#------------------------------------------------------------------------------
#$Date: 2020-03-06 01:41:13 +0200 (Fri, 06 Mar 2020) $
#$Revision: 249085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/43/4134343.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_4134343
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), 2(C22 H18 N4), 2(C H1.5 N0.5)'
_chemical_formula_sum            'C46 H39 F24 N9 P4'
_chemical_formula_weight         1297.74
_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             2017-05-10
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                106.7410(10)
_cell_angle_beta                 99.5330(10)
_cell_angle_gamma                110.0920(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3898(4)
_cell_length_b                   14.5809(4)
_cell_length_c                   15.0625(4)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      3.21
_cell_volume                     2527.68(13)
_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      99.97
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0676
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58261
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.976
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0739 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.7763.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         8893
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0607
_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)+(0.0800P)²+3.6463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7821
_reflns_number_total             8893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01114_si_006.cif
_cod_data_source_block           7PF6
_cod_original_cell_volume        2527.68(12)
_cod_database_code               4134343
_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.
;
_shelx_estimated_absorpt_t_max   0.750
_shelx_estimated_absorpt_t_min   0.513
_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. Restrained distances
 C1-N1AA = N3-C4
 1.16 with sigma of 0.02
 C1-C1_$1
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: F00V(0.5) F01O(0.5) F021(0.5) F023(0.5) F1(0.5) F2(0.5) F3(0.5)
 F4(0.5) H1A(0.5) H1B(0.5) H1C(0.5) N1AA(0.5) N3(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C01L(H01A,H01B), C01S(H01C,H01F), C026(H02A,H02B), C028(H02C,H02D)
5.b Aromatic/amide H refined with riding coordinates:
 C018(H018), C019(H019), C01A(H01G), C01C(H01I), C01D(H01D), C01E(H01E),
 C01G(H01J), C01H(H01H), C01I(H01L), C01J(H01M), C01K(H01K), C01M(H01O),
 C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C022(H022), C024(H024), C025(H025), C027(H027)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_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 0.13408(8) 0.44147(7) 0.79514(6) 0.0421(2) Uani 1 1 d . . . . .
P002 P 0.55457(8) -0.16432(8) 0.24746(7) 0.0503(2) Uani 1 1 d . . . . .
P003 P 0.23284(8) 0.51253(8) 0.46317(6) 0.0518(3) Uani 1 1 d . . . . .
P004 P 1.08789(10) 0.82321(8) 0.92567(7) 0.0526(3) Uani 1 1 d . . . . .
F005 F 0.20845(17) 0.50085(17) 0.74042(15) 0.0524(5) Uani 1 1 d . . . . .
F006 F 1.00900(19) 0.75512(16) 0.97369(14) 0.0536(5) Uani 1 1 d . . . . .
F007 F 0.05891(19) 0.38075(16) 0.85009(15) 0.0550(5) Uani 1 1 d . . . . .
F008 F 1.1703(2) 0.76866(18) 0.94070(16) 0.0597(6) Uani 1 1 d . . . . .
F009 F 0.62771(19) -0.23212(18) 0.23821(17) 0.0604(6) Uani 1 1 d . . . . .
F00A F 0.29687(19) 0.57676(18) 0.40499(17) 0.0634(6) Uani 1 1 d . . . . .
F00B F 1.1524(2) 0.91234(16) 1.03295(16) 0.0662(6) Uani 1 1 d . . . . .
F00C F 0.6293(2) -0.09243(19) 0.20086(19) 0.0669(6) Uani 1 1 d . . . . .
F00D F 0.3078(2) 0.44733(18) 0.45133(16) 0.0631(6) Uani 1 1 d . . . . .
F00E F 0.6364(2) -0.08753(19) 0.35317(17) 0.0701(7) Uani 1 1 d . . . . .
F00F F 1.0207(2) 0.7339(2) 0.82124(16) 0.0708(7) Uani 1 1 d . . . . .
F00G F 0.48180(19) -0.0969(2) 0.2571(2) 0.0752(7) Uani 1 1 d . . . . .
F00H F 0.3246(2) 0.5952(2) 0.56302(16) 0.0683(7) Uani 1 1 d . . . . .
F00I F 0.4726(2) -0.24242(19) 0.14164(16) 0.0680(6) Uani 1 1 d . . . . .
F00J F 0.4805(2) -0.23687(19) 0.29423(18) 0.0695(6) Uani 1 1 d . . . . .
N00K N 0.8571(2) 0.82809(19) 1.09501(17) 0.0337(5) Uani 1 1 d . . . . .
F00L F 0.14369(19) 0.4308(2) 0.36269(16) 0.0784(8) Uani 1 1 d . . . . .
N00M N 0.4802(2) 0.7901(2) 0.76042(19) 0.0373(6) Uani 1 1 d . . . . .
N00N N 0.5681(2) 0.7961(2) 0.82165(18) 0.0361(6) Uani 1 1 d . . . . .
F00O F 1.0043(3) 0.8776(3) 0.9120(2) 0.0884(9) Uani 1 1 d . . . . .
F00P F 1.1653(3) 0.8919(2) 0.87957(19) 0.0802(8) Uani 1 1 d . . . . .
N00Q N 0.2347(2) 0.0226(2) 0.43443(18) 0.0361(6) Uani 1 1 d . . . . .
N00R N 0.2072(2) -0.0770(2) 0.37800(18) 0.0360(6) Uani 1 1 d . . . . .
N00S N 0.1658(2) -0.4149(2) 0.14377(19) 0.0395(6) Uani 1 1 d . . . . .
N00T N 0.1254(2) 0.7750(2) 0.58400(19) 0.0389(6) Uani 1 1 d . . . . .
N00U N 0.4000(2) 0.4046(2) 0.6223(2) 0.0440(7) Uani 1 1 d . . . . .
F00V F 0.1117(8) 0.5397(8) 0.8382(8) 0.066(3) Uani 0.5 1 d . . P A 1
F00W F 0.1712(2) 0.4482(3) 0.52039(19) 0.1023(11) Uani 1 1 d . . . . .
C00X C 0.2414(2) -0.0965(2) 0.2984(2) 0.0337(6) Uani 1 1 d . . . . .
C00Y C 0.0227(2) 1.0499(2) 0.7416(2) 0.0347(6) Uani 1 1 d . . . . .
F00Z F 0.1615(3) 0.5793(3) 0.47413(19) 0.1169(14) Uani 1 1 d . . . . .
C010 C 0.0202(2) 0.8813(2) 0.5950(2) 0.0364(7) Uani 1 1 d . . . . .
C011 C 0.5568(2) 0.7705(2) 0.8987(2) 0.0357(6) Uani 1 1 d . . . . .
C012 C 0.2913(2) 0.7632(2) 0.7086(2) 0.0367(7) Uani 1 1 d . . . . .
C013 C 0.6619(2) 0.7870(2) 0.9659(2) 0.0326(6) Uani 1 1 d . . . . .
C014 C 0.3812(2) 0.7596(2) 0.7773(2) 0.0368(7) Uani 1 1 d . . . . .
C015 C 0.3307(2) 0.2078(2) 0.4834(2) 0.0382(7) Uani 1 1 d . . . . .
C016 C 0.2142(2) -0.2084(2) 0.2442(2) 0.0358(7) Uani 1 1 d . . . . .
C017 C 0.2961(2) 0.1005(2) 0.4111(2) 0.0351(6) Uani 1 1 d . . . . .
C018 C 0.3004(2) -0.0179(3) 0.2684(2) 0.0385(7) Uani 1 1 d . . . . .
H018 H 0.3202 -0.0342 0.2099 0.046 Uiso 1 1 calc R . . . .
C019 C 0.1764(3) -0.3818(3) 0.2397(2) 0.0423(7) Uani 1 1 d . . . . .
H019 H 0.1673 -0.4303 0.2716 0.051 Uiso 1 1 calc R . . . .
C01A C 0.2022(3) -0.2453(3) 0.1455(2) 0.0399(7) Uani 1 1 d . . . . .
H01G H 0.2110 -0.1985 0.1117 0.048 Uiso 1 1 calc R . . . .
C01B C 0.7498(3) 0.5396(2) 0.8686(2) 0.0402(7) Uani 1 1 d . . . . .
C01C C 0.2690(3) 0.2293(3) 0.5450(2) 0.0408(7) Uani 1 1 d . . . . .
H01I H 0.2013 0.1752 0.5400 0.049 Uiso 1 1 calc R . . . .
C01D C -0.0379(2) 0.9482(2) 0.7333(2) 0.0370(7) Uani 1 1 d . . . . .
H01D H -0.0788 0.9360 0.7778 0.044 Uiso 1 1 calc R . . . .
C01E C -0.0394(2) 0.8640(3) 0.6603(2) 0.0388(7) Uani 1 1 d . . . . .
H01E H -0.0813 0.7941 0.6548 0.047 Uiso 1 1 calc R . . . .
C01F C 0.5513(3) 0.5316(2) 0.7683(2) 0.0417(8) Uani 1 1 d . . . . .
C01G C 0.7505(3) 0.5989(2) 0.8118(2) 0.0407(7) Uani 1 1 d . . . . .
H01J H 0.8191 0.6423 0.8066 0.049 Uiso 1 1 calc R . . . .
C01H C 0.0776(3) 1.0672(3) 0.6738(2) 0.0412(7) Uani 1 1 d . . . . .
H01H H 0.1160 1.1369 0.6773 0.049 Uiso 1 1 calc R . . . .
C01I C 0.1776(3) -0.3491(3) 0.0970(2) 0.0413(7) Uani 1 1 d . . . . .
H01L H 0.1690 -0.3742 0.0293 0.050 Uiso 1 1 calc R . . . .
C01J C 0.3287(3) 0.0842(3) 0.3271(2) 0.0405(7) Uani 1 1 d . . . . .
H01M H 0.3690 0.1415 0.3108 0.049 Uiso 1 1 calc R . . . .
C01K C 0.0768(3) 0.9829(3) 0.6008(2) 0.0418(7) Uani 1 1 d . . . . .
H01K H 0.1151 0.9952 0.5548 0.050 Uiso 1 1 calc R . . . .
C01L C 0.0352(3) 0.7920(3) 0.5266(2) 0.0424(7) Uani 1 1 d . . . . .
H01A H -0.0350 0.7274 0.5000 0.051 Uiso 1 1 calc R . . . .
H01B H 0.0565 0.8100 0.4719 0.051 Uiso 1 1 calc R . . . .
C01M C 0.2003(3) -0.2788(3) 0.2914(2) 0.0416(7) Uani 1 1 d . . . . .
H01O H 0.2073 -0.2558 0.3588 0.050 Uiso 1 1 calc R . . . .
C01N C 0.1806(3) 0.6964(3) 0.6884(2) 0.0409(7) Uani 1 1 d . . . . .
H01N H 0.1611 0.6457 0.7176 0.049 Uiso 1 1 calc R . . . .
F01O F 0.0282(7) 0.3994(7) 0.7013(7) 0.066(2) Uani 0.5 1 d . . P A 1
C01P C 0.7604(3) 0.8617(3) 0.9715(3) 0.0466(8) Uani 1 1 d . . . . .
H01P H 0.7623 0.9003 0.9301 0.056 Uiso 1 1 calc R . . . .
C01Q C 0.3645(3) 0.7298(3) 0.8552(3) 0.0470(8) Uani 1 1 d . . . . .
H01Q H 0.2930 0.7066 0.8647 0.056 Uiso 1 1 calc R . . . .
C01R C 0.3051(3) 0.3285(3) 0.6132(2) 0.0422(7) Uani 1 1 d . . . . .
H01R H 0.2614 0.3428 0.6545 0.051 Uiso 1 1 calc R . . . .
C01S C 0.9628(3) 0.8583(2) 1.1714(2) 0.0379(7) Uani 1 1 d . . . . .
H01C H 1.0270 0.8779 1.1455 0.046 Uiso 1 1 calc R . . . .
H01F H 0.9591 0.7979 1.1905 0.046 Uiso 1 1 calc R . . . .
C01T C 0.8572(3) 0.8813(3) 1.0373(3) 0.0502(9) Uani 1 1 d . . . . .
H01T H 0.9253 0.9342 1.0412 0.060 Uiso 1 1 calc R . . . .
C01U C 0.3157(3) 0.8357(3) 0.6636(3) 0.0524(9) Uani 1 1 d . . . . .
H01U H 0.3908 0.8819 0.6753 0.063 Uiso 1 1 calc R . . . .
C01V C 0.6639(3) 0.7310(3) 1.0254(3) 0.0488(8) Uani 1 1 d . . . . .
H01V H 0.5968 0.6774 1.0222 0.059 Uiso 1 1 calc R . . . .
C01W C 0.6513(3) 0.5953(3) 0.7619(2) 0.0418(7) Uani 1 1 d . . . . .
H01W H 0.6523 0.6368 0.7234 0.050 Uiso 1 1 calc R . . . .
C01X C 0.5510(3) 0.4785(3) 0.8318(3) 0.0481(8) Uani 1 1 d . . . . .
H01X H 0.4828 0.4397 0.8409 0.058 Uiso 1 1 calc R . . . .
C01Y C 0.0993(3) 0.7041(2) 0.6258(2) 0.0412(7) Uani 1 1 d . . . . .
H01Y H 0.0235 0.6584 0.6122 0.049 Uiso 1 1 calc R . . . .
C01Z C 0.6497(3) 0.4821(3) 0.8817(3) 0.0465(8) Uani 1 1 d . . . . .
H01Z H 0.6493 0.4455 0.9247 0.056 Uiso 1 1 calc R . . . .
C020 C 0.4628(3) 0.3865(3) 0.5642(3) 0.0520(9) Uani 1 1 d . . . . .
H020 H 0.5312 0.4417 0.5721 0.062 Uiso 1 1 calc R . . . .
F021 F 0.2325(5) 0.4713(6) 0.8791(5) 0.0695(17) Uani 0.5 1 d . . P A 1
C022 C 0.4552(3) 0.7350(3) 0.9183(3) 0.0484(8) Uani 1 1 d . . . . .
H022 H 0.4488 0.7153 0.9727 0.058 Uiso 1 1 calc R . . . .
F023 F 0.1459(7) 0.3336(5) 0.7411(6) 0.0693(18) Uani 0.5 1 d . . P A 1
C024 C 0.2316(3) 0.8406(3) 0.6023(3) 0.0545(9) Uani 1 1 d . . . . .
H024 H 0.2486 0.8910 0.5725 0.065 Uiso 1 1 calc R . . . .
C025 C 0.7626(3) 0.7525(3) 1.0896(3) 0.0459(8) Uani 1 1 d . . . . .
H025 H 0.7634 0.7133 1.1301 0.055 Uiso 1 1 calc R . . . .
C026 C 0.8532(3) 0.5263(3) 0.9072(3) 0.0451(8) Uani 1 1 d . . . . .
H02A H 0.9179 0.5746 0.8955 0.054 Uiso 1 1 calc R . . . .
H02B H 0.8687 0.5431 0.9780 0.054 Uiso 1 1 calc R . . . .
C027 C 0.4294(3) 0.2892(3) 0.4936(3) 0.0504(9) Uani 1 1 d . . . . .
H027 H 0.4735 0.2775 0.4519 0.060 Uiso 1 1 calc R . . . .
C028 C 0.4427(3) 0.5112(3) 0.7008(3) 0.0501(9) Uani 1 1 d . . . . .
H02C H 0.3879 0.5139 0.7371 0.060 Uiso 1 1 calc R . . . .
H02D H 0.4543 0.5657 0.6720 0.060 Uiso 1 1 calc R . . . .
F1 F 0.2275(5) 0.5313(5) 0.9006(4) 0.0682(16) Uani 0.5 1 d . . P A 2
F2 F 0.2149(10) 0.3824(8) 0.7989(7) 0.111(3) Uani 0.5 1 d . . P A 2
F3 F 0.0535(10) 0.3599(8) 0.7014(7) 0.114(4) Uani 0.5 1 d . . P A 2
F4 F 0.0696(8) 0.5117(10) 0.8075(11) 0.082(4) Uani 0.5 1 d . . P A 2
C1 C 0.5296(4) 0.0524(5) 0.5007(4) 0.0846(18) Uani 1 1 d D U . . .
H1A H 0.4976 0.0568 0.4395 0.127 Uiso 0.5 1 calc GR . P B 1
H1B H 0.6083 0.0669 0.5089 0.127 Uiso 0.5 1 calc GR . P B 1
H1C H 0.5228 0.1043 0.5548 0.127 Uiso 0.5 1 calc GR . P B 1
N1AA N 0.5680(8) 0.1220(8) 0.5029(8) 0.083(3) Uani 0.5 1 d D . P C 2
N3 N 0.5833(10) 1.0235(8) 0.9272(9) 0.100(3) Uani 0.5 1 d D . P D 2
C4 C 0.5329(6) 1.0139(5) 0.9695(5) 0.115(3) Uani 1 1 d D . . . .
H4A H 0.4897 0.9711 0.9015 0.172 Uiso 0.5 1 calc GR . P D 1
H4B H 0.5999 1.0013 0.9847 0.172 Uiso 0.5 1 calc GR . P D 1
H4C H 0.5543 1.0885 0.9804 0.172 Uiso 0.5 1 calc GR . P D 1
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 F007 179.64(12) . . ?
F005 P001 F01O 87.7(3) . . ?
F005 P001 F023 91.2(2) . . ?
F005 P001 F1 88.4(2) . . ?
F005 P001 F2 86.0(3) . . ?
F007 P001 F01O 92.2(4) . . ?
F007 P001 F023 88.4(2) . . ?
F007 P001 F1 91.8(2) . . ?
F00V P001 F005 89.1(4) . . ?
F00V P001 F007 91.2(4) . . ?
F00V P001 F01O 89.0(5) . . ?
F00V P001 F023 174.2(5) . . ?
F01O P001 F023 85.2(4) . . ?
F021 P001 F005 93.2(3) . . ?
F021 P001 F007 86.8(3) . . ?
F021 P001 F00V 95.9(5) . . ?
F021 P001 F01O 175.1(4) . . ?
F021 P001 F023 89.9(4) . . ?
F2 P001 F007 93.7(3) . . ?
F2 P001 F1 84.2(5) . . ?
F3 P001 F005 91.4(4) . . ?
F3 P001 F007 88.4(4) . . ?
F3 P001 F1 178.2(6) . . ?
F3 P001 F2 94.0(6) . . ?
F3 P001 F4 95.3(7) . . ?
F4 P001 F005 94.0(6) . . ?
F4 P001 F007 86.3(6) . . ?
F4 P001 F1 86.5(5) . . ?
F4 P001 F2 170.7(6) . . ?
F00C P002 F009 89.83(13) . . ?
F00C P002 F00E 90.40(14) . . ?
F00C P002 F00G 90.38(14) . . ?
F00C P002 F00I 89.97(14) . . ?
F00C P002 F00J 179.47(14) . . ?
F00E P002 F009 89.87(13) . . ?
F00E P002 F00G 89.97(14) . . ?
F00E P002 F00I 179.37(15) . . ?
F00G P002 F009 179.74(16) . . ?
F00G P002 F00I 90.54(14) . . ?
F00I P002 F009 89.62(13) . . ?
F00J P002 F009 89.65(13) . . ?
F00J P002 F00E 89.52(14) . . ?
F00J P002 F00G 90.15(15) . . ?
F00J P002 F00I 90.10(14) . . ?
F00A P003 F00D 88.60(13) . . ?
F00A P003 F00H 90.50(14) . . ?
F00H P003 F00D 88.56(13) . . ?
F00L P003 F00A 88.39(13) . . ?
F00L P003 F00D 90.77(15) . . ?
F00L P003 F00H 178.72(15) . . ?
F00W P003 F00A 178.95(18) . . ?
F00W P003 F00D 90.35(18) . . ?
F00W P003 F00H 89.41(15) . . ?
F00W P003 F00L 91.69(15) . . ?
F00W P003 F00Z 91.2(2) . . ?
F00Z P003 F00A 89.80(19) . . ?
F00Z P003 F00D 178.3(2) . . ?
F00Z P003 F00H 90.93(14) . . ?
F00Z P003 F00L 89.71(16) . . ?
F006 P004 F00B 87.71(12) . . ?
F008 P004 F006 89.69(12) . . ?
F008 P004 F00B 90.32(13) . . ?
F008 P004 F00F 90.42(13) . . ?
F008 P004 F00O 179.04(14) . . ?
F00F P004 F006 90.45(13) . . ?
F00F P004 F00B 178.01(15) . . ?
F00F P004 F00O 89.95(16) . . ?
F00O P004 F006 89.41(14) . . ?
F00O P004 F00B 89.28(16) . . ?
F00P P004 F006 179.03(13) . . ?
F00P P004 F008 90.96(15) . . ?
F00P P004 F00B 91.58(14) . . ?
F00P P004 F00F 90.25(15) . . ?
F00P P004 F00O 89.92(16) . . ?
C01T N00K C01S 119.5(3) . . ?
C01T N00K C025 120.3(3) . . ?
C025 N00K C01S 120.1(3) . . ?
N00N N00M C014 119.6(3) . . ?
N00M N00N C011 119.8(3) . . ?
C017 N00Q N00R 119.4(3) . . ?
N00Q N00R C00X 119.3(3) . . ?
C019 N00S C026 118.0(3) . 2_656 ?
C01I N00S C019 121.2(3) . . ?
C01I N00S C026 120.7(3) . 2_656 ?
C01Y N00T C01L 120.0(3) . . ?
C01Y N00T C024 120.8(3) . . ?
C024 N00T C01L 118.7(3) . . ?
C01R N00U C020 120.7(3) . . ?
C01R N00U C028 120.7(3) . . ?
C020 N00U C028 118.5(3) . . ?
N00R C00X C016 115.6(3) . . ?
N00R C00X C018 123.2(3) . . ?
C018 C00X C016 121.2(3) . . ?
C01D C00Y C01H 119.7(3) . . ?
C01D C00Y C01S 120.2(3) . 2_677 ?
C01H C00Y C01S 119.9(3) . 2_677 ?
C01E C010 C01L 120.3(3) . . ?
C01K C010 C01E 119.5(3) . . ?
C01K C010 C01L 119.8(3) . . ?
N00N C011 C013 115.2(3) . . ?
N00N C011 C022 123.1(3) . . ?
C022 C011 C013 121.6(3) . . ?
C01N C012 C014 121.5(3) . . ?
C01N C012 C01U 118.0(3) . . ?
C01U C012 C014 120.5(3) . . ?
C01P C013 C011 119.7(3) . . ?
C01P C013 C01V 117.8(3) . . ?
C01V C013 C011 122.5(3) . . ?
N00M C014 C012 115.0(3) . . ?
N00M C014 C01Q 122.7(3) . . ?
C01Q C014 C012 122.3(3) . . ?
C01C C015 C017 121.6(3) . . ?
C01C C015 C027 117.9(3) . . ?
C027 C015 C017 120.5(3) . . ?
C01A C016 C00X 120.9(3) . . ?
C01A C016 C01M 118.6(3) . . ?
C01M C016 C00X 120.4(3) . . ?
N00Q C017 C015 115.0(3) . . ?
N00Q C017 C01J 123.3(3) . . ?
C01J C017 C015 121.7(3) . . ?
C00X C018 H018 121.5 . . ?
C01J C018 C00X 117.0(3) . . ?
C01J C018 H018 121.5 . . ?
N00S C019 H019 119.7 . . ?
N00S C019 C01M 120.6(3) . . ?
C01M C019 H019 119.7 . . ?
C016 C01A H01G 120.0 . . ?
C01I C01A C016 119.9(3) . . ?
C01I C01A H01G 120.0 . . ?
C01G C01B C01Z 119.6(3) . . ?
C01G C01B C026 120.6(3) . . ?
C01Z C01B C026 119.4(3) . . ?
C015 C01C H01I 119.9 . . ?
C01R C01C C015 120.3(3) . . ?
C01R C01C H01I 119.9 . . ?
C00Y C01D H01D 119.9 . . ?
C00Y C01D C01E 120.2(3) . . ?
C01E C01D H01D 119.9 . . ?
C010 C01E H01E 119.9 . . ?
C01D C01E C010 120.2(3) . . ?
C01D C01E H01E 119.9 . . ?
C01W C01F C01X 119.6(3) . . ?
C01W C01F C028 120.5(3) . . ?
C01X C01F C028 119.6(3) . . ?
C01B C01G H01J 119.9 . . ?
C01B C01G C01W 120.3(3) . . ?
C01W C01G H01J 119.9 . . ?
C00Y C01H H01H 119.9 . . ?
C00Y C01H C01K 120.2(3) . . ?
C01K C01H H01H 119.9 . . ?
N00S C01I C01A 120.4(3) . . ?
N00S C01I H01L 119.8 . . ?
C01A C01I H01L 119.8 . . ?
C017 C01J H01M 121.2 . . ?
C018 C01J C017 117.5(3) . . ?
C018 C01J H01M 121.2 . . ?
C010 C01K C01H 120.1(3) . . ?
C010 C01K H01K 119.9 . . ?
C01H C01K H01K 119.9 . . ?
N00T C01L C010 107.0(2) . . ?
N00T C01L H01A 110.3 . . ?
N00T C01L H01B 110.3 . . ?
C010 C01L H01A 110.3 . . ?
C010 C01L H01B 110.3 . . ?
H01A C01L H01B 108.6 . . ?
C016 C01M H01O 120.4 . . ?
C019 C01M C016 119.2(3) . . ?
C019 C01M H01O 120.4 . . ?
C012 C01N H01N 120.2 . . ?
C01Y C01N C012 119.7(3) . . ?
C01Y C01N H01N 120.2 . . ?
C013 C01P H01P 120.0 . . ?
C013 C01P C01T 120.0(3) . . ?
C01T C01P H01P 120.0 . . ?
C014 C01Q H01Q 121.1 . . ?
C022 C01Q C014 117.8(3) . . ?
C022 C01Q H01Q 121.1 . . ?
N00U C01R C01C 120.8(3) . . ?
N00U C01R H01R 119.6 . . ?
C01C C01R H01R 119.6 . . ?
N00K C01S C00Y 109.0(2) . 2_677 ?
N00K C01S H01C 109.9 . . ?
N00K C01S H01F 109.9 . . ?
C00Y C01S H01C 109.9 2_677 . ?
C00Y C01S H01F 109.9 2_677 . ?
H01C C01S H01F 108.3 . . ?
N00K C01T C01P 121.3(3) . . ?
N00K C01T H01T 119.4 . . ?
C01P C01T H01T 119.4 . . ?
C012 C01U H01U 120.0 . . ?
C024 C01U C012 120.0(3) . . ?
C024 C01U H01U 120.0 . . ?
C013 C01V H01V 119.8 . . ?
C013 C01V C025 120.4(3) . . ?
C025 C01V H01V 119.8 . . ?
C01F C01W C01G 120.1(3) . . ?
C01F C01W H01W 119.9 . . ?
C01G C01W H01W 119.9 . . ?
C01F C01X H01X 119.9 . . ?
C01Z C01X C01F 120.2(3) . . ?
C01Z C01X H01X 119.9 . . ?
N00T C01Y C01N 120.8(3) . . ?
N00T C01Y H01Y 119.6 . . ?
C01N C01Y H01Y 119.6 . . ?
C01B C01Z H01Z 120.1 . . ?
C01X C01Z C01B 119.8(3) . . ?
C01X C01Z H01Z 120.1 . . ?
N00U C020 H020 119.6 . . ?
N00U C020 C027 120.8(3) . . ?
C027 C020 H020 119.6 . . ?
C011 C022 H022 121.5 . . ?
C01Q C022 C011 116.9(3) . . ?
C01Q C022 H022 121.5 . . ?
N00T C024 C01U 120.6(3) . . ?
N00T C024 H024 119.7 . . ?
C01U C024 H024 119.7 . . ?
N00K C025 C01V 120.2(3) . . ?
N00K C025 H025 119.9 . . ?
C01V C025 H025 119.9 . . ?
N00S C026 C01B 108.2(2) 2_656 . ?
N00S C026 H02A 110.1 2_656 . ?
N00S C026 H02B 110.1 2_656 . ?
C01B C026 H02A 110.1 . . ?
C01B C026 H02B 110.1 . . ?
H02A C026 H02B 108.4 . . ?
C015 C027 H027 120.2 . . ?
C020 C027 C015 119.6(3) . . ?
C020 C027 H027 120.2 . . ?
N00U C028 C01F 108.7(2) . . ?
N00U C028 H02C 109.9 . . ?
N00U C028 H02D 109.9 . . ?
C01F C028 H02C 109.9 . . ?
C01F C028 H02D 109.9 . . ?
H02C C028 H02D 108.3 . . ?
C1 C1 H1A 109.5 2_656 . ?
C1 C1 H1B 109.5 2_656 . ?
C1 C1 H1C 109.5 2_656 . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1AA C1 C1 178.6(12) . 2_656 ?
N3 C4 C4 170.0(13) . 2_677 ?
C4 C4 H4A 109.5 2_677 . ?
C4 C4 H4B 109.5 2_677 . ?
C4 C4 H4C 109.5 2_677 . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 F005 1.585(2) . ?
P001 F007 1.602(2) . ?
P001 F00V 1.545(11) . ?
P001 F01O 1.620(8) . ?
P001 F021 1.505(6) . ?
P001 F023 1.625(6) . ?
P001 F1 1.680(5) . ?
P001 F2 1.601(7) . ?
P001 F3 1.489(9) . ?
P001 F4 1.543(14) . ?
P002 F009 1.608(2) . ?
P002 F00C 1.590(3) . ?
P002 F00E 1.594(2) . ?
P002 F00G 1.599(2) . ?
P002 F00I 1.599(2) . ?
P002 F00J 1.594(3) . ?
P003 F00A 1.597(3) . ?
P003 F00D 1.600(2) . ?
P003 F00H 1.597(2) . ?
P003 F00L 1.588(2) . ?
P003 F00W 1.573(3) . ?
P003 F00Z 1.577(3) . ?
P004 F006 1.603(2) . ?
P004 F008 1.589(2) . ?
P004 F00B 1.613(2) . ?
P004 F00F 1.589(3) . ?
P004 F00O 1.597(3) . ?
P004 F00P 1.576(3) . ?
N00K C01S 1.504(4) . ?
N00K C01T 1.322(4) . ?
N00K C025 1.333(4) . ?
N00M N00N 1.329(3) . ?
N00M C014 1.340(4) . ?
N00N C011 1.334(4) . ?
N00Q N00R 1.336(4) . ?
N00Q C017 1.332(4) . ?
N00R C00X 1.342(4) . ?
N00S C019 1.351(4) . ?
N00S C01I 1.328(4) . ?
N00S C026 1.493(4) 2_656 ?
N00T C01L 1.501(4) . ?
N00T C01Y 1.337(4) . ?
N00T C024 1.340(5) . ?
N00U C01R 1.324(5) . ?
N00U C020 1.343(5) . ?
N00U C028 1.499(4) . ?
C00X C016 1.479(4) . ?
C00X C018 1.392(5) . ?
C00Y C01D 1.380(5) . ?
C00Y C01H 1.385(5) . ?
C00Y C01S 1.508(4) 2_677 ?
C010 C01E 1.391(5) . ?
C010 C01K 1.382(5) . ?
C010 C01L 1.507(4) . ?
C011 C013 1.489(4) . ?
C011 C022 1.394(5) . ?
C012 C014 1.477(4) . ?
C012 C01N 1.389(4) . ?
C012 C01U 1.391(5) . ?
C013 C01P 1.362(5) . ?
C013 C01V 1.377(5) . ?
C014 C01Q 1.389(5) . ?
C015 C017 1.483(4) . ?
C015 C01C 1.380(4) . ?
C015 C027 1.389(5) . ?
C016 C01A 1.387(4) . ?
C016 C01M 1.388(5) . ?
C017 C01J 1.390(4) . ?
C018 H018 0.9500 . ?
C018 C01J 1.373(5) . ?
C019 H019 0.9500 . ?
C019 C01M 1.370(5) . ?
C01A H01G 0.9500 . ?
C01A C01I 1.369(5) . ?
C01B C01G 1.380(5) . ?
C01B C01Z 1.397(5) . ?
C01B C026 1.508(4) . ?
C01C H01I 0.9500 . ?
C01C C01R 1.372(5) . ?
C01D H01D 0.9500 . ?
C01D C01E 1.384(4) . ?
C01E H01E 0.9500 . ?
C01F C01W 1.380(5) . ?
C01F C01X 1.393(5) . ?
C01F C028 1.508(4) . ?
C01G H01J 0.9500 . ?
C01G C01W 1.389(4) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.387(5) . ?
C01I H01L 0.9500 . ?
C01J H01M 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01A 0.9900 . ?
C01L H01B 0.9900 . ?
C01M H01O 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01Y 1.375(4) . ?
C01P H01P 0.9500 . ?
C01P C01T 1.379(5) . ?
C01Q H01Q 0.9500 . ?
C01Q C022 1.377(5) . ?
C01R H01R 0.9500 . ?
C01S C00Y 1.508(4) 2_677 ?
C01S H01C 0.9900 . ?
C01S H01F 0.9900 . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C024 1.370(5) . ?
C01V H01V 0.9500 . ?
C01V C025 1.378(5) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C01Z 1.384(5) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C027 1.372(5) . ?
C022 H022 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 N00S 1.493(4) 2_656 ?
C026 H02A 0.9900 . ?
C026 H02B 0.9900 . ?
C027 H027 0.9500 . ?
C028 H02C 0.9900 . ?
C028 H02D 0.9900 . ?
C1 C1 1.452(12) 2_656 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N1AA 0.955(9) . ?
N3 C4 1.005(10) . ?
C4 C4 1.421(16) 2_677 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
