#------------------------------------------------------------------------------
#$Date: 2020-03-06 01:41:39 +0200 (Fri, 06 Mar 2020) $
#$Revision: 249087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134345
loop_
_publ_author_name
'Guo, Qing-Hui'
'Zhou, Jiawang'
'Mao, Haochuan'
'Qiu, Yunyan'
'Nguyen, Minh T.'
'Feng, Yuanning'
'Liang, Jiaqi'
'Shen, Dengke'
'Li, Penghao'
'Liu, Zhichang'
'Wasielewski, Michael R.'
'Stoddart, J. Fraser'
_publ_section_title
;
 TetrazineBox: A Structurally Transformative ToolBox.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01114
_journal_year                    2020
_chemical_formula_moiety         '4(F6 P), C40 H32 N12, 4(C2 H3 N), C20 H12'
_chemical_formula_sum            'C68 H56 F24 N16 P4'
_chemical_formula_weight         1677.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                81.996(3)
_cell_angle_beta                 89.523(3)
_cell_angle_gamma                67.586(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8276(8)
_cell_length_b                   13.2652(9)
_cell_length_c                   13.6121(10)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.82
_cell_measurement_theta_min      3.28
_cell_volume                     1787.7(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13150
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.817
_diffrn_reflns_theta_max         66.817
_diffrn_reflns_theta_min         3.282
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1091 before and 0.0321 after correction.
The Ratio of minimum to maximum transmission is 0.8704.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0719P)²+2.2417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5818
_reflns_number_total             6118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01114_si_008.cif
_cod_data_source_block           4_Perylene
_cod_database_code               4134345
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C014(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00Y(H00Y),
 C010(H010), C011(H011), C012(H012), C013(H013), C015(H015), C016(H016),
 C01A(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I)
2.c Idealised Me refined as rotating group:
 C01H(H01L,H01M,H01N), C01K(H01H,H01J,H01K)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.24545(6) 0.17851(5) 0.00295(4) 0.02325(17) Uani 1 1 d . . . . .
P002 P 0.37775(7) 0.35939(6) 0.54475(5) 0.03207(19) Uani 1 1 d . . . . .
F003 F 0.28312(17) 0.15173(12) 0.12038(11) 0.0387(4) Uani 1 1 d . . . . .
F004 F 0.31854(16) 0.33588(13) 0.65104(12) 0.0379(4) Uani 1 1 d . . . . .
F005 F 0.20979(17) 0.20582(13) -0.11348(11) 0.0381(4) Uani 1 1 d . . . . .
F006 F 0.34927(18) 0.48120(14) 0.56373(14) 0.0445(4) Uani 1 1 d . . . . .
F007 F 0.2735(2) 0.05252(13) 0.00020(13) 0.0480(5) Uani 1 1 d . . . . .
F008 F 0.09364(17) 0.20311(17) 0.02502(14) 0.0504(5) Uani 1 1 d . . . . .
F009 F 0.4355(2) 0.38053(17) 0.43990(14) 0.0536(5) Uani 1 1 d . . . . .
F00A F 0.2178(2) 0.30520(13) 0.00872(12) 0.0503(5) Uani 1 1 d . . . . .
F00B F 0.23029(18) 0.39973(17) 0.49541(13) 0.0493(5) Uani 1 1 d . . . . .
F00C F 0.52308(17) 0.31661(17) 0.59822(16) 0.0533(5) Uani 1 1 d . . . . .
F00D F 0.39849(18) 0.1551(2) -0.01623(14) 0.0574(5) Uani 1 1 d . . . . .
F00E F 0.4050(2) 0.23445(15) 0.52985(14) 0.0500(5) Uani 1 1 d . . . . .
N00F N 0.47507(19) -0.24000(15) 0.85409(14) 0.0199(4) Uani 1 1 d . . . . .
N00G N -0.03102(18) 0.42680(15) 0.24290(14) 0.0187(4) Uani 1 1 d . . . . .
N00H N 0.2800(2) 0.09312(16) 0.45932(15) 0.0242(4) Uani 1 1 d . . . . .
N00I N 0.1984(2) 0.11666(16) 0.64731(15) 0.0256(4) Uani 1 1 d . . . . .
N00J N 0.3447(2) 0.01472(16) 0.53344(15) 0.0245(4) Uani 1 1 d . . . . .
N00K N 0.1327(2) 0.19504(17) 0.57311(15) 0.0257(4) Uani 1 1 d . . . . .
N00L N -0.2065(2) 0.49996(19) 0.79697(18) 0.0348(5) Uani 1 1 d . . . . .
C00M C -0.4155(2) 0.39617(17) 0.08391(16) 0.0191(4) Uani 1 1 d . . . . .
C00N C -0.2214(2) 0.47732(17) 0.12529(16) 0.0200(5) Uani 1 1 d . . . . .
N00O N 0.3733(3) -0.2325(2) 0.14617(18) 0.0389(6) Uani 1 1 d . . . . .
C00P C -0.3415(2) 0.50975(18) 0.17316(17) 0.0209(5) Uani 1 1 d . . . . .
H00P H -0.3576 0.5596 0.2201 0.025 Uiso 1 1 calc R . . . .
C00Q C 0.4710(2) -0.1595(2) 0.68697(17) 0.0236(5) Uani 1 1 d . . . . .
H00Q H 0.5049 -0.1649 0.6225 0.028 Uiso 1 1 calc R . . . .
C00R C -0.4379(2) 0.46938(18) 0.15247(17) 0.0206(5) Uani 1 1 d . . . . .
H00R H -0.5197 0.4918 0.1853 0.025 Uiso 1 1 calc R . . . .
C00S C -0.2982(2) 0.36799(18) 0.03276(16) 0.0213(5) Uani 1 1 d . . . . .
H00S H -0.2840 0.3211 -0.0165 0.026 Uiso 1 1 calc R . . . .
C00T C -0.1103(2) 0.50980(18) 0.15718(17) 0.0219(5) Uani 1 1 d . . . . .
H00A H -0.0517 0.5117 0.1013 0.026 Uiso 1 1 calc R . . . .
H00B H -0.1482 0.5841 0.1773 0.026 Uiso 1 1 calc R . . . .
C00U C -0.0640(2) 0.4444(2) 0.33633(17) 0.0235(5) Uani 1 1 d . . . . .
H00U H -0.1324 0.5117 0.3479 0.028 Uiso 1 1 calc R . . . .
C00V C 0.3007(2) 0.02965(19) 0.62442(17) 0.0221(5) Uani 1 1 d . . . . .
C00W C 0.1028(2) 0.26692(19) 0.39852(18) 0.0217(5) Uani 1 1 d . . . . .
C00X C 0.3696(2) -0.06239(18) 0.70653(17) 0.0208(5) Uani 1 1 d . . . . .
C00Y C 0.3834(2) -0.14489(18) 0.87591(17) 0.0205(5) Uani 1 1 d . . . . .
H00Y H 0.3559 -0.1399 0.9421 0.025 Uiso 1 1 calc R . . . .
C00Z C 0.1757(2) 0.17994(19) 0.48191(17) 0.0219(5) Uani 1 1 d . . . . .
C010 C 0.5216(2) -0.24741(19) 0.76243(18) 0.0232(5) Uani 1 1 d . . . . .
H010 H 0.5901 -0.3140 0.7494 0.028 Uiso 1 1 calc R . . . .
C011 C 0.0667(2) 0.33300(19) 0.22495(18) 0.0229(5) Uani 1 1 d . . . . .
H011 H 0.0887 0.3227 0.1584 0.027 Uiso 1 1 calc R . . . .
C012 C -0.2017(2) 0.40818(18) 0.05346(16) 0.0219(5) Uani 1 1 d . . . . .
H012 H -0.1217 0.3884 0.0184 0.026 Uiso 1 1 calc R . . . .
C013 C 0.3287(2) -0.05442(18) 0.80314(17) 0.0217(5) Uani 1 1 d . . . . .
H013 H 0.2639 0.0125 0.8190 0.026 Uiso 1 1 calc R . . . .
C014 C 0.5135(2) -0.34210(18) 0.92954(17) 0.0217(5) Uani 1 1 d . . . . .
H01A H 0.5102 -0.3227 0.9974 0.026 Uiso 1 1 calc R . . . .
H01B H 0.6057 -0.3933 0.9198 0.026 Uiso 1 1 calc R . . . .
C015 C 0.0017(2) 0.3649(2) 0.41519(18) 0.0254(5) Uani 1 1 d . . . . .
H015 H -0.0221 0.3770 0.4811 0.030 Uiso 1 1 calc R . . . .
C016 C 0.1353(2) 0.25168(19) 0.30148(18) 0.0233(5) Uani 1 1 d . . . . .
H016 H 0.2043 0.1856 0.2880 0.028 Uiso 1 1 calc R . . . .
C017 C -0.1130(2) 0.1056(2) 0.48645(19) 0.0246(5) Uani 1 1 d . . . . .
C018 C -0.0801(2) 0.1265(2) 0.30625(19) 0.0259(5) Uani 1 1 d . . . . .
C019 C 0.0723(2) -0.0398(2) 0.41422(19) 0.0256(5) Uani 1 1 d . . . . .
C01A C -0.1882(2) 0.2297(2) 0.2958(2) 0.0277(5) Uani 1 1 d . . . . .
H01C H -0.2149 0.2720 0.2318 0.033 Uiso 1 1 calc R . . . .
C01B C 0.4196(3) -0.1800(2) 0.17990(19) 0.0302(6) Uani 1 1 d . . . . .
C01C C -0.0402(2) 0.06319(19) 0.40295(19) 0.0239(5) Uani 1 1 d . . . . .
C01D C -0.2181(2) 0.2080(2) 0.4700(2) 0.0287(5) Uani 1 1 d . . . . .
H01D H -0.2666 0.2370 0.5250 0.034 Uiso 1 1 calc R . . . .
C01E C 0.1392(3) -0.0732(2) 0.3305(2) 0.0323(6) Uani 1 1 d . . . . .
H01E H 0.2161 -0.1399 0.3374 0.039 Uiso 1 1 calc R . . . .
C01F C -0.2547(3) 0.2693(2) 0.3763(2) 0.0308(6) Uani 1 1 d . . . . .
H01F H -0.3265 0.3394 0.3681 0.037 Uiso 1 1 calc R . . . .
C01G C -0.0100(3) 0.0856(2) 0.2232(2) 0.0334(6) Uani 1 1 d . . . . .
H01G H -0.0377 0.1261 0.1586 0.040 Uiso 1 1 calc R . . . .
C01H C 0.4755(3) -0.1111(2) 0.2219(2) 0.0338(6) Uani 1 1 d . . . . .
H01L H 0.4478 -0.0393 0.1797 0.051 Uiso 1 1 calc GR . . . .
H01M H 0.5733 -0.1468 0.2258 0.051 Uiso 1 1 calc GR . . . .
H01N H 0.4431 -0.1007 0.2887 0.051 Uiso 1 1 calc GR . . . .
C01I C 0.0979(3) -0.0125(2) 0.2357(2) 0.0372(6) Uani 1 1 d . . . . .
H01I H 0.1452 -0.0397 0.1797 0.045 Uiso 1 1 calc R . . . .
C01J C -0.2005(3) 0.4372(3) 0.7482(3) 0.0497(8) Uani 1 1 d . . . . .
C01K C -0.2040(5) 0.3607(4) 0.6799(4) 0.0788(14) Uani 1 1 d . . . . .
H01H H -0.2272 0.4006 0.6121 0.118 Uiso 1 1 calc GR . . . .
H01J H -0.2712 0.3302 0.7004 0.118 Uiso 1 1 calc GR . . . .
H01K H -0.1160 0.3006 0.6818 0.118 Uiso 1 1 calc GR . . . .
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 F003 179.15(10) . . ?
F005 P001 F00A 91.17(9) . . ?
F007 P001 F003 90.21(9) . . ?
F007 P001 F005 90.28(9) . . ?
F007 P001 F00A 178.55(9) . . ?
F007 P001 F00D 89.96(12) . . ?
F008 P001 F003 89.90(10) . . ?
F008 P001 F005 90.78(10) . . ?
F008 P001 F007 90.93(11) . . ?
F008 P001 F00A 88.95(11) . . ?
F008 P001 F00D 178.29(10) . . ?
F00A P001 F003 88.34(8) . . ?
F00D P001 F003 88.63(10) . . ?
F00D P001 F005 90.67(10) . . ?
F00D P001 F00A 90.12(12) . . ?
F006 P002 F004 89.59(9) . . ?
F006 P002 F009 91.41(10) . . ?
F006 P002 F00B 89.92(10) . . ?
F006 P002 F00C 90.75(10) . . ?
F006 P002 F00E 177.72(10) . . ?
F009 P002 F004 178.96(10) . . ?
F009 P002 F00B 91.14(11) . . ?
F009 P002 F00C 91.23(11) . . ?
F009 P002 F00E 90.86(10) . . ?
F00B P002 F004 88.55(9) . . ?
F00B P002 F00E 90.24(11) . . ?
F00C P002 F004 89.07(10) . . ?
F00C P002 F00B 177.52(11) . . ?
F00C P002 F00E 88.99(11) . . ?
F00E P002 F004 88.15(9) . . ?
C00Y N00F C014 119.27(19) . . ?
C010 N00F C00Y 120.84(19) . . ?
C010 N00F C014 119.50(19) . . ?
C00U N00G C00T 119.55(19) . . ?
C011 N00G C00T 119.29(19) . . ?
C011 N00G C00U 121.0(2) . . ?
N00J N00H C00Z 117.3(2) . . ?
N00K N00I C00V 117.3(2) . . ?
N00H N00J C00V 117.0(2) . . ?
N00I N00K C00Z 117.0(2) . . ?
C00R C00M C014 120.2(2) . 2_556 ?
C00S C00M C00R 119.3(2) . . ?
C00S C00M C014 120.4(2) . 2_556 ?
C00P C00N C00T 119.9(2) . . ?
C00P C00N C012 119.3(2) . . ?
C012 C00N C00T 120.7(2) . . ?
C00N C00P H00P 120.0 . . ?
C00R C00P C00N 120.1(2) . . ?
C00R C00P H00P 120.0 . . ?
C00X C00Q H00Q 120.4 . . ?
C010 C00Q H00Q 120.4 . . ?
C010 C00Q C00X 119.2(2) . . ?
C00M C00R H00R 119.8 . . ?
C00P C00R C00M 120.5(2) . . ?
C00P C00R H00R 119.8 . . ?
C00M C00S H00S 119.9 . . ?
C012 C00S C00M 120.2(2) . . ?
C012 C00S H00S 119.9 . . ?
N00G C00T C00N 108.52(17) . . ?
N00G C00T H00A 110.0 . . ?
N00G C00T H00B 110.0 . . ?
C00N C00T H00A 110.0 . . ?
C00N C00T H00B 110.0 . . ?
H00A C00T H00B 108.4 . . ?
N00G C00U H00U 120.0 . . ?
N00G C00U C015 119.9(2) . . ?
C015 C00U H00U 120.0 . . ?
N00I C00V N00J 125.9(2) . . ?
N00I C00V C00X 117.7(2) . . ?
N00J C00V C00X 116.4(2) . . ?
C015 C00W C00Z 121.4(2) . . ?
C016 C00W C00Z 120.1(2) . . ?
C016 C00W C015 118.6(2) . . ?
C00Q C00X C00V 120.8(2) . . ?
C013 C00X C00Q 118.9(2) . . ?
C013 C00X C00V 120.2(2) . . ?
N00F C00Y H00Y 119.6 . . ?
N00F C00Y C013 120.8(2) . . ?
C013 C00Y H00Y 119.6 . . ?
N00H C00Z C00W 117.0(2) . . ?
N00K C00Z N00H 125.6(2) . . ?
N00K C00Z C00W 117.4(2) . . ?
N00F C010 C00Q 120.8(2) . . ?
N00F C010 H010 119.6 . . ?
C00Q C010 H010 119.6 . . ?
N00G C011 H011 119.5 . . ?
N00G C011 C016 121.0(2) . . ?
C016 C011 H011 119.5 . . ?
C00N C012 H012 119.8 . . ?
C00S C012 C00N 120.5(2) . . ?
C00S C012 H012 119.8 . . ?
C00X C013 H013 120.4 . . ?
C00Y C013 C00X 119.3(2) . . ?
C00Y C013 H013 120.4 . . ?
N00F C014 C00M 107.88(17) . 2_556 ?
N00F C014 H01A 110.1 . . ?
N00F C014 H01B 110.1 . . ?
C00M C014 H01A 110.1 2_556 . ?
C00M C014 H01B 110.1 2_556 . ?
H01A C014 H01B 108.4 . . ?
C00U C015 C00W 120.1(2) . . ?
C00U C015 H015 119.9 . . ?
C00W C015 H015 119.9 . . ?
C00W C016 H016 120.3 . . ?
C011 C016 C00W 119.4(2) . . ?
C011 C016 H016 120.3 . . ?
C01C C017 C019 118.8(2) . 2_556 ?
C01D C017 C019 122.9(2) . 2_556 ?
C01D C017 C01C 118.3(2) . . ?
C01A C018 C01C 119.3(2) . . ?
C01A C018 C01G 121.1(2) . . ?
C01G C018 C01C 119.6(2) . . ?
C01C C019 C017 119.5(2) . 2_556 ?
C01E C019 C017 122.5(2) . 2_556 ?
C01E C019 C01C 118.0(2) . . ?
C018 C01A H01C 119.6 . . ?
C01F C01A C018 120.9(2) . . ?
C01F C01A H01C 119.6 . . ?
N00O C01B C01H 178.6(3) . . ?
C018 C01C C017 118.9(2) . . ?
C019 C01C C017 121.6(2) . . ?
C019 C01C C018 119.4(2) . . ?
C017 C01D H01D 118.9 . . ?
C01F C01D C017 122.3(2) . . ?
C01F C01D H01D 118.9 . . ?
C019 C01E H01E 118.8 . . ?
C019 C01E C01I 122.5(2) . . ?
C01I C01E H01E 118.8 . . ?
C01A C01F C01D 120.3(2) . . ?
C01A C01F H01F 119.8 . . ?
C01D C01F H01F 119.8 . . ?
C018 C01G H01G 120.0 . . ?
C01I C01G C018 120.0(2) . . ?
C01I C01G H01G 120.0 . . ?
C01B C01H H01L 109.5 . . ?
C01B C01H H01M 109.5 . . ?
C01B C01H H01N 109.5 . . ?
H01L C01H H01M 109.5 . . ?
H01L C01H H01N 109.5 . . ?
H01M C01H H01N 109.5 . . ?
C01E C01I H01I 119.8 . . ?
C01G C01I C01E 120.4(3) . . ?
C01G C01I H01I 119.8 . . ?
N00L C01J C01K 175.1(4) . . ?
C01J C01K H01H 109.5 . . ?
C01J C01K H01J 109.5 . . ?
C01J C01K H01K 109.5 . . ?
H01H C01K H01J 109.5 . . ?
H01H C01K H01K 109.5 . . ?
H01J C01K H01K 109.5 . . ?
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 F003 1.6093(15) . ?
P001 F005 1.5924(15) . ?
P001 F007 1.5866(16) . ?
P001 F008 1.5839(17) . ?
P001 F00A 1.6039(16) . ?
P001 F00D 1.5916(18) . ?
P002 F004 1.6164(17) . ?
P002 F006 1.5836(17) . ?
P002 F009 1.5858(19) . ?
P002 F00B 1.5978(18) . ?
P002 F00C 1.5971(19) . ?
P002 F00E 1.6109(18) . ?
N00F C00Y 1.345(3) . ?
N00F C010 1.344(3) . ?
N00F C014 1.501(3) . ?
N00G C00T 1.499(3) . ?
N00G C00U 1.346(3) . ?
N00G C011 1.343(3) . ?
N00H N00J 1.324(3) . ?
N00H C00Z 1.341(3) . ?
N00I N00K 1.328(3) . ?
N00I C00V 1.333(3) . ?
N00J C00V 1.336(3) . ?
N00K C00Z 1.336(3) . ?
N00L C01J 1.118(4) . ?
C00M C00R 1.394(3) . ?
C00M C00S 1.390(3) . ?
C00M C014 1.515(3) 2_556 ?
C00N C00P 1.392(3) . ?
C00N C00T 1.510(3) . ?
C00N C012 1.393(3) . ?
N00O C01B 1.143(4) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.389(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.396(3) . ?
C00Q C010 1.380(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C012 1.388(3) . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00U H00U 0.9500 . ?
C00U C015 1.377(3) . ?
C00V C00X 1.495(3) . ?
C00W C00Z 1.482(3) . ?
C00W C015 1.390(3) . ?
C00W C016 1.386(3) . ?
C00X C013 1.389(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.382(3) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C016 1.375(3) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 C00M 1.515(3) 2_556 ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 C019 1.474(4) 2_556 ?
C017 C01C 1.434(3) . ?
C017 C01D 1.390(4) . ?
C018 C01A 1.410(3) . ?
C018 C01C 1.432(4) . ?
C018 C01G 1.411(4) . ?
C019 C017 1.474(4) 2_556 ?
C019 C01C 1.431(3) . ?
C019 C01E 1.379(4) . ?
C01A H01C 0.9500 . ?
C01A C01F 1.361(4) . ?
C01B C01H 1.449(4) . ?
C01D H01D 0.9500 . ?
C01D C01F 1.386(4) . ?
C01E H01E 0.9500 . ?
C01E C01I 1.399(4) . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C01I 1.367(4) . ?
C01H H01L 0.9800 . ?
C01H H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01I H01I 0.9500 . ?
C01J C01K 1.480(5) . ?
C01K H01H 0.9800 . ?
C01K H01J 0.9800 . ?
C01K H01K 0.9800 . ?
