#------------------------------------------------------------------------------
#$Date: 2025-09-19 01:45:16 +0300 (Fri, 19 Sep 2025) $
#$Revision: 302187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/08/7250874.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_7250874
loop_
_publ_author_name
'Tang, Baolei'
'Yang, Xuesong'
'Chen, Donghe'
'Hu, Hanlin'
'Zhang, Hongyu'
_publ_section_title
;
 Reversible Mechanochromism and Polarization Modulation in an Elastic
 Organic Crystal
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00768B
_journal_year                    2025
_chemical_formula_moiety         '2(C31 H22 F6 N2)'
_chemical_formula_sum            'C62 H44 F12 N4'
_chemical_formula_weight         1073.01
_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_block_doi                 10.5517/ccdc.csd.cc2nv6vl
_audit_creation_date             2020-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-28 deposited with the CCDC.	2025-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.466(15)
_cell_angle_beta                 93.783(17)
_cell_angle_gamma                90.299(16)
_cell_formula_units_Z            2
_cell_length_a                   8.200(3)
_cell_length_b                   18.575(8)
_cell_length_c                   18.646(8)
_cell_measurement_reflns_used    7958
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.71
_cell_volume                     2743(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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      300.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1491
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            88021
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_min         2.490
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.2125
_refine_ls_R_factor_gt           0.1049
_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)+(0.1012P)²+3.7588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2421
_refine_ls_wR_factor_ref         0.3004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5305
_reflns_number_total             11759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00768b2.cif
_cod_data_source_block           111
_cod_database_code               7250874
_shelx_shelxl_version_number     2014/7
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C00B(H00B), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00Z(H00Z), C011(H011),
 C015(H015), C016(H016), C018(H018), C019(H019), C01B(H01B), C01E(H01E),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01U(H01U), C01V(H01V), C01W(H01W), C01Y(H01Y),
 C01Z(H01Z), C020(H020)
2.b Idealised Me refined as rotating group:
 C023(H02A,H02B,H02C), C024(H02G,H02H,H02I), C025(H02D,H02E,H02F), C026(H02J,
 H02K,H02L)
;
_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
N001 N 0.0532(5) 0.5152(2) 0.8093(2) 0.0661(11) Uani 1 1 d . . . . .
N002 N 0.7490(6) 0.3919(3) 0.5986(3) 0.0725(12) Uani 1 1 d . . . . .
N003 N 0.5622(6) 0.1439(2) 0.8155(2) 0.0707(12) Uani 1 1 d . . . . .
N004 N 0.2519(6) 0.1570(3) 0.6031(3) 0.0776(13) Uani 1 1 d . . . . .
C005 C 0.3781(6) 0.3276(3) 0.5747(3) 0.0524(11) Uani 1 1 d . . . . .
H005 H 0.4351 0.3558 0.5494 0.063 Uiso 1 1 calc R . . . .
C006 C 0.4765(5) 0.2190(3) 0.4802(3) 0.0504(11) Uani 1 1 d . . . . .
C007 C 0.3883(6) 0.2539(3) 0.5472(3) 0.0519(11) Uani 1 1 d . . . . .
F008 F 1.2958(7) 0.4359(3) 0.4347(4) 0.179(3) Uani 1 1 d . . . . .
C009 C 0.8886(5) 0.2672(2) 0.5457(2) 0.0494(11) Uani 1 1 d . . . . .
C00A C 0.9786(5) 0.2686(3) 0.4793(3) 0.0522(11) Uani 1 1 d . . . . .
C00B C 1.0266(5) 0.3360(3) 0.4669(3) 0.0528(11) Uani 1 1 d . . . . .
H00B H 1.0032 0.3800 0.5007 0.063 Uiso 1 1 calc R . . . .
C00C C 0.2942(6) 0.3717(2) 0.6367(3) 0.0505(11) Uani 1 1 d . . . . .
C00D C 0.7960(6) 0.1958(2) 0.6377(3) 0.0528(11) Uani 1 1 d . . . . .
C00E C 0.8106(6) 0.3359(3) 0.5775(3) 0.0556(12) Uani 1 1 d . . . . .
C00F C 0.3121(6) 0.2017(3) 0.5800(3) 0.0572(12) Uani 1 1 d . . . . .
F00G F 0.5571(7) -0.0074(2) 0.4186(4) 0.165(2) Uani 1 1 d . . . . .
C00H C 0.1352(6) 0.4689(3) 0.7526(3) 0.0579(12) Uani 1 1 d . . . . .
C00I C 0.5220(6) 0.1451(3) 0.4671(3) 0.0561(12) Uani 1 1 d . . . . .
H00I H 0.4984 0.1177 0.5007 0.067 Uiso 1 1 calc R . . . .
C00J C 0.8772(6) 0.2080(3) 0.5750(3) 0.0541(12) Uani 1 1 d . . . . .
H00J H 0.9327 0.1667 0.5499 0.065 Uiso 1 1 calc R . . . .
C00K C 0.1231(6) 0.3915(3) 0.7415(3) 0.0601(13) Uani 1 1 d . . . . .
H00K H 0.0623 0.3716 0.7726 0.072 Uiso 1 1 calc R . . . .
C00L C 1.0138(6) 0.2035(3) 0.4266(3) 0.0584(12) Uani 1 1 d . . . . .
H00L H 0.9841 0.1575 0.4336 0.070 Uiso 1 1 calc R . . . .
C00M C -0.0956(6) 0.4902(3) 0.8331(3) 0.0588(13) Uani 1 1 d . . . . .
F00N F 0.7943(7) 0.0286(2) 0.4278(4) 0.185(3) Uani 1 1 d . . . . .
C00O C 0.1016(7) 0.5914(3) 0.8385(3) 0.0644(14) Uani 1 1 d . . . . .
C00P C 0.5143(6) 0.2584(3) 0.4286(3) 0.0576(12) Uani 1 1 d . . . . .
H00P H 0.4870 0.3081 0.4364 0.069 Uiso 1 1 calc R . . . .
C00Q C 0.3071(6) 0.4492(3) 0.6500(3) 0.0611(13) Uani 1 1 d . . . . .
H00Q H 0.3700 0.4694 0.6199 0.073 Uiso 1 1 calc R . . . .
C00R C 0.2004(6) 0.3444(3) 0.6850(3) 0.0594(13) Uani 1 1 d . . . . .
H00R H 0.1900 0.2933 0.6788 0.071 Uiso 1 1 calc R . . . .
C00S C 0.8062(7) 0.1258(3) 0.6519(3) 0.0642(13) Uani 1 1 d . . . . .
H00S H 0.8661 0.0896 0.6214 0.077 Uiso 1 1 calc R . . . .
C00T C 1.1088(6) 0.3389(3) 0.4051(3) 0.0573(12) Uani 1 1 d . . . . .
C00U C 0.6143(7) 0.0848(3) 0.8480(3) 0.0648(14) Uani 1 1 d . . . . .
C00V C 1.0930(6) 0.2071(3) 0.3638(3) 0.0609(13) Uani 1 1 d . . . . .
C00W C 0.6024(6) 0.1118(3) 0.4042(3) 0.0612(13) Uani 1 1 d . . . . .
F00X F 1.0634(7) 0.4642(3) 0.4169(4) 0.186(3) Uani 1 1 d . . . . .
F00Y F 0.7537(6) 0.2501(4) 0.2762(3) 0.183(3) Uani 1 1 d . . . . .
C00Z C 0.7076(6) 0.2484(3) 0.6867(3) 0.0603(13) Uani 1 1 d . . . . .
H00Z H 0.7009 0.2964 0.6804 0.072 Uiso 1 1 calc R . . . .
C010 C 0.6414(7) 0.1601(3) 0.7570(3) 0.0625(13) Uani 1 1 d . . . . .
C011 C 0.2299(7) 0.4965(3) 0.7061(3) 0.0644(14) Uani 1 1 d . . . . .
H011 H 0.2415 0.5477 0.7128 0.077 Uiso 1 1 calc R . . . .
C012 C 0.5929(6) 0.2236(3) 0.3653(3) 0.0631(13) Uani 1 1 d . . . . .
C013 C 0.4151(7) 0.1811(3) 0.8406(3) 0.0641(13) Uani 1 1 d . . . . .
F014 F 0.6702(9) -0.0018(3) 0.3268(3) 0.191(3) Uani 1 1 d . . . . .
C015 C 0.6304(7) 0.2315(3) 0.7440(3) 0.0634(13) Uani 1 1 d . . . . .
H015 H 0.5702 0.2675 0.7744 0.076 Uiso 1 1 calc R . . . .
C016 C -0.2271(7) 0.4657(3) 0.7832(3) 0.0701(15) Uani 1 1 d . . . . .
H016 H -0.2222 0.4659 0.7335 0.084 Uiso 1 1 calc R . . . .
C017 C 1.1652(8) 0.4116(3) 0.3964(4) 0.0753(16) Uani 1 1 d . . . . .
C018 C 0.2829(7) 0.1815(3) 0.7918(3) 0.0722(15) Uani 1 1 d . . . . .
H018 H 0.2885 0.1589 0.7416 0.087 Uiso 1 1 calc R . . . .
C019 C 0.7306(7) 0.1077(3) 0.7097(3) 0.0691(15) Uani 1 1 d . . . . .
H019 H 0.7398 0.0600 0.7167 0.083 Uiso 1 1 calc R . . . .
C01A C 0.6548(9) 0.0340(3) 0.3944(4) 0.0791(17) Uani 1 1 d . . . . .
C01B C 1.1393(6) 0.2744(3) 0.3525(3) 0.0642(14) Uani 1 1 d . . . . .
H01B H 1.1904 0.2765 0.3099 0.077 Uiso 1 1 calc R . . . .
F01C F 1.0022(6) 0.1113(4) 0.2651(4) 0.222(4) Uani 1 1 d . . . . .
F01D F 1.1926(10) 0.4142(3) 0.3309(3) 0.199(3) Uani 1 1 d . . . . .
C01E C 0.6351(6) 0.1499(3) 0.3521(3) 0.0656(14) Uani 1 1 d . . . . .
H01E H 0.6844 0.1266 0.3091 0.079 Uiso 1 1 calc R . . . .
C01F C -0.3833(7) 0.4410(3) 0.8803(3) 0.0713(15) Uani 1 1 d . . . . .
F01G F 1.2416(7) 0.1392(3) 0.2678(4) 0.208(4) Uani 1 1 d . . . . .
C01H C 0.1259(8) 0.2499(3) 0.8909(4) 0.0778(16) Uani 1 1 d . . . . .
F01I F 0.5096(6) 0.2664(5) 0.2635(4) 0.217(4) Uani 1 1 d . . . . .
C01J C -0.3674(7) 0.4406(3) 0.8080(3) 0.0745(15) Uani 1 1 d . . . . .
H01J H -0.4546 0.4225 0.7736 0.089 Uiso 1 1 calc R . . . .
C01K C 0.1401(8) 0.2161(3) 0.8176(3) 0.0767(16) Uani 1 1 d . . . . .
H01K H 0.0514 0.2161 0.7838 0.092 Uiso 1 1 calc R . . . .
C01L C 0.2620(8) 0.6111(3) 0.8625(3) 0.0789(16) Uani 1 1 d . . . . .
H01L H 0.3396 0.5744 0.8602 0.095 Uiso 1 1 calc R . . . .
C01M C 0.7762(8) 0.0739(3) 0.8648(3) 0.0771(16) Uani 1 1 d . . . . .
H01M H 0.8554 0.1053 0.8547 0.093 Uiso 1 1 calc R . . . .
C01N C 0.4030(8) 0.2147(3) 0.9158(3) 0.0782(16) Uani 1 1 d . . . . .
H01N H 0.4911 0.2145 0.9499 0.094 Uiso 1 1 calc R . . . .
C01O C 1.1210(8) 0.1388(4) 0.3070(4) 0.0828(17) Uani 1 1 d . . . . .
C01P C -0.0137(8) 0.6464(3) 0.8447(3) 0.0832(17) Uani 1 1 d . . . . .
H01P H -0.1231 0.6342 0.8298 0.100 Uiso 1 1 calc R . . . .
C01Q C -0.1083(8) 0.4920(4) 0.9069(3) 0.0859(18) Uani 1 1 d . . . . .
H01Q H -0.0212 0.5099 0.9414 0.103 Uiso 1 1 calc R . . . .
C01R C 0.3081(9) 0.6850(4) 0.8898(3) 0.0878(19) Uani 1 1 d . . . . .
H01R H 0.4172 0.6978 0.9046 0.105 Uiso 1 1 calc R . . . .
C01S C 0.1944(11) 0.7401(3) 0.8953(3) 0.087(2) Uani 1 1 d . . . . .
C01T C 0.6237(8) 0.2644(4) 0.3094(4) 0.0844(18) Uani 1 1 d . . . . .
C01U C 0.2594(9) 0.2481(3) 0.9393(3) 0.0833(18) Uani 1 1 d . . . . .
H01U H 0.2524 0.2702 0.9896 0.100 Uiso 1 1 calc R . . . .
C01V C 0.8232(9) 0.0170(4) 0.8967(3) 0.0914(19) Uani 1 1 d . . . . .
H01V H 0.9338 0.0098 0.9064 0.110 Uiso 1 1 calc R . . . .
C01W C 0.0369(10) 0.7202(3) 0.8735(4) 0.094(2) Uani 1 1 d . . . . .
H01W H -0.0406 0.7572 0.8779 0.113 Uiso 1 1 calc R . . . .
C01X C 0.7100(12) -0.0288(4) 0.9141(4) 0.101(2) Uani 1 1 d . . . . .
C01Y C -0.2514(8) 0.4671(4) 0.9297(3) 0.0869(18) Uani 1 1 d . . . . .
H01Y H -0.2582 0.4680 0.9795 0.104 Uiso 1 1 calc R . . . .
C01Z C 0.4995(8) 0.0381(3) 0.8634(4) 0.0898(19) Uani 1 1 d . . . . .
H01Z H 0.3893 0.0434 0.8509 0.108 Uiso 1 1 calc R . . . .
C020 C 0.5482(10) -0.0174(4) 0.8980(4) 0.107(2) Uani 1 1 d . . . . .
H020 H 0.4691 -0.0474 0.9103 0.129 Uiso 1 1 calc R . . . .
F021 F 1.1643(12) 0.0842(3) 0.3345(3) 0.233(4) Uani 1 1 d . . . . .
F022 F 0.6524(13) 0.3352(4) 0.3374(4) 0.236(4) Uani 1 1 d . . . . .
C023 C -0.5367(8) 0.4121(4) 0.9051(4) 0.110(2) Uani 1 1 d . . . . .
H02A H -0.6192 0.4492 0.9096 0.165 Uiso 1 1 calc GR . . . .
H02B H -0.5132 0.4011 0.9523 0.165 Uiso 1 1 calc GR . . . .
H02C H -0.5753 0.3678 0.8691 0.165 Uiso 1 1 calc GR . . . .
C024 C -0.0319(9) 0.2875(4) 0.9178(4) 0.113(2) Uani 1 1 d . . . . .
H02G H -0.0081 0.3382 0.9442 0.170 Uiso 1 1 calc GR . . . .
H02H H -0.0794 0.2616 0.9501 0.170 Uiso 1 1 calc GR . . . .
H02I H -0.1074 0.2863 0.8759 0.170 Uiso 1 1 calc GR . . . .
C025 C 0.2469(12) 0.8212(3) 0.9243(4) 0.135(3) Uani 1 1 d . . . . .
H02D H 0.2371 0.8363 0.9769 0.202 Uiso 1 1 calc GR . . . .
H02E H 0.1782 0.8513 0.9004 0.202 Uiso 1 1 calc GR . . . .
H02F H 0.3585 0.8275 0.9139 0.202 Uiso 1 1 calc GR . . . .
C026 C 0.7595(13) -0.0923(5) 0.9496(5) 0.162(4) Uani 1 1 d . . . . .
H02J H 0.8756 -0.0985 0.9486 0.243 Uiso 1 1 calc GR . . . .
H02K H 0.7043 -0.1375 0.9223 0.243 Uiso 1 1 calc GR . . . .
H02L H 0.7298 -0.0805 1.0001 0.243 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C00H N001 C00M 120.7(4) . . ?
C00H N001 C00O 121.2(4) . . ?
C00O N001 C00M 117.5(4) . . ?
C00U N003 C013 117.1(4) . . ?
C010 N003 C00U 121.5(4) . . ?
C010 N003 C013 121.1(4) . . ?
C007 C005 C00C 131.9(5) . . ?
C00I C006 C007 120.2(4) . . ?
C00I C006 C00P 118.0(4) . . ?
C00P C006 C007 121.8(4) . . ?
C005 C007 C006 123.9(4) . . ?
C005 C007 C00F 122.0(4) . . ?
C00F C007 C006 114.1(4) . . ?
C00E C009 C00A 113.9(4) . . ?
C00J C009 C00A 124.8(4) . . ?
C00J C009 C00E 121.3(4) . . ?
C00B C00A C009 120.1(4) . . ?
C00B C00A C00L 117.7(4) . . ?
C00L C00A C009 122.1(4) . . ?
C00T C00B C00A 121.3(5) . . ?
C00Q C00C C005 117.2(4) . . ?
C00Q C00C C00R 116.1(4) . . ?
C00R C00C C005 126.7(4) . . ?
C00S C00D C00J 117.9(4) . . ?
C00S C00D C00Z 116.0(4) . . ?
C00Z C00D C00J 126.2(4) . . ?
N002 C00E C009 175.7(5) . . ?
N004 C00F C007 176.5(5) . . ?
N001 C00H C00K 119.6(5) . . ?
C011 C00H N001 122.5(4) . . ?
C011 C00H C00K 117.8(4) . . ?
C006 C00I C00W 120.7(5) . . ?
C009 C00J C00D 132.8(5) . . ?
C00R C00K C00H 120.9(5) . . ?
C00V C00L C00A 120.5(5) . . ?
C016 C00M N001 120.6(5) . . ?
C016 C00M C01Q 119.4(5) . . ?
C01Q C00M N001 120.1(5) . . ?
C01L C00O N001 120.7(5) . . ?
C01L C00O C01P 119.2(5) . . ?
C01P C00O N001 120.0(5) . . ?
C006 C00P C012 120.5(5) . . ?
C011 C00Q C00C 122.4(5) . . ?
C00K C00R C00C 121.8(4) . . ?
C019 C00S C00D 122.7(5) . . ?
C00B C00T C017 119.4(5) . . ?
C01B C00T C00B 120.4(5) . . ?
C01B C00T C017 120.2(5) . . ?
C01M C00U N003 122.0(5) . . ?
C01Z C00U N003 119.3(5) . . ?
C01Z C00U C01M 118.7(5) . . ?
C00L C00V C01O 120.0(5) . . ?
C01B C00V C00L 120.9(5) . . ?
C01B C00V C01O 119.1(5) . . ?
C00I C00W C01A 118.7(5) . . ?
C01E C00W C00I 121.3(5) . . ?
C01E C00W C01A 120.0(5) . . ?
C015 C00Z C00D 122.3(4) . . ?
N003 C010 C015 119.9(5) . . ?
C019 C010 N003 122.4(4) . . ?
C019 C010 C015 117.7(5) . . ?
C00Q C011 C00H 120.9(5) . . ?
C00P C012 C01T 120.0(5) . . ?
C01E C012 C00P 121.2(5) . . ?
C01E C012 C01T 118.7(5) . . ?
C018 C013 N003 120.7(5) . . ?
C018 C013 C01N 119.0(5) . . ?
C01N C013 N003 120.2(5) . . ?
C00Z C015 C010 120.8(5) . . ?
C00M C016 C01J 118.9(5) . . ?
F008 C017 C00T 113.6(5) . . ?
F008 C017 F00X 103.8(7) . . ?
F008 C017 F01D 104.7(6) . . ?
F00X C017 C00T 113.7(5) . . ?
F01D C017 C00T 116.0(6) . . ?
F01D C017 F00X 103.7(6) . . ?
C013 C018 C01K 119.8(5) . . ?
C00S C019 C010 120.6(5) . . ?
F00G C01A C00W 114.4(5) . . ?
F00N C01A F00G 104.9(7) . . ?
F00N C01A C00W 113.2(5) . . ?
F00N C01A F014 104.3(6) . . ?
F014 C01A F00G 104.0(6) . . ?
F014 C01A C00W 114.8(6) . . ?
C00V C01B C00T 119.0(5) . . ?
C00W C01E C012 118.2(5) . . ?
C01J C01F C01Y 117.1(5) . . ?
C01J C01F C023 121.7(6) . . ?
C01Y C01F C023 121.2(6) . . ?
C01K C01H C01U 117.2(6) . . ?
C01K C01H C024 121.2(7) . . ?
C01U C01H C024 121.6(6) . . ?
C01F C01J C016 123.1(5) . . ?
C01H C01K C018 122.2(6) . . ?
C00O C01L C01R 120.3(6) . . ?
C00U C01M C01V 120.9(6) . . ?
C01U C01N C013 119.5(6) . . ?
F01C C01O C00V 116.6(6) . . ?
F01C C01O F01G 108.0(7) . . ?
F01C C01O F021 101.4(7) . . ?
F01G C01O C00V 117.2(6) . . ?
F01G C01O F021 98.0(7) . . ?
F021 C01O C00V 113.1(6) . . ?
C00O C01P C01W 118.8(6) . . ?
C00M C01Q C01Y 120.0(6) . . ?
C01S C01R C01L 120.8(7) . . ?
C01R C01S C025 120.3(8) . . ?
C01W C01S C01R 118.5(6) . . ?
C01W C01S C025 121.2(7) . . ?
F00Y C01T C012 117.0(6) . . ?
F00Y C01T F022 97.6(7) . . ?
F01I C01T F00Y 109.0(7) . . ?
F01I C01T C012 116.6(6) . . ?
F01I C01T F022 100.4(7) . . ?
F022 C01T C012 113.4(6) . . ?
C01H C01U C01N 122.3(6) . . ?
C01X C01V C01M 121.0(7) . . ?
C01S C01W C01P 122.4(6) . . ?
C01V C01X C020 118.0(6) . . ?
C01V C01X C026 121.9(8) . . ?
C020 C01X C026 120.1(8) . . ?
C01F C01Y C01Q 121.5(6) . . ?
C00U C01Z C020 119.7(7) . . ?
C01X C020 C01Z 121.5(6) . . ?
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
N001 C00H 1.397(6) . ?
N001 C00M 1.439(6) . ?
N001 C00O 1.429(6) . ?
N002 C00E 1.148(6) . ?
N003 C00U 1.435(6) . ?
N003 C010 1.399(6) . ?
N003 C013 1.440(7) . ?
N004 C00F 1.148(6) . ?
C005 C007 1.343(6) . ?
C005 C00C 1.456(6) . ?
C006 C007 1.491(6) . ?
C006 C00I 1.390(6) . ?
C006 C00P 1.394(6) . ?
C007 C00F 1.431(7) . ?
F008 C017 1.263(7) . ?
C009 C00A 1.488(6) . ?
C009 C00E 1.438(7) . ?
C009 C00J 1.351(6) . ?
C00A C00B 1.388(6) . ?
C00A C00L 1.399(7) . ?
C00B C00T 1.384(7) . ?
C00C C00Q 1.401(6) . ?
C00C C00R 1.405(7) . ?
C00D C00J 1.447(6) . ?
C00D C00S 1.393(6) . ?
C00D C00Z 1.401(7) . ?
F00G C01A 1.285(7) . ?
C00H C00K 1.403(6) . ?
C00H C011 1.388(7) . ?
C00I C00W 1.392(7) . ?
C00K C00R 1.381(7) . ?
C00L C00V 1.391(7) . ?
C00M C016 1.374(7) . ?
C00M C01Q 1.379(7) . ?
F00N C01A 1.282(7) . ?
C00O C01L 1.378(8) . ?
C00O C01P 1.384(8) . ?
C00P C012 1.395(7) . ?
C00Q C011 1.378(7) . ?
C00S C019 1.387(7) . ?
C00T C017 1.475(7) . ?
C00T C01B 1.383(7) . ?
C00U C01M 1.371(8) . ?
C00U C01Z 1.370(8) . ?
C00V C01B 1.375(7) . ?
C00V C01O 1.466(8) . ?
C00W C01A 1.481(8) . ?
C00W C01E 1.377(7) . ?
F00X C017 1.289(7) . ?
F00Y C01T 1.264(7) . ?
C00Z C015 1.377(7) . ?
C010 C015 1.409(7) . ?
C010 C019 1.387(7) . ?
C012 C01E 1.379(7) . ?
C012 C01T 1.467(8) . ?
C013 C018 1.370(7) . ?
C013 C01N 1.396(7) . ?
F014 C01A 1.285(7) . ?
C016 C01J 1.389(8) . ?
C017 F01D 1.268(7) . ?
C018 C01K 1.394(8) . ?
F01C C01O 1.231(7) . ?
C01F C01J 1.360(8) . ?
C01F C01Y 1.376(8) . ?
C01F C023 1.510(8) . ?
F01G C01O 1.268(7) . ?
C01H C01K 1.367(8) . ?
C01H C01U 1.378(8) . ?
C01H C024 1.528(8) . ?
F01I C01T 1.232(7) . ?
C01L C01R 1.381(8) . ?
C01M C01V 1.381(8) . ?
C01N C01U 1.380(8) . ?
C01O F021 1.288(8) . ?
C01P C01W 1.392(8) . ?
C01Q C01Y 1.389(8) . ?
C01R C01S 1.377(9) . ?
C01S C01W 1.349(9) . ?
C01S C025 1.518(8) . ?
C01T F022 1.303(8) . ?
C01V C01X 1.364(10) . ?
C01X C020 1.370(10) . ?
C01X C026 1.533(9) . ?
C01Z C020 1.392(9) . ?
