.7(5) . . ?
F007 B01G F002 109.7(5) . . ?
F007 B01G F003 110.8(5) . . ?
F007 B01G F004 109.7(5) . . ?
C00Z C01H H01L 120.0 . . ?
C00Z C01H C01I 120.0(6) . . ?
C01I C01H H01L 120.0 . . ?
C016 C01I C01H 121.1(7) . . ?
C016 C01I H01M 119.4 . . ?
C01H C01I H01M 119.4 . . ?

_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_y1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2225477'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H44 P2'
_chemical_formula_sum            'C58 H44 P2'
_chemical_formula_weight         802.87
_chemical_absolute_configuration rmad
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.5549(15)
_cell_length_b                   18.4613(18)
_cell_length_c                   8.6468(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2163.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.215
_cell_measurement_theta_min      2.601
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0924 after correction.
The Ratio of minimum to maximum transmission is 0.8486.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20546
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.355
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3622
_reflns_number_total             4964
_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    ?
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.027
_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)+(0.0662P)²+0.6027P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1638
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C13, C14'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C15')=Sof(H16)=Sof(C14')=Sof(C16')=Sof(H16')=Sof(C18')=Sof(H14B)=
 Sof(H18D)=Sof(H18E)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(1)
4.a Riding coordinates:
 C13(H13), C17(H17)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C14(H14A), C15(H15), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C15'(H16), C16'(H16')
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C18'(H14B,H18D,H18E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5065(3) 0.58895(18) 0.5621(5) 0.0423(8) Uani 1 1 d . . . . .
C2 C 0.5298(3) 0.53449(18) 0.6660(4) 0.0403(8) Uani 1 1 d . . . . .
C3 C 0.6115(3) 0.54262(19) 0.7678(4) 0.0424(8) Uani 1 1 d . . . . .
C4 C 0.6318(3) 0.4916(2) 0.8874(5) 0.0519(10) Uani 1 1 d . . . . .
H4 H 0.5929 0.4504 0.8964 0.062 Uiso 1 1 calc R . . . .
C5 C 0.7065(4) 0.5023(2) 0.9874(6) 0.0645(13) Uani 1 1 d . . . . .
H5 H 0.7168 0.4690 1.0664 0.077 Uiso 1 1 calc R . . . .
C6 C 0.7701(4) 0.5632(2) 0.9754(6) 0.0686(14) Uani 1 1 d . . . . .
C7 C 0.7544(3) 0.6113(2) 0.8547(6) 0.0628(12) Uani 1 1 d . . . . .
H7 H 0.7982 0.6494 0.8396 0.075 Uiso 1 1 calc R . . . .
C8 C 0.6731(3) 0.6033(2) 0.7544(5) 0.0495(10) Uani 1 1 d . . . . .
C9 C 0.6498(3) 0.6568(2) 0.6446(5) 0.0549(11) Uani 1 1 d . . . . .
H9 H 0.6909 0.6968 0.6332 0.066 Uiso 1 1 calc R . . . .
C10 C 0.5675(3) 0.65083(19) 0.5544(6) 0.0514(9) Uani 1 1 d . . . . .
H10 H 0.5514 0.6882 0.4868 0.062 Uiso 1 1 calc R . . . .
C12 C 0.8497(5) 0.5762(3) 1.0913(9) 0.102(2) Uani 1 1 d . . . . .
C13 C 0.9432(6) 0.5969(3) 1.0414(12) 0.135(4) Uani 1 1 d . U . . .
H13 H 0.9456 0.6047 0.9317 0.162 Uiso 1 1 d R . . . .
C14 C 1.0333(9) 0.6098(8) 1.1132(17) 0.089(4) Uani 0.551(12) 1 d . . P . .
H14A H 1.0926 0.6184 1.0625 0.107 Uiso 0.551(12) 1 calc R . P . .
C15 C 1.0222(14) 0.6081(14) 1.253(3) 0.101(8) Uani 0.551(12) 1 d . . P . .
H15 H 1.0770 0.6162 1.3151 0.122 Uiso 0.551(12) 1 calc R . P . .
C16 C 0.9264(11) 0.5938(10) 1.328(2) 0.076(4) Uani 0.551(12) 1 d . . P . .
C17 C 0.8300(7) 0.5700(4) 1.2473(10) 0.137(4) Uani 1 1 d . . . . .
H17 H 0.7643 0.5518 1.2606 0.164 Uiso 1 1 d R . . . .
C18 C 0.9119(11) 0.5913(10) 1.4999(16) 0.124(6) Uani 0.551(12) 1 d . . P . .
H18A H 0.9304 0.5444 1.5380 0.185 Uiso 0.551(12) 1 calc GR . P . .
H18B H 0.8438 0.6003 1.5236 0.185 Uiso 0.551(12) 1 calc GR . P . .
H18C H 0.9521 0.6277 1.5480 0.185 Uiso 0.551(12) 1 calc GR . P . .
C19 C 0.3050(3) 0.6271(3) 0.5498(6) 0.0577(11) Uani 1 1 d . . . . .
C20 C 0.3125(4) 0.6995(3) 0.5897(6) 0.0695(14) Uani 1 1 d . . . . .
H20 H 0.3667 0.7263 0.5571 0.083 Uiso 1 1 calc R . . . .
C21 C 0.2387(5) 0.7328(4) 0.6796(7) 0.090(2) Uani 1 1 d . . . . .
H21 H 0.2441 0.7815 0.7058 0.108 Uiso 1 1 calc R . . . .
C22 C 0.1593(5) 0.6936(5) 0.7280(7) 0.093(2) Uani 1 1 d . . . . .
H22 H 0.1093 0.7158 0.7846 0.112 Uiso 1 1 calc R . . . .
C23 C 0.1533(4) 0.6228(5) 0.6940(8) 0.099(2) Uani 1 1 d . . . . .
H23 H 0.1009 0.5957 0.7323 0.119 Uiso 1 1 calc R . . . .
C24 C 0.2245(4) 0.5893(3) 0.6021(6) 0.0769(15) Uani 1 1 d . . . . .
H24 H 0.2174 0.5407 0.5759 0.092 Uiso 1 1 calc R . . . .
C25 C 0.4213(4) 0.6336(2) 0.2730(5) 0.0564(12) Uani 1 1 d . . . . .
C26 C 0.3483(5) 0.6743(3) 0.2046(6) 0.0831(18) Uani 1 1 d . . . . .
H26 H 0.2882 0.6799 0.2549 0.100 Uiso 1 1 calc R . . . .
C27 C 0.3627(7) 0.7071(3) 0.0615(7) 0.109(3) Uani 1 1 d . . . . .
H27 H 0.3120 0.7334 0.0154 0.131 Uiso 1 1 calc R . . . .
C28 C 0.4521(9) 0.7005(4) -0.0107(7) 0.118(3) Uani 1 1 d . . . . .
H28 H 0.4625 0.7226 -0.1060 0.142 Uiso 1 1 calc R . . . .
C29 C 0.5257(6) 0.6616(3) 0.0568(7) 0.095(2) Uani 1 1 d . . . . .
H29 H 0.5868 0.6585 0.0085 0.114 Uiso 1 1 calc R . . . .
C30 C 0.5110(5) 0.6266(3) 0.1961(6) 0.0702(14) Uani 1 1 d . . . . .
H30 H 0.5609 0.5984 0.2384 0.084 Uiso 1 1 calc R . . . .
C15' C 0.9683(15) 0.6036(12) 1.351(3) 0.081(6) Uani 0.449(12) 1 d . . P . .
H16 H 1.0157 0.6102 1.4272 0.097 Uiso 0.449(12) 1 calc R . P . .
C14' C 0.9899(14) 0.6151(12) 1.217(5) 0.086(6) Uani 0.449(12) 1 d . U P . .
C16' C 0.8730(13) 0.5804(9) 1.3929(18) 0.081(4) Uani 0.449(12) 1 d . . P . .
H16' H 0.8460 0.5737 1.4908 0.097 Uiso 0.449(12) 1 calc R . P . .
C18' C 1.0955(9) 0.6410(8) 1.1672(19) 0.091(5) Uani 0.449(12) 1 d . . P . .
H14B H 1.0898 0.6774 1.0883 0.137 Uiso 0.449(12) 1 calc GR . P . .
H18D H 1.1323 0.6006 1.1277 0.137 Uiso 0.449(12) 1 calc GR . P . .
H18E H 1.1291 0.6609 1.2552 0.137 Uiso 0.449(12) 1 calc GR . P . .
P1 P 0.39665(8) 0.57619(6) 0.44020(13) 0.0508(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(5) . ?
C1 C10 1.412(5) . ?
C1 P1 1.840(4) . ?
C2 C2 1.509(7) 2_665 ?
C2 C3 1.423(5) . ?
C3 C4 1.425(5) . ?
C3 C8 1.402(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.420(7) . ?
C6 C7 1.386(7) . ?
C6 C12 1.493(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(6) . ?
C8 C9 1.406(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(6) . ?
C10 H10 0.9300 . ?
C12 C13 1.392(11) . ?
C12 C17 1.380(12) . ?
C13 H13 0.9603 . ?
C13 C14 1.390(14) . ?
C13 C14' 1.68(4) . ?
C14 H14A 0.9300 . ?
C14 C15 1.22(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.48(3) . ?
C16 C17 1.546(16) . ?
C16 C18 1.50(2) . ?
C17 H17 0.9599 . ?
C17 C16' 1.400(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.383(7) . ?
C19 C24 1.372(7) . ?
C19 P1 1.824(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.409(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.341(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(7) . ?
C25 C30 1.391(7) . ?
C25 P1 1.823(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(8) . ?
C30 H30 0.9300 . ?
C15' H16 0.9300 . ?
C15' C14' 1.21(4) . ?
C15' C16' 1.41(2) . ?
C14' C18' 1.57(3) . ?
C16' H16' 0.9300 . ?
C18' H14B 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?

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 C10 119.0(4) . . ?
C2 C1 P1 117.6(3) . . ?
C10 C1 P1 123.4(3) . . ?
C1 C2 C2 119.4(3) . 2_665 ?
C1 C2 C3 120.2(3) . . ?
C3 C2 C2 120.4(3) . 2_665 ?
C2 C3 C4 122.0(3) . . ?
C8 C3 C2 119.8(3) . . ?
C8 C3 C4 118.2(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C12 121.1(5) . . ?
C7 C6 C5 118.0(4) . . ?
C7 C6 C12 120.9(5) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 119.8(4) . . ?
C3 C8 C9 118.9(4) . . ?
C9 C8 C7 121.2(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C1 C10 H10 119.4 . . ?
C9 C10 C1 121.1(4) . . ?
C9 C10 H10 119.4 . . ?
C13 C12 C6 119.6(7) . . ?
C17 C12 C6 120.2(7) . . ?
C17 C12 C13 120.1(7) . . ?
C12 C13 H13 112.2 . . ?
C12 C13 C14' 96.8(12) . . ?
C14 C13 C12 135.1(10) . . ?
C14 C13 H13 112.7 . . ?
C14 C13 C14' 39.7(11) . . ?
C14' C13 H13 148.2 . . ?
C13 C14 H14A 125.3 . . ?
C15 C14 C13 109.3(15) . . ?
C15 C14 H14A 125.3 . . ?
C14 C15 H15 118.3 . . ?
C14 C15 C16 123.5(18) . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C17 126.4(15) . . ?
C15 C16 C18 124.0(16) . . ?
C18 C16 C17 109.2(13) . . ?
C12 C17 C16 104.8(10) . . ?
C12 C17 H17 109.0 . . ?
C12 C17 C16' 141.9(11) . . ?
C16 C17 H17 146.2 . . ?
C16' C17 C16 37.1(8) . . ?
C16' C17 H17 109.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 P1 125.3(4) . . ?
C24 C19 C20 117.9(5) . . ?
C24 C19 P1 116.7(4) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(6) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(6) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 120.8(6) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C30 118.2(5) . . ?
C26 C25 P1 121.8(4) . . ?
C30 C25 P1 119.0(4) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(7) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(7) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(6) . . ?
C29 C30 H30 120.0 . . ?
C14' C15' H16 119.3 . . ?
C14' C15' C16' 121.4(19) . . ?
C16' C15' H16 119.3 . . ?
C15' C14' C13 137(2) . . ?
C15' C14' C18' 122(2) . . ?
C18' C14' C13 99(2) . . ?
C17 C16' C15' 100.9(14) . . ?
C17 C16' H16' 129.5 . . ?
C15' C16' H16' 129.5 . . ?
C14' C18' H14B 109.5 . . ?
C14' C18' H18D 109.5 . . ?
C14' C18' H18E 109.5 . . ?
H14B C18' H18D 109.5 . . ?
H14B C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C19 P1 C1 100.83(19) . . ?
C25 P1 C1 103.4(2) . . ?
C25 P1 C19 103.7(2) . . ?

_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_y1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2225474'
loop_
_audit_author_name
_audit_author_address
'Bo Yang'
;NJU(Nanjing University)
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H44 P2, C H2 Cl2'
_chemical_formula_sum            'C59 H46 Cl2 P2'
_chemical_formula_weight         887.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   12.2007(7)
_cell_length_b                   18.1269(12)
_cell_length_c                   20.8115(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4602.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6589
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0745 after correction.
The Ratio of minimum to maximum transmission is 0.8698.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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         0.812
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6404
_reflns_number_total             10559
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 2258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         10559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.063
_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)+(0.1065P)²+2.4230P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.2259
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C29(H29), C30(H30),
  C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.4815(6) 0.3644(6) 0.4691(4) 0.064(2) Uani 1 1 d . . . . .
H1A H 1.5153 0.4115 0.4762 0.096 Uiso 1 1 calc GR . . . .
H1B H 1.5102 0.3429 0.4304 0.096 Uiso 1 1 calc GR . . . .
H1C H 1.4969 0.3324 0.5048 0.096 Uiso 1 1 calc GR . . . .
C2 C 1.3599(6) 0.3742(5) 0.4627(4) 0.0495(17) Uani 1 1 d . . . . .
C3 C 1.2943(6) 0.3177(5) 0.4418(4) 0.062(2) Uani 1 1 d . . . . .
H3 H 1.3259 0.2725 0.4317 0.074 Uiso 1 1 calc R . . . .
C4 C 1.1813(6) 0.3266(4) 0.4353(4) 0.0565(19) Uani 1 1 d . . . . .
H4 H 1.1384 0.2867 0.4226 0.068 Uiso 1 1 calc R . . . .
C5 C 1.1325(5) 0.3937(4) 0.4475(3) 0.0399(15) Uani 1 1 d . . . . .
C6 C 1.1975(6) 0.4513(4) 0.4680(4) 0.0529(19) Uani 1 1 d . . . . .
H6 H 1.1663 0.4971 0.4765 0.063 Uiso 1 1 calc R . . . .
C7 C 1.3109(6) 0.4408(5) 0.4761(4) 0.0543(19) Uani 1 1 d . . . . .
H7 H 1.3537 0.4797 0.4908 0.065 Uiso 1 1 calc R . . . .
C8 C 1.0114(5) 0.4020(4) 0.4391(3) 0.0388(15) Uani 1 1 d . . . . .
C9 C 0.9406(6) 0.3629(4) 0.4772(3) 0.0469(17) Uani 1 1 d . . . . .
H9 H 0.9693 0.3314 0.5082 0.056 Uiso 1 1 calc R . . . .
C10 C 0.8269(6) 0.3687(4) 0.4710(3) 0.0475(16) Uani 1 1 d . . . . .
H10 H 0.7810 0.3421 0.4981 0.057 Uiso 1 1 calc R . . . .
C11 C 0.7831(5) 0.4139(4) 0.4244(3) 0.0399(16) Uani 1 1 d . . . . .
H11 H 0.7074 0.4182 0.4206 0.048 Uiso 1 1 calc R . . . .
C12 C 0.8519(5) 0.4541(4) 0.3823(3) 0.0337(13) Uani 1 1 d . . . . .
C13 C 0.9685(5) 0.4485(4) 0.3899(3) 0.0352(14) Uani 1 1 d . . . . .
C14 C 1.0362(5) 0.4867(4) 0.3460(3) 0.0390(15) Uani 1 1 d . . . . .
H14 H 1.1119 0.4852 0.3512 0.047 Uiso 1 1 calc R . . . .
C15 C 0.9920(5) 0.5260(4) 0.2960(3) 0.0381(14) Uani 1 1 d . . . . .
H15 H 1.0382 0.5506 0.2677 0.046 Uiso 1 1 calc R . . . .
C16 C 0.8767(5) 0.5297(3) 0.2870(3) 0.0333(13) Uani 1 1 d . . . . .
C17 C 0.8084(5) 0.4963(3) 0.3298(3) 0.0326(13) Uani 1 1 d . . . . .
C18 C 0.6848(5) 0.5048(3) 0.3271(3) 0.0325(12) Uani 1 1 d . . . . .
C19 C 0.6387(5) 0.5691(4) 0.3571(3) 0.0331(13) Uani 1 1 d . . . . .
C20 C 0.5218(5) 0.5767(4) 0.3602(3) 0.0310(13) Uani 1 1 d . . . . .
C21 C 0.4566(5) 0.5179(4) 0.3371(3) 0.0361(14) Uani 1 1 d . . . . .
H21 H 0.3809 0.5202 0.3419 0.043 Uiso 1 1 calc R . . . .
C22 C 0.5017(5) 0.4582(4) 0.3080(3) 0.0389(15) Uani 1 1 d . . . . .
H22 H 0.4565 0.4209 0.2925 0.047 Uiso 1 1 calc R . . . .
C23 C 0.6177(5) 0.4518(4) 0.3008(3) 0.0351(14) Uani 1 1 d . . . . .
C24 C 0.7049(5) 0.6262(4) 0.3830(3) 0.0361(14) Uani 1 1 d . . . . .
H24 H 0.7808 0.6214 0.3825 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6592(5) 0.6877(4) 0.4085(3) 0.0426(16) Uani 1 1 d . . . . .
H25 H 0.7041 0.7248 0.4246 0.051 Uiso 1 1 calc R . . . .
C26 C 0.5440(5) 0.6961(4) 0.4108(3) 0.0405(15) Uani 1 1 d . . . . .
H26 H 0.5143 0.7388 0.4284 0.049 Uiso 1 1 calc R . . . .
C27 C 0.4757(5) 0.6427(4) 0.3877(3) 0.0362(14) Uani 1 1 d . . . . .
C28 C 0.3552(5) 0.6526(4) 0.3904(3) 0.0364(14) Uani 1 1 d . . . . .
C29 C 0.3017(6) 0.6600(4) 0.4493(3) 0.0427(16) Uani 1 1 d . . . . .
H29 H 0.3420 0.6577 0.4872 0.051 Uiso 1 1 calc R . . . .
C30 C 0.1888(6) 0.6708(4) 0.4521(3) 0.0432(16) Uani 1 1 d . . . . .
H30 H 0.1542 0.6741 0.4919 0.052 Uiso 1 1 calc R . . . .
C31 C 0.1275(5) 0.6768(4) 0.3965(3) 0.0409(16) Uani 1 1 d . . . . .
C32 C 0.1801(5) 0.6701(4) 0.3380(3) 0.0393(14) Uani 1 1 d . . . . .
H32 H 0.1398 0.6737 0.3002 0.047 Uiso 1 1 calc R . . . .
C33 C 0.2930(5) 0.6581(4) 0.3348(3) 0.0405(15) Uani 1 1 d . . . . .
H33 H 0.3269 0.6537 0.2950 0.049 Uiso 1 1 calc R . . . .
C34 C 0.0042(5) 0.6877(5) 0.4007(4) 0.0520(19) Uani 1 1 d . . . . .
H34A H -0.0218 0.7102 0.3618 0.078 Uiso 1 1 calc GR . . . .
H34B H -0.0126 0.7190 0.4365 0.078 Uiso 1 1 calc GR . . . .
H34C H -0.0309 0.6407 0.4064 0.078 Uiso 1 1 calc GR . . . .
C35 C 0.5923(5) 0.2984(4) 0.2777(3) 0.0377(15) Uani 1 1 d . . . . .
C36 C 0.5000(6) 0.2740(4) 0.2456(4) 0.0452(16) Uani 1 1 d . . . . .
H36 H 0.4763 0.2989 0.2092 0.054 Uiso 1 1 calc R . . . .
C37 C 0.4424(6) 0.2130(4) 0.2670(4) 0.0496(18) Uani 1 1 d . . . . .
H37 H 0.3801 0.1977 0.2450 0.060 Uiso 1 1 calc R . . . .
C38 C 0.4769(7) 0.1746(5) 0.3208(4) 0.059(2) Uani 1 1 d . . . . .
H38 H 0.4378 0.1337 0.3351 0.070 Uiso 1 1 calc R . . . .
C39 C 0.5702(7) 0.1975(5) 0.3531(4) 0.059(2) Uani 1 1 d . . . . .
H39 H 0.5943 0.1716 0.3890 0.071 Uiso 1 1 calc R . . . .
C40 C 0.6275(6) 0.2588(4) 0.3319(3) 0.0466(17) Uani 1 1 d . . . . .
H40 H 0.6901 0.2739 0.3538 0.056 Uiso 1 1 calc R . . . .
C41 C 0.6278(5) 0.3992(4) 0.1732(3) 0.0390(15) Uani 1 1 d . . . . .
C42 C 0.5655(6) 0.4616(4) 0.1581(3) 0.0452(16) Uani 1 1 d . . . . .
H42 H 0.5427 0.4929 0.1908 0.054 Uiso 1 1 calc R . . . .
C43 C 0.5373(6) 0.4775(5) 0.0948(4) 0.0532(19) Uani 1 1 d . . . . .
H43 H 0.4953 0.5190 0.0856 0.064 Uiso 1 1 calc R . . . .
C44 C 0.5715(7) 0.4318(5) 0.0457(3) 0.0554(19) Uani 1 1 d . . . . .
H44 H 0.5537 0.4429 0.0034 0.066 Uiso 1 1 calc R . . . .
C45 C 0.6325(6) 0.3692(4) 0.0598(3) 0.0510(18) Uani 1 1 d . . . . .
H45 H 0.6538 0.3375 0.0269 0.061 Uiso 1 1 calc R . . . .
C46 C 0.6620(6) 0.3536(4) 0.1234(3) 0.0429(15) Uani 1 1 d . . . . .
H46 H 0.7048 0.3124 0.1323 0.051 Uiso 1 1 calc R . . . .
C48 C 0.8370(7) 0.5166(5) 0.0905(3) 0.059(2) Uani 1 1 d . . . . .
H48 H 0.7949 0.5575 0.0796 0.071 Uiso 1 1 calc R . . . .
C49 C 0.8709(9) 0.4675(6) 0.0426(4) 0.079(3) Uani 1 1 d . . . . .
H49 H 0.8548 0.4772 -0.0002 0.095 Uiso 1 1 calc R . . . .
C50 C 0.9280(7) 0.4049(6) 0.0589(5) 0.073(3) Uani 1 1 d . . . . .
H50 H 0.9494 0.3720 0.0270 0.088 Uiso 1 1 calc R . . . .
C51 C 0.9532(7) 0.3912(6) 0.1202(5) 0.071(3) Uani 1 1 d . . . . .
H51 H 0.9924 0.3489 0.1306 0.085 Uiso 1 1 calc R . . . .
C52 C 0.9209(6) 0.4401(4) 0.1691(4) 0.0522(18) Uani 1 1 d . . . . .
H52 H 0.9368 0.4292 0.2118 0.063 Uiso 1 1 calc R . . . .
C53 C 0.8656(5) 0.5046(4) 0.1540(3) 0.0413(16) Uani 1 1 d . . . . .
C54 C 0.9151(5) 0.6482(4) 0.1996(3) 0.0414(15) Uani 1 1 d . . . . .
C55 C 1.0075(6) 0.6431(5) 0.1602(4) 0.0540(19) Uani 1 1 d . . . . .
H55 H 1.0234 0.5989 0.1394 0.065 Uiso 1 1 calc R . . . .
C56 C 1.0756(7) 0.7037(5) 0.1519(4) 0.060(2) Uani 1 1 d . . . . .
H56 H 1.1368 0.7000 0.1255 0.072 Uiso 1 1 calc R . . . .
C57 C 1.0533(7) 0.7690(5) 0.1824(4) 0.060(2) Uani 1 1 d . . . . .
H57 H 1.1006 0.8089 0.1776 0.072 Uiso 1 1 calc R . . . .
C58 C 0.9596(7) 0.7758(5) 0.2208(4) 0.061(2) Uani 1 1 d . . . . .
H58 H 0.9437 0.8203 0.2409 0.074 Uiso 1 1 calc R . . . .
C59 C 0.8916(6) 0.7162(4) 0.2285(4) 0.0515(18) Uani 1 1 d . . . . .
H59 H 0.8286 0.7210 0.2533 0.062 Uiso 1 1 calc R . . . .
P1 P 0.67860(13) 0.37660(9) 0.25368(7) 0.0354(4) Uani 1 1 d . . . . .
P2 P 0.81890(14) 0.57180(10) 0.21364(8) 0.0379(4) Uani 1 1 d . . . . .
C60 C 0.7644(11) 0.9559(9) 0.3651(6) 0.126(5) Uani 1 1 d . . . . .
H60A H 0.8403 0.9614 0.3781 0.152 Uiso 1 1 calc R . . . .
H60B H 0.7195 0.9655 0.4027 0.152 Uiso 1 1 calc R . . . .
Cl1 Cl 0.7450(3) 0.8689(3) 0.3434(3) 0.185(2) Uani 1 1 d . . . . .
Cl2 Cl 0.7360(3) 1.0230(3) 0.3086(2) 0.1542(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 1.501(10) . ?
C2 C3 1.370(11) . ?
C2 C7 1.376(11) . ?
C3 C4 1.395(11) . ?
C4 C5 1.378(10) . ?
C5 C6 1.378(10) . ?
C5 C8 1.496(9) . ?
C6 C7 1.406(10) . ?
C8 C9 1.370(10) . ?
C8 C13 1.425(9) . ?
C9 C10 1.398(10) . ?
C10 C11 1.377(9) . ?
C11 C12 1.416(9) . ?
C12 C13 1.434(8) . ?
C12 C17 1.435(8) . ?
C13 C14 1.414(9) . ?
C14 C15 1.372(9) . ?
C15 C16 1.421(8) . ?
C16 C17 1.363(8) . ?
C16 P2 1.846(6) . ?
C17 C18 1.517(8) . ?
C18 C19 1.436(8) . ?
C18 C23 1.375(8) . ?
C19 C20 1.434(8) . ?
C19 C24 1.421(9) . ?
C20 C21 1.415(9) . ?
C20 C27 1.440(9) . ?
C21 C22 1.356(9) . ?
C22 C23 1.428(8) . ?
C23 P1 1.836(7) . ?
C24 C25 1.354(9) . ?
C25 C26 1.415(9) . ?
C26 C27 1.366(9) . ?
C27 C28 1.483(8) . ?
C28 C29 1.395(9) . ?
C28 C33 1.388(9) . ?
C29 C30 1.393(9) . ?
C30 C31 1.382(10) . ?
C31 C32 1.382(9) . ?
C31 C34 1.519(9) . ?
C32 C33 1.395(9) . ?
C35 C36 1.382(9) . ?
C35 C40 1.404(9) . ?
C35 P1 1.836(7) . ?
C36 C37 1.382(10) . ?
C37 C38 1.384(12) . ?
C38 C39 1.385(12) . ?
C39 C40 1.386(11) . ?
C41 C42 1.398(9) . ?
C41 C46 1.390(9) . ?
C41 P1 1.833(7) . ?
C42 C43 1.392(10) . ?
C43 C44 1.379(11) . ?
C44 C45 1.389(11) . ?
C45 C46 1.400(10) . ?
C48 C49 1.397(13) . ?
C48 C53 1.384(10) . ?
C49 C50 1.374(14) . ?
C50 C51 1.335(13) . ?
C51 C52 1.407(11) . ?
C52 C53 1.386(10) . ?
C53 P2 1.830(7) . ?
C54 C55 1.397(10) . ?
C54 C59 1.400(10) . ?
C54 P2 1.839(7) . ?
C55 C56 1.390(11) . ?
C56 C57 1.370(13) . ?
C57 C58 1.400(12) . ?
C58 C59 1.373(11) . ?
C60 Cl1 1.658(17) . ?
C60 Cl2 1.728(16) . ?

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
C3 C2 C1 121.2(8) . . ?
C3 C2 C7 117.8(6) . . ?
C7 C2 C1 121.0(8) . . ?
C2 C3 C4 121.5(8) . . ?
C5 C4 C3 120.7(7) . . ?
C4 C5 C6 118.5(6) . . ?
C4 C5 C8 119.6(6) . . ?
C6 C5 C8 121.8(6) . . ?
C5 C6 C7 120.0(7) . . ?
C2 C7 C6 121.4(7) . . ?
C9 C8 C5 120.2(6) . . ?
C9 C8 C13 119.3(6) . . ?
C13 C8 C5 120.5(6) . . ?
C8 C9 C10 122.3(6) . . ?
C11 C10 C9 119.6(6) . . ?
C10 C11 C12 120.8(6) . . ?
C11 C12 C13 118.9(6) . . ?
C11 C12 C17 121.7(6) . . ?
C13 C12 C17 119.3(6) . . ?
C8 C13 C12 119.1(6) . . ?
C14 C13 C8 122.6(6) . . ?
C14 C13 C12 118.2(6) . . ?
C15 C14 C13 121.0(6) . . ?
C14 C15 C16 120.9(6) . . ?
C15 C16 P2 120.5(5) . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 P2 119.4(4) . . ?
C12 C17 C18 116.8(5) . . ?
C16 C17 C12 120.6(5) . . ?
C16 C17 C18 122.5(5) . . ?
C19 C18 C17 117.1(5) . . ?
C23 C18 C17 122.4(5) . . ?
C23 C18 C19 120.4(6) . . ?
C20 C19 C18 119.2(6) . . ?
C24 C19 C18 122.3(5) . . ?
C24 C19 C20 118.5(6) . . ?
C19 C20 C27 119.1(5) . . ?
C21 C20 C19 118.1(6) . . ?
C21 C20 C27 122.8(5) . . ?
C22 C21 C20 121.7(6) . . ?
C21 C22 C23 120.9(6) . . ?
C18 C23 C22 119.4(6) . . ?
C18 C23 P1 119.4(4) . . ?
C22 C23 P1 121.1(5) . . ?
C25 C24 C19 121.0(6) . . ?
C24 C25 C26 120.8(6) . . ?
C27 C26 C25 121.2(6) . . ?
C20 C27 C28 120.3(6) . . ?
C26 C27 C20 119.4(6) . . ?
C26 C27 C28 120.3(6) . . ?
C29 C28 C27 120.6(6) . . ?
C33 C28 C27 121.2(6) . . ?
C33 C28 C29 118.1(6) . . ?
C30 C29 C28 120.8(6) . . ?
C31 C30 C29 120.7(6) . . ?
C30 C31 C34 119.8(6) . . ?
C32 C31 C30 118.7(6) . . ?
C32 C31 C34 121.5(6) . . ?
C31 C32 C33 121.0(6) . . ?
C28 C33 C32 120.7(6) . . ?
C36 C35 C40 118.3(6) . . ?
C36 C35 P1 125.7(5) . . ?
C40 C35 P1 116.0(5) . . ?
C35 C36 C37 121.0(7) . . ?
C36 C37 C38 120.5(7) . . ?
C37 C38 C39 119.4(7) . . ?
C38 C39 C40 120.1(8) . . ?
C39 C40 C35 120.7(7) . . ?
C42 C41 P1 124.7(5) . . ?
C46 C41 C42 118.5(6) . . ?
C46 C41 P1 116.6(5) . . ?
C43 C42 C41 120.9(7) . . ?
C44 C43 C42 120.1(7) . . ?
C43 C44 C45 119.8(7) . . ?
C44 C45 C46 120.1(7) . . ?
C41 C46 C45 120.5(7) . . ?
C53 C48 C49 120.4(9) . . ?
C50 C49 C48 120.0(8) . . ?
C51 C50 C49 120.4(8) . . ?
C50 C51 C52 120.7(9) . . ?
C53 C52 C51 120.2(8) . . ?
C48 C53 C52 118.1(7) . . ?
C48 C53 P2 117.8(6) . . ?
C52 C53 P2 123.9(5) . . ?
C55 C54 C59 118.4(7) . . ?
C55 C54 P2 123.9(6) . . ?
C59 C54 P2 117.6(5) . . ?
C56 C55 C54 120.2(8) . . ?
C57 C56 C55 120.5(8) . . ?
C56 C57 C58 120.1(8) . . ?
C59 C58 C57 119.4(8) . . ?
C58 C59 C54 121.3(7) . . ?
C35 P1 C23 101.3(3) . . ?
C41 P1 C23 100.7(3) . . ?
C41 P1 C35 103.2(3) . . ?
C53 P2 C16 99.6(3) . . ?
C53 P2 C54 101.2(3) . . ?
C54 P2 C16 101.5(3) . . ?
Cl1 C60 Cl2 117.1(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
