#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201204.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_7201204
loop_
_publ_author_name
'Dean, Pamela M.'
'Golding, Jacob J.'
'Pringle, Jennifer M.'
'Forsyth, Maria'
'Skelton, Brian W.'
'White, Allan H.'
'MacFarlane, Douglas R.'
_publ_section_title
;
 The effect of alkyl chain length in a series of novel
 N-alkyl-3-benzylimidazolium iodide salts
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2456
_journal_paper_doi               10.1039/b906142h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C16 H23 N2, I'
_chemical_formula_sum            'C16 H23 I N2'
_chemical_formula_weight         370.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-02-11T18:50:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.7565(3)
_cell_length_b                   14.0490(2)
_cell_length_c                   23.2945(4)
_cell_measurement_reflns_used    30690
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.4721
_cell_measurement_theta_min      2.5833
_cell_volume                     6792.86(18)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    OrtepII
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0111948857
_diffrn_orient_matrix_UB_12      0.0028378196
_diffrn_orient_matrix_UB_13      -0.0296122652
_diffrn_orient_matrix_UB_21      0.0002430399
_diffrn_orient_matrix_UB_22      -0.0340595187
_diffrn_orient_matrix_UB_23      -0.0025790843
_diffrn_orient_matrix_UB_31      -0.0492644206
_diffrn_orient_matrix_UB_32      0.0004518824
_diffrn_orient_matrix_UB_33      -0.0067449301
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            101051
_diffrn_reflns_theta_full        33.75
_diffrn_reflns_theta_max         34.56
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         3.21
_refine_diff_density_min         -1.1
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         13863
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+10.9425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                8921
_reflns_number_total             13863
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b906142h.txt
_cod_data_source_block           jak131
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_database_code               7201204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.280303(11) 0.718105(15) 0.011446(10) 0.02647(6) Uani 1 1 d . . .
I2 I 0.985058(14) 0.283960(19) 0.272303(12) 0.03958(8) Uani 1 1 d . . .
N11 N 0.11370(17) 0.5682(2) 0.12466(14) 0.0341(7) Uani 1 1 d . . .
C11 C 0.11868(17) 0.6581(2) 0.09305(15) 0.0254(6) Uani 1 1 d . . .
H11A H 0.1626 0.6651 0.0771 0.03 Uiso 1 1 calc R . .
H11B H 0.1106 0.7122 0.1193 0.03 Uiso 1 1 calc R . .
C111 C 0.07008(18) 0.6590(2) 0.04517(15) 0.0280(7) Uani 1 1 d . . .
C112 C 0.0844(2) 0.6188(4) -0.00755(18) 0.0510(12) Uani 1 1 d . . .
H112 H 0.1258 0.5922 -0.0141 0.061 Uiso 1 1 calc R . .
C113 C 0.0383(3) 0.6172(5) -0.0512(2) 0.0673(17) Uani 1 1 d . . .
H113 H 0.0482 0.5897 -0.0874 0.081 Uiso 1 1 calc R . .
C114 C -0.0217(3) 0.6558(4) -0.0413(2) 0.0640(17) Uani 1 1 d . . .
H114 H -0.0534 0.6545 -0.0707 0.077 Uiso 1 1 calc R . .
C115 C -0.0362(3) 0.6959(4) 0.0103(3) 0.0629(15) Uani 1 1 d . . .
H115 H -0.0777 0.7226 0.0164 0.076 Uiso 1 1 calc R . .
C116 C 0.0096(2) 0.6981(3) 0.0545(2) 0.0421(10) Uani 1 1 d . . .
H116 H -0.0007 0.7261 0.0905 0.05 Uiso 1 1 calc R . .
C12 C 0.1478(2) 0.4902(3) 0.11851(18) 0.0383(9) Uani 1 1 d . . .
C121 C 0.2038(3) 0.4780(5) 0.0803(3) 0.090(3) Uani 1 1 d . . .
H12A H 0.1891 0.457 0.0424 0.135 Uiso 1 1 calc R . .
H12B H 0.2329 0.4301 0.0965 0.135 Uiso 1 1 calc R . .
H12C H 0.2267 0.5387 0.0766 0.135 Uiso 1 1 calc R . .
N13 N 0.12691(19) 0.4233(2) 0.15362(14) 0.0380(8) Uani 1 1 d . . .
C131 C 0.1479(2) 0.3258(3) 0.16232(18) 0.0378(9) Uani 1 1 d . . .
H13A H 0.1622 0.2988 0.1252 0.045 Uiso 1 1 calc R . .
H13B H 0.1111 0.2873 0.1762 0.045 Uiso 1 1 calc R . .
C132 C 0.2014(3) 0.3193(4) 0.2044(3) 0.0701(18) Uani 1 1 d . . .
H13C H 0.187 0.3413 0.2426 0.084 Uiso 1 1 calc R . .
H13D H 0.2382 0.3592 0.1919 0.084 Uiso 1 1 calc R . .
C133 C 0.2219(3) 0.2107(3) 0.2069(3) 0.0563(13) Uani 1 1 d . . .
H13E H 0.1852 0.173 0.2217 0.068 Uiso 1 1 calc R . .
H13F H 0.2311 0.1884 0.1674 0.068 Uiso 1 1 calc R . .
C134 C 0.2763(3) 0.1927(4) 0.2416(4) 0.0722(19) Uani 1 1 d . . .
H13G H 0.27 0.2233 0.2795 0.087 Uiso 1 1 calc R . .
H13H H 0.3147 0.222 0.2236 0.087 Uiso 1 1 calc R . .
C135 C 0.2889(3) 0.0869(3) 0.2505(2) 0.0554(13) Uani 1 1 d . . .
H13I H 0.2499 0.0565 0.2656 0.083 Uiso 1 1 calc R . .
H13J H 0.3243 0.0786 0.2778 0.083 Uiso 1 1 calc R . .
H13K H 0.3004 0.0577 0.2137 0.083 Uiso 1 1 calc R . .
C14 C 0.0726(3) 0.4611(4) 0.1830(2) 0.0519(12) Uani 1 1 d . . .
H14 H 0.0467 0.4287 0.2103 0.062 Uiso 1 1 calc R . .
C15 C 0.0650(2) 0.5479(4) 0.1655(2) 0.0590(15) Uani 1 1 d . . .
H15 H 0.0324 0.5906 0.178 0.071 Uiso 1 1 calc R . .
N21 N 0.32836(16) 0.4305(2) 0.90637(15) 0.0342(7) Uani 1 1 d . . .
C21 C 0.26827(17) 0.4676(3) 0.93310(16) 0.0299(7) Uani 1 1 d . . .
H21A H 0.2772 0.5303 0.9508 0.036 Uiso 1 1 calc R . .
H21B H 0.2543 0.4236 0.9639 0.036 Uiso 1 1 calc R . .
C211 C 0.21415(18) 0.4783(3) 0.88942(17) 0.0308(7) Uani 1 1 d . . .
C212 C 0.2033(2) 0.5643(3) 0.8623(2) 0.0408(10) Uani 1 1 d . . .
H212 H 0.2294 0.6178 0.8714 0.049 Uiso 1 1 calc R . .
C213 C 0.1548(2) 0.5731(3) 0.8218(2) 0.0465(11) Uani 1 1 d . . .
H213 H 0.1481 0.6324 0.8031 0.056 Uiso 1 1 calc R . .
C214 C 0.1160(2) 0.4961(4) 0.8086(2) 0.0466(11) Uani 1 1 d . . .
H214 H 0.0831 0.5019 0.7805 0.056 Uiso 1 1 calc R . .
C215 C 0.1256(2) 0.4104(4) 0.8366(2) 0.0488(11) Uani 1 1 d . . .
H215 H 0.0988 0.3574 0.8281 0.059 Uiso 1 1 calc R . .
C216 C 0.1742(2) 0.4014(3) 0.87712(19) 0.0385(9) Uani 1 1 d . . .
H216 H 0.1802 0.3425 0.8965 0.046 Uiso 1 1 calc R . .
C22 C 0.37660(19) 0.4807(3) 0.88446(17) 0.0334(8) Uani 1 1 d . . .
C221 C 0.3810(3) 0.5859(3) 0.8840(2) 0.0537(13) Uani 1 1 d . . .
H22A H 0.3484 0.6118 0.8578 0.08 Uiso 1 1 calc R . .
H22B H 0.424 0.6051 0.8709 0.08 Uiso 1 1 calc R . .
H22C H 0.3735 0.6104 0.9228 0.08 Uiso 1 1 calc R . .
N23 N 0.41980(16) 0.4204(2) 0.86221(16) 0.0384(8) Uani 1 1 d . . .
C231 C 0.4813(2) 0.4408(3) 0.8335(2) 0.0437(11) Uani 1 1 d . . .
H23A H 0.487 0.5106 0.83 0.052 Uiso 1 1 calc R . .
H23B H 0.4808 0.4134 0.7943 0.052 Uiso 1 1 calc R . .
C232 C 0.5370(3) 0.3989(4) 0.8674(4) 0.084(2) Uani 1 1 d D B .
H23C H 0.5274 0.331 0.8746 0.101 Uiso 1 1 calc R . .
H23D H 0.576 0.4014 0.8429 0.101 Uiso 1 1 calc R . .
C233 C 0.5520(4) 0.4411(5) 0.9196(4) 0.100(3) Uani 1 1 d D . .
H23E H 0.578 0.3976 0.9437 0.12 Uiso 0.5 1 calc PR A 1
H23F H 0.5123 0.4582 0.9408 0.12 Uiso 0.5 1 calc PR A 1
H23L H 0.5907 0.4058 0.9323 0.12 Uiso 0.5 1 d PR A 2
H23M H 0.5169 0.4194 0.9453 0.12 Uiso 0.5 1 d PR A 2
C234 C 0.5924(5) 0.5346(7) 0.9033(4) 0.048(2) Uiso 0.5 1 d PD B 1
H23G H 0.6301 0.5182 0.8793 0.058 Uiso 0.5 1 calc PR B 1
H23H H 0.5652 0.5809 0.8823 0.058 Uiso 0.5 1 calc PR B 1
C235 C 0.6137(5) 0.5749(7) 0.9607(5) 0.051(2) Uiso 0.5 1 d PD B 1
H23I H 0.5757 0.588 0.9844 0.077 Uiso 0.5 1 calc PR B 1
H23J H 0.6376 0.6342 0.9544 0.077 Uiso 0.5 1 calc PR B 1
H23K H 0.6414 0.5288 0.9802 0.077 Uiso 0.5 1 calc PR B 1
C236 C 0.5644(10) 0.5427(14) 0.9399(10) 0.136(7) Uiso 0.5 1 d PD B 2
H23N H 0.5348 0.5867 0.9197 0.163 Uiso 0.5 1 calc PR B 2
H23O H 0.5556 0.5473 0.9815 0.163 Uiso 0.5 1 calc PR B 2
C237 C 0.6304(6) 0.5702(9) 0.9287(6) 0.063(3) Uiso 0.5 1 d PD B 2
H23P H 0.6593 0.5345 0.9541 0.094 Uiso 0.5 1 calc PR B 2
H23Q H 0.6355 0.6385 0.9358 0.094 Uiso 0.5 1 calc PR B 2
H23R H 0.6412 0.5561 0.8886 0.094 Uiso 0.5 1 calc PR B 2
C24 C 0.3979(2) 0.3274(3) 0.8721(2) 0.0500(12) Uani 1 1 d . . .
H24 H 0.4193 0.2704 0.8614 0.06 Uiso 1 1 calc R . .
C25 C 0.3421(2) 0.3334(3) 0.8990(2) 0.0444(11) Uani 1 1 d . . .
H25 H 0.3161 0.2816 0.9111 0.053 Uiso 1 1 calc R . .
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 0 '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'
I I -0.4742 1.8119 '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
C12 N11 C15 106.8(4) . . ?
C12 N11 C11 128.8(4) . . ?
C15 N11 C11 124.1(4) . . ?
N11 C11 C111 109.4(3) . . ?
N11 C11 H11A 109.8 . . ?
C111 C11 H11A 109.8 . . ?
N11 C11 H11B 109.8 . . ?
C111 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C112 C111 C116 119.7(4) . . ?
C112 C111 C11 120.7(4) . . ?
C116 C111 C11 119.6(3) . . ?
C111 C112 C113 120.4(5) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 H112 119.8 . . ?
C114 C113 C112 119.3(5) . . ?
C114 C113 H113 120.3 . . ?
C112 C113 H113 120.3 . . ?
C115 C114 C113 120.7(5) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C114 C115 C116 120.6(5) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C111 C116 C115 119.3(5) . . ?
C111 C116 H116 120.4 . . ?
C115 C116 H116 120.4 . . ?
N11 C12 N13 110.5(4) . . ?
N11 C12 C121 126.0(4) . . ?
N13 C12 C121 123.4(4) . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C12 N13 C14 107.0(4) . . ?
C12 N13 C131 131.4(4) . . ?
C14 N13 C131 121.6(4) . . ?
N13 C131 C132 112.0(4) . . ?
N13 C131 H13A 109.2 . . ?
C132 C131 H13A 109.2 . . ?
N13 C131 H13B 109.2 . . ?
C132 C131 H13B 109.2 . . ?
H13A C131 H13B 107.9 . . ?
C131 C132 C133 106.5(5) . . ?
C131 C132 H13C 110.4 . . ?
C133 C132 H13C 110.4 . . ?
C131 C132 H13D 110.4 . . ?
C133 C132 H13D 110.4 . . ?
H13C C132 H13D 108.6 . . ?
C134 C133 C132 114.1(5) . . ?
C134 C133 H13E 108.7 . . ?
C132 C133 H13E 108.7 . . ?
C134 C133 H13F 108.7 . . ?
C132 C133 H13F 108.7 . . ?
H13E C133 H13F 107.6 . . ?
C133 C134 C135 112.9(6) . . ?
C133 C134 H13G 109 . . ?
C135 C134 H13G 109 . . ?
C133 C134 H13H 109 . . ?
C135 C134 H13H 109 . . ?
H13G C134 H13H 107.8 . . ?
C134 C135 H13I 109.5 . . ?
C134 C135 H13J 109.5 . . ?
H13I C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
H13I C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
C15 C14 N13 107.4(4) . . ?
C15 C14 H14 126.3 . . ?
N13 C14 H14 126.3 . . ?
C14 C15 N11 108.3(4) . . ?
C14 C15 H15 125.9 . . ?
N11 C15 H15 125.9 . . ?
C22 N21 C25 108.4(3) . . ?
C22 N21 C21 127.3(3) . . ?
C25 N21 C21 124.2(3) . . ?
N21 C21 C211 111.9(3) . . ?
N21 C21 H21A 109.2 . . ?
C211 C21 H21A 109.2 . . ?
N21 C21 H21B 109.2 . . ?
C211 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C212 C211 C216 119.2(4) . . ?
C212 C211 C21 120.8(4) . . ?
C216 C211 C21 120.0(4) . . ?
C211 C212 C213 120.5(4) . . ?
C211 C212 H212 119.7 . . ?
C213 C212 H212 119.7 . . ?
C214 C213 C212 120.3(4) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C215 C214 C213 119.4(4) . . ?
C215 C214 H214 120.3 . . ?
C213 C214 H214 120.3 . . ?
C214 C215 C216 120.4(4) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C215 C216 C211 120.2(4) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
N21 C22 N23 108.5(3) . . ?
N21 C22 C221 125.5(4) . . ?
N23 C22 C221 126.0(4) . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C22 N23 C24 108.0(3) . . ?
C22 N23 C231 129.4(4) . . ?
C24 N23 C231 122.6(3) . . ?
N23 C231 C232 110.4(4) . . ?
N23 C231 H23A 109.6 . . ?
C232 C231 H23A 109.6 . . ?
N23 C231 H23B 109.6 . . ?
C232 C231 H23B 109.6 . . ?
H23A C231 H23B 108.1 . . ?
C233 C232 C231 117.4(6) . . ?
C233 C232 H23C 108 . . ?
C231 C232 H23C 108 . . ?
C233 C232 H23D 108 . . ?
C231 C232 H23D 108 . . ?
H23C C232 H23D 107.2 . . ?
C232 C233 C236 135.1(12) . . ?
C232 C233 C234 105.0(8) . . ?
C232 C233 H23E 110.7 . . ?
C236 C233 H23E 108.1 . . ?
C234 C233 H23E 110.7 . . ?
C232 C233 H23F 110.7 . . ?
C234 C233 H23F 110.7 . . ?
H23E C233 H23F 108.8 . . ?
C232 C233 H23L 103.3 . . ?
C236 C233 H23L 103.8 . . ?
C232 C233 H23M 103.5 . . ?
C236 C233 H23M 103 . . ?
H23L C233 H23M 105.2 . . ?
C235 C234 C233 104.4(8) . . ?
C235 C234 H23G 110.9 . . ?
C233 C234 H23G 110.9 . . ?
C235 C234 H23H 110.9 . . ?
C233 C234 H23H 110.9 . . ?
H23G C234 H23H 108.9 . . ?
C237 C236 C233 110.7(15) . . ?
C237 C236 H23N 109.5 . . ?
C233 C236 H23N 109.5 . . ?
C237 C236 H23O 109.5 . . ?
C233 C236 H23O 109.5 . . ?
H23N C236 H23O 108.1 . . ?
C236 C237 H23P 109.5 . . ?
C236 C237 H23Q 109.5 . . ?
H23P C237 H23Q 109.5 . . ?
C236 C237 H23R 109.5 . . ?
H23P C237 H23R 109.5 . . ?
H23Q C237 H23R 109.5 . . ?
C25 C24 N23 107.7(4) . . ?
C25 C24 H24 126.2 . . ?
N23 C24 H24 126.2 . . ?
C24 C25 N21 107.4(4) . . ?
C24 C25 H25 126.3 . . ?
N21 C25 H25 126.3 . . ?
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
N11 C12 1.312(5) . ?
N11 C15 1.417(6) . ?
N11 C11 1.466(5) . ?
C11 C111 1.504(5) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C111 C112 1.384(6) . ?
C111 C116 1.388(6) . ?
C112 C113 1.396(7) . ?
C112 H112 0.95 . ?
C113 C114 1.379(9) . ?
C113 H113 0.95 . ?
C114 C115 1.361(9) . ?
C114 H114 0.95 . ?
C115 C116 1.401(7) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C12 N13 1.319(5) . ?
C12 C121 1.476(6) . ?
C121 H12A 0.98 . ?
C121 H12B 0.98 . ?
C121 H12C 0.98 . ?
N13 C14 1.420(6) . ?
N13 C131 1.452(5) . ?
C131 C132 1.484(7) . ?
C131 H13A 0.99 . ?
C131 H13B 0.99 . ?
C132 C133 1.585(7) . ?
C132 H13C 0.99 . ?
C132 H13D 0.99 . ?
C133 C134 1.412(9) . ?
C133 H13E 0.99 . ?
C133 H13F 0.99 . ?
C134 C135 1.522(7) . ?
C134 H13G 0.99 . ?
C134 H13H 0.99 . ?
C135 H13I 0.98 . ?
C135 H13J 0.98 . ?
C135 H13K 0.98 . ?
C14 C15 1.294(7) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
N21 C22 1.327(5) . ?
N21 C25 1.404(5) . ?
N21 C21 1.488(5) . ?
C21 C211 1.523(6) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C211 C212 1.382(6) . ?
C211 C216 1.392(5) . ?
C212 C213 1.385(7) . ?
C212 H212 0.95 . ?
C213 C214 1.385(7) . ?
C213 H213 0.95 . ?
C214 C215 1.384(7) . ?
C214 H214 0.95 . ?
C215 C216 1.386(6) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C22 N23 1.338(5) . ?
C22 C221 1.481(6) . ?
C221 H22A 0.98 . ?
C221 H22B 0.98 . ?
C221 H22C 0.98 . ?
N23 C24 1.402(5) . ?
N23 C231 1.469(5) . ?
C231 C232 1.521(8) . ?
C231 H23A 0.99 . ?
C231 H23B 0.99 . ?
C232 C233 1.388(11) . ?
C232 H23C 0.99 . ?
C232 H23D 0.99 . ?
C233 C236 1.524(19) . ?
C233 C234 1.605(12) . ?
C233 H23E 0.99 . ?
C233 H23F 0.99 . ?
C233 H23L 0.99 . ?
C233 H23M 0.99 . ?
C234 C235 1.516(14) . ?
C234 H23G 0.99 . ?
C234 H23H 0.99 . ?
C235 H23I 0.98 . ?
C235 H23J 0.98 . ?
C235 H23K 0.98 . ?
C236 C237 1.45(2) . ?
C236 H23N 0.99 . ?
C236 H23O 0.99 . ?
C237 H23P 0.98 . ?
C237 H23Q 0.98 . ?
C237 H23R 0.98 . ?
C24 C25 1.317(6) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
