#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:26:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178812 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/66/4106697.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_4106697
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         'C80 H76 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H80 Cl4 N4'
_chemical_formula_weight         1263.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.419(3)
_cell_angle_beta                 77.031(3)
_cell_angle_gamma                73.791(4)
_cell_formula_units_Z            1
_cell_length_a                   9.0398(9)
_cell_length_b                   14.0715(13)
_cell_length_c                   14.9754(14)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.37
_cell_volume                     1685.1(3)
_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)'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33246
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_correction_T_min  0.8233
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       rod
_exptl_crystal_F_000             668
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 -1 0) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0531
_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)+(0.0697P)²+1.5088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                5732
_reflns_number_total             7441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204795q_si_001_5.cif
_cod_data_source_block           4DCM
_cod_database_code               4106697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N -0.61319(19) 0.67590(13) 0.41386(11) 0.0186(3) Uani 1 1 d .
N2 N 0.66609(18) 0.86797(12) 0.01091(11) 0.0176(3) Uani 1 1 d .
C1 C -0.4676(2) 0.68055(15) 0.36066(13) 0.0179(4) Uani 1 1 d .
C2 C -0.3948(2) 0.63904(16) 0.28613(14) 0.0202(4) Uani 1 1 d .
H2A H -0.4449 0.6014 0.2653 0.024 Uiso 1 1 calc R
C3 C -0.2476(2) 0.65466(16) 0.24392(14) 0.0209(4) Uani 1 1 d .
H3A H -0.1953 0.6263 0.1938 0.025 Uiso 1 1 calc R
C4 C -0.1722(2) 0.71178(15) 0.27331(13) 0.0193(4) Uani 1 1 d .
C5 C -0.2453(2) 0.75173(15) 0.34866(14) 0.0188(4) Uani 1 1 d .
H5A H -0.1949 0.7894 0.3693 0.023 Uiso 1 1 calc R
C6 C -0.3933(2) 0.73557(14) 0.39311(13) 0.0173(4) Uani 1 1 d .
C7 C -0.5003(2) 0.76352(15) 0.47197(14) 0.0179(4) Uani 1 1 d .
C8 C -0.4953(2) 0.81765(15) 0.53249(14) 0.0207(4) Uani 1 1 d .
H8A H -0.4073 0.8455 0.5252 0.025 Uiso 1 1 calc R
C9 C -0.6215(2) 0.83033(16) 0.60394(14) 0.0215(4) Uani 1 1 d .
C10 C -0.7522(2) 0.78877(16) 0.61335(15) 0.0231(4) Uani 1 1 d .
H10A H -0.8371 0.7977 0.6623 0.028 Uiso 1 1 calc R
C11 C -0.7601(2) 0.73588(16) 0.55383(14) 0.0221(4) Uani 1 1 d .
H11A H -0.8486 0.7085 0.5610 0.026 Uiso 1 1 calc R
C12 C -0.6333(2) 0.72404(15) 0.48255(13) 0.0182(4) Uani 1 1 d .
C13 C 0.6784(2) 0.91899(14) 0.07118(13) 0.0173(4) Uani 1 1 d .
C14 C 0.8000(2) 0.96184(15) 0.07126(14) 0.0205(4) Uani 1 1 d .
H14A H 0.8917 0.9583 0.0257 0.025 Uiso 1 1 calc R
C15 C 0.7826(2) 1.00963(16) 0.13991(15) 0.0221(4) Uani 1 1 d .
H15A H 0.8645 1.0388 0.1416 0.027 Uiso 1 1 calc R
C16 C 0.6466(2) 1.01635(15) 0.20759(14) 0.0207(4) Uani 1 1 d .
C17 C 0.5267(2) 0.97218(15) 0.20731(14) 0.0190(4) Uani 1 1 d .
H17A H 0.4350 0.9761 0.2527 0.023 Uiso 1 1 calc R
C18 C 0.5427(2) 0.92230(14) 0.13994(13) 0.0170(4) Uani 1 1 d .
C19 C 0.4458(2) 0.86767(14) 0.12101(13) 0.0168(4) Uani 1 1 d .
C20 C 0.3041(2) 0.84165(15) 0.16571(13) 0.0179(4) Uani 1 1 d .
H20A H 0.2488 0.8639 0.2190 0.021 Uiso 1 1 calc R
C21 C 0.2431(2) 0.78221(15) 0.13150(14) 0.0191(4) Uani 1 1 d .
C22 C 0.3254(2) 0.75188(16) 0.05066(14) 0.0209(4) Uani 1 1 d .
H22A H 0.2825 0.7127 0.0271 0.025 Uiso 1 1 calc R
C23 C 0.4665(2) 0.77754(15) 0.00493(14) 0.0199(4) Uani 1 1 d .
H23A H 0.5204 0.7569 -0.0495 0.024 Uiso 1 1 calc R
C24 C 0.5271(2) 0.83462(14) 0.04101(13) 0.0173(4) Uani 1 1 d .
C25 C -0.0226(2) 0.73139(15) 0.22346(14) 0.0203(4) Uani 1 1 d .
C26 C 0.0987(2) 0.75275(15) 0.17961(14) 0.0203(4) Uani 1 1 d .
C27 C -0.6239(2) 0.88549(16) 0.66815(15) 0.0237(4) Uani 1 1 d .
C28 C -0.6333(2) 0.93065(16) 0.72396(15) 0.0234(4) Uani 1 1 d .
C29 C -0.7287(2) 0.63326(15) 0.39564(14) 0.0194(4) Uani 1 1 d .
H29A H -0.7125 0.6412 0.3259 0.023 Uiso 1 1 calc R
H29B H -0.8335 0.6749 0.4104 0.023 Uiso 1 1 calc R
C30 C -0.7239(2) 0.51836(16) 0.45457(14) 0.0221(4) Uani 1 1 d .
H30A H -0.7640 0.5118 0.5233 0.027 Uiso 1 1 calc R
H30B H -0.6149 0.4783 0.4514 0.027 Uiso 1 1 calc R
C31 C -0.8214(2) 0.47205(16) 0.41660(15) 0.0237(4) Uani 1 1 d .
H31A H -0.8403 0.4054 0.4662 0.028 Uiso 1 1 calc R
H31B H -0.9235 0.5209 0.4063 0.028 Uiso 1 1 calc R
C32 C -0.7439(3) 0.45153(17) 0.32195(15) 0.0252(4) Uani 1 1 d .
H32A H -0.7268 0.5185 0.2722 0.030 Uiso 1 1 calc R
H32B H -0.6408 0.4040 0.3320 0.030 Uiso 1 1 calc R
C33 C -0.8372(3) 0.4037(2) 0.2841(2) 0.0421(6) Uani 1 1 d .
H33A H -0.9368 0.4537 0.2684 0.051 Uiso 1 1 calc R
H33B H -0.8617 0.3395 0.3355 0.051 Uiso 1 1 calc R
C34 C -0.7506(4) 0.3759(3) 0.1938(2) 0.0553(8) Uani 1 1 d .
H34A H -0.8181 0.3498 0.1695 0.083 Uiso 1 1 calc R
H34B H -0.6565 0.3216 0.2103 0.083 Uiso 1 1 calc R
H34C H -0.7218 0.4384 0.1436 0.083 Uiso 1 1 calc R
C35 C 0.7849(2) 0.84703(15) -0.06706(14) 0.0196(4) Uani 1 1 d .
H35A H 0.8415 0.9046 -0.0957 0.023 Uiso 1 1 calc R
H35B H 0.7342 0.8453 -0.1184 0.023 Uiso 1 1 calc R
C36 C 0.9006(2) 0.74360(15) -0.03209(14) 0.0207(4) Uani 1 1 d .
H36A H 0.8461 0.6855 -0.0121 0.025 Uiso 1 1 calc R
H36B H 0.9392 0.7414 0.0256 0.025 Uiso 1 1 calc R
C37 C 1.0391(2) 0.72653(16) -0.10847(14) 0.0218(4) Uani 1 1 d .
H37A H 1.0010 0.7385 -0.1696 0.026 Uiso 1 1 calc R
H37B H 1.1033 0.7780 -0.1215 0.026 Uiso 1 1 calc R
C38 C 1.1393(2) 0.61621(16) -0.07598(15) 0.0226(4) Uani 1 1 d .
H38A H 1.0791 0.5659 -0.0729 0.027 Uiso 1 1 calc R
H38B H 1.1617 0.6005 -0.0097 0.027 Uiso 1 1 calc R
C39 C 1.2929(3) 0.59915(18) -0.14155(17) 0.0317(5) Uani 1 1 d .
H39A H 1.2713 0.6113 -0.2073 0.038 Uiso 1 1 calc R
H39B H 1.3523 0.6508 -0.1468 0.038 Uiso 1 1 calc R
C40 C 1.3908(3) 0.48975(17) -0.10390(16) 0.0291(5) Uani 1 1 d .
H40A H 1.4879 0.4823 -0.1482 0.044 Uiso 1 1 calc R
H40B H 1.3333 0.4383 -0.0997 0.044 Uiso 1 1 calc R
H40C H 1.4146 0.4779 -0.0394 0.044 Uiso 1 1 calc R
C1S C 0.1713(4) -0.0074(2) 0.4085(2) 0.0531(8) Uani 1 1 d .
H1SA_1 H 0.1350 -0.0204 0.4786 0.064 Uiso 1 1 calc R
H1SB_1 H 0.2741 -0.0548 0.4016 0.064 Uiso 1 1 calc R
Cl1S Cl 0.19068(9) 0.12277(6) 0.35317(6) 0.0551(2) Uani 1 1 d .
Cl2S Cl 0.03902(10) -0.03577(6) 0.35687(6) 0.0586(2) 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'
Cl Cl 0.1484 0.1585 '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
0.00 -2.00 -1.00 0.1140
0.00 2.00 1.00 0.1090
0.00 0.00 1.00 0.1030
0.00 0.00 -1.00 0.0850
2.00 2.00 -1.00 0.3130
1.00 5.00 1.00 0.1620
-1.00 5.00 1.00 0.1590
-4.00 1.00 -3.00 0.3020
1.00 0.00 4.00 0.1870
0.00 2.00 -1.00 0.1210
-1.00 -1.00 0.00 0.3700
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_3
C12 N1 C1 108.53(15) .
C12 N1 C29 126.19(16) .
C1 N1 C29 125.18(16) .
C13 N2 C24 108.77(15) .
C13 N2 C35 125.17(16) .
C24 N2 C35 125.94(16) .
N1 C1 C2 128.84(17) .
N1 C1 C6 109.50(16) .
C2 C1 C6 121.66(18) .
C3 C2 C1 117.67(18) .
C3 C2 H2A 121.2 .
C1 C2 H2A 121.2 .
C2 C3 C4 121.78(18) .
C2 C3 H3A 119.1 .
C4 C3 H3A 119.1 .
C5 C4 C3 120.03(18) .
C5 C4 C25 120.07(18) .
C3 C4 C25 119.87(18) .
C6 C5 C4 119.03(18) .
C6 C5 H5A 120.5 .
C4 C5 H5A 120.5 .
C5 C6 C1 119.79(17) .
C5 C6 C7 134.01(18) .
C1 C6 C7 106.20(16) .
C8 C7 C12 119.75(17) .
C8 C7 C6 133.86(18) .
C12 C7 C6 106.39(16) .
C7 C8 C9 119.17(18) .
C7 C8 H8A 120.4 .
C9 C8 H8A 120.4 .
C8 C9 C10 119.66(18) .
C8 C9 C27 121.89(19) .
C10 C9 C27 118.44(18) .
C11 C10 C9 122.12(19) .
C11 C10 H10A 118.9 .
C9 C10 H10A 118.9 .
C10 C11 C12 117.60(19) .
C10 C11 H11A 121.2 .
C12 C11 H11A 121.2 .
N1 C12 C11 128.95(18) .
N1 C12 C7 109.36(16) .
C11 C12 C7 121.69(18) .
N2 C13 C14 129.24(17) .
N2 C13 C18 109.31(16) .
C14 C13 C18 121.45(17) .
C15 C14 C13 117.68(18) .
C15 C14 H14A 121.2 .
C13 C14 H14A 121.2 .
C14 C15 C16 121.91(18) .
C14 C15 H15A 119.0 .
C16 C15 H15A 119.0 .
C17 C16 C15 119.76(18) .
C17 C16 C28 120.75(18) 2_576
C15 C16 C28 119.49(18) 2_576
C18 C17 C16 119.35(18) .
C18 C17 H17A 120.3 .
C16 C17 H17A 120.3 .
C17 C18 C13 119.82(18) .
C17 C18 C19 133.75(18) .
C13 C18 C19 106.43(16) .
C20 C19 C24 119.90(17) .
C20 C19 C18 133.47(17) .
C24 C19 C18 106.58(16) .
C19 C20 C21 119.36(17) .
C19 C20 H20A 120.3 .
C21 C20 H20A 120.3 .
C20 C21 C22 119.50(18) .
C20 C21 C26 119.30(17) .
C22 C21 C26 121.20(18) .
C23 C22 C21 121.92(18) .
C23 C22 H22A 119.0 .
C21 C22 H22A 119.0 .
C22 C23 C24 117.91(18) .
C22 C23 H23A 121.0 .
C24 C23 H23A 121.0 .
N2 C24 C23 129.72(17) .
N2 C24 C19 108.88(16) .
C23 C24 C19 121.40(18) .
C26 C25 C4 176.8(2) .
C25 C26 C21 176.1(2) .
C28 C27 C9 176.6(2) .
C27 C28 C16 178.9(2) 2_576
N1 C29 C30 114.08(16) .
N1 C29 H29A 108.7 .
C30 C29 H29A 108.7 .
N1 C29 H29B 108.7 .
C30 C29 H29B 108.7 .
H29A C29 H29B 107.6 .
C29 C30 C31 111.37(16) .
C29 C30 H30A 109.4 .
C31 C30 H30A 109.4 .
C29 C30 H30B 109.4 .
C31 C30 H30B 109.4 .
H30A C30 H30B 108.0 .
C32 C31 C30 112.97(17) .
C32 C31 H31A 109.0 .
C30 C31 H31A 109.0 .
C32 C31 H31B 109.0 .
C30 C31 H31B 109.0 .
H31A C31 H31B 107.8 .
C33 C32 C31 113.82(19) .
C33 C32 H32A 108.8 .
C31 C32 H32A 108.8 .
C33 C32 H32B 108.8 .
C31 C32 H32B 108.8 .
H32A C32 H32B 107.7 .
C32 C33 C34 112.5(2) .
C32 C33 H33A 109.1 .
C34 C33 H33A 109.1 .
C32 C33 H33B 109.1 .
C34 C33 H33B 109.1 .
H33A C33 H33B 107.8 .
C33 C34 H34A 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C33 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
N2 C35 C36 112.23(15) .
N2 C35 H35A 109.2 .
C36 C35 H35A 109.2 .
N2 C35 H35B 109.2 .
C36 C35 H35B 109.2 .
H35A C35 H35B 107.9 .
C35 C36 C37 113.50(16) .
C35 C36 H36A 108.9 .
C37 C36 H36A 108.9 .
C35 C36 H36B 108.9 .
C37 C36 H36B 108.9 .
H36A C36 H36B 107.7 .
C38 C37 C36 111.75(16) .
C38 C37 H37A 109.3 .
C36 C37 H37A 109.3 .
C38 C37 H37B 109.3 .
C36 C37 H37B 109.3 .
H37A C37 H37B 107.9 .
C37 C38 C39 114.38(17) .
C37 C38 H38A 108.7 .
C39 C38 H38A 108.7 .
C37 C38 H38B 108.7 .
C39 C38 H38B 108.7 .
H38A C38 H38B 107.6 .
C40 C39 C38 112.28(18) .
C40 C39 H39A 109.1 .
C38 C39 H39A 109.1 .
C40 C39 H39B 109.1 .
C38 C39 H39B 109.1 .
H39A C39 H39B 107.9 .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
Cl1S C1S Cl2S 111.64(16) .
Cl1S C1S H1SA_1 109.3 .
Cl2S C1S H1SA_1 109.3 .
Cl1S C1S H1SB_1 109.3 .
Cl2S C1S H1SB_1 109.3 .
H1SA_1 C1S H1SB_1 108.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C12 1.382(2) .
N1 C1 1.382(2) .
N1 C29 1.457(2) .
N2 C13 1.382(2) .
N2 C24 1.386(2) .
N2 C35 1.455(2) .
C1 C2 1.398(3) .
C1 C6 1.414(3) .
C2 C3 1.379(3) .
C2 H2A 0.9500 .
C3 C4 1.416(3) .
C3 H3A 0.9500 .
C4 C5 1.396(3) .
C4 C25 1.438(3) .
C5 C6 1.394(3) .
C5 H5A 0.9500 .
C6 C7 1.450(3) .
C7 C8 1.396(3) .
C7 C12 1.415(3) .
C8 C9 1.399(3) .
C8 H8A 0.9500 .
C9 C10 1.417(3) .
C9 C27 1.435(3) .
C10 C11 1.378(3) .
C10 H10A 0.9500 .
C11 C12 1.399(3) .
C11 H11A 0.9500 .
C13 C14 1.394(3) .
C13 C18 1.416(3) .
C14 C15 1.382(3) .
C14 H14A 0.9500 .
C15 C16 1.412(3) .
C15 H15A 0.9500 .
C16 C17 1.393(3) .
C16 C28 1.442(3) 2_576
C17 C18 1.389(3) .
C17 H17A 0.9500 .
C18 C19 1.445(3) .
C19 C20 1.385(3) .
C19 C24 1.420(3) .
C20 C21 1.402(3) .
C20 H20A 0.9500 .
C21 C22 1.414(3) .
C21 C26 1.434(3) .
C22 C23 1.381(3) .
C22 H22A 0.9500 .
C23 C24 1.391(3) .
C23 H23A 0.9500 .
C25 C26 1.200(3) .
C27 C28 1.199(3) .
C28 C16 1.442(3) 2_576
C29 C30 1.524(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.530(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.525(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.517(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.529(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.524(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.525(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.524(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.525(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.515(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C1S Cl1S 1.752(3) .
C1S Cl2S 1.760(3) .
C1S H1SA_1 0.9900 .
C1S H1SB_1 0.9900 .
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_4
C12 N1 C1 C2 177.49(19) . .
C29 N1 C1 C2 -6.2(3) . .
C12 N1 C1 C6 -1.9(2) . .
C29 N1 C1 C6 174.48(17) . .
N1 C1 C2 C3 179.89(19) . .
C6 C1 C2 C3 -0.8(3) . .
C1 C2 C3 C4 -0.9(3) . .
C2 C3 C4 C5 1.7(3) . .
C2 C3 C4 C25 -176.35(18) . .
C3 C4 C5 C6 -0.8(3) . .
C25 C4 C5 C6 177.24(17) . .
C4 C5 C6 C1 -0.8(3) . .
C4 C5 C6 C7 179.02(19) . .
N1 C1 C6 C5 -178.90(16) . .
C2 C1 C6 C5 1.7(3) . .
N1 C1 C6 C7 1.2(2) . .
C2 C1 C6 C7 -178.20(17) . .
C5 C6 C7 C8 0.4(4) . .
C1 C6 C7 C8 -179.7(2) . .
C5 C6 C7 C12 -180.0(2) . .
C1 C6 C7 C12 -0.1(2) . .
C12 C7 C8 C9 1.1(3) . .
C6 C7 C8 C9 -179.4(2) . .
C7 C8 C9 C10 -0.4(3) . .
C7 C8 C9 C27 -179.75(18) . .
C8 C9 C10 C11 -0.2(3) . .
C27 C9 C10 C11 179.20(19) . .
C9 C10 C11 C12 0.0(3) . .
C1 N1 C12 C11 -178.28(19) . .
C29 N1 C12 C11 5.4(3) . .
C1 N1 C12 C7 1.8(2) . .
C29 N1 C12 C7 -174.52(17) . .
C10 C11 C12 N1 -179.22(19) . .
C10 C11 C12 C7 0.7(3) . .
C8 C7 C12 N1 178.65(17) . .
C6 C7 C12 N1 -1.0(2) . .
C8 C7 C12 C11 -1.3(3) . .
C6 C7 C12 C11 179.05(17) . .
C24 N2 C13 C14 177.18(19) . .
C35 N2 C13 C14 0.9(3) . .
C24 N2 C13 C18 -2.0(2) . .
C35 N2 C13 C18 -178.28(16) . .
N2 C13 C14 C15 179.72(19) . .
C18 C13 C14 C15 -1.2(3) . .
C13 C14 C15 C16 -0.5(3) . .
C14 C15 C16 C17 1.3(3) . .
C14 C15 C16 C28 -178.50(19) . 2_576
C15 C16 C17 C18 -0.2(3) . .
C28 C16 C17 C18 179.52(18) 2_576 .
C16 C17 C18 C13 -1.4(3) . .
C16 C17 C18 C19 178.47(19) . .
N2 C13 C18 C17 -178.54(16) . .
C14 C13 C18 C17 2.2(3) . .
N2 C13 C18 C19 1.5(2) . .
C14 C13 C18 C19 -177.74(17) . .
C17 C18 C19 C20 -3.0(4) . .
C13 C18 C19 C20 176.9(2) . .
C17 C18 C19 C24 179.6(2) . .
C13 C18 C19 C24 -0.5(2) . .
C24 C19 C20 C21 0.4(3) . .
C18 C19 C20 C21 -176.76(19) . .
C19 C20 C21 C22 -1.4(3) . .
C19 C20 C21 C26 178.20(17) . .
C20 C21 C22 C23 1.2(3) . .
C26 C21 C22 C23 -178.47(18) . .
C21 C22 C23 C24 0.2(3) . .
C13 N2 C24 C23 -177.85(19) . .
C35 N2 C24 C23 -1.6(3) . .
C13 N2 C24 C19 1.7(2) . .
C35 N2 C24 C19 177.93(16) . .
C22 C23 C24 N2 178.19(18) . .
C22 C23 C24 C19 -1.3(3) . .
C20 C19 C24 N2 -178.55(16) . .
C18 C19 C24 N2 -0.7(2) . .
C20 C19 C24 C23 1.0(3) . .
C18 C19 C24 C23 178.86(17) . .
C12 N1 C29 C30 -90.6(2) . .
C1 N1 C29 C30 93.7(2) . .
N1 C29 C30 C31 -167.41(16) . .
C29 C30 C31 C32 74.6(2) . .
C30 C31 C32 C33 178.9(2) . .
C31 C32 C33 C34 -175.4(2) . .
C13 N2 C35 C36 88.3(2) . .
C24 N2 C35 C36 -87.3(2) . .
N2 C35 C36 C37 -171.88(16) . .
C35 C36 C37 C38 -171.74(17) . .
C36 C37 C38 C39 -170.88(19) . .
C37 C38 C39 C40 177.67(19) . .
