#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/45/7104510.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_7104510
loop_
_publ_author_name
'Prabhakaran, Panchami'
'Puranik, Vedavati G'
'Chandran, Jima N'
'Rajamohanan, Pattuparampil R'
'Hofmann, Hans-Jörg'
'Sanjayan, Gangadhar J'
_publ_section_title
;
 Novel foldamer structural architecture from cofacial aromatic building
 blocks.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3446
_journal_page_last               3448
_journal_paper_doi               10.1039/b822113h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         '(C46 H46 N6 O8) 0.5(CH2Cl2) 0.25(H2O)'
_chemical_formula_sum            'C46.5 H47.5 Cl N6 O8.25'
_chemical_formula_weight         855.86
_chemical_name_common            'aromaic amide'
_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                92.767(7)
_cell_angle_beta                 109.0280(10)
_cell_angle_gamma                105.108(6)
_cell_formula_units_Z            2
_cell_length_a                   12.0667(8)
_cell_length_b                   14.5063(10)
_cell_length_c                   15.0905(10)
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.554
_cell_measurement_theta_min      2.197
_cell_volume                     2385.0(3)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'SHELXTL, PyMOL and PLATON'
_computing_publication_material  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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega Scan'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18659
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             907
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0804
_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)+(0.1274P)²+0.4665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                3956
_reflns_number_total             6217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822113h.txt
_cod_data_source_block           arppy
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46.50 H47.50 Cl N6 O8.25'
_cod_database_code               7104510
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4760(3) 0.9323(2) 0.3549(3) 0.0872(11) Uani 1 1 d . . .
O2 O 0.6466(3) 0.8833(2) 0.3900(2) 0.0736(9) Uani 1 1 d . . .
O3 O -0.0185(3) 0.4209(2) 0.2280(3) 0.0771(10) Uani 1 1 d . . .
O4 O 0.2977(3) 0.3636(2) 0.2195(3) 0.0785(10) Uani 1 1 d . . .
O5 O 0.4823(4) 0.4536(4) 0.8954(3) 0.1176(16) Uani 1 1 d . . .
O6 O 0.6579(3) 0.4376(3) 0.8814(2) 0.0844(11) Uani 1 1 d . . .
O7 O 0.0213(3) 0.2259(3) 0.3897(2) 0.0886(12) Uani 1 1 d . . .
O8 O 0.3373(3) 0.1640(2) 0.3888(2) 0.0733(9) Uani 1 1 d . . .
N1 N 0.4718(3) 0.7759(3) 0.3682(3) 0.0704(11) Uani 1 1 d . . .
H1 H 0.5198 0.7406 0.3868 0.084 Uiso 1 1 calc R . .
N2 N 0.3180(3) 0.6349(2) 0.3147(3) 0.0621(10) Uani 1 1 d . . .
N3 N 0.1831(3) 0.4854(3) 0.2570(3) 0.0689(11) Uani 1 1 d . . .
H3 H 0.2483 0.4702 0.2599 0.083 Uiso 1 1 calc R . .
N4 N 0.4965(3) 0.4136(3) 0.7532(3) 0.0753(12) Uani 1 1 d . . .
H4 H 0.5489 0.4092 0.7271 0.090 Uiso 1 1 calc R . .
N5 N 0.3522(3) 0.3424(3) 0.6117(3) 0.0667(11) Uani 1 1 d . . .
N6 N 0.2236(3) 0.2609(3) 0.4653(3) 0.0725(12) Uani 1 1 d . . .
H6 H 0.2896 0.2542 0.4592 0.087 Uiso 1 1 calc R . .
C1 C 0.5259(4) 0.8712(4) 0.3692(3) 0.0653(13) Uani 1 1 d . . .
C2 C 0.3468(4) 0.7302(3) 0.3401(3) 0.0627(12) Uani 1 1 d . . .
C3 C 0.2619(5) 0.7763(4) 0.3394(4) 0.0838(16) Uani 1 1 d . . .
H3A H 0.2845 0.8427 0.3574 0.101 Uiso 1 1 calc R . .
C4 C 0.1391(5) 0.7204(4) 0.3106(5) 0.0964(19) Uani 1 1 d . . .
H4A H 0.0785 0.7493 0.3097 0.116 Uiso 1 1 calc R . .
C5 C 0.1083(4) 0.6220(4) 0.2836(4) 0.0826(16) Uani 1 1 d . . .
H5 H 0.0272 0.5835 0.2636 0.099 Uiso 1 1 calc R . .
C6 C 0.2006(4) 0.5834(3) 0.2872(3) 0.0627(12) Uani 1 1 d . . .
C7 C 0.0770(4) 0.4118(3) 0.2240(3) 0.0560(11) Uani 1 1 d . . .
C8 C 0.0813(4) 0.3203(3) 0.1770(3) 0.0536(11) Uani 1 1 d . . .
C9 C 0.1856(4) 0.2987(3) 0.1716(3) 0.0600(12) Uani 1 1 d . . .
C10 C 0.1730(4) 0.2137(3) 0.1179(3) 0.0667(13) Uani 1 1 d . . .
H10 H 0.2419 0.2012 0.1114 0.080 Uiso 1 1 calc R . .
C11 C 0.0602(4) 0.1484(3) 0.0746(3) 0.0640(13) Uani 1 1 d . . .
H11 H 0.0538 0.0920 0.0387 0.077 Uiso 1 1 calc R . .
C12 C -0.0440(4) 0.1637(3) 0.0825(3) 0.0581(12) Uani 1 1 d . . .
C13 C -0.0307(4) 0.2514(3) 0.1321(3) 0.0561(11) Uani 1 1 d . . .
H13 H -0.1008 0.2646 0.1353 0.067 Uiso 1 1 calc R . .
C14 C -0.1689(4) 0.0923(4) 0.0361(3) 0.0718(14) Uani 1 1 d . . .
C15 C -0.2500(5) 0.1243(4) -0.0331(4) 0.0973(18) Uani 1 1 d . . .
H15 H -0.2246 0.1868 -0.0458 0.117 Uiso 1 1 calc R . .
C16 C -0.3687(6) 0.0673(6) -0.0850(5) 0.121(2) Uani 1 1 d . . .
H16 H -0.4213 0.0918 -0.1309 0.145 Uiso 1 1 calc R . .
C17 C -0.4062(6) -0.0230(6) -0.0682(5) 0.115(2) Uani 1 1 d . . .
H17 H -0.4853 -0.0612 -0.1033 0.138 Uiso 1 1 calc R . .
C18 C -0.3272(5) -0.0624(4) 0.0028(4) 0.0848(17) Uani 1 1 d . . .
C19 C -0.3692(6) -0.1577(5) 0.0180(5) 0.102(2) Uani 1 1 d . . .
H19 H -0.4492 -0.1938 -0.0173 0.122 Uiso 1 1 calc R . .
C20 C -0.2985(6) -0.1982(4) 0.0811(5) 0.100(2) Uani 1 1 d . . .
H20 H -0.3278 -0.2621 0.0888 0.120 Uiso 1 1 calc R . .
C21 C -0.1765(5) -0.1416(4) 0.1370(4) 0.0867(16) Uani 1 1 d . . .
H21 H -0.1265 -0.1697 0.1810 0.104 Uiso 1 1 calc R . .
C22 C -0.1311(4) -0.0463(3) 0.1273(3) 0.0644(13) Uani 1 1 d . . .
C23 C -0.2048(4) -0.0039(3) 0.0572(3) 0.0659(13) Uani 1 1 d . . .
C24 C -0.0064(4) 0.0053(3) 0.1975(3) 0.0623(12) Uani 1 1 d . . .
C25 C 0.0969(5) -0.0219(3) 0.2037(4) 0.0743(14) Uani 1 1 d . . .
H25 H 0.0890 -0.0755 0.1632 0.089 Uiso 1 1 calc R . .
C26 C 0.2117(5) 0.0276(3) 0.2677(3) 0.0694(13) Uani 1 1 d . . .
H26 H 0.2795 0.0071 0.2703 0.083 Uiso 1 1 calc R . .
C27 C 0.2250(4) 0.1080(3) 0.3281(3) 0.0593(12) Uani 1 1 d . . .
C28 C 0.1220(4) 0.1356(3) 0.3285(3) 0.0516(11) Uani 1 1 d . . .
C29 C 0.0102(4) 0.0836(3) 0.2623(3) 0.0547(11) Uani 1 1 d . . .
H29 H -0.0585 0.1020 0.2610 0.066 Uiso 1 1 calc R . .
C30 C 0.1182(4) 0.2123(3) 0.3959(3) 0.0577(11) Uani 1 1 d . . .
C31 C 0.2390(4) 0.3214(3) 0.5469(4) 0.0713(14) Uani 1 1 d . . .
C32 C 0.1483(5) 0.3563(4) 0.5589(4) 0.0944(19) Uani 1 1 d . . .
H32 H 0.0711 0.3421 0.5122 0.113 Uiso 1 1 calc R . .
C33 C 0.1784(5) 0.4137(5) 0.6445(5) 0.110(2) Uani 1 1 d . . .
H33 H 0.1202 0.4390 0.6560 0.132 Uiso 1 1 calc R . .
C34 C 0.2938(5) 0.4338(4) 0.7129(4) 0.0928(18) Uani 1 1 d . . .
H34 H 0.3138 0.4715 0.7707 0.111 Uiso 1 1 calc R . .
C35 C 0.3773(4) 0.3969(3) 0.6933(3) 0.0697(14) Uani 1 1 d . . .
C36 C 0.5403(5) 0.4365(4) 0.8489(4) 0.0789(15) Uani 1 1 d . . .
C37 C 0.4066(5) 0.3393(4) 0.2224(5) 0.106(2) Uani 1 1 d . . .
H37A H 0.4070 0.2803 0.2486 0.159 Uiso 1 1 calc R . .
H37B H 0.4774 0.3902 0.2613 0.159 Uiso 1 1 calc R . .
H37C H 0.4083 0.3312 0.1594 0.159 Uiso 1 1 calc R . .
C38 C 0.4449(5) 0.1379(4) 0.3922(4) 0.0901(17) Uani 1 1 d . . .
H38A H 0.4394 0.0753 0.4115 0.135 Uiso 1 1 calc R . .
H38B H 0.5159 0.1846 0.4368 0.135 Uiso 1 1 calc R . .
H38C H 0.4517 0.1365 0.3305 0.135 Uiso 1 1 calc R . .
C39 C 0.7324(4) 0.9760(4) 0.3875(4) 0.0748(15) Uani 1 1 d . . .
C40 C 0.8496(4) 0.9505(4) 0.4030(4) 0.100(2) Uani 1 1 d . . .
H40A H 0.8717 0.9246 0.4615 0.150 Uiso 1 1 calc R . .
H40B H 0.9136 1.0074 0.4059 0.150 Uiso 1 1 calc R . .
H40C H 0.8383 0.9033 0.3516 0.150 Uiso 1 1 calc R . .
C41 C 0.7441(6) 1.0497(4) 0.4664(4) 0.116(2) Uani 1 1 d . . .
H41A H 0.6666 1.0621 0.4552 0.174 Uiso 1 1 calc R . .
H41B H 0.8048 1.1085 0.4685 0.174 Uiso 1 1 calc R . .
H41C H 0.7683 1.0256 0.5257 0.174 Uiso 1 1 calc R . .
C42 C 0.6879(5) 1.0086(5) 0.2908(4) 0.104(2) Uani 1 1 d . . .
H42A H 0.6786 0.9590 0.2422 0.156 Uiso 1 1 calc R . .
H42B H 0.7467 1.0668 0.2887 0.156 Uiso 1 1 calc R . .
H42C H 0.6104 1.0206 0.2808 0.156 Uiso 1 1 calc R . .
C43 C 0.7302(5) 0.4558(4) 0.9842(4) 0.0873(16) Uani 1 1 d . . .
C44 C 0.6688(6) 0.3834(5) 1.0341(5) 0.119(2) Uani 1 1 d . . .
H44A H 0.5911 0.3923 1.0294 0.178 Uiso 1 1 calc R . .
H44B H 0.7197 0.3923 1.0996 0.178 Uiso 1 1 calc R . .
H44C H 0.6563 0.3194 1.0051 0.178 Uiso 1 1 calc R . .
C45 C 0.8499(5) 0.4403(6) 0.9830(5) 0.135(3) Uani 1 1 d . . .
H45A H 0.9025 0.4416 1.0467 0.202 Uiso 1 1 calc R . .
H45B H 0.8897 0.4906 0.9550 0.202 Uiso 1 1 calc R . .
H45C H 0.8328 0.3788 0.9466 0.202 Uiso 1 1 calc R . .
C46 C 0.7487(6) 0.5586(5) 1.0236(4) 0.120(2) Uani 1 1 d . . .
H46A H 0.6709 0.5673 1.0189 0.179 Uiso 1 1 calc R . .
H46B H 0.7854 0.6020 0.9881 0.179 Uiso 1 1 calc R . .
H46C H 0.8015 0.5718 1.0889 0.179 Uiso 1 1 calc R . .
Cl1 Cl 0.3347(3) 0.7439(3) 0.7583(3) 0.1192(12) Uani 0.50 1 d P . .
Cl2 Cl 0.2202(4) 0.6623(4) 0.5621(3) 0.1512(15) Uani 0.50 1 d P . .
C47 C 0.1978(8) 0.6865(7) 0.6707(8) 0.080(3) Uani 0.50 1 d P . .
H47A H 0.1433 0.7267 0.6625 0.096 Uiso 0.50 1 calc PR . .
H47B H 0.1597 0.6264 0.6886 0.096 Uiso 0.50 1 calc PR . .
O9 O 0.4585(18) 0.5745(9) 0.5350(9) 0.111(6) Uani 0.25 1 d P . .
H91 H 0.3809 0.5578 0.5370 0.133 Uiso 0.25 1 d PR . .
H92 H 0.5265 0.5534 0.5537 0.133 Uiso 0.25 1 d PR . .
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
C1 O2 C39 122.4(4) . . ?
C9 O4 C37 119.3(4) . . ?
C36 O6 C43 121.6(4) . . ?
C27 O8 C38 119.5(4) . . ?
C1 N1 C2 126.4(4) . . ?
C1 N1 H1 116.8 . . ?
C2 N1 H1 116.8 . . ?
C6 N2 C2 118.2(4) . . ?
C7 N3 C6 128.7(4) . . ?
C7 N3 H3 115.7 . . ?
C6 N3 H3 115.7 . . ?
C36 N4 C35 127.1(4) . . ?
C36 N4 H4 116.5 . . ?
C35 N4 H4 116.5 . . ?
C35 N5 C31 118.6(4) . . ?
C30 N6 C31 127.8(4) . . ?
C30 N6 H6 116.1 . . ?
C31 N6 H6 116.1 . . ?
O1 C1 O2 126.3(4) . . ?
O1 C1 N1 126.4(4) . . ?
O2 C1 N1 107.4(4) . . ?
N2 C2 C3 123.0(4) . . ?
N2 C2 N1 112.9(4) . . ?
C3 C2 N1 124.1(4) . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
N2 C6 C5 123.7(4) . . ?
N2 C6 N3 111.9(4) . . ?
C5 C6 N3 124.2(4) . . ?
O3 C7 N3 121.9(4) . . ?
O3 C7 C8 121.1(4) . . ?
N3 C7 C8 116.9(4) . . ?
C13 C8 C9 117.3(4) . . ?
C13 C8 C7 115.8(4) . . ?
C9 C8 C7 126.8(4) . . ?
O4 C9 C10 122.0(4) . . ?
O4 C9 C8 118.2(4) . . ?
C10 C9 C8 119.8(4) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 116.9(4) . . ?
C11 C12 C14 122.6(4) . . ?
C13 C12 C14 120.4(4) . . ?
C8 C13 C12 123.5(4) . . ?
C8 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 C23 120.0(4) . . ?
C15 C14 C12 115.0(5) . . ?
C23 C14 C12 125.0(4) . . ?
C14 C15 C16 122.9(6) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 119.3(6) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 C23 120.4(6) . . ?
C17 C18 C23 119.6(6) . . ?
C20 C19 C18 122.2(6) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.8(6) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C22 C21 C20 121.7(6) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.6(4) . . ?
C21 C22 C24 114.9(5) . . ?
C23 C22 C24 125.4(4) . . ?
C22 C23 C14 126.1(4) . . ?
C22 C23 C18 117.1(5) . . ?
C14 C23 C18 116.7(5) . . ?
C25 C24 C29 116.1(4) . . ?
C25 C24 C22 123.2(4) . . ?
C29 C24 C22 120.6(4) . . ?
C24 C25 C26 122.5(5) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
O8 C27 C26 122.2(4) . . ?
O8 C27 C28 117.3(4) . . ?
C26 C27 C28 120.4(4) . . ?
C29 C28 C27 117.1(4) . . ?
C29 C28 C30 115.6(4) . . ?
C27 C28 C30 127.2(4) . . ?
C28 C29 C24 124.2(4) . . ?
C28 C29 H29 117.9 . . ?
C24 C29 H29 117.9 . . ?
O7 C30 N6 122.1(4) . . ?
O7 C30 C28 120.0(4) . . ?
N6 C30 C28 117.8(4) . . ?
N5 C31 C32 123.3(4) . . ?
N5 C31 N6 112.8(4) . . ?
C32 C31 N6 123.9(4) . . ?
C31 C32 C33 116.4(5) . . ?
C31 C32 H32 121.8 . . ?
C33 C32 H32 121.8 . . ?
C34 C33 C32 120.8(5) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 118.1(5) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
N5 C35 C34 122.7(4) . . ?
N5 C35 N4 112.8(4) . . ?
C34 C35 N4 124.4(4) . . ?
O5 C36 O6 126.4(5) . . ?
O5 C36 N4 124.9(5) . . ?
O6 C36 N4 108.6(5) . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 C40 102.6(4) . . ?
O2 C39 C41 109.0(4) . . ?
C40 C39 C41 112.0(5) . . ?
O2 C39 C42 110.2(4) . . ?
C40 C39 C42 110.9(5) . . ?
C41 C39 C42 111.7(5) . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 C44 110.1(5) . . ?
O6 C43 C46 109.7(4) . . ?
C44 C43 C46 112.5(6) . . ?
O6 C43 C45 100.7(5) . . ?
C44 C43 C45 111.7(5) . . ?
C46 C43 C45 111.5(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl1 C47 Cl2 110.6(5) . . ?
Cl1 C47 H47A 109.5 . . ?
Cl2 C47 H47A 109.5 . . ?
Cl1 C47 H47B 109.5 . . ?
Cl2 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
H91 O9 H92 138.5 . . ?
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
O1 C1 1.187(5) . ?
O2 C1 1.347(5) . ?
O2 C39 1.478(5) . ?
O3 C7 1.214(5) . ?
O4 C9 1.368(5) . ?
O4 C37 1.435(6) . ?
O5 C36 1.200(6) . ?
O6 C36 1.337(6) . ?
O6 C43 1.482(6) . ?
O7 C30 1.210(5) . ?
O8 C27 1.371(5) . ?
O8 C38 1.430(5) . ?
N1 C1 1.364(6) . ?
N1 C2 1.389(5) . ?
N1 H1 0.8600 . ?
N2 C6 1.331(5) . ?
N2 C2 1.337(5) . ?
N3 C7 1.359(5) . ?
N3 C6 1.411(5) . ?
N3 H3 0.8600 . ?
N4 C36 1.355(7) . ?
N4 C35 1.375(6) . ?
N4 H4 0.8600 . ?
N5 C35 1.331(5) . ?
N5 C31 1.341(5) . ?
N6 C30 1.343(5) . ?
N6 C31 1.407(6) . ?
N6 H6 0.8600 . ?
C2 C3 1.360(6) . ?
C3 C4 1.401(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.359(6) . ?
C5 H5 0.9300 . ?
C7 C8 1.497(6) . ?
C8 C13 1.385(5) . ?
C8 C9 1.398(6) . ?
C9 C10 1.387(6) . ?
C10 C11 1.366(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(6) . ?
C12 C14 1.504(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(7) . ?
C14 C23 1.432(7) . ?
C15 C16 1.392(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.334(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.435(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.400(8) . ?
C18 C23 1.437(7) . ?
C19 C20 1.328(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.430(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.423(7) . ?
C22 C24 1.498(6) . ?
C24 C25 1.379(6) . ?
C24 C29 1.391(6) . ?
C25 C26 1.382(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.403(6) . ?
C28 C29 1.380(6) . ?
C28 C30 1.491(6) . ?
C29 H29 0.9300 . ?
C31 C32 1.377(6) . ?
C32 C33 1.389(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.360(6) . ?
C34 H34 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.502(7) . ?
C39 C41 1.506(7) . ?
C39 C42 1.526(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.501(8) . ?
C43 C46 1.510(8) . ?
C43 C45 1.524(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
Cl1 C47 1.709(10) . ?
Cl2 C47 1.778(12) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
O9 H91 0.9154 . ?
O9 H92 0.9133 . ?
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
C39 O2 C1 O1 -6.9(8) . . . . ?
C39 O2 C1 N1 173.5(4) . . . . ?
C2 N1 C1 O1 7.7(8) . . . . ?
C2 N1 C1 O2 -172.7(4) . . . . ?
C6 N2 C2 C3 0.2(7) . . . . ?
C6 N2 C2 N1 179.4(4) . . . . ?
C1 N1 C2 N2 157.8(4) . . . . ?
C1 N1 C2 C3 -23.0(8) . . . . ?
N2 C2 C3 C4 0.1(8) . . . . ?
N1 C2 C3 C4 -179.0(5) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C2 N2 C6 C5 0.0(7) . . . . ?
C2 N2 C6 N3 176.3(4) . . . . ?
C4 C5 C6 N2 -0.4(8) . . . . ?
C4 C5 C6 N3 -176.3(5) . . . . ?
C7 N3 C6 N2 -179.7(4) . . . . ?
C7 N3 C6 C5 -3.3(8) . . . . ?
C6 N3 C7 O3 -9.8(8) . . . . ?
C6 N3 C7 C8 166.7(4) . . . . ?
O3 C7 C8 C13 5.5(6) . . . . ?
N3 C7 C8 C13 -171.2(4) . . . . ?
O3 C7 C8 C9 -176.5(4) . . . . ?
N3 C7 C8 C9 6.8(7) . . . . ?
C37 O4 C9 C10 -6.4(7) . . . . ?
C37 O4 C9 C8 174.3(5) . . . . ?
C13 C8 C9 O4 -176.8(4) . . . . ?
C7 C8 C9 O4 5.2(7) . . . . ?
C13 C8 C9 C10 3.9(6) . . . . ?
C7 C8 C9 C10 -174.1(4) . . . . ?
O4 C9 C10 C11 177.0(4) . . . . ?
C8 C9 C10 C11 -3.7(7) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C13 3.7(7) . . . . ?
C10 C11 C12 C14 -179.4(4) . . . . ?
C9 C8 C13 C12 -0.3(6) . . . . ?
C7 C8 C13 C12 177.9(4) . . . . ?
C11 C12 C13 C8 -3.4(6) . . . . ?
C14 C12 C13 C8 179.6(4) . . . . ?
C11 C12 C14 C15 -115.1(6) . . . . ?
C13 C12 C14 C15 61.7(6) . . . . ?
C11 C12 C14 C23 63.1(7) . . . . ?
C13 C12 C14 C23 -120.1(5) . . . . ?
C23 C14 C15 C16 0.3(9) . . . . ?
C12 C14 C15 C16 178.5(6) . . . . ?
C14 C15 C16 C17 -0.6(11) . . . . ?
C15 C16 C17 C18 0.5(11) . . . . ?
C16 C17 C18 C19 -179.4(6) . . . . ?
C16 C17 C18 C23 -0.1(10) . . . . ?
C17 C18 C19 C20 178.2(6) . . . . ?
C23 C18 C19 C20 -1.2(9) . . . . ?
C18 C19 C20 C21 1.7(10) . . . . ?
C19 C20 C21 C22 0.4(9) . . . . ?
C20 C21 C22 C23 -2.9(8) . . . . ?
C20 C21 C22 C24 174.3(5) . . . . ?
C21 C22 C23 C14 -177.2(5) . . . . ?
C24 C22 C23 C14 5.9(8) . . . . ?
C21 C22 C23 C18 3.3(7) . . . . ?
C24 C22 C23 C18 -173.6(4) . . . . ?
C15 C14 C23 C22 -179.4(5) . . . . ?
C12 C14 C23 C22 2.6(8) . . . . ?
C15 C14 C23 C18 0.1(7) . . . . ?
C12 C14 C23 C18 -177.9(4) . . . . ?
C19 C18 C23 C22 -1.3(7) . . . . ?
C17 C18 C23 C22 179.3(5) . . . . ?
C19 C18 C23 C14 179.1(5) . . . . ?
C17 C18 C23 C14 -0.2(7) . . . . ?
C21 C22 C24 C25 62.2(6) . . . . ?
C23 C22 C24 C25 -120.8(5) . . . . ?
C21 C22 C24 C29 -116.4(5) . . . . ?
C23 C22 C24 C29 60.6(6) . . . . ?
C29 C24 C25 C26 -2.5(7) . . . . ?
C22 C24 C25 C26 178.8(5) . . . . ?
C24 C25 C26 C27 -0.4(7) . . . . ?
C38 O8 C27 C26 -1.5(7) . . . . ?
C38 O8 C27 C28 179.0(4) . . . . ?
C25 C26 C27 O8 -175.6(4) . . . . ?
C25 C26 C27 C28 4.0(7) . . . . ?
O8 C27 C28 C29 175.2(4) . . . . ?
C26 C27 C28 C29 -4.4(6) . . . . ?
O8 C27 C28 C30 -8.2(6) . . . . ?
C26 C27 C28 C30 172.3(4) . . . . ?
C27 C28 C29 C24 1.3(6) . . . . ?
C30 C28 C29 C24 -175.7(4) . . . . ?
C25 C24 C29 C28 2.1(6) . . . . ?
C22 C24 C29 C28 -179.2(4) . . . . ?
C31 N6 C30 O7 10.3(8) . . . . ?
C31 N6 C30 C28 -166.2(4) . . . . ?
C29 C28 C30 O7 -0.6(6) . . . . ?
C27 C28 C30 O7 -177.3(4) . . . . ?
C29 C28 C30 N6 175.9(4) . . . . ?
C27 C28 C30 N6 -0.7(7) . . . . ?
C35 N5 C31 C32 2.5(8) . . . . ?
C35 N5 C31 N6 -178.0(4) . . . . ?
C30 N6 C31 N5 166.6(5) . . . . ?
C30 N6 C31 C32 -14.0(8) . . . . ?
N5 C31 C32 C33 -1.8(9) . . . . ?
N6 C31 C32 C33 178.8(6) . . . . ?
C31 C32 C33 C34 0.0(10) . . . . ?
C32 C33 C34 C35 0.9(10) . . . . ?
C31 N5 C35 C34 -1.5(8) . . . . ?
C31 N5 C35 N4 -179.6(4) . . . . ?
C33 C34 C35 N5 -0.2(9) . . . . ?
C33 C34 C35 N4 177.7(6) . . . . ?
C36 N4 C35 N5 -156.1(5) . . . . ?
C36 N4 C35 C34 25.8(9) . . . . ?
C43 O6 C36 O5 3.7(9) . . . . ?
C43 O6 C36 N4 -177.1(4) . . . . ?
C35 N4 C36 O5 -6.7(9) . . . . ?
C35 N4 C36 O6 174.0(4) . . . . ?
C1 O2 C39 C40 -173.0(4) . . . . ?
C1 O2 C39 C41 68.1(6) . . . . ?
C1 O2 C39 C42 -54.8(6) . . . . ?
C36 O6 C43 C44 57.0(7) . . . . ?
C36 O6 C43 C46 -67.4(6) . . . . ?
C36 O6 C43 C45 175.0(5) . . . . ?
