####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I_100KQ
_audit_block_doi                 10.5517/ccyj3yh
_database_code_depnum_ccdc_archive 'CCDC 879437'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S0108270112009377 2012
_audit_update_record             
;
2012-05-01 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_method           CRYSTALS_ver_14.10
_chemical_name_systematic        'tetrakis(4-methylpentyl)azanium bromide'
_chemical_name_common            'tetraisohexylammonium bromide'
_chemical_formula_moiety         'C24 H52 N +, Br -'
_chemical_formula_sum            'C24 H52 Br1 N1'
_chemical_formula_iupac          'C24 H52 N + , Br -'
_chemical_formula_weight         434.59
_chemical_melting_point          .
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
loop_
_symmetry_equiv_pos_as_xyz

x,y,z
-y,x-y,z+2/3
-x+y,-x,z+1/3
y,x,-z
x-y,-y,-z+1/3
-x,-x+y,-z+2/3


_cell_length_a                   15.12762(13)

_cell_length_b                   15.12762(13)

_cell_length_c                   21.0223(2)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                120

_cell_volume                     4166.31(6)

_cell_formula_units_Z            6

_cell_measurement_reflns_used    47154

_cell_measurement_theta_min      3

_cell_measurement_theta_max      76

_cell_measurement_temperature    100

_exptl_crystal_description       plate

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.150

_exptl_crystal_size_mid          0.140

_exptl_crystal_size_min          0.070

_exptl_crystal_density_diffrn    1.039

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1428

_exptl_absorpt_coefficient_mu    2.040

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'

_exptl_absorpt_correction_T_min  0.57

_exptl_absorpt_correction_T_max  0.87

_diffrn_ambient_temperature      100

_diffrn_radiation_type           'Cu K\a'

_diffrn_radiation_wavelength     1.54184

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  
'Oxford SuperNova Dual diffractometer with Cu at zero and Atlas detector'

_diffrn_measurement_device       Area

_diffrn_measurement_method       ω

_diffrn_reflns_number            89102

_diffrn_reflns_av_R_equivalents  0.033

_diffrn_reflns_theta_min         3.374

_diffrn_reflns_theta_max         76.444

_diffrn_reflns_theta_full        74.915

_diffrn_measured_fraction_theta_max 0.993

_diffrn_measured_fraction_theta_full 1.000

_diffrn_reflns_limit_h_min       -18

_diffrn_reflns_limit_h_max       18

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       19

_diffrn_reflns_limit_l_min       -26

_diffrn_reflns_limit_l_max       26

_diffrn_standards_number         ?

_diffrn_standards_interval_count .

_diffrn_standards_interval_time  .

_diffrn_standards_decay_%        ?

_reflns_number_total             5781

_reflns_number_gt                5591

_reflns_threshold_expression     I>2σ(I)

_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_R_factor_all          0.0418

_refine_ls_R_factor_gt           0.0406

_refine_ls_wR_factor_all         0.1144

_refine_ls_wR_factor_gt          0.1127

_refine_ls_wR_factor_ref         0.1144

_refine_ls_goodness_of_fit_ref   1.0184

_refine_ls_number_reflns         5781

_refine_ls_number_parameters     347

_refine_ls_number_restraints     648

_refine_ls_hydrogen_treatment    constr

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
;
Method = Modified Sheldrick
w = 1/[σ²(F²) + (0.07P)² + 1.86P], where P = [max(Fo²,0) + 2Fc²]/3
;


_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct

_refine_ls_shift/su_max          0.0017965

_refine_ls_shift/su_mean         0.0001970

_refine_diff_density_max         0.46

_refine_diff_density_min         -0.60

_refine_ls_extinction_method     none

_refine_ls_abs_structure_details 'Flack (1983), with 2550 Friedel pairs'

_refine_ls_abs_structure_Flack   -0.02(2)
loop_
_atom_type_symbol
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source

C 2.3100 1.0200 1.5886 0.8650 20.8439 10.2075 0.5687 51.6512 0.2156 0.0181
0.0091 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.4930 0.3229 0.1402 0.0408 10.5109 26.1257 3.1424 57.7998 0.0030 0.0000
0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 12.2126 3.1322 2.0125 1.1663 0.0057 9.8933 28.9975 0.5826 -11.5290 0.0311
0.0180 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br 17.1789 5.2358 5.6377 3.9851 2.1723 16.5796 0.2609 41.4328 2.9557 -0.6763
1.2805 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'

_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'

_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'

_computing_structure_solution    'SIR92 (Altomare et al., 1994)'

_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'

_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
loop_
_atom_site_type_symbol
_atom_site_label
_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_disorder_assembly
_atom_site_disorder_group

Br Br1 0.84883(2) 0.52844(3) 0.717967(14) 0.0586 Uani 1.0000 . .
N N1 0.58314(17) 0.42813(17) 0.59778(10) 0.0477 Uani 1.0000 . .
C C11 0.6075(2) 0.5377(2) 0.58712(13) 0.0444 Uani 1.0000 . .
C C12 0.7107(3) 0.6197(3) 0.61083(15) 0.0522 Uani 1.0000 . .
C C13 0.7231(3) 0.7247(3) 0.60029(16) 0.0575 Uani 1.0000 . .
C C14 0.8319(3) 0.8127(3) 0.6049(2) 0.0693 Uani 1.0000 . .
C C15 0.8375(4) 0.9134(3) 0.5887(2) 0.0865 Uani 1.0000 . .
C C16 0.8813(4) 0.8186(4) 0.6674(2) 0.0882 Uani 1.0000 . .
C C21 0.48075(19) 0.36059(19) 0.56525(13) 0.0497 Uani 1.0000 . .
C C22 0.4396(2) 0.2465(2) 0.57012(17) 0.0639 Uani 1.0000 . .
C C230 0.3396(6) 0.1876(3) 0.5320(3) 0.0850 Uani 0.264(6) 2 1
C C240 0.2447(6) 0.1109(7) 0.5701(6) 0.1048 Uani 0.264(6) 2 1
C C250 0.1505(9) 0.0523(12) 0.5286(9) 0.0956 Uani 0.264(6) 2 1
C C260 0.2639(9) 0.0385(8) 0.6111(6) 0.0736 Uani 0.264(6) 2 1
C C231 0.3306(3) 0.1886(3) 0.5481(2) 0.0636 Uani 0.736(6) 2 2
C C241 0.2840(3) 0.0730(3) 0.54182(17) 0.0807 Uani 0.736(6) 2 2
C C251 0.1716(5) 0.0189(4) 0.5282(4) 0.1155 Uani 0.736(6) 2 2
C C261 0.3419(5) 0.0424(4) 0.4931(3) 0.0985 Uani 0.736(6) 2 2
C C31 0.6669(2) 0.4119(2) 0.57056(12) 0.0533 Uani 1.0000 . .
C C32 0.6922(2) 0.4401(3) 0.50165(12) 0.0573 Uani 1.0000 . .
C C33 0.7771(2) 0.4205(3) 0.48023(14) 0.0715 Uani 1.0000 . .
C C340 0.7887(7) 0.4140(9) 0.4087(3) 0.0943 Uani 0.236(13) 3 1
C C350 0.8913(13) 0.426(2) 0.3900(4) 0.1020 Uani 0.236(13) 3 1
C C360 0.7658(17) 0.4868(16) 0.3711(5) 0.0947 Uani 0.236(13) 3 1
C C341 0.8034(3) 0.4362(4) 0.41078(19) 0.0879 Uani 0.764(13) 3 2
C C351 0.8835(5) 0.4080(6) 0.3922(2) 0.0975 Uani 0.764(13) 3 2
C C361 0.8320(7) 0.5399(6) 0.3885(3) 0.1073 Uani 0.764(13) 3 2
C C41 0.57975(19) 0.4075(3) 0.66861(12) 0.0573 Uani 1.0000 . .
C C421 0.4945(5) 0.3997(6) 0.70202(18) 0.0495 Uani 0.464(7) 4 1
C C431 0.4851(4) 0.3510(4) 0.7667(2) 0.0517 Uani 0.464(7) 4 1
C C441 0.4190(3) 0.3635(3) 0.81380(17) 0.0487 Uani 0.464(7) 4 1
C C451 0.4203(5) 0.3202(7) 0.8782(3) 0.0669 Uani 0.464(7) 4 1
C C461 0.3112(5) 0.3226(6) 0.7903(3) 0.0543 Uani 0.464(7) 4 1
C C420 0.5194(5) 0.4486(6) 0.71066(19) 0.0594 Uani 0.536(7) 4 2
C C430 0.5004(4) 0.4036(5) 0.7773(2) 0.0784 Uani 0.536(7) 4 2
C C440 0.4079(4) 0.2974(5) 0.7851(2) 0.0850 Uani 0.536(7) 4 2
C C450 0.3975(6) 0.2552(8) 0.8526(4) 0.1024 Uani 0.536(7) 4 2
C C460 0.3091(5) 0.2911(7) 0.7631(4) 0.0871 Uani 0.536(7) 4 2
H H111 0.5541 0.5469 0.6065 0.0670 Uiso 1.0000 . .
H H112 0.6025 0.5459 0.5423 0.0656 Uiso 1.0000 . .
H H121 0.7155 0.6065 0.6566 0.0791 Uiso 1.0000 . .
H H122 0.7645 0.6133 0.5887 0.0793 Uiso 1.0000 . .
H H131 0.6871 0.7353 0.6356 0.0859 Uiso 1.0000 . .
H H132 0.6903 0.7264 0.5619 0.0854 Uiso 1.0000 . .
H H141 0.8719 0.8002 0.5737 0.1021 Uiso 1.0000 . .
H H151 0.9082 0.9703 0.5916 0.1558 Uiso 1.0000 . .
H H152 0.7966 0.9245 0.6208 0.1561 Uiso 1.0000 . .
H H153 0.8094 0.9098 0.5469 0.1558 Uiso 1.0000 . .
H H161 0.9493 0.8785 0.6665 0.1585 Uiso 1.0000 . .
H H162 0.8408 0.8256 0.7002 0.1589 Uiso 1.0000 . .
H H163 0.8858 0.7573 0.6735 0.1584 Uiso 1.0000 . .
H H211 0.4332 0.3766 0.5854 0.0742 Uiso 1.0000 . .
H H212 0.4871 0.3802 0.5205 0.0733 Uiso 1.0000 . .
H H221 0.4271 0.2264 0.6149 0.0902 Uiso 0.264(6) 2 1
H H222 0.4888 0.2297 0.5534 0.0899 Uiso 0.264(6) 2 1
H H2301 0.3235 0.2361 0.5140 0.1172 Uiso 0.264(6) 2 1
H H2302 0.3495 0.1494 0.4985 0.1172 Uiso 0.264(6) 2 1
H H2401 0.2326 0.1523 0.6020 0.1391 Uiso 0.264(6) 2 1
H H2501 0.1105 -0.0178 0.5430 0.1700 Uiso 0.264(6) 2 1
H H2502 0.1107 0.0856 0.5335 0.1701 Uiso 0.264(6) 2 1
H H2503 0.1691 0.0540 0.4842 0.1700 Uiso 0.264(6) 2 1
H H2601 0.2442 0.0397 0.6539 0.1409 Uiso 0.264(6) 2 1
H H2602 0.3341 0.0567 0.6100 0.1408 Uiso 0.264(6) 2 1
H H2603 0.2235 -0.0284 0.5949 0.1410 Uiso 0.264(6) 2 1
H H223 0.4450 0.2288 0.6147 0.0902 Uiso 0.736(6) 2 2
H H224 0.4789 0.2269 0.5451 0.0894 Uiso 0.736(6) 2 2
H H2311 0.2908 0.2058 0.5748 0.0886 Uiso 0.736(6) 2 2
H H2312 0.3292 0.2110 0.5063 0.0890 Uiso 0.736(6) 2 2
H H2411 0.2894 0.0466 0.5839 0.1099 Uiso 0.736(6) 2 2
H H2511 0.1484 -0.0525 0.5188 0.1930 Uiso 0.736(6) 2 2
H H2512 0.1358 0.0216 0.5668 0.1931 Uiso 0.736(6) 2 2
H H2513 0.1587 0.0506 0.4917 0.1930 Uiso 0.736(6) 2 2
H H2611 0.3160 -0.0310 0.4948 0.1651 Uiso 0.736(6) 2 2
H H2612 0.4138 0.0777 0.5012 0.1653 Uiso 0.736(6) 2 2
H H2613 0.3318 0.0599 0.4501 0.1652 Uiso 0.736(6) 2 2
H H311 0.7272 0.4518 0.5969 0.0777 Uiso 1.0000 . .
H H312 0.6435 0.3396 0.5764 0.0780 Uiso 1.0000 . .
H H321 0.7161 0.5122 0.4965 0.0830 Uiso 1.0000 . .
H H322 0.6317 0.4014 0.4752 0.0832 Uiso 1.0000 . .
H H331 0.8421 0.4735 0.4978 0.1010 Uiso 0.236(13) 3 1
H H332 0.7621 0.3543 0.4976 0.1011 Uiso 0.236(13) 3 1
H H3401 0.7368 0.3446 0.3942 0.1250 Uiso 0.236(13) 3 1
H H3501 0.8779 0.3662 0.3585 0.1659 Uiso 0.236(13) 3 1
H H3502 0.9316 0.4979 0.3671 0.1659 Uiso 0.236(13) 3 1
H H3503 0.9286 0.4240 0.4317 0.1660 Uiso 0.236(13) 3 1
H H3601 0.8367 0.5380 0.3419 0.1620 Uiso 0.236(13) 3 1
H H3602 0.7507 0.5305 0.4085 0.1620 Uiso 0.236(13) 3 1
H H3603 0.6968 0.4374 0.3406 0.1620 Uiso 0.236(13) 3 1
H H333 0.8416 0.4686 0.5051 0.1010 Uiso 0.764(13) 3 2
H H334 0.7589 0.3505 0.4906 0.1016 Uiso 0.764(13) 3 2
H H3411 0.7368 0.3895 0.3864 0.1232 Uiso 0.764(13) 3 2
H H3511 0.8967 0.4189 0.3471 0.1669 Uiso 0.764(13) 3 2
H H3512 0.9474 0.4479 0.4142 0.1670 Uiso 0.764(13) 3 2
H H3513 0.8594 0.3368 0.4000 0.1667 Uiso 0.764(13) 3 2
H H3611 0.8671 0.5525 0.3477 0.1837 Uiso 0.764(13) 3 2
H H3612 0.8750 0.5894 0.4195 0.1838 Uiso 0.764(13) 3 2
H H3613 0.7699 0.5430 0.3816 0.1842 Uiso 0.764(13) 3 2
H H411 0.6436 0.4593 0.6873 0.0839 Uiso 0.464(7) 4 1
H H412 0.5745 0.3409 0.6735 0.0838 Uiso 0.464(7) 4 1
H H4211 0.5067 0.4678 0.7091 0.0752 Uiso 0.464(7) 4 1
H H4212 0.4318 0.3623 0.6767 0.0760 Uiso 0.464(7) 4 1
H H4311 0.5536 0.3828 0.7854 0.0761 Uiso 0.464(7) 4 1
H H4312 0.4604 0.2791 0.7599 0.0761 Uiso 0.464(7) 4 1
H H4411 0.4463 0.4358 0.8197 0.0746 Uiso 0.464(7) 4 1
H H4511 0.3669 0.3192 0.9045 0.1207 Uiso 0.464(7) 4 1
H H4512 0.4861 0.3629 0.8977 0.1210 Uiso 0.464(7) 4 1
H H4513 0.4086 0.2521 0.8742 0.1211 Uiso 0.464(7) 4 1
H H4611 0.2702 0.3295 0.8230 0.1047 Uiso 0.464(7) 4 1
H H4612 0.2833 0.2519 0.7791 0.1044 Uiso 0.464(7) 4 1
H H4613 0.3126 0.3607 0.7526 0.1047 Uiso 0.464(7) 4 1
H H413 0.6505 0.4405 0.6828 0.0835 Uiso 0.536(7) 4 2
H H414 0.5499 0.3343 0.6755 0.0837 Uiso 0.536(7) 4 2
H H4201 0.5616 0.5215 0.7134 0.0850 Uiso 0.536(7) 4 2
H H4202 0.4550 0.4327 0.6905 0.0847 Uiso 0.536(7) 4 2
H H4301 0.4887 0.4484 0.8042 0.1051 Uiso 0.536(7) 4 2
H H4302 0.5615 0.4037 0.7925 0.1050 Uiso 0.536(7) 4 2
H H4401 0.4201 0.2533 0.7555 0.1143 Uiso 0.536(7) 4 2
H H4501 0.3688 0.1828 0.8517 0.1669 Uiso 0.536(7) 4 2
H H4502 0.3531 0.2706 0.8780 0.1667 Uiso 0.536(7) 4 2
H H4503 0.4632 0.2861 0.8734 0.1669 Uiso 0.536(7) 4 2
H H4601 0.2609 0.2214 0.7554 0.1480 Uiso 0.536(7) 4 2
H H4602 0.2833 0.3172 0.7953 0.1482 Uiso 0.536(7) 4 2
H H4603 0.3200 0.3283 0.7242 0.1479 Uiso 0.536(7) 4 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag

N1 C11 . . 1.524(4) no
N1 C21 . . 1.526(3) no
N1 C31 . . 1.518(3) no
N1 C41 . . 1.517(3) no
C11 C12 . . 1.513(4) no
C11 H111 . . 0.975 no
C11 H112 . . 0.958 no
C12 C13 . . 1.519(4) no
C12 H121 . . 0.993 no
C12 H122 . . 0.983 no
C13 C14 . . 1.517(5) no
C13 H131 . . 0.980 no
C13 H132 . . 0.956 no
C14 C15 . . 1.522(6) no
C14 C16 . . 1.493(5) no
C14 H141 . . 0.972 no
C15 H151 . . 0.984 no
C15 H152 . . 0.984 no
C15 H153 . . 0.967 no
C16 H161 . . 0.974 no
C16 H162 . . 0.963 no
C16 H163 . . 0.971 no
C21 C22 . . 1.517(3) no
C21 H211 . . 0.963 no
C21 H212 . . 0.977 no
C22 C230 . . 1.542(7) no
C22 H221 . . 0.979 no
C22 H222 . . 0.965 no
C22 C231 . . 1.503(4) no
C22 H223 . . 0.989 no
C22 H224 . . 0.946 no
C230 C240 . . 1.543(7) no
C230 H2301 . . 0.959 no
C230 H2302 . . 0.970 no
C240 C250 . . 1.521(7) no
C240 C260 . . 1.533(7) no
C240 H2401 . . 0.994 no
C250 H2501 . . 0.969 no
C250 H2502 . . 0.965 no
C250 H2503 . . 0.970 no
C260 H2601 . . 0.950 no
C260 H2602 . . 0.954 no
C260 H2603 . . 0.947 no
C231 C241 . . 1.530(4) no
C231 H2311 . . 0.949 no
C231 H2312 . . 0.946 no
C241 C251 . . 1.501(6) no
C241 C261 . . 1.561(6) no
C241 H2411 . . 0.991 no
C251 H2511 . . 0.974 no
C251 H2512 . . 0.988 no
C251 H2513 . . 0.973 no
C261 H2611 . . 0.977 no
C261 H2612 . . 0.958 no
C261 H2613 . . 0.975 no
C31 C32 . . 1.505(3) no
C31 H311 . . 0.976 no
C31 H312 . . 0.975 no
C32 C33 . . 1.524(3) no
C32 H321 . . 0.968 no
C32 H322 . . 0.976 no
C33 C340 . . 1.523(7) no
C33 H331 . . 0.978 no
C33 H332 . . 0.979 no
C33 C341 . . 1.500(5) no
C33 H333 . . 1.022 no
C33 H334 . . 0.977 no
C340 C350 . . 1.520(7) no
C340 C360 . . 1.528(7) no
C340 H3401 . . 0.993 no
C350 H3501 . . 1.060 no
C350 H3502 . . 1.056 no
C350 H3503 . . 1.052 no
C360 H3601 . . 1.138 no
C360 H3602 . . 1.122 no
C360 H3603 . . 1.131 no
C341 C351 . . 1.524(5) no
C341 C361 . . 1.479(6) no
C341 H3411 . . 1.032 no
C351 H3511 . . 0.966 no
C351 H3512 . . 0.964 no
C351 H3513 . . 0.963 no
C361 H3611 . . 0.977 no
C361 H3612 . . 0.960 no
C361 H3613 . . 0.974 no
C41 C421 . . 1.420(5) no
C41 H411 . . 0.972 no
C41 H412 . . 0.976 no
C41 C420 . . 1.603(5) no
C41 H413 . . 0.975 no
C41 H414 . . 0.975 no
C421 C431 . . 1.518(5) no
C421 H4211 . . 0.963 no
C421 H4212 . . 0.983 no
C431 C441 . . 1.485(5) no
C431 H4311 . . 0.981 no
C431 H4312 . . 0.968 no
C441 C451 . . 1.508(5) no
C441 C461 . . 1.509(6) no
C441 H4411 . . 0.965 no
C451 H4511 . . 0.974 no
C451 H4512 . . 0.965 no
C451 H4513 . . 0.957 no
C461 H4611 . . 0.967 no
C461 H4612 . . 0.962 no
C461 H4613 . . 0.973 no
C420 C430 . . 1.520(5) no
C420 H4201 . . 0.961 no
C420 H4202 . . 0.975 no
C430 C440 . . 1.522(6) no
C430 H4301 . . 0.966 no
C430 H4302 . . 0.978 no
C440 C450 . . 1.531(6) no
C440 C460 . . 1.521(6) no
C440 H4401 . . 0.994 no
C450 H4501 . . 0.955 no
C450 H4502 . . 0.972 no
C450 H4503 . . 0.966 no
C460 H4601 . . 0.949 no
C460 H4602 . . 0.959 no
C460 H4603 . . 0.960 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag

C11 N1 C21 . . . 105.94(16) no
C11 N1 C31 . . . 110.7(2) no
C21 N1 C31 . . . 111.9(2) no
C11 N1 C41 . . . 109.5(2) no
C21 N1 C41 . . . 112.56(19) no
C31 N1 C41 . . . 106.37(12) no
N1 C11 C12 . . . 115.6(2) no
N1 C11 H111 . . . 109.1 no
C12 C11 H111 . . . 109.5 no
N1 C11 H112 . . . 107.1 no
C12 C11 H112 . . . 109.5 no
H111 C11 H112 . . . 105.6 no
C11 C12 C13 . . . 110.3(3) no
C11 C12 H121 . . . 107.7 no
C13 C12 H121 . . . 111.6 no
C11 C12 H122 . . . 109.2 no
C13 C12 H122 . . . 111.0 no
H121 C12 H122 . . . 106.9 no
C12 C13 C14 . . . 114.9(3) no
C12 C13 H131 . . . 105.8 no
C14 C13 H131 . . . 104.9 no
C12 C13 H132 . . . 111.0 no
C14 C13 H132 . . . 112.4 no
H131 C13 H132 . . . 107.3 no
C13 C14 C15 . . . 110.9(4) no
C13 C14 C16 . . . 113.5(4) no
C15 C14 C16 . . . 111.1(4) no
C13 C14 H141 . . . 107.1 no
C15 C14 H141 . . . 108.4 no
C16 C14 H141 . . . 105.4 no
C14 C15 H151 . . . 110.7 no
C14 C15 H152 . . . 107.1 no
H151 C15 H152 . . . 108.1 no
C14 C15 H153 . . . 110.1 no
H151 C15 H153 . . . 111.1 no
H152 C15 H153 . . . 109.7 no
C14 C16 H161 . . . 107.6 no
C14 C16 H162 . . . 108.1 no
H161 C16 H162 . . . 110.2 no
C14 C16 H163 . . . 109.2 no
H161 C16 H163 . . . 110.3 no
H162 C16 H163 . . . 111.4 no
N1 C21 C22 . . . 115.67(5) no
N1 C21 H211 . . . 105.7 no
C22 C21 H211 . . . 108.8 no
N1 C21 H212 . . . 108.4 no
C22 C21 H212 . . . 109.4 no
H211 C21 H212 . . . 108.6 no
C21 C22 C230 . . . 110.40(7) no
C21 C22 H221 . . . 108.9 no
C230 C22 H221 . . . 109.8 no
C21 C22 H222 . . . 110.1 no
C230 C22 H222 . . . 108.7 no
H221 C22 H222 . . . 108.9 no
C21 C22 C231 . . . 110.42(7) no
C21 C22 H223 . . . 109.2 no
C231 C22 H223 . . . 110.4 no
C21 C22 H224 . . . 110.8 no
C231 C22 H224 . . . 108.9 no
H223 C22 H224 . . . 107.0 no
C22 C230 C240 . . . 116.16(7) no
C22 C230 H2301 . . . 108.3 no
C240 C230 H2301 . . . 106.5 no
C22 C230 H2302 . . . 108.8 no
C240 C230 H2302 . . . 107.0 no
H2301 C230 H2302 . . . 110.0 no
C230 C240 C250 . . . 112.89(7) no
C230 C240 C260 . . . 112.99(7) no
C250 C240 C260 . . . 111.29(7) no
C230 C240 H2401 . . . 105.7 no
C250 C240 H2401 . . . 110.0 no
C260 C240 H2401 . . . 103.4 no
C240 C250 H2501 . . . 110.4 no
C240 C250 H2502 . . . 106.3 no
H2501 C250 H2502 . . . 109.0 no
C240 C250 H2503 . . . 111.2 no
H2501 C250 H2503 . . . 110.0 no
H2502 C250 H2503 . . . 109.7 no
C240 C260 H2601 . . . 110.1 no
C240 C260 H2602 . . . 111.2 no
H2601 C260 H2602 . . . 109.4 no
C240 C260 H2603 . . . 108.1 no
H2601 C260 H2603 . . . 108.6 no
H2602 C260 H2603 . . . 109.4 no
C22 C231 C241 . . . 115.95(7) no
C22 C231 H2311 . . . 108.6 no
C241 C231 H2311 . . . 111.8 no
C22 C231 H2312 . . . 107.0 no
C241 C231 H2312 . . . 104.4 no
H2311 C231 H2312 . . . 108.6 no
C231 C241 C251 . . . 112.90(7) no
C231 C241 C261 . . . 112.90(7) no
C251 C241 C261 . . . 111.32(7) no
C231 C241 H2411 . . . 107.4 no
C251 C241 H2411 . . . 104.6 no
C261 C241 H2411 . . . 107.1 no
C241 C251 H2511 . . . 109.0 no
C241 C251 H2512 . . . 108.3 no
H2511 C251 H2512 . . . 108.1 no
C241 C251 H2513 . . . 109.4 no
H2511 C251 H2513 . . . 109.7 no
H2512 C251 H2513 . . . 112.2 no
C241 C261 H2611 . . . 110.3 no
C241 C261 H2612 . . . 111.6 no
H2611 C261 H2612 . . . 109.0 no
C241 C261 H2613 . . . 110.0 no
H2611 C261 H2613 . . . 108.3 no
H2612 C261 H2613 . . . 107.6 no
N1 C31 C32 . . . 115.58(5) no
N1 C31 H311 . . . 106.5 no
C32 C31 H311 . . . 110.2 no
N1 C31 H312 . . . 105.6 no
C32 C31 H312 . . . 109.8 no
H311 C31 H312 . . . 109.0 no
C31 C32 C33 . . . 110.43(5) no
C31 C32 H321 . . . 109.0 no
C33 C32 H321 . . . 108.0 no
C31 C32 H322 . . . 110.4 no
C33 C32 H322 . . . 110.1 no
H321 C32 H322 . . . 108.8 no
C32 C33 C340 . . . 116.05(7) no
C32 C33 H331 . . . 109.2 no
C340 C33 H331 . . . 109.0 no
C32 C33 H332 . . . 107.6 no
C340 C33 H332 . . . 106.1 no
H331 C33 H332 . . . 108.8 no
C32 C33 C341 . . . 116.02(7) no
C32 C33 H333 . . . 107.9 no
C341 C33 H333 . . . 107.6 no
C32 C33 H334 . . . 109.7 no
C341 C33 H334 . . . 107.4 no
H333 C33 H334 . . . 108.0 no
C33 C340 C350 . . . 112.92(7) no
C33 C340 C360 . . . 112.93(7) no
C350 C340 C360 . . . 111.31(7) no
C33 C340 H3401 . . . 108.3 no
C350 C340 H3401 . . . 105.6 no
C360 C340 H3401 . . . 105.1 no
C340 C350 H3501 . . . 108.0 no
C340 C350 H3502 . . . 105.9 no
H3501 C350 H3502 . . . 111.1 no
C340 C350 H3503 . . . 108.3 no
H3501 C350 H3503 . . . 111.5 no
H3502 C350 H3503 . . . 111.8 no
C340 C360 H3601 . . . 107.0 no
C340 C360 H3602 . . . 104.3 no
H3601 C360 H3602 . . . 112.2 no
C340 C360 H3603 . . . 106.4 no
H3601 C360 H3603 . . . 112.9 no
H3602 C360 H3603 . . . 113.2 no
C33 C341 C351 . . . 112.93(7) no
C33 C341 C361 . . . 112.95(7) no
C351 C341 C361 . . . 111.33(7) no
C33 C341 H3411 . . . 106.6 no
C351 C341 H3411 . . . 108.7 no
C361 C341 H3411 . . . 103.7 no
C341 C351 H3511 . . . 109.2 no
C341 C351 H3512 . . . 113.1 no
H3511 C351 H3512 . . . 107.9 no
C341 C351 H3513 . . . 111.1 no
H3511 C351 H3513 . . . 106.7 no
H3512 C351 H3513 . . . 108.6 no
C341 C361 H3611 . . . 109.1 no
C341 C361 H3612 . . . 109.7 no
H3611 C361 H3612 . . . 110.7 no
C341 C361 H3613 . . . 108.7 no
H3611 C361 H3613 . . . 107.7 no
H3612 C361 H3613 . . . 110.9 no
N1 C41 C421 . . . 116.00(7) no
N1 C41 H411 . . . 108.3 no
C421 C41 H411 . . . 111.2 no
N1 C41 H412 . . . 107.0 no
C421 C41 H412 . . . 105.1 no
H411 C41 H412 . . . 109.0 no
N1 C41 C420 . . . 115.39(7) no
N1 C41 H413 . . . 106.3 no
C420 C41 H413 . . . 109.0 no
N1 C41 H414 . . . 109.1 no
C420 C41 H414 . . . 109.2 no
H413 C41 H414 . . . 107.6 no
C41 C421 C431 . . . 110.12(7) no
C41 C421 H4211 . . . 107.9 no
C431 C421 H4211 . . . 107.5 no
C41 C421 H4212 . . . 110.8 no
C431 C421 H4212 . . . 112.1 no
H4211 C421 H4212 . . . 108.2 no
C421 C431 C441 . . . 116.17(7) no
C421 C431 H4311 . . . 107.6 no
C441 C431 H4311 . . . 106.4 no
C421 C431 H4312 . . . 107.6 no
C441 C431 H4312 . . . 109.6 no
H4311 C431 H4312 . . . 109.3 no
C431 C441 C451 . . . 112.80(7) no
C431 C441 C461 . . . 112.82(7) no
C451 C441 C461 . . . 111.28(7) no
C431 C441 H4411 . . . 107.3 no
C451 C441 H4411 . . . 106.5 no
C461 C441 H4411 . . . 105.6 no
C441 C451 H4511 . . . 109.1 no
C441 C451 H4512 . . . 108.9 no
H4511 C451 H4512 . . . 109.8 no
C441 C451 H4513 . . . 110.6 no
H4511 C451 H4513 . . . 109.1 no
H4512 C451 H4513 . . . 109.4 no
C441 C461 H4611 . . . 110.1 no
C441 C461 H4612 . . . 108.6 no
H4611 C461 H4612 . . . 110.1 no
C441 C461 H4613 . . . 109.0 no
H4611 C461 H4613 . . . 109.9 no
H4612 C461 H4613 . . . 109.1 no
C41 C420 C430 . . . 110.55(7) no
C41 C420 H4201 . . . 107.3 no
C430 C420 H4201 . . . 109.0 no
C41 C420 H4202 . . . 110.9 no
C430 C420 H4202 . . . 110.3 no
H4201 C420 H4202 . . . 108.6 no
C420 C430 C440 . . . 116.13(7) no
C420 C430 H4301 . . . 106.6 no
C440 C430 H4301 . . . 106.4 no
C420 C430 H4302 . . . 109.6 no
C440 C430 H4302 . . . 109.6 no
H4301 C430 H4302 . . . 108.2 no
C430 C440 C450 . . . 112.86(7) no
C430 C440 C460 . . . 112.94(7) no
C450 C440 C460 . . . 111.26(7) no
C430 C440 H4401 . . . 105.0 no
C450 C440 H4401 . . . 108.4 no
C460 C440 H4401 . . . 105.8 no
C440 C450 H4501 . . . 110.6 no
C440 C450 H4502 . . . 110.4 no
H4501 C450 H4502 . . . 108.2 no
C440 C450 H4503 . . . 110.6 no
H4501 C450 H4503 . . . 109.4 no
H4502 C450 H4503 . . . 107.7 no
C440 C460 H4601 . . . 107.9 no
C440 C460 H4602 . . . 110.4 no
H4601 C460 H4602 . . . 109.5 no
C440 C460 H4603 . . . 110.4 no
H4601 C460 H4603 . . . 108.5 no
H4602 C460 H4603 . . . 110.1 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag

C230 H2302 C261 . . . 0.97 1.57 2.360(10) 136 no
C250 H2502 C250 . . 4_556 0.97 2.08 2.841(10) 135 no
C260 H2601 C260 . . 5_556 0.95 1.79 2.545(10) 134 no
