#------------------------------------------------------------------------------
#$Date: 2025-12-09 00:54:59 +0100 (Tue 09 de Dec de 2025) $
#$Revision: 304134 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/14/7251418.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_7251418
loop_
_publ_author_name
'Peloquin, Andrew J.'
'Pelendage, Lahiruni'
'Alapati, Srikar'
'Hanks, Timothy'
'McMillen, Colin'
'Pennington, William'
_publ_section_title
;
 When Halogen Bonding Isn't Enough: Solvation Behavior in Cocrystals of
 Benzyltrimethylammonium Halides and 1,4-Diiodotetrafluorobenzene
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00832H
_journal_year                    2025
_chemical_formula_moiety         '8(I), 3(C6 F4 I2), 8(C10 H16 N)'
_chemical_formula_sum            'C98 H128 F12 I14 N8'
_chemical_formula_weight         3422.806
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-03-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-30 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                112.829(3)
_cell_angle_beta                 103.557(4)
_cell_angle_gamma                91.009(4)
_cell_formula_units_Z            1
_cell_length_a                   12.1906(12)
_cell_length_b                   14.7590(13)
_cell_length_c                   18.6646(17)
_cell_measurement_reflns_used    9458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.55
_cell_volume                     2986.7(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            131187
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'Incoatec I\mS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.690
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0848 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8509.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1617.285
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   'not measured'
_exptl_transmission_factor_min   'not measured'
_refine_diff_density_max         0.6907
_refine_diff_density_min         -0.7445
_refine_diff_density_rms         0.1085
_refine_ls_d_res_high            0.7696
_refine_ls_d_res_low             9.4552
_refine_ls_goodness_of_fit_ref   1.0804
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    100
_refine_ls_number_parameters     607
_refine_ls_number_reflns         13720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0804
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0060P)²+4.8431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0427
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -19
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                12222
_reflns_number_total             13720
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ce00832h2.cif
_cod_data_source_block           8(NMe3BzI)_3(pF4DIB)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7251418
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b), C14(H14a,H14b), C24(H24a,H24b), C34(H34a,H34b)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40)
1.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C11(H11a,H11b,H11c),
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C21(H21a,H21b,H21c), C22(H22a,H22b,
 H22c), C23(H23a,H23b,H23c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C33(H33a,
 H33b,H33c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
I1 I 0.253955(12) 0.575338(11) 0.893361(9) 0.01890(3) Uani 1.000000 .
I2 I 0.761103(12) 0.561969(11) 0.893287(9) 0.01784(3) Uani 1.000000 .
I3 I 0.744260(12) 0.928981(10) 1.093731(9) 0.01815(3) Uani 1.000000 .
I4 I 0.753938(13) 1.077465(11) 0.895270(9) 0.01915(3) Uani 1.000000 .
I5 I 0.114766(13) 0.512183(11) 0.695238(10) 0.02233(4) Uani 1.000000 .
F1 F -0.12526(13) 0.56019(12) 0.60909(9) 0.0317(4) Uani 1.000000 .
F2 F -0.20698(12) 0.56050(11) 0.46341(9) 0.0286(3) Uani 1.000000 .
C41 C 0.0430(2) 0.49967(18) 0.57682(15) 0.0224(5) Uani 1.000000 .
C42 C -0.0621(2) 0.52956(18) 0.55551(16) 0.0240(5) Uani 1.000000 .
C43 C -0.1042(2) 0.52984(18) 0.48046(16) 0.0231(5) Uani 1.000000 .
I6 I 0.628198(13) 0.514673(11) 0.694179(9) 0.01972(4) Uani 1.000000 .
F3 F 0.43504(12) 0.35840(10) 0.54569(9) 0.0245(3) Uani 1.000000 .
F4 F 0.66001(12) 0.65445(10) 0.60260(8) 0.0243(3) Uani 1.000000 .
C44 C 0.55163(19) 0.50556(16) 0.57771(13) 0.0172(4) Uani 1.000000 .
C45 C 0.46848(19) 0.42892(16) 0.52393(14) 0.0176(4) Uani 1.000000 .
C46 C 0.58178(19) 0.57672(16) 0.55236(14) 0.0180(5) Uani 1.000000 .
I7 I 0.620387(13) 1.032862(12) 0.700131(10) 0.02289(4) Uani 1.000000 .
F5 F 0.55249(14) 0.84035(11) 0.53357(10) 0.0334(4) Uani 1.000000 .
F6 F 0.45677(14) 0.81439(11) 0.38148(9) 0.0345(4) Uani 1.000000 .
C47 C 0.5490(2) 1.01335(18) 0.58021(15) 0.0228(5) Uani 1.000000 .
C48 C 0.5258(2) 0.92018(18) 0.51784(16) 0.0250(5) Uani 1.000000 .
C49 C 0.4779(2) 0.90693(18) 0.43978(16) 0.0258(5) Uani 1.000000 .
N1 N 0.45007(16) 0.81585(13) 0.87186(11) 0.0155(4) Uani 1.000000 .
C1 C 0.5124(2) 0.72646(17) 0.85595(15) 0.0212(5) Uani 1.000000 .
H1a H 0.5294(13) 0.7071(8) 0.8036(5) 0.0318(7) Uiso 1.000000 GR
H1b H 0.5835(7) 0.7420(4) 0.8983(6) 0.0318(7) Uiso 1.000000 GR
H1c H 0.4650(6) 0.6718(4) 0.8555(10) 0.0318(7) Uiso 1.000000 GR
C2 C 0.4227(2) 0.84400(17) 0.95181(14) 0.0198(5) Uani 1.000000 .
H2a H 0.3754(12) 0.7887(5) 0.9505(4) 0.0297(7) Uiso 1.000000 GR
H2b H 0.4934(2) 0.8593(12) 0.99449(19) 0.0297(7) Uiso 1.000000 GR
H2c H 0.3816(13) 0.9023(8) 0.9625(5) 0.0297(7) Uiso 1.000000 GR
C3 C 0.5245(2) 0.90019(17) 0.87525(15) 0.0202(5) Uani 1.000000 .
H3a H 0.5937(7) 0.9157(8) 0.9193(7) 0.0303(7) Uiso 1.000000 GR
H3b H 0.5450(12) 0.8815(5) 0.8241(4) 0.0303(7) Uiso 1.000000 GR
H3c H 0.4835(6) 0.9585(4) 0.8846(10) 0.0303(7) Uiso 1.000000 GR
C4 C 0.33721(18) 0.79469(17) 0.80890(13) 0.0164(4) Uani 1.000000 .
H4a H 0.29293(18) 0.73657(17) 0.80704(13) 0.0197(5) Uiso 1.000000 R
H4b H 0.29417(18) 0.85196(17) 0.82677(13) 0.0197(5) Uiso 1.000000 R
C5 C 0.34439(18) 0.77490(17) 0.72487(14) 0.0171(4) Uani 1.000000 .
C6 C 0.3485(2) 0.85278(18) 0.70048(15) 0.0217(5) Uani 1.000000 .
H6 H 0.3511(2) 0.91888(18) 0.73810(15) 0.0261(6) Uiso 1.000000 R
C7 C 0.3488(2) 0.8347(2) 0.62192(16) 0.0260(5) Uani 1.000000 .
H7 H 0.3535(2) 0.8885(2) 0.60640(16) 0.0312(6) Uiso 1.000000 R
C8 C 0.3423(2) 0.7383(2) 0.56574(16) 0.0260(5) Uani 1.000000 .
H8 H 0.3416(2) 0.7260(2) 0.51176(16) 0.0312(6) Uiso 1.000000 R
C9 C 0.3368(2) 0.66009(18) 0.58895(15) 0.0237(5) Uani 1.000000 .
H9 H 0.3316(2) 0.59399(18) 0.55061(15) 0.0284(6) Uiso 1.000000 R
C10 C 0.33892(19) 0.67811(17) 0.66819(14) 0.0194(5) Uani 1.000000 .
H10 H 0.33665(19) 0.62426(17) 0.68391(14) 0.0232(6) Uiso 1.000000 R
N2 N -0.07341(16) 0.80912(14) 0.85728(12) 0.0173(4) Uani 1.000000 .
C11 C -0.1960(2) 0.77763(19) 0.81297(15) 0.0237(5) Uani 1.000000 .
H11a H -0.2293(4) 0.7344(11) 0.8331(8) 0.0356(8) Uiso 1.000000 GR
H11b H -0.2364(4) 0.8362(2) 0.8214(9) 0.0356(8) Uiso 1.000000 GR
H11c H -0.2027(2) 0.7416(12) 0.7553(2) 0.0356(8) Uiso 1.000000 GR
C12 C -0.0670(2) 0.8572(2) 0.94543(15) 0.0289(6) Uani 1.000000 .
H12a H 0.0127(3) 0.8789(13) 0.97626(16) 0.0433(9) Uiso 1.000000 GR
H12b H -0.1096(14) 0.9146(9) 0.9559(2) 0.0433(9) Uiso 1.000000 GR
H12c H -0.0998(15) 0.8096(5) 0.9617(3) 0.0433(9) Uiso 1.000000 GR
C13 C -0.0116(3) 0.7201(2) 0.8412(2) 0.0363(7) Uani 1.000000 .
H13a H -0.0149(16) 0.6890(9) 0.7837(3) 0.0544(10) Uiso 1.000000 GR
H13b H 0.0679(5) 0.7399(3) 0.8727(10) 0.0544(10) Uiso 1.000000 GR
H13c H -0.0471(11) 0.6728(7) 0.8565(12) 0.0544(10) Uiso 1.000000 GR
C14 C -0.0211(2) 0.88461(18) 0.83389(15) 0.0214(5) Uani 1.000000 .
H14a H -0.0573(2) 0.94610(18) 0.85244(15) 0.0257(6) Uiso 1.000000 R
H14b H 0.0607(2) 0.90096(18) 0.86237(15) 0.0257(6) Uiso 1.000000 R
C15 C -0.0335(2) 0.85010(17) 0.74486(15) 0.0199(5) Uani 1.000000 .
C16 C -0.1291(2) 0.8669(2) 0.69646(17) 0.0302(6) Uani 1.000000 .
H16 H -0.1856(2) 0.9009(2) 0.71991(17) 0.0363(7) Uiso 1.000000 R
C17 C -0.1427(3) 0.8344(2) 0.61428(18) 0.0362(7) Uani 1.000000 .
H17 H -0.2097(3) 0.8443(2) 0.58153(18) 0.0434(8) Uiso 1.000000 R
C18 C -0.0593(2) 0.7877(2) 0.57949(16) 0.0293(6) Uani 1.000000 .
H18 H -0.0686(2) 0.7660(2) 0.52316(16) 0.0352(7) Uiso 1.000000 R
C19 C 0.0375(2) 0.7729(2) 0.62751(16) 0.0279(6) Uani 1.000000 .
H19 H 0.0958(2) 0.7418(2) 0.60433(16) 0.0335(7) Uiso 1.000000 R
C20 C 0.0498(2) 0.8034(2) 0.70958(16) 0.0278(6) Uani 1.000000 .
H20 H 0.1162(2) 0.7920(2) 0.74204(16) 0.0334(7) Uiso 1.000000 R
N3 N -0.04362(16) 1.30988(13) 0.87581(11) 0.0153(4) Uani 1.000000 .
C21 C -0.0868(2) 1.34818(17) 0.95007(14) 0.0197(5) Uani 1.000000 .
H21a H -0.0222(2) 1.3738(11) 0.99803(14) 0.0295(7) Uiso 1.000000 GR
H21b H -0.1332(12) 1.4014(9) 0.9490(5) 0.0295(7) Uiso 1.000000 GR
H21c H -0.1330(12) 1.2943(3) 0.9515(5) 0.0295(7) Uiso 1.000000 GR
C22 C 0.0305(2) 1.23139(17) 0.87996(16) 0.0215(5) Uani 1.000000 .
H22a H 0.0952(8) 1.2599(3) 0.9277(6) 0.0322(7) Uiso 1.000000 GR
H22b H -0.0135(4) 1.1777(6) 0.8834(11) 0.0322(7) Uiso 1.000000 GR
H22c H 0.0583(12) 1.2052(9) 0.8315(5) 0.0322(7) Uiso 1.000000 GR
C23 C 0.02574(19) 1.39315(17) 0.87339(15) 0.0192(5) Uani 1.000000 .
H23a H 0.0542(12) 1.3685(3) 0.8252(5) 0.0289(7) Uiso 1.000000 GR
H23b H -0.0218(4) 1.4456(6) 0.8719(10) 0.0289(7) Uiso 1.000000 GR
H23c H 0.0900(8) 1.4197(8) 0.9215(5) 0.0289(7) Uiso 1.000000 GR
C24 C -0.14672(19) 1.26889(17) 0.80307(14) 0.0187(5) Uani 1.000000 .
H24a H -0.19064(19) 1.21472(17) 0.80700(14) 0.0224(6) Uiso 1.000000 R
H24b H -0.19611(19) 1.32192(17) 0.80526(14) 0.0224(6) Uiso 1.000000 R
C25 C -0.1191(2) 1.23002(18) 0.72281(15) 0.0226(5) Uani 1.000000 .
C26 C -0.1219(2) 1.2896(2) 0.68017(17) 0.0341(6) Uani 1.000000 .
H26 H -0.1405(2) 1.3553(2) 0.70206(17) 0.0409(8) Uiso 1.000000 R
C27 C -0.0974(3) 1.2528(3) 0.60521(19) 0.0494(9) Uani 1.000000 .
H27 H -0.0994(3) 1.2936(3) 0.57620(19) 0.0593(11) Uiso 1.000000 R
C28 C -0.0704(3) 1.1580(3) 0.57342(19) 0.0541(10) Uani 1.000000 .
H28 H -0.0536(3) 1.1334(3) 0.52251(19) 0.0650(12) Uiso 1.000000 R
C29 C -0.0675(3) 1.0983(3) 0.61492(19) 0.0457(8) Uani 1.000000 .
H29 H -0.0481(3) 1.0329(3) 0.59286(19) 0.0549(10) Uiso 1.000000 R
C30 C -0.0929(2) 1.1337(2) 0.68900(17) 0.0304(6) Uani 1.000000 .
H30 H -0.0924(2) 1.0917(2) 0.71686(17) 0.0365(7) Uiso 1.000000 R
N4 N 0.43094(16) 1.31273(14) 0.87404(12) 0.0176(4) Uani 1.000000 .
C31 C 0.4276(2) 1.36188(19) 0.96023(15) 0.0241(5) Uani 1.000000 .
H31a H 0.5054(2) 1.3807(12) 0.99506(16) 0.0361(8) Uiso 1.000000 GR
H31b H 0.3887(14) 1.4212(8) 0.9681(3) 0.0361(8) Uiso 1.000000 GR
H31c H 0.3865(13) 1.3159(5) 0.9740(3) 0.0361(8) Uiso 1.000000 GR
C32 C 0.4952(2) 1.38263(18) 0.85341(16) 0.0247(5) Uani 1.000000 .
H32a H 0.4988(13) 1.3500(5) 0.7973(4) 0.0370(8) Uiso 1.000000 GR
H32b H 0.4563(9) 1.4419(6) 0.8604(11) 0.0370(8) Uiso 1.000000 GR
H32c H 0.5724(5) 1.4017(11) 0.8890(7) 0.0370(8) Uiso 1.000000 GR
C33 C 0.4898(2) 1.22191(18) 0.86217(16) 0.0226(5) Uani 1.000000 .
H33a H 0.4467(8) 1.1750(6) 0.8738(10) 0.0339(8) Uiso 1.000000 GR
H33b H 0.4948(13) 1.1911(7) 0.8063(3) 0.0339(8) Uiso 1.000000 GR
H33c H 0.5665(6) 1.2402(3) 0.8986(8) 0.0339(8) Uiso 1.000000 GR
C34 C 0.30697(19) 1.28662(17) 0.82428(14) 0.0186(5) Uani 1.000000 .
H34a H 0.26582(19) 1.24834(17) 0.84534(14) 0.0224(5) Uiso 1.000000 R
H34b H 0.27247(19) 1.34892(17) 0.83251(14) 0.0224(5) Uiso 1.000000 R
C35 C 0.2886(2) 1.22804(17) 0.73517(15) 0.0200(5) Uani 1.000000 .
C36 C 0.2933(2) 1.27450(19) 0.68346(16) 0.0263(5) Uani 1.000000 .
H36 H 0.3105(2) 1.34445(19) 0.70476(16) 0.0316(7) Uiso 1.000000 R
C37 C 0.2734(2) 1.2199(2) 0.60157(17) 0.0336(6) Uani 1.000000 .
H37 H 0.2787(2) 1.2520(2) 0.56696(17) 0.0403(8) Uiso 1.000000 R
C38 C 0.2458(2) 1.1181(2) 0.57001(16) 0.0321(6) Uani 1.000000 .
H38 H 0.2322(2) 1.0803(2) 0.51372(16) 0.0385(7) Uiso 1.000000 R
C39 C 0.2380(2) 1.0713(2) 0.62060(16) 0.0295(6) Uani 1.000000 .
H39 H 0.2177(2) 1.0016(2) 0.59876(16) 0.0354(7) Uiso 1.000000 R
C40 C 0.2599(2) 1.12595(18) 0.70312(15) 0.0242(5) Uani 1.000000 .
H40 H 0.2552(2) 1.09359(18) 0.73768(15) 0.0291(6) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.01756 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
I -0.43777 1.82087 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C42 C41 I5 121.49(18) . . ?
C43 C41 I5 121.01(18) 2_566 . ?
C43 C41 C42 117.2(2) 2_566 . ?
C41 C42 F1 120.0(2) . . ?
C43 C42 F1 118.6(2) . . ?
C43 C42 C41 121.4(2) . . ?
C41 C43 F2 119.9(2) 2_566 . ?
C42 C43 F2 118.7(2) . . ?
C42 C43 C41 121.3(2) . 2_566 ?
C45 C44 I6 121.37(17) . . ?
C46 C44 I6 121.15(17) . . ?
C46 C44 C45 117.5(2) . . ?
C44 C45 F3 120.0(2) . . ?
C46 C45 F3 118.8(2) 2_666 . ?
C46 C45 C44 121.2(2) 2_666 . ?
C44 C46 F4 120.3(2) . . ?
C45 C46 F4 118.4(2) 2_666 . ?
C45 C46 C44 121.3(2) 2_666 . ?
C48 C47 I7 121.34(19) . . ?
C49 C47 I7 121.58(18) 2_676 . ?
C49 C47 C48 117.1(2) 2_676 . ?
C47 C48 F5 119.6(2) . . ?
C49 C48 F5 118.8(2) . . ?
C49 C48 C47 121.6(2) . . ?
C47 C49 F6 119.6(2) 2_676 . ?
C48 C49 F6 119.0(2) . . ?
C48 C49 C47 121.3(2) . 2_676 ?
C2 N1 C1 109.02(18) . . ?
C3 N1 C1 109.23(17) . . ?
C3 N1 C2 108.95(17) . . ?
C4 N1 C1 111.53(17) . . ?
C4 N1 C2 106.66(17) . . ?
C4 N1 C3 111.36(17) . . ?
H1a C1 N1 109.5 . . ?
H1b C1 N1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 N1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
H2a C2 N1 109.5 . . ?
H2b C2 N1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 N1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3a C3 N1 109.5 . . ?
H3b C3 N1 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 N1 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H4a C4 N1 108.29(11) . . ?
H4b C4 N1 108.29(11) . . ?
H4b C4 H4a 107.4 . . ?
C5 C4 N1 115.98(18) . . ?
C5 C4 H4a 108.29(12) . . ?
C5 C4 H4b 108.29(12) . . ?
C6 C5 C4 120.2(2) . . ?
C10 C5 C4 120.9(2) . . ?
C10 C5 C6 118.7(2) . . ?
H6 C6 C5 119.67(14) . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.67(15) . . ?
H7 C7 C6 119.83(15) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.83(15) . . ?
H8 C8 C7 120.20(15) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.20(15) . . ?
H9 C9 C8 119.89(15) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.89(14) . . ?
C9 C10 C5 120.5(2) . . ?
H10 C10 C5 119.76(14) . . ?
H10 C10 C9 119.76(14) . . ?
C12 N2 C11 107.48(19) . . ?
C13 N2 C11 109.2(2) . . ?
C13 N2 C12 109.3(2) . . ?
C14 N2 C11 111.27(18) . . ?
C14 N2 C12 108.25(18) . . ?
C14 N2 C13 111.25(19) . . ?
H11a C11 N2 109.5 . . ?
H11b C11 N2 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 N2 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 N2 109.5 . . ?
H12b C12 N2 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 N2 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 N2 109.5 . . ?
H13b C13 N2 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 N2 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 N2 108.73(12) . . ?
H14b C14 N2 108.73(12) . . ?
H14b C14 H14a 107.6 . . ?
C15 C14 N2 114.08(19) . . ?
C15 C14 H14a 108.73(13) . . ?
C15 C14 H14b 108.73(13) . . ?
C16 C15 C14 119.7(2) . . ?
C20 C15 C14 121.7(2) . . ?
C20 C15 C16 118.6(2) . . ?
H16 C16 C15 119.72(15) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.72(16) . . ?
H17 C17 C16 119.75(16) . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.75(16) . . ?
H18 C18 C17 120.33(16) . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.33(15) . . ?
H19 C19 C18 119.97(15) . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.97(16) . . ?
C19 C20 C15 120.9(2) . . ?
H20 C20 C15 119.54(15) . . ?
H20 C20 C19 119.54(16) . . ?
C22 N3 C21 108.67(18) . . ?
C23 N3 C21 109.17(17) . . ?
C23 N3 C22 108.95(17) . . ?
C24 N3 C21 107.55(17) . . ?
C24 N3 C22 111.54(18) . . ?
C24 N3 C23 110.90(17) . . ?
H21a C21 N3 109.5 . . ?
H21b C21 N3 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 N3 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22a C22 N3 109.5 . . ?
H22b C22 N3 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 N3 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 N3 109.5 . . ?
H23b C23 N3 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 N3 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 N3 108.58(11) . . ?
H24b C24 N3 108.58(11) . . ?
H24b C24 H24a 107.6 . . ?
C25 C24 N3 114.75(18) . . ?
C25 C24 H24a 108.58(13) . . ?
C25 C24 H24b 108.58(13) . . ?
C26 C25 C24 120.2(2) . . ?
C30 C25 C24 120.9(2) . . ?
C30 C25 C26 118.8(3) . . ?
H26 C26 C25 119.97(17) . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0(2) . . ?
H27 C27 C26 119.9(2) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.92(19) . . ?
H28 C28 C27 119.83(19) . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8(2) . . ?
H29 C29 C28 120.0(2) . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0(2) . . ?
C29 C30 C25 120.6(3) . . ?
H30 C30 C25 119.71(16) . . ?
H30 C30 C29 119.7(2) . . ?
C32 N4 C31 109.43(19) . . ?
C33 N4 C31 109.34(19) . . ?
C33 N4 C32 109.17(18) . . ?
C34 N4 C31 105.97(17) . . ?
C34 N4 C32 111.55(18) . . ?
C34 N4 C33 111.31(18) . . ?
H31a C31 N4 109.5 . . ?
H31b C31 N4 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 N4 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32a C32 N4 109.5 . . ?
H32b C32 N4 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 N4 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 N4 109.5 . . ?
H33b C33 N4 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 N4 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H34a C34 N4 108.38(11) . . ?
H34b C34 N4 108.38(11) . . ?
H34b C34 H34a 107.4 . . ?
C35 C34 N4 115.58(18) . . ?
C35 C34 H34a 108.38(12) . . ?
C35 C34 H34b 108.38(13) . . ?
C36 C35 C34 121.4(2) . . ?
C40 C35 C34 119.3(2) . . ?
C40 C35 C36 119.2(2) . . ?
H36 C36 C35 119.66(15) . . ?
C37 C36 C35 120.7(2) . . ?
C37 C36 H36 119.66(16) . . ?
H37 C37 C36 120.07(16) . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.07(16) . . ?
H38 C38 C37 120.00(16) . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.00(16) . . ?
H39 C39 C38 119.92(16) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.92(15) . . ?
C39 C40 C35 120.1(2) . . ?
H40 C40 C35 119.97(15) . . ?
H40 C40 C39 119.97(15) . . ?
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
I5 C41 2.111(3) . ?
F1 C42 1.349(3) . ?
F2 C43 1.349(3) . ?
C41 C42 1.383(3) . ?
C41 C43 1.383(3) 2_566 ?
C42 C43 1.376(4) . ?
I6 C44 2.105(2) . ?
F3 C45 1.344(3) . ?
F4 C46 1.346(3) . ?
C44 C45 1.384(3) . ?
C44 C46 1.384(3) . ?
C45 C46 1.381(3) 2_666 ?
I7 C47 2.104(3) . ?
F5 C48 1.348(3) . ?
F6 C49 1.349(3) . ?
C47 C48 1.384(3) . ?
C47 C49 1.388(4) 2_676 ?
C48 C49 1.370(4) . ?
N1 C1 1.498(3) . ?
N1 C2 1.506(3) . ?
N1 C3 1.500(3) . ?
N1 C4 1.521(3) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C4 C5 1.504(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.398(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9500 . ?
N2 C11 1.494(3) . ?
N2 C12 1.499(3) . ?
N2 C13 1.490(3) . ?
N2 C14 1.523(3) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C13 H13a 0.9800 . ?
C13 H13b 0.9800 . ?
C13 H13c 0.9800 . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 C15 1.506(3) . ?
C15 C16 1.387(4) . ?
C15 C20 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9500 . ?
N3 C21 1.504(3) . ?
N3 C22 1.496(3) . ?
N3 C23 1.501(3) . ?
N3 C24 1.525(3) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 0.9800 . ?
C23 H23a 0.9800 . ?
C23 H23b 0.9800 . ?
C23 H23c 0.9800 . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C24 C25 1.504(3) . ?
C25 C26 1.393(4) . ?
C25 C30 1.391(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9500 . ?
N4 C31 1.497(3) . ?
N4 C32 1.499(3) . ?
N4 C33 1.496(3) . ?
N4 C34 1.529(3) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C34 C35 1.505(3) . ?
C35 C36 1.394(3) . ?
C35 C40 1.391(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(4) . ?
C40 H40 0.9500 . ?
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
I5 C41 C42 F1 -5.4(2) . . . . ?
I5 C41 C42 C43 173.99(19) . . . . ?
I5 C41 C43 F2 6.6(2) . . 2_566 2_566 ?
I5 C41 C43 C42 -174.03(19) . . 2_566 2_566 ?
F1 C42 C41 C43 -179.3(2) . . . 2_566 ?
F1 C42 C43 F2 -0.1(3) . . . . ?
F1 C42 C43 C41 179.3(2) . . . 2_566 ?
F2 C43 C41 C42 179.5(2) . . 2_566 2_566 ?
F2 C43 C42 C41 -179.5(2) . . . . ?
C41 C42 C43 C41 -0.1(2) . . . 2_566 ?
C41 C43 C42 C41 -0.1(2) 2_566 . . . ?
I6 C44 C45 F3 0.05(19) . . . . ?
I6 C44 C45 C46 179.84(17) . . . 2_666 ?
I6 C44 C46 F4 -1.03(19) . . . . ?
I6 C44 C46 C45 -179.84(17) . . . 2_666 ?
F3 C45 C44 C46 -179.3(2) . . . . ?
F3 C45 C46 F4 -1.9(2) . . 2_666 2_666 ?
F3 C45 C46 C44 179.3(2) . . 2_666 2_666 ?
F4 C46 C44 C45 178.3(2) . . . . ?
F4 C46 C45 C44 -178.29(19) . . 2_666 2_666 ?
C44 C45 C46 C44 -0.5(2) . . 2_666 2_666 ?
C44 C46 C45 C44 0.5(2) . . 2_666 2_666 ?
I7 C47 C48 F5 -2.0(2) . . . . ?
I7 C47 C48 C49 179.10(19) . . . . ?
I7 C47 C49 F6 0.8(2) . . 2_676 2_676 ?
I7 C47 C49 C48 -179.10(19) . . 2_676 2_676 ?
F5 C48 C47 C49 178.5(2) . . . 2_676 ?
F5 C48 C49 F6 1.4(3) . . . . ?
F5 C48 C49 C47 -178.5(2) . . . 2_676 ?
F6 C49 C47 C48 179.7(2) . . 2_676 2_676 ?
F6 C49 C48 C47 -179.7(2) . . . . ?
C47 C48 C49 C47 0.4(3) . . . 2_676 ?
C47 C49 C48 C47 0.4(3) 2_676 . . . ?
N1 C4 C5 C6 -90.1(2) . . . . ?
N1 C4 C5 C10 94.5(2) . . . . ?
C4 C5 C6 C7 -176.4(2) . . . . ?
C4 C5 C10 C9 175.0(2) . . . . ?
C5 C6 C7 C8 1.5(3) . . . . ?
C5 C10 C9 C8 1.3(3) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
N2 C14 C15 C16 88.9(2) . . . . ?
N2 C14 C15 C20 -92.5(2) . . . . ?
C14 C15 C16 C17 -179.1(2) . . . . ?
C14 C15 C20 C19 -179.4(2) . . . . ?
C15 C16 C17 C18 -2.2(3) . . . . ?
C15 C20 C19 C18 -0.9(3) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
N3 C24 C25 C26 -96.7(2) . . . . ?
N3 C24 C25 C30 84.8(2) . . . . ?
C24 C25 C26 C27 -179.3(3) . . . . ?
C24 C25 C30 C29 -180.0(2) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C25 C30 C29 C28 -1.4(3) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
N4 C34 C35 C36 -85.0(2) . . . . ?
N4 C34 C35 C40 98.7(2) . . . . ?
C34 C35 C36 C37 -178.4(2) . . . . ?
C34 C35 C40 C39 177.4(2) . . . . ?
C35 C36 C37 C38 1.5(3) . . . . ?
C35 C40 C39 C38 0.7(3) . . . . ?
C36 C37 C38 C39 0.1(3) . . . . ?
C37 C38 C39 C40 -1.2(3) . . . . ?
