#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:26:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178812 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/66/4106695.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_4106695
loop_
_publ_author_name
'Aaron D. Finke'
'Dustin E. Gross'
'Amy Han'
'Jeffrey S. Moore'
_publ_contact_author
; 
Jeffrey S. Moore 
University of Illinois 
School of Chemical Sciences, Box 55-5 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       jsmoore@illinois.edu
_publ_contact_author_fax         '1  217 244-0181'
_publ_contact_author_phone       '1  217 244 5289'
_publ_section_title
;
 Engineering Solid-State Morphologies in Carbazole-Ethynylene Macrocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14063
_journal_page_last               14070
_journal_paper_doi               10.1021/ja204795q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C96 H108 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C98 H112 Cl4 N4'
_chemical_formula_weight         1487.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.579(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.960(17)
_cell_length_b                   9.082(4)
_cell_length_c                   24.092(10)
_cell_measurement_reflns_used    7438
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.26
_cell_volume                     9054(7)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.0-1 (Bruker, 2004)'
_computing_data_reduction
; 
SAINT V7.23A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics
; 
SHELXTL V6.12 (Bruker, 2005), CrystalMaker v2.1.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68724
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9518
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 2 2) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
Contains 2 disordered dichloromethanes per asymmetric unit.
The voids are extremely large due to "channel" formations that extend
indefinitely along the b-axis.
The actual density of the crystal is higher because of the solvent
in the voids; the reported density reflects the density of the backbone only.
;
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00126(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0823P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                4108
_reflns_number_total             8238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204795q_si_001_3.cif
_cod_data_source_block           2b
_cod_original_cell_volume        9055(7)
_cod_database_code               4106695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
N1 N 0.08253(5) 0.35154(18) 0.26214(8) 0.0507(5) Uani 1 1 d .
N2 N 0.12351(5) 1.17074(17) 0.68208(8) 0.0499(5) Uani 1 1 d .
C1 C 0.11500(6) 0.3368(2) 0.26373(10) 0.0460(6) Uani 1 1 d .
C2 C 0.12915(6) 0.2595(2) 0.22719(10) 0.0554(6) Uani 1 1 d .
H2A H 0.1163 0.2069 0.1951 0.067 Uiso 1 1 calc R
C3 C 0.16204(6) 0.2611(2) 0.23869(11) 0.0551(6) Uani 1 1 d .
H3A H 0.1721 0.2080 0.2142 0.066 Uiso 1 1 calc R
C4 C 0.18148(6) 0.3388(2) 0.28561(10) 0.0524(6) Uani 1 1 d .
C5 C 0.16698(6) 0.4158(2) 0.32179(10) 0.0491(6) Uani 1 1 d .
H5A H 0.1799 0.4689 0.3537 0.059 Uiso 1 1 calc R
C6 C 0.13367(5) 0.4152(2) 0.31127(9) 0.0435(6) Uani 1 1 d .
C7 C 0.11147(5) 0.4809(2) 0.33935(9) 0.0430(5) Uani 1 1 d .
C8 C 0.11521(6) 0.5693(2) 0.38814(9) 0.0451(6) Uani 1 1 d .
H8A H 0.1361 0.5992 0.4097 0.054 Uiso 1 1 calc R
C9 C 0.08781(6) 0.6136(2) 0.40510(9) 0.0479(6) Uani 1 1 d .
C10 C 0.05717(6) 0.5691(2) 0.37273(10) 0.0533(6) Uani 1 1 d .
H10A H 0.0388 0.5998 0.3844 0.064 Uiso 1 1 calc R
C11 C 0.05284(6) 0.4818(2) 0.32422(10) 0.0523(6) Uani 1 1 d .
H11A H 0.0319 0.4524 0.3026 0.063 Uiso 1 1 calc R
C12 C 0.08035(6) 0.4382(2) 0.30824(10) 0.0472(6) Uani 1 1 d .
C13 C 0.05509(6) 0.2809(2) 0.22214(11) 0.0619(7) Uani 1 1 d .
H13A H 0.0411 0.2357 0.2442 0.074 Uiso 1 1 calc R
H13B H 0.0630 0.2011 0.2015 0.074 Uiso 1 1 calc R
C14 C 0.03517(6) 0.3881(3) 0.17842(11) 0.0620(7) Uani 1 1 d .
H14A H 0.0309 0.4768 0.1991 0.074 Uiso 1 1 calc R
H14B H 0.0141 0.3419 0.1598 0.074 Uiso 1 1 calc R
C15 C 0.05090(6) 0.4360(2) 0.13176(11) 0.0595(7) Uani 1 1 d .
H15A H 0.0729 0.4740 0.1500 0.071 Uiso 1 1 calc R
H15B H 0.0530 0.3497 0.1079 0.071 Uiso 1 1 calc R
C16 C 0.03122(6) 0.5546(2) 0.09343(10) 0.0616(7) Uani 1 1 d .
H16A H 0.0294 0.6402 0.1178 0.074 Uiso 1 1 calc R
H16B H 0.0091 0.5163 0.0765 0.074 Uiso 1 1 calc R
C17 C 0.04479(6) 0.6077(3) 0.04477(11) 0.0626(7) Uani 1 1 d .
H17A H 0.0668 0.6475 0.0614 0.075 Uiso 1 1 calc R
H17B H 0.0466 0.5228 0.0201 0.075 Uiso 1 1 calc R
C18 C 0.02412(6) 0.7251(2) 0.00796(11) 0.0610(7) Uani 1 1 d .
H18A H 0.0022 0.6844 -0.0087 0.073 Uiso 1 1 calc R
H18B H 0.0220 0.8088 0.0331 0.073 Uiso 1 1 calc R
C19 C 0.03683(6) 0.7827(3) -0.04053(11) 0.0641(7) Uani 1 1 d .
H19A H 0.0587 0.8239 -0.0239 0.077 Uiso 1 1 calc R
H19B H 0.0390 0.6991 -0.0656 0.077 Uiso 1 1 calc R
C20 C 0.01610(6) 0.8992(3) -0.07723(11) 0.0636(7) Uani 1 1 d .
H20A H -0.0057 0.8578 -0.0943 0.076 Uiso 1 1 calc R
H20B H 0.0137 0.9825 -0.0522 0.076 Uiso 1 1 calc R
C21 C 0.02905(7) 0.9573(3) -0.12497(12) 0.0760(8) Uani 1 1 d .
H21A H 0.0324 0.8734 -0.1490 0.091 Uiso 1 1 calc R
H21B H 0.0504 1.0029 -0.1078 0.091 Uiso 1 1 calc R
C22 C 0.00757(7) 1.0691(3) -0.16344(13) 0.0913(9) Uani 1 1 d .
H22A H 0.0174 1.0995 -0.1939 0.137 Uiso 1 1 calc R
H22B H 0.0050 1.1551 -0.1405 0.137 Uiso 1 1 calc R
H22C H -0.0136 1.0251 -0.1808 0.137 Uiso 1 1 calc R
C23 C 0.11213(6) 1.0720(2) 0.63717(9) 0.0444(6) Uani 1 1 d .
C24 C 0.08047(6) 1.0298(2) 0.61127(9) 0.0482(6) Uani 1 1 d .
H24A H 0.0629 1.0658 0.6244 0.058 Uiso 1 1 calc R
C25 C 0.07570(6) 0.9324(2) 0.56524(10) 0.0512(6) Uani 1 1 d .
H25A H 0.0543 0.9018 0.5465 0.061 Uiso 1 1 calc R
C26 C 0.10128(6) 0.8778(2) 0.54545(9) 0.0459(6) Uani 1 1 d .
C27 C 0.13278(6) 0.9198(2) 0.57312(9) 0.0466(6) Uani 1 1 d .
H27A H 0.1504 0.8824 0.5605 0.056 Uiso 1 1 calc R
C28 C 0.13829(5) 1.0166(2) 0.61914(9) 0.0430(5) Uani 1 1 d .
C29 C 0.16715(6) 1.0866(2) 0.65471(9) 0.0465(6) Uani 1 1 d .
C30 C 0.19982(6) 1.0792(2) 0.65675(10) 0.0542(6) Uani 1 1 d .
H30A H 0.2071 1.0147 0.6318 0.065 Uiso 1 1 calc R
C31 C 0.22161(6) 1.1670(2) 0.69570(11) 0.0568(6) Uani 1 1 d .
C32 C 0.21032(6) 1.2616(2) 0.73208(11) 0.0626(7) Uani 1 1 d .
H32A H 0.2254 1.3224 0.7583 0.075 Uiso 1 1 calc R
C33 C 0.17842(6) 1.2694(2) 0.73116(11) 0.0585(7) Uani 1 1 d .
H33A H 0.1713 1.3338 0.7563 0.070 Uiso 1 1 calc R
C34 C 0.15680(6) 1.1803(2) 0.69238(10) 0.0481(6) Uani 1 1 d .
C35 C 0.10357(6) 1.2499(2) 0.71253(10) 0.0555(6) Uani 1 1 d .
H35A H 0.0836 1.2835 0.6843 0.067 Uiso 1 1 calc R
H35B H 0.1154 1.3383 0.7310 0.067 Uiso 1 1 calc R
C36 C 0.09450(6) 1.1575(2) 0.75812(10) 0.0566(6) Uani 1 1 d .
H36A H 0.0809 1.2179 0.7765 0.068 Uiso 1 1 calc R
H36B H 0.0812 1.0735 0.7389 0.068 Uiso 1 1 calc R
C37 C 0.12253(6) 1.0983(2) 0.80460(10) 0.0558(6) Uani 1 1 d .
H37A H 0.1359 1.1816 0.8242 0.067 Uiso 1 1 calc R
H37B H 0.1362 1.0363 0.7868 0.067 Uiso 1 1 calc R
C38 C 0.11154(6) 1.0075(2) 0.84899(10) 0.0571(6) Uani 1 1 d .
H38A H 0.0989 1.0722 0.8679 0.069 Uiso 1 1 calc R
H38B H 0.0968 0.9295 0.8284 0.069 Uiso 1 1 calc R
C39 C 0.13791(6) 0.9360(2) 0.89503(10) 0.0607(7) Uani 1 1 d .
H39A H 0.1524 1.0133 0.9169 0.073 Uiso 1 1 calc R
H39B H 0.1509 0.8722 0.8765 0.073 Uiso 1 1 calc R
C40 C 0.12510(6) 0.8446(2) 0.93654(10) 0.0611(7) Uani 1 1 d .
H40A H 0.1137 0.9109 0.9571 0.073 Uiso 1 1 calc R
H40B H 0.1089 0.7745 0.9139 0.073 Uiso 1 1 calc R
C41 C 0.14997(6) 0.7583(3) 0.98076(11) 0.0678(7) Uani 1 1 d .
H41A H 0.1615 0.6917 0.9605 0.081 Uiso 1 1 calc R
H41B H 0.1660 0.8278 1.0040 0.081 Uiso 1 1 calc R
C42 C 0.13595(7) 0.6681(2) 1.02076(11) 0.0676(7) Uani 1 1 d .
H42A H 0.1254 0.7357 1.0423 0.081 Uiso 1 1 calc R
H42B H 0.1190 0.6029 0.9972 0.081 Uiso 1 1 calc R
C43 C 0.15983(8) 0.5753(3) 1.06316(12) 0.0845(9) Uani 1 1 d .
H43A H 0.1772 0.6398 1.0860 0.101 Uiso 1 1 calc R
H43B H 0.1699 0.5050 1.0418 0.101 Uiso 1 1 calc R
C44 C 0.14519(9) 0.4898(3) 1.10402(13) 0.1033(11) Uani 1 1 d .
H44A H 0.1620 0.4307 1.1300 0.155 Uiso 1 1 calc R
H44B H 0.1281 0.4248 1.0818 0.155 Uiso 1 1 calc R
H44C H 0.1360 0.5587 1.1266 0.155 Uiso 1 1 calc R
C45 C 0.09117(6) 0.7047(2) 0.45475(10) 0.0519(6) Uani 1 1 d .
C46 C 0.09516(6) 0.7824(2) 0.49632(11) 0.0511(6) Uani 1 1 d .
C47 C 0.21585(7) 0.3388(2) 0.29408(11) 0.0587(7) Uani 1 1 d .
C48 C 0.25559(7) 1.1612(2) 0.69988(11) 0.0613(7) Uani 1 1 d .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -2.00 -2.00 0.1740
-1.00 0.00 -1.00 0.2490
-2.00 1.00 0.00 0.1180
1.00 -1.00 -1.00 0.1770
-2.00 0.00 -1.00 0.2000
-1.00 0.00 0.00 0.0400
1.00 0.00 0.00 0.0760
1.00 2.00 0.00 0.1520
-1.00 -1.00 1.00 0.1300
0.00 0.00 -1.00 0.3240
-1.00 1.00 2.00 0.2890
2.00 0.00 -1.00 0.2830
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
C12 N1 C1 108.42(18) .
C12 N1 C13 124.3(2) .
C1 N1 C13 127.10(18) .
C34 N2 C23 108.08(17) .
C34 N2 C35 126.57(18) .
C23 N2 C35 125.35(19) .
C2 C1 N1 129.6(2) .
C2 C1 C6 121.5(2) .
N1 C1 C6 108.81(19) .
C3 C2 C1 118.2(2) .
C3 C2 H2A 120.9 .
C1 C2 H2A 120.9 .
C2 C3 C4 121.9(2) .
C2 C3 H3A 119.0 .
C4 C3 H3A 119.0 .
C5 C4 C3 119.3(2) .
C5 C4 C47 121.9(2) .
C3 C4 C47 118.8(2) .
C6 C5 C4 119.9(2) .
C6 C5 H5A 120.0 .
C4 C5 H5A 120.0 .
C5 C6 C1 119.2(2) .
C5 C6 C7 134.1(2) .
C1 C6 C7 106.77(19) .
C8 C7 C12 119.1(2) .
C8 C7 C6 133.9(2) .
C12 C7 C6 106.97(19) .
C7 C8 C9 119.6(2) .
C7 C8 H8A 120.2 .
C9 C8 H8A 120.2 .
C10 C9 C8 119.5(2) .
C10 C9 C45 120.2(2) .
C8 C9 C45 120.3(2) .
C11 C10 C9 122.0(2) .
C11 C10 H10A 119.0 .
C9 C10 H10A 119.0 .
C10 C11 C12 117.7(2) .
C10 C11 H11A 121.2 .
C12 C11 H11A 121.2 .
N1 C12 C11 128.9(2) .
N1 C12 C7 109.0(2) .
C11 C12 C7 122.1(2) .
N1 C13 C14 112.42(18) .
N1 C13 H13A 109.1 .
C14 C13 H13A 109.1 .
N1 C13 H13B 109.1 .
C14 C13 H13B 109.1 .
H13A C13 H13B 107.9 .
C13 C14 C15 114.6(2) .
C13 C14 H14A 108.6 .
C15 C14 H14A 108.6 .
C13 C14 H14B 108.6 .
C15 C14 H14B 108.6 .
H14A C14 H14B 107.6 .
C16 C15 C14 111.5(2) .
C16 C15 H15A 109.3 .
C14 C15 H15A 109.3 .
C16 C15 H15B 109.3 .
C14 C15 H15B 109.3 .
H15A C15 H15B 108.0 .
C15 C16 C17 115.3(2) .
C15 C16 H16A 108.4 .
C17 C16 H16A 108.4 .
C15 C16 H16B 108.4 .
C17 C16 H16B 108.4 .
H16A C16 H16B 107.5 .
C18 C17 C16 112.9(2) .
C18 C17 H17A 109.0 .
C16 C17 H17A 109.0 .
C18 C17 H17B 109.0 .
C16 C17 H17B 109.0 .
H17A C17 H17B 107.8 .
C19 C18 C17 114.9(2) .
C19 C18 H18A 108.6 .
C17 C18 H18A 108.6 .
C19 C18 H18B 108.6 .
C17 C18 H18B 108.6 .
H18A C18 H18B 107.5 .
C20 C19 C18 114.7(2) .
C20 C19 H19A 108.6 .
C18 C19 H19A 108.6 .
C20 C19 H19B 108.6 .
C18 C19 H19B 108.6 .
H19A C19 H19B 107.6 .
C21 C20 C19 114.4(2) .
C21 C20 H20A 108.6 .
C19 C20 H20A 108.6 .
C21 C20 H20B 108.6 .
C19 C20 H20B 108.6 .
H20A C20 H20B 107.6 .
C20 C21 C22 114.5(2) .
C20 C21 H21A 108.6 .
C22 C21 H21A 108.6 .
C20 C21 H21B 108.6 .
C22 C21 H21B 108.6 .
H21A C21 H21B 107.6 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
N2 C23 C24 128.7(2) .
N2 C23 C28 109.2(2) .
C24 C23 C28 122.1(2) .
C23 C24 C25 116.8(2) .
C23 C24 H24A 121.6 .
C25 C24 H24A 121.6 .
C24 C25 C26 122.4(2) .
C24 C25 H25A 118.8 .
C26 C25 H25A 118.8 .
C27 C26 C25 119.4(2) .
C27 C26 C46 120.0(2) .
C25 C26 C46 120.6(2) .
C28 C27 C26 119.5(2) .
C28 C27 H27A 120.2 .
C26 C27 H27A 120.2 .
C27 C28 C23 119.8(2) .
C27 C28 C29 133.3(2) .
C23 C28 C29 106.79(19) .
C30 C29 C34 119.9(2) .
C30 C29 C28 133.9(2) .
C34 C29 C28 106.2(2) .
C31 C30 C29 119.1(2) .
C31 C30 H30A 120.4 .
C29 C30 H30A 120.4 .
C30 C31 C32 119.4(2) .
C30 C31 C48 121.0(2) .
C32 C31 C48 119.6(2) .
C33 C32 C31 122.3(2) .
C33 C32 H32A 118.8 .
C31 C32 H32A 118.8 .
C32 C33 C34 117.9(2) .
C32 C33 H33A 121.0 .
C34 C33 H33A 121.0 .
N2 C34 C33 129.0(2) .
N2 C34 C29 109.70(19) .
C33 C34 C29 121.3(2) .
N2 C35 C36 113.12(17) .
N2 C35 H35A 109.0 .
C36 C35 H35A 109.0 .
N2 C35 H35B 109.0 .
C36 C35 H35B 109.0 .
H35A C35 H35B 107.8 .
C37 C36 C35 115.3(2) .
C37 C36 H36A 108.5 .
C35 C36 H36A 108.5 .
C37 C36 H36B 108.5 .
C35 C36 H36B 108.5 .
H36A C36 H36B 107.5 .
C36 C37 C38 112.3(2) .
C36 C37 H37A 109.1 .
C38 C37 H37A 109.1 .
C36 C37 H37B 109.1 .
C38 C37 H37B 109.1 .
H37A C37 H37B 107.9 .
C39 C38 C37 116.0(2) .
C39 C38 H38A 108.3 .
C37 C38 H38A 108.3 .
C39 C38 H38B 108.3 .
C37 C38 H38B 108.3 .
H38A C38 H38B 107.4 .
C38 C39 C40 112.9(2) .
C38 C39 H39A 109.0 .
C40 C39 H39A 109.0 .
C38 C39 H39B 109.0 .
C40 C39 H39B 109.0 .
H39A C39 H39B 107.8 .
C41 C40 C39 115.9(2) .
C41 C40 H40A 108.3 .
C39 C40 H40A 108.3 .
C41 C40 H40B 108.3 .
C39 C40 H40B 108.3 .
H40A C40 H40B 107.4 .
C42 C41 C40 113.8(2) .
C42 C41 H41A 108.8 .
C40 C41 H41A 108.8 .
C42 C41 H41B 108.8 .
C40 C41 H41B 108.8 .
H41A C41 H41B 107.7 .
C43 C42 C41 115.1(2) .
C43 C42 H42A 108.5 .
C41 C42 H42A 108.5 .
C43 C42 H42B 108.5 .
C41 C42 H42B 108.5 .
H42A C42 H42B 107.5 .
C42 C43 C44 113.8(3) .
C42 C43 H43A 108.8 .
C44 C43 H43A 108.8 .
C42 C43 H43B 108.8 .
C44 C43 H43B 108.8 .
H43A C43 H43B 107.7 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C46 C45 C9 177.5(3) .
C45 C46 C26 177.3(3) .
C48 C47 C4 178.9(3) 7_566
C47 C48 C31 176.5(3) 7_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C12 1.385(3) .
N1 C1 1.391(3) .
N1 C13 1.456(3) .
N2 C34 1.387(3) .
N2 C23 1.389(3) .
N2 C35 1.458(3) .
C1 C2 1.387(3) .
C1 C6 1.403(3) .
C2 C3 1.365(3) .
C2 H2A 0.9500 .
C3 C4 1.402(3) .
C3 H3A 0.9500 .
C4 C5 1.389(3) .
C4 C47 1.435(3) .
C5 C6 1.385(3) .
C5 H5A 0.9500 .
C6 C7 1.438(3) .
C7 C8 1.397(3) .
C7 C12 1.400(3) .
C8 C9 1.404(3) .
C8 H8A 0.9500 .
C9 C10 1.397(3) .
C9 C45 1.429(3) .
C10 C11 1.383(3) .
C10 H10A 0.9500 .
C11 C12 1.395(3) .
C11 H11A 0.9500 .
C13 C14 1.519(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.522(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.520(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.521(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.513(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.510(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.507(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.501(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.510(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.390(3) .
C23 C28 1.402(3) .
C24 C25 1.390(3) .
C24 H24A 0.9500 .
C25 C26 1.401(3) .
C25 H25A 0.9500 .
C26 C27 1.392(3) .
C26 C46 1.433(3) .
C27 C28 1.385(3) .
C27 H27A 0.9500 .
C28 C29 1.451(3) .
C29 C30 1.393(3) .
C29 C34 1.401(3) .
C30 C31 1.386(3) .
C30 H30A 0.9500 .
C31 C32 1.403(3) .
C31 C48 1.437(4) .
C32 C33 1.366(3) .
C32 H32A 0.9500 .
C33 C34 1.387(3) .
C33 H33A 0.9500 .
C35 C36 1.514(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.506(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.522(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.504(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.513(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.510(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.508(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.498(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.516(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.199(3) .
C47 C48 1.196(3) 7_566
C48 C47 1.196(3) 7_566
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
C12 N1 C1 C2 179.3(2)
C13 N1 C1 C2 3.5(3)
C12 N1 C1 C6 -0.1(2)
C13 N1 C1 C6 -175.94(19)
N1 C1 C2 C3 -179.2(2)
C6 C1 C2 C3 0.1(3)
C1 C2 C3 C4 -0.5(3)
C2 C3 C4 C5 0.4(3)
C2 C3 C4 C47 -178.3(2)
C3 C4 C5 C6 0.0(3)
C47 C4 C5 C6 178.65(19)
C4 C5 C6 C1 -0.3(3)
C4 C5 C6 C7 179.8(2)
C2 C1 C6 C5 0.2(3)
N1 C1 C6 C5 179.70(17)
C2 C1 C6 C7 -179.84(18)
N1 C1 C6 C7 -0.4(2)
C5 C6 C7 C8 -0.6(4)
C1 C6 C7 C8 179.5(2)
C5 C6 C7 C12 -179.4(2)
C1 C6 C7 C12 0.7(2)
C12 C7 C8 C9 0.0(3)
C6 C7 C8 C9 -178.7(2)
C7 C8 C9 C10 -0.3(3)
C7 C8 C9 C45 -179.66(17)
C8 C9 C10 C11 0.2(3)
C45 C9 C10 C11 179.60(19)
C9 C10 C11 C12 0.1(3)
C1 N1 C12 C11 -179.6(2)
C13 N1 C12 C11 -3.6(3)
C1 N1 C12 C7 0.6(2)
C13 N1 C12 C7 176.56(18)
C10 C11 C12 N1 179.82(19)
C10 C11 C12 C7 -0.4(3)
C8 C7 C12 N1 -179.85(16)
C6 C7 C12 N1 -0.8(2)
C8 C7 C12 C11 0.3(3)
C6 C7 C12 C11 179.33(18)
C12 N1 C13 C14 77.1(3)
C1 N1 C13 C14 -107.7(2)
N1 C13 C14 C15 73.6(3)
C13 C14 C15 C16 -174.18(18)
C14 C15 C16 C17 -179.00(18)
C15 C16 C17 C18 179.74(19)
C16 C17 C18 C19 179.28(19)
C17 C18 C19 C20 179.77(19)
C18 C19 C20 C21 179.4(2)
C19 C20 C21 C22 177.4(2)
C34 N2 C23 C24 -178.55(19)
C35 N2 C23 C24 1.3(3)
C34 N2 C23 C28 0.8(2)
C35 N2 C23 C28 -179.34(18)
N2 C23 C24 C25 177.55(18)
C28 C23 C24 C25 -1.7(3)
C23 C24 C25 C26 0.3(3)
C24 C25 C26 C27 1.1(3)
C24 C25 C26 C46 -177.36(18)
C25 C26 C27 C28 -1.0(3)
C46 C26 C27 C28 177.45(17)
C26 C27 C28 C23 -0.4(3)
C26 C27 C28 C29 -176.5(2)
N2 C23 C28 C27 -177.57(16)
C24 C23 C28 C27 1.8(3)
N2 C23 C28 C29 -0.5(2)
C24 C23 C28 C29 178.86(17)
C27 C28 C29 C30 -2.1(4)
C23 C28 C29 C30 -178.6(2)
C27 C28 C29 C34 176.5(2)
C23 C28 C29 C34 0.1(2)
C34 C29 C30 C31 -1.0(3)
C28 C29 C30 C31 177.5(2)
C29 C30 C31 C32 -0.2(3)
C29 C30 C31 C48 179.0(2)
C30 C31 C32 C33 0.8(3)
C48 C31 C32 C33 -178.3(2)
C31 C32 C33 C34 -0.3(3)
C23 N2 C34 C33 176.8(2)
C35 N2 C34 C33 -3.1(3)
C23 N2 C34 C29 -0.7(2)
C35 N2 C34 C29 179.40(18)
C32 C33 C34 N2 -178.1(2)
C32 C33 C34 C29 -0.8(3)
C30 C29 C34 N2 179.27(18)
C28 C29 C34 N2 0.4(2)
C30 C29 C34 C33 1.5(3)
C28 C29 C34 C33 -177.36(19)
C34 N2 C35 C36 -99.7(2)
C23 N2 C35 C36 80.4(3)
N2 C35 C36 C37 58.9(3)
C35 C36 C37 C38 179.66(17)
C36 C37 C38 C39 176.30(18)
C37 C38 C39 C40 -178.49(18)
C38 C39 C40 C41 174.71(19)
C39 C40 C41 C42 -179.53(19)
C40 C41 C42 C43 177.0(2)
C41 C42 C43 C44 178.1(2)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.108 0.500 449 104 ' '
2 0.250 0.048 1.000 449 104 ' '
3 0.750 0.040 0.500 449 104 ' '
4 0.750 -0.098 1.000 449 104 ' '
5 0.500 0.166 0.250 10 1 ' '
6 -0.000 0.333 0.750 10 1 ' '
7 -0.000 0.666 0.250 10 1 ' '
8 0.500 0.833 0.750 10 1 ' '
