#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:19:54 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180178 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/74/7107467.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_7107467
loop_
_publ_author_name
'Shaoguang Li'
'Wei Meiying'
'Xiaojuan Huang'
'Xiao-Juan Yang'
'Biao Wu'
_publ_section_title
;
 Ion-pair induced self-assembly of molecular barrels with encapsulated
 tetraalkylammonium cations based on a bis-trisurea stave
;
_journal_name_full               Chem.Commun.
_journal_page_first              3097
_journal_paper_doi               10.1039/c2cc17699h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C76 H122 Cl4 N18 O11'
_chemical_formula_weight         1605.72
_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                99.111(4)
_cell_angle_beta                 103.442(5)
_cell_angle_gamma                105.631(4)
_cell_formula_units_Z            2
_cell_length_a                   16.207(4)
_cell_length_b                   18.232(4)
_cell_length_c                   19.617(5)
_cell_measurement_reflns_used    3849
_cell_measurement_temperature    150(2)
_cell_volume                     5276(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36009
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.9520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         18716
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2272
_reflns_number_gt                8451
_reflns_number_total             18716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17699h.txt
_cod_data_source_block           (TEA)4LCl4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107467
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
Cl1 Cl 0.65532(8) 0.51465(7) 0.71677(7) 0.0693(4) Uani 1 1 d .
Cl2 Cl 0.35010(9) 0.31514(8) 0.61506(6) 0.0727(4) Uani 1 1 d .
Cl3 Cl 0.02993(8) 0.15632(7) 0.59489(6) 0.0632(3) Uani 1 1 d .
Cl4 Cl 0.80643(7) 0.01531(7) 0.71851(6) 0.0595(3) Uani 1 1 d .
O1 O 1.1619(2) 0.7631(2) 0.8645(2) 0.0955(13) Uani 1 1 d .
O2 O 1.2135(2) 0.70229(19) 0.93964(17) 0.0644(9) Uani 1 1 d .
O3 O 0.81663(19) 0.43143(17) 0.92541(15) 0.0557(8) Uani 1 1 d .
O4 O 0.5222(2) 0.46989(17) 0.86243(17) 0.0637(9) Uani 1 1 d .
O5 O 0.5927(2) 0.75272(19) 0.83010(19) 0.0779(10) Uani 1 1 d .
O6 O 0.9388(2) 0.7959(2) 0.74615(19) 0.0838(11) Uani 1 1 d .
O7 O 1.0665(2) 1.13397(17) 0.84689(15) 0.0567(8) Uani 1 1 d .
O8 O 0.8618(2) 1.21537(18) 0.94398(17) 0.0632(8) Uani 1 1 d .
O9 O 0.5558(2) 0.9651(2) 1.0639(2) 0.0718(10) Uani 1 1 d .
O10 O 0.5037(2) 0.8691(2) 0.9702(2) 0.0804(11) Uani 1 1 d .
O11 O 0.2284(3) 0.2444(2) 0.7160(2) 0.1000(12) Uani 1 1 d .
H11B H 0.2562 0.2784 0.6972 0.080 Uiso 1 1 d R
H11C H 0.1805 0.2156 0.6839 0.080 Uiso 1 1 d R
N1 N 1.1508(3) 0.7127(2) 0.8990(2) 0.0589(10) Uani 1 1 d .
N2 N 0.8007(2) 0.5203(2) 0.85705(19) 0.0515(9) Uani 1 1 d .
H2 H 0.7599 0.5352 0.8300 0.062 Uiso 1 1 calc R
N3 N 0.6811(2) 0.4173(2) 0.84648(17) 0.0477(9) Uani 1 1 d .
H3 H 0.6556 0.4398 0.8149 0.057 Uiso 1 1 calc R
N4 N 0.5006(2) 0.36910(19) 0.76884(17) 0.0456(8) Uani 1 1 d .
H4 H 0.4890 0.3549 0.7217 0.055 Uiso 1 1 calc R
N5 N 0.4348(2) 0.4645(2) 0.75247(19) 0.0509(9) Uani 1 1 d .
H5 H 0.4216 0.4464 0.7056 0.061 Uiso 1 1 calc R
N6 N 0.5405(2) 0.6199(2) 0.78942(18) 0.0489(9) Uani 1 1 d .
H6 H 0.5549 0.5796 0.7709 0.059 Uiso 1 1 calc R
N7 N 0.6784(2) 0.6898(2) 0.78764(19) 0.0562(10) Uani 1 1 d .
H7 H 0.6835 0.6439 0.7715 0.067 Uiso 1 1 calc R
N8 N 0.8295(3) 0.8505(2) 0.7344(2) 0.0800(14) Uani 1 1 d .
H8 H 0.8151 0.8935 0.7321 0.096 Uiso 1 1 calc R
N9 N 0.9718(2) 0.9265(2) 0.75045(19) 0.0569(10) Uani 1 1 d .
H9 H 0.9468 0.9632 0.7447 0.068 Uiso 1 1 calc R
N10 N 1.0534(2) 1.07275(18) 0.73336(17) 0.0397(8) Uani 1 1 d .
H10 H 1.0257 1.0649 0.6873 0.048 Uiso 1 1 calc R
N11 N 1.0091(2) 1.18203(19) 0.75311(17) 0.0434(8) Uani 1 1 d .
H11 H 0.9823 1.1702 0.7065 0.052 Uiso 1 1 calc R
N12 N 0.8959(2) 1.18436(19) 0.83914(17) 0.0442(8) Uani 1 1 d .
H12 H 0.8843 1.1452 0.8020 0.053 Uiso 1 1 calc R
N13 N 0.7915(2) 1.09339(19) 0.86858(16) 0.0429(8) Uani 1 1 d .
H13 H 0.7897 1.0644 0.8276 0.051 Uiso 1 1 calc R
N14 N 0.5550(3) 0.9345(3) 1.0034(3) 0.0613(11) Uani 1 1 d .
N15 N 0.3177(2) 0.3338(2) 0.97757(17) 0.0519(9) Uani 1 1 d .
N16 N 0.7551(3) 0.9362(3) 0.47263(18) 0.0680(12) Uani 1 1 d .
N17 N 0.2842(3) 0.7477(3) 0.3336(2) 0.0798(14) Uani 1 1 d .
N18 N 1.0000 1.0000 1.0000 0.0637(17) Uani 1 2 d S
N19 N 0.5456(10) 0.4766(7) 0.4874(7) 0.167(8) Uani 0.50 1 d P
C1 C 1.0597(3) 0.6639(2) 0.8898(2) 0.0489(11) Uani 1 1 d .
C2 C 0.9898(3) 0.6701(3) 0.8385(3) 0.0624(13) Uani 1 1 d .
H2A H 0.9999 0.7073 0.8100 0.075 Uiso 1 1 calc R
C3 C 0.9062(3) 0.6221(3) 0.8292(3) 0.0631(13) Uani 1 1 d .
H3A H 0.8577 0.6255 0.7932 0.076 Uiso 1 1 calc R
C4 C 0.8890(3) 0.5672(2) 0.8714(2) 0.0433(10) Uani 1 1 d .
C5 C 0.9599(3) 0.5654(2) 0.9249(2) 0.0467(10) Uani 1 1 d .
H5A H 0.9498 0.5309 0.9559 0.056 Uiso 1 1 calc R
C6 C 1.0453(3) 0.6132(2) 0.9337(2) 0.0475(10) Uani 1 1 d .
H6A H 1.0942 0.6111 0.9702 0.057 Uiso 1 1 calc R
C7 C 0.7696(3) 0.4537(2) 0.8798(2) 0.0435(10) Uani 1 1 d .
C8 C 0.6236(3) 0.3468(2) 0.8560(2) 0.0435(10) Uani 1 1 d .
C9 C 0.6530(3) 0.3036(3) 0.9019(2) 0.0524(11) Uani 1 1 d .
H9A H 0.7130 0.3215 0.9320 0.063 Uiso 1 1 calc R
C10 C 0.5943(4) 0.2339(3) 0.9037(3) 0.0643(13) Uani 1 1 d .
H10A H 0.6143 0.2041 0.9357 0.077 Uiso 1 1 calc R
C11 C 0.5071(3) 0.2066(3) 0.8598(2) 0.0583(12) Uani 1 1 d .
H11A H 0.4680 0.1575 0.8603 0.070 Uiso 1 1 calc R
C12 C 0.4774(3) 0.2510(2) 0.8154(2) 0.0501(11) Uani 1 1 d .
H12A H 0.4173 0.2328 0.7854 0.060 Uiso 1 1 calc R
C13 C 0.5339(3) 0.3213(2) 0.8143(2) 0.0450(10) Uani 1 1 d .
C14 C 0.4875(3) 0.4357(3) 0.7995(2) 0.0473(10) Uani 1 1 d .
C15 C 0.4019(3) 0.5237(3) 0.7801(3) 0.0555(12) Uani 1 1 d .
C16 C 0.3171(4) 0.5051(3) 0.7880(3) 0.0880(18) Uani 1 1 d .
H16 H 0.2793 0.4521 0.7724 0.106 Uiso 1 1 calc R
C17 C 0.2857(4) 0.5620(4) 0.8183(4) 0.117(3) Uani 1 1 d .
H17 H 0.2269 0.5484 0.8233 0.141 Uiso 1 1 calc R
C18 C 0.3418(5) 0.6393(4) 0.8413(5) 0.127(3) Uani 1 1 d .
H18 H 0.3210 0.6785 0.8628 0.152 Uiso 1 1 calc R
C19 C 0.4248(4) 0.6599(3) 0.8337(3) 0.0808(17) Uani 1 1 d .
H19 H 0.4621 0.7131 0.8503 0.097 Uiso 1 1 calc R
C20 C 0.4562(3) 0.6031(3) 0.8013(3) 0.0567(12) Uani 1 1 d .
C21 C 0.6038(3) 0.6928(3) 0.8034(2) 0.0526(11) Uani 1 1 d .
C22 C 0.7514(3) 0.7599(3) 0.7962(3) 0.0623(13) Uani 1 1 d .
H22A H 0.8081 0.7533 0.8223 0.075 Uiso 1 1 calc R
H22B H 0.7426 0.8047 0.8260 0.075 Uiso 1 1 calc R
C23 C 0.7592(3) 0.7780(3) 0.7269(3) 0.0796(16) Uani 1 1 d .
H23A H 0.7710 0.7342 0.6982 0.096 Uiso 1 1 calc R
H23B H 0.7013 0.7815 0.6997 0.096 Uiso 1 1 calc R
C24 C 0.9136(3) 0.8544(3) 0.7443(3) 0.0655(14) Uani 1 1 d .
C25 C 1.0652(3) 0.9516(3) 0.7645(2) 0.0495(11) Uani 1 1 d .
C26 C 1.1172(3) 0.9063(3) 0.7884(2) 0.0626(13) Uani 1 1 d .
H26 H 1.0897 0.8552 0.7934 0.075 Uiso 1 1 calc R
C27 C 1.2081(3) 0.9357(3) 0.8046(3) 0.0659(13) Uani 1 1 d .
H27 H 1.2436 0.9053 0.8226 0.079 Uiso 1 1 calc R
C28 C 1.2497(3) 1.0087(3) 0.7955(2) 0.0616(13) Uani 1 1 d .
H28 H 1.3129 1.0276 0.8053 0.074 Uiso 1 1 calc R
C29 C 1.1979(3) 1.0540(3) 0.7720(2) 0.0513(11) Uani 1 1 d .
H29 H 1.2255 1.1049 0.7666 0.062 Uiso 1 1 calc R
C30 C 1.1072(3) 1.0253(2) 0.7566(2) 0.0408(9) Uani 1 1 d .
C31 C 1.0454(3) 1.1302(2) 0.7831(2) 0.0410(10) Uani 1 1 d .
C32 C 1.0142(3) 1.2534(2) 0.7961(2) 0.0432(10) Uani 1 1 d .
C33 C 1.0705(3) 1.3226(3) 0.7895(3) 0.0598(12) Uani 1 1 d .
H33 H 1.1057 1.3213 0.7570 0.072 Uiso 1 1 calc R
C34 C 1.0749(4) 1.3939(3) 0.8308(3) 0.0754(15) Uani 1 1 d .
H34 H 1.1140 1.4415 0.8271 0.090 Uiso 1 1 calc R
C35 C 1.0226(3) 1.3953(3) 0.8769(3) 0.0681(14) Uani 1 1 d .
H35 H 1.0270 1.4438 0.9062 0.082 Uiso 1 1 calc R
C36 C 0.9641(3) 1.3267(3) 0.8808(2) 0.0523(11) Uani 1 1 d .
H36 H 0.9270 1.3286 0.9116 0.063 Uiso 1 1 calc R
C37 C 0.9583(3) 1.2556(2) 0.8408(2) 0.0422(10) Uani 1 1 d .
C38 C 0.8513(3) 1.1695(3) 0.8889(2) 0.0448(10) Uani 1 1 d .
C39 C 0.7352(3) 1.0584(2) 0.9048(2) 0.0419(10) Uani 1 1 d .
C40 C 0.7225(3) 1.0951(2) 0.9674(2) 0.0441(10) Uani 1 1 d .
H40 H 0.7539 1.1491 0.9881 0.053 Uiso 1 1 calc R
C41 C 0.6650(3) 1.0538(3) 0.9993(2) 0.0488(11) Uani 1 1 d .
H41 H 0.6577 1.0792 1.0427 0.059 Uiso 1 1 calc R
C42 C 0.6178(3) 0.9759(3) 0.9693(2) 0.0477(11) Uani 1 1 d .
C43 C 0.6278(3) 0.9373(3) 0.9081(3) 0.0568(12) Uani 1 1 d .
H43 H 0.5950 0.8834 0.8877 0.068 Uiso 1 1 calc R
C44 C 0.6874(3) 0.9790(3) 0.8761(2) 0.0543(11) Uani 1 1 d .
H44 H 0.6957 0.9527 0.8336 0.065 Uiso 1 1 calc R
C45 C 0.3034(3) 0.2591(3) 0.9228(2) 0.0557(12) Uani 1 1 d .
H45A H 0.2388 0.2363 0.8967 0.067 Uiso 1 1 calc R
H45B H 0.3356 0.2728 0.8871 0.067 Uiso 1 1 calc R
C46 C 0.3340(3) 0.1981(3) 0.9543(3) 0.0659(13) Uani 1 1 d .
H46A H 0.3996 0.2153 0.9706 0.099 Uiso 1 1 calc R
H46B H 0.3118 0.1486 0.9176 0.099 Uiso 1 1 calc R
H46C H 0.3107 0.1904 0.9954 0.099 Uiso 1 1 calc R
C47 C 0.4129(3) 0.3639(3) 1.0265(2) 0.0594(12) Uani 1 1 d .
H47A H 0.4197 0.4125 1.0611 0.071 Uiso 1 1 calc R
H47B H 0.4216 0.3248 1.0547 0.071 Uiso 1 1 calc R
C48 C 0.4859(3) 0.3811(3) 0.9920(3) 0.0799(16) Uani 1 1 d .
H48A H 0.4841 0.3327 0.9608 0.120 Uiso 1 1 calc R
H48B H 0.5437 0.4029 1.0293 0.120 Uiso 1 1 calc R
H48C H 0.4782 0.4192 0.9629 0.120 Uiso 1 1 calc R
C49 C 0.2986(4) 0.3936(3) 0.9356(3) 0.0690(14) Uani 1 1 d .
H49A H 0.3449 0.4073 0.9104 0.083 Uiso 1 1 calc R
H49B H 0.2402 0.3687 0.8983 0.083 Uiso 1 1 calc R
C50 C 0.2965(4) 0.4677(3) 0.9798(3) 0.0732(14) Uani 1 1 d .
H50A H 0.2442 0.4562 0.9981 0.110 Uiso 1 1 calc R
H50B H 0.2928 0.5055 0.9498 0.110 Uiso 1 1 calc R
H50C H 0.3512 0.4898 1.0205 0.110 Uiso 1 1 calc R
C51 C 0.2580(3) 0.3187(3) 1.0257(2) 0.0516(11) Uani 1 1 d .
H51A H 0.2710 0.2780 1.0503 0.062 Uiso 1 1 calc R
H51B H 0.2735 0.3673 1.0633 0.062 Uiso 1 1 calc R
C52 C 0.1594(3) 0.2930(3) 0.9885(3) 0.0632(13) Uani 1 1 d .
H52A H 0.1451 0.3335 0.9652 0.095 Uiso 1 1 calc R
H52B H 0.1263 0.2847 1.0240 0.095 Uiso 1 1 calc R
H52C H 0.1426 0.2440 0.9521 0.095 Uiso 1 1 calc R
C53 C 0.8051(4) 1.0199(3) 0.4779(3) 0.0880(18) Uani 1 1 d .
H53A H 0.8421 1.0446 0.5283 0.106 Uiso 1 1 calc R
H53B H 0.7616 1.0482 0.4653 0.106 Uiso 1 1 calc R
C54 C 0.8647(5) 1.0286(4) 0.4290(4) 0.139(3) Uani 1 1 d .
H54A H 0.8931 0.9875 0.4290 0.209 Uiso 1 1 calc R
H54B H 0.9109 1.0801 0.4464 0.209 Uiso 1 1 calc R
H54C H 0.8287 1.0238 0.3799 0.209 Uiso 1 1 calc R
C55 C 0.8187(4) 0.8911(4) 0.4920(3) 0.0903(19) Uani 1 1 d .
H55A H 0.8526 0.8896 0.4561 0.108 Uiso 1 1 calc R
H55B H 0.7838 0.8365 0.4891 0.108 Uiso 1 1 calc R
C56 C 0.8851(4) 0.9260(4) 0.5675(3) 0.109(2) Uani 1 1 d .
H56A H 0.9246 0.9779 0.5691 0.164 Uiso 1 1 calc R
H56B H 0.9210 0.8916 0.5785 0.164 Uiso 1 1 calc R
H56C H 0.8522 0.9308 0.6031 0.164 Uiso 1 1 calc R
C57 C 0.6972(4) 0.8935(3) 0.3971(2) 0.0782(16) Uani 1 1 d .
H57A H 0.6634 0.8398 0.3980 0.094 Uiso 1 1 calc R
H57B H 0.7366 0.8888 0.3660 0.094 Uiso 1 1 calc R
C58 C 0.6304(5) 0.9327(4) 0.3628(3) 0.114(2) Uani 1 1 d .
H58A H 0.5955 0.9433 0.3957 0.171 Uiso 1 1 calc R
H58B H 0.5899 0.8977 0.3171 0.171 Uiso 1 1 calc R
H58C H 0.6631 0.9821 0.3537 0.171 Uiso 1 1 calc R
C59 C 0.6988(4) 0.9366(4) 0.5244(3) 0.0736(16) Uani 1 1 d .
H59A H 0.7376 0.9704 0.5718 0.088 Uiso 1 1 calc R
H59B H 0.6524 0.9605 0.5065 0.088 Uiso 1 1 calc R
C60 C 0.6543(4) 0.8590(4) 0.5347(3) 0.104(2) Uani 1 1 d .
H60A H 0.6176 0.8241 0.4878 0.156 Uiso 1 1 calc R
H60B H 0.6161 0.8644 0.5660 0.156 Uiso 1 1 calc R
H60C H 0.6996 0.8369 0.5571 0.156 Uiso 1 1 calc R
C61 C 0.3604(5) 0.7117(5) 0.3430(5) 0.144(3) Uani 1 1 d .
H61A H 0.3413 0.6635 0.3604 0.173 Uiso 1 1 calc R
H61B H 0.3684 0.6957 0.2950 0.173 Uiso 1 1 calc R
C62 C 0.4463(5) 0.7608(6) 0.3916(4) 0.158(4) Uani 1 1 d .
H62A H 0.4705 0.8051 0.3717 0.237 Uiso 1 1 calc R
H62B H 0.4877 0.7301 0.3974 0.237 Uiso 1 1 calc R
H62C H 0.4392 0.7803 0.4386 0.237 Uiso 1 1 calc R
C63 C 0.3175(5) 0.8285(5) 0.3162(4) 0.121(3) Uani 1 1 d .
H63A H 0.2678 0.8510 0.3105 0.145 Uiso 1 1 calc R
H63B H 0.3663 0.8632 0.3588 0.145 Uiso 1 1 calc R
C64 C 0.3498(6) 0.8321(5) 0.2533(4) 0.145(3) Uani 1 1 d .
H64A H 0.3945 0.8049 0.2549 0.217 Uiso 1 1 calc R
H64B H 0.3771 0.8870 0.2532 0.217 Uiso 1 1 calc R
H64C H 0.2996 0.8068 0.2095 0.217 Uiso 1 1 calc R
C65 C 0.2103(6) 0.6953(6) 0.2681(4) 0.141(3) Uani 1 1 d .
H65A H 0.1633 0.7203 0.2565 0.169 Uiso 1 1 calc R
H65B H 0.2347 0.6895 0.2265 0.169 Uiso 1 1 calc R
C66 C 0.1694(6) 0.6158(5) 0.2794(4) 0.129(3) Uani 1 1 d .
H66A H 0.2138 0.5882 0.2848 0.194 Uiso 1 1 calc R
H66B H 0.1178 0.5859 0.2378 0.194 Uiso 1 1 calc R
H66C H 0.1499 0.6214 0.3231 0.194 Uiso 1 1 calc R
C67 C 0.2541(5) 0.7605(5) 0.3965(4) 0.127(3) Uani 1 1 d .
H67A H 0.3044 0.7997 0.4353 0.153 Uiso 1 1 calc R
H67B H 0.2410 0.7109 0.4125 0.153 Uiso 1 1 calc R
C68 C 0.1752(5) 0.7872(5) 0.3904(5) 0.146(3) Uani 1 1 d .
H68A H 0.1948 0.8445 0.4065 0.220 Uiso 1 1 calc R
H68B H 0.1402 0.7638 0.4205 0.220 Uiso 1 1 calc R
H68C H 0.1382 0.7711 0.3400 0.220 Uiso 1 1 calc R
C69 C 0.8956(5) 0.9629(7) 0.9566(6) 0.078(3) Uani 0.50 1 d P
C70 C 1.0055(5) 0.8640(4) 0.9414(4) 0.113(2) Uani 1 1 d .
C71 C 0.8495(3) 0.9428(4) 1.0241(4) 0.106(2) Uani 1 1 d .
C72 C 1.0244(6) 0.9164(6) 1.0120(7) 0.144(5) Uani 0.75 1 d P
C73 C 0.5497(15) 0.4913(13) 0.4257(12) 0.300(10) Uani 1 1 d D
C74 C 0.635(2) 0.471(2) 0.4083(11) 0.64(3) Uani 1 1 d D
C75 C 0.509(2) 0.3907(17) 0.4907(16) 0.413(15) Uani 1 1 d .
C76 C 0.4125(19) 0.363(2) 0.4252(12) 0.50(2) Uani 1 1 d .
C69A C 0.9613(6) 0.9776(8) 1.0591(6) 0.085(4) Uani 0.50 1 d P
C72A C 0.9739(9) 0.9474(7) 0.9301(7) 0.024(3) Uani 0.25 1 d P
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'
O O 0.0106 0.0060 '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_
_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
O2 N1 O1 121.7(4) . .
O2 N1 C1 120.0(4) . .
O1 N1 C1 118.3(4) . .
C7 N2 C4 128.1(3) . .
C7 N3 C8 128.4(3) . .
C14 N4 C13 119.8(3) . .
C14 N5 C15 119.3(4) . .
C21 N6 C20 127.4(4) . .
C21 N7 C22 121.9(4) . .
C24 N8 C23 122.5(4) . .
C24 N9 C25 130.3(4) . .
C31 N10 C30 119.8(3) . .
C31 N11 C32 120.8(3) . .
C38 N12 C37 126.9(3) . .
C39 N13 C38 127.7(3) . .
O9 N14 O10 122.5(4) . .
O9 N14 C42 119.4(5) . .
O10 N14 C42 118.1(5) . .
C51 N15 C47 106.4(3) . .
C51 N15 C49 111.3(3) . .
C47 N15 C49 110.5(4) . .
C51 N15 C45 111.0(3) . .
C47 N15 C45 110.3(3) . .
C49 N15 C45 107.3(3) . .
C53 N16 C55 110.8(4) . .
C53 N16 C57 112.7(4) . .
C55 N16 C57 105.1(4) . .
C53 N16 C59 107.1(4) . .
C55 N16 C59 110.5(4) . .
C57 N16 C59 110.7(4) . .
C67 N17 C65 112.8(6) . .
C67 N17 C61 114.1(5) . .
C65 N17 C61 106.8(5) . .
C67 N17 C63 106.9(5) . .
C65 N17 C63 107.1(6) . .
C61 N17 C63 108.7(5) . .
C72A N18 C72A 179.999(7) . 2_777
C72A N18 C69A 121.9(7) . .
C72A N18 C69A 58.1(7) 2_777 .
C72A N18 C69A 58.1(7) . 2_777
C72A N18 C69A 121.9(7) 2_777 2_777
C69A N18 C69A 179.997(7) . 2_777
C72A N18 C69 61.1(7) . .
C72A N18 C69 118.9(7) 2_777 .
C69A N18 C69 79.2(5) . .
C69A N18 C69 100.8(5) 2_777 .
C72A N18 C69 118.9(7) . 2_777
C72A N18 C69 61.1(7) 2_777 2_777
C69A N18 C69 100.8(5) . 2_777
C69A N18 C69 79.2(5) 2_777 2_777
C69 N18 C69 179.997(2) . 2_777
C72A N18 C72 107.8(6) . 2_777
C72A N18 C72 72.2(6) 2_777 2_777
C69A N18 C72 104.7(6) . 2_777
C69A N18 C72 75.3(6) 2_777 2_777
C69 N18 C72 80.1(5) . 2_777
C69 N18 C72 99.9(5) 2_777 2_777
C72A N18 C72 72.2(6) . .
C72A N18 C72 107.8(6) 2_777 .
C69A N18 C72 75.2(6) . .
C69A N18 C72 104.7(6) 2_777 .
C69 N18 C72 99.9(5) . .
C69 N18 C72 80.1(5) 2_777 .
C72 N18 C72 179.998(6) 2_777 .
C73 N19 C75 118.1(19) . .
C6 C1 C2 121.1(4) . .
C6 C1 N1 119.0(4) . .
C2 C1 N1 119.9(4) . .
C3 C2 C1 118.7(4) . .
C2 C3 C4 121.9(4) . .
C5 C4 N2 124.7(4) . .
C5 C4 C3 117.9(4) . .
N2 C4 C3 117.3(4) . .
C4 C5 C6 120.3(4) . .
C1 C6 C5 119.9(4) . .
O3 C7 N3 125.3(4) . .
O3 C7 N2 123.5(4) . .
N3 C7 N2 111.2(3) . .
C9 C8 C13 119.7(4) . .
C9 C8 N3 123.3(4) . .
C13 C8 N3 117.0(3) . .
C8 C9 C10 119.2(4) . .
C9 C10 C11 121.1(4) . .
C12 C11 C10 119.5(5) . .
C13 C12 C11 120.2(4) . .
C12 C13 C8 120.2(4) . .
C12 C13 N4 119.7(4) . .
C8 C13 N4 120.2(4) . .
O4 C14 N4 123.8(4) . .
O4 C14 N5 121.6(4) . .
N4 C14 N5 114.5(4) . .
C16 C15 C20 118.7(5) . .
C16 C15 N5 120.8(5) . .
C20 C15 N5 120.5(4) . .
C15 C16 C17 121.4(6) . .
C16 C17 C18 118.8(5) . .
C19 C18 C17 121.5(6) . .
C18 C19 C20 120.1(6) . .
N6 C20 C19 123.6(4) . .
N6 C20 C15 116.9(4) . .
C19 C20 C15 119.4(4) . .
O5 C21 N7 123.9(4) . .
O5 C21 N6 122.6(4) . .
N7 C21 N6 113.4(4) . .
N7 C22 C23 112.9(4) . .
N8 C23 C22 113.8(4) . .
O6 C24 N8 122.5(5) . .
O6 C24 N9 121.8(5) . .
N8 C24 N9 115.7(4) . .
C30 C25 C26 118.9(4) . .
C30 C25 N9 118.7(4) . .
C26 C25 N9 122.4(4) . .
C27 C26 C25 119.5(5) . .
C26 C27 C28 121.5(4) . .
C27 C28 C29 119.0(4) . .
C30 C29 C28 119.8(4) . .
C29 C30 C25 121.3(4) . .
C29 C30 N10 119.9(4) . .
C25 C30 N10 118.8(3) . .
O7 C31 N10 122.9(4) . .
O7 C31 N11 123.4(4) . .
N10 C31 N11 113.7(3) . .
C33 C32 N11 119.0(4) . .
C33 C32 C37 120.2(4) . .
N11 C32 C37 120.7(4) . .
C32 C33 C34 119.5(4) . .
C35 C34 C33 119.9(5) . .
C36 C35 C34 120.2(4) . .
C37 C36 C35 121.2(4) . .
C36 C37 C32 118.9(4) . .
C36 C37 N12 123.5(4) . .
C32 C37 N12 117.5(3) . .
O8 C38 N12 125.0(4) . .
O8 C38 N13 123.5(4) . .
N12 C38 N13 111.5(3) . .
N13 C39 C40 125.6(4) . .
N13 C39 C44 116.5(4) . .
C40 C39 C44 117.9(4) . .
C41 C40 C39 120.4(4) . .
C40 C41 C42 120.5(4) . .
C43 C42 C41 121.3(4) . .
C43 C42 N14 119.5(4) . .
C41 C42 N14 119.1(4) . .
C42 C43 C44 118.2(4) . .
C43 C44 C39 121.7(4) . .
C46 C45 N15 114.7(4) . .
C48 C47 N15 117.4(4) . .
C50 C49 N15 115.3(4) . .
C52 C51 N15 115.5(3) . .
N16 C53 C54 112.9(5) . .
N16 C55 C56 113.4(4) . .
N16 C57 C58 114.9(4) . .
C60 C59 N16 115.1(4) . .
C62 C61 N17 116.7(7) . .
C64 C63 N17 118.4(6) . .
C66 C65 N17 112.3(7) . .
N17 C67 C68 118.1(6) . .
C72A C69 N18 54.2(5) . .
C72A C69 C71 136.3(7) . .
N18 C69 C71 101.5(6) . .
C72A C69 C69A 92.5(6) . .
N18 C69 C69A 48.1(4) . .
C71 C69 C69A 53.5(5) . .
C72 C70 C72A 70.2(6) . .
C69A C71 C69 71.7(5) . .
C70 C72 N18 109.3(7) . .
C70 C72 C72A 62.3(7) . .
N18 C72 C72A 47.2(5) . .
C70 C72 C69A 136.2(7) . .
N18 C72 C69A 47.5(4) . .
C72A C72 C69A 84.1(6) . .
N19 C73 C74 108.1(18) . .
N19 C75 C76 99.8(17) . .
C72A C69A N18 58.8(6) 2_777 .
C72A C69A C71 133.1(9) 2_777 .
N18 C69A C71 107.3(6) . .
C72A C69A C72 96.0(8) 2_777 .
N18 C69A C72 57.2(5) . .
C71 C69A C72 113.5(8) . .
C72A C69A C69 99.2(7) 2_777 .
N18 C69A C69 52.7(4) . .
C71 C69A C69 54.8(4) . .
C72 C69A C69 80.0(6) . .
C69A C72A N18 63.1(7) 2_777 .
C69A C72A C69 106.7(10) 2_777 .
N18 C72A C69 64.7(7) . .
C69A C72A C70 121.8(10) 2_777 .
N18 C72A C70 108.0(7) . .
C69 C72A C70 120.9(8) . .
C69A C72A C72 100.2(8) 2_777 .
N18 C72A C72 60.6(6) . .
C69 C72A C72 95.3(8) . .
C70 C72A C72 47.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N1 1.225(4) .
O2 N1 1.216(4) .
O3 C7 1.229(4) .
O4 C14 1.214(5) .
O5 C21 1.213(5) .
O6 C24 1.243(5) .
O7 C31 1.203(4) .
O8 C38 1.203(4) .
O9 N14 1.225(5) .
O10 N14 1.226(5) .
N1 C1 1.456(6) .
N2 C7 1.369(5) .
N2 C4 1.391(5) .
N3 C7 1.356(5) .
N3 C8 1.438(5) .
N4 C14 1.360(5) .
N4 C13 1.457(5) .
N5 C14 1.373(5) .
N5 C15 1.415(5) .
N6 C21 1.382(5) .
N6 C20 1.400(5) .
N7 C21 1.328(5) .
N7 C22 1.444(5) .
N8 C24 1.312(6) .
N8 C23 1.456(6) .
N9 C24 1.365(6) .
N9 C25 1.403(5) .
N10 C31 1.370(5) .
N10 C30 1.435(5) .
N11 C31 1.378(5) .
N11 C32 1.404(5) .
N12 C38 1.362(5) .
N12 C37 1.405(5) .
N13 C39 1.370(5) .
N13 C38 1.394(5) .
N14 C42 1.454(6) .
N15 C51 1.506(5) .
N15 C47 1.513(5) .
N15 C49 1.520(5) .
N15 C45 1.521(5) .
N16 C53 1.497(7) .
N16 C55 1.502(6) .
N16 C57 1.509(6) .
N16 C59 1.515(6) .
N17 C67 1.438(7) .
N17 C65 1.508(8) .
N17 C61 1.536(8) .
N17 C63 1.547(9) .
N18 C72A 1.440(13) .
N18 C72A 1.440(13) 2_777
N18 C69A 1.502(10) .
N18 C69A 1.502(10) 2_777
N18 C69 1.605(9) .
N18 C69 1.605(9) 2_777
N18 C72 1.711(9) 2_777
N18 C72 1.711(9) .
N19 C73 1.29(2) .
N19 C75 1.53(3) .
C1 C6 1.371(6) .
C1 C2 1.373(6) .
C2 C3 1.353(6) .
C3 C4 1.407(6) .
C4 C5 1.377(5) .
C5 C6 1.378(6) .
C8 C9 1.373(5) .
C8 C13 1.400(5) .
C9 C10 1.378(6) .
C10 C11 1.381(6) .
C11 C12 1.372(6) .
C12 C13 1.366(6) .
C15 C16 1.375(6) .
C15 C20 1.412(6) .
C16 C17 1.385(8) .
C17 C18 1.391(9) .
C18 C19 1.346(7) .
C19 C20 1.402(6) .
C22 C23 1.473(6) .
C25 C30 1.385(6) .
C25 C26 1.388(6) .
C26 C27 1.365(6) .
C27 C28 1.380(7) .
C28 C29 1.383(6) .
C29 C30 1.362(5) .
C32 C33 1.387(6) .
C32 C37 1.404(5) .
C33 C34 1.393(6) .
C34 C35 1.378(6) .
C35 C36 1.376(6) .
C36 C37 1.372(5) .
C39 C40 1.387(5) .
C39 C44 1.396(6) .
C40 C41 1.368(5) .
C41 C42 1.375(6) .
C42 C43 1.360(6) .
C43 C44 1.393(6) .
C45 C46 1.496(6) .
C47 C48 1.482(6) .
C49 C50 1.500(6) .
C51 C52 1.499(6) .
C53 C54 1.508(8) .
C55 C56 1.532(7) .
C57 C58 1.538(7) .
C59 C60 1.473(8) .
C61 C62 1.446(10) .
C63 C64 1.452(9) .
C65 C66 1.497(11) .
C67 C68 1.472(8) .
C69 C72A 1.554(17) .
C69 C71 1.706(11) .
C69 C69A 1.982(14) .
C70 C72 1.467(14) .
C70 C72A 1.760(14) .
C71 C69A 1.679(11) .
C72 C72A 1.870(14) .
C72 C69A 1.969(18) .
C73 C74 1.616(19) .
C75 C76 1.67(3) .
C69A C72A 1.430(17) 2_777
C72A C69A 1.430(17) 2_777
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13 H13 Cl4 0.88 2.29 3.153(3) 166.7 1_565
N12 H12 Cl4 0.88 2.47 3.300(4) 158.0 1_565
N9 H9 Cl4 0.88 2.67 3.475(4) 153.2 1_565
N8 H8 Cl4 0.88 2.32 3.179(4) 167.0 1_565
N11 H11 Cl3 0.88 2.48 3.175(3) 136.0 1_665
N10 H10 Cl3 0.88 2.65 3.315(3) 133.2 1_665
O11 H11C Cl3 0.85 2.49 3.320(4) 167.7 .
O11 H11B Cl2 0.85 2.51 3.276(4) 150.5 .
N5 H5 Cl2 0.88 2.53 3.241(4) 137.9 .
N4 H4 Cl1 0.88 3.43 3.583(4) 93.1 .
N7 H7 Cl1 0.88 2.30 3.159(4) 164.4 .
N6 H6 Cl1 0.88 2.57 3.386(4) 154.0 .
N3 H3 Cl1 0.88 2.53 3.336(3) 152.7 .
N2 H2 Cl1 0.88 2.36 3.147(4) 148.3 .
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
O2 N1 C1 C6 7.7(6) . .
O1 N1 C1 C6 -172.9(4) . .
O2 N1 C1 C2 -173.2(4) . .
O1 N1 C1 C2 6.3(6) . .
C6 C1 C2 C3 -3.3(7) . .
N1 C1 C2 C3 177.6(4) . .
C1 C2 C3 C4 1.0(7) . .
C7 N2 C4 C5 -15.9(7) . .
C7 N2 C4 C3 166.0(4) . .
C2 C3 C4 C5 2.3(7) . .
C2 C3 C4 N2 -179.5(4) . .
N2 C4 C5 C6 178.6(4) . .
C3 C4 C5 C6 -3.3(6) . .
C2 C1 C6 C5 2.3(6) . .
N1 C1 C6 C5 -178.6(4) . .
C4 C5 C6 C1 1.1(6) . .
C8 N3 C7 O3 -0.1(7) . .
C8 N3 C7 N2 -179.2(3) . .
C4 N2 C7 O3 10.1(7) . .
C4 N2 C7 N3 -170.8(4) . .
C7 N3 C8 C9 -1.4(6) . .
C7 N3 C8 C13 -179.7(4) . .
C13 C8 C9 C10 2.8(6) . .
N3 C8 C9 C10 -175.5(4) . .
C8 C9 C10 C11 0.6(7) . .
C9 C10 C11 C12 -2.3(7) . .
C10 C11 C12 C13 0.6(6) . .
C11 C12 C13 C8 2.8(6) . .
C11 C12 C13 N4 -177.8(4) . .
C9 C8 C13 C12 -4.5(6) . .
N3 C8 C13 C12 173.9(3) . .
C9 C8 C13 N4 176.1(4) . .
N3 C8 C13 N4 -5.5(5) . .
C14 N4 C13 C12 107.3(4) . .
C14 N4 C13 C8 -73.2(5) . .
C13 N4 C14 O4 19.7(6) . .
C13 N4 C14 N5 -163.5(4) . .
C15 N5 C14 O4 -15.7(6) . .
C15 N5 C14 N4 167.4(4) . .
C14 N5 C15 C16 -96.9(5) . .
C14 N5 C15 C20 82.1(5) . .
C20 C15 C16 C17 -2.2(8) . .
N5 C15 C16 C17 176.8(5) . .
C15 C16 C17 C18 -0.3(10) . .
C16 C17 C18 C19 1.0(12) . .
C17 C18 C19 C20 0.7(11) . .
C21 N6 C20 C19 -3.4(7) . .
C21 N6 C20 C15 177.8(4) . .
C18 C19 C20 N6 178.1(6) . .
C18 C19 C20 C15 -3.2(9) . .
C16 C15 C20 N6 -177.3(4) . .
N5 C15 C20 N6 3.8(6) . .
C16 C15 C20 C19 3.9(7) . .
N5 C15 C20 C19 -175.1(4) . .
C22 N7 C21 O5 -4.8(7) . .
C22 N7 C21 N6 177.9(3) . .
C20 N6 C21 O5 1.4(7) . .
C20 N6 C21 N7 178.8(4) . .
C21 N7 C22 C23 -106.8(5) . .
C24 N8 C23 C22 82.9(7) . .
N7 C22 C23 N8 177.0(4) . .
C23 N8 C24 O6 2.0(8) . .
C23 N8 C24 N9 -179.9(4) . .
C25 N9 C24 O6 -5.2(8) . .
C25 N9 C24 N8 176.7(4) . .
C24 N9 C25 C30 169.7(4) . .
C24 N9 C25 C26 -12.6(7) . .
C30 C25 C26 C27 1.1(6) . .
N9 C25 C26 C27 -176.6(4) . .
C25 C26 C27 C28 -2.2(7) . .
C26 C27 C28 C29 2.5(7) . .
C27 C28 C29 C30 -1.6(6) . .
C28 C29 C30 C25 0.5(6) . .
C28 C29 C30 N10 178.9(4) . .
C26 C25 C30 C29 -0.2(6) . .
N9 C25 C30 C29 177.5(4) . .
C26 C25 C30 N10 -178.7(4) . .
N9 C25 C30 N10 -0.9(6) . .
C31 N10 C30 C29 -79.3(5) . .
C31 N10 C30 C25 99.1(4) . .
C30 N10 C31 O7 -14.9(6) . .
C30 N10 C31 N11 166.5(3) . .
C32 N11 C31 O7 15.5(6) . .
C32 N11 C31 N10 -165.8(3) . .
C31 N11 C32 C33 109.1(4) . .
C31 N11 C32 C37 -76.0(5) . .
N11 C32 C33 C34 178.8(4) . .
C37 C32 C33 C34 3.8(6) . .
C32 C33 C34 C35 -1.0(7) . .
C33 C34 C35 C36 -1.9(8) . .
C34 C35 C36 C37 2.0(7) . .
C35 C36 C37 C32 0.8(6) . .
C35 C36 C37 N12 -175.8(4) . .
C33 C32 C37 C36 -3.7(6) . .
N11 C32 C37 C36 -178.6(4) . .
C33 C32 C37 N12 173.1(4) . .
N11 C32 C37 N12 -1.8(5) . .
C38 N12 C37 C36 -20.4(6) . .
C38 N12 C37 C32 162.9(4) . .
C37 N12 C38 O8 -3.1(6) . .
C37 N12 C38 N13 177.4(3) . .
C39 N13 C38 O8 1.1(6) . .
C39 N13 C38 N12 -179.4(3) . .
C38 N13 C39 C40 5.0(6) . .
C38 N13 C39 C44 -174.5(4) . .
N13 C39 C40 C41 -179.3(4) . .
C44 C39 C40 C41 0.3(5) . .
C39 C40 C41 C42 -1.2(6) . .
C40 C41 C42 C43 1.1(6) . .
C40 C41 C42 N14 -178.0(3) . .
O9 N14 C42 C43 168.9(4) . .
O10 N14 C42 C43 -10.3(6) . .
O9 N14 C42 C41 -12.0(5) . .
O10 N14 C42 C41 168.9(4) . .
C41 C42 C43 C44 -0.1(6) . .
N14 C42 C43 C44 179.0(4) . .
C42 C43 C44 C39 -0.8(6) . .
N13 C39 C44 C43 -179.7(4) . .
C40 C39 C44 C43 0.8(6) . .
C51 N15 C45 C46 -68.0(5) . .
C47 N15 C45 C46 49.7(5) . .
C49 N15 C45 C46 170.1(4) . .
C51 N15 C47 C48 178.1(4) . .
C49 N15 C47 C48 -60.9(5) . .
C45 N15 C47 C48 57.6(5) . .
C51 N15 C49 C50 50.1(6) . .
C47 N15 C49 C50 -68.0(5) . .
C45 N15 C49 C50 171.7(4) . .
C47 N15 C51 C52 176.3(4) . .
C49 N15 C51 C52 55.8(5) . .
C45 N15 C51 C52 -63.6(5) . .
C55 N16 C53 C54 59.3(6) . .
C57 N16 C53 C54 -58.2(6) . .
C59 N16 C53 C54 179.8(5) . .
C53 N16 C55 C56 57.3(6) . .
C57 N16 C55 C56 179.3(5) . .
C59 N16 C55 C56 -61.2(7) . .
C53 N16 C57 C58 -54.9(6) . .
C55 N16 C57 C58 -175.6(5) . .
C59 N16 C57 C58 65.0(6) . .
C53 N16 C59 C60 -171.6(5) . .
C55 N16 C59 C60 -50.9(6) . .
C57 N16 C59 C60 65.1(6) . .
C67 N17 C61 C62 -68.7(9) . .
C65 N17 C61 C62 165.8(8) . .
C63 N17 C61 C62 50.5(9) . .
C67 N17 C63 C64 -178.4(6) . .
C65 N17 C63 C64 -57.2(7) . .
C61 N17 C63 C64 57.9(8) . .
C67 N17 C65 C66 -60.0(8) . .
C61 N17 C65 C66 66.2(8) . .
C63 N17 C65 C66 -177.4(6) . .
C65 N17 C67 C68 -51.6(9) . .
C61 N17 C67 C68 -173.8(7) . .
C63 N17 C67 C68 65.9(8) . .
C72A N18 C69 C72A 180.001(6) 2_777 .
C69A N18 C69 C72A -136.0(7) . .
C69A N18 C69 C72A 44.0(7) 2_777 .
C69 N18 C69 C72A 31(32) 2_777 .
C72 N18 C69 C72A 116.8(7) 2_777 .
C72 N18 C69 C72A -63.2(7) . .
C72A N18 C69 C71 139.8(8) . .
C72A N18 C69 C71 -40.2(8) 2_777 .
C69A N18 C69 C71 3.7(7) . .
C69A N18 C69 C71 -176.3(7) 2_777 .
C69 N18 C69 C71 170(32) 2_777 .
C72 N18 C69 C71 -103.5(7) 2_777 .
C72 N18 C69 C71 76.5(7) . .
C72A N18 C69 C69A 136.0(7) . .
C72A N18 C69 C69A -44.0(7) 2_777 .
C69A N18 C69 C69A 179.997(5) 2_777 .
C69 N18 C69 C69A 167(32) 2_777 .
C72 N18 C69 C69A -107.2(7) 2_777 .
C72 N18 C69 C69A 72.8(7) . .
C72A C69 C71 C69A 45.9(13) . .
N18 C69 C71 C69A -3.5(6) . .
C72A C70 C72 N18 -3.8(6) . .
C72A C70 C72 C69A 44.3(11) . .
C72A N18 C72 C70 4.6(8) . .
C72A N18 C72 C70 -175.4(8) 2_777 .
C69A N18 C72 C70 135.7(8) . .
C69A N18 C72 C70 -44.3(8) 2_777 .
C69 N18 C72 C70 59.8(8) . .
C69 N18 C72 C70 -120.2(8) 2_777 .
C72 N18 C72 C70 -166(15) 2_777 .
C72A N18 C72 C72A 179.999(14) 2_777 .
C69A N18 C72 C72A 131.1(7) . .
C69A N18 C72 C72A -48.9(7) 2_777 .
C69 N18 C72 C72A 55.2(7) . .
C69 N18 C72 C72A -124.8(7) 2_777 .
C72 N18 C72 C72A -170(16) 2_777 .
C72A N18 C72 C69A -131.1(7) . .
C72A N18 C72 C69A 48.9(7) 2_777 .
C69A N18 C72 C69A 180.000(12) 2_777 .
C69 N18 C72 C69A -76.0(6) . .
C69 N18 C72 C69A 104.0(6) 2_777 .
C72 N18 C72 C69A 59(17) 2_777 .
C75 N19 C73 C74 -76(3) . .
C73 N19 C75 C76 -53(3) . .
C72A N18 C69A C72A 180.001(6) . 2_777
C69A N18 C69A C72A 126(17) 2_777 2_777
C69 N18 C69A C72A -134.3(8) . 2_777
C69 N18 C69A C72A 45.7(8) 2_777 2_777
C72 N18 C69A C72A -57.6(7) 2_777 2_777
C72 N18 C69A C72A 122.4(7) . 2_777
C72A N18 C69A C71 -49.6(10) . .
C72A N18 C69A C71 130.4(10) 2_777 .
C69A N18 C69A C71 -103(17) 2_777 .
C69 N18 C69A C71 -3.9(7) . .
C69 N18 C69A C71 176.1(7) 2_777 .
C72 N18 C69A C71 72.8(8) 2_777 .
C72 N18 C69A C71 -107.2(8) . .
C72A N18 C69A C72 57.6(7) . .
C72A N18 C69A C72 -122.4(7) 2_777 .
C69A N18 C69A C72 4(17) 2_777 .
C69 N18 C69A C72 103.3(6) . .
C69 N18 C69A C72 -76.7(6) 2_777 .
C72 N18 C69A C72 180.002(13) 2_777 .
C72A N18 C69A C69 -45.7(8) . .
C72A N18 C69A C69 134.3(8) 2_777 .
C69A N18 C69A C69 -99(17) 2_777 .
C69 N18 C69A C69 180.001(5) 2_777 .
C72 N18 C69A C69 76.7(6) 2_777 .
C72 N18 C69A C69 -103.3(6) . .
C69 C71 C69A C72A 66.9(13) . 2_777
C69 C71 C69A N18 3.8(7) . .
C69 C71 C69A C72 -57.3(7) . .
C70 C72 C69A C72A -118.7(12) . 2_777
N18 C72 C69A C72A -46.6(6) . 2_777
C72A C72 C69A C72A -80.3(8) . 2_777
C70 C72 C69A N18 -72.2(11) . .
C72A C72 C69A N18 -33.7(5) . .
C70 C72 C69A C71 23.9(14) . .
N18 C72 C69A C71 96.1(6) . .
C72A C72 C69A C71 62.4(7) . .
C70 C72 C69A C69 -20.3(12) . .
N18 C72 C69A C69 51.8(4) . .
C72A C72 C69A C69 18.1(6) . .
C72A C69 C69A C72A 72.7(11) . 2_777
N18 C69 C69A C72A 38.3(7) . 2_777
C71 C69 C69A C72A -137.1(10) . 2_777
C72A C69 C69A N18 34.3(6) . .
C71 C69 C69A N18 -175.4(8) . .
C72A C69 C69A C71 -150.2(9) . .
N18 C69 C69A C71 175.4(8) . .
C72A C69 C69A C72 -21.8(7) . .
N18 C69 C69A C72 -56.2(4) . .
C71 C69 C69A C72 128.4(7) . .
C72A N18 C72A C69A 154(46) 2_777 2_777
C69A N18 C72A C69A 180.003(5) . 2_777
C69 N18 C72A C69A 126.5(7) . 2_777
C69 N18 C72A C69A -53.5(7) 2_777 2_777
C72 N18 C72A C69A 59.0(7) 2_777 2_777
C72 N18 C72A C69A -121.0(7) . 2_777
C72A N18 C72A C69 27(46) 2_777 .
C69A N18 C72A C69 53.5(7) . .
C69A N18 C72A C69 -126.5(7) 2_777 .
C69 N18 C72A C69 180.002(6) 2_777 .
C72 N18 C72A C69 -67.5(6) 2_777 .
C72 N18 C72A C69 112.5(6) . .
C72A N18 C72A C70 -89(46) 2_777 .
C69A N18 C72A C70 -62.8(10) . .
C69A N18 C72A C70 117.2(10) 2_777 .
C69 N18 C72A C70 -116.3(9) . .
C69 N18 C72A C70 63.7(9) 2_777 .
C72 N18 C72A C70 176.2(7) 2_777 .
C72 N18 C72A C70 -3.8(7) . .
C72A N18 C72A C72 -85(46) 2_777 .
C69A N18 C72A C72 -59.0(7) . .
C69A N18 C72A C72 121.0(7) 2_777 .
C69 N18 C72A C72 -112.5(6) . .
C69 N18 C72A C72 67.5(6) 2_777 .
C72 N18 C72A C72 180.000(12) 2_777 .
N18 C69 C72A C69A -48.4(7) . 2_777
C71 C69 C72A C69A -114.9(12) . 2_777
C69A C69 C72A C69A -79.6(9) . 2_777
C71 C69 C72A N18 -66.5(12) . .
C69A C69 C72A N18 -31.2(5) . .
N18 C69 C72A C70 96.7(9) . .
C71 C69 C72A C70 30.2(18) . .
C69A C69 C72A C70 65.5(10) . .
N18 C69 C72A C72 53.9(5) . .
C71 C69 C72A C72 -12.6(15) . .
C69A C69 C72A C72 22.8(7) . .
C72 C70 C72A C69A 73.5(11) . 2_777
C72 C70 C72A N18 4.5(8) . .
C72 C70 C72A C69 -66.3(10) . .
C70 C72 C72A C69A -124.1(10) . 2_777
N18 C72 C72A C69A 51.0(7) . 2_777
C69A C72 C72A C69A 85.0(9) . 2_777
C70 C72 C72A N18 -175.1(8) . .
C69A C72 C72A N18 34.0(5) . .
C70 C72 C72A C69 127.9(9) . .
N18 C72 C72A C69 -57.0(7) . .
C69A C72 C72A C69 -23.1(8) . .
N18 C72 C72A C70 175.1(8) . .
C69A C72 C72A C70 -150.9(8) . .
