# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_230829e_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2345855'
loop_
_audit_author_name
_audit_author_address
EtBox
;Fudan University
China
;
_audit_update_record             
;
2024-04-05 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2023-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(F6 P), C32 H32 N4 O2, C5 H9 N O'
_chemical_formula_sum            'C H F N O P0.50'
_chemical_formula_weight         77.51
_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 0.0137 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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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'

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

_cell_length_a                   11.3852(10)
_cell_length_b                   13.1780(11)
_cell_length_c                   15.2657(12)
_cell_angle_alpha                91.744(3)
_cell_angle_beta                 98.700(2)
_cell_angle_gamma                96.019(3)
_cell_volume                     2249.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      48.175
_cell_measurement_theta_min      3.438
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1376 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.7620.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             77
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20925
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        48.259
_diffrn_reflns_theta_max         48.259
_diffrn_reflns_theta_min         2.937
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.1992435
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4425
_reflns_number_total             6396
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.1062
_refine_ls_restrained_S_all      1.046
_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)+(0.1844P)²+13.3386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2888
_refine_ls_wR_factor_ref         0.3325
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N00J-H00C
 0.9 with sigma of 0.02
 N00J-H00D
 0.75 with sigma of 0.02
 H00C-N00J
 0.9 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C015) \\sim Ueq, Uanis(C01H) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C00X(H00E,H00F), C017(H01A,H01B), C018(H01C,H01D), C019(H01E,H01F), C01E(H01K,
 H01L), C01H(H01O,H01P), C01M(H01R,H01S), C01O(H01T,H01U), C01P(H01V,H01W)
4.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00S(H00S), C00W(H00W), C00Z(H00Z), C011(H011),
 C013(H013), C014(H014), C016(H016), C01A(H01G), C01B(H01H), C01C(H01I),
 C01D(H01J), C01F(H01M), C01G(H01N), C01I(H01Q)
4.c Idealised Me refined as rotating group:
 C01Q(H01X,H01Y,H)
;
_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
P001 P 0.25128(16) 0.01836(13) 0.50778(12) 0.0346(5) Uani 1 1 d . . . . .
F002 F 0.1198(3) -0.0404(3) 0.5269(3) 0.0364(9) Uani 1 1 d . . . . .
F003 F 0.3820(3) 0.0779(3) 0.4895(3) 0.0378(9) Uani 1 1 d . . . . .
F004 F 0.1934(3) 0.1336(3) 0.5055(2) 0.0366(9) Uani 1 1 d . . . . .
F005 F 0.2954(3) 0.0373(3) 0.6179(2) 0.0382(9) Uani 1 1 d . . . . .
F006 F 0.2056(3) 0.0006(3) 0.3975(2) 0.0393(10) Uani 1 1 d . . . . .
F007 F 0.3091(3) -0.0954(3) 0.5103(3) 0.0375(9) Uani 1 1 d . . . . .
P008 P 1.0807(4) 0.7739(3) 0.0835(3) 0.1087(12) Uani 1 1 d . . . . .
O009 O 0.7303(4) 0.3336(3) 0.6198(3) 0.0306(10) Uani 1 1 d . . . . .
O00A O 0.9298(4) 0.6721(3) 0.4156(3) 0.0302(10) Uani 1 1 d . . . . .
F00D F 1.1122(5) 0.8746(4) 0.1582(3) 0.0714(15) Uani 1 1 d . . . . .
F00E F 0.9404(5) 0.7740(4) 0.0905(3) 0.0663(14) Uani 1 1 d . . . . .
N00F N 0.7659(5) 0.1631(4) 0.1716(3) 0.0314(13) Uani 1 1 d . . . . .
F00G F 1.0745(5) 0.8460(4) 0.0060(3) 0.0708(15) Uani 1 1 d . . . . .
N00H N 0.8292(5) 0.8384(4) 0.8589(4) 0.0344(13) Uani 1 1 d . . . . .
N00I N 0.9649(6) 0.8831(5) 0.3728(5) 0.0362(15) Uani 1 1 d . . . . .
H00A H 0.917(7) 0.903(6) 0.329(6) 0.043 Uiso 1 1 d . U . . .
H00B H 0.994(8) 0.920(7) 0.393(6) 0.043 Uiso 1 1 d . U . . .
N00J N 0.5643(6) 0.1542(5) 0.6259(4) 0.0354(13) Uani 1 1 d D . . . .
C00K C 0.8526(5) 0.5531(4) 0.5086(4) 0.0224(13) Uani 1 1 d . . . . .
C00L C 0.8388(5) 0.3949(5) 0.3779(4) 0.0249(14) Uani 1 1 d . . . . .
C00M C 0.8801(5) 0.4968(5) 0.3610(4) 0.0266(14) Uani 1 1 d . . . . .
H00M H 0.901824 0.512279 0.304785 0.032 Uiso 1 1 calc R U . . .
C00N C 0.8041(5) 0.3733(5) 0.4582(4) 0.0264(14) Uani 1 1 d . . . . .
H00N H 0.775769 0.305228 0.469288 0.032 Uiso 1 1 calc R U . . .
O00O O 0.5606(6) 0.5288(5) 0.3955(4) 0.0653(17) Uani 1 1 d . . . . .
C00P C 0.8105(5) 0.4527(5) 0.5251(4) 0.0236(13) Uani 1 1 d . . . . .
C00Q C 0.8249(5) 0.3133(5) 0.3075(4) 0.0278(14) Uani 1 1 d . . . . .
C00S C 0.8615(5) 0.6328(5) 0.5754(4) 0.0267(14) Uani 1 1 d . . . . .
H00S H 0.890768 0.700614 0.564289 0.032 Uiso 1 1 calc R U . . .
C00T C 0.8271(6) 0.6105(5) 0.6564(4) 0.0273(14) Uani 1 1 d . . . . .
C00U C 0.7730(5) 0.4326(5) 0.6093(4) 0.0264(14) Uani 1 1 d . . . . .
C00V C 0.8888(5) 0.5728(5) 0.4258(4) 0.0250(13) Uani 1 1 d . . . . .
C00W C 0.7814(5) 0.5102(5) 0.6724(4) 0.0290(14) Uani 1 1 d . . . . .
H00W H 0.756003 0.496321 0.727719 0.035 Uiso 1 1 calc R U . . .
C00X C 0.6787(6) 0.3131(5) 0.6985(4) 0.0329(15) Uani 1 1 d . . . . .
H00E H 0.605684 0.348038 0.697338 0.040 Uiso 1 1 calc R U . . .
H00F H 0.736233 0.339615 0.751512 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.8356(6) 0.6918(5) 0.7268(4) 0.0309(15) Uani 1 1 d . . . . .
C00Z C 0.8285(6) 0.7941(5) 0.7079(4) 0.0350(16) Uani 1 1 d . . . . .
H00Z H 0.826047 0.814470 0.648515 0.042 Uiso 1 1 calc R U . . .
C010 C 0.4264(6) 0.9148(5) 0.9108(4) 0.0305(15) Uani 1 1 d . . . . .
C011 C 0.8241(6) 0.3363(5) 0.2189(4) 0.0346(16) Uani 1 1 d . . . . .
H011 H 0.843953 0.404718 0.203906 0.042 Uiso 1 1 calc R U . . .
N012 N 0.4995(6) 0.3667(5) 0.3412(5) 0.0546(18) Uani 1 1 d . . . . .
C013 C 0.8063(6) 0.2100(5) 0.3250(4) 0.0326(15) Uani 1 1 d . . . . .
H013 H 0.814996 0.189957 0.384660 0.039 Uiso 1 1 calc R U . . .
C014 C 0.8465(7) 0.6687(5) 0.8155(5) 0.0388(17) Uani 1 1 d . . . . .
H014 H 0.855963 0.600696 0.831739 0.047 Uiso 1 1 calc R U . . .
C015 C 0.6738(6) 0.9152(5) 0.9250(4) 0.0320(15) Uani 1 1 d . U . . .
C016 C 0.7755(6) 0.1364(5) 0.2565(4) 0.0360(16) Uani 1 1 d . . . . .
H016 H 0.760913 0.066553 0.269487 0.043 Uiso 1 1 calc R U . . .
C017 C 1.0397(6) 0.8026(5) 0.3507(5) 0.0316(15) Uani 1 1 d . . . . .
H01A H 1.105381 0.798619 0.400544 0.038 Uiso 1 1 calc R U . . .
H01B H 1.075773 0.821234 0.297522 0.038 Uiso 1 1 calc R U . . .
C018 C 0.6482(6) 0.2006(5) 0.7032(4) 0.0327(15) Uani 1 1 d . . . . .
H01C H 0.722775 0.167227 0.708098 0.039 Uiso 1 1 calc R U . . .
H01D H 0.612647 0.187257 0.757587 0.039 Uiso 1 1 calc R U . . .
C019 C 0.9674(6) 0.7005(5) 0.3333(4) 0.0320(15) Uani 1 1 d . . . . .
H01E H 0.897147 0.704563 0.287199 0.038 Uiso 1 1 calc R U . . .
H01F H 1.016360 0.649445 0.312706 0.038 Uiso 1 1 calc R U . . .
C01A C 0.8439(6) 0.7429(5) 0.8805(4) 0.0367(16) Uani 1 1 d . . . . .
H01G H 0.852534 0.725840 0.941013 0.044 Uiso 1 1 calc R U . . .
C01B C 0.8249(6) 0.8657(5) 0.7748(4) 0.0352(16) Uani 1 1 d . . . . .
H01H H 0.819360 0.935022 0.761212 0.042 Uiso 1 1 calc R U . . .
C01C C 0.6150(7) 0.9863(5) 0.8746(4) 0.0368(16) Uani 1 1 d . . . . .
H01I H 0.659239 1.035261 0.844425 0.044 Uiso 1 1 calc R U . . .
C01D C 0.4850(7) 0.8447(5) 0.9624(4) 0.0369(16) Uani 1 1 d . . . . .
H01J H 0.440925 0.796592 0.993437 0.044 Uiso 1 1 calc R U . . .
C01E C 0.7092(6) 0.0870(5) 0.0987(4) 0.0330(16) Uani 1 1 d . . . . .
H01K H 0.732694 0.018381 0.112705 0.040 Uiso 1 1 calc R U . . .
H01L H 0.736561 0.106164 0.042248 0.040 Uiso 1 1 calc R U . . .
C01F C 0.7948(7) 0.2601(5) 0.1529(5) 0.0392(17) Uani 1 1 d . . . . .
H01M H 0.795075 0.276879 0.092828 0.047 Uiso 1 1 calc R U . . .
C01G C 0.4928(6) 0.9858(5) 0.8682(4) 0.0359(16) Uani 1 1 d . . . . .
H01N H 0.453780 1.035088 0.834013 0.043 Uiso 1 1 calc R U . . .
C01H C 0.8076(6) 0.9135(6) 0.9300(5) 0.0379(16) Uani 1 1 d . U . . .
H01O H 0.845867 0.982423 0.920641 0.045 Uiso 1 1 calc R U . . .
H01P H 0.842483 0.892518 0.989186 0.045 Uiso 1 1 calc R U . . .
C01I C 0.6085(7) 0.8450(5) 0.9686(4) 0.0382(17) Uani 1 1 d . . . . .
H01Q H 0.647925 0.796210 1.003148 0.046 Uiso 1 1 calc R U . . .
C01J C 0.5412(6) 0.4627(6) 0.3308(5) 0.0419(18) Uani 1 1 d . . . . .
F01K F 1.0933(7) 0.6935(6) 0.1582(5) 0.111(2) Uani 1 1 d . . . . .
C01M C 0.4911(8) 0.3007(7) 0.2622(6) 0.055(2) Uani 1 1 d . . . . .
H01R H 0.413476 0.257257 0.250344 0.066 Uiso 1 1 calc R U . . .
H01S H 0.556916 0.256705 0.266979 0.066 Uiso 1 1 calc R U . . .
F01N F 1.2255(7) 0.7675(7) 0.0779(6) 0.124(3) Uani 1 1 d . . . . .
C01O C 0.5596(8) 0.4812(7) 0.2408(6) 0.058(2) Uani 1 1 d . . . . .
H01T H 0.645954 0.493700 0.237097 0.070 Uiso 1 1 calc R U . . .
H01U H 0.520101 0.540924 0.218710 0.070 Uiso 1 1 calc R U . . .
C01P C 0.5026(9) 0.3829(7) 0.1874(6) 0.063(2) Uani 1 1 d . . . . .
H01V H 0.554343 0.361527 0.145160 0.076 Uiso 1 1 calc R U . . .
H01W H 0.423188 0.392356 0.154135 0.076 Uiso 1 1 calc R U . . .
C01Q C 0.4803(9) 0.3205(7) 0.4218(7) 0.067(3) Uani 1 1 d . . . . .
H01X H 0.533149 0.266663 0.433418 0.100 Uiso 1 1 calc R U . . .
H01Y H 0.396866 0.290677 0.416504 0.100 Uiso 1 1 calc R U . . .
H H 0.497802 0.372210 0.470817 0.100 Uiso 1 1 calc R U . . .
F01R F 1.0490(9) 0.6695(8) 0.0069(6) 0.143(3) Uani 1 1 d . . . . .
H00C H 0.604(5) 0.151(5) 0.580(3) 0.019(16) Uiso 1 1 d D . . . .
H00D H 0.514(4) 0.186(4) 0.616(4) 0.016(18) Uiso 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
P001 F002 1.682(4) . ?
P001 F003 1.674(4) . ?
P001 F004 1.717(4) . ?
P001 F005 1.683(4) . ?
P001 F006 1.687(4) . ?
P001 F007 1.698(4) . ?
P008 F00D 1.696(7) . ?
P008 F00E 1.617(6) . ?
P008 F00G 1.537(7) . ?
P008 F01K 1.581(9) . ?
P008 F01N 1.673(9) . ?
P008 F01R 1.749(10) . ?
O009 C00U 1.366(8) . ?
O009 C00X 1.435(8) . ?
O00A C00V 1.364(7) . ?
O00A C019 1.435(8) . ?
N00F C016 1.345(9) . ?
N00F C01E 1.497(7) . ?
N00F C01F 1.336(9) . ?
N00H C01A 1.332(9) . ?
N00H C01B 1.338(9) . ?
N00H C01H 1.511(8) . ?
N00I H00A 0.86(9) . ?
N00I H00B 0.60(9) . ?
N00I C017 1.490(9) . ?
N00J C018 1.474(9) . ?
N00J H00C 0.891(14) . ?
N00J H00D 0.75(2) . ?
C00K C00P 1.403(9) . ?
C00K C00S 1.425(8) . ?
C00K C00V 1.411(9) . ?
C00L C00M 1.419(9) . ?
C00L C00N 1.373(9) . ?
C00L C00Q 1.476(8) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.371(9) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.429(8) . ?
O00O C01J 1.275(9) . ?
C00P C00U 1.438(9) . ?
C00Q C011 1.394(9) . ?
C00Q C013 1.396(9) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.384(9) . ?
C00T C00W 1.411(9) . ?
C00T C00Y 1.479(9) . ?
C00U C00W 1.369(9) . ?
C00W H00W 0.9500 . ?
C00X H00E 0.9900 . ?
C00X H00F 0.9900 . ?
C00X C018 1.494(9) . ?
C00Y C00Z 1.395(10) . ?
C00Y C014 1.388(10) . ?
C00Z H00Z 0.9500 . ?
C00Z C01B 1.378(9) . ?
C010 C01D 1.392(10) . ?
C010 C01E 1.526(9) 2_666 ?
C010 C01G 1.381(10) . ?
C011 H011 0.9500 . ?
C011 C01F 1.379(9) . ?
N012 C01J 1.326(10) . ?
N012 C01M 1.451(11) . ?
N012 C01Q 1.425(12) . ?
C013 H013 0.9500 . ?
C013 C016 1.383(9) . ?
C014 H014 0.9500 . ?
C014 C01A 1.377(10) . ?
C015 C01C 1.392(10) . ?
C015 C01H 1.516(10) . ?
C015 C01I 1.376(10) . ?
C016 H016 0.9500 . ?
C017 H01A 0.9900 . ?
C017 H01B 0.9900 . ?
C017 C019 1.496(9) . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C019 H01E 0.9900 . ?
C019 H01F 0.9900 . ?
C01A H01G 0.9500 . ?
C01B H01H 0.9500 . ?
C01C H01I 0.9500 . ?
C01C C01G 1.379(10) . ?
C01D H01J 0.9500 . ?
C01D C01I 1.394(10) . ?
C01E H01K 0.9900 . ?
C01E H01L 0.9900 . ?
C01F H01M 0.9500 . ?
C01G H01N 0.9500 . ?
C01H H01O 0.9900 . ?
C01H H01P 0.9900 . ?
C01I H01Q 0.9500 . ?
C01J C01O 1.445(12) . ?
C01M H01R 0.9900 . ?
C01M H01S 0.9900 . ?
C01M C01P 1.609(13) . ?
C01O H01T 0.9900 . ?
C01O H01U 0.9900 . ?
C01O C01P 1.538(12) . ?
C01P H01V 0.9900 . ?
C01P H01W 0.9900 . ?
C01Q H01X 0.9800 . ?
C01Q H01Y 0.9800 . ?
C01Q H 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
F002 P001 F004 90.2(2) . . ?
F002 P001 F005 89.6(2) . . ?
F002 P001 F006 90.1(2) . . ?
F002 P001 F007 90.0(2) . . ?
F003 P001 F002 179.4(2) . . ?
F003 P001 F004 89.4(2) . . ?
F003 P001 F005 90.0(2) . . ?
F003 P001 F006 90.3(2) . . ?
F003 P001 F007 90.4(2) . . ?
F005 P001 F004 89.6(2) . . ?
F005 P001 F006 179.2(2) . . ?
F005 P001 F007 90.2(2) . . ?
F006 P001 F004 89.6(2) . . ?
F006 P001 F007 90.5(2) . . ?
F007 P001 F004 179.7(2) . . ?
F00D P008 F01R 179.6(5) . . ?
F00E P008 F00D 89.2(3) . . ?
F00E P008 F01N 177.0(5) . . ?
F00E P008 F01R 91.1(4) . . ?
F00G P008 F00D 91.0(3) . . ?
F00G P008 F00E 93.3(3) . . ?
F00G P008 F01K 174.9(5) . . ?
F00G P008 F01N 89.3(4) . . ?
F00G P008 F01R 89.3(4) . . ?
F01K P008 F00D 92.8(4) . . ?
F01K P008 F00E 90.2(4) . . ?
F01K P008 F01N 87.2(5) . . ?
F01K P008 F01R 86.9(5) . . ?
F01N P008 F00D 92.4(4) . . ?
F01N P008 F01R 87.4(5) . . ?
C00U O009 C00X 116.9(5) . . ?
C00V O00A C019 119.3(5) . . ?
C016 N00F C01E 119.8(5) . . ?
C01F N00F C016 120.1(5) . . ?
C01F N00F C01E 119.8(5) . . ?
C01A N00H C01B 120.8(6) . . ?
C01A N00H C01H 118.5(6) . . ?
C01B N00H C01H 120.4(6) . . ?
H00A N00I H00B 109(10) . . ?
C017 N00I H00A 116(5) . . ?
C017 N00I H00B 112(9) . . ?
C018 N00J H00C 108(4) . . ?
C018 N00J H00D 109(5) . . ?
H00C N00J H00D 111(7) . . ?
C00P C00K C00S 120.4(5) . . ?
C00P C00K C00V 118.6(5) . . ?
C00V C00K C00S 121.0(6) . . ?
C00M C00L C00Q 120.4(5) . . ?
C00N C00L C00M 119.9(5) . . ?
C00N C00L C00Q 119.6(6) . . ?
C00L C00M H00M 120.0 . . ?
C00V C00M C00L 120.0(6) . . ?
C00V C00M H00M 120.0 . . ?
C00L C00N H00N 119.9 . . ?
C00L C00N C00P 120.3(6) . . ?
C00P C00N H00N 119.9 . . ?
C00K C00P C00N 119.8(5) . . ?
C00K C00P C00U 118.7(5) . . ?
C00N C00P C00U 121.5(6) . . ?
C011 C00Q C00L 121.2(6) . . ?
C011 C00Q C013 116.4(6) . . ?
C013 C00Q C00L 122.3(6) . . ?
C00K C00S H00S 120.3 . . ?
C00T C00S C00K 119.5(6) . . ?
C00T C00S H00S 120.3 . . ?
C00S C00T C00W 120.4(5) . . ?
C00S C00T C00Y 120.5(6) . . ?
C00W C00T C00Y 119.1(6) . . ?
O009 C00U C00P 115.4(5) . . ?
O009 C00U C00W 124.5(6) . . ?
C00W C00U C00P 120.0(6) . . ?
O00A C00V C00K 114.8(5) . . ?
O00A C00V C00M 123.7(6) . . ?
C00M C00V C00K 121.5(6) . . ?
C00T C00W H00W 119.5 . . ?
C00U C00W C00T 121.0(6) . . ?
C00U C00W H00W 119.5 . . ?
O009 C00X H00E 109.8 . . ?
O009 C00X H00F 109.8 . . ?
O009 C00X C018 109.4(5) . . ?
H00E C00X H00F 108.2 . . ?
C018 C00X H00E 109.8 . . ?
C018 C00X H00F 109.8 . . ?
C00Z C00Y C00T 122.4(6) . . ?
C014 C00Y C00T 121.0(6) . . ?
C014 C00Y C00Z 116.6(6) . . ?
C00Y C00Z H00Z 119.8 . . ?
C01B C00Z C00Y 120.3(6) . . ?
C01B C00Z H00Z 119.8 . . ?
C01D C010 C01E 120.4(6) . 2_666 ?
C01G C010 C01D 118.9(6) . . ?
C01G C010 C01E 120.7(6) . 2_666 ?
C00Q C011 H011 119.8 . . ?
C01F C011 C00Q 120.3(6) . . ?
C01F C011 H011 119.8 . . ?
C01J N012 C01M 113.7(7) . . ?
C01J N012 C01Q 127.7(7) . . ?
C01Q N012 C01M 117.9(7) . . ?
C00Q C013 H013 119.6 . . ?
C016 C013 C00Q 120.8(6) . . ?
C016 C013 H013 119.6 . . ?
C00Y C014 H014 119.5 . . ?
C01A C014 C00Y 121.1(7) . . ?
C01A C014 H014 119.5 . . ?
C01C C015 C01H 120.4(7) . . ?
C01I C015 C01C 119.1(7) . . ?
C01I C015 C01H 120.4(6) . . ?
N00F C016 C013 120.4(6) . . ?
N00F C016 H016 119.8 . . ?
C013 C016 H016 119.8 . . ?
N00I C017 H01A 109.3 . . ?
N00I C017 H01B 109.3 . . ?
N00I C017 C019 111.5(6) . . ?
H01A C017 H01B 108.0 . . ?
C019 C017 H01A 109.3 . . ?
C019 C017 H01B 109.3 . . ?
N00J C018 C00X 113.6(6) . . ?
N00J C018 H01C 108.9 . . ?
N00J C018 H01D 108.9 . . ?
C00X C018 H01C 108.9 . . ?
C00X C018 H01D 108.9 . . ?
H01C C018 H01D 107.7 . . ?
O00A C019 C017 106.7(5) . . ?
O00A C019 H01E 110.4 . . ?
O00A C019 H01F 110.4 . . ?
C017 C019 H01E 110.4 . . ?
C017 C019 H01F 110.4 . . ?
H01E C019 H01F 108.6 . . ?
N00H C01A C014 120.3(6) . . ?
N00H C01A H01G 119.9 . . ?
C014 C01A H01G 119.9 . . ?
N00H C01B C00Z 120.6(6) . . ?
N00H C01B H01H 119.7 . . ?
C00Z C01B H01H 119.7 . . ?
C015 C01C H01I 119.9 . . ?
C01G C01C C015 120.3(7) . . ?
C01G C01C H01I 119.9 . . ?
C010 C01D H01J 120.0 . . ?
C010 C01D C01I 120.1(7) . . ?
C01I C01D H01J 120.0 . . ?
N00F C01E C010 108.8(5) . 2_666 ?
N00F C01E H01K 109.9 . . ?
N00F C01E H01L 109.9 . . ?
C010 C01E H01K 109.9 2_666 . ?
C010 C01E H01L 109.9 2_666 . ?
H01K C01E H01L 108.3 . . ?
N00F C01F C011 121.4(6) . . ?
N00F C01F H01M 119.3 . . ?
C011 C01F H01M 119.3 . . ?
C010 C01G H01N 119.5 . . ?
C01C C01G C010 121.0(7) . . ?
C01C C01G H01N 119.5 . . ?
N00H C01H C015 108.4(5) . . ?
N00H C01H H01O 110.0 . . ?
N00H C01H H01P 110.0 . . ?
C015 C01H H01O 110.0 . . ?
C015 C01H H01P 110.0 . . ?
H01O C01H H01P 108.4 . . ?
C015 C01I C01D 120.6(7) . . ?
C015 C01I H01Q 119.7 . . ?
C01D C01I H01Q 119.7 . . ?
O00O C01J N012 121.3(8) . . ?
O00O C01J C01O 125.9(7) . . ?
N012 C01J C01O 112.9(7) . . ?
N012 C01M H01R 111.5 . . ?
N012 C01M H01S 111.5 . . ?
N012 C01M C01P 101.4(7) . . ?
H01R C01M H01S 109.3 . . ?
C01P C01M H01R 111.5 . . ?
C01P C01M H01S 111.5 . . ?
C01J C01O H01T 110.9 . . ?
C01J C01O H01U 110.9 . . ?
C01J C01O C01P 104.5(7) . . ?
H01T C01O H01U 108.9 . . ?
C01P C01O H01T 110.9 . . ?
C01P C01O H01U 110.9 . . ?
C01M C01P H01V 111.1 . . ?
C01M C01P H01W 111.1 . . ?
C01O C01P C01M 103.5(7) . . ?
C01O C01P H01V 111.1 . . ?
C01O C01P H01W 111.1 . . ?
H01V C01P H01W 109.0 . . ?
N012 C01Q H01X 109.5 . . ?
N012 C01Q H01Y 109.5 . . ?
N012 C01Q H 109.5 . . ?
H01X C01Q H01Y 109.5 . . ?
H01X C01Q H 109.5 . . ?
H01Y C01Q H 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O009 C00U C00W C00T 179.8(6) . . . . ?
O009 C00X C018 N00J -58.5(7) . . . . ?
N00I C017 C019 O00A -65.9(7) . . . . ?
C00K C00P C00U O009 178.4(5) . . . . ?
C00K C00P C00U C00W -1.5(9) . . . . ?
C00K C00S C00T C00W -1.2(9) . . . . ?
C00K C00S C00T C00Y 179.9(6) . . . . ?
C00L C00M C00V O00A 178.6(5) . . . . ?
C00L C00M C00V C00K -2.7(9) . . . . ?
C00L C00N C00P C00K -0.1(9) . . . . ?
C00L C00N C00P C00U 179.0(6) . . . . ?
C00L C00Q C011 C01F -171.1(6) . . . . ?
C00L C00Q C013 C016 170.0(6) . . . . ?
C00M C00L C00N C00P -0.6(9) . . . . ?
C00M C00L C00Q C011 -15.2(9) . . . . ?
C00M C00L C00Q C013 167.8(6) . . . . ?
C00N C00L C00M C00V 1.9(9) . . . . ?
C00N C00L C00Q C011 160.5(6) . . . . ?
C00N C00L C00Q C013 -16.5(9) . . . . ?
C00N C00P C00U O009 -0.7(8) . . . . ?
C00N C00P C00U C00W 179.4(6) . . . . ?
O00O C01J C01O C01P -170.4(8) . . . . ?
C00P C00K C00S C00T -0.6(9) . . . . ?
C00P C00K C00V O00A -179.2(5) . . . . ?
C00P C00K C00V C00M 2.0(9) . . . . ?
C00P C00U C00W C00T -0.3(9) . . . . ?
C00Q C00L C00M C00V 177.7(6) . . . . ?
C00Q C00L C00N C00P -176.4(5) . . . . ?
C00Q C011 C01F N00F 0.3(11) . . . . ?
C00Q C013 C016 N00F 1.8(10) . . . . ?
C00S C00K C00P C00N -178.9(5) . . . . ?
C00S C00K C00P C00U 2.0(9) . . . . ?
C00S C00K C00V O00A -0.9(8) . . . . ?
C00S C00K C00V C00M -179.7(6) . . . . ?
C00S C00T C00W C00U 1.7(10) . . . . ?
C00S C00T C00Y C00Z 27.4(10) . . . . ?
C00S C00T C00Y C014 -155.1(7) . . . . ?
C00T C00Y C00Z C01B 173.5(6) . . . . ?
C00T C00Y C014 C01A -174.2(7) . . . . ?
C00U O009 C00X C018 -174.4(5) . . . . ?
C00V O00A C019 C017 -163.5(5) . . . . ?
C00V C00K C00P C00N -0.6(8) . . . . ?
C00V C00K C00P C00U -179.7(5) . . . . ?
C00V C00K C00S C00T -178.9(6) . . . . ?
C00W C00T C00Y C00Z -151.5(7) . . . . ?
C00W C00T C00Y C014 26.0(9) . . . . ?
C00X O009 C00U C00P -172.7(5) . . . . ?
C00X O009 C00U C00W 7.3(9) . . . . ?
C00Y C00T C00W C00U -179.4(6) . . . . ?
C00Y C00Z C01B N00H 0.5(11) . . . . ?
C00Y C014 C01A N00H 0.8(11) . . . . ?
C00Z C00Y C014 C01A 3.4(10) . . . . ?
C010 C01D C01I C015 1.0(10) . . . . ?
C011 C00Q C013 C016 -7.1(10) . . . . ?
N012 C01J C01O C01P 9.0(10) . . . . ?
N012 C01M C01P C01O 19.3(9) . . . . ?
C013 C00Q C011 C01F 6.1(10) . . . . ?
C014 C00Y C00Z C01B -4.0(10) . . . . ?
C015 C01C C01G C010 -0.6(10) . . . . ?
C016 N00F C01E C010 82.1(7) . . . 2_666 ?
C016 N00F C01F C011 -6.0(11) . . . . ?
C019 O00A C00V C00K -179.2(5) . . . . ?
C019 O00A C00V C00M -0.5(9) . . . . ?
C01A N00H C01B C00Z 3.9(10) . . . . ?
C01A N00H C01H C015 -94.4(7) . . . . ?
C01B N00H C01A C014 -4.5(10) . . . . ?
C01B N00H C01H C015 80.7(8) . . . . ?
C01C C015 C01H N00H -92.9(7) . . . . ?
C01C C015 C01I C01D 0.0(9) . . . . ?
C01D C010 C01G C01C 1.6(9) . . . . ?
C01E N00F C016 C013 -167.7(6) . . . . ?
C01E N00F C01F C011 166.7(6) . . . . ?
C01E C010 C01D C01I 178.1(5) 2_666 . . . ?
C01E C010 C01G C01C -178.3(5) 2_666 . . . ?
C01F N00F C016 C013 4.9(10) . . . . ?
C01F N00F C01E C010 -90.6(7) . . . 2_666 ?
C01G C010 C01D C01I -1.8(9) . . . . ?
C01H N00H C01A C014 170.6(7) . . . . ?
C01H N00H C01B C00Z -171.2(6) . . . . ?
C01H C015 C01C C01G 178.2(6) . . . . ?
C01H C015 C01I C01D -178.4(6) . . . . ?
C01I C015 C01C C01G -0.2(9) . . . . ?
C01I C015 C01H N00H 85.5(7) . . . . ?
C01J N012 C01M C01P -15.4(9) . . . . ?
C01J C01O C01P C01M -17.3(9) . . . . ?
C01M N012 C01J O00O -175.8(7) . . . . ?
C01M N012 C01J C01O 4.7(10) . . . . ?
C01Q N012 C01J O00O -5.9(13) . . . . ?
C01Q N012 C01J C01O 174.6(8) . . . . ?
C01Q N012 C01M C01P 173.6(7) . . . . ?

_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 -0.184 -0.500 0.000 455.3 154.6 ?
2 0.482 0.075 0.329 17.7 6.3 ?
3 0.518 0.925 0.671 17.7 6.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_cu_230615a_a
_database_code_depnum_ccdc_archive 'CCDC 2372530'
loop_
_audit_author_name
_audit_author_address
ImiNpbox
;Fudan University
China
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-10-10 downloaded from the CCDC.
;
_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(F6 P), C48 H40 N8'
_chemical_formula_sum            'C15.25 H15.25 F15.25 N15.25 O15.25 P15.25'
_chemical_formula_weight         1418.22
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.395(4)
_cell_length_b                   20.094(6)
_cell_length_c                   18.427(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5330(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8231
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      61.23
_cell_measurement_theta_min      4.48
_shelx_estimated_absorpt_T_max   0.601
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    5.660
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.6115
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1426 before and 0.0874 after correction.
The Ratio of minimum to maximum transmission is 0.8132.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2806
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            68545
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        61.411
_diffrn_reflns_theta_max         61.411
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                7130
_reflns_number_total             7872
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 3225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.478(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         7872
_refine_ls_number_restraints     592
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+3.4099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 N00Y, C029, C021
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C027, C023
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 F009, F00Q, F007, F00I, F00G
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C015, C019, C01K, C010, C01M, C01O
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C019, C01K
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C01I, N00P, C02A, C01G, N00L, C00T, C01O, C015, C01K, C010, C01M, C019
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F009 \\sim F00I \\sim F00Q \\sim F00G \\sim F007: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C019 \\sim C01K \\sim C010 \\sim C01M \\sim C01O \\sim C015: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C01I \\sim C00T \\sim N00L \\sim C01G \\sim C02A \\sim N00P \\sim C015 \\sim
C01O \\sim C019 \\sim C010 \\sim C01K \\sim C01M: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C019 \\sim C01K \\sim C01O \\sim C01M \\sim C015 \\sim C010 \\sim C02C: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C027) \\sim Ueq, Uanis(C023) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C01I) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C01I(H01D,H01F), C01U(H01I,H01T), C02C(H02C,H02D)
4.b Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C011(H011), C014(H014), C017(H017), C019(H019), C01C(H01C),
 C01E(H01E), C01G(H01G), C01H(H01H), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01V(H01V), C01Y(H01Y), C01Z(H01Z), C021(H021), C022(H022),
 C023(H023), C024(H024), C026(H026), C027(H027), C028(H028), C029(H029),
 C02A(H02A), C02B(H02B)
;
_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
P001 P 0.40933(15) 0.09441(10) 0.32467(12) 0.0333(5) Uani 1 1 d . U . . .
P002 P 0.78217(14) 0.21335(9) 0.50114(13) 0.0296(5) Uani 1 1 d . U . . .
P003 P 1.21781(14) 0.28641(9) 0.50022(13) 0.0295(5) Uani 1 1 d . U . . .
P004 P 0.59013(16) 0.40553(10) 0.67655(12) 0.0335(5) Uani 1 1 d . U . . .
F005 F 0.4738(5) 0.1240(3) 0.3877(4) 0.0624(17) Uani 1 1 d . U . . .
F006 F 0.6520(4) 0.4362(2) 0.7399(3) 0.0509(14) Uani 1 1 d . U . . .
F007 F 1.2311(4) 0.3369(2) 0.4341(3) 0.0431(13) Uani 1 1 d . U . . .
F008 F 0.6772(3) 0.2027(3) 0.4780(3) 0.0525(15) Uani 1 1 d . U . . .
F009 F 1.2474(5) 0.2268(2) 0.4478(3) 0.0537(16) Uani 1 1 d . U . . .
F00A F 0.8121(4) 0.1534(3) 0.4486(3) 0.0498(14) Uani 1 1 d . U . . .
F00B F 0.7959(4) 0.2657(2) 0.4349(3) 0.0506(14) Uani 1 1 d . U . . .
F00C F 0.6332(4) 0.3356(2) 0.6876(4) 0.084(2) Uani 1 1 d . U . . .
F00D F 0.7682(3) 0.1617(2) 0.5673(3) 0.0434(13) Uani 1 1 d . U . . .
F00E F 0.8875(3) 0.2234(3) 0.5221(4) 0.0526(15) Uani 1 1 d . U . . .
F00G F 1.1901(4) 0.3465(3) 0.5522(3) 0.0478(14) Uani 1 1 d . U . . .
F00H F 0.7525(5) 0.2730(2) 0.5530(3) 0.0519(15) Uani 1 1 d . U . . .
F00I F 1.2051(4) 0.2354(3) 0.5664(3) 0.0521(15) Uani 1 1 d . U . . .
N00J N 0.9099(4) 0.4412(3) 0.5293(4) 0.0300(15) Uani 1 1 d . U . . .
F00K F 0.5101(4) 0.3929(3) 0.7336(4) 0.077(2) Uani 1 1 d . U . . .
N00L N 0.3239(4) 0.3585(3) 0.2779(4) 0.0268(14) Uani 1 1 d . U . . .
N00M N 0.2204(4) 0.0362(3) 0.5248(4) 0.0321(16) Uani 1 1 d . U . . .
N00N N 0.7920(5) 0.1888(3) 0.7775(4) 0.0288(14) Uani 1 1 d . U . . .
F00O F 0.4508(5) 0.0226(2) 0.3376(4) 0.078(2) Uani 1 1 d . U . . .
N00P N 0.2076(5) 0.3098(3) 0.2244(4) 0.0303(14) Uani 1 1 d . U . . .
F00Q F 1.3234(3) 0.2972(3) 0.5230(4) 0.0561(16) Uani 1 1 d . U . . .
F00R F 0.3448(4) 0.0649(2) 0.2615(3) 0.0548(16) Uani 1 1 d . U . . .
C00S C 0.5614(5) 0.3882(4) 0.4092(5) 0.0268(17) Uani 1 1 d . U . . .
C00T C 0.2760(6) 0.3009(4) 0.2709(5) 0.0325(18) Uani 1 1 d . U . . .
H00T H 0.289318 0.261353 0.295070 0.039 Uiso 1 1 calc R U . . .
F00U F 0.3693(4) 0.1673(2) 0.3080(3) 0.0602(15) Uani 1 1 d . U . . .
F00V F 0.5437(5) 0.4774(3) 0.6669(4) 0.081(2) Uani 1 1 d . U . . .
N00W N 0.6778(4) 0.1414(3) 0.7219(4) 0.0255(13) Uani 1 1 d . U . . .
F00X F 0.3362(5) 0.0762(4) 0.3820(4) 0.118(3) Uani 1 1 d . U . . .
N00Y N 0.7812(4) 0.4641(3) 0.4764(4) 0.0296(15) Uani 1 1 d . U . . .
F00Z F 0.6732(3) 0.4188(4) 0.6213(3) 0.0718(16) Uani 1 1 d . U . . .
C010 C 0.0453(6) 0.1370(4) 0.3740(5) 0.0301(16) Uani 1 1 d . U . . .
C011 C 0.6430(5) 0.3992(4) 0.4496(5) 0.0272(17) Uani 1 1 d . U . . .
H011 H 0.661485 0.368243 0.484228 0.033 Uiso 1 1 calc R U . . .
C012 C 0.9865(6) 0.4006(4) 0.5620(5) 0.038(2) Uani 1 1 d . U . . .
H01A H 1.010016 0.369741 0.525984 0.045 Uiso 1 1 calc R U . . .
H01B H 1.037013 0.429845 0.576079 0.045 Uiso 1 1 calc R U . . .
F013 F 0.4881(4) 0.1113(3) 0.2671(4) 0.0737(19) Uani 1 1 d . U . . .
C014 C 0.1635(5) 0.0855(4) 0.5042(5) 0.0322(18) Uani 1 1 d . U . . .
H014 H 0.174575 0.130749 0.510539 0.039 Uiso 1 1 calc R U . . .
C015 C 0.1059(5) 0.2157(3) 0.2579(5) 0.0287(16) Uani 1 1 d . U . . .
F016 F 0.5268(4) 0.3762(3) 0.6128(4) 0.0595(16) Uani 1 1 d . U . . .
C017 C 0.5703(5) 0.1802(3) 0.6274(4) 0.0251(16) Uani 1 1 d . U . . .
H017 H 0.603476 0.219779 0.624137 0.030 Uiso 1 1 calc R U . . .
N018 N 0.0881(4) 0.0592(3) 0.4730(4) 0.0316(15) Uani 1 1 d . U . . .
C019 C 0.0359(5) 0.2374(3) 0.3023(5) 0.0350(19) Uani 1 1 d . U . . .
H019 H 0.008346 0.278524 0.293674 0.042 Uiso 1 1 calc R U . . .
C01A C 0.5974(5) 0.1305(3) 0.6767(5) 0.0280(17) Uani 1 1 d . U . . .
C01B C 0.4033(4) 0.3694(3) 0.3232(4) 0.0231(16) Uani 1 1 d . U . . .
C01C C 0.5069(5) 0.3303(3) 0.4152(4) 0.0267(16) Uani 1 1 d . U . . .
H01C H 0.524593 0.297608 0.448155 0.032 Uiso 1 1 calc R U . . .
C01D C 0.4699(5) 0.0613(3) 0.6413(5) 0.0331(18) Uani 1 1 d . U . . .
C01E C 0.4936(5) 0.1695(3) 0.5840(4) 0.0277(16) Uani 1 1 d . U . . .
H01E H 0.476764 0.201140 0.549634 0.033 Uiso 1 1 calc R U . . .
C01F C 0.6947(6) 0.4543(4) 0.4383(4) 0.0314(18) Uani 1 1 d . U . . .
C01G C 0.2804(6) 0.4045(4) 0.2342(6) 0.045(2) Uani 1 1 d . U . . .
H01G H 0.296654 0.449045 0.229438 0.054 Uiso 1 1 calc R U . . .
C01H C 0.4305(5) 0.3206(3) 0.3751(5) 0.0315(19) Uani 1 1 d . U . . .
H01H H 0.395349 0.282167 0.381079 0.038 Uiso 1 1 calc R U . . .
C01I C 0.1426(6) 0.2582(4) 0.1974(5) 0.0347(18) Uani 1 1 d . U . . .
H01D H 0.174422 0.230213 0.162447 0.042 Uiso 1 1 calc R U . . .
H01F H 0.091012 0.279562 0.172823 0.042 Uiso 1 1 calc R U . . .
C01J C 0.4515(5) 0.4277(3) 0.3178(5) 0.036(2) Uani 1 1 d . U . . .
H01J H 0.430259 0.460857 0.286775 0.044 Uiso 1 1 calc R U . . .
C01K C 0.0055(5) 0.1985(4) 0.3603(5) 0.0361(17) Uani 1 1 d . U . . .
H01K H -0.042038 0.213972 0.390007 0.043 Uiso 1 1 calc R U . . .
C01L C 0.1796(5) -0.0241(4) 0.5040(6) 0.037(2) Uani 1 1 d . U . . .
H01L H 0.203759 -0.066428 0.511548 0.045 Uiso 1 1 calc R U . . .
C01M C 0.1143(6) 0.1146(4) 0.3285(5) 0.0352(18) Uani 1 1 d . U . . .
H01M H 0.140917 0.073119 0.337103 0.042 Uiso 1 1 calc R U . . .
C01N C 0.9005(6) 0.5093(4) 0.5292(5) 0.0351(19) Uani 1 1 d . U . . .
H01N H 0.942664 0.539882 0.547923 0.042 Uiso 1 1 calc R U . . .
C01O C 0.1454(6) 0.1521(4) 0.2699(5) 0.0338(18) Uani 1 1 d . U . . .
H01O H 0.191338 0.135808 0.239141 0.041 Uiso 1 1 calc R U . . .
C01P C 0.5477(5) 0.0728(3) 0.6853(5) 0.0328(18) Uani 1 1 d . U . . .
H01P H 0.565383 0.041595 0.719912 0.039 Uiso 1 1 calc R U . . .
C01Q C 0.4147(6) 0.0016(4) 0.6480(7) 0.057(3) Uani 1 1 d . U . . .
H01Q H 0.434619 -0.032425 0.678384 0.069 Uiso 1 1 calc R U . . .
C01R C 0.9942(5) 0.3006(4) 0.6406(5) 0.0331(17) Uani 1 1 d . U . . .
H01R H 1.041822 0.285106 0.610985 0.040 Uiso 1 1 calc R U . . .
C01S C 0.3573(5) 0.1015(4) 0.5508(4) 0.0263(17) Uani 1 1 d . U . . .
H01S H 0.337293 0.133570 0.517915 0.032 Uiso 1 1 calc R U . . .
C01T C 0.3073(5) 0.0438(3) 0.5616(5) 0.0331(19) Uani 1 1 d . U . . .
C01U C 0.8582(6) 0.2406(4) 0.8042(5) 0.0354(19) Uani 1 1 d . U . . .
H01I H 0.911053 0.218946 0.826792 0.042 Uiso 1 1 calc R U . . .
H01T H 0.827778 0.267686 0.840656 0.042 Uiso 1 1 calc R U . . .
C01V C 0.0989(6) -0.0093(4) 0.4711(6) 0.040(2) Uani 1 1 d . U . . .
H01V H 0.057685 -0.039636 0.450713 0.049 Uiso 1 1 calc R U . . .
C01W C 0.9539(5) 0.3627(4) 0.6268(4) 0.0275(16) Uani 1 1 d . U . . .
C01X C 0.8922(5) 0.2849(4) 0.7431(5) 0.0315(17) Uani 1 1 d . U . . .
C01Y C 0.8852(6) 0.3858(4) 0.6732(5) 0.0361(19) Uani 1 1 d . U . . .
H01Y H 0.859681 0.427847 0.666395 0.043 Uiso 1 1 calc R U . . .
C01Z C 0.8548(6) 0.3458(4) 0.7298(5) 0.0365(19) Uani 1 1 d . U . . .
H01Z H 0.807253 0.361102 0.759535 0.044 Uiso 1 1 calc R U . . .
C020 C 0.5332(5) 0.4382(3) 0.3586(5) 0.0328(18) Uani 1 1 d . U . . .
C021 C 0.8196(5) 0.5233(4) 0.4974(6) 0.042(2) Uani 1 1 d . U . . .
H021 H 0.794062 0.565341 0.490693 0.051 Uiso 1 1 calc R U . . .
C022 C 0.3343(6) -0.0054(4) 0.6106(6) 0.051(3) Uani 1 1 d . U . . .
H022 H 0.297334 -0.042840 0.617544 0.061 Uiso 1 1 calc R U . . .
C023 C 0.6658(6) 0.5050(4) 0.3893(6) 0.046(2) Uani 1 1 d . U . . .
H023 H 0.700392 0.543787 0.383825 0.055 Uiso 1 1 calc R U . . .
C024 C 0.7917(7) 0.1240(4) 0.7982(6) 0.047(2) Uani 1 1 d . U . . .
H024 H 0.834473 0.103977 0.829086 0.056 Uiso 1 1 calc R U . . .
C025 C 0.4404(5) 0.1105(3) 0.5914(4) 0.0245(17) Uani 1 1 d . U . . .
C026 C 0.9636(6) 0.2624(4) 0.6977(5) 0.0363(19) Uani 1 1 d . U . . .
H026 H 0.990621 0.221116 0.706273 0.044 Uiso 1 1 calc R U . . .
C027 C 0.5862(6) 0.4955(4) 0.3506(5) 0.047(2) Uani 1 1 d . U . . .
H027 H 0.566939 0.528132 0.318022 0.057 Uiso 1 1 calc R U . . .
C028 C 0.7191(6) 0.0937(4) 0.7663(6) 0.048(2) Uani 1 1 d . U . . .
H028 H 0.700302 0.049831 0.772671 0.058 Uiso 1 1 calc R U . . .
C029 C 0.8384(5) 0.4151(4) 0.4961(5) 0.0325(18) Uani 1 1 d . U . . .
H029 H 0.829080 0.369982 0.487571 0.039 Uiso 1 1 calc R U . . .
C02A C 0.2111(6) 0.3741(4) 0.2000(6) 0.045(2) Uani 1 1 d . U . . .
H02A H 0.172005 0.393147 0.165605 0.054 Uiso 1 1 calc R U . . .
C02B C 0.7228(6) 0.1976(4) 0.7311(5) 0.0335(19) Uani 1 1 d . U . . .
H02B H 0.708350 0.237606 0.708326 0.040 Uiso 1 1 calc R U . . .
C02C C 0.0132(5) 0.0966(4) 0.4399(5) 0.0299(17) Uani 1 1 d . U . . .
H02C H -0.013110 0.126538 0.475708 0.036 Uiso 1 1 calc R U . . .
H02D H -0.035288 0.065986 0.424924 0.036 Uiso 1 1 calc R U . . .
F1 F 1.1127(3) 0.2759(3) 0.4785(4) 0.0534(15) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 F005 1.601(6) . ?
P001 F00O 1.579(5) . ?
P001 F00R 1.603(6) . ?
P001 F00U 1.603(5) . ?
P001 F00X 1.536(7) . ?
P001 F013 1.590(6) . ?
P002 F008 1.584(6) . ?
P002 F00A 1.604(5) . ?
P002 F00B 1.623(6) . ?
P002 F00D 1.614(5) . ?
P002 F00E 1.578(5) . ?
P002 F00H 1.592(5) . ?
P003 F007 1.597(5) . ?
P003 F009 1.597(5) . ?
P003 F00G 1.592(5) . ?
P003 F00I 1.604(6) . ?
P003 F00Q 1.592(5) . ?
P003 F1 1.579(5) . ?
P004 F006 1.592(6) . ?
P004 F00C 1.550(5) . ?
P004 F00K 1.580(6) . ?
P004 F00V 1.601(5) . ?
P004 F00Z 1.593(6) . ?
P004 F016 1.599(6) . ?
N00J C012 1.498(10) . ?
N00J C01N 1.374(9) . ?
N00J C029 1.307(10) . ?
N00L C00T 1.353(10) . ?
N00L C01B 1.433(9) . ?
N00L C01G 1.377(10) . ?
N00M C014 1.341(10) . ?
N00M C01L 1.401(9) . ?
N00M C01T 1.430(9) . ?
N00N C01U 1.494(10) . ?
N00N C024 1.357(11) . ?
N00N C02B 1.324(11) . ?
N00P C00T 1.318(11) . ?
N00P C01I 1.483(10) . ?
N00P C02A 1.370(11) . ?
C00S C011 1.409(11) . ?
C00S C01C 1.407(10) . ?
C00S C020 1.429(11) . ?
C00T H00T 0.9300 . ?
N00W C01A 1.442(10) . ?
N00W C028 1.394(10) . ?
N00W C02B 1.313(10) . ?
N00Y C01F 1.442(9) . ?
N00Y C021 1.367(10) . ?
N00Y C029 1.333(10) . ?
C010 C01K 1.385(11) . ?
C010 C01M 1.376(12) . ?
C010 C02C 1.534(11) . ?
C011 H011 0.9300 . ?
C011 C01F 1.351(11) . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C012 C01W 1.492(12) . ?
C014 H014 0.9300 . ?
C014 N018 1.337(11) . ?
C015 C019 1.369(12) . ?
C015 C01I 1.500(12) . ?
C015 C01O 1.415(10) . ?
C017 H017 0.9300 . ?
C017 C01A 1.404(11) . ?
C017 C01E 1.380(10) . ?
N018 C01V 1.385(10) . ?
N018 C02C 1.448(10) . ?
C019 H019 0.9300 . ?
C019 C01K 1.394(12) . ?
C01A C01P 1.373(9) . ?
C01B C01H 1.424(11) . ?
C01B C01J 1.364(9) . ?
C01C H01C 0.9300 . ?
C01C C01H 1.339(11) . ?
C01D C01P 1.401(10) . ?
C01D C01Q 1.444(9) . ?
C01D C025 1.415(10) . ?
C01E H01E 0.9300 . ?
C01E C025 1.417(9) . ?
C01F C023 1.424(12) . ?
C01G H01G 0.9300 . ?
C01G C02A 1.327(11) . ?
C01H H01H 0.9300 . ?
C01I H01D 0.9700 . ?
C01I H01F 0.9700 . ?
C01J H01J 0.9300 . ?
C01J C020 1.413(11) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01V 1.343(12) . ?
C01M H01M 0.9300 . ?
C01M C01O 1.392(12) . ?
C01N H01N 0.9300 . ?
C01N C021 1.334(12) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q H01Q 0.9300 . ?
C01Q C022 1.354(12) . ?
C01R H01R 0.9300 . ?
C01R C01W 1.399(11) . ?
C01R C026 1.375(12) . ?
C01S H01S 0.9300 . ?
C01S C01T 1.379(10) . ?
C01S C025 1.423(10) . ?
C01T C022 1.395(12) . ?
C01U H01I 0.9700 . ?
C01U H01T 0.9700 . ?
C01U C01X 1.517(12) . ?
C01V H01V 0.9300 . ?
C01W C01Y 1.386(12) . ?
C01X C01Z 1.357(11) . ?
C01X C026 1.400(12) . ?
C01Y H01Y 0.9300 . ?
C01Y C01Z 1.388(12) . ?
C01Z H01Z 0.9300 . ?
C020 C027 1.390(10) . ?
C021 H021 0.9300 . ?
C022 H022 0.9300 . ?
C023 H023 0.9300 . ?
C023 C027 1.363(12) . ?
C024 H024 0.9300 . ?
C024 C028 1.344(11) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C02A H02A 0.9300 . ?
C02B H02B 0.9300 . ?
C02C H02C 0.9700 . ?
C02C H02D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F005 P001 F00R 179.9(4) . . ?
F005 P001 F00U 90.4(3) . . ?
F00O P001 F005 90.6(3) . . ?
F00O P001 F00R 89.5(3) . . ?
F00O P001 F00U 177.5(4) . . ?
F00O P001 F013 91.5(4) . . ?
F00R P001 F00U 89.5(3) . . ?
F00X P001 F005 89.2(4) . . ?
F00X P001 F00O 86.4(4) . . ?
F00X P001 F00R 90.8(4) . . ?
F00X P001 F00U 95.9(4) . . ?
F00X P001 F013 177.6(5) . . ?
F013 P001 F005 89.5(3) . . ?
F013 P001 F00R 90.4(4) . . ?
F013 P001 F00U 86.2(3) . . ?
F008 P002 F00A 89.6(3) . . ?
F008 P002 F00B 90.0(3) . . ?
F008 P002 F00D 89.9(3) . . ?
F008 P002 F00H 90.4(4) . . ?
F00A P002 F00B 90.0(3) . . ?
F00A P002 F00D 90.3(3) . . ?
F00D P002 F00B 179.7(3) . . ?
F00E P002 F008 178.5(4) . . ?
F00E P002 F00A 89.2(3) . . ?
F00E P002 F00B 89.1(3) . . ?
F00E P002 F00D 91.0(3) . . ?
F00E P002 F00H 90.9(3) . . ?
F00H P002 F00A 179.8(4) . . ?
F00H P002 F00B 89.8(3) . . ?
F00H P002 F00D 89.9(3) . . ?
F007 P003 F009 89.1(3) . . ?
F007 P003 F00I 179.6(3) . . ?
F009 P003 F00I 90.6(3) . . ?
F00G P003 F007 90.4(3) . . ?
F00G P003 F009 179.0(3) . . ?
F00G P003 F00I 89.9(3) . . ?
F00G P003 F00Q 88.7(4) . . ?
F00Q P003 F007 90.0(3) . . ?
F00Q P003 F009 90.4(4) . . ?
F00Q P003 F00I 89.8(3) . . ?
F1 P003 F007 90.3(3) . . ?
F1 P003 F009 90.1(4) . . ?
F1 P003 F00G 90.8(3) . . ?
F1 P003 F00I 89.9(3) . . ?
F1 P003 F00Q 179.4(4) . . ?
F006 P004 F00V 88.1(3) . . ?
F006 P004 F00Z 89.1(3) . . ?
F006 P004 F016 178.8(3) . . ?
F00C P004 F006 91.8(3) . . ?
F00C P004 F00K 93.3(4) . . ?
F00C P004 F00V 178.4(5) . . ?
F00C P004 F00Z 86.3(4) . . ?
F00C P004 F016 89.4(3) . . ?
F00K P004 F006 89.0(3) . . ?
F00K P004 F00V 85.1(4) . . ?
F00K P004 F00Z 178.0(4) . . ?
F00K P004 F016 90.8(3) . . ?
F00Z P004 F00V 95.3(4) . . ?
F00Z P004 F016 91.2(3) . . ?
F016 P004 F00V 90.7(3) . . ?
C01N N00J C012 127.9(7) . . ?
C029 N00J C012 123.3(7) . . ?
C029 N00J C01N 108.8(7) . . ?
C00T N00L C01B 126.4(7) . . ?
C00T N00L C01G 106.7(6) . . ?
C01G N00L C01B 126.9(6) . . ?
C014 N00M C01L 107.8(6) . . ?
C014 N00M C01T 126.2(7) . . ?
C01L N00M C01T 126.1(7) . . ?
C024 N00N C01U 125.3(7) . . ?
C02B N00N C01U 126.8(8) . . ?
C02B N00N C024 107.9(7) . . ?
C00T N00P C01I 126.5(7) . . ?
C00T N00P C02A 108.3(8) . . ?
C02A N00P C01I 125.0(7) . . ?
C011 C00S C020 118.1(7) . . ?
C01C C00S C011 123.6(7) . . ?
C01C C00S C020 118.4(7) . . ?
N00L C00T H00T 125.5 . . ?
N00P C00T N00L 109.0(8) . . ?
N00P C00T H00T 125.5 . . ?
C028 N00W C01A 125.3(6) . . ?
C02B N00W C01A 126.9(6) . . ?
C02B N00W C028 107.8(7) . . ?
C021 N00Y C01F 127.2(7) . . ?
C029 N00Y C01F 124.4(7) . . ?
C029 N00Y C021 108.4(6) . . ?
C01K C010 C02C 119.5(8) . . ?
C01M C010 C01K 118.7(8) . . ?
C01M C010 C02C 121.8(7) . . ?
C00S C011 H011 119.8 . . ?
C01F C011 C00S 120.5(7) . . ?
C01F C011 H011 119.8 . . ?
N00J C012 H01A 109.3 . . ?
N00J C012 H01B 109.3 . . ?
H01A C012 H01B 108.0 . . ?
C01W C012 N00J 111.7(7) . . ?
C01W C012 H01A 109.3 . . ?
C01W C012 H01B 109.3 . . ?
N00M C014 H014 125.5 . . ?
N018 C014 N00M 109.0(7) . . ?
N018 C014 H014 125.5 . . ?
C019 C015 C01I 121.4(7) . . ?
C019 C015 C01O 119.4(8) . . ?
C01O C015 C01I 119.2(7) . . ?
C01A C017 H017 120.4 . . ?
C01E C017 H017 120.4 . . ?
C01E C017 C01A 119.1(6) . . ?
C014 N018 C01V 108.2(7) . . ?
C014 N018 C02C 125.4(7) . . ?
C01V N018 C02C 126.1(7) . . ?
C015 C019 H019 119.7 . . ?
C015 C019 C01K 120.7(7) . . ?
C01K C019 H019 119.7 . . ?
C017 C01A N00W 119.3(6) . . ?
C01P C01A N00W 118.7(7) . . ?
C01P C01A C017 122.0(7) . . ?
C01H C01B N00L 120.3(6) . . ?
C01J C01B N00L 119.6(7) . . ?
C01J C01B C01H 120.0(7) . . ?
C00S C01C H01C 118.9 . . ?
C01H C01C C00S 122.3(7) . . ?
C01H C01C H01C 118.9 . . ?
C01P C01D C01Q 121.8(7) . . ?
C01P C01D C025 120.1(7) . . ?
C025 C01D C01Q 118.1(7) . . ?
C017 C01E H01E 119.8 . . ?
C017 C01E C025 120.5(7) . . ?
C025 C01E H01E 119.8 . . ?
C011 C01F N00Y 120.8(7) . . ?
C011 C01F C023 121.5(8) . . ?
C023 C01F N00Y 117.7(7) . . ?
N00L C01G H01G 126.0 . . ?
C02A C01G N00L 108.1(7) . . ?
C02A C01G H01G 125.9 . . ?
C01B C01H H01H 120.1 . . ?
C01C C01H C01B 119.7(7) . . ?
C01C C01H H01H 120.1 . . ?
N00P C01I C015 111.7(7) . . ?
N00P C01I H01D 109.3 . . ?
N00P C01I H01F 109.3 . . ?
C015 C01I H01D 109.3 . . ?
C015 C01I H01F 109.3 . . ?
H01D C01I H01F 107.9 . . ?
C01B C01J H01J 119.6 . . ?
C01B C01J C020 120.8(7) . . ?
C020 C01J H01J 119.6 . . ?
C010 C01K C019 120.6(8) . . ?
C010 C01K H01K 119.7 . . ?
C019 C01K H01K 119.7 . . ?
N00M C01L H01L 126.4 . . ?
C01V C01L N00M 107.2(6) . . ?
C01V C01L H01L 126.4 . . ?
C010 C01M H01M 119.1 . . ?
C010 C01M C01O 121.8(7) . . ?
C01O C01M H01M 119.1 . . ?
N00J C01N H01N 126.4 . . ?
C021 C01N N00J 107.2(7) . . ?
C021 C01N H01N 126.4 . . ?
C015 C01O H01O 120.6 . . ?
C01M C01O C015 118.8(8) . . ?
C01M C01O H01O 120.6 . . ?
C01A C01P C01D 119.3(7) . . ?
C01A C01P H01P 120.4 . . ?
C01D C01P H01P 120.4 . . ?
C01D C01Q H01Q 119.5 . . ?
C022 C01Q C01D 120.9(8) . . ?
C022 C01Q H01Q 119.5 . . ?
C01W C01R H01R 119.9 . . ?
C026 C01R H01R 119.9 . . ?
C026 C01R C01W 120.3(8) . . ?
C01T C01S H01S 121.0 . . ?
C01T C01S C025 118.1(7) . . ?
C025 C01S H01S 121.0 . . ?
C01S C01T N00M 118.5(7) . . ?
C01S C01T C022 122.9(7) . . ?
C022 C01T N00M 118.4(7) . . ?
N00N C01U H01I 109.3 . . ?
N00N C01U H01T 109.3 . . ?
N00N C01U C01X 111.8(7) . . ?
H01I C01U H01T 107.9 . . ?
C01X C01U H01I 109.3 . . ?
C01X C01U H01T 109.3 . . ?
N018 C01V H01V 126.1 . . ?
C01L C01V N018 107.8(7) . . ?
C01L C01V H01V 126.1 . . ?
C01R C01W C012 118.1(7) . . ?
C01Y C01W C012 123.1(7) . . ?
C01Y C01W C01R 118.8(8) . . ?
C01Z C01X C01U 122.4(8) . . ?
C01Z C01X C026 118.3(8) . . ?
C026 C01X C01U 119.3(7) . . ?
C01W C01Y H01Y 120.2 . . ?
C01W C01Y C01Z 119.6(7) . . ?
C01Z C01Y H01Y 120.2 . . ?
C01X C01Z C01Y 122.2(8) . . ?
C01X C01Z H01Z 118.9 . . ?
C01Y C01Z H01Z 118.9 . . ?
C01J C020 C00S 118.5(7) . . ?
C027 C020 C00S 119.8(7) . . ?
C027 C020 C01J 121.6(7) . . ?
N00Y C021 H021 126.5 . . ?
C01N C021 N00Y 107.1(6) . . ?
C01N C021 H021 126.5 . . ?
C01Q C022 C01T 119.6(7) . . ?
C01Q C022 H022 120.2 . . ?
C01T C022 H022 120.2 . . ?
C01F C023 H023 120.7 . . ?
C027 C023 C01F 118.6(7) . . ?
C027 C023 H023 120.7 . . ?
N00N C024 H024 125.9 . . ?
C028 C024 N00N 108.3(8) . . ?
C028 C024 H024 125.8 . . ?
C01D C025 C01E 119.0(7) . . ?
C01D C025 C01S 120.3(6) . . ?
C01E C025 C01S 120.7(6) . . ?
C01R C026 C01X 120.8(7) . . ?
C01R C026 H026 119.6 . . ?
C01X C026 H026 119.6 . . ?
C020 C027 H027 119.3 . . ?
C023 C027 C020 121.4(8) . . ?
C023 C027 H027 119.3 . . ?
N00W C028 H028 127.0 . . ?
C024 C028 N00W 106.1(7) . . ?
C024 C028 H028 127.0 . . ?
N00J C029 N00Y 108.5(7) . . ?
N00J C029 H029 125.8 . . ?
N00Y C029 H029 125.8 . . ?
N00P C02A H02A 126.1 . . ?
C01G C02A N00P 107.8(8) . . ?
C01G C02A H02A 126.1 . . ?
N00N C02B H02B 125.1 . . ?
N00W C02B N00N 109.8(8) . . ?
N00W C02B H02B 125.1 . . ?
C010 C02C H02C 109.1 . . ?
C010 C02C H02D 109.1 . . ?
N018 C02C C010 112.6(6) . . ?
N018 C02C H02C 109.1 . . ?
N018 C02C H02D 109.1 . . ?
H02C C02C H02D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N00J C012 C01W C01R 147.3(7) . . . . ?
N00J C012 C01W C01Y -32.0(11) . . . . ?
N00J C01N C021 N00Y -1.6(11) . . . . ?
N00L C01B C01H C01C 177.4(7) . . . . ?
N00L C01B C01J C020 -176.2(7) . . . . ?
N00L C01G C02A N00P 2.9(11) . . . . ?
N00M C014 N018 C01V -2.3(11) . . . . ?
N00M C014 N018 C02C -176.2(8) . . . . ?
N00M C01L C01V N018 -1.6(11) . . . . ?
N00M C01T C022 C01Q -177.7(10) . . . . ?
N00N C01U C01X C01Z 98.5(9) . . . . ?
N00N C01U C01X C026 -80.5(10) . . . . ?
N00N C024 C028 N00W 3.4(12) . . . . ?
C00S C011 C01F N00Y -176.4(7) . . . . ?
C00S C011 C01F C023 4.2(12) . . . . ?
C00S C01C C01H C01B 1.3(12) . . . . ?
C00S C020 C027 C023 0.9(14) . . . . ?
C00T N00L C01B C01H -9.9(12) . . . . ?
C00T N00L C01B C01J 171.7(8) . . . . ?
C00T N00L C01G C02A -2.5(11) . . . . ?
C00T N00P C01I C015 46.1(11) . . . . ?
C00T N00P C02A C01G -2.2(11) . . . . ?
N00W C01A C01P C01D -179.5(7) . . . . ?
N00Y C01F C023 C027 177.3(9) . . . . ?
C010 C01M C01O C015 1.2(13) . . . . ?
C011 C00S C01C C01H -178.7(8) . . . . ?
C011 C00S C020 C01J 179.9(7) . . . . ?
C011 C00S C020 C027 0.0(12) . . . . ?
C011 C01F C023 C027 -3.2(14) . . . . ?
C012 N00J C01N C021 -176.7(9) . . . . ?
C012 N00J C029 N00Y 177.1(8) . . . . ?
C012 C01W C01Y C01Z 176.1(8) . . . . ?
C014 N00M C01L C01V 0.2(11) . . . . ?
C014 N00M C01T C01S -28.3(13) . . . . ?
C014 N00M C01T C022 147.3(10) . . . . ?
C014 N018 C01V C01L 2.4(12) . . . . ?
C014 N018 C02C C010 63.5(11) . . . . ?
C015 C019 C01K C010 -0.2(13) . . . . ?
C017 C01A C01P C01D 3.1(12) . . . . ?
C017 C01E C025 C01D -3.2(11) . . . . ?
C017 C01E C025 C01S 175.1(7) . . . . ?
C019 C015 C01I N00P 78.9(10) . . . . ?
C019 C015 C01O C01M -2.6(12) . . . . ?
C01A N00W C028 C024 179.4(8) . . . . ?
C01A N00W C02B N00N 178.9(7) . . . . ?
C01A C017 C01E C025 3.0(11) . . . . ?
C01B N00L C00T N00P -179.9(7) . . . . ?
C01B N00L C01G C02A 178.6(8) . . . . ?
C01B C01J C020 C00S -3.8(12) . . . . ?
C01B C01J C020 C027 176.1(9) . . . . ?
C01C C00S C011 C01F 176.4(8) . . . . ?
C01C C00S C020 C01J 0.8(12) . . . . ?
C01C C00S C020 C027 -179.0(8) . . . . ?
C01D C01Q C022 C01T 4.0(18) . . . . ?
C01E C017 C01A N00W 179.7(7) . . . . ?
C01E C017 C01A C01P -2.9(12) . . . . ?
C01F N00Y C021 C01N -178.5(8) . . . . ?
C01F N00Y C029 N00J 179.9(7) . . . . ?
C01F C023 C027 C020 0.6(15) . . . . ?
C01G N00L C00T N00P 1.2(10) . . . . ?
C01G N00L C01B C01H 168.7(8) . . . . ?
C01G N00L C01B C01J -9.7(13) . . . . ?
C01H C01B C01J C020 5.5(12) . . . . ?
C01I N00P C00T N00L 175.4(8) . . . . ?
C01I N00P C02A C01G -177.1(8) . . . . ?
C01I C015 C019 C01K -177.1(7) . . . . ?
C01I C015 C01O C01M 176.6(7) . . . . ?
C01J C01B C01H C01C -4.2(12) . . . . ?
C01J C020 C027 C023 -179.0(9) . . . . ?
C01K C010 C01M C01O 0.7(13) . . . . ?
C01K C010 C02C N018 -145.0(8) . . . . ?
C01L N00M C014 N018 1.4(10) . . . . ?
C01L N00M C01T C01S 151.8(9) . . . . ?
C01L N00M C01T C022 -32.6(14) . . . . ?
C01M C010 C01K C019 -1.2(12) . . . . ?
C01M C010 C02C N018 33.7(11) . . . . ?
C01N N00J C012 C01W 110.0(9) . . . . ?
C01N N00J C029 N00Y -2.0(10) . . . . ?
C01O C015 C019 C01K 2.1(12) . . . . ?
C01O C015 C01I N00P -100.2(9) . . . . ?
C01P C01D C01Q C022 172.9(10) . . . . ?
C01P C01D C025 C01E 3.4(12) . . . . ?
C01P C01D C025 C01S -174.9(7) . . . . ?
C01Q C01D C01P C01A -179.8(9) . . . . ?
C01Q C01D C025 C01E 180.0(8) . . . . ?
C01Q C01D C025 C01S 1.7(12) . . . . ?
C01R C01W C01Y C01Z -3.1(12) . . . . ?
C01S C01T C022 C01Q -2.4(16) . . . . ?
C01T N00M C014 N018 -178.5(8) . . . . ?
C01T N00M C01L C01V -179.9(9) . . . . ?
C01T C01S C025 C01D -0.2(12) . . . . ?
C01T C01S C025 C01E -178.4(7) . . . . ?
C01U N00N C024 C028 176.4(9) . . . . ?
C01U N00N C02B N00W -178.2(8) . . . . ?
C01U C01X C01Z C01Y -179.1(8) . . . . ?
C01U C01X C026 C01R 178.2(7) . . . . ?
C01V N018 C02C C010 -109.3(9) . . . . ?
C01W C01R C026 C01X -0.3(12) . . . . ?
C01W C01Y C01Z C01X 2.1(13) . . . . ?
C01Z C01X C026 C01R -0.8(12) . . . . ?
C020 C00S C011 C01F -2.6(12) . . . . ?
C020 C00S C01C C01H 0.3(12) . . . . ?
C021 N00Y C01F C011 -148.5(9) . . . . ?
C021 N00Y C01F C023 30.9(13) . . . . ?
C021 N00Y C029 N00J 1.0(10) . . . . ?
C024 N00N C01U C01X 137.5(9) . . . . ?
C024 N00N C02B N00W 0.8(10) . . . . ?
C025 C01D C01P C01A -3.3(12) . . . . ?
C025 C01D C01Q C022 -3.7(16) . . . . ?
C025 C01S C01T N00M 175.8(7) . . . . ?
C025 C01S C01T C022 0.4(13) . . . . ?
C026 C01R C01W C012 -177.0(7) . . . . ?
C026 C01R C01W C01Y 2.2(12) . . . . ?
C026 C01X C01Z C01Y -0.2(12) . . . . ?
C028 N00W C01A C017 -171.6(8) . . . . ?
C028 N00W C01A C01P 10.9(12) . . . . ?
C028 N00W C02B N00N 1.3(10) . . . . ?
C029 N00J C012 C01W -68.8(11) . . . . ?
C029 N00J C01N C021 2.2(11) . . . . ?
C029 N00Y C01F C011 32.7(12) . . . . ?
C029 N00Y C01F C023 -147.8(9) . . . . ?
C029 N00Y C021 C01N 0.4(11) . . . . ?
C02A N00P C00T N00L 0.6(10) . . . . ?
C02A N00P C01I C015 -139.9(8) . . . . ?
C02B N00N C01U C01X -43.6(11) . . . . ?
C02B N00N C024 C028 -2.7(12) . . . . ?
C02B N00W C01A C017 11.1(13) . . . . ?
C02B N00W C01A C01P -166.3(8) . . . . ?
C02B N00W C028 C024 -2.9(11) . . . . ?
C02C C010 C01K C019 177.5(7) . . . . ?
C02C C010 C01M C01O -178.1(7) . . . . ?
C02C N018 C01V C01L 176.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
