#------------------------------------------------------------------------------
#$Date: 2019-11-12 04:20:56 +0200 (Tue, 12 Nov 2019) $
#$Revision: 227533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/34/4033473.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_4033473
loop_
_publ_author_name
'Wang, Wei'
'Zhang, Chenyang'
'Qi, Shuaiwei'
'Deng, Xiaoli'
'Yang, Bing'
'Liu, Junqiu'
'Dong, Zeyuan'
_publ_section_title
;
 A Switchable Helical Capsule for Encapsulation and Release of Potassium
 Ion.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1898
_journal_page_last               1902
_journal_paper_doi               10.1021/acs.joc.7b02840
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         '3(C67 H65 N13 O13), 4(C H Cl3)'
_chemical_formula_sum            'C205 H199 Cl12 N39 O39'
_chemical_formula_weight         4258.43
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   50.666(10)
_cell_length_b                   18.311(4)
_cell_length_c                   26.972(5)
_cell_measurement_reflns_used    45428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     21186(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            101684
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.9696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1353
_refine_ls_number_reflns         24118
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2396
_reflns_number_gt                9458
_reflns_number_total             24118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b02840_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4033473.cif.'
_cod_original_cell_volume        21187(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4033473
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24008(9) 0.5988(2) 1.00357(18) 0.0847(11) Uani 1 1 d . . .
C2 C 0.25415(10) 0.6434(3) 1.0503(2) 0.1033(14) Uani 1 1 d . . .
H2 H 0.2578 0.6920 1.0457 0.124 Uiso 1 1 calc R . .
C3 C 0.26319(11) 0.6176(3) 1.1049(2) 0.1145(17) Uani 1 1 d . . .
H3 H 0.2724 0.6492 1.1368 0.137 Uiso 1 1 calc R . .
C4 C 0.25887(10) 0.5472(3) 1.11270(18) 0.1029(14) Uani 1 1 d . . .
H4 H 0.2656 0.5301 1.1501 0.123 Uiso 1 1 calc R . .
C5 C 0.24414(9) 0.4994(3) 1.06462(16) 0.0816(11) Uani 1 1 d . . .
C6 C 0.23342(8) 0.5240(2) 1.00816(15) 0.0708(9) Uani 1 1 d . . .
C7 C 0.24016(9) 0.4234(3) 1.07042(16) 0.0866(12) Uani 1 1 d . . .
C8 C 0.22552(9) 0.3805(2) 1.02183(15) 0.0798(10) Uani 1 1 d . . .
H8 H 0.2233 0.3305 1.0247 0.096 Uiso 1 1 calc R . .
C9 C 0.21397(8) 0.4135(2) 0.96783(14) 0.0696(9) Uani 1 1 d . . .
C10 C 0.25327(11) 0.3257(3) 1.13829(17) 0.1106(15) Uani 1 1 d . . .
H10A H 0.2664 0.3006 1.1276 0.133 Uiso 1 1 calc R . .
H10B H 0.2326 0.3041 1.1168 0.133 Uiso 1 1 calc R . .
C11 C 0.26731(14) 0.3205(4) 1.2048(2) 0.138(2) Uani 1 1 d . . .
H11 H 0.2531 0.3456 1.2135 0.165 Uiso 1 1 calc R . .
C12 C 0.29825(15) 0.3574(3) 1.2386(2) 0.164(3) Uani 1 1 d . . .
H12A H 0.3071 0.3499 1.2797 0.246 Uiso 1 1 calc R . .
H12B H 0.2957 0.4087 1.2302 0.246 Uiso 1 1 calc R . .
H12C H 0.3119 0.3372 1.2276 0.246 Uiso 1 1 calc R . .
C13 C 0.26792(16) 0.2420(4) 1.2191(3) 0.184(3) Uani 1 1 d . . .
H13A H 0.2813 0.2160 1.2101 0.277 Uiso 1 1 calc R . .
H13B H 0.2472 0.2223 1.1964 0.277 Uiso 1 1 calc R . .
H13C H 0.2756 0.2369 1.2600 0.277 Uiso 1 1 calc R . .
C14 C 0.19622(9) 0.36822(19) 0.91259(15) 0.0754(10) Uani 1 1 d . . .
C15 C 0.16473(8) 0.38531(16) 0.80542(14) 0.0627(8) Uani 1 1 d . . .
C16 C 0.16001(9) 0.31332(18) 0.78759(16) 0.0830(11) Uani 1 1 d . . .
H16 H 0.1663 0.2761 0.8151 0.100 Uiso 1 1 calc R . .
C17 C 0.14585(10) 0.2965(2) 0.72864(17) 0.0902(12) Uani 1 1 d . . .
H17 H 0.1428 0.2477 0.7174 0.108 Uiso 1 1 calc R . .
C18 C 0.13636(9) 0.34845(18) 0.68705(16) 0.0769(10) Uani 1 1 d . . .
H18 H 0.1276 0.3352 0.6481 0.092 Uiso 1 1 calc R . .
C19 C 0.13972(7) 0.42278(16) 0.70287(13) 0.0592(8) Uani 1 1 d . . .
C20 C 0.12872(7) 0.48002(17) 0.66157(12) 0.0582(8) Uani 1 1 d . . .
C21 C 0.13179(7) 0.55038(17) 0.68042(12) 0.0566(8) Uani 1 1 d . . .
H21 H 0.1246 0.5891 0.6541 0.068 Uiso 1 1 calc R . .
C22 C 0.14616(7) 0.56268(15) 0.74117(12) 0.0515(7) Uani 1 1 d . . .
C23 C 0.15363(7) 0.44180(15) 0.76261(12) 0.0533(7) Uani 1 1 d . . .
C24 C 0.09994(8) 0.5135(2) 0.56090(13) 0.0713(9) Uani 1 1 d . . .
H24A H 0.1146 0.5511 0.5656 0.086 Uiso 1 1 calc R . .
H24B H 0.0836 0.5361 0.5641 0.086 Uiso 1 1 calc R . .
C25 C 0.08600(9) 0.4774(2) 0.50138(14) 0.0808(11) Uani 1 1 d . . .
H25 H 0.1031 0.4560 0.4991 0.097 Uiso 1 1 calc R . .
C26 C 0.07038(11) 0.5347(3) 0.45424(15) 0.1077(15) Uani 1 1 d . . .
H26A H 0.0521 0.5523 0.4525 0.162 Uiso 1 1 calc R . .
H26B H 0.0646 0.5138 0.4172 0.162 Uiso 1 1 calc R . .
H26C H 0.0845 0.5746 0.4630 0.162 Uiso 1 1 calc R . .
C27 C 0.06363(12) 0.4166(3) 0.49295(17) 0.1208(17) Uani 1 1 d . . .
H27A H 0.0461 0.4368 0.4928 0.181 Uiso 1 1 calc R . .
H27B H 0.0741 0.3821 0.5244 0.181 Uiso 1 1 calc R . .
H27C H 0.0565 0.3924 0.4563 0.181 Uiso 1 1 calc R . .
C28 C 0.14895(7) 0.63948(16) 0.75993(12) 0.0547(8) Uani 1 1 d . . .
C29 C 0.15534(8) 0.73044(15) 0.81306(13) 0.0580(8) Uani 1 1 d . . .
C30 C 0.16141(8) 0.77375(16) 0.86374(13) 0.0588(8) Uani 1 1 d . . .
C31 C 0.15951(9) 0.84867(17) 0.85777(15) 0.0753(10) Uani 1 1 d . . .
H31 H 0.1536 0.8702 0.8221 0.090 Uiso 1 1 calc R . .
C32 C 0.16647(10) 0.89086(17) 0.90516(16) 0.0791(11) Uani 1 1 d . . .
C33 C 0.17524(9) 0.85645(17) 0.95729(15) 0.0737(10) Uani 1 1 d . . .
H33 H 0.1805 0.8832 0.9906 0.088 Uiso 1 1 calc R . .
C34 C 0.17592(8) 0.78106(16) 0.95833(13) 0.0608(8) Uani 1 1 d . . .
C35 C 0.17529(12) 1.0115(2) 0.94375(19) 0.1073(15) Uani 1 1 d . . .
H35A H 0.1970 1.0009 0.9723 0.129 Uiso 1 1 calc R . .
H35B H 0.1635 1.0041 0.9623 0.129 Uiso 1 1 calc R . .
C36 C 0.1720(2) 1.0897(2) 0.9234(3) 0.180(3) Uani 1 1 d D . .
H36 H 0.1500 1.0928 0.9113 0.216 Uiso 1 1 calc R . .
C37 C 0.1663(3) 1.1102(4) 0.8706(4) 0.254(5) Uani 1 1 d D . .
H37A H 0.1490 1.1435 0.8527 0.380 Uiso 1 1 calc R . .
H37B H 0.1614 1.0679 0.8462 0.380 Uiso 1 1 calc R . .
H37C H 0.1844 1.1338 0.8754 0.380 Uiso 1 1 calc R . .
C38 C 0.18296(18) 1.1404(2) 0.9754(3) 0.191(3) Uani 1 1 d . . .
H38A H 0.2051 1.1471 0.9950 0.287 Uiso 1 1 calc R . .
H38B H 0.1780 1.1194 1.0021 0.287 Uiso 1 1 calc R . .
H38C H 0.1727 1.1868 0.9619 0.287 Uiso 1 1 calc R . .
C39 C 0.18377(8) 0.74449(16) 1.01283(13) 0.0613(8) Uani 1 1 d . . .
C40 C 0.18835(8) 0.66009(18) 1.07035(13) 0.0624(8) Uani 1 1 d . . .
C41 C 0.18687(7) 0.58660(18) 1.08933(13) 0.0594(8) Uani 1 1 d . . .
C42 C 0.20037(8) 0.5733(2) 1.14976(13) 0.0684(9) Uani 1 1 d . . .
H42 H 0.2096 0.6109 1.1769 0.082 Uiso 1 1 calc R . .
C43 C 0.19952(8) 0.5041(2) 1.16707(13) 0.0693(9) Uani 1 1 d . . .
C44 C 0.18493(7) 0.44792(19) 1.12476(13) 0.0618(8) Uani 1 1 d . . .
C45 C 0.18277(8) 0.3752(2) 1.13792(15) 0.0775(10) Uani 1 1 d . . .
H45 H 0.1906 0.3615 1.1765 0.093 Uiso 1 1 calc R . .
C46 C 0.16934(10) 0.3248(2) 1.09487(18) 0.0882(12) Uani 1 1 d . . .
H46 H 0.1687 0.2764 1.1048 0.106 Uiso 1 1 calc R . .
C47 C 0.15627(9) 0.34287(18) 1.03569(15) 0.0754(10) Uani 1 1 d . . .
H47 H 0.1471 0.3070 1.0069 0.090 Uiso 1 1 calc R . .
C48 C 0.15716(8) 0.41429(16) 1.02086(13) 0.0606(8) Uani 1 1 d . . .
C49 C 0.17193(7) 0.46795(17) 1.06535(12) 0.0560(8) Uani 1 1 d . . .
C50 C 0.22866(10) 0.5350(3) 1.26881(14) 0.1013(14) Uani 1 1 d . . .
H50A H 0.2149 0.5742 1.2656 0.122 Uiso 1 1 calc R . .
H50B H 0.2453 0.5559 1.2657 0.122 Uiso 1 1 calc R . .
C51 C 0.24200(12) 0.4963(3) 1.32676(15) 0.1220(18) Uani 1 1 d . . .
H51 H 0.2246 0.4756 1.3284 0.146 Uiso 1 1 calc R . .
C52 C 0.25844(15) 0.5520(4) 1.37580(19) 0.192(3) Uani 1 1 d . . .
H52A H 0.2662 0.5282 1.4128 0.288 Uiso 1 1 calc R . .
H52B H 0.2440 0.5896 1.3707 0.288 Uiso 1 1 calc R . .
H52C H 0.2755 0.5732 1.3749 0.288 Uiso 1 1 calc R . .
C53 C 0.26288(16) 0.4349(4) 1.3321(2) 0.198(4) Uani 1 1 d . . .
H53A H 0.2508 0.3911 1.3163 0.298 Uiso 1 1 calc R . .
H53B H 0.2787 0.4275 1.3726 0.298 Uiso 1 1 calc R . .
H53C H 0.2726 0.4468 1.3107 0.298 Uiso 1 1 calc R . .
C54 C 0.12585(8) 0.40592(17) 0.91270(13) 0.0624(8) Uani 1 1 d . . .
C55 C 0.11042(7) 0.45723(16) 0.86110(12) 0.0546(7) Uani 1 1 d . . .
C56 C 0.09627(7) 0.42760(17) 0.80427(12) 0.0591(8) Uani 1 1 d . . .
H56 H 0.0951 0.3774 0.7982 0.071 Uiso 1 1 calc R . .
C57 C 0.08444(7) 0.47527(17) 0.75890(12) 0.0551(8) Uani 1 1 d . . .
C58 C 0.08547(7) 0.55196(16) 0.77008(12) 0.0531(7) Uani 1 1 d . . .
C59 C 0.07410(8) 0.60460(18) 0.72467(13) 0.0634(8) Uani 1 1 d . . .
H59 H 0.0667 0.5899 0.6865 0.076 Uiso 1 1 calc R . .
C60 C 0.07396(8) 0.67648(19) 0.73692(15) 0.0730(10) Uani 1 1 d . . .
H60 H 0.0670 0.7109 0.7072 0.088 Uiso 1 1 calc R . .
C61 C 0.08405(8) 0.69884(18) 0.79316(15) 0.0676(9) Uani 1 1 d . . .
H61 H 0.0833 0.7480 0.8008 0.081 Uiso 1 1 calc R . .
C62 C 0.09516(7) 0.64911(16) 0.83762(13) 0.0542(7) Uani 1 1 d . . .
C63 C 0.09762(7) 0.57413(15) 0.82842(12) 0.0499(7) Uani 1 1 d . . .
C64 C 0.06603(9) 0.38155(18) 0.68609(13) 0.0682(9) Uani 1 1 d . . .
H64A H 0.0519 0.3601 0.6961 0.082 Uiso 1 1 calc R . .
H64B H 0.0856 0.3551 0.7067 0.082 Uiso 1 1 calc R . .
C65 C 0.05216(9) 0.3778(2) 0.62125(14) 0.0803(11) Uani 1 1 d . . .
H65 H 0.0668 0.4008 0.6127 0.096 Uiso 1 1 calc R . .
C66 C 0.04856(11) 0.2976(2) 0.60281(19) 0.1106(15) Uani 1 1 d . . .
H66A H 0.0687 0.2747 0.6223 0.166 Uiso 1 1 calc R . .
H66B H 0.0392 0.2947 0.5612 0.166 Uiso 1 1 calc R . .
H66C H 0.0355 0.2731 0.6134 0.166 Uiso 1 1 calc R . .
C67 C 0.02137(10) 0.4183(3) 0.58715(17) 0.1074(15) Uani 1 1 d . . .
H67A H 0.0066 0.3964 0.5947 0.161 Uiso 1 1 calc R . .
H67B H 0.0136 0.4155 0.5460 0.161 Uiso 1 1 calc R . .
H67C H 0.0245 0.4685 0.5992 0.161 Uiso 1 1 calc R . .
C68 C 0.93053(7) 0.06772(16) 0.65997(13) 0.0541(7) Uani 1 1 d . . .
C69 C 0.92694(8) 0.14269(16) 0.66946(14) 0.0581(8) Uani 1 1 d . . .
C70 C 0.91400(8) 0.19189(17) 0.62492(16) 0.0713(9) Uani 1 1 d . . .
H70 H 0.9121 0.2404 0.6326 0.086 Uiso 1 1 calc R . .
C71 C 0.90367(9) 0.17048(18) 0.56818(16) 0.0754(10) Uani 1 1 d . . .
H71 H 0.8962 0.2052 0.5385 0.090 Uiso 1 1 calc R . .
C72 C 0.90444(8) 0.09879(18) 0.55564(14) 0.0669(9) Uani 1 1 d . . .
H72 H 0.8964 0.0844 0.5171 0.080 Uiso 1 1 calc R . .
C73 C 0.91740(7) 0.04636(16) 0.60069(13) 0.0563(8) Uani 1 1 d . . .
C74 C 0.91754(8) -0.02922(17) 0.58921(13) 0.0601(8) Uani 1 1 d . . .
C75 C 0.93111(7) -0.07745(16) 0.63478(12) 0.0605(8) Uani 1 1 d . . .
H75 H 0.9305 -0.1275 0.6284 0.073 Uiso 1 1 calc R . .
C76 C 0.94580(7) -0.04897(16) 0.69094(13) 0.0567(8) Uani 1 1 d . . .
C77 C 0.90004(9) -0.12306(18) 0.51674(14) 0.0765(10) Uani 1 1 d . . .
H77A H 0.8869 -0.1466 0.5281 0.092 Uiso 1 1 calc R . .
H77B H 0.9202 -0.1471 0.5369 0.092 Uiso 1 1 calc R . .
C78 C 0.88556(11) -0.1286(2) 0.45258(16) 0.0909(12) Uani 1 1 d . . .
H78 H 0.8991 -0.1030 0.4426 0.109 Uiso 1 1 calc R . .
C79 C 0.85401(11) -0.0919(3) 0.41980(18) 0.1155(16) Uani 1 1 d . . .
H79A H 0.8401 -0.1166 0.4282 0.173 Uiso 1 1 calc R . .
H79B H 0.8458 -0.0940 0.3785 0.173 Uiso 1 1 calc R . .
H79C H 0.8561 -0.0418 0.4319 0.173 Uiso 1 1 calc R . .
C80 C 0.88418(14) -0.2082(2) 0.4357(2) 0.1295(19) Uani 1 1 d . . .
H80A H 0.9049 -0.2282 0.4559 0.194 Uiso 1 1 calc R . .
H80B H 0.8752 -0.2118 0.3942 0.194 Uiso 1 1 calc R . .
H80C H 0.8716 -0.2350 0.4463 0.194 Uiso 1 1 calc R . .
C81 C 0.96261(8) -0.10161(16) 0.74186(13) 0.0639(9) Uani 1 1 d . . .
C82 C 0.99517(8) -0.09828(17) 0.85009(13) 0.0645(9) Uani 1 1 d . . .
C83 C 0.99624(9) -0.17099(19) 0.86319(16) 0.0857(12) Uani 1 1 d . . .
H83 H 0.9879 -0.2057 0.8335 0.103 Uiso 1 1 calc R . .
C84 C 1.00994(10) -0.1925(2) 0.92168(17) 0.0970(14) Uani 1 1 d . . .
H84 H 1.0105 -0.2419 0.9301 0.116 Uiso 1 1 calc R . .
C85 C 1.02230(9) -0.1443(2) 0.96618(16) 0.0872(12) Uani 1 1 d . . .
H85 H 1.0309 -0.1608 1.0044 0.105 Uiso 1 1 calc R . .
C86 C 1.02229(8) -0.06981(19) 0.95524(13) 0.0657(9) Uani 1 1 d . . .
C87 C 1.03536(8) -0.0147(2) 0.99830(13) 0.0663(9) Uani 1 1 d . . .
C88 C 1.03504(8) 0.05658(18) 0.98296(12) 0.0646(9) Uani 1 1 d . . .
H88 H 1.0436 0.0933 1.0111 0.078 Uiso 1 1 calc R . .
C89 C 1.02131(7) 0.07245(17) 0.92299(12) 0.0557(8) Uani 1 1 d . . .
C90 C 1.00902(7) -0.04601(17) 0.89632(12) 0.0577(8) Uani 1 1 d . . .
C91 C 1.06324(9) 0.0139(2) 1.10062(13) 0.0779(10) Uani 1 1 d . . .
H91A H 1.0488 0.0524 1.0952 0.094 Uiso 1 1 calc R . .
H91B H 1.0806 0.0356 1.1002 0.094 Uiso 1 1 calc R . .
C92 C 1.07496(9) -0.0239(2) 1.15857(14) 0.0854(12) Uani 1 1 d . . .
H92 H 1.0570 -0.0450 1.1577 0.102 Uiso 1 1 calc R . .
C93 C 1.09739(11) -0.0853(3) 1.16881(16) 0.1060(15) Uani 1 1 d . . .
H93A H 1.0869 -0.1212 1.1385 0.159 Uiso 1 1 calc R . .
H93B H 1.1046 -0.1075 1.2061 0.159 Uiso 1 1 calc R . .
H93C H 1.1149 -0.0661 1.1683 0.159 Uiso 1 1 calc R . .
C94 C 1.08942(11) 0.0319(3) 1.20675(16) 0.1082(15) Uani 1 1 d . . .
H94A H 1.1071 0.0535 1.2084 0.162 Uiso 1 1 calc R . .
H94B H 1.0960 0.0086 1.2435 0.162 Uiso 1 1 calc R . .
H94C H 1.0744 0.0691 1.1993 0.162 Uiso 1 1 calc R . .
C95 C 1.02100(7) 0.14855(16) 0.90536(12) 0.0546(8) Uani 1 1 d . . .
C96 C 1.01549(7) 0.23709(15) 0.85066(12) 0.0531(7) Uani 1 1 d . . .
C97 C 1.00793(7) 0.27776(15) 0.79777(12) 0.0549(8) Uani 1 1 d . . .
C98 C 1.00870(9) 0.35293(16) 0.80036(14) 0.0709(10) Uani 1 1 d . . .
H98 H 1.0149 0.3772 0.8352 0.085 Uiso 1 1 calc R . .
C99 C 1.0000 0.3912(2) 0.7500 0.0821(16) Uani 1 2 d S . .
C100 C 1.00640(19) 0.5117(3) 0.7820(3) 0.075(2) Uani 0.50 1 d PD A -1
H10C H 1.0258 0.5005 0.8182 0.090 Uiso 0.50 1 calc PR A -1
H10D H 0.9903 0.5170 0.7910 0.090 Uiso 0.50 1 calc PR A -1
C101 C 1.0102(2) 0.5884(3) 0.7563(5) 0.119(4) Uani 0.50 1 d PD A -1
C102 C 1.01217(19) 0.6310(4) 0.8052(3) 0.207(4) Uani 1 1 d D A -1
H10E H 0.9921 0.6504 0.7940 0.311 Uiso 1 1 d R A -1
H10F H 1.0268 0.6703 0.8161 0.311 Uiso 1 1 d R A -1
H10G H 1.0192 0.5986 0.8379 0.311 Uiso 1 1 d R A -1
C103 C 0.16813(11) 0.1361(2) 0.19315(19) 0.1003(13) Uani 1 1 d . . .
H103 H 0.1538 0.1669 0.1978 0.120 Uiso 1 1 calc R . .
C104 C 0.06285(12) 0.2670(2) 0.06386(17) 0.1065(15) Uani 1 1 d . . .
H104 H 0.0475 0.2428 0.0272 0.128 Uiso 1 1 calc R . .
Cl1 Cl 0.17245(4) 0.05528(8) 0.22891(7) 0.1551(6) Uani 1 1 d . . .
Cl2 Cl 0.15150(6) 0.12060(9) 0.11894(7) 0.2059(10) Uani 1 1 d . . .
Cl3 Cl 0.20239(4) 0.18096(9) 0.22296(8) 0.1618(6) Uani 1 1 d . . .
Cl4 Cl 0.09483(4) 0.29130(8) 0.05920(6) 0.1276(5) Uani 1 1 d . . .
Cl5 Cl 0.07437(4) 0.20513(7) 0.12095(6) 0.1317(5) Uani 1 1 d . . .
Cl6 Cl 0.04537(3) 0.34367(7) 0.07247(5) 0.1186(4) Uani 1 1 d . . .
N1 N 0.23333(10) 0.6296(2) 0.94828(19) 0.1063(12) Uani 1 1 d U . .
N2 N 0.21761(7) 0.48213(15) 0.95960(11) 0.0686(7) Uani 1 1 d . . .
N3 N 0.18024(6) 0.40852(14) 0.86327(11) 0.0676(7) Uani 1 1 d . . .
H3A H 0.1796 0.4547 0.8684 0.081 Uiso 1 1 calc R . .
N4 N 0.15704(6) 0.51196(12) 0.78184(10) 0.0516(6) Uani 1 1 d . . .
N5 N 0.14567(8) 0.69570(14) 0.72916(11) 0.0794(9) Uani 1 1 d . . .
N6 N 0.14992(8) 0.75568(14) 0.76433(12) 0.0835(9) Uani 1 1 d . . .
N7 N 0.16927(6) 0.73840(13) 0.91313(10) 0.0587(7) Uani 1 1 d . . .
N8 N 0.19522(8) 0.77454(15) 1.06351(12) 0.0883(10) Uani 1 1 d . . .
N9 N 0.19828(8) 0.71861(16) 1.10155(12) 0.0848(9) Uani 1 1 d . . .
N10 N 0.17295(6) 0.53702(13) 1.04817(10) 0.0553(6) Uani 1 1 d . . .
N11 N 0.14362(6) 0.44102(13) 0.96398(10) 0.0610(7) Uani 1 1 d . . .
H11A H 0.1471 0.4864 0.9613 0.073 Uiso 1 1 calc R . .
N12 N 0.11142(6) 0.52659(13) 0.87426(10) 0.0538(6) Uani 1 1 d . . .
N13 N 0.10197(7) 0.67740(15) 0.89420(13) 0.0681(7) Uani 1 1 d . . .
N14 N 0.93485(7) 0.16933(16) 0.72695(13) 0.0727(8) Uani 1 1 d . . .
N15 N 0.94553(6) 0.01949(13) 0.70458(10) 0.0557(6) Uani 1 1 d . . .
N16 N 0.98055(6) -0.06839(13) 0.79374(10) 0.0636(7) Uani 1 1 d . . .
H16A H 0.9835 -0.0224 0.7922 0.076 Uiso 1 1 calc R . .
N17 N 1.00838(6) 0.02467(13) 0.88072(10) 0.0550(6) Uani 1 1 d . . .
N18 N 1.02832(7) 0.20598(14) 0.93729(11) 0.0701(8) Uani 1 1 d . . .
N19 N 1.02479(7) 0.26477(14) 0.90119(11) 0.0710(8) Uani 1 1 d . . .
N20 N 1.0000 0.23846(17) 0.7500 0.0532(9) Uani 1 2 d S . .
O1 O 0.23557(14) 0.6884(3) 0.9406(2) 0.201(2) Uani 1 1 d . . .
O2 O 0.2245(2) 0.5967(3) 0.9094(3) 0.361(6) Uani 1 1 d . . .
O3 O 0.25180(7) 0.4020(2) 1.12604(11) 0.1076(10) Uani 1 1 d . . .
O4 O 0.19732(8) 0.30156(13) 0.91403(11) 0.1125(11) Uani 1 1 d . . .
O5 O 0.11560(5) 0.45905(12) 0.60547(9) 0.0710(6) Uani 1 1 d . . .
O6 O 0.15518(5) 0.65649(9) 0.81398(8) 0.0523(5) Uani 1 1 d . . .
O7 O 0.16420(9) 0.96442(13) 0.89555(13) 0.1236(12) Uani 1 1 d . . .
O8 O 0.17918(5) 0.67173(10) 1.01391(8) 0.0590(5) Uani 1 1 d . . .
O9 O 0.21156(6) 0.48238(15) 1.22297(9) 0.0898(8) Uani 1 1 d . . .
O10 O 0.12179(7) 0.34048(12) 0.90726(10) 0.0938(9) Uani 1 1 d . . .
O11 O 0.07107(5) 0.45774(12) 0.70212(8) 0.0682(6) Uani 1 1 d . . .
O12 O 0.10104(9) 0.63672(15) 0.92772(13) 0.1265(13) Uani 1 1 d . . .
O13 O 0.10812(7) 0.74178(13) 0.90503(12) 0.0945(8) Uani 1 1 d . . .
O14 O 0.93698(8) 0.23486(15) 0.73541(13) 0.1127(10) Uani 1 1 d . . .
O15 O 0.93983(11) 0.12873(17) 0.76415(15) 0.1451(16) Uani 1 1 d . . .
O16 O 0.90374(6) -0.04657(11) 0.53239(9) 0.0736(6) Uani 1 1 d . . .
O17 O 0.95955(6) -0.16701(12) 0.73482(10) 0.0944(9) Uani 1 1 d . . .
O18 O 1.04787(6) -0.03842(14) 1.05414(9) 0.0817(7) Uani 1 1 d . . .
O19 O 1.01279(5) 0.16357(10) 0.84976(7) 0.0527(5) Uani 1 1 d . . .
O20 O 1.0000 0.4643(2) 0.7500 0.159(2) Uani 1 2 d SU . .
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
C2 C1 C6 122.1(4) . .
C2 C1 N1 116.4(4) . .
C6 C1 N1 121.4(3) . .
C1 C2 C3 120.3(5) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 120.7(5) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 120.3(5) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 121.0(4) . .
C6 C5 C7 116.1(3) . .
C4 C5 C7 122.9(4) . .
N2 C6 C5 124.2(4) . .
N2 C6 C1 120.3(3) . .
C5 C6 C1 115.5(4) . .
O3 C7 C8 126.7(4) . .
O3 C7 C5 113.7(4) . .
C8 C7 C5 119.6(3) . .
C7 C8 C9 118.0(4) . .
C7 C8 H8 121.0 . .
C9 C8 H8 121.0 . .
N2 C9 C8 125.4(3) . .
N2 C9 C14 115.0(3) . .
C8 C9 C14 119.5(3) . .
O3 C10 C11 105.3(4) . .
O3 C10 H10A 110.7 . .
C11 C10 H10A 110.7 . .
O3 C10 H10B 110.7 . .
C11 C10 H10B 110.7 . .
H10A C10 H10B 108.8 . .
C13 C11 C12 114.2(5) . .
C13 C11 C10 107.2(5) . .
C12 C11 C10 111.6(5) . .
C13 C11 H11 107.9 . .
C12 C11 H11 107.9 . .
C10 C11 H11 107.9 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O4 C14 N3 124.8(3) . .
O4 C14 C9 121.5(3) . .
N3 C14 C9 113.7(3) . .
C16 C15 N3 125.0(3) . .
C16 C15 C23 119.4(3) . .
N3 C15 C23 115.6(3) . .
C15 C16 C17 120.0(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 122.3(3) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C17 C18 C19 119.8(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C20 123.0(3) . .
C18 C19 C23 119.3(3) . .
C20 C19 C23 117.6(3) . .
O5 C20 C21 125.4(3) . .
O5 C20 C19 115.3(3) . .
C21 C20 C19 119.3(3) . .
C20 C21 C22 118.0(3) . .
C20 C21 H21 121.0 . .
C22 C21 H21 121.0 . .
N4 C22 C21 125.7(3) . .
N4 C22 C28 117.8(2) . .
C21 C22 C28 116.5(3) . .
N4 C23 C19 123.4(3) . .
N4 C23 C15 117.5(3) . .
C19 C23 C15 119.1(3) . .
O5 C24 C25 108.8(3) . .
O5 C24 H24A 109.9 . .
C25 C24 H24A 109.9 . .
O5 C24 H24B 109.9 . .
C25 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
C26 C25 C27 111.7(4) . .
C26 C25 C24 109.2(3) . .
C27 C25 C24 111.6(3) . .
C26 C25 H25 108.1 . .
C27 C25 H25 108.1 . .
C24 C25 H25 108.1 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N5 C28 O6 112.9(3) . .
N5 C28 C22 126.2(3) . .
O6 C28 C22 120.9(2) . .
N6 C29 O6 112.4(3) . .
N6 C29 C30 126.0(3) . .
O6 C29 C30 121.7(2) . .
N7 C30 C31 124.3(3) . .
N7 C30 C29 118.1(3) . .
C31 C30 C29 117.6(3) . .
C32 C31 C30 119.0(3) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
O7 C32 C31 115.2(3) . .
O7 C32 C33 126.3(3) . .
C31 C32 C33 118.5(3) . .
C32 C33 C34 117.9(3) . .
C32 C33 H33 121.1 . .
C34 C33 H33 121.1 . .
N7 C34 C33 125.2(3) . .
N7 C34 C39 116.9(3) . .
C33 C34 C39 117.9(3) . .
O7 C35 C36 109.5(4) . .
O7 C35 H35A 109.8 . .
C36 C35 H35A 109.8 . .
O7 C35 H35B 109.8 . .
C36 C35 H35B 109.8 . .
H35A C35 H35B 108.2 . .
C37 C36 C35 124.6(5) . .
C37 C36 C38 124.9(5) . .
C35 C36 C38 109.3(4) . .
C37 C36 H36 93.7 . .
C35 C36 H36 93.7 . .
C38 C36 H36 93.7 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N8 C39 O8 112.5(3) . .
N8 C39 C34 126.7(3) . .
O8 C39 C34 120.9(2) . .
N9 C40 O8 112.7(3) . .
N9 C40 C41 127.9(3) . .
O8 C40 C41 119.4(3) . .
N10 C41 C42 124.7(3) . .
N10 C41 C40 116.6(3) . .
C42 C41 C40 118.8(3) . .
C43 C42 C41 118.2(3) . .
C43 C42 H42 120.9 . .
C41 C42 H42 120.9 . .
O9 C43 C42 125.5(3) . .
O9 C43 C44 114.6(3) . .
C42 C43 C44 119.9(3) . .
C45 C44 C43 124.4(3) . .
C45 C44 C49 118.8(3) . .
C43 C44 C49 116.8(3) . .
C46 C45 C44 120.3(3) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C47 122.3(3) . .
C45 C46 H46 118.9 . .
C47 C46 H46 118.9 . .
C48 C47 C46 119.1(3) . .
C48 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
C47 C48 N11 125.5(3) . .
C47 C48 C49 119.8(3) . .
N11 C48 C49 114.7(3) . .
N10 C49 C48 117.1(2) . .
N10 C49 C44 123.2(3) . .
C48 C49 C44 119.7(3) . .
O9 C50 C51 108.0(4) . .
O9 C50 H50A 110.1 . .
C51 C50 H50A 110.1 . .
O9 C50 H50B 110.1 . .
C51 C50 H50B 110.1 . .
H50A C50 H50B 108.4 . .
C53 C51 C50 110.8(4) . .
C53 C51 C52 112.8(5) . .
C50 C51 C52 108.8(5) . .
C53 C51 H51 108.1 . .
C50 C51 H51 108.1 . .
C52 C51 H51 108.1 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O10 C54 N11 125.1(3) . .
O10 C54 C55 122.2(3) . .
N11 C54 C55 112.7(3) . .
N12 C55 C56 126.2(3) . .
N12 C55 C54 115.3(2) . .
C56 C55 C54 118.5(3) . .
C57 C56 C55 117.3(3) . .
C57 C56 H56 121.4 . .
C55 C56 H56 121.4 . .
O11 C57 C56 126.0(3) . .
O11 C57 C58 114.5(3) . .
C56 C57 C58 119.5(3) . .
C63 C58 C59 120.2(3) . .
C63 C58 C57 117.6(3) . .
C59 C58 C57 122.2(3) . .
C60 C59 C58 120.1(3) . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C60 C61 120.5(3) . .
C59 C60 H60 119.7 . .
C61 C60 H60 119.7 . .
C62 C61 C60 120.4(3) . .
C62 C61 H61 119.8 . .
C60 C61 H61 119.8 . .
C61 C62 C63 121.8(3) . .
C61 C62 N13 115.9(3) . .
C63 C62 N13 122.1(3) . .
N12 C63 C58 122.5(3) . .
N12 C63 C62 120.8(2) . .
C58 C63 C62 116.7(3) . .
O11 C64 C65 107.0(3) . .
O11 C64 H64A 110.3 . .
C65 C64 H64A 110.3 . .
O11 C64 H64B 110.3 . .
C65 C64 H64B 110.3 . .
H64A C64 H64B 108.6 . .
C64 C65 C67 112.1(3) . .
C64 C65 C66 108.9(3) . .
C67 C65 C66 111.5(3) . .
C64 C65 H65 108.1 . .
C67 C65 H65 108.1 . .
C66 C65 H65 108.1 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
N15 C68 C73 121.7(3) . .
N15 C68 C69 122.3(3) . .
C73 C68 C69 116.0(3) . .
C70 C69 C68 121.8(3) . .
C70 C69 N14 116.6(3) . .
C68 C69 N14 121.5(3) . .
C69 C70 C71 120.7(3) . .
C69 C70 H70 119.7 . .
C71 C70 H70 119.7 . .
C72 C71 C70 120.2(3) . .
C72 C71 H71 119.9 . .
C70 C71 H71 119.9 . .
C71 C72 C73 120.3(3) . .
C71 C72 H72 119.8 . .
C73 C72 H72 119.8 . .
C72 C73 C74 122.1(3) . .
C72 C73 C68 120.5(3) . .
C74 C73 C68 117.4(3) . .
O16 C74 C75 125.6(3) . .
O16 C74 C73 114.9(3) . .
C75 C74 C73 119.5(3) . .
C74 C75 C76 117.4(3) . .
C74 C75 H75 121.3 . .
C76 C75 H75 121.3 . .
N15 C76 C75 126.0(3) . .
N15 C76 C81 116.1(3) . .
C75 C76 C81 117.9(3) . .
O16 C77 C78 108.3(3) . .
O16 C77 H77A 110.0 . .
C78 C77 H77A 110.0 . .
O16 C77 H77B 110.0 . .
C78 C77 H77B 110.0 . .
H77A C77 H77B 108.4 . .
C77 C78 C79 111.4(4) . .
C77 C78 C80 109.4(3) . .
C79 C78 C80 112.7(4) . .
C77 C78 H78 107.7 . .
C79 C78 H78 107.7 . .
C80 C78 H78 107.7 . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O17 C81 N16 124.9(3) . .
O17 C81 C76 121.6(3) . .
N16 C81 C76 113.5(3) . .
C83 C82 N16 125.8(3) . .
C83 C82 C90 119.5(3) . .
N16 C82 C90 114.6(3) . .
C82 C83 C84 119.4(3) . .
C82 C83 H83 120.3 . .
C84 C83 H83 120.3 . .
C85 C84 C83 122.5(3) . .
C85 C84 H84 118.7 . .
C83 C84 H84 118.7 . .
C84 C85 C86 120.3(3) . .
C84 C85 H85 119.9 . .
C86 C85 H85 119.9 . .
C85 C86 C87 125.3(3) . .
C85 C86 C90 118.8(3) . .
C87 C86 C90 115.9(3) . .
O18 C87 C88 124.4(3) . .
O18 C87 C86 115.0(3) . .
C88 C87 C86 120.6(3) . .
C87 C88 C89 117.6(3) . .
C87 C88 H88 121.2 . .
C89 C88 H88 121.2 . .
N17 C89 C88 125.2(3) . .
N17 C89 C95 116.1(2) . .
C88 C89 C95 118.7(3) . .
N17 C90 C86 123.9(3) . .
N17 C90 C82 116.7(3) . .
C86 C90 C82 119.4(3) . .
O18 C91 C92 109.3(3) . .
O18 C91 H91A 109.8 . .
C92 C91 H91A 109.8 . .
O18 C91 H91B 109.8 . .
C92 C91 H91B 109.8 . .
H91A C91 H91B 108.3 . .
C94 C92 C91 109.1(3) . .
C94 C92 C93 111.9(4) . .
C91 C92 C93 111.8(3) . .
C94 C92 H92 108.0 . .
C91 C92 H92 108.0 . .
C93 C92 H92 108.0 . .
C92 C93 H93A 109.5 . .
C92 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C92 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C92 C94 H94A 109.5 . .
C92 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C92 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
N18 C95 O19 112.7(3) . .
N18 C95 C89 127.6(3) . .
O19 C95 C89 119.7(2) . .
N19 C96 O19 112.8(2) . .
N19 C96 C97 126.1(3) . .
O19 C96 C97 121.1(2) . .
N20 C97 C98 124.9(3) . .
N20 C97 C96 116.9(3) . .
C98 C97 C96 118.2(2) . .
C99 C98 C97 118.3(3) . .
C99 C98 H98 120.9 . .
C97 C98 H98 120.9 . .
O20 C99 C98 120.6(2) . 2_756
O20 C99 C98 120.6(2) . .
C98 C99 C98 118.7(4) 2_756 .
O20 C100 C101 112.7(6) . .
O20 C100 H10C 109.1 . .
C101 C100 H10C 109.1 . .
O20 C100 H10D 109.1 . .
C101 C100 H10D 109.1 . .
H10C C100 H10D 107.8 . .
C102 C101 C100 92.3(7) . .
C101 C102 H10E 110.6 . .
C101 C102 H10F 109.8 . .
H10E C102 H10F 109.5 . .
C101 C102 H10G 107.9 . .
H10E C102 H10G 109.5 . .
H10F C102 H10G 109.5 . .
Cl3 C103 Cl1 111.1(3) . .
Cl3 C103 Cl2 112.0(3) . .
Cl1 C103 Cl2 110.3(2) . .
Cl3 C103 H103 107.8 . .
Cl1 C103 H103 107.8 . .
Cl2 C103 H103 107.8 . .
Cl6 C104 Cl5 111.2(2) . .
Cl6 C104 Cl4 111.2(2) . .
Cl5 C104 Cl4 110.0(3) . .
Cl6 C104 H104 108.1 . .
Cl5 C104 H104 108.1 . .
Cl4 C104 H104 108.1 . .
O2 N1 O1 113.0(5) . .
O2 N1 C1 122.0(5) . .
O1 N1 C1 125.0(5) . .
C9 N2 C6 116.4(3) . .
C14 N3 C15 128.6(3) . .
C14 N3 H3A 115.7 . .
C15 N3 H3A 115.7 . .
C22 N4 C23 115.9(2) . .
C28 N5 N6 105.9(2) . .
C29 N6 N5 106.6(2) . .
C34 N7 C30 115.1(3) . .
C39 N8 N9 106.1(3) . .
C40 N9 N8 106.1(3) . .
C41 N10 C49 117.2(2) . .
C54 N11 C48 129.2(3) . .
C54 N11 H11A 115.4 . .
C48 N11 H11A 115.4 . .
C55 N12 C63 116.5(2) . .
O12 N13 O13 122.2(3) . .
O12 N13 C62 119.1(3) . .
O13 N13 C62 118.7(3) . .
O15 N14 O14 120.8(3) . .
O15 N14 C69 120.8(3) . .
O14 N14 C69 118.3(3) . .
C76 N15 C68 117.4(2) . .
C81 N16 C82 128.9(3) . .
C81 N16 H16A 115.5 . .
C82 N16 H16A 115.5 . .
C89 N17 C90 116.8(2) . .
C95 N18 N19 106.2(2) . .
C96 N19 N18 105.9(2) . .
C97 N20 C97 114.9(3) . 2_756
C7 O3 C10 118.7(4) . .
C20 O5 C24 117.8(2) . .
C28 O6 C29 102.2(2) . .
C32 O7 C35 118.6(3) . .
C40 O8 C39 102.7(2) . .
C43 O9 C50 118.0(3) . .
C57 O11 C64 118.3(2) . .
C74 O16 C77 118.1(2) . .
C87 O18 C91 118.2(3) . .
C96 O19 C95 102.3(2) . .
C100 O20 C100 81.1(6) . 2_756
C100 O20 C99 139.5(3) . .
C100 O20 C99 139.5(3) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.345(5) .
C1 C6 1.433(5) .
C1 N1 1.455(5) .
C2 C3 1.371(6) .
C2 H2 0.9300 .
C3 C4 1.342(6) .
C3 H3 0.9300 .
C4 C5 1.405(6) .
C4 H4 0.9300 .
C5 C6 1.391(5) .
C5 C7 1.428(6) .
C6 N2 1.352(4) .
C7 O3 1.345(4) .
C7 C8 1.360(5) .
C8 C9 1.386(4) .
C8 H8 0.9300 .
C9 N2 1.307(4) .
C9 C14 1.513(5) .
C10 O3 1.430(5) .
C10 C11 1.541(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C13 1.485(8) .
C11 C12 1.491(8) .
C11 H11 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 O4 1.222(4) .
C14 N3 1.350(4) .
C15 C16 1.380(4) .
C15 N3 1.389(4) .
C15 C23 1.424(4) .
C16 C17 1.387(5) .
C16 H16 0.9300 .
C17 C18 1.349(5) .
C17 H17 0.9300 .
C18 C19 1.409(4) .
C18 H18 0.9300 .
C19 C20 1.410(4) .
C19 C23 1.416(4) .
C20 O5 1.345(3) .
C20 C21 1.363(4) .
C21 C22 1.413(4) .
C21 H21 0.9300 .
C22 N4 1.314(3) .
C22 C28 1.476(4) .
C23 N4 1.362(3) .
C24 O5 1.433(4) .
C24 C25 1.518(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.508(5) .
C25 C27 1.518(6) .
C25 H25 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 N5 1.276(4) .
C28 O6 1.354(3) .
C29 N6 1.278(4) .
C29 O6 1.354(3) .
C29 C30 1.464(4) .
C30 N7 1.337(4) .
C30 C31 1.379(4) .
C31 C32 1.369(5) .
C31 H31 0.9300 .
C32 O7 1.365(4) .
C32 C33 1.381(5) .
C33 C34 1.381(4) .
C33 H33 0.9300 .
C34 N7 1.331(4) .
C34 C39 1.465(4) .
C35 O7 1.404(5) .
C35 C36 1.510(6) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.348(6) .
C36 C38 1.520(7) .
C36 H36 0.9800 .
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 N8 1.290(4) .
C39 O8 1.355(3) .
C40 N9 1.288(4) .
C40 O8 1.351(3) .
C40 C41 1.456(4) .
C41 N10 1.312(4) .
C41 C42 1.413(4) .
C42 C43 1.358(5) .
C42 H42 0.9300 .
C43 O9 1.351(3) .
C43 C44 1.418(5) .
C44 C45 1.398(5) .
C44 C49 1.419(4) .
C45 C46 1.350(5) .
C45 H45 0.9300 .
C46 C47 1.404(5) .
C46 H46 0.9300 .
C47 C48 1.375(4) .
C47 H47 0.9300 .
C48 N11 1.394(3) .
C48 C49 1.418(4) .
C49 N10 1.357(4) .
C50 O9 1.439(5) .
C50 C51 1.509(5) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C53 1.498(7) .
C51 C52 1.519(7) .
C51 H51 0.9800 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 O10 1.212(3) .
C54 N11 1.346(4) .
C54 C55 1.508(4) .
C55 N12 1.312(3) .
C55 C56 1.410(4) .
C56 C57 1.356(4) .
C56 H56 0.9300 .
C57 O11 1.343(3) .
C57 C58 1.431(4) .
C58 C63 1.410(4) .
C58 C59 1.418(4) .
C59 C60 1.358(4) .
C59 H59 0.9300 .
C60 C61 1.380(5) .
C60 H60 0.9300 .
C61 C62 1.366(4) .
C61 H61 0.9300 .
C62 C63 1.413(4) .
C62 N13 1.468(4) .
C63 N12 1.362(3) .
C64 O11 1.443(4) .
C64 C65 1.500(4) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C67 1.517(6) .
C65 C66 1.529(5) .
C65 H65 0.9800 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 N15 1.353(4) .
C68 C73 1.421(4) .
C68 C69 1.426(4) .
C69 C70 1.359(4) .
C69 N14 1.464(4) .
C70 C71 1.385(5) .
C70 H70 0.9300 .
C71 C72 1.361(4) .
C71 H71 0.9300 .
C72 C73 1.407(4) .
C72 H72 0.9300 .
C73 C74 1.419(4) .
C74 O16 1.341(3) .
C74 C75 1.365(4) .
C75 C76 1.386(4) .
C75 H75 0.9300 .
C76 N15 1.309(4) .
C76 C81 1.515(4) .
C77 O16 1.446(4) .
C77 C78 1.481(5) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C79 1.511(6) .
C78 C80 1.519(6) .
C78 H78 0.9800 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 O17 1.210(3) .
C81 N16 1.342(4) .
C82 C83 1.371(4) .
C82 N16 1.400(4) .
C82 C90 1.426(4) .
C83 C84 1.400(5) .
C83 H83 0.9300 .
C84 C85 1.345(5) .
C84 H84 0.9300 .
C85 C86 1.396(5) .
C85 H85 0.9300 .
C86 C87 1.409(5) .
C86 C90 1.425(4) .
C87 O18 1.357(3) .
C87 C88 1.367(4) .
C88 C89 1.410(4) .
C88 H88 0.9300 .
C89 N17 1.304(4) .
C89 C95 1.470(4) .
C90 N17 1.356(4) .
C91 O18 1.434(4) .
C91 C92 1.512(4) .
C91 H91A 0.9700 .
C91 H91B 0.9700 .
C92 C94 1.501(6) .
C92 C93 1.517(6) .
C92 H92 0.9800 .
C93 H93A 0.9600 .
C93 H93B 0.9600 .
C93 H93C 0.9600 .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 N18 1.283(4) .
C95 O19 1.354(3) .
C96 N19 1.286(3) .
C96 O19 1.352(3) .
C96 C97 1.468(4) .
C97 N20 1.337(3) .
C97 C98 1.378(4) .
C98 C99 1.376(4) .
C98 H98 0.9300 .
C99 O20 1.339(6) .
C99 C98 1.376(4) 2_756
C100 O20 1.142(6) .
C100 C101 1.623(7) .
C100 H10C 0.9700 .
C100 H10D 0.9700 .
C101 C102 1.491(9) .
C102 H10E 0.9600 .
C102 H10F 0.9600 .
C102 H10G 0.9600 .
C103 Cl3 1.688(5) .
C103 Cl1 1.716(4) .
C103 Cl2 1.733(4) .
C103 H103 0.9800 .
C104 Cl6 1.741(5) .
C104 Cl5 1.743(5) .
C104 Cl4 1.748(5) .
C104 H104 0.9800 .
N1 O2 1.078(5) .
N1 O1 1.114(5) .
N3 H3A 0.8600 .
N5 N6 1.391(4) .
N8 N9 1.399(4) .
N11 H11A 0.8600 .
N13 O12 1.192(3) .
N13 O13 1.215(3) .
N14 O15 1.163(4) .
N14 O14 1.215(3) .
N16 H16A 0.8600 .
N18 N19 1.398(3) .
N20 C97 1.337(3) 2_756
O20 C100 1.142(6) 2_756
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
C6 C1 C2 C3 1.2(7) . .
N1 C1 C2 C3 -175.8(4) . .
C1 C2 C3 C4 1.7(8) . .
C2 C3 C4 C5 -1.8(7) . .
C3 C4 C5 C6 -0.9(7) . .
C3 C4 C5 C7 177.0(4) . .
C4 C5 C6 N2 -176.3(3) . .
C7 C5 C6 N2 5.7(5) . .
C4 C5 C6 C1 3.5(5) . .
C7 C5 C6 C1 -174.6(3) . .
C2 C1 C6 N2 176.1(4) . .
N1 C1 C6 N2 -7.1(5) . .
C2 C1 C6 C5 -3.7(6) . .
N1 C1 C6 C5 173.1(4) . .
C6 C5 C7 O3 178.0(3) . .
C4 C5 C7 O3 0.0(6) . .
C6 C5 C7 C8 -2.3(6) . .
C4 C5 C7 C8 179.7(4) . .
O3 C7 C8 C9 177.3(4) . .
C5 C7 C8 C9 -2.3(6) . .
C7 C8 C9 N2 4.5(6) . .
C7 C8 C9 C14 -177.2(3) . .
O3 C10 C11 C13 177.4(5) . .
O3 C10 C11 C12 -56.9(6) . .
N2 C9 C14 O4 162.7(4) . .
C8 C9 C14 O4 -15.8(6) . .
N2 C9 C14 N3 -15.9(5) . .
C8 C9 C14 N3 165.7(3) . .
N3 C15 C16 C17 -176.0(4) . .
C23 C15 C16 C17 2.9(6) . .
C15 C16 C17 C18 0.2(7) . .
C16 C17 C18 C19 -2.3(6) . .
C17 C18 C19 C20 -176.2(4) . .
C17 C18 C19 C23 1.2(5) . .
C18 C19 C20 O5 -2.3(5) . .
C23 C19 C20 O5 -179.7(3) . .
C18 C19 C20 C21 177.3(3) . .
C23 C19 C20 C21 -0.1(5) . .
O5 C20 C21 C22 179.9(3) . .
C19 C20 C21 C22 0.3(5) . .
C20 C21 C22 N4 0.1(5) . .
C20 C21 C22 C28 -179.7(3) . .
C18 C19 C23 N4 -178.0(3) . .
C20 C19 C23 N4 -0.5(5) . .
C18 C19 C23 C15 1.8(5) . .
C20 C19 C23 C15 179.4(3) . .
C16 C15 C23 N4 176.0(3) . .
N3 C15 C23 N4 -5.0(4) . .
C16 C15 C23 C19 -3.9(5) . .
N3 C15 C23 C19 175.1(3) . .
O5 C24 C25 C26 -178.1(3) . .
O5 C24 C25 C27 57.9(4) . .
N4 C22 C28 N5 164.9(3) . .
C21 C22 C28 N5 -15.3(5) . .
N4 C22 C28 O6 -16.0(4) . .
C21 C22 C28 O6 163.8(3) . .
N6 C29 C30 N7 -174.4(3) . .
O6 C29 C30 N7 5.2(5) . .
N6 C29 C30 C31 3.7(5) . .
O6 C29 C30 C31 -176.7(3) . .
N7 C30 C31 C32 1.0(6) . .
C29 C30 C31 C32 -177.0(3) . .
C30 C31 C32 O7 179.6(3) . .
C30 C31 C32 C33 0.2(6) . .
O7 C32 C33 C34 179.5(4) . .
C31 C32 C33 C34 -1.2(6) . .
C32 C33 C34 N7 1.2(6) . .
C32 C33 C34 C39 -177.1(3) . .
O7 C35 C36 C37 -14.3(12) . .
O7 C35 C36 C38 178.0(6) . .
N7 C34 C39 N8 169.1(4) . .
C33 C34 C39 N8 -12.4(6) . .
N7 C34 C39 O8 -11.1(5) . .
C33 C34 C39 O8 167.4(3) . .
N9 C40 C41 N10 173.5(4) . .
O8 C40 C41 N10 -8.2(5) . .
N9 C40 C41 C42 -6.8(6) . .
O8 C40 C41 C42 171.6(3) . .
N10 C41 C42 C43 1.3(5) . .
C40 C41 C42 C43 -178.4(3) . .
C41 C42 C43 O9 179.4(3) . .
C41 C42 C43 C44 -1.0(5) . .
O9 C43 C44 C45 -0.2(5) . .
C42 C43 C44 C45 -179.9(3) . .
O9 C43 C44 C49 -180.0(3) . .
C42 C43 C44 C49 0.4(5) . .
C43 C44 C45 C46 -177.8(4) . .
C49 C44 C45 C46 2.0(5) . .
C44 C45 C46 C47 -2.0(6) . .
C45 C46 C47 C48 0.1(6) . .
C46 C47 C48 N11 -176.1(3) . .
C46 C47 C48 C49 1.7(5) . .
C47 C48 C49 N10 177.9(3) . .
N11 C48 C49 N10 -4.0(4) . .
C47 C48 C49 C44 -1.7(5) . .
N11 C48 C49 C44 176.3(3) . .
C45 C44 C49 N10 -179.8(3) . .
C43 C44 C49 N10 0.0(5) . .
C45 C44 C49 C48 -0.1(5) . .
C43 C44 C49 C48 179.6(3) . .
O9 C50 C51 C53 58.9(6) . .
O9 C50 C51 C52 -176.5(4) . .
O10 C54 C55 N12 165.9(3) . .
N11 C54 C55 N12 -12.9(4) . .
O10 C54 C55 C56 -13.6(5) . .
N11 C54 C55 C56 167.6(3) . .
N12 C55 C56 C57 4.9(5) . .
C54 C55 C56 C57 -175.6(3) . .
C55 C56 C57 O11 177.7(3) . .
C55 C56 C57 C58 -2.8(5) . .
O11 C57 C58 C63 176.5(3) . .
C56 C57 C58 C63 -3.0(4) . .
O11 C57 C58 C59 -1.9(4) . .
C56 C57 C58 C59 178.6(3) . .
C63 C58 C59 C60 -2.1(5) . .
C57 C58 C59 C60 176.3(3) . .
C58 C59 C60 C61 -1.7(5) . .
C59 C60 C61 C62 1.9(5) . .
C60 C61 C62 C63 1.9(5) . .
C60 C61 C62 N13 -173.4(3) . .
C59 C58 C63 N12 -173.8(3) . .
C57 C58 C63 N12 7.7(4) . .
C59 C58 C63 C62 5.5(4) . .
C57 C58 C63 C62 -172.9(3) . .
C61 C62 C63 N12 173.9(3) . .
N13 C62 C63 N12 -11.1(4) . .
C61 C62 C63 C58 -5.5(4) . .
N13 C62 C63 C58 169.5(3) . .
O11 C64 C65 C67 -60.2(4) . .
O11 C64 C65 C66 176.0(3) . .
N15 C68 C69 C70 174.8(3) . .
C73 C68 C69 C70 -5.1(5) . .
N15 C68 C69 N14 -10.0(5) . .
C73 C68 C69 N14 170.1(3) . .
C68 C69 C70 C71 0.2(5) . .
N14 C69 C70 C71 -175.3(3) . .
C69 C70 C71 C72 4.4(6) . .
C70 C71 C72 C73 -3.7(5) . .
C71 C72 C73 C74 177.4(3) . .
C71 C72 C73 C68 -1.5(5) . .
N15 C68 C73 C72 -174.2(3) . .
C69 C68 C73 C72 5.7(4) . .
N15 C68 C73 C74 6.8(5) . .
C69 C68 C73 C74 -173.3(3) . .
C72 C73 C74 O16 -1.6(5) . .
C68 C73 C74 O16 177.4(3) . .
C72 C73 C74 C75 178.5(3) . .
C68 C73 C74 C75 -2.5(5) . .
O16 C74 C75 C76 176.5(3) . .
C73 C74 C75 C76 -3.6(5) . .
C74 C75 C76 N15 6.6(5) . .
C74 C75 C76 C81 -176.4(3) . .
O16 C77 C78 C79 -60.0(4) . .
O16 C77 C78 C80 174.8(4) . .
N15 C76 C81 O17 166.1(3) . .
C75 C76 C81 O17 -11.2(5) . .
N15 C76 C81 N16 -13.7(4) . .
C75 C76 C81 N16 169.0(3) . .
N16 C82 C83 C84 -175.7(4) . .
C90 C82 C83 C84 2.3(6) . .
C82 C83 C84 C85 -0.1(7) . .
C83 C84 C85 C86 -1.1(7) . .
C84 C85 C86 C87 -178.0(4) . .
C84 C85 C86 C90 0.0(6) . .
C85 C86 C87 O18 -2.0(5) . .
C90 C86 C87 O18 180.0(3) . .
C85 C86 C87 C88 177.7(4) . .
C90 C86 C87 C88 -0.3(5) . .
O18 C87 C88 C89 179.6(3) . .
C86 C87 C88 C89 -0.1(5) . .
C87 C88 C89 N17 1.2(5) . .
C87 C88 C89 C95 -179.3(3) . .
C85 C86 C90 N17 -178.4(3) . .
C87 C86 C90 N17 -0.3(5) . .
C85 C86 C90 C82 2.2(5) . .
C87 C86 C90 C82 -179.7(3) . .
C83 C82 C90 N17 177.2(3) . .
N16 C82 C90 N17 -4.6(4) . .
C83 C82 C90 C86 -3.3(5) . .
N16 C82 C90 C86 174.9(3) . .
O18 C91 C92 C94 -176.8(3) . .
O18 C91 C92 C93 58.9(4) . .
N17 C89 C95 N18 169.9(3) . .
C88 C89 C95 N18 -9.7(5) . .
N17 C89 C95 O19 -11.5(4) . .
C88 C89 C95 O19 169.0(3) . .
N19 C96 C97 N20 177.0(3) . .
O19 C96 C97 N20 -3.6(4) . .
N19 C96 C97 C98 -4.6(5) . .
O19 C96 C97 C98 174.7(3) . .
N20 C97 C98 C99 1.6(5) . .
C96 C97 C98 C99 -176.6(3) . .
C97 C98 C99 O20 179.3(2) . .
C97 C98 C99 C98 -0.7(2) . 2_756
O20 C100 C101 C102 170.3(7) . .
C2 C1 N1 O2 173.0(8) . .
C6 C1 N1 O2 -4.0(10) . .
C2 C1 N1 O1 -9.8(8) . .
C6 C1 N1 O1 173.2(6) . .
C8 C9 N2 C6 -1.5(5) . .
C14 C9 N2 C6 -179.9(3) . .
C5 C6 N2 C9 -3.8(5) . .
C1 C6 N2 C9 176.4(3) . .
O4 C14 N3 C15 -6.8(6) . .
C9 C14 N3 C15 171.7(3) . .
C16 C15 N3 C14 7.4(6) . .
C23 C15 N3 C14 -171.5(3) . .
C21 C22 N4 C23 -0.6(4) . .
C28 C22 N4 C23 179.2(3) . .
C19 C23 N4 C22 0.8(4) . .
C15 C23 N4 C22 -179.1(3) . .
O6 C28 N5 N6 0.0(4) . .
C22 C28 N5 N6 179.2(3) . .
O6 C29 N6 N5 0.1(4) . .
C30 C29 N6 N5 179.7(3) . .
C28 N5 N6 C29 -0.1(4) . .
C33 C34 N7 C30 -0.1(5) . .
C39 C34 N7 C30 178.3(3) . .
C31 C30 N7 C34 -1.1(5) . .
C29 C30 N7 C34 176.9(3) . .
O8 C39 N8 N9 -0.7(4) . .
C34 C39 N8 N9 179.1(3) . .
O8 C40 N9 N8 1.0(4) . .
C41 C40 N9 N8 179.4(3) . .
C39 N8 N9 C40 -0.1(4) . .
C42 C41 N10 C49 -1.0(5) . .
C40 C41 N10 C49 178.8(3) . .
C48 C49 N10 C41 -179.3(3) . .
C44 C49 N10 C41 0.3(4) . .
O10 C54 N11 C48 -10.3(6) . .
C55 C54 N11 C48 168.4(3) . .
C47 C48 N11 C54 4.1(6) . .
C49 C48 N11 C54 -173.8(3) . .
C56 C55 N12 C63 -0.5(5) . .
C54 C55 N12 C63 -180.0(3) . .
C58 C63 N12 C55 -6.0(4) . .
C62 C63 N12 C55 174.7(3) . .
C61 C62 N13 O12 154.0(4) . .
C63 C62 N13 O12 -21.3(5) . .
C61 C62 N13 O13 -25.4(4) . .
C63 C62 N13 O13 159.3(3) . .
C70 C69 N14 O15 163.9(4) . .
C68 C69 N14 O15 -11.5(5) . .
C70 C69 N14 O14 -18.2(5) . .
C68 C69 N14 O14 166.3(3) . .
C75 C76 N15 C68 -2.6(5) . .
C81 C76 N15 C68 -179.6(3) . .
C73 C68 N15 C76 -4.4(4) . .
C69 C68 N15 C76 175.7(3) . .
O17 C81 N16 C82 -11.2(6) . .
C76 C81 N16 C82 168.7(3) . .
C83 C82 N16 C81 6.5(6) . .
C90 C82 N16 C81 -171.6(3) . .
C88 C89 N17 C90 -1.7(5) . .
C95 C89 N17 C90 178.7(3) . .
C86 C90 N17 C89 1.3(5) . .
C82 C90 N17 C89 -179.3(3) . .
O19 C95 N18 N19 0.3(4) . .
C89 C95 N18 N19 179.0(3) . .
O19 C96 N19 N18 -0.8(4) . .
C97 C96 N19 N18 178.6(3) . .
C95 N18 N19 C96 0.3(4) . .
C98 C97 N20 C97 -0.8(3) . 2_756
C96 C97 N20 C97 177.4(3) . 2_756
C8 C7 O3 C10 9.3(6) . .
C5 C7 O3 C10 -171.0(4) . .
C11 C10 O3 C7 -179.6(4) . .
C21 C20 O5 C24 -8.6(5) . .
C19 C20 O5 C24 171.0(3) . .
C25 C24 O5 C20 -177.9(3) . .
N5 C28 O6 C29 0.1(4) . .
C22 C28 O6 C29 -179.2(3) . .
N6 C29 O6 C28 -0.1(4) . .
C30 C29 O6 C28 -179.7(3) . .
C31 C32 O7 C35 -170.8(4) . .
C33 C32 O7 C35 8.6(7) . .
C36 C35 O7 C32 177.1(5) . .
N9 C40 O8 C39 -1.4(4) . .
C41 C40 O8 C39 -180.0(3) . .
N8 C39 O8 C40 1.3(4) . .
C34 C39 O8 C40 -178.5(3) . .
C42 C43 O9 C50 -4.6(5) . .
C44 C43 O9 C50 175.7(3) . .
C51 C50 O9 C43 -175.1(3) . .
C56 C57 O11 C64 5.9(5) . .
C58 C57 O11 C64 -173.6(3) . .
C65 C64 O11 C57 -177.8(3) . .
C75 C74 O16 C77 6.3(5) . .
C73 C74 O16 C77 -173.6(3) . .
C78 C77 O16 C74 -177.7(3) . .
C88 C87 O18 C91 -3.4(5) . .
C86 C87 O18 C91 176.4(3) . .
C92 C91 O18 C87 179.3(3) . .
N19 C96 O19 C95 0.9(3) . .
C97 C96 O19 C95 -178.5(3) . .
N18 C95 O19 C96 -0.7(3) . .
C89 C95 O19 C96 -179.6(3) . .
C101 C100 O20 C100 -17.3(3) . 2_756
C101 C100 O20 C99 162.7(3) . .
C98 C99 O20 C100 -176.6(7) 2_756 .
C98 C99 O20 C100 3.4(7) . .
C98 C99 O20 C100 3.4(7) 2_756 2_756
C98 C99 O20 C100 -176.6(7) . 2_756
