# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_tgc266_blue_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1895867'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '0.5(C102 H66 O14 P2 V6)'
_chemical_formula_sum            'C51 H33 O7 P V3'
_chemical_formula_weight         941.61
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
V 0.31844 0.54361 10.29710 7.35110 2.07030 2.05710 6.86570 0.43850 26.89380
102.47800 1.21990001202
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      hexagonal
_space_group_IT_number           193
_space_group_name_H-M_alt        'P 63/m c m'
_space_group_name_Hall           '-P 6c 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x-y,x,z+1/2
3 y,-x+y,z+1/2
4 -y,x-y,z
5 -x+y,-x,z
6 x-y,-y,-z+1/2
7 -x,-x+y,-z+1/2
8 -x,-y,z+1/2
9 y,x,-z+1/2
10 -y,-x,-z
11 -x+y,y,-z
12 x,x-y,-z
13 -x,-y,-z
14 -x+y,-x,-z-1/2
15 -y,x-y,-z-1/2
16 y,-x+y,-z
17 x-y,x,-z
18 -x+y,y,z-1/2
19 x,x-y,z-1/2
20 x,y,-z-1/2
21 -y,-x,z-1/2
22 y,x,z
23 x-y,-y,z
24 -x,-x+y,z

_symmetry_Int_Tables_number      193
_cell_length_a                   15.033(2)
_cell_length_b                   15.033(2)
_cell_length_c                   11.491(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2248.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1373
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.71
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0656 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8929.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.3905
_exptl_crystal_description       'blue plate'
_exptl_crystal_F_000             960.5080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11757
_diffrn_reflns_theta_full        24.8402
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.56
_diffrn_ambient_temperature      109.87
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                582
_reflns_number_total             733
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.0794
_refine_diff_density_min         -2.2085
_refine_diff_density_rms         0.1956
_refine_ls_d_res_high            0.8459
_refine_ls_d_res_low             13.0186
_refine_ls_goodness_of_fit_ref   1.0511
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     61
_refine_ls_number_reflns         733
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.1347
_refine_ls_restrained_S_all      1.0380
_refine_ls_shift/su_max          0.0025
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+49.7094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.2494
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H6-C6
 1 with sigma of 0.01
 C8-C9 \\sim C9-C10 \\sim C8B-C9B \\sim C9B-C10B
 with sigma of 0.01
 C0aa-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C0aa-C6 \\sim C5-C6
 with sigma of 0.01
 C0aa-C3 \\sim C2-C4 \\sim C3-C5 \\sim C5-C0aa
 with sigma of 0.01
 H6-C0aa \\sim H6-C5
 with sigma of 0.01
3. Restrained planarity
 C0aa, C2, C3, C4, C5, C6, H6
 with sigma of 0.1
4. Others
 Fixed Sof: C8(0.25) H8(0.25) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C8B(0.25)
 H8B(0.25) C9B(0.5) H9B(0.5) C10B(0.5) H10B(0.5) C0aa(0.25) C2(0.25) C3(0.25)
 C5(0.25) C6(0.25) H6(0.25) O2(0.25) O3(0.25) C1(0.25) P1(0.0833) O1(0.08333)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C8B(H8B), C9B(H9B), C10B(H10B)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
C8 C 0.367(2) 0.829(3) 0.25 0.050(8) Uiso 0.500000 2 DS T P 1
H8 H 0.408(2) 0.797(3) 0.25 0.060(10) Uiso 0.500000 2 RS T P 1
C9 C 0.3366(19) 0.852(2) 0.3591(16) 0.077(7) Uiso 0.500000 1 D . . 1
H9 H 0.3551(19) 0.847(2) 0.4371(16) 0.092(8) Uiso 0.500000 1 R . . 1
C10 C 0.2695(17) 0.8836(18) 0.3113(19) 0.053(5) Uiso 0.500000 1 D . . 1
H10 H 0.2291(17) 0.9028(18) 0.3571(19) 0.063(6) Uiso 0.500000 1 R . . 1
C8B C 0.263(3) 0.888(3) 0.25 0.078(12) Uiso 0.500000 2 DS T P 2
H8B H 0.219(3) 0.917(3) 0.25 0.094(14) Uiso 0.500000 2 RS T P 2
C9B C 0.300(2) 0.865(3) 0.353(2) 0.116(11) Uiso 0.500000 1 D . . 2
H9B H 0.284(2) 0.870(3) 0.432(2) 0.139(13) Uiso 0.500000 1 R . . 2
C10B C 0.3675(17) 0.8315(18) 0.3077(19) 0.050(5) Uiso 0.500000 1 D . . 2
H10B H 0.4071(17) 0.8120(18) 0.3543(19) 0.060(6) Uiso 0.500000 1 R . . 2
C4 C 0.7104(9) 1.0 0.25 0.035(4) Uiso 1.000000 4 DS T P 3
C0aa C 0.8869(9) 1.0 0.3316(13) 0.037(6) Uiso 0.500000 2 DS T P 3
C2 C 0.8163(10) 1.0 0.4134(13) 0.045(7) Uiso 0.500000 2 DS T P 3
C3 C 0.7274(9) 1.0 0.3722(8) 0.035(5) Uiso 0.500000 2 DS T P 3
C5 C 0.7799(10) 1.0 0.1694(10) 0.050(7) Uiso 0.500000 2 DS T P 3
C6 C 0.8679(10) 1.0 0.2114(13) 0.029(5) Uiso 0.500000 2 DS T P 3
H6 H 0.9182(16) 1.0 0.154(2) 0.2(2) Uiso 0.500000 2 DS T P 3
O2 O 0.5583(11) 1.0 0.2013(14) 0.041(4) Uiso 0.500000 2 S T P .
O3 O 0.5972(12) 1.0 0.1126(16) 0.051(5) Uiso 0.500000 2 S T P .
C1 C 0.6153(12) 1.0 0.2182(15) 0.022(5) Uiso 0.500000 2 S T P .
P1 P 1.0 1.0 0.3861(13) 0.037(3) Uani 0.499800 6 S T P .
V1 V 0.42759(19) 1.0 0.25 0.0610(13) Uani 1.000000 4 S T P .
O1 O 1.0 1.0 0.513(4) 0.021(6) Uiso 0.499980 6 S T P .


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
C8 H8 0.9500 . ?
C8 C9 1.433(12) 20_556 ?
C8 C9 1.433(12) . ?
C8 V1 2.26(3) 6_675 ?
C9 H9 0.9500 . ?
C9 C10 1.426(12) . ?
C9 V1 2.32(3) 6_675 ?
C10 C10 1.41(4) 20_556 ?
C10 H10 0.9500 . ?
C10 V1 2.25(2) 6_675 ?
C8B H8B 0.9500 . ?
C8B C9B 1.430(13) 20_556 ?
C8B C9B 1.430(13) . ?
C8B V1 2.19(4) 6_675 ?
C9B H9B 0.9500 . ?
C9B C10B 1.428(13) . ?
C9B V1 2.30(3) 6_675 ?
C10B C10B 1.33(4) 20_556 ?
C10B H10B 0.9500 . ?
C10B V1 2.32(2) 6_675 ?
C4 C3 1.427(9) 6_675 ?
C4 C3 1.427(9) . ?
C4 C5 1.396(10) . ?
C4 C5 1.396(10) 6_675 ?
C4 C1 1.48(2) . ?
C4 C1 1.48(2) 6_675 ?
C0aa C0aa 1.87(3) 6_675 ?
C0aa C2 1.418(11) . ?
C0aa C5 1.609(16) 6_675 ?
C0aa C6 1.410(10) . ?
C0aa C6 0.57(2) 6_675 ?
C0aa H6 0.50(2) 6_675 ?
C0aa P1 1.812(15) 5_675 ?
C2 C3 1.417(10) . ?
C2 C5 1.097(14) 6_675 ?
C2 C6 1.63(3) 6_675 ?
C3 C5 0.922(19) 6_675 ?
C3 C1 1.98(2) 6_675 ?
C5 C5 1.85(2) 6_675 ?
C5 C6 1.409(10) . ?
C5 C6 1.905(19) 6_675 ?
C6 C6 0.89(3) 6_675 ?
C6 H6 1.000(9) . ?
C6 P1 2.280(16) 9 ?
H6 P1 1.315(19) 9 ?
O2 O2 1.12(3) 6_675 ?
O2 C1 1.26(2) 6_675 ?
O2 V1 2.043(16) . ?
O3 C1 1.24(2) . ?
C1 C1 0.73(3) 6_675 ?
P1 P1 2.62(3) 10_776 ?
P1 O1 1.15(4) 10_776 ?
P1 O1 1.46(5) . ?
O1 O1 0.31(9) 10_776 ?

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
C9 C8 H8 119.0(14) . . ?
C9 C8 H8 119.0(14) 20_556 . ?
C9 C8 C9 122(3) 20_556 . ?
H9 C9 C8 131.9(14) . . ?
C10 C9 C8 96(2) . . ?
C10 C9 H9 131.9(12) . . ?
C10 C10 C9 112.7(11) 20_556 . ?
H10 C10 C9 123.7(12) . . ?
C9B C8B H8B 124.1(17) 20_556 . ?
C9B C8B H8B 124.1(17) . . ?
C9B C8B C9B 112(3) 20_556 . ?
H9B C9B C8B 128.7(17) . . ?
C10B C9B C8B 103(3) . . ?
C10B C9B H9B 128.7(13) . . ?
C10B C10B C9B 111.4(13) 20_556 . ?
H10B C10B C9B 124.3(13) . . ?
C3 C4 C3 159.4(13) . 6_675 ?
C5 C4 C3 38.1(8) . 6_675 ?
C5 C4 C3 38.1(8) 6_675 . ?
C5 C4 C3 121.3(10) 6_675 6_675 ?
C5 C4 C3 121.3(10) . . ?
C5 C4 C5 83.2(12) 6_675 . ?
C1 C4 C1 28.7(14) 6_675 . ?
C5 C0aa C2 41.9(7) 6_675 . ?
C6 C0aa C2 102(2) 6_675 . ?
C6 C0aa C2 119.9(10) . . ?
C6 C0aa C5 77.9(9) . 6_675 ?
C6 C0aa C5 59.6(18) 6_675 6_675 ?
H6 C0aa C2 120(5) 6_675 . ?
H6 C0aa C5 162(5) 6_675 6_675 ?
H6 C0aa C6 121(5) 6_675 . ?
H6 C0aa C6 139(7) 6_675 6_675 ?
C3 C2 C0aa 119.0(10) . . ?
C5 C2 C0aa 78.4(12) 6_675 . ?
C5 C2 C3 40.6(10) 6_675 . ?
C6 C2 C0aa 20.0(7) 6_675 . ?
C6 C2 C3 98.9(9) 6_675 . ?
C6 C2 C5 58.4(11) 6_675 6_675 ?
C2 C3 C4 119.8(8) . 6_675 ?
C5 C3 C4 69.1(10) 6_675 6_675 ?
C5 C3 C2 50.7(9) 6_675 . ?
C0aa C5 C4 138.8(14) 6_675 . ?
C2 C5 C4 161.5(16) 6_675 . ?
C2 C5 C0aa 59.7(8) 6_675 6_675 ?
C3 C5 C4 72.8(10) 6_675 . ?
C3 C5 C0aa 148.4(15) 6_675 6_675 ?
C3 C5 C2 88.7(15) 6_675 6_675 ?
C5 C5 C4 48.4(6) 6_675 . ?
C5 C5 C0aa 90.4(8) 6_675 6_675 ?
C5 C5 C2 150.1(12) 6_675 6_675 ?
C5 C5 C3 121.2(10) 6_675 6_675 ?
C6 C5 C4 118.4(10) . . ?
C6 C5 C4 92.4(10) 6_675 . ?
C6 C5 C0aa 46.4(5) 6_675 6_675 ?
C6 C5 C0aa 20.4(11) . 6_675 ?
C6 C5 C2 80.1(15) . 6_675 ?
C6 C5 C2 106.1(11) 6_675 6_675 ?
C6 C5 C3 168.8(14) . 6_675 ?
C6 C5 C3 165.2(13) 6_675 6_675 ?
C2 C6 C0aa 58(2) 6_675 6_675 ?
C2 C6 C0aa 163.2(12) 6_675 . ?
C5 C6 C0aa 55.7(7) 6_675 . ?
C5 C6 C0aa 100(3) . 6_675 ?
C5 C6 C0aa 166(3) 6_675 6_675 ?
C5 C6 C0aa 121.7(10) . . ?
C5 C6 C2 107.5(8) 6_675 6_675 ?
C5 C6 C2 41.5(6) . 6_675 ?
C6 C6 C0aa 150(2) 6_675 6_675 ?
C6 C6 C0aa 11.7(7) 6_675 . ?
C6 C6 C2 151.6(6) 6_675 6_675 ?
C6 C6 C5 110.0(6) 6_675 . ?
C6 C6 C5 44.0(5) 6_675 6_675 ?
H6 C6 C0aa 19(3) . 6_675 ?
H6 C6 C0aa 119.2(16) . . ?
H6 C6 C2 77.6(17) . 6_675 ?
H6 C6 C5 174.9(17) . 6_675 ?
H6 C6 C5 119.1(16) . . ?
C6 H6 C0aa 22(4) . 6_675 ?
V1 O2 C1 117.0(12) . 6_675 ?
C3 C1 C4 46.0(6) 6_675 . ?
O3 C1 O2 124.5(18) . 6_675 ?
C1 C1 O2 42.9(10) 6_675 6_675 ?
C1 C1 O3 167.4(13) 6_675 . ?
C0aa P1 C0aa 108.7(7) . 4_765 ?
C0aa P1 C0aa 108.7(7) 5_675 4_765 ?
C0aa P1 C0aa 108.7(7) 5_675 . ?
C6 P1 C0aa 103.8(5) 6_675 5_675 ?
C6 P1 C0aa 9.2(8) 6_675 . ?
C6 P1 C0aa 103.8(5) 6_675 4_765 ?
C6 P1 C0aa 9.2(8) 7_765 5_675 ?
C6 P1 C0aa 103.8(5) 9 5_675 ?
C6 P1 C0aa 103.8(5) 7_765 . ?
C6 P1 C0aa 9.2(8) 9 4_765 ?
C6 P1 C0aa 103.8(5) 9 . ?
C6 P1 C0aa 103.8(5) 7_765 4_765 ?
C6 P1 C6 97.9(7) 7_765 9 ?
C6 P1 C6 97.9(7) 6_675 9 ?
C6 P1 C6 97.9(7) 7_765 6_675 ?
H6 P1 C0aa 108.4(8) 6_675 4_765 ?
H6 P1 C0aa 0.5(17) 7_765 5_675 ?
H6 P1 C0aa 108.4(8) 7_765 4_765 ?
H6 P1 C0aa 108.4(8) 6_675 5_675 ?
H6 P1 C0aa 0.5(17) 9 4_765 ?
H6 P1 C0aa 108.4(8) 7_765 . ?
H6 P1 C0aa 108.4(8) 9 . ?
H6 P1 C0aa 108.4(8) 9 5_675 ?
H6 P1 C0aa 0.5(17) 6_675 . ?
H6 P1 C6 103.5(11) 6_675 9 ?
H6 P1 C6 103.5(11) 9 6_675 ?
H6 P1 C6 103.5(11) 7_765 6_675 ?
H6 P1 C6 8.7(12) 6_675 6_675 ?
H6 P1 C6 103.5(11) 7_765 9 ?
H6 P1 C6 103.5(11) 6_675 7_765 ?
H6 P1 C6 8.7(12) 7_765 7_765 ?
H6 P1 C6 103.5(11) 9 7_765 ?
H6 P1 C6 8.7(12) 9 9 ?
H6 P1 H6 108.2(15) 7_765 6_675 ?
H6 P1 H6 108.2(15) 6_675 9 ?
H6 P1 H6 108.2(15) 7_765 9 ?
C8 V1 C8 161.0(16) . 6_675 ?
C9 V1 C8 147.2(5) 20_556 6_675 ?
C9 V1 C8 147.2(5) 23_675 . ?
C9 V1 C8 147.2(5) 6_675 . ?
C9 V1 C8 36.5(4) 20_556 . ?
C9 V1 C8 36.5(4) 23_675 6_675 ?
C9 V1 C8 147.2(5) . 6_675 ?
C9 V1 C8 36.5(4) . . ?
C9 V1 C8 36.5(4) 6_675 6_675 ?
C9 V1 C9 167.4(10) . 6_675 ?
C9 V1 C9 65.6(10) 20_556 . ?
C9 V1 C9 167.4(10) 23_675 20_556 ?
C9 V1 C9 112.9(10) 20_556 6_675 ?
C9 V1 C9 65.6(10) 23_675 6_675 ?
C9 V1 C9 112.9(10) 23_675 . ?
C10 V1 C8 140.9(9) 6_675 . ?
C10 V1 C8 56.3(9) 20_556 . ?
C10 V1 C8 140.9(9) 23_675 . ?
C10 V1 C8 140.9(9) . 6_675 ?
C10 V1 C8 56.3(9) 23_675 6_675 ?
C10 V1 C8 56.3(9) . . ?
C10 V1 C8 56.3(9) 6_675 6_675 ?
C10 V1 C8 140.9(9) 20_556 6_675 ?
C10 V1 C9 36.4(4) . . ?
C10 V1 C9 131.2(9) 20_556 23_675 ?
C10 V1 C9 108.6(7) 23_675 . ?
C10 V1 C9 62.2(8) . 20_556 ?
C10 V1 C9 131.2(9) 6_675 . ?
C10 V1 C9 108.6(7) . 23_675 ?
C10 V1 C9 131.2(9) . 6_675 ?
C10 V1 C9 108.6(7) 6_675 20_556 ?
C10 V1 C9 36.4(4) 6_675 6_675 ?
C10 V1 C9 62.2(8) 6_675 23_675 ?
C10 V1 C9 62.2(8) 23_675 6_675 ?
C10 V1 C9 108.6(7) 20_556 6_675 ?
C10 V1 C9 36.4(4) 23_675 23_675 ?
C10 V1 C9 62.2(8) 20_556 . ?
C10 V1 C9 36.4(4) 20_556 20_556 ?
C10 V1 C9 131.2(9) 23_675 20_556 ?
C10 V1 C10 36.5(11) 20_556 . ?
C10 V1 C10 96.1(10) 23_675 20_556 ?
C10 V1 C10 84.8(11) 23_675 . ?
C10 V1 C10 96.1(10) . 6_675 ?
C10 V1 C10 36.5(11) 23_675 6_675 ?
C10 V1 C10 84.8(11) 20_556 6_675 ?
C8B V1 C8B 83(2) . 6_675 ?
C9B V1 C8B 102.6(11) 20_556 6_675 ?
C9B V1 C8B 102.6(11) 23_675 . ?
C9B V1 C8B 102.6(11) 6_675 . ?
C9B V1 C8B 37.0(5) 20_556 . ?
C9B V1 C8B 102.6(11) . 6_675 ?
C9B V1 C8B 37.0(5) 23_675 6_675 ?
C9B V1 C8B 37.0(5) 6_675 6_675 ?
C9B V1 C8B 37.0(5) . . ?
C9B V1 C9B 61.9(14) 20_556 . ?
C9B V1 C9B 134.3(11) . 6_675 ?
C9B V1 C9B 134.3(11) 23_675 20_556 ?
C9B V1 C9B 61.9(14) 23_675 6_675 ?
C9B V1 C9B 99.8(14) 23_675 . ?
C9B V1 C9B 99.8(14) 20_556 6_675 ?
C10B V1 C8B 138.2(11) 23_675 . ?
C10B V1 C8B 59.2(11) 20_556 . ?
C10B V1 C8B 59.2(11) 6_675 6_675 ?
C10B V1 C8B 138.2(11) . 6_675 ?
C10B V1 C8B 59.2(11) 23_675 6_675 ?
C10B V1 C8B 59.2(11) . . ?
C10B V1 C8B 138.2(11) 20_556 6_675 ?
C10B V1 C8B 138.2(11) 6_675 . ?
C10B V1 C9B 36.0(4) . . ?
C10B V1 C9B 158.5(9) 20_556 23_675 ?
C10B V1 C9B 129.6(10) 23_675 . ?
C10B V1 C9B 59.0(8) . 20_556 ?
C10B V1 C9B 158.5(9) 6_675 . ?
C10B V1 C9B 129.6(10) . 23_675 ?
C10B V1 C9B 158.5(9) . 6_675 ?
C10B V1 C9B 129.6(10) 6_675 20_556 ?
C10B V1 C9B 36.0(4) 6_675 6_675 ?
C10B V1 C9B 36.0(4) 23_675 23_675 ?
C10B V1 C9B 59.0(8) 23_675 6_675 ?
C10B V1 C9B 129.6(10) 20_556 6_675 ?
C10B V1 C9B 158.5(9) 23_675 20_556 ?
C10B V1 C9B 59.0(8) 20_556 . ?
C10B V1 C9B 36.0(4) 20_556 20_556 ?
C10B V1 C9B 59.0(8) 6_675 23_675 ?
C10B V1 C10B 33.2(11) 20_556 . ?
C10B V1 C10B 162.0(10) 23_675 20_556 ?
C10B V1 C10B 142.0(11) 20_556 6_675 ?
C10B V1 C10B 162.0(10) . 6_675 ?
C10B V1 C10B 33.2(11) 23_675 6_675 ?
C10B V1 C10B 142.0(11) 23_675 . ?
O2 V1 O2 31.8(9) 6_675 . ?
O1 O1 P1 0.0000009(3) 10_776 . ?
O1 O1 P1 179.9999991(3) 10_776 10_776 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
H6 C6 1 1.0000 0.0100 0.0001

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C8 C9 1 1
C9 C10 1 1
C8B C9B 1 1
C9B C10B 1 1
C4 C5 1 2
C0aa C2 1 2
C0aa C3 1 3
C0aa C6 1 2
C2 C4 1 3
C2 C3 1 2
C3 C4 1 2
C3 C5 1 3
C5 C0aa 1 3
C5 C6 1 2
H6 C0aa 1 4
H6 C5 1 4

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 1.4292 0.0028 0.0042
2 0.0100 1.4127 0.0097 0.0172
3 0.0100 2.4562 0.0082 0.0141
4 0.0100 2.0881 0.0012 0.0012

####################################################################### 
# 
# 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_final_a
_database_code_depnum_ccdc_archive 'CCDC 1895868'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;
_audit_creation_date             2018-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C29 H24 O3 P V'
_chemical_formula_sum            'C29 H24 O3 P V'
_chemical_formula_weight         502.43
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
V 0.31844 0.54361 10.29710 7.35110 2.07030 2.05710 6.86570 0.43850 26.89380
102.47800 1.21990001202
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.190(8)
_cell_length_b                   11.081(9)
_cell_length_c                   21.340(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.09(6)
_cell_angle_gamma                90
_cell_volume                     2391(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1734
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.66
_cell_measurement_temperature    100
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1254 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.6419.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.3956
_exptl_crystal_F_000             1042.1107
_exptl_crystal_description       'blue plate'
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15809
_diffrn_reflns_theta_full        27.1466
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.92
_diffrn_ambient_temperature      107.05
_diffrn_measured_fraction_theta_full 0.9759
_diffrn_measured_fraction_theta_max 0.9759
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                2614
_reflns_number_total             5178
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.6643
_refine_diff_density_min         -1.1034
_refine_diff_density_rms         0.1884
_refine_ls_d_res_high            0.7789
_refine_ls_d_res_low             10.5882
_refine_ls_goodness_of_fit_ref   0.8971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      0.8971
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1377P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2280
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00B(H00B), C00D(H00D), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y)
;
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_refinement_flags_posn
V1 V -0.09463(7) 0.22137(7) 0.62781(4) 0.0419(3) Uani 1.000000 .
P1 P 0.48725(11) 0.76508(12) 0.56555(5) 0.0410(3) Uani 1.000000 .
O1 O 0.4604(3) 0.7970(3) 0.49771(14) 0.0518(9) Uani 1.000000 .
O2 O 0.0415(3) 0.3361(3) 0.60179(15) 0.0479(8) Uani 1.000000 .
O3 O 0.1786(3) 0.3035(3) 0.68989(18) 0.0644(11) Uani 1.000000 .
C006 C 0.2347(4) 0.4513(4) 0.6184(2) 0.0414(11) Uani 1.000000 .
C007 C 0.1942(4) 0.5264(4) 0.5681(2) 0.0430(11) Uani 1.000000 .
H007 H 0.1102(4) 0.5141(4) 0.5442(2) 0.0516(13) Uiso 1.000000 R
C008 C 0.6587(4) 0.7363(4) 0.5895(2) 0.0406(10) Uani 1.000000 .
C009 C 0.4414(4) 0.8839(4) 0.6161(2) 0.0418(11) Uani 1.000000 .
C00A C 0.7149(4) 0.7416(4) 0.6526(2) 0.0441(11) Uani 1.000000 .
H00A H 0.6619(4) 0.7596(4) 0.6850(2) 0.0529(13) Uiso 1.000000 R
C00B C 0.2728(4) 0.6179(4) 0.5523(2) 0.0455(11) Uani 1.000000 .
H00B H 0.2431(4) 0.6692(4) 0.5177(2) 0.0546(14) Uiso 1.000000 R
C00C C 0.1473(4) 0.3554(5) 0.6398(2) 0.0467(12) Uani 1.000000 .
C00D C 0.4076(5) 1.0934(5) 0.6292(3) 0.0547(13) Uani 1.000000 .
H00D H 0.4065(5) 1.1729(5) 0.6126(3) 0.0656(16) Uiso 1.000000 R
C00E C 0.3957(4) 0.6365(4) 0.5862(2) 0.0416(11) Uani 1.000000 .
C00F C 0.4398(4) 0.9990(5) 0.5928(2) 0.0467(12) Uani 1.000000 .
H00F H 0.4611(4) 1.0133(5) 0.5513(2) 0.0561(14) Uiso 1.000000 R
C00G C 0.8476(5) 0.7205(5) 0.6670(2) 0.0497(12) Uani 1.000000 .
H00G H 0.8869(5) 0.7218(5) 0.7097(2) 0.0597(15) Uiso 1.000000 R
C00H C 0.4090(5) 0.8652(5) 0.6763(2) 0.0534(13) Uani 1.000000 .
H00H H 0.4078(5) 0.7854(5) 0.6924(2) 0.0641(15) Uiso 1.000000 R
C00I C 0.3783(5) 0.9608(6) 0.7136(3) 0.0616(15) Uani 1.000000 .
H00I H 0.3585(5) 0.9476(6) 0.7554(3) 0.0739(18) Uiso 1.000000 R
C00J C 0.3769(5) 1.0755(5) 0.6888(3) 0.0590(14) Uani 1.000000 .
H00J H 0.3546(5) 1.1423(5) 0.7133(3) 0.0708(17) Uiso 1.000000 R
C00K C 0.3582(5) 0.4673(5) 0.6509(3) 0.0626(16) Uani 1.000000 .
H00K H 0.3883(5) 0.4154(5) 0.6851(3) 0.0752(19) Uiso 1.000000 R
C00L C 0.7354(5) 0.7128(5) 0.5421(2) 0.0520(13) Uani 1.000000 .
H00L H 0.6966(5) 0.7099(5) 0.4993(2) 0.0624(15) Uiso 1.000000 R
C00M C 0.4386(5) 0.5583(5) 0.6341(3) 0.0595(15) Uani 1.000000 .
H00M H 0.5250(5) 0.5671(5) 0.6561(3) 0.0714(18) Uiso 1.000000 R
C00N C 0.8684(5) 0.6939(5) 0.5576(3) 0.0623(15) Uani 1.000000 .
H00N H 0.9226(5) 0.6781(5) 0.5253(3) 0.0747(18) Uiso 1.000000 R
C00O C 0.9236(5) 0.6976(5) 0.6199(3) 0.0617(15) Uani 1.000000 .
H00O H 1.0158(5) 0.6840(5) 0.6302(3) 0.0740(18) Uiso 1.000000 R
C00P C -0.1255(5) 0.3729(7) 0.6953(3) 0.082(2) Uani 1.000000 .
H00P H -0.0536(5) 0.4233(7) 0.7112(3) 0.099(3) Uiso 1.000000 R
C00Q C -0.2970(5) 0.2981(6) 0.6327(3) 0.0595(15) Uani 1.000000 .
H00Q H -0.3646(5) 0.2872(6) 0.5983(3) 0.0714(18) Uiso 1.000000 R
C00R C -0.2093(6) 0.3916(6) 0.6406(3) 0.0683(16) Uani 1.000000 .
H00R H -0.2066(6) 0.4584(6) 0.6128(3) 0.0820(19) Uiso 1.000000 R
C00S C -0.1635(6) 0.2690(8) 0.7228(3) 0.089(2) Uani 1.000000 .
H00S H -0.1242(6) 0.2350(8) 0.7615(3) 0.106(3) Uiso 1.000000 R
C00T C 0.0334(6) 0.0924(6) 0.5791(4) 0.080(2) Uani 1.000000 .
H00T H 0.1162(6) 0.1164(6) 0.5670(4) 0.096(2) Uiso 1.000000 R
C00U C -0.2693(5) 0.2230(6) 0.6838(3) 0.0677(16) Uani 1.000000 .
H00U H -0.3157(5) 0.1510(6) 0.6910(3) 0.0812(19) Uiso 1.000000 R
C00V C -0.0863(9) 0.1037(7) 0.5418(4) 0.094(2) Uani 1.000000 .
H00V H -0.1006(9) 0.1361(7) 0.5003(4) 0.113(3) Uiso 1.000000 R
C00W C 0.0169(7) 0.0435(6) 0.6339(4) 0.090(2) Uani 1.000000 .
H00W H 0.0852(7) 0.0271(6) 0.6673(4) 0.108(3) Uiso 1.000000 R
C00X C -0.1790(7) 0.0602(7) 0.5754(5) 0.108(3) Uani 1.000000 .
H00X H -0.2713(7) 0.0568(7) 0.5617(5) 0.129(4) Uiso 1.000000 R
C00Y C -0.1159(9) 0.0202(6) 0.6347(5) 0.114(3) Uani 1.000000 .
H00Y H -0.1565(9) -0.0153(6) 0.6679(5) 0.137(4) Uiso 1.000000 R


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
V1 O2 2.010(3) . ?
V1 C00P 2.259(6) . ?
V1 C00Q 2.245(5) . ?
V1 C00R 2.253(6) . ?
V1 C00S 2.287(6) . ?
V1 C00T 2.272(6) . ?
V1 C00U 2.263(6) . ?
V1 C00V 2.262(7) . ?
V1 C00W 2.271(7) . ?
V1 C00X 2.223(6) . ?
V1 C00Y 2.247(7) . ?
P1 O1 1.482(3) . ?
P1 C008 1.788(5) . ?
P1 C009 1.799(5) . ?
P1 C00E 1.788(5) . ?
O2 C00C 1.285(5) . ?
O3 C00C 1.220(6) . ?
C006 C007 1.381(6) . ?
C006 C00C 1.494(7) . ?
C006 C00K 1.371(6) . ?
C007 C00B 1.359(6) . ?
C008 C00A 1.397(6) . ?
C008 C00L 1.377(7) . ?
C009 C00F 1.368(7) . ?
C009 C00H 1.382(6) . ?
C00A C00G 1.369(6) . ?
C00B C00E 1.383(6) . ?
C00D C00F 1.367(7) . ?
C00D C00J 1.361(7) . ?
C00E C00M 1.370(6) . ?
C00G C00O 1.366(7) . ?
C00H C00I 1.384(8) . ?
C00I C00J 1.376(8) . ?
C00K C00M 1.373(7) . ?
C00L C00N 1.371(7) . ?
C00N C00O 1.378(7) . ?
C00P C00R 1.375(9) . ?
C00P C00S 1.371(10) . ?
C00Q C00R 1.364(8) . ?
C00Q C00U 1.373(8) . ?
C00S C00U 1.377(9) . ?
C00T C00V 1.377(9) . ?
C00T C00W 1.319(10) . ?
C00V C00X 1.345(12) . ?
C00W C00Y 1.380(10) . ?
C00X C00Y 1.417(12) . ?

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
C00P V1 O2 82.0(2) . . ?
C00Q V1 O2 116.26(19) . . ?
C00Q V1 C00P 59.21(19) . . ?
C00R V1 O2 83.68(18) . . ?
C00R V1 C00P 35.5(2) . . ?
C00R V1 C00Q 35.3(2) . . ?
C00S V1 O2 113.4(2) . . ?
C00S V1 C00P 35.1(3) . . ?
C00S V1 C00Q 59.2(2) . . ?
C00S V1 C00R 58.6(3) . . ?
C00T V1 O2 79.4(2) . . ?
C00T V1 C00P 153.2(2) . . ?
C00T V1 C00Q 147.4(2) . . ?
C00T V1 C00R 156.6(3) . . ?
C00T V1 C00S 143.8(3) . . ?
C00U V1 O2 139.08(19) . . ?
C00U V1 C00P 58.5(2) . . ?
C00U V1 C00Q 35.5(2) . . ?
C00U V1 C00R 58.4(2) . . ?
C00U V1 C00S 35.2(2) . . ?
C00U V1 C00T 141.3(3) . . ?
C00V V1 O2 92.5(3) . . ?
C00V V1 C00P 165.4(3) . . ?
C00V V1 C00Q 112.5(2) . . ?
C00V V1 C00R 130.7(3) . . ?
C00V V1 C00S 154.0(3) . . ?
C00V V1 C00T 35.4(2) . . ?
C00V V1 C00U 122.9(3) . . ?
C00W V1 O2 101.9(2) . . ?
C00W V1 C00P 135.8(3) . . ?
C00W V1 C00Q 141.5(3) . . ?
C00W V1 C00R 169.5(3) . . ?
C00W V1 C00S 110.8(3) . . ?
C00W V1 C00T 33.7(2) . . ?
C00W V1 C00U 113.4(3) . . ?
C00W V1 C00V 58.5(3) . . ?
C00X V1 O2 127.3(3) . . ?
C00X V1 C00P 147.4(3) . . ?
C00X V1 C00Q 91.6(2) . . ?
C00X V1 C00R 124.0(3) . . ?
C00X V1 C00S 119.3(4) . . ?
C00X V1 C00T 58.2(3) . . ?
C00X V1 C00U 89.5(3) . . ?
C00X V1 C00V 34.9(3) . . ?
C00X V1 C00W 59.4(3) . . ?
C00Y V1 O2 136.1(2) . . ?
C00Y V1 C00P 132.4(3) . . ?
C00Y V1 C00Q 106.1(3) . . ?
C00Y V1 C00R 140.1(3) . . ?
C00Y V1 C00S 97.4(4) . . ?
C00Y V1 C00T 58.1(3) . . ?
C00Y V1 C00U 83.4(3) . . ?
C00Y V1 C00V 59.6(4) . . ?
C00Y V1 C00W 35.6(3) . . ?
C00Y V1 C00X 37.0(3) . . ?
C008 P1 O1 112.2(2) . . ?
C009 P1 O1 112.4(2) . . ?
C009 P1 C008 106.0(2) . . ?
C00E P1 O1 113.1(2) . . ?
C00E P1 C008 108.0(2) . . ?
C00E P1 C009 104.7(2) . . ?
C00C O2 V1 119.0(3) . . ?
C00C C006 C007 122.3(4) . . ?
C00K C006 C007 118.8(4) . . ?
C00K C006 C00C 118.8(4) . . ?
C00B C007 C006 120.9(4) . . ?
C00A C008 P1 122.6(4) . . ?
C00L C008 P1 116.5(3) . . ?
C00L C008 C00A 120.9(4) . . ?
C00F C009 P1 117.2(4) . . ?
C00H C009 P1 123.9(4) . . ?
C00H C009 C00F 118.9(5) . . ?
C00G C00A C008 119.0(5) . . ?
C00E C00B C007 120.3(4) . . ?
O3 C00C O2 125.7(4) . . ?
C006 C00C O2 114.2(4) . . ?
C006 C00C O3 120.1(4) . . ?
C00J C00D C00F 121.2(5) . . ?
C00B C00E P1 117.1(3) . . ?
C00M C00E P1 124.0(3) . . ?
C00M C00E C00B 118.8(4) . . ?
C00D C00F C009 120.0(5) . . ?
C00O C00G C00A 120.0(5) . . ?
C00I C00H C009 121.2(5) . . ?
C00J C00I C00H 118.6(5) . . ?
C00I C00J C00D 120.1(5) . . ?
C00M C00K C006 120.2(5) . . ?
C00N C00L C008 119.1(5) . . ?
C00K C00M C00E 120.9(4) . . ?
C00O C00N C00L 120.1(5) . . ?
C00N C00O C00G 121.0(5) . . ?
C00R C00P V1 72.0(3) . . ?
C00S C00P V1 73.6(4) . . ?
C00S C00P C00R 108.1(5) . . ?
C00R C00Q V1 72.6(3) . . ?
C00U C00Q V1 73.0(3) . . ?
C00U C00Q C00R 107.1(5) . . ?
C00P C00R V1 72.5(3) . . ?
C00Q C00R V1 72.0(3) . . ?
C00Q C00R C00P 108.7(6) . . ?
C00P C00S V1 71.3(3) . . ?
C00U C00S V1 71.4(3) . . ?
C00U C00S C00P 107.1(5) . . ?
C00V C00T V1 71.9(4) . . ?
C00W C00T V1 73.1(4) . . ?
C00W C00T C00V 110.5(7) . . ?
C00Q C00U V1 71.6(3) . . ?
C00S C00U V1 73.4(3) . . ?
C00S C00U C00Q 109.0(6) . . ?
C00T C00V V1 72.7(4) . . ?
C00X C00V V1 71.0(4) . . ?
C00X C00V C00T 106.8(8) . . ?
C00T C00W V1 73.2(4) . . ?
C00Y C00W V1 71.2(4) . . ?
C00Y C00W C00T 108.6(7) . . ?
C00V C00X V1 74.1(4) . . ?
C00Y C00X V1 72.4(4) . . ?
C00Y C00X C00V 108.5(7) . . ?
C00W C00Y V1 73.2(4) . . ?
C00X C00Y V1 70.6(4) . . ?
C00X C00Y C00W 105.6(8) . . ?

_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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1895869'
loop_
_audit_author_name
_audit_author_address
'Guang Wu'
;UC Santa Barbara
United States of America
;
_audit_update_record             
;
2019-02-06 deposited with the CCDC.	2019-03-05 downloaded from the CCDC.
;
_audit_creation_date             2019-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'B C24 F20, C Cl2, C29 H24 O3 P V'
_chemical_formula_sum            'C54 H24 B Cl2 F20 O3 P V'
_chemical_formula_weight         1264.40
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
V 0.31844 0.54361 10.29710 7.35110 2.07030 2.05710 6.86570 0.43850 26.89380
102.47800 1.21990001202
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   25.0426(19)
_cell_length_b                   33.159(2)
_cell_length_c                   16.5246(11)
_cell_angle_alpha                90
_cell_angle_beta                 115.089(4)
_cell_angle_gamma                90
_cell_volume                     12427.1(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.24
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0550 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.8982.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.3515
_exptl_crystal_description       'red plate'
_exptl_crystal_F_000             5041.9034
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36579
_diffrn_reflns_theta_full        26.5205
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.41
_diffrn_ambient_temperature      100.12
_diffrn_measured_fraction_theta_full 0.9864
_diffrn_measured_fraction_theta_max 0.9864
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              28
_reflns_limit_h_min              -31
_reflns_limit_k_max              41
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                7822
_reflns_number_total             12740
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.6480
_refine_diff_density_min         -0.7048
_refine_diff_density_rms         0.1148
_refine_ls_d_res_high            0.7959
_refine_ls_d_res_low             14.4038
_refine_ls_goodness_of_fit_ref   0.9862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      0.9862
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+9.0839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1358
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
3. Uiso/Uaniso restraints and constraints
4.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58)
;
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_refinement_flags_posn
B1 B 0.72754(15) 0.34676(12) 0.2874(2) 0.0216(8) Uani 1.000000 .
C21 C 0.86852(17) 0.32432(13) 0.0962(3) 0.0478(11) Uani 1.000000 .
C30 C 0.45765(13) 0.23881(10) 0.4557(2) 0.0215(7) Uani 1.000000 .
C31 C 0.40759(13) 0.21122(10) 0.40624(19) 0.0205(7) Uani 1.000000 .
C32 C 0.35036(13) 0.22340(10) 0.3884(2) 0.0207(7) Uani 1.000000 .
H32 H 0.34325(13) 0.24970(10) 0.4044(2) 0.0248(8) Uiso 1.000000 R
C33 C 0.30418(13) 0.19692(10) 0.3474(2) 0.0213(7) Uani 1.000000 .
H33 H 0.26519(13) 0.20510(10) 0.3354(2) 0.0255(9) Uiso 1.000000 R
C34 C 0.31407(13) 0.15834(9) 0.32324(19) 0.0195(7) Uani 1.000000 .
C35 C 0.37175(13) 0.14715(10) 0.3397(2) 0.0242(7) Uani 1.000000 .
H35 H 0.37886(13) 0.12116(10) 0.3222(2) 0.0290(9) Uiso 1.000000 R
C36 C 0.41830(13) 0.17325(10) 0.3809(2) 0.0235(7) Uani 1.000000 .
H36 H 0.45724(13) 0.16536(10) 0.3919(2) 0.0282(9) Uiso 1.000000 R
C37 C 0.52347(16) 0.28995(14) 0.6681(2) 0.0401(10) Uani 1.000000 .
H37 H 0.48868(16) 0.30259(14) 0.6653(2) 0.0481(12) Uiso 1.000000 R
C38 C 0.57727(15) 0.30891(12) 0.6861(2) 0.0335(9) Uani 1.000000 .
H38 H 0.58553(15) 0.33682(12) 0.6979(2) 0.0402(11) Uiso 1.000000 R
C39 C 0.61697(14) 0.27943(11) 0.6837(2) 0.0282(8) Uani 1.000000 .
H39 H 0.65665(14) 0.28405(11) 0.6932(2) 0.0339(10) Uiso 1.000000 R
C40 C 0.58822(15) 0.24233(12) 0.6649(2) 0.0318(9) Uani 1.000000 .
H40 H 0.60476(15) 0.21721(12) 0.6598(2) 0.0382(10) Uiso 1.000000 R
C41 C 0.53040(15) 0.24878(13) 0.6549(2) 0.0366(9) Uani 1.000000 .
H41 H 0.50086(15) 0.22866(13) 0.6415(2) 0.0439(11) Uiso 1.000000 R
C42 C 0.53932(15) 0.29739(12) 0.4101(2) 0.0339(9) Uani 1.000000 .
H42 H 0.52152(15) 0.27974(12) 0.3605(2) 0.0407(11) Uiso 1.000000 R
C43 C 0.51185(15) 0.32938(12) 0.4304(2) 0.0355(9) Uani 1.000000 .
H43 H 0.47208(15) 0.33748(12) 0.3970(2) 0.0426(11) Uiso 1.000000 R
C44 C 0.55242(15) 0.34784(11) 0.5082(2) 0.0342(9) Uani 1.000000 .
H44 H 0.54493(15) 0.37017(11) 0.5379(2) 0.0410(11) Uiso 1.000000 R
C45 C 0.60668(14) 0.32721(12) 0.5347(2) 0.0316(9) Uani 1.000000 .
H45 H 0.64254(14) 0.33388(12) 0.5843(2) 0.0380(10) Uiso 1.000000 R
C46 C 0.59832(14) 0.29527(12) 0.4752(2) 0.0326(9) Uani 1.000000 .
H46 H 0.62692(14) 0.27581(12) 0.4781(2) 0.0392(11) Uiso 1.000000 R
C47 C 0.24823(14) 0.10042(9) 0.3719(2) 0.0237(7) Uani 1.000000 .
C48 C 0.19264(15) 0.09209(10) 0.3676(2) 0.0289(8) Uani 1.000000 .
H48 H 0.15847(15) 0.09747(10) 0.3142(2) 0.0347(10) Uiso 1.000000 R
C49 C 0.18694(17) 0.07601(11) 0.4408(3) 0.0356(9) Uani 1.000000 .
H49 H 0.14886(17) 0.07017(11) 0.4372(3) 0.0427(11) Uiso 1.000000 R
C50 C 0.23615(18) 0.06843(11) 0.5188(2) 0.0379(9) Uani 1.000000 .
H50 H 0.23190(18) 0.05781(11) 0.5692(2) 0.0455(11) Uiso 1.000000 R
C51 C 0.29202(17) 0.07628(11) 0.5240(2) 0.0361(9) Uani 1.000000 .
H51 H 0.32599(17) 0.07099(11) 0.5777(2) 0.0433(11) Uiso 1.000000 R
C52 C 0.29800(15) 0.09198(10) 0.4499(2) 0.0294(8) Uani 1.000000 .
H52 H 0.33614(15) 0.09690(10) 0.4528(2) 0.0353(10) Uiso 1.000000 R
C53 C 0.27262(13) 0.08704(10) 0.2158(2) 0.0226(7) Uani 1.000000 .
C54 C 0.28057(15) 0.09926(11) 0.1413(2) 0.0308(8) Uani 1.000000 .
H54 H 0.27638(15) 0.12688(11) 0.1244(2) 0.0370(10) Uiso 1.000000 R
C55 C 0.29463(16) 0.07102(11) 0.0915(2) 0.0358(9) Uani 1.000000 .
H55 H 0.30099(16) 0.07963(11) 0.0414(2) 0.0429(11) Uiso 1.000000 R
C56 C 0.29950(17) 0.03088(11) 0.1133(3) 0.0373(9) Uani 1.000000 .
H56 H 0.30812(17) 0.01173(11) 0.0778(3) 0.0447(11) Uiso 1.000000 R
C57 C 0.29174(19) 0.01846(11) 0.1879(3) 0.0433(10) Uani 1.000000 .
H57 H 0.29517(19) -0.00928(11) 0.2036(3) 0.0520(12) Uiso 1.000000 R
C58 C 0.27899(16) 0.04655(11) 0.2393(2) 0.0343(9) Uani 1.000000 .
H58 H 0.27458(16) 0.03802(11) 0.2911(2) 0.0411(10) Uiso 1.000000 R
C59 C 0.70807(13) 0.30219(9) 0.3112(2) 0.0193(7) Uani 1.000000 .
C60 C 0.64818(13) 0.29338(9) 0.2827(2) 0.0195(7) Uani 1.000000 .
C61 C 0.62623(12) 0.25649(10) 0.29352(19) 0.0196(7) Uani 1.000000 .
C62 C 0.66417(14) 0.22557(10) 0.3354(2) 0.0222(7) Uani 1.000000 .
C63 C 0.72376(13) 0.23220(10) 0.3652(2) 0.0222(7) Uani 1.000000 .
C64 C 0.74385(13) 0.26930(10) 0.3511(2) 0.0220(7) Uani 1.000000 .
C65 C 0.70016(13) 0.34492(10) 0.1771(2) 0.0217(7) Uani 1.000000 .
C66 C 0.64793(14) 0.36255(10) 0.1168(2) 0.0248(7) Uani 1.000000 .
C67 C 0.62445(14) 0.35639(11) 0.0260(2) 0.0273(8) Uani 1.000000 .
C68 C 0.65267(15) 0.33249(11) -0.0102(2) 0.0285(8) Uani 1.000000 .
C69 C 0.70498(14) 0.31447(10) 0.0451(2) 0.0263(8) Uani 1.000000 .
C70 C 0.72631(13) 0.32015(10) 0.1360(2) 0.0216(7) Uani 1.000000 .
C71 C 0.79930(13) 0.35585(10) 0.3360(2) 0.0213(7) Uani 1.000000 .
C72 C 0.82963(14) 0.35154(10) 0.4281(2) 0.0252(8) Uani 1.000000 .
C73 C 0.88917(14) 0.36007(11) 0.4766(2) 0.0325(9) Uani 1.000000 .
C74 C 0.92085(14) 0.37506(11) 0.4338(2) 0.0291(8) Uani 1.000000 .
C75 C 0.89288(14) 0.38080(10) 0.3435(2) 0.0275(8) Uani 1.000000 .
C76 C 0.83387(14) 0.37154(10) 0.2973(2) 0.0241(7) Uani 1.000000 .
C77 C 0.70131(13) 0.38471(10) 0.3247(2) 0.0231(7) Uani 1.000000 .
C78 C 0.67943(14) 0.38249(10) 0.3891(2) 0.0274(8) Uani 1.000000 .
C79 C 0.66228(16) 0.41531(11) 0.4223(3) 0.0348(9) Uani 1.000000 .
C80 C 0.66680(17) 0.45321(11) 0.3931(3) 0.0406(10) Uani 1.000000 .
C81 C 0.68878(16) 0.45780(11) 0.3309(3) 0.0366(9) Uani 1.000000 .
C82 C 0.70543(14) 0.42402(11) 0.2988(2) 0.0284(8) Uani 1.000000 .
Cl1 Cl 0.87950(4) 0.27178(3) 0.11394(6) 0.0402(2) Uani 1.000000 .
Cl2 Cl 0.93496(5) 0.34984(4) 0.11591(8) 0.0572(3) Uani 1.000000 .
F1 F 0.60769(7) 0.32247(6) 0.24253(12) 0.0273(4) Uani 1.000000 .
F2 F 0.56752(7) 0.25073(6) 0.26272(12) 0.0265(4) Uani 1.000000 .
F3 F 0.64364(8) 0.18973(6) 0.34624(12) 0.0292(4) Uani 1.000000 .
F4 F 0.76208(8) 0.20233(6) 0.40613(13) 0.0333(5) Uani 1.000000 .
F5 F 0.80326(7) 0.27183(6) 0.38009(13) 0.0309(5) Uani 1.000000 .
F6 F 0.61651(8) 0.38698(6) 0.14553(13) 0.0309(5) Uani 1.000000 .
F7 F 0.57264(8) 0.37402(7) -0.02749(13) 0.0398(5) Uani 1.000000 .
F8 F 0.62976(9) 0.32621(6) -0.09909(12) 0.0395(5) Uani 1.000000 .
F9 F 0.73404(9) 0.29081(6) 0.01156(13) 0.0380(5) Uani 1.000000 .
F10 F 0.77571(7) 0.29922(6) 0.18759(12) 0.0272(4) Uani 1.000000 .
F11 F 0.80024(8) 0.33825(6) 0.47527(12) 0.0313(5) Uani 1.000000 .
F12 F 0.91491(8) 0.35498(7) 0.56571(13) 0.0458(6) Uani 1.000000 .
F13 F 0.97800(8) 0.38475(7) 0.47973(15) 0.0452(6) Uani 1.000000 .
F14 F 0.92363(8) 0.39640(7) 0.30062(14) 0.0417(6) Uani 1.000000 .
F15 F 0.81099(8) 0.37980(6) 0.20890(12) 0.0291(4) Uani 1.000000 .
F16 F 0.67496(8) 0.34666(6) 0.42459(13) 0.0317(5) Uani 1.000000 .
F17 F 0.64136(10) 0.41045(7) 0.48434(16) 0.0508(6) Uani 1.000000 .
F18 F 0.65047(12) 0.48568(7) 0.42747(19) 0.0628(7) Uani 1.000000 .
F19 F 0.69426(11) 0.49495(6) 0.30255(18) 0.0533(6) Uani 1.000000 .
F20 F 0.72776(8) 0.43065(6) 0.23860(13) 0.0339(5) Uani 1.000000 .
O1 O 0.19658(9) 0.14584(7) 0.22118(15) 0.0277(5) Uani 1.000000 .
O2 O 0.44911(9) 0.27382(7) 0.47977(14) 0.0221(5) Uani 1.000000 .
O3 O 0.51071(9) 0.22843(7) 0.47769(14) 0.0266(5) Uani 1.000000 .
P1 P 0.25204(3) 0.12415(3) 0.27644(5) 0.02103(19) Uani 1.000000 .
V1 V 0.53950(2) 0.282955(17) 0.54425(3) 0.02129(14) Uani 1.000000 .


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 C59 1.655(5) . ?
B1 C65 1.654(5) . ?
B1 C71 1.656(4) . ?
B1 C77 1.654(5) . ?
C21 Cl1 1.769(4) . ?
C21 Cl2 1.769(4) . ?
C30 C31 1.486(4) . ?
C30 O2 1.275(4) . ?
C30 O3 1.267(4) . ?
C30 V1 2.438(3) . ?
C31 C32 1.395(4) . ?
C31 C36 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(4) . ?
C34 C35 1.402(4) . ?
C34 P1 1.811(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.400(5) . ?
C37 C41 1.404(6) . ?
C37 V1 2.258(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.407(5) . ?
C38 V1 2.291(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(5) . ?
C39 V1 2.301(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(5) . ?
C40 V1 2.284(3) . ?
C41 H41 0.9500 . ?
C41 V1 2.244(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(5) . ?
C42 C46 1.414(5) . ?
C42 V1 2.266(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.398(5) . ?
C43 V1 2.299(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.415(5) . ?
C44 V1 2.292(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.399(5) . ?
C45 V1 2.288(3) . ?
C46 H46 0.9500 . ?
C46 V1 2.250(3) . ?
C47 C48 1.391(5) . ?
C47 C52 1.390(4) . ?
C47 P1 1.801(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.389(5) . ?
C53 C58 1.388(5) . ?
C53 P1 1.795(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.399(4) . ?
C59 C64 1.388(4) . ?
C60 C61 1.384(4) . ?
C60 F1 1.352(3) . ?
C61 C62 1.369(4) . ?
C61 F2 1.350(3) . ?
C62 C63 1.376(4) . ?
C62 F3 1.337(4) . ?
C63 C64 1.386(4) . ?
C63 F4 1.345(3) . ?
C64 F5 1.358(3) . ?
C65 C66 1.393(4) . ?
C65 C70 1.393(4) . ?
C66 C67 1.375(5) . ?
C66 F6 1.348(4) . ?
C67 C68 1.358(5) . ?
C67 F7 1.354(4) . ?
C68 C69 1.376(5) . ?
C68 F8 1.348(4) . ?
C69 C70 1.376(4) . ?
C69 F9 1.340(4) . ?
C70 F10 1.358(3) . ?
C71 C72 1.390(4) . ?
C71 C76 1.378(4) . ?
C72 C73 1.390(4) . ?
C72 F11 1.353(4) . ?
C73 C74 1.361(5) . ?
C73 F12 1.344(4) . ?
C74 C75 1.366(5) . ?
C74 F13 1.344(4) . ?
C75 C76 1.380(4) . ?
C75 F14 1.352(4) . ?
C76 F15 1.352(3) . ?
C77 C78 1.391(5) . ?
C77 C82 1.389(5) . ?
C78 C79 1.367(5) . ?
C78 F16 1.350(4) . ?
C79 C80 1.368(5) . ?
C79 F17 1.345(4) . ?
C80 C81 1.365(5) . ?
C80 F18 1.359(4) . ?
C81 C82 1.377(5) . ?
C81 F19 1.345(4) . ?
C82 F20 1.350(4) . ?
O1 P1 1.485(2) . ?
O2 V1 2.075(2) . ?
O3 V1 2.080(2) . ?

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
C65 B1 C59 101.7(3) . . ?
C71 B1 C59 114.6(3) . . ?
C71 B1 C65 113.5(3) . . ?
C77 B1 C59 112.8(3) . . ?
C77 B1 C65 113.2(3) . . ?
C77 B1 C71 101.6(3) . . ?
Cl2 C21 Cl1 111.9(2) . . ?
O2 C30 C31 121.2(3) . . ?
O3 C30 C31 121.9(3) . . ?
O3 C30 O2 116.9(3) . . ?
V1 C30 C31 176.9(2) . . ?
V1 C30 O2 58.34(15) . . ?
V1 C30 O3 58.57(16) . . ?
C32 C31 C30 119.3(3) . . ?
C36 C31 C30 119.9(3) . . ?
C36 C31 C32 120.7(3) . . ?
H32 C32 C31 120.27(18) . . ?
C33 C32 C31 119.5(3) . . ?
C33 C32 H32 120.27(19) . . ?
H33 C33 C32 119.62(19) . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.62(17) . . ?
C35 C34 C33 118.8(3) . . ?
P1 C34 C33 118.2(2) . . ?
P1 C34 C35 123.0(2) . . ?
H35 C35 C34 119.47(19) . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35 119.47(19) . . ?
C35 C36 C31 119.2(3) . . ?
H36 C36 C31 120.41(17) . . ?
H36 C36 C35 120.41(19) . . ?
C38 C37 H37 126.3(2) . . ?
C41 C37 H37 126.3(2) . . ?
C41 C37 C38 107.4(3) . . ?
V1 C37 H37 120.85(10) . . ?
V1 C37 C38 73.4(2) . . ?
V1 C37 C41 71.3(2) . . ?
H38 C38 C37 126.0(2) . . ?
C39 C38 C37 108.0(3) . . ?
C39 C38 H38 126.0(2) . . ?
V1 C38 C37 70.8(2) . . ?
V1 C38 H38 122.36(10) . . ?
V1 C38 C39 72.55(19) . . ?
H39 C39 C38 125.8(2) . . ?
C40 C39 C38 108.4(3) . . ?
C40 C39 H39 125.8(2) . . ?
V1 C39 C38 71.77(18) . . ?
V1 C39 H39 122.45(9) . . ?
V1 C39 C40 71.63(18) . . ?
H40 C40 C39 126.2(2) . . ?
C41 C40 C39 107.6(4) . . ?
C41 C40 H40 126.2(2) . . ?
V1 C40 C39 73.02(19) . . ?
V1 C40 H40 122.07(10) . . ?
V1 C40 C41 70.4(2) . . ?
C40 C41 C37 108.6(3) . . ?
H41 C41 C37 125.7(2) . . ?
H41 C41 C40 125.7(2) . . ?
V1 C41 C37 72.4(2) . . ?
V1 C41 C40 73.5(2) . . ?
V1 C41 H41 120.18(9) . . ?
C43 C42 H42 125.6(2) . . ?
C46 C42 H42 125.6(2) . . ?
C46 C42 C43 108.7(3) . . ?
V1 C42 H42 121.23(9) . . ?
V1 C42 C43 73.7(2) . . ?
V1 C42 C46 71.13(19) . . ?
H43 C43 C42 125.8(2) . . ?
C44 C43 C42 108.5(3) . . ?
C44 C43 H43 125.8(2) . . ?
V1 C43 C42 71.1(2) . . ?
V1 C43 H43 122.80(9) . . ?
V1 C43 C44 72.0(2) . . ?
H44 C44 C43 126.2(2) . . ?
C45 C44 C43 107.5(3) . . ?
C45 C44 H44 126.2(2) . . ?
V1 C44 C43 72.6(2) . . ?
V1 C44 H44 121.13(10) . . ?
V1 C44 C45 71.8(2) . . ?
H45 C45 C44 126.0(2) . . ?
C46 C45 C44 108.1(3) . . ?
C46 C45 H45 126.0(2) . . ?
V1 C45 C44 72.17(19) . . ?
V1 C45 H45 122.95(8) . . ?
V1 C45 C46 70.58(19) . . ?
C45 C46 C42 107.1(3) . . ?
H46 C46 C42 126.5(2) . . ?
H46 C46 C45 126.5(2) . . ?
V1 C46 C42 72.40(19) . . ?
V1 C46 C45 73.51(19) . . ?
V1 C46 H46 119.56(10) . . ?
C52 C47 C48 119.5(3) . . ?
P1 C47 C48 117.7(3) . . ?
P1 C47 C52 122.7(3) . . ?
H48 C48 C47 119.9(2) . . ?
C49 C48 C47 120.2(3) . . ?
C49 C48 H48 119.9(2) . . ?
H49 C49 C48 119.8(2) . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8(2) . . ?
H50 C50 C49 120.0(2) . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 120.0(2) . . ?
H51 C51 C50 120.1(2) . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.1(2) . . ?
C51 C52 C47 120.1(3) . . ?
H52 C52 C47 120.0(2) . . ?
H52 C52 C51 120.0(2) . . ?
C58 C53 C54 119.2(3) . . ?
P1 C53 C54 118.6(3) . . ?
P1 C53 C58 122.2(3) . . ?
H54 C54 C53 120.1(2) . . ?
C55 C54 C53 119.8(3) . . ?
C55 C54 H54 120.1(2) . . ?
H55 C55 C54 119.5(2) . . ?
C56 C55 C54 121.0(3) . . ?
C56 C55 H55 119.5(2) . . ?
H56 C56 C55 120.3(2) . . ?
C57 C56 C55 119.5(4) . . ?
C57 C56 H56 120.3(2) . . ?
H57 C57 C56 120.0(2) . . ?
C58 C57 C56 120.0(4) . . ?
C58 C57 H57 120.0(2) . . ?
C57 C58 C53 120.4(3) . . ?
H58 C58 C53 119.8(2) . . ?
H58 C58 C57 119.8(2) . . ?
C60 C59 B1 119.2(3) . . ?
C64 C59 B1 128.2(3) . . ?
C64 C59 C60 112.3(3) . . ?
C61 C60 C59 124.7(3) . . ?
F1 C60 C59 119.3(3) . . ?
F1 C60 C61 116.0(3) . . ?
C62 C61 C60 119.9(3) . . ?
F2 C61 C60 120.3(3) . . ?
F2 C61 C62 119.7(3) . . ?
C63 C62 C61 118.4(3) . . ?
F3 C62 C61 120.6(3) . . ?
F3 C62 C63 120.9(3) . . ?
C64 C63 C62 119.8(3) . . ?
F4 C63 C62 119.8(3) . . ?
F4 C63 C64 120.4(3) . . ?
C63 C64 C59 124.8(3) . . ?
F5 C64 C59 120.6(3) . . ?
F5 C64 C63 114.6(3) . . ?
C66 C65 B1 126.7(3) . . ?
C70 C65 B1 119.9(3) . . ?
C70 C65 C66 113.1(3) . . ?
C67 C66 C65 123.7(3) . . ?
F6 C66 C65 120.8(3) . . ?
F6 C66 C67 115.5(3) . . ?
C68 C67 C66 120.4(3) . . ?
F7 C67 C66 119.8(3) . . ?
F7 C67 C68 119.8(3) . . ?
C69 C68 C67 119.2(3) . . ?
F8 C68 C67 120.7(3) . . ?
F8 C68 C69 120.2(3) . . ?
C70 C69 C68 119.0(3) . . ?
F9 C69 C68 120.7(3) . . ?
F9 C69 C70 120.3(3) . . ?
C69 C70 C65 124.5(3) . . ?
F10 C70 C65 119.1(3) . . ?
F10 C70 C69 116.4(3) . . ?
C72 C71 B1 119.3(3) . . ?
C76 C71 B1 127.6(3) . . ?
C76 C71 C72 112.8(3) . . ?
C73 C72 C71 124.4(3) . . ?
F11 C72 C71 119.1(3) . . ?
F11 C72 C73 116.5(3) . . ?
C74 C73 C72 119.6(3) . . ?
F12 C73 C72 120.3(3) . . ?
F12 C73 C74 120.0(3) . . ?
C75 C74 C73 118.4(3) . . ?
F13 C74 C73 120.7(3) . . ?
F13 C74 C75 120.9(3) . . ?
C76 C75 C74 120.4(3) . . ?
F14 C75 C74 119.0(3) . . ?
F14 C75 C76 120.6(3) . . ?
C75 C76 C71 124.3(3) . . ?
F15 C76 C71 121.1(3) . . ?
F15 C76 C75 114.7(3) . . ?
C78 C77 B1 126.3(3) . . ?
C82 C77 B1 120.4(3) . . ?
C82 C77 C78 112.9(3) . . ?
C79 C78 C77 123.9(3) . . ?
F16 C78 C77 120.7(3) . . ?
F16 C78 C79 115.4(3) . . ?
C80 C79 C78 120.2(3) . . ?
F17 C79 C78 120.0(3) . . ?
F17 C79 C80 119.7(3) . . ?
C81 C80 C79 119.2(3) . . ?
F18 C80 C79 119.8(3) . . ?
F18 C80 C81 121.0(3) . . ?
C82 C81 C80 118.9(3) . . ?
F19 C81 C80 119.8(3) . . ?
F19 C81 C82 121.2(3) . . ?
C81 C82 C77 124.8(3) . . ?
F20 C82 C77 119.2(3) . . ?
F20 C82 C81 116.0(3) . . ?
V1 O2 C30 90.13(17) . . ?
V1 O3 C30 90.10(19) . . ?
C47 P1 C34 104.72(14) . . ?
C53 P1 C34 105.67(14) . . ?
C53 P1 C47 108.89(15) . . ?
O1 P1 C34 111.64(14) . . ?
O1 P1 C47 111.54(14) . . ?
O1 P1 C53 113.82(14) . . ?
C37 V1 C30 100.27(12) . . ?
C38 V1 C30 135.81(12) . . ?
C38 V1 C37 35.83(13) . . ?
C39 V1 C30 135.06(12) . . ?
C39 V1 C37 59.75(13) . . ?
C39 V1 C38 35.68(12) . . ?
C40 V1 C30 99.89(12) . . ?
C40 V1 C37 60.25(14) . . ?
C40 V1 C38 59.50(14) . . ?
C40 V1 C39 35.35(12) . . ?
C41 V1 C30 80.55(12) . . ?
C41 V1 C37 36.35(14) . . ?
C41 V1 C38 59.76(14) . . ?
C41 V1 C39 59.48(12) . . ?
C41 V1 C40 36.08(13) . . ?
C42 V1 C30 83.53(11) . . ?
C42 V1 C37 159.63(16) . . ?
C42 V1 C38 138.60(13) . . ?
C42 V1 C39 129.89(12) . . ?
C42 V1 C40 139.23(14) . . ?
C42 V1 C41 160.97(15) . . ?
C43 V1 C30 91.49(12) . . ?
C43 V1 C37 124.44(16) . . ?
C43 V1 C38 115.86(14) . . ?
C43 V1 C39 133.39(13) . . ?
C43 V1 C40 166.79(12) . . ?
C43 V1 C41 154.96(14) . . ?
C43 V1 C42 35.19(13) . . ?
C44 V1 C30 125.68(12) . . ?
C44 V1 C37 103.78(15) . . ?
C44 V1 C38 82.57(14) . . ?
C44 V1 C39 98.97(13) . . ?
C44 V1 C40 134.32(13) . . ?
C44 V1 C41 139.50(15) . . ?
C44 V1 C42 59.29(14) . . ?
C44 V1 C43 35.45(13) . . ?
C45 V1 C30 143.10(11) . . ?
C45 V1 C37 114.52(14) . . ?
C45 V1 C38 80.37(13) . . ?
C45 V1 C39 76.65(12) . . ?
C45 V1 C40 107.59(12) . . ?
C45 V1 C41 135.39(12) . . ?
C45 V1 C42 59.58(12) . . ?
C45 V1 C43 59.28(12) . . ?
C45 V1 C44 35.99(13) . . ?
C46 V1 C30 111.67(12) . . ?
C46 V1 C37 147.88(13) . . ?
C46 V1 C38 112.05(13) . . ?
C46 V1 C39 93.52(12) . . ?
C46 V1 C40 109.10(13) . . ?
C46 V1 C41 145.03(14) . . ?
C46 V1 C42 36.48(12) . . ?
C46 V1 C43 59.88(13) . . ?
C46 V1 C44 60.19(14) . . ?
C46 V1 C45 35.91(13) . . ?
O2 V1 C30 31.52(9) . . ?
O2 V1 C37 84.60(11) . . ?
O2 V1 C38 117.87(11) . . ?
O2 V1 C39 141.24(11) . . ?
O2 V1 C40 115.14(11) . . ?
O2 V1 C41 83.06(11) . . ?
O2 V1 C42 88.81(10) . . ?
O2 V1 C43 78.06(10) . . ?
O2 V1 C44 104.31(11) . . ?
O2 V1 C45 137.08(11) . . ?
O2 V1 C46 124.92(11) . . ?
O3 V1 C30 31.33(9) . . ?
O3 V1 C37 114.42(13) . . ?
O3 V1 C38 140.15(12) . . ?
O3 V1 C39 116.19(11) . . ?
O3 V1 C40 83.45(11) . . ?
O3 V1 C41 81.94(12) . . ?
O3 V1 C42 79.04(12) . . ?
O3 V1 C43 103.45(12) . . ?
O3 V1 C44 137.24(12) . . ?
O3 V1 C45 128.42(11) . . ?
O3 V1 C46 92.54(12) . . ?
O3 V1 O2 62.84(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.741 814.5 265.1 ?
2 0.000 0.500 -0.352 848.1 264.2 ?
3 0.500 0.000 -0.533 848.1 264.2 ?
4 0.500 0.500 -0.937 814.5 265.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
