#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/40/4024025.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_4024025
loop_
_publ_author_name
'T. Daniel Thangadurai'
'N. Jiten Singh'
'In-Chul Hwang'
'Jung Woo Lee'
'R. Prakash Chandran'
'Kwang S. Kim'
_publ_contact_author_address
;Pohang University of Science and Technology
Department of Chemistry
San31 Hyoja Dong, Nam-Gu,
Pohang, Kyungbuk, 
790-784, Korea
;
_publ_contact_author_email       spfe@postech.ac.kr
_publ_contact_author_fax         (82)54-279-8137
_publ_contact_author_name        'In-Chul Hwang'
_publ_contact_author_phone       (82)54-279-8135
_publ_section_title
;
 2-Dimensional Analytic Approach for Anion Differentiation
 with Chromofluorogenic Receptors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5461
_journal_page_last               5464
_journal_paper_doi               10.1021/jo070791o
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C34 H23 Cl2 N5 O2, C16 H36 N, C2 H3 O2'
_chemical_formula_sum            'C52 H62 Cl2 N6 O4'
_chemical_formula_weight         905.98
_chemical_name_common            DNUDCC
_chemical_name_systematic
; 
 1,8-Di(1-naphthalenyl)ureayl-3,6-dichloro-carbazole 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.146(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5494(7)
_cell_length_b                   26.2674(17)
_cell_length_c                   32.450(2)
_cell_measurement_reflns_used    831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.820
_cell_measurement_theta_min      4.780
_cell_volume                     9787.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1021
_diffrn_reflns_av_sigmaI/netI    0.1922
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56983
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         19971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.3114
_refine_ls_R_factor_gt           0.1304
_refine_ls_shift/su_max          4.773
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1132P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2754
_refine_ls_wR_factor_ref         0.3600
_reflns_number_gt                5767
_reflns_number_total             19971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070791osi20070416_030009.cif
_cod_data_source_block           Carbazole
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.1963(2) 0.41808(9) 0.51241(7) 0.0906(8) Uani 1 1 d . . .
Cl2 Cl 0.1277(3) 0.56918(9) 0.73820(9) 0.1108(10) Uani 1 1 d . . .
O1 O 0.2882(5) 0.24245(19) 0.56690(17) 0.0724(17) Uani 1 1 d . . .
O2 O 0.2658(6) 0.4343(2) 0.83691(16) 0.0809(19) Uani 1 1 d . . .
N1 N 0.2619(5) 0.3667(2) 0.68802(17) 0.0454(15) Uani 1 1 d . . .
H1 H 0.2843 0.3395 0.7013 0.055 Uiso 1 1 calc R . .
N2 N 0.2560(5) 0.3873(2) 0.77780(18) 0.0509(16) Uani 1 1 d . . .
H2 H 0.2656 0.3569 0.7690 0.061 Uiso 1 1 calc R . .
N3 N 0.2763(6) 0.3484(2) 0.84035(19) 0.0621(19) Uani 1 1 d . . .
H3 H 0.2922 0.3223 0.8260 0.074 Uiso 1 1 calc R . .
N4 N 0.2978(5) 0.2866(2) 0.62786(19) 0.0568(18) Uani 1 1 d . . .
H4 H 0.3156 0.2828 0.6541 0.068 Uiso 1 1 calc R . .
N5 N 0.3317(6) 0.2022(2) 0.62869(19) 0.0628(19) Uani 1 1 d . . .
H5 H 0.3538 0.2073 0.6545 0.075 Uiso 1 1 calc R . .
C1 C 0.2313(6) 0.4251(3) 0.7476(2) 0.0442(18) Uani 1 1 d . . .
C2 C 0.1962(6) 0.4742(3) 0.7562(2) 0.052(2) Uani 1 1 d . . .
H2A H 0.1903 0.4841 0.7835 0.062 Uiso 1 1 calc R . .
C3 C 0.1702(7) 0.5084(3) 0.7242(3) 0.058(2) Uani 1 1 d . . .
C4 C 0.1735(6) 0.4974(3) 0.6837(2) 0.052(2) Uani 1 1 d . . .
H4A H 0.1552 0.5217 0.6632 0.063 Uiso 1 1 calc R . .
C5 C 0.2054(6) 0.4483(3) 0.6741(2) 0.0435(18) Uani 1 1 d . . .
C6 C 0.2334(6) 0.4120(2) 0.7056(2) 0.0418(18) Uani 1 1 d . . .
C7 C 0.2163(6) 0.4216(2) 0.6350(2) 0.0435(18) Uani 1 1 d . . .
C8 C 0.2484(6) 0.3722(3) 0.6452(2) 0.0438(18) Uani 1 1 d . . .
C9 C 0.2653(6) 0.3354(3) 0.6146(2) 0.0450(19) Uani 1 1 d . . .
C10 C 0.2476(6) 0.3510(3) 0.5743(2) 0.051(2) Uani 1 1 d . . .
H10A H 0.2561 0.3279 0.5531 0.061 Uiso 1 1 calc R . .
C11 C 0.2168(7) 0.4015(3) 0.5646(2) 0.055(2) Uani 1 1 d . . .
C12 C 0.1977(6) 0.4375(3) 0.5934(2) 0.051(2) Uani 1 1 d . . .
H12 H 0.1738 0.4703 0.5860 0.061 Uiso 1 1 calc R . .
C13 C 0.3047(7) 0.2439(3) 0.6042(3) 0.051(2) Uani 1 1 d . . .
C14 C 0.2663(6) 0.3941(3) 0.8200(3) 0.051(2) Uani 1 1 d . . .
C15 C 0.3257(7) 0.1512(3) 0.6142(3) 0.062(2) Uani 1 1 d . . .
C16 C 0.4111(7) 0.1162(3) 0.6327(3) 0.063(2) Uani 1 1 d . . .
C17 C 0.5028(8) 0.1305(4) 0.6614(3) 0.079(3) Uani 1 1 d . . .
H17 H 0.5094 0.1642 0.6701 0.095 Uiso 1 1 calc R . .
C18 C 0.5851(9) 0.0949(5) 0.6774(3) 0.106(4) Uani 1 1 d . . .
H18 H 0.6467 0.1043 0.6967 0.127 Uiso 1 1 calc R . .
C19 C 0.5721(12) 0.0439(5) 0.6633(4) 0.121(5) Uani 1 1 d . . .
H19 H 0.6270 0.0198 0.6733 0.145 Uiso 1 1 calc R . .
C20 C 0.4816(13) 0.0292(5) 0.6355(4) 0.119(4) Uani 1 1 d . . .
H20 H 0.4748 -0.0046 0.6271 0.143 Uiso 1 1 calc R . .
C21 C 0.4005(10) 0.0642(4) 0.6198(3) 0.082(3) Uani 1 1 d . . .
C22 C 0.3122(12) 0.0500(4) 0.5918(4) 0.101(4) Uani 1 1 d . . .
H22 H 0.3057 0.0159 0.5839 0.122 Uiso 1 1 calc R . .
C23 C 0.2322(10) 0.0838(4) 0.5746(3) 0.105(4) Uani 1 1 d . . .
H23 H 0.1729 0.0727 0.5550 0.127 Uiso 1 1 calc R . .
C24 C 0.2377(8) 0.1355(3) 0.5861(3) 0.072(3) Uani 1 1 d . . .
H24 H 0.1821 0.1585 0.5746 0.086 Uiso 1 1 calc R . .
C25 C 0.2631(6) 0.3399(3) 0.8824(3) 0.058(2) Uani 1 1 d . . .
C26 C 0.2458(7) 0.2875(3) 0.8950(3) 0.061(2) Uani 1 1 d . . .
C27 C 0.2473(8) 0.2465(3) 0.8677(3) 0.083(3) Uani 1 1 d . . .
H27 H 0.2610 0.2516 0.8403 0.100 Uiso 1 1 calc R . .
C28 C 0.2286(10) 0.1992(4) 0.8819(3) 0.099(3) Uani 1 1 d . . .
H28 H 0.2299 0.1718 0.8639 0.119 Uiso 1 1 calc R . .
C29 C 0.2072(10) 0.1900(4) 0.9230(4) 0.102(4) Uani 1 1 d . . .
H29 H 0.1948 0.1569 0.9318 0.122 Uiso 1 1 calc R . .
C30 C 0.2047(8) 0.2278(4) 0.9490(3) 0.083(3) Uani 1 1 d . . .
H30 H 0.1893 0.2214 0.9760 0.100 Uiso 1 1 calc R . .
C31 C 0.2245(7) 0.2777(4) 0.9369(3) 0.067(2) Uani 1 1 d . . .
C32 C 0.2247(8) 0.3190(4) 0.9645(3) 0.082(3) Uani 1 1 d . . .
H32 H 0.2103 0.3132 0.9918 0.098 Uiso 1 1 calc R . .
C33 C 0.2452(8) 0.3662(4) 0.9524(3) 0.087(3) Uani 1 1 d . . .
H33 H 0.2472 0.3924 0.9718 0.104 Uiso 1 1 calc R . .
C34 C 0.2645(8) 0.3783(3) 0.9101(3) 0.076(3) Uani 1 1 d . . .
H34 H 0.2775 0.4116 0.9022 0.091 Uiso 1 1 calc R . .
Cl3 Cl 0.1638(3) 0.43386(8) 0.37010(8) 0.1081(10) Uani 1 1 d . . .
Cl4 Cl 0.1410(3) 0.59648(9) 0.59299(7) 0.1071(10) Uani 1 1 d . . .
O3 O 0.0839(5) 0.77036(18) 0.53426(15) 0.0618(15) Uani 1 1 d . . .
O4 O 0.1064(5) 0.5756(2) 0.27144(16) 0.0682(16) Uani 1 1 d . . .
N6 N 0.0618(5) 0.6421(2) 0.41647(17) 0.0463(15) Uani 1 1 d . . .
H6 H 0.0439 0.6694 0.4025 0.056 Uiso 1 1 calc R . .
N7 N 0.0277(5) 0.7252(2) 0.47517(18) 0.0539(17) Uani 1 1 d . . .
H7 H -0.0083 0.7282 0.4507 0.065 Uiso 1 1 calc R . .
N8 N 0.0339(5) 0.8111(2) 0.47262(18) 0.0535(17) Uani 1 1 d . . .
H8 H 0.0038 0.8064 0.4475 0.064 Uiso 1 1 calc R . .
N9 N 0.0475(5) 0.6168(2) 0.32771(17) 0.0461(15) Uani 1 1 d . . .
H9 H 0.0175 0.6447 0.3355 0.055 Uiso 1 1 calc R . .
N10 N 0.0209(5) 0.6538(2) 0.26424(18) 0.0565(17) Uani 1 1 d . . .
H10 H -0.0126 0.6770 0.2774 0.068 Uiso 1 1 calc R . .
C35 C 0.0738(6) 0.6383(3) 0.4592(2) 0.0408(17) Uani 1 1 d . . .
C36 C 0.0596(6) 0.6759(3) 0.4894(2) 0.0484(19) Uani 1 1 d . . .
C37 C 0.0804(7) 0.6605(3) 0.5307(2) 0.061(2) Uani 1 1 d . . .
H37 H 0.0711 0.6836 0.5518 0.073 Uiso 1 1 calc R . .
C38 C 0.1149(8) 0.6111(3) 0.5403(2) 0.067(2) Uani 1 1 d . . .
C39 C 0.1248(7) 0.5740(3) 0.5117(2) 0.063(2) Uani 1 1 d . . .
H39 H 0.1428 0.5406 0.5195 0.076 Uiso 1 1 calc R . .
C40 C 0.1068(6) 0.5882(3) 0.4699(2) 0.0458(19) Uani 1 1 d . . .
C41 C 0.1099(6) 0.5607(3) 0.4325(2) 0.050(2) Uani 1 1 d . . .
C42 C 0.1361(8) 0.5106(3) 0.4241(3) 0.072(3) Uani 1 1 d . . .
H42 H 0.1555 0.4874 0.4453 0.086 Uiso 1 1 calc R . .
C43 C 0.1322(7) 0.4966(3) 0.3831(3) 0.063(2) Uani 1 1 d . . .
C44 C 0.1012(6) 0.5303(3) 0.3508(2) 0.056(2) Uani 1 1 d . . .
H44 H 0.0963 0.5184 0.3237 0.067 Uiso 1 1 calc R . .
C45 C 0.0776(6) 0.5806(3) 0.3577(2) 0.0450(19) Uani 1 1 d . . .
C46 C 0.0831(6) 0.5953(2) 0.3998(2) 0.0416(18) Uani 1 1 d . . .
C47 C 0.0505(6) 0.7685(3) 0.4979(2) 0.0457(19) Uani 1 1 d . . .
C48 C 0.0621(7) 0.8613(3) 0.4847(3) 0.055(2) Uani 1 1 d . . .
C49 C 0.0976(7) 0.8956(3) 0.4542(3) 0.057(2) Uani 1 1 d . . .
C50 C 0.1095(7) 0.8816(3) 0.4133(3) 0.066(2) Uani 1 1 d . . .
H50 H 0.0952 0.8480 0.4052 0.079 Uiso 1 1 calc R . .
C51 C 0.1416(9) 0.9156(4) 0.3851(3) 0.102(4) Uani 1 1 d . . .
H51 H 0.1496 0.9055 0.3581 0.122 Uiso 1 1 calc R . .
C52 C 0.1622(10) 0.9660(4) 0.3972(4) 0.110(4) Uani 1 1 d . . .
H52 H 0.1820 0.9898 0.3779 0.132 Uiso 1 1 calc R . .
C53 C 0.1541(11) 0.9799(4) 0.4351(4) 0.110(4) Uani 1 1 d . . .
H53 H 0.1704 1.0136 0.4425 0.132 Uiso 1 1 calc R . .
C54 C 0.1216(9) 0.9461(3) 0.4658(3) 0.084(3) Uani 1 1 d . . .
C55 C 0.1113(10) 0.9612(4) 0.5062(4) 0.108(4) Uani 1 1 d . . .
H55 H 0.1239 0.9952 0.5135 0.129 Uiso 1 1 calc R . .
C56 C 0.0838(10) 0.9285(4) 0.5346(3) 0.102(4) Uani 1 1 d . . .
H56 H 0.0841 0.9391 0.5620 0.122 Uiso 1 1 calc R . .
C57 C 0.0540(8) 0.8777(3) 0.5239(3) 0.073(3) Uani 1 1 d . . .
H57 H 0.0290 0.8556 0.5436 0.088 Uiso 1 1 calc R . .
C58 C 0.0616(6) 0.6119(3) 0.2862(2) 0.0470(19) Uani 1 1 d . . .
C59 C 0.0295(6) 0.6619(3) 0.2216(2) 0.052(2) Uani 1 1 d . . .
C60 C 0.0459(8) 0.7127(3) 0.2084(3) 0.067(2) Uani 1 1 d . . .
C61 C 0.0552(9) 0.7530(4) 0.2353(3) 0.096(3) Uani 1 1 d . . .
H61 H 0.0511 0.7475 0.2635 0.115 Uiso 1 1 calc R . .
C62 C 0.0702(12) 0.8008(4) 0.2214(3) 0.134(5) Uani 1 1 d . . .
H62 H 0.0780 0.8279 0.2399 0.161 Uiso 1 1 calc R . .
C63 C 0.0740(12) 0.8095(5) 0.1786(4) 0.137(5) Uani 1 1 d . . .
H63 H 0.0807 0.8425 0.1689 0.165 Uiso 1 1 calc R . .
C64 C 0.0682(10) 0.7711(5) 0.1522(3) 0.102(4) Uani 1 1 d . . .
H64 H 0.0742 0.7774 0.1243 0.122 Uiso 1 1 calc R . .
C65 C 0.0533(8) 0.7212(4) 0.1656(3) 0.073(3) Uani 1 1 d . . .
C66 C 0.0441(8) 0.6793(5) 0.1380(3) 0.094(3) Uani 1 1 d . . .
H66 H 0.0481 0.6848 0.1098 0.113 Uiso 1 1 calc R . .
C67 C 0.0299(8) 0.6325(4) 0.1516(3) 0.086(3) Uani 1 1 d . . .
H67 H 0.0243 0.6056 0.1328 0.103 Uiso 1 1 calc R . .
C68 C 0.0231(7) 0.6224(3) 0.1933(3) 0.067(2) Uani 1 1 d . . .
H68 H 0.0143 0.5891 0.2022 0.081 Uiso 1 1 calc R . .
O1G O -0.0107(5) 0.7586(2) 0.39510(17) 0.0748(18) Uani 1 1 d . . .
O2G O -0.0233(5) 0.7141(2) 0.33726(17) 0.0770(18) Uani 1 1 d . . .
C1G C -0.0289(7) 0.7544(3) 0.3570(3) 0.055(2) Uani 1 1 d . . .
C2G C -0.0547(8) 0.8032(3) 0.3314(2) 0.083(3) Uani 1 1 d . . .
H2G1 H -0.0884 0.8283 0.3480 0.124 Uiso 1 1 calc R . .
H2G2 H -0.1081 0.7956 0.3074 0.124 Uiso 1 1 calc R . .
H2G3 H 0.0165 0.8163 0.3227 0.124 Uiso 1 1 calc R . .
O3G O 0.3414(6) 0.2549(2) 0.7090(2) 0.095(2) Uani 1 1 d . . .
O4G O 0.2740(7) 0.2843(2) 0.7637(2) 0.104(2) Uani 1 1 d . . .
C3G C 0.3104(9) 0.2505(3) 0.7441(3) 0.072(3) Uani 1 1 d . . .
C4G C 0.3140(13) 0.1975(4) 0.7621(3) 0.155(6) Uani 1 1 d . . .
H4G1 H 0.2604 0.1952 0.7827 0.233 Uiso 1 1 calc R . .
H4G2 H 0.3913 0.1902 0.7746 0.233 Uiso 1 1 calc R . .
H4G3 H 0.2926 0.1733 0.7404 0.233 Uiso 1 1 calc R . .
N1A N 0.4136(7) 0.5069(3) 0.2813(3) 0.091(2) Uiso 1 1 d . . .
C1A C 0.5066(9) 0.4662(4) 0.2866(3) 0.107(4) Uiso 1 1 d . . .
H1A1 H 0.5162 0.4527 0.2594 0.128 Uiso 1 1 calc R . .
H1A2 H 0.5794 0.4826 0.2968 0.128 Uiso 1 1 calc R . .
C2A C 0.4890(10) 0.4216(4) 0.3149(4) 0.126(4) Uiso 1 1 d . . .
H2A1 H 0.4167 0.4044 0.3054 0.151 Uiso 1 1 calc R . .
H2A2 H 0.4834 0.4339 0.3428 0.151 Uiso 1 1 calc R . .
C3A C 0.5888(12) 0.3846(5) 0.3153(4) 0.164(5) Uiso 1 1 d . . .
H3A1 H 0.5885 0.3690 0.2882 0.197 Uiso 1 1 calc R . .
H3A2 H 0.6619 0.4027 0.3215 0.197 Uiso 1 1 calc R . .
C4A C 0.5783(14) 0.3433(6) 0.3480(5) 0.228(8) Uiso 1 1 d . . .
H4A1 H 0.6222 0.3531 0.3736 0.342 Uiso 1 1 calc R . .
H4A2 H 0.6081 0.3117 0.3386 0.342 Uiso 1 1 calc R . .
H4A3 H 0.4980 0.3391 0.3524 0.342 Uiso 1 1 calc R . .
C5A C 0.2990(8) 0.4832(3) 0.2625(3) 0.089(3) Uiso 1 1 d . . .
H5A1 H 0.2750 0.4579 0.2816 0.107 Uiso 1 1 calc R . .
H5A2 H 0.2398 0.5096 0.2597 0.107 Uiso 1 1 calc R . .
C6A C 0.3045(9) 0.4579(4) 0.2199(3) 0.114(4) Uiso 1 1 d . . .
H6A1 H 0.3594 0.4299 0.2225 0.137 Uiso 1 1 calc R . .
H6A2 H 0.3310 0.4824 0.2006 0.137 Uiso 1 1 calc R . .
C7A C 0.1809(10) 0.4379(4) 0.2031(4) 0.130(4) Uiso 1 1 d . . .
H7A1 H 0.1879 0.4125 0.1818 0.156 Uiso 1 1 calc R . .
H7A2 H 0.1444 0.4220 0.2254 0.156 Uiso 1 1 calc R . .
C8A C 0.1105(12) 0.4793(5) 0.1862(4) 0.183(6) Uiso 1 1 d . . .
H8A1 H 0.1598 0.5068 0.1793 0.274 Uiso 1 1 calc R . .
H8A2 H 0.0611 0.4908 0.2063 0.274 Uiso 1 1 calc R . .
H8A3 H 0.0633 0.4682 0.1617 0.274 Uiso 1 1 calc R . .
C9A C 0.4555(9) 0.5470(4) 0.2551(3) 0.120(4) Uiso 1 1 d . . .
H9A1 H 0.4721 0.5315 0.2293 0.143 Uiso 1 1 calc R . .
H9A2 H 0.5287 0.5597 0.2687 0.143 Uiso 1 1 calc R . .
C10A C 0.3772(11) 0.5917(5) 0.2448(4) 0.151(5) Uiso 1 1 d . . .
H10B H 0.3131 0.5810 0.2249 0.181 Uiso 1 1 calc R . .
H10C H 0.3446 0.6024 0.2698 0.181 Uiso 1 1 calc R . .
C11A C 0.4374(13) 0.6367(5) 0.2272(5) 0.178(6) Uiso 1 1 d . . .
H11A H 0.4553 0.6281 0.1995 0.214 Uiso 1 1 calc R . .
H11B H 0.5106 0.6426 0.2441 0.214 Uiso 1 1 calc R . .
C12A C 0.3674(14) 0.6855(6) 0.2250(5) 0.219(8) Uiso 1 1 d . . .
H12A H 0.2927 0.6796 0.2098 0.329 Uiso 1 1 calc R . .
H12B H 0.4082 0.7113 0.2113 0.329 Uiso 1 1 calc R . .
H12C H 0.3570 0.6966 0.2526 0.329 Uiso 1 1 calc R . .
C13A C 0.3838(8) 0.5275(4) 0.3218(3) 0.100(3) Uiso 1 1 d . . .
H13A H 0.3495 0.5004 0.3368 0.120 Uiso 1 1 calc R . .
H13B H 0.3256 0.5539 0.3164 0.120 Uiso 1 1 calc R . .
C14A C 0.4926(11) 0.5504(5) 0.3504(4) 0.159(5) Uiso 1 1 d . . .
H14A H 0.5339 0.5238 0.3667 0.191 Uiso 1 1 calc R . .
H14B H 0.5462 0.5671 0.3338 0.191 Uiso 1 1 calc R . .
C15A C 0.4386 0.5887 0.3784 0.273(10) Uiso 1 1 d . . .
H15A H 0.3549 0.5874 0.3715 0.327 Uiso 1 1 calc R . .
H15B H 0.4636 0.6224 0.3708 0.327 Uiso 1 1 calc R . .
C16A C 0.4628 0.5844 0.4274 0.77(4) Uiso 1 1 d . . .
H16A H 0.4072 0.5617 0.4375 1.154 Uiso 1 1 calc R . .
H16B H 0.4560 0.6175 0.4396 1.154 Uiso 1 1 calc R . .
H16C H 0.5400 0.5715 0.4347 1.154 Uiso 1 1 calc R . .
N2A N 0.5795(9) 0.2672(4) 0.0111(3) 0.122(3) Uiso 1 1 d . . .
C17A C 0.6755(11) 0.2549(5) 0.0470(4) 0.142(5) Uiso 1 1 d . . .
H17A H 0.7167 0.2243 0.0405 0.170 Uiso 1 1 calc R . .
H17B H 0.7312 0.2827 0.0502 0.170 Uiso 1 1 calc R . .
C18A C 0.6220(12) 0.2475(5) 0.0870(4) 0.163(5) Uiso 1 1 d . . .
H18A H 0.5695 0.2186 0.0846 0.195 Uiso 1 1 calc R . .
H18B H 0.5781 0.2775 0.0931 0.195 Uiso 1 1 calc R . .
C19A C 0.7198(15) 0.2382(6) 0.1213(5) 0.209(7) Uiso 1 1 d . . .
H19A H 0.7696 0.2111 0.1130 0.251 Uiso 1 1 calc R . .
H19B H 0.7666 0.2688 0.1255 0.251 Uiso 1 1 calc R . .
C20A C 0.6723(14) 0.2234(6) 0.1624(5) 0.211(7) Uiso 1 1 d . . .
H20A H 0.6007 0.2049 0.1565 0.316 Uiso 1 1 calc R . .
H20B H 0.6585 0.2536 0.1777 0.316 Uiso 1 1 calc R . .
H20C H 0.7283 0.2024 0.1784 0.316 Uiso 1 1 calc R . .
C21A C 0.5079(10) 0.2224(4) 0.0026(4) 0.121(4) Uiso 1 1 d . . .
H21A H 0.4506 0.2310 -0.0204 0.146 Uiso 1 1 calc R . .
H21B H 0.4656 0.2173 0.0265 0.146 Uiso 1 1 calc R . .
C22A C 0.5556(12) 0.1744(5) -0.0068(4) 0.159(5) Uiso 1 1 d . . .
H22A H 0.6009 0.1797 -0.0300 0.191 Uiso 1 1 calc R . .
H22B H 0.6102 0.1649 0.0167 0.191 Uiso 1 1 calc R . .
C23A C 0.4825(15) 0.1315(7) -0.0168(5) 0.212(7) Uiso 1 1 d . . .
H23A H 0.4446 0.1239 0.0078 0.255 Uiso 1 1 calc R . .
H23B H 0.4219 0.1427 -0.0378 0.255 Uiso 1 1 calc R . .
C24A C 0.5249(16) 0.0837(7) -0.0310(6) 0.252(9) Uiso 1 1 d . . .
H24A H 0.5547 0.0886 -0.0572 0.378 Uiso 1 1 calc R . .
H24B H 0.4623 0.0595 -0.0341 0.378 Uiso 1 1 calc R . .
H24C H 0.5859 0.0712 -0.0112 0.378 Uiso 1 1 calc R . .
C25A C 0.6527(11) 0.2740(5) -0.0263(4) 0.149(5) Uiso 1 1 d . . .
H25A H 0.7017 0.3039 -0.0218 0.178 Uiso 1 1 calc R . .
H25B H 0.7030 0.2447 -0.0280 0.178 Uiso 1 1 calc R . .
C26A C 0.5730(12) 0.2800(5) -0.0684(4) 0.162(5) Uiso 1 1 d . . .
H26A H 0.5135 0.3052 -0.0649 0.194 Uiso 1 1 calc R . .
H26B H 0.5342 0.2479 -0.0752 0.194 Uiso 1 1 calc R . .
C27A C 0.6406(16) 0.2963(7) -0.1054(6) 0.235(8) Uiso 1 1 d . . .
H27A H 0.7164 0.2801 -0.1034 0.282 Uiso 1 1 calc R . .
H27B H 0.5975 0.2869 -0.1316 0.282 Uiso 1 1 calc R . .
C28A C 0.6540(17) 0.3549(7) -0.1021(6) 0.271(10) Uiso 1 1 d . . .
H28A H 0.6366 0.3698 -0.1291 0.407 Uiso 1 1 calc R . .
H28B H 0.7324 0.3632 -0.0915 0.407 Uiso 1 1 calc R . .
H28C H 0.6012 0.3680 -0.0838 0.407 Uiso 1 1 calc R . .
C29A C 0.5130(10) 0.3121(4) 0.0180(4) 0.122(4) Uiso 1 1 d . . .
H29A H 0.4611 0.3036 0.0386 0.146 Uiso 1 1 calc R . .
H29B H 0.4645 0.3193 -0.0076 0.146 Uiso 1 1 calc R . .
C30A C 0.5753(12) 0.3621(6) 0.0321(5) 0.170(6) Uiso 1 1 d . . .
H30A H 0.5957 0.3591 0.0618 0.204 Uiso 1 1 calc R . .
H30B H 0.6481 0.3625 0.0198 0.204 Uiso 1 1 calc R . .
C31A C 0.5247(16) 0.4121(7) 0.0251(6) 0.229(8) Uiso 1 1 d . . .
H31A H 0.4425 0.4106 0.0288 0.275 Uiso 1 1 calc R . .
H31B H 0.5616 0.4356 0.0455 0.275 Uiso 1 1 calc R . .
C32A C 0.538(2) 0.4305(9) -0.0153(8) 0.375(15) Uiso 1 1 d . . .
H32A H 0.4717 0.4507 -0.0251 0.562 Uiso 1 1 calc R . .
H32B H 0.5445 0.4022 -0.0337 0.562 Uiso 1 1 calc R . .
H32C H 0.6073 0.4509 -0.0144 0.562 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 0.0000 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
_geom_angle_publ_flag
C6 N1 C8 108.6(6) . . ?
C6 N1 H1 125.7 . . ?
C8 N1 H1 125.7 . . ?
C14 N2 C1 126.4(6) . . ?
C14 N2 H2 116.8 . . ?
C1 N2 H2 116.8 . . ?
C14 N3 C25 126.5(7) . . ?
C14 N3 H3 116.7 . . ?
C25 N3 H3 116.7 . . ?
C13 N4 C9 127.7(7) . . ?
C13 N4 H4 116.1 . . ?
C9 N4 H4 116.1 . . ?
C13 N5 C15 124.2(7) . . ?
C13 N5 H5 117.9 . . ?
C15 N5 H5 117.9 . . ?
C2 C1 N2 123.9(7) . . ?
C2 C1 C6 117.3(7) . . ?
N2 C1 C6 118.7(6) . . ?
C1 C2 C3 119.7(7) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 124.5(7) . . ?
C4 C3 Cl2 119.2(6) . . ?
C2 C3 Cl2 116.3(6) . . ?
C3 C4 C5 117.1(7) . . ?
C3 C4 H4A 121.5 . . ?
C5 C4 H4A 121.5 . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 C7 133.7(7) . . ?
C6 C5 C7 105.6(6) . . ?
N1 C6 C1 130.0(7) . . ?
N1 C6 C5 109.4(6) . . ?
C1 C6 C5 120.7(6) . . ?
C8 C7 C12 121.3(7) . . ?
C8 C7 C5 106.7(6) . . ?
C12 C7 C5 131.9(6) . . ?
C7 C8 N1 109.7(6) . . ?
C7 C8 C9 121.7(7) . . ?
N1 C8 C9 128.6(7) . . ?
C10 C9 N4 125.5(7) . . ?
C10 C9 C8 116.8(7) . . ?
N4 C9 C8 117.7(7) . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C12 C11 C10 123.8(7) . . ?
C12 C11 Cl1 118.7(6) . . ?
C10 C11 Cl1 117.4(6) . . ?
C11 C12 C7 115.7(6) . . ?
C11 C12 H12 122.2 . . ?
C7 C12 H12 122.1 . . ?
O1 C13 N4 125.3(8) . . ?
O1 C13 N5 124.0(7) . . ?
N4 C13 N5 110.7(7) . . ?
O2 C14 N3 124.0(8) . . ?
O2 C14 N2 124.9(7) . . ?
N3 C14 N2 111.1(7) . . ?
C24 C15 C16 121.4(8) . . ?
C24 C15 N5 121.1(8) . . ?
C16 C15 N5 117.4(8) . . ?
C17 C16 C15 123.4(9) . . ?
C17 C16 C21 119.4(9) . . ?
C15 C16 C21 117.2(9) . . ?
C18 C17 C16 120.7(10) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 117.9(11) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
C20 C19 C18 122.0(11) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 120.1(13) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.3(12) . . ?
C22 C21 C16 119.9(9) . . ?
C20 C21 C16 119.9(12) . . ?
C23 C22 C21 121.9(10) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 120.9(10) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C15 C24 C23 118.7(9) . . ?
C15 C24 H24 120.6 . . ?
C23 C24 H24 120.7 . . ?
C34 C25 N3 122.1(8) . . ?
C34 C25 C26 120.8(8) . . ?
N3 C25 C26 117.1(7) . . ?
C27 C26 C31 118.6(8) . . ?
C27 C26 C25 122.7(8) . . ?
C31 C26 C25 118.7(8) . . ?
C28 C27 C26 118.7(9) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 122.3(10) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 120.0(10) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.3(10) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 122.5(9) . . ?
C30 C31 C26 119.1(9) . . ?
C32 C31 C26 118.5(9) . . ?
C33 C32 C31 121.4(9) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 122.2(9) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C25 C34 C33 118.4(9) . . ?
C25 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C46 N6 C35 109.1(6) . . ?
C46 N6 H6 125.5 . . ?
C35 N6 H6 125.5 . . ?
C47 N7 C36 124.0(6) . . ?
C47 N7 H7 118.0 . . ?
C36 N7 H7 118.0 . . ?
C47 N8 C48 125.4(7) . . ?
C47 N8 H8 117.3 . . ?
C48 N8 H8 117.3 . . ?
C58 N9 C45 125.3(6) . . ?
C58 N9 H9 117.4 . . ?
C45 N9 H9 117.4 . . ?
C58 N10 C59 125.1(7) . . ?
C58 N10 H10 117.4 . . ?
C59 N10 H10 117.4 . . ?
N6 C35 C40 108.2(6) . . ?
N6 C35 C36 129.7(6) . . ?
C40 C35 C36 122.1(7) . . ?
C37 C36 C35 116.4(7) . . ?
C37 C36 N7 126.3(7) . . ?
C35 C36 N7 117.3(7) . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 124.2(7) . . ?
C39 C38 Cl4 119.5(6) . . ?
C37 C38 Cl4 116.2(7) . . ?
C38 C39 C40 117.0(7) . . ?
C38 C39 H39 121.5 . . ?
C40 C39 H39 121.5 . . ?
C39 C40 C35 119.9(7) . . ?
C39 C40 C41 132.7(7) . . ?
C35 C40 C41 107.3(6) . . ?
C42 C41 C46 120.1(7) . . ?
C42 C41 C40 132.9(7) . . ?
C46 C41 C40 107.0(6) . . ?
C43 C42 C41 117.5(7) . . ?
C43 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C42 C43 C44 122.5(7) . . ?
C42 C43 Cl3 120.1(6) . . ?
C44 C43 Cl3 117.4(6) . . ?
C45 C44 C43 122.0(7) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 N9 126.1(7) . . ?
C44 C45 C46 115.5(7) . . ?
N9 C45 C46 118.3(6) . . ?
N6 C46 C41 108.4(6) . . ?
N6 C46 C45 129.2(6) . . ?
C41 C46 C45 122.3(7) . . ?
O3 C47 N7 126.0(7) . . ?
O3 C47 N8 123.8(7) . . ?
N7 C47 N8 110.2(7) . . ?
C57 C48 N8 121.4(7) . . ?
C57 C48 C49 120.3(8) . . ?
N8 C48 C49 118.4(7) . . ?
C50 C49 C54 118.0(8) . . ?
C50 C49 C48 123.6(8) . . ?
C54 C49 C48 118.4(8) . . ?
C51 C50 C49 121.8(8) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C52 119.0(10) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 120.5(10) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 122.9(10) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 H53 118.6 . . ?
C55 C54 C53 122.8(10) . . ?
C55 C54 C49 119.4(9) . . ?
C53 C54 C49 117.8(10) . . ?
C56 C55 C54 121.6(9) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 120.8(9) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C48 C57 C56 119.3(8) . . ?
C48 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
O4 C58 N10 124.6(7) . . ?
O4 C58 N9 124.1(7) . . ?
N10 C58 N9 111.3(7) . . ?
C68 C59 C60 120.3(8) . . ?
C68 C59 N10 122.1(8) . . ?
C60 C59 N10 117.6(7) . . ?
C61 C60 C59 122.5(8) . . ?
C61 C60 C65 119.6(9) . . ?
C59 C60 C65 117.9(8) . . ?
C62 C61 C60 120.5(10) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 119.9(11) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.7(11) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 121.0(10) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C66 C65 C60 119.2(9) . . ?
C66 C65 C64 122.5(10) . . ?
C60 C65 C64 118.3(9) . . ?
C67 C66 C65 121.0(10) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C66 C67 C68 121.6(10) . . ?
C66 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C59 C68 C67 120.0(9) . . ?
C59 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
O1G C1G O2G 125.3(8) . . ?
O1G C1G C2G 117.8(8) . . ?
O2G C1G C2G 116.8(8) . . ?
C1G C2G H2G1 109.5 . . ?
C1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
C1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
O4G C3G O3G 125.1(9) . . ?
O4G C3G C4G 118.4(10) . . ?
O3G C3G C4G 116.4(9) . . ?
C3G C4G H4G1 109.5 . . ?
C3G C4G H4G2 109.5 . . ?
H4G1 C4G H4G2 109.5 . . ?
C3G C4G H4G3 109.5 . . ?
H4G1 C4G H4G3 109.5 . . ?
H4G2 C4G H4G3 109.5 . . ?
C9A N1A C1A 107.3(8) . . ?
C9A N1A C13A 111.8(8) . . ?
C1A N1A C13A 112.6(8) . . ?
C9A N1A C5A 112.7(8) . . ?
C1A N1A C5A 109.4(7) . . ?
C13A N1A C5A 103.1(7) . . ?
C2A C1A N1A 118.3(9) . . ?
C2A C1A H1A1 107.7 . . ?
N1A C1A H1A1 107.7 . . ?
C2A C1A H1A2 107.7 . . ?
N1A C1A H1A2 107.8 . . ?
H1A1 C1A H1A2 107.1 . . ?
C1A C2A C3A 110.5(10) . . ?
C1A C2A H2A1 109.5 . . ?
C3A C2A H2A1 109.6 . . ?
C1A C2A H2A2 109.5 . . ?
C3A C2A H2A2 109.6 . . ?
H2A1 C2A H2A2 108.1 . . ?
C4A C3A C2A 110.2(12) . . ?
C4A C3A H3A1 109.7 . . ?
C2A C3A H3A1 109.6 . . ?
C4A C3A H3A2 109.5 . . ?
C2A C3A H3A2 109.6 . . ?
H3A1 C3A H3A2 108.1 . . ?
C3A C4A H4A1 109.6 . . ?
C3A C4A H4A2 109.4 . . ?
H4A1 C4A H4A2 109.4 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.4 . . ?
H4A2 C4A H4A3 109.4 . . ?
C6A C5A N1A 114.6(8) . . ?
C6A C5A H5A1 108.6 . . ?
N1A C5A H5A1 108.6 . . ?
C6A C5A H5A2 108.6 . . ?
N1A C5A H5A2 108.6 . . ?
H5A1 C5A H5A2 107.6 . . ?
C5A C6A C7A 109.6(9) . . ?
C5A C6A H6A1 109.8 . . ?
C7A C6A H6A1 109.8 . . ?
C5A C6A H6A2 109.7 . . ?
C7A C6A H6A2 109.7 . . ?
H6A1 C6A H6A2 108.2 . . ?
C8A C7A C6A 109.7(11) . . ?
C8A C7A H7A1 109.7 . . ?
C6A C7A H7A1 109.7 . . ?
C8A C7A H7A2 109.8 . . ?
C6A C7A H7A2 109.7 . . ?
H7A1 C7A H7A2 108.2 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.4 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N1A C9A C10A 117.6(10) . . ?
N1A C9A H9A1 107.9 . . ?
C10A C9A H9A1 107.9 . . ?
N1A C9A H9A2 108.0 . . ?
C10A C9A H9A2 107.9 . . ?
H9A1 C9A H9A2 107.2 . . ?
C11A C10A C9A 113.9(12) . . ?
C11A C10A H10B 108.8 . . ?
C9A C10A H10B 108.8 . . ?
C11A C10A H10C 108.7 . . ?
C9A C10A H10C 108.7 . . ?
H10B C10A H10C 107.6 . . ?
C10A C11A C12A 114.6(13) . . ?
C10A C11A H11A 108.6 . . ?
C12A C11A H11A 108.6 . . ?
C10A C11A H11B 108.7 . . ?
C12A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.4 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N1A C13A C14A 114.0(9) . . ?
N1A C13A H13A 108.7 . . ?
C14A C13A H13A 108.8 . . ?
N1A C13A H13B 108.7 . . ?
C14A C13A H13B 108.8 . . ?
H13A C13A H13B 107.6 . . ?
C15A C14A C13A 104.3(8) . . ?
C15A C14A H14A 110.9 . . ?
C13A C14A H14A 110.8 . . ?
C15A C14A H14B 110.9 . . ?
C13A C14A H14B 110.9 . . ?
H14A C14A H14B 108.9 . . ?
C14A C15A C16A 120.5(5) . . ?
C14A C15A H15A 107.3 . . ?
C16A C15A H15A 107.2 . . ?
C14A C15A H15B 107.2 . . ?
C16A C15A H15B 107.2 . . ?
H15A C15A H15B 106.8 . . ?
C15A C16A H16A 112.1 . . ?
C15A C16A H16B 112.1 . . ?
H16A C16A H16B 106.7 . . ?
C15A C16A H16C 112.1 . . ?
H16A C16A H16C 106.7 . . ?
H16B C16A H16C 106.7 . . ?
C29A N2A C21A 113.2(10) . . ?
C29A N2A C17A 113.8(10) . . ?
C21A N2A C17A 108.8(9) . . ?
C29A N2A C25A 111.6(10) . . ?
C21A N2A C25A 106.9(9) . . ?
C17A N2A C25A 101.8(9) . . ?
C18A C17A N2A 110.2(11) . . ?
C18A C17A H17A 109.7 . . ?
N2A C17A H17A 109.7 . . ?
C18A C17A H17B 109.5 . . ?
N2A C17A H17B 109.6 . . ?
H17A C17A H17B 108.1 . . ?
C17A C18A C19A 108.1(12) . . ?
C17A C18A H18A 110.0 . . ?
C19A C18A H18A 110.0 . . ?
C17A C18A H18B 110.2 . . ?
C19A C18A H18B 110.2 . . ?
H18A C18A H18B 108.4 . . ?
C20A C19A C18A 111.6(14) . . ?
C20A C19A H19A 109.4 . . ?
C18A C19A H19A 109.4 . . ?
C20A C19A H19B 109.2 . . ?
C18A C19A H19B 109.2 . . ?
H19A C19A H19B 108.0 . . ?
C19A C20A H20A 109.4 . . ?
C19A C20A H20B 109.6 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N2A C21A C22A 122.4(11) . . ?
N2A C21A H21A 106.8 . . ?
C22A C21A H21A 106.9 . . ?
N2A C21A H21B 106.7 . . ?
C22A C21A H21B 106.6 . . ?
H21A C21A H21B 106.6 . . ?
C23A C22A C21A 121.1(14) . . ?
C23A C22A H22A 107.0 . . ?
C21A C22A H22A 106.9 . . ?
C23A C22A H22B 107.1 . . ?
C21A C22A H22B 107.1 . . ?
H22A C22A H22B 106.8 . . ?
C24A C23A C22A 123.3(16) . . ?
C24A C23A H23A 106.5 . . ?
C22A C23A H23A 106.5 . . ?
C24A C23A H23B 106.4 . . ?
C22A C23A H23B 106.6 . . ?
H23A C23A H23B 106.5 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.6 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.3 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A N2A 111.9(11) . . ?
C26A C25A H25A 109.3 . . ?
N2A C25A H25A 109.2 . . ?
C26A C25A H25B 109.2 . . ?
N2A C25A H25B 109.3 . . ?
H25A C25A H25B 107.9 . . ?
C25A C26A C27A 113.7(13) . . ?
C25A C26A H26A 108.8 . . ?
C27A C26A H26A 108.8 . . ?
C25A C26A H26B 108.9 . . ?
C27A C26A H26B 108.8 . . ?
H26A C26A H26B 107.7 . . ?
C28A C27A C26A 106.0(15) . . ?
C28A C27A H27A 110.5 . . ?
C26A C27A H27A 110.5 . . ?
C28A C27A H27B 110.6 . . ?
C26A C27A H27B 110.6 . . ?
H27A C27A H27B 108.7 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.4 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
N2A C29A C30A 120.4(11) . . ?
N2A C29A H29A 107.2 . . ?
C30A C29A H29A 107.2 . . ?
N2A C29A H29B 107.2 . . ?
C30A C29A H29B 107.3 . . ?
H29A C29A H29B 106.9 . . ?
C31A C30A C29A 124.0(14) . . ?
C31A C30A H30A 106.4 . . ?
C29A C30A H30A 106.3 . . ?
C31A C30A H30B 106.4 . . ?
C29A C30A H30B 106.3 . . ?
H30A C30A H30B 106.4 . . ?
C32A C31A C30A 111.8(19) . . ?
C32A C31A H31A 109.1 . . ?
C30A C31A H31A 109.3 . . ?
C32A C31A H31B 109.5 . . ?
C30A C31A H31B 109.1 . . ?
H31A C31A H31B 107.9 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.6 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.3 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
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
Cl1 C11 1.739(7) . ?
Cl2 C3 1.745(7) . ?
O1 C13 1.205(8) . ?
O2 C14 1.190(8) . ?
N1 C6 1.375(8) . ?
N1 C8 1.388(8) . ?
N1 H1 0.8600 . ?
N2 C14 1.372(9) . ?
N2 C1 1.404(8) . ?
N2 H2 0.8600 . ?
N3 C14 1.371(9) . ?
N3 C25 1.407(9) . ?
N3 H3 0.8600 . ?
N4 C13 1.366(9) . ?
N4 C9 1.392(8) . ?
N4 H4 0.8600 . ?
N5 C13 1.370(9) . ?
N5 C15 1.420(9) . ?
N5 H5 0.8600 . ?
C1 C2 1.390(9) . ?
C1 C6 1.408(9) . ?
C2 C3 1.381(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.349(10) . ?
C4 C5 1.385(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.411(9) . ?
C5 C7 1.468(9) . ?
C7 C8 1.380(9) . ?
C7 C12 1.407(9) . ?
C8 C9 1.415(9) . ?
C9 C10 1.364(9) . ?
C10 C11 1.402(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.363(9) . ?
C12 H12 0.9300 . ?
C15 C24 1.354(11) . ?
C15 C16 1.432(10) . ?
C16 C17 1.386(11) . ?
C16 C21 1.430(12) . ?
C17 C18 1.393(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.344(13) . ?
C22 C23 1.358(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.408(11) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C34 1.350(10) . ?
C25 C26 1.455(10) . ?
C26 C27 1.395(11) . ?
C26 C31 1.432(11) . ?
C27 C28 1.350(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.402(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.305(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.407(12) . ?
C32 C33 1.330(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.450(11) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
Cl3 C43 1.748(7) . ?
Cl4 C38 1.748(8) . ?
O3 C47 1.201(8) . ?
O4 C58 1.207(8) . ?
N6 C46 1.376(8) . ?
N6 C35 1.382(8) . ?
N6 H6 0.8600 . ?
N7 C47 1.367(8) . ?
N7 C36 1.410(8) . ?
N7 H7 0.8600 . ?
N8 C47 1.390(8) . ?
N8 C48 1.404(9) . ?
N8 H8 0.8600 . ?
N9 C58 1.381(9) . ?
N9 C45 1.377(8) . ?
N9 H9 0.8600 . ?
N10 C58 1.367(9) . ?
N10 C59 1.413(8) . ?
N10 H10 0.8600 . ?
C35 C40 1.404(9) . ?
C35 C36 1.412(9) . ?
C36 C37 1.395(9) . ?
C37 C38 1.383(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.359(10) . ?
C39 C40 1.400(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.418(9) . ?
C41 C42 1.383(10) . ?
C41 C46 1.406(9) . ?
C42 C43 1.375(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(10) . ?
C44 C45 1.372(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.416(9) . ?
C48 C57 1.358(10) . ?
C48 C49 1.429(10) . ?
C49 C50 1.398(10) . ?
C49 C54 1.398(11) . ?
C50 C51 1.360(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(12) . ?
C51 H51 0.9300 . ?
C52 C53 1.296(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.414(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.386(12) . ?
C55 C56 1.326(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.412(11) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C59 C68 1.384(10) . ?
C59 C60 1.420(10) . ?
C60 C61 1.369(11) . ?
C60 C65 1.420(11) . ?
C61 C62 1.352(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.412(13) . ?
C62 H62 0.9300 . ?
C63 C64 1.318(13) . ?
C63 H63 0.9300 . ?
C64 C65 1.397(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.416(12) . ?
C66 C67 1.324(12) . ?
C66 H66 0.9300 . ?
C67 C68 1.390(11) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
O1G C1G 1.238(9) . ?
O2G C1G 1.242(9) . ?
C1G C2G 1.540(10) . ?
C2G H2G1 0.9600 . ?
C2G H2G2 0.9600 . ?
C2G H2G3 0.9600 . ?
O3G C3G 1.234(10) . ?
O4G C3G 1.197(9) . ?
C3G C4G 1.510(11) . ?
C4G H4G1 0.9600 . ?
C4G H4G2 0.9600 . ?
C4G H4G3 0.9600 . ?
N1A C9A 1.468(11) . ?
N1A C1A 1.511(11) . ?
N1A C13A 1.494(11) . ?
N1A C5A 1.528(10) . ?
C1A C2A 1.517(12) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C3A 1.507(14) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.533(17) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9604 . ?
C4A H4A2 0.9604 . ?
C4A H4A3 0.9604 . ?
C5A C6A 1.542(12) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A C7A 1.563(13) . ?
C6A H6A1 0.9700 . ?
C6A H6A2 0.9700 . ?
C7A C8A 1.433(14) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C9A C10A 1.497(13) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.515(15) . ?
C10A H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C11A C12A 1.513(16) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A C14A 1.598(14) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.534(13) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A C16A 1.5876 . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A H16A 0.9886 . ?
C16A H16B 0.9886 . ?
C16A H16C 0.9886 . ?
N2A C29A 1.439(12) . ?
N2A C21A 1.446(12) . ?
N2A C17A 1.553(13) . ?
N2A C25A 1.564(14) . ?
C17A C18A 1.507(15) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A C19A 1.518(17) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19A C20A 1.545(18) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C21A C22A 1.423(14) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A C23A 1.425(17) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A C24A 1.441(19) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A C26A 1.570(15) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C26A C27A 1.560(18) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A C28A 1.55(2) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A H28A 0.9602 . ?
C28A H28B 0.9602 . ?
C28A H28C 0.9602 . ?
C29A C30A 1.544(14) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A C31A 1.444(18) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C31A C32A 1.42(3) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C32A H32A 0.9601 . ?
C32A H32B 0.9601 . ?
C32A H32C 0.9601 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N2 C1 C2 -10.1(11) . . . . ?
C14 N2 C1 C6 174.8(7) . . . . ?
N2 C1 C2 C3 -177.9(7) . . . . ?
C6 C1 C2 C3 -2.7(10) . . . . ?
C1 C2 C3 C4 1.6(12) . . . . ?
C1 C2 C3 Cl2 -179.7(6) . . . . ?
C2 C3 C4 C5 0.0(12) . . . . ?
Cl2 C3 C4 C5 -178.6(5) . . . . ?
C3 C4 C5 C6 -0.3(11) . . . . ?
C3 C4 C5 C7 178.2(8) . . . . ?
C8 N1 C6 C1 178.7(7) . . . . ?
C8 N1 C6 C5 -2.4(8) . . . . ?
C2 C1 C6 N1 -178.7(7) . . . . ?
N2 C1 C6 N1 -3.3(11) . . . . ?
C2 C1 C6 C5 2.4(10) . . . . ?
N2 C1 C6 C5 177.9(6) . . . . ?
C4 C5 C6 N1 -180.0(6) . . . . ?
C7 C5 C6 N1 1.1(7) . . . . ?
C4 C5 C6 C1 -0.9(10) . . . . ?
C7 C5 C6 C1 -179.8(6) . . . . ?
C4 C5 C7 C8 -178.2(8) . . . . ?
C6 C5 C7 C8 0.5(8) . . . . ?
C4 C5 C7 C12 0.1(14) . . . . ?
C6 C5 C7 C12 178.8(7) . . . . ?
C12 C7 C8 N1 179.6(6) . . . . ?
C5 C7 C8 N1 -1.9(8) . . . . ?
C12 C7 C8 C9 0.7(11) . . . . ?
C5 C7 C8 C9 179.2(6) . . . . ?
C6 N1 C8 C7 2.7(8) . . . . ?
C6 N1 C8 C9 -178.6(7) . . . . ?
C13 N4 C9 C10 -8.5(12) . . . . ?
C13 N4 C9 C8 171.2(7) . . . . ?
C7 C8 C9 C10 -0.4(10) . . . . ?
N1 C8 C9 C10 -179.0(7) . . . . ?
C7 C8 C9 N4 179.9(6) . . . . ?
N1 C8 C9 N4 1.3(11) . . . . ?
N4 C9 C10 C11 -178.9(7) . . . . ?
C8 C9 C10 C11 1.4(11) . . . . ?
C9 C10 C11 C12 -2.9(12) . . . . ?
C9 C10 C11 Cl1 179.9(6) . . . . ?
C10 C11 C12 C7 3.0(12) . . . . ?
Cl1 C11 C12 C7 -179.8(5) . . . . ?
C8 C7 C12 C11 -1.9(11) . . . . ?
C5 C7 C12 C11 180.0(7) . . . . ?
C9 N4 C13 O1 3.6(13) . . . . ?
C9 N4 C13 N5 -175.6(7) . . . . ?
C15 N5 C13 O1 -10.5(13) . . . . ?
C15 N5 C13 N4 168.7(7) . . . . ?
C25 N3 C14 O2 14.2(13) . . . . ?
C25 N3 C14 N2 -165.2(7) . . . . ?
C1 N2 C14 O2 -7.0(13) . . . . ?
C1 N2 C14 N3 172.4(6) . . . . ?
C13 N5 C15 C24 -39.5(12) . . . . ?
C13 N5 C15 C16 145.1(8) . . . . ?
C24 C15 C16 C17 179.8(8) . . . . ?
N5 C15 C16 C17 -4.8(12) . . . . ?
C24 C15 C16 C21 0.9(12) . . . . ?
N5 C15 C16 C21 176.3(7) . . . . ?
C15 C16 C17 C18 -178.1(8) . . . . ?
C21 C16 C17 C18 0.8(13) . . . . ?
C16 C17 C18 C19 0.1(14) . . . . ?
C17 C18 C19 C20 -1.0(18) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C20 C21 C22 178.8(12) . . . . ?
C19 C20 C21 C16 0.1(18) . . . . ?
C17 C16 C21 C22 -179.6(10) . . . . ?
C15 C16 C21 C22 -0.7(14) . . . . ?
C17 C16 C21 C20 -0.9(14) . . . . ?
C15 C16 C21 C20 178.0(9) . . . . ?
C20 C21 C22 C23 -178.0(11) . . . . ?
C16 C21 C22 C23 0.8(17) . . . . ?
C21 C22 C23 C24 -0.9(18) . . . . ?
C16 C15 C24 C23 -1.0(13) . . . . ?
N5 C15 C24 C23 -176.3(8) . . . . ?
C22 C23 C24 C15 1.1(16) . . . . ?
C14 N3 C25 C34 -15.3(13) . . . . ?
C14 N3 C25 C26 163.6(7) . . . . ?
C34 C25 C26 C27 -178.0(9) . . . . ?
N3 C25 C26 C27 3.0(12) . . . . ?
C34 C25 C26 C31 3.0(12) . . . . ?
N3 C25 C26 C31 -176.0(7) . . . . ?
C31 C26 C27 C28 0.1(14) . . . . ?
C25 C26 C27 C28 -179.0(9) . . . . ?
C26 C27 C28 C29 0.3(17) . . . . ?
C27 C28 C29 C30 0.1(18) . . . . ?
C28 C29 C30 C31 -0.9(17) . . . . ?
C29 C30 C31 C32 -178.6(10) . . . . ?
C29 C30 C31 C26 1.2(15) . . . . ?
C27 C26 C31 C30 -0.8(12) . . . . ?
C25 C26 C31 C30 178.3(8) . . . . ?
C27 C26 C31 C32 179.1(8) . . . . ?
C25 C26 C31 C32 -1.9(12) . . . . ?
C30 C31 C32 C33 179.2(9) . . . . ?
C26 C31 C32 C33 -0.6(14) . . . . ?
C31 C32 C33 C34 2.1(15) . . . . ?
N3 C25 C34 C33 177.3(7) . . . . ?
C26 C25 C34 C33 -1.6(13) . . . . ?
C32 C33 C34 C25 -1.0(14) . . . . ?
C46 N6 C35 C40 1.7(8) . . . . ?
C46 N6 C35 C36 -179.4(7) . . . . ?
N6 C35 C36 C37 -178.6(7) . . . . ?
C40 C35 C36 C37 0.2(11) . . . . ?
N6 C35 C36 N7 0.4(11) . . . . ?
C40 C35 C36 N7 179.2(6) . . . . ?
C47 N7 C36 C37 23.6(11) . . . . ?
C47 N7 C36 C35 -155.4(7) . . . . ?
C35 C36 C37 C38 1.0(11) . . . . ?
N7 C36 C37 C38 -177.9(7) . . . . ?
C36 C37 C38 C39 -3.7(13) . . . . ?
C36 C37 C38 Cl4 178.9(6) . . . . ?
C37 C38 C39 C40 4.8(13) . . . . ?
Cl4 C38 C39 C40 -177.9(6) . . . . ?
C38 C39 C40 C35 -3.3(12) . . . . ?
C38 C39 C40 C41 179.9(8) . . . . ?
N6 C35 C40 C39 -180.0(7) . . . . ?
C36 C35 C40 C39 1.0(11) . . . . ?
N6 C35 C40 C41 -2.4(8) . . . . ?
C36 C35 C40 C41 178.6(7) . . . . ?
C39 C40 C41 C42 -2.8(16) . . . . ?
C35 C40 C41 C42 -179.9(9) . . . . ?
C39 C40 C41 C46 179.3(8) . . . . ?
C35 C40 C41 C46 2.2(8) . . . . ?
C46 C41 C42 C43 -1.3(12) . . . . ?
C40 C41 C42 C43 -178.9(8) . . . . ?
C41 C42 C43 C44 -1.3(13) . . . . ?
C41 C42 C43 Cl3 -179.8(6) . . . . ?
C42 C43 C44 C45 3.1(13) . . . . ?
Cl3 C43 C44 C45 -178.3(6) . . . . ?
C43 C44 C45 N9 179.3(7) . . . . ?
C43 C44 C45 C46 -2.1(11) . . . . ?
C58 N9 C45 C44 -15.7(11) . . . . ?
C58 N9 C45 C46 165.6(7) . . . . ?
C35 N6 C46 C41 -0.3(8) . . . . ?
C35 N6 C46 C45 177.9(7) . . . . ?
C42 C41 C46 N6 -179.4(7) . . . . ?
C40 C41 C46 N6 -1.2(8) . . . . ?
C42 C41 C46 C45 2.2(11) . . . . ?
C40 C41 C46 C45 -179.5(7) . . . . ?
C44 C45 C46 N6 -178.5(7) . . . . ?
N9 C45 C46 N6 0.3(11) . . . . ?
C44 C45 C46 C41 -0.5(10) . . . . ?
N9 C45 C46 C41 178.2(6) . . . . ?
C36 N7 C47 O3 -11.7(12) . . . . ?
C36 N7 C47 N8 166.0(6) . . . . ?
C48 N8 C47 O3 5.5(11) . . . . ?
C48 N8 C47 N7 -172.3(7) . . . . ?
C47 N8 C48 C57 -33.2(12) . . . . ?
C47 N8 C48 C49 148.2(7) . . . . ?
C57 C48 C49 C50 179.1(8) . . . . ?
N8 C48 C49 C50 -2.2(12) . . . . ?
C57 C48 C49 C54 -0.9(12) . . . . ?
N8 C48 C49 C54 177.7(7) . . . . ?
C54 C49 C50 C51 -1.1(13) . . . . ?
C48 C49 C50 C51 178.9(8) . . . . ?
C49 C50 C51 C52 -0.5(15) . . . . ?
C50 C51 C52 C53 1.9(19) . . . . ?
C51 C52 C53 C54 -2(2) . . . . ?
C52 C53 C54 C55 -179.0(13) . . . . ?
C52 C53 C54 C49 0.1(19) . . . . ?
C50 C49 C54 C55 -179.6(9) . . . . ?
C48 C49 C54 C55 0.5(14) . . . . ?
C50 C49 C54 C53 1.3(14) . . . . ?
C48 C49 C54 C53 -178.6(9) . . . . ?
C53 C54 C55 C56 -178.1(11) . . . . ?
C49 C54 C55 C56 2.8(18) . . . . ?
C54 C55 C56 C57 -5.6(19) . . . . ?
N8 C48 C57 C56 179.8(8) . . . . ?
C49 C48 C57 C56 -1.6(13) . . . . ?
C55 C56 C57 C48 4.9(16) . . . . ?
C59 N10 C58 O4 -2.9(12) . . . . ?
C59 N10 C58 N9 175.7(6) . . . . ?
C45 N9 C58 O4 -2.8(12) . . . . ?
C45 N9 C58 N10 178.6(6) . . . . ?
C58 N10 C59 C68 34.0(11) . . . . ?
C58 N10 C59 C60 -145.5(7) . . . . ?
C68 C59 C60 C61 -178.6(9) . . . . ?
N10 C59 C60 C61 0.9(13) . . . . ?
C68 C59 C60 C65 1.1(12) . . . . ?
N10 C59 C60 C65 -179.3(7) . . . . ?
C59 C60 C61 C62 -179.6(10) . . . . ?
C65 C60 C61 C62 0.6(16) . . . . ?
C60 C61 C62 C63 1.3(19) . . . . ?
C61 C62 C63 C64 -3(2) . . . . ?
C62 C63 C64 C65 3(2) . . . . ?
C61 C60 C65 C66 179.8(9) . . . . ?
C59 C60 C65 C66 0.0(13) . . . . ?
C61 C60 C65 C64 -0.9(14) . . . . ?
C59 C60 C65 C64 179.3(8) . . . . ?
C63 C64 C65 C66 178.5(12) . . . . ?
C63 C64 C65 C60 -0.8(17) . . . . ?
C60 C65 C66 C67 -0.7(15) . . . . ?
C64 C65 C66 C67 -179.9(10) . . . . ?
C65 C66 C67 C68 0.2(16) . . . . ?
C60 C59 C68 C67 -1.6(12) . . . . ?
N10 C59 C68 C67 178.8(8) . . . . ?
C66 C67 C68 C59 1.0(15) . . . . ?
C9A N1A C1A C2A 176.0(9) . . . . ?
C13A N1A C1A C2A 52.6(12) . . . . ?
C5A N1A C1A C2A -61.5(12) . . . . ?
N1A C1A C2A C3A 178.5(9) . . . . ?
C1A C2A C3A C4A 172.9(11) . . . . ?
C9A N1A C5A C6A 60.1(11) . . . . ?
C1A N1A C5A C6A -59.2(11) . . . . ?
C13A N1A C5A C6A -179.3(8) . . . . ?
N1A C5A C6A C7A -177.0(8) . . . . ?
C5A C6A C7A C8A 78.7(13) . . . . ?
C1A N1A C9A C10A 179.2(10) . . . . ?
C13A N1A C9A C10A -56.9(13) . . . . ?
C5A N1A C9A C10A 58.7(13) . . . . ?
N1A C9A C10A C11A 165.4(11) . . . . ?
C9A C10A C11A C12A -167.9(12) . . . . ?
C9A N1A C13A C14A -64.0(11) . . . . ?
C1A N1A C13A C14A 56.9(12) . . . . ?
C5A N1A C13A C14A 174.7(8) . . . . ?
N1A C13A C14A C15A 155.4(8) . . . . ?
C13A C14A C15A C16A 124.5(7) . . . . ?
C29A N2A C17A C18A 59.1(14) . . . . ?
C21A N2A C17A C18A -68.1(13) . . . . ?
C25A N2A C17A C18A 179.3(10) . . . . ?
N2A C17A C18A C19A -177.3(11) . . . . ?
C17A C18A C19A C20A -172.8(12) . . . . ?
C29A N2A C21A C22A 177.3(12) . . . . ?
C17A N2A C21A C22A -55.2(16) . . . . ?
C25A N2A C21A C22A 54.0(15) . . . . ?
N2A C21A C22A C23A -177.4(13) . . . . ?
C21A C22A C23A C24A 172.9(15) . . . . ?
C29A N2A C25A C26A -65.5(13) . . . . ?
C21A N2A C25A C26A 58.7(13) . . . . ?
C17A N2A C25A C26A 172.7(10) . . . . ?
N2A C25A C26A C27A 169.9(12) . . . . ?
C25A C26A C27A C28A -82.6(17) . . . . ?
C21A N2A C29A C30A 173.5(11) . . . . ?
C17A N2A C29A C30A 48.5(16) . . . . ?
C25A N2A C29A C30A -66.0(15) . . . . ?
N2A C29A C30A C31A 155.7(15) . . . . ?
C29A C30A C31A C32A -83(2) . . . . ?
