#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:30:16 +0200 (dom 07 de ago de 2016) $
#$Revision: 185249 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/57/7225786.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_7225786
loop_
_publ_author_name
'Eichstaedt, K.'
'Wicher, B.'
'Gdaniec, M.'
'Połoński, T.'
_publ_section_title
;
 Halogen bonded polypseudorotaxanes based on a pillar[5]arene host
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5807
_journal_paper_doi               10.1039/C6CE01416J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'C45 H50 O10, C10 H14 N4, C10 H4 I2, 2(C Cl4)'
_chemical_formula_sum            'C67 H68 Cl8 I2 N4 O10'
_chemical_formula_weight         1626.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-13 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.7497(18)
_cell_angle_beta                 103.7900(18)
_cell_angle_gamma                102.4114(17)
_cell_formula_units_Z            2
_cell_length_a                   12.6235(2)
_cell_length_b                   16.2250(4)
_cell_length_c                   18.6220(4)
_cell_measurement_reflns_used    19123
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.03
_cell_measurement_theta_min      3.63
_cell_volume                     3609.26(14)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 5.1996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         4.919
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.036
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, 2014
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.319
_refine_diff_density_min         -2.406
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         14769
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0742P)²+5.2323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12372
_reflns_number_total             14769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01416j2.cif
_cod_data_source_block           MeP5A1-2
_cod_depositor_comments
'Adding full bibliography for 7225786--7225788.cif.'
_cod_original_cell_volume        3609.24(13)
_cod_database_code               7225786
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.153
_shelx_estimated_absorpt_t_max   0.824
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.27700(3) 0.14372(2) 0.55368(2) 0.05561(11) Uani 1 1 d . . . . .
C46 C 0.3484(4) 0.2633(3) 0.5347(3) 0.0411(9) Uani 1 1 d . . . . .
C47 C 0.3913(4) 0.3336(3) 0.5243(2) 0.0375(9) Uani 1 1 d . . . . .
C48 C 0.4449(3) 0.4182(3) 0.5120(2) 0.0315(8) Uani 1 1 d . . . . .
C49 C 0.5285(3) 0.4686(3) 0.5689(2) 0.0340(8) Uani 1 1 d . . . . .
H49A H 0.5481 0.4471 0.6162 0.041 Uiso 1 1 calc R U . . .
C50 C 0.4179(3) 0.4519(3) 0.4427(2) 0.0339(8) Uani 1 1 d . . . . .
H1CA H 0.3616 0.4191 0.4034 0.041 Uiso 1 1 calc R U . . .
I2 I 0.20736(2) 0.34566(2) -0.08366(2) 0.03973(9) Uani 1 1 d . . . . .
C51 C 0.1321(4) 0.2315(3) -0.0570(3) 0.0383(9) Uani 1 1 d . . . . .
C52 C 0.0921(4) 0.1631(3) -0.0408(2) 0.0355(8) Uani 1 1 d . . . . .
C53 C 0.0451(4) 0.0805(3) -0.0205(2) 0.0326(8) Uani 1 1 d . . . . .
C54 C 0.1111(3) 0.0386(3) 0.0306(2) 0.0336(8) Uani 1 1 d . . . . .
H2CA H 0.1873 0.0650 0.0517 0.040 Uiso 1 1 calc R U . . .
C55 C -0.0673(3) 0.0411(3) -0.0510(2) 0.0330(8) Uani 1 1 d . . . . .
H3CA H -0.1136 0.0688 -0.0857 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.07378(17) 0.81004(13) 0.21366(13) 0.0955(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1538(2) 0.89545(13) 0.35953(16) 0.1006(7) Uani 1 1 d . . . . .
Cl3 Cl 0.30694(14) 0.88861(11) 0.26972(11) 0.0760(4) Uani 1 1 d . . . . .
Cl4 Cl 0.20973(15) 0.73828(11) 0.33117(10) 0.0725(4) Uani 1 1 d . . . . .
C66 C 0.1850(5) 0.8326(4) 0.2931(4) 0.0638(15) Uani 1 1 d . . . . .
Cl5 Cl 0.37898(12) 0.72004(10) 0.14365(8) 0.0643(4) Uani 1 1 d . . . . .
Cl6 Cl 0.50505(11) 0.69931(9) 0.28953(7) 0.0538(3) Uani 1 1 d . . . . .
Cl7 Cl 0.31690(11) 0.56798(10) 0.21728(11) 0.0696(4) Uani 1 1 d . . . . .
Cl8 Cl 0.51902(10) 0.59858(8) 0.16546(7) 0.0510(3) Uani 1 1 d . . . . .
C67 C 0.4295(4) 0.6464(3) 0.2035(3) 0.0443(10) Uani 1 1 d . . . . .
O1 O 0.4060(2) 0.28558(19) 0.19655(17) 0.0386(6) Uani 1 1 d . . . . .
O2 O 0.6169(3) 0.1829(3) 0.4638(2) 0.0545(9) Uani 1 1 d D . . . .
O3 O 0.5138(2) -0.0015(2) 0.23341(17) 0.0379(6) Uani 1 1 d . . . . .
O4 O 0.5040(2) 0.17040(19) -0.02135(17) 0.0372(6) Uani 1 1 d . . . . .
O5 O 0.8185(2) 0.0095(2) 0.12168(17) 0.0380(6) Uani 1 1 d . . . . .
O6 O 0.9670(3) 0.3299(2) 0.03436(18) 0.0443(7) Uani 1 1 d . . . . .
O7 O 1.1745(3) 0.2035(2) 0.27934(18) 0.0411(7) Uani 1 1 d . . . . .
O8 O 1.0673(3) 0.5169(2) 0.27576(19) 0.0452(7) Uani 1 1 d . . . . .
O9 O 1.0426(2) 0.3176(2) 0.4995(2) 0.0464(8) Uani 1 1 d . . . . .
O10 O 0.7229(3) 0.4886(3) 0.3617(2) 0.0560(9) Uani 1 1 d . . . . .
C1 C 0.4445(3) 0.1764(3) 0.2727(2) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.4583(3) 0.2633(3) 0.2641(2) 0.0328(8) Uani 1 1 d . . . . .
C3 C 0.5240(3) 0.3215(3) 0.3221(3) 0.0371(9) Uani 1 1 d . . . . .
H3 H 0.5324 0.3803 0.3157 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5775(3) 0.2948(3) 0.3892(3) 0.0394(10) Uani 1 1 d . . . . .
C5 C 0.5620(3) 0.2079(3) 0.3979(3) 0.0410(10) Uani 1 1 d . . . . .
C6 C 0.4957(3) 0.1500(3) 0.3400(2) 0.0370(9) Uani 1 1 d . . . . .
H6A H 0.4856 0.0912 0.3469 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3751(3) 0.1131(2) 0.2090(2) 0.0328(8) Uani 1 1 d . . . . .
H7R H 0.3466 0.0589 0.2290 0.039 Uiso 1 1 calc R U . . .
H7S H 0.3099 0.1347 0.1823 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4435(3) 0.0982(2) 0.1555(2) 0.0297(7) Uani 1 1 d . . . . .
C9 C 0.5156(3) 0.0421(2) 0.1708(2) 0.0295(7) Uani 1 1 d . . . . .
C10 C 0.5845(3) 0.0336(2) 0.1244(2) 0.0289(7) Uani 1 1 d . . . . .
H10P H 0.6336 -0.0039 0.1362 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5838(3) 0.0784(2) 0.0612(2) 0.0280(7) Uani 1 1 d . . . . .
C12 C 0.5072(3) 0.1302(2) 0.0437(2) 0.0282(7) Uani 1 1 d . . . . .
C13 C 0.4398(3) 0.1403(2) 0.0912(2) 0.0307(8) Uani 1 1 d . . . . .
H13Q H 0.3899 0.1772 0.0790 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6644(3) 0.0705(2) 0.0137(2) 0.0292(7) Uani 1 1 d . . . . .
H14N H 0.6663 0.0102 0.0072 0.035 Uiso 1 1 calc R U . . .
H14O H 0.6367 0.0902 -0.0359 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7824(3) 0.1214(2) 0.0476(2) 0.0279(7) Uani 1 1 d . . . . .
C16 C 0.8575(3) 0.0899(3) 0.1015(2) 0.0308(7) Uani 1 1 d . . . . .
C17 C 0.9657(3) 0.1372(3) 0.1305(2) 0.0322(8) Uani 1 1 d . . . . .
H17L H 1.0160 0.1146 0.1670 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0016(3) 0.2172(3) 0.1071(2) 0.0321(8) Uani 1 1 d . . . . .
C19 C 0.9266(3) 0.2500(3) 0.0533(2) 0.0339(8) Uani 1 1 d . . . . .
C20 C 0.8184(3) 0.2018(3) 0.0237(2) 0.0311(8) Uani 1 1 d . . . . .
H20M H 0.7682 0.2240 -0.0133 0.037 Uiso 1 1 calc R U . . .
C21 C 1.1191(3) 0.2687(3) 0.1407(2) 0.0374(9) Uani 1 1 d . . . . .
H21J H 1.1425 0.3091 0.1050 0.045 Uiso 1 1 calc R U . . .
H21K H 1.1717 0.2306 0.1508 0.045 Uiso 1 1 calc R U . . .
C22 C 1.1242(3) 0.3170(3) 0.2123(2) 0.0309(8) Uani 1 1 d . . . . .
C23 C 1.1502(3) 0.2823(3) 0.2808(2) 0.0301(7) Uani 1 1 d . . . . .
C24 C 1.1489(3) 0.3262(3) 0.3453(2) 0.0306(8) Uani 1 1 d . . . . .
H24H H 1.1682 0.3024 0.3917 0.037 Uiso 1 1 calc R U . . .
C25 C 1.1198(3) 0.4041(3) 0.3428(2) 0.0304(8) Uani 1 1 d . . . . .
C26 C 1.0944(3) 0.4390(3) 0.2744(2) 0.0326(8) Uani 1 1 d . . . . .
C27 C 1.0970(3) 0.3953(3) 0.2102(2) 0.0326(8) Uani 1 1 d . . . . .
H27I H 1.0796 0.4197 0.1640 0.039 Uiso 1 1 calc R U . . .
C28 C 1.1124(3) 0.4487(3) 0.4131(2) 0.0378(9) Uani 1 1 d . . . . .
H28F H 1.1649 0.4324 0.4562 0.045 Uiso 1 1 calc R U . . .
H28G H 1.1352 0.5106 0.4103 0.045 Uiso 1 1 calc R U . . .
C29 C 0.9945(3) 0.4262(3) 0.4244(2) 0.0349(9) Uani 1 1 d . . . . .
C30 C 0.9623(3) 0.3606(3) 0.4674(2) 0.0372(9) Uani 1 1 d . . . . .
C31 C 0.8529(3) 0.3397(3) 0.4762(2) 0.0386(9) Uani 1 1 d . . . . .
H31D H 0.8327 0.2953 0.5065 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7731(3) 0.3834(3) 0.4408(2) 0.0392(10) Uani 1 1 d . . . . .
C33 C 0.8050(3) 0.4485(3) 0.3979(3) 0.0414(10) Uani 1 1 d . . . . .
C34 C 0.9151(3) 0.4705(3) 0.3900(3) 0.0401(9) Uani 1 1 d . . . . .
H34E H 0.9358 0.5160 0.3609 0.048 Uiso 1 1 calc R U . . .
C35 C 0.6546(3) 0.3588(3) 0.4496(3) 0.0431(10) Uani 1 1 d . . . . .
H35B H 0.6241 0.4102 0.4492 0.052 Uiso 1 1 calc R U . . .
H35C H 0.6558 0.3348 0.4983 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4086(4) 0.3732(3) 0.1875(3) 0.0483(11) Uani 1 1 d . . . . .
H36T H 0.3725 0.3944 0.2227 0.072 Uiso 1 1 calc R U . . .
H36U H 0.3687 0.3804 0.1369 0.072 Uiso 1 1 calc R U . . .
H36V H 0.4865 0.4049 0.1969 0.072 Uiso 1 1 calc R U . . .
C37 C 0.5687(8) 0.0994(6) 0.4860(6) 0.063(2) Uiso 0.656(12) 1 d . . P A 1
H37A H 0.4873 0.0916 0.4763 0.095 Uiso 0.656(12) 1 calc R U P A 1
H37B H 0.6002 0.0956 0.5389 0.095 Uiso 0.656(12) 1 calc R U P A 1
H37C H 0.5865 0.0553 0.4574 0.095 Uiso 0.656(12) 1 calc R U P A 1
C37' C 0.5496(15) 0.1383(14) 0.5082(10) 0.079(6) Uiso 0.344(12) 1 d D . P A 2
H37D H 0.4826 0.1611 0.5037 0.118 Uiso 0.344(12) 1 calc R U P A 2
H37E H 0.5923 0.1449 0.5601 0.118 Uiso 0.344(12) 1 calc R U P A 2
H37F H 0.5274 0.0782 0.4914 0.118 Uiso 0.344(12) 1 calc R U P A 2
C38 C 0.5786(6) -0.0638(5) 0.2455(4) 0.073(2) Uani 1 1 d . . . . .
H38A H 0.5525 -0.1064 0.2036 0.110 Uiso 1 1 calc R U . . .
H38B H 0.5706 -0.0910 0.2912 0.110 Uiso 1 1 calc R U . . .
H38C H 0.6575 -0.0370 0.2501 0.110 Uiso 1 1 calc R U . . .
C39 C 0.4046(4) 0.1990(4) -0.0516(3) 0.0506(12) Uani 1 1 d . . . . .
H39A H 0.3391 0.1530 -0.0536 0.076 Uiso 1 1 calc R U . . .
H39B H 0.4045 0.2167 -0.1017 0.076 Uiso 1 1 calc R U . . .
H39C H 0.4016 0.2470 -0.0202 0.076 Uiso 1 1 calc R U . . .
C40 C 0.8881(4) -0.0213(4) 0.1820(3) 0.0503(12) Uani 1 1 d . . . . .
H40A H 0.9043 0.0173 0.2261 0.075 Uiso 1 1 calc R U . . .
H40B H 0.9583 -0.0248 0.1696 0.075 Uiso 1 1 calc R U . . .
H40C H 0.8497 -0.0776 0.1919 0.075 Uiso 1 1 calc R U . . .
C41 C 0.8997(5) 0.3611(4) -0.0262(3) 0.0604(15) Uani 1 1 d . . . . .
H41A H 0.8815 0.3214 -0.0698 0.091 Uiso 1 1 calc R U . . .
H41B H 0.9404 0.4162 -0.0369 0.091 Uiso 1 1 calc R U . . .
H41C H 0.8304 0.3674 -0.0139 0.091 Uiso 1 1 calc R U . . .
C42 C 1.2252(4) 0.1754(3) 0.3476(3) 0.0474(11) Uani 1 1 d . . . . .
H42A H 1.2947 0.2165 0.3708 0.071 Uiso 1 1 calc R U . . .
H42B H 1.2422 0.1204 0.3392 0.071 Uiso 1 1 calc R U . . .
H42C H 1.1741 0.1698 0.3804 0.071 Uiso 1 1 calc R U . . .
C43 C 1.0191(5) 0.5466(4) 0.2067(3) 0.0551(12) Uani 1 1 d . . . . .
H43A H 1.0727 0.5541 0.1757 0.083 Uiso 1 1 calc R U . . .
H43B H 1.0004 0.6008 0.2154 0.083 Uiso 1 1 calc R U . . .
H43C H 0.9510 0.5052 0.1816 0.083 Uiso 1 1 calc R U . . .
C44 C 1.0139(5) 0.2563(4) 0.5490(4) 0.0711(18) Uani 1 1 d . . . . .
H44A H 0.9876 0.2821 0.5874 0.107 Uiso 1 1 calc R U . . .
H44B H 1.0798 0.2347 0.5723 0.107 Uiso 1 1 calc R U . . .
H44C H 0.9544 0.2096 0.5217 0.107 Uiso 1 1 calc R U . . .
C45 C 0.7562(5) 0.5743(4) 0.3498(3) 0.0599(15) Uani 1 1 d . . . . .
H45A H 0.6899 0.5982 0.3343 0.090 Uiso 1 1 calc R U . . .
H45B H 0.7974 0.5801 0.3110 0.090 Uiso 1 1 calc R U . . .
H46C H 0.8045 0.6047 0.3958 0.090 Uiso 1 1 calc R U . . .
N1 N 0.8367(7) 0.0190(5) 0.4289(5) 0.061(2) Uiso 0.656(12) 1 d D . P A 1
N2 N 0.8412(5) 0.1340(3) 0.3609(3) 0.0752(17) Uani 1 1 d D . . . .
C56 C 0.7921(7) 0.0800(5) 0.4026(5) 0.060(2) Uiso 0.656(12) 1 d D . P A 1
H56 H 0.7242 0.0866 0.4131 0.073 Uiso 0.656(12) 1 calc R U P A 1
C57 C 0.9326(8) 0.0331(7) 0.4036(7) 0.079(3) Uiso 0.656(12) 1 d D . P A 1
H57 H 0.9873 -0.0002 0.4122 0.094 Uiso 0.656(12) 1 calc R U P A 1
C58 C 0.9350(8) 0.1026(7) 0.3644(7) 0.086(4) Uiso 0.656(12) 1 d D . P A 1
H58 H 0.9938 0.1267 0.3422 0.104 Uiso 0.656(12) 1 calc R U P A 1
N1A N 0.8102(11) 0.0102(8) 0.3987(9) 0.044(3) Uiso 0.344(12) 1 d . . P A 2
N3 N 0.6778(4) 0.4958(2) 0.1120(3) 0.0534(10) Uani 1 1 d D . . . .
N4 N 0.6759(3) 0.3655(2) 0.1436(3) 0.0481(9) Uani 1 1 d D . . . .
C63 C 0.6996(5) 0.4473(3) 0.1652(3) 0.0516(12) Uani 1 1 d D . . . .
H63 H 0.7301 0.4681 0.2155 0.062 Uiso 1 1 calc R U . . .
C64 C 0.6341(6) 0.4411(3) 0.0498(3) 0.0642(15) Uani 1 1 d D . . . .
H64 H 0.6082 0.4574 0.0011 0.077 Uiso 1 1 calc R U . . .
C65 C 0.6336(5) 0.3607(3) 0.0682(3) 0.0608(14) Uani 1 1 d D . . . .
H65 H 0.6091 0.3111 0.0356 0.073 Uiso 1 1 calc R U . . .
C56A C 0.7574(11) 0.0650(8) 0.3628(7) 0.034(3) Uiso 0.344(12) 1 d . . P A 2
H56A H 0.6791 0.0583 0.3429 0.041 Uiso 0.344(12) 1 calc R U P A 2
C57A C 0.9211(14) 0.0529(11) 0.4236(10) 0.051(4) Uiso 0.344(12) 1 d . . P A 2
H57A H 0.9768 0.0264 0.4508 0.061 Uiso 0.344(12) 1 calc R U P A 2
C58A C 0.9450(8) 0.1335(12) 0.4071(8) 0.058(4) Uiso 0.344(12) 1 d D . P A 2
H58A H 1.0116 0.1766 0.4221 0.070 Uiso 0.344(12) 1 calc R U P A 2
C59 C 0.8114(8) 0.2089(4) 0.3238(4) 0.084(2) Uani 1 1 d . . . . .
H59A H 0.7323 0.2087 0.3220 0.101 Uiso 1 1 calc R U . . .
H59B H 0.8589 0.2610 0.3527 0.101 Uiso 1 1 calc R U . . .
C60 C 0.8269(6) 0.2088(5) 0.2496(4) 0.0748(19) Uani 1 1 d . . . . .
H60A H 0.7733 0.1596 0.2198 0.090 Uiso 1 1 calc R U . . .
H60B H 0.9034 0.2017 0.2515 0.090 Uiso 1 1 calc R U . . .
C61 C 0.8103(5) 0.2891(5) 0.2111(4) 0.0656(15) Uani 1 1 d . . . . .
H61A H 0.8541 0.3389 0.2448 0.079 Uiso 1 1 calc R U . . .
H61B H 0.8398 0.2909 0.1663 0.079 Uiso 1 1 calc R U . . .
C62 C 0.6931(4) 0.2949(4) 0.1896(4) 0.0638(16) Uani 1 1 d . . . . .
H62A H 0.6668 0.3017 0.2349 0.077 Uiso 1 1 calc R U . . .
H62B H 0.6475 0.2415 0.1621 0.077 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C47 C46 I1 179.3(5) .
C46 C47 C48 179.0(5) .
C50 C48 C49 118.0(4) .
C50 C48 C47 121.2(4) .
C49 C48 C47 120.7(4) .
C50 C49 C48 121.2(4) 2_666
C50 C49 H49A 119.4 2_666
C48 C49 H49A 119.4 .
C49 C50 C48 120.8(4) 2_666
C49 C50 H1CA 119.6 2_666
C48 C50 H1CA 119.6 .
C52 C51 I2 177.1(4) .
C51 C52 C53 179.3(6) .
C54 C53 C55 118.9(4) .
C54 C53 C52 120.2(4) .
C55 C53 C52 120.9(4) .
C55 C54 C53 121.1(4) 2
C55 C54 H2CA 119.4 2
C53 C54 H2CA 119.4 .
C54 C55 C53 120.0(4) 2
C54 C55 H3CA 120.0 2
C53 C55 H3CA 120.0 .
Cl1 C66 Cl4 109.8(4) .
Cl1 C66 Cl2 110.3(4) .
Cl4 C66 Cl2 109.2(4) .
Cl1 C66 Cl3 109.7(4) .
Cl4 C66 Cl3 109.2(3) .
Cl2 C66 Cl3 108.5(4) .
Cl6 C67 Cl5 109.1(3) .
Cl6 C67 Cl7 108.9(3) .
Cl5 C67 Cl7 110.2(3) .
Cl6 C67 Cl8 109.1(2) .
Cl5 C67 Cl8 109.9(3) .
Cl7 C67 Cl8 109.6(3) .
C2 O1 C36 117.8(3) .
C5 O2 C37' 116.9(9) .
C5 O2 C37 117.1(5) .
C9 O3 C38 116.5(4) .
C12 O4 C39 116.0(3) .
C16 O5 C40 117.7(4) .
C19 O6 C41 117.4(3) .
C23 O7 C42 117.0(3) .
C26 O8 C43 117.4(4) .
C30 O9 C44 117.1(4) .
C33 O10 C45 117.5(4) .
C6 C1 C2 118.5(4) .
C6 C1 C7 121.4(4) .
C2 C1 C7 120.2(4) .
O1 C2 C3 124.0(4) .
O1 C2 C1 115.8(3) .
C3 C2 C1 120.2(4) .
C4 C3 C2 121.3(4) .
C4 C3 H3 119.4 .
C2 C3 H3 119.4 .
C3 C4 C5 118.3(4) .
C3 C4 C35 120.4(4) .
C5 C4 C35 121.2(4) .
O2 C5 C6 122.3(5) .
O2 C5 C4 117.4(4) .
C6 C5 C4 120.3(4) .
C1 C6 C5 121.5(4) .
C1 C6 H6A 119.2 .
C5 C6 H6A 119.2 .
C8 C7 C1 111.4(3) .
C8 C7 H7R 109.4 .
C1 C7 H7R 109.4 .
C8 C7 H7S 109.4 .
C1 C7 H7S 109.4 .
H7R C7 H7S 108.0 .
C13 C8 C9 117.6(4) .
C13 C8 C7 121.7(3) .
C9 C8 C7 120.7(4) .
O3 C9 C10 123.4(3) .
O3 C9 C8 116.3(3) .
C10 C9 C8 120.4(4) .
C9 C10 C11 121.9(3) .
C9 C10 H10P 119.1 .
C11 C10 H10P 119.1 .
C10 C11 C12 117.7(3) .
C10 C11 C14 120.3(3) .
C12 C11 C14 122.0(4) .
O4 C12 C11 116.5(3) .
O4 C12 C13 123.0(3) .
C11 C12 C13 120.4(4) .
C8 C13 C12 121.9(4) .
C8 C13 H13Q 119.1 .
C12 C13 H13Q 119.1 .
C15 C14 C11 112.5(3) .
C15 C14 H14N 109.1 .
C11 C14 H14N 109.1 .
C15 C14 H14O 109.1 .
C11 C14 H14O 109.1 .
H14N C14 H14O 107.8 .
C16 C15 C20 118.4(3) .
C16 C15 C14 121.7(4) .
C20 C15 C14 119.9(3) .
O5 C16 C17 123.5(4) .
O5 C16 C15 116.0(3) .
C17 C16 C15 120.5(4) .
C16 C17 C18 121.2(4) .
C16 C17 H17L 119.4 .
C18 C17 H17L 119.4 .
C17 C18 C19 118.9(3) .
C17 C18 C21 120.4(4) .
C19 C18 C21 120.7(4) .
O6 C19 C20 124.7(4) .
O6 C19 C18 115.6(4) .
C20 C19 C18 119.7(4) .
C19 C20 C15 121.3(4) .
C19 C20 H20M 119.4 .
C15 C20 H20M 119.4 .
C18 C21 C22 110.9(3) .
C18 C21 H21J 109.5 .
C22 C21 H21J 109.5 .
C18 C21 H21K 109.5 .
C22 C21 H21K 109.5 .
H21J C21 H21K 108.1 .
C27 C22 C23 118.5(4) .
C27 C22 C21 119.9(4) .
C23 C22 C21 121.4(4) .
O7 C23 C24 123.6(4) .
O7 C23 C22 116.0(3) .
C24 C23 C22 120.3(4) .
C25 C24 C23 120.9(4) .
C25 C24 H24H 119.6 .
C23 C24 H24H 119.6 .
C24 C25 C26 118.7(4) .
C24 C25 C28 120.1(4) .
C26 C25 C28 121.1(4) .
O8 C26 C27 124.1(4) .
O8 C26 C25 115.8(4) .
C27 C26 C25 120.1(4) .
C22 C27 C26 121.4(4) .
C22 C27 H27I 119.3 .
C26 C27 H27I 119.3 .
C29 C28 C25 111.6(3) .
C29 C28 H28F 109.3 .
C25 C28 H28F 109.3 .
C29 C28 H28G 109.3 .
C25 C28 H28G 109.3 .
H28F C28 H28G 108.0 .
C30 C29 C34 118.4(4) .
C30 C29 C28 121.4(4) .
C34 C29 C28 120.2(4) .
O9 C30 C29 116.8(4) .
O9 C30 C31 122.5(5) .
C29 C30 C31 120.7(4) .
C32 C31 C30 120.7(5) .
C32 C31 H31D 119.7 .
C30 C31 H31D 119.7 .
C33 C32 C31 118.6(4) .
C33 C32 C35 121.4(4) .
C31 C32 C35 120.0(5) .
C32 C33 O10 117.0(4) .
C32 C33 C34 120.8(4) .
O10 C33 C34 122.1(5) .
C29 C34 C33 120.7(5) .
C29 C34 H34E 119.6 .
C33 C34 H34E 119.6 .
C32 C35 C4 113.2(3) .
C32 C35 H35B 108.9 .
C4 C35 H35B 108.9 .
C32 C35 H35C 108.9 .
C4 C35 H35C 108.9 .
H35B C35 H35C 107.8 .
O1 C36 H36T 109.5 .
O1 C36 H36U 109.5 .
H36T C36 H36U 109.5 .
O1 C36 H36V 109.5 .
H36T C36 H36V 109.5 .
H36U C36 H36V 109.5 .
O2 C37 H37A 109.5 .
O2 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
O2 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
O2 C37' H37D 109.5 .
O2 C37' H37E 109.5 .
H37D C37' H37E 109.5 .
O2 C37' H37F 109.5 .
H37D C37' H37F 109.5 .
H37E C37' H37F 109.5 .
O3 C38 H38A 109.5 .
O3 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
O3 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
O4 C39 H39A 109.5 .
O4 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
O4 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
O5 C40 H40A 109.5 .
O5 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
O5 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
O6 C41 H41A 109.5 .
O6 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
O6 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
O7 C42 H42A 109.5 .
O7 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
O7 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
O8 C43 H43A 109.5 .
O8 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
O8 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
O9 C44 H44A 109.5 .
O9 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
O9 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
O10 C45 H45A 109.5 .
O10 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
O10 C45 H46C 109.5 .
H45A C45 H46C 109.5 .
H45B C45 H46C 109.5 .
C56 N1 C57 102.0(7) .
C56 N2 C58 99.0(7) .
C56A N2 C58A 115.4(10) .
C56 N2 C59 132.5(7) .
C56A N2 C59 118.9(8) .
C58 N2 C59 128.5(6) .
C58A N2 C59 124.4(9) .
N1 C56 N2 120.0(7) .
N1 C56 H56 120.0 .
N2 C56 H56 120.0 .
C58 C57 N1 107.7(8) .
C58 C57 H57 126.1 .
N1 C57 H57 126.1 .
C57 C58 N2 111.2(8) .
C57 C58 H58 124.4 .
N2 C58 H58 124.4 .
C56A N1A C57A 105.8(12) .
C63 N3 C64 104.2(4) .
C63 N4 C65 105.7(4) .
C63 N4 C62 127.7(5) .
C65 N4 C62 126.6(5) .
N3 C63 N4 114.2(5) .
N3 C63 H63 122.9 .
N4 C63 H63 122.9 .
C65 C64 N3 110.1(5) .
C65 C64 H64 125.0 .
N3 C64 H64 125.0 .
C64 C65 N4 105.8(4) .
C64 C65 H65 127.1 .
N4 C65 H65 127.1 .
N1A C56A N2 104.2(11) .
N1A C56A H56A 127.9 .
N2 C56A H56A 127.9 .
C58A C57A N1A 116.1(14) .
C58A C57A H57A 121.9 .
N1A C57A H57A 121.9 .
C57A C58A N2 97.0(12) .
C57A C58A H58A 131.5 .
N2 C58A H58A 131.5 .
C60 C59 N2 110.8(6) .
C60 C59 H59A 109.5 .
N2 C59 H59A 109.5 .
C60 C59 H59B 109.5 .
N2 C59 H59B 109.5 .
H59A C59 H59B 108.1 .
C59 C60 C61 113.6(6) .
C59 C60 H60A 108.8 .
C61 C60 H60A 108.8 .
C59 C60 H60B 108.8 .
C61 C60 H60B 108.8 .
H60A C60 H60B 107.7 .
C62 C61 C60 113.0(6) .
C62 C61 H61A 109.0 .
C60 C61 H61A 109.0 .
C62 C61 H61B 109.0 .
C60 C61 H61B 109.0 .
H61A C61 H61B 107.8 .
C61 C62 N4 112.7(5) .
C61 C62 H62A 109.0 .
N4 C62 H62A 109.0 .
C61 C62 H62B 109.0 .
N4 C62 H62B 109.0 .
H62A C62 H62B 107.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C46 2.029(5) .
C46 C47 1.194(7) .
C47 C48 1.440(6) .
C48 C50 1.404(6) .
C48 C49 1.406(6) .
C49 C50 1.367(6) 2_666
C49 H49A 0.9500 .
C50 C49 1.367(6) 2_666
C50 H1CA 0.9500 .
I2 C51 2.017(4) .
C51 C52 1.192(6) .
C52 C53 1.439(6) .
C53 C54 1.394(6) .
C53 C55 1.401(6) .
C54 C55 1.387(6) 2
C54 H2CA 0.9500 .
C55 C54 1.387(6) 2
C55 H3CA 0.9500 .
Cl1 C66 1.752(7) .
Cl2 C66 1.760(7) .
Cl3 C66 1.764(6) .
Cl4 C66 1.753(6) .
Cl5 C67 1.761(5) .
Cl6 C67 1.759(5) .
Cl7 C67 1.763(5) .
Cl8 C67 1.769(5) .
O1 C2 1.367(5) .
O1 C36 1.427(6) .
O2 C5 1.371(6) .
O2 C37' 1.4196(10) .
O2 C37 1.468(11) .
O3 C9 1.374(5) .
O3 C38 1.419(6) .
O4 C12 1.380(5) .
O4 C39 1.424(5) .
O5 C16 1.382(5) .
O5 C40 1.419(5) .
O6 C19 1.370(5) .
O6 C41 1.412(6) .
O7 C23 1.380(5) .
O7 C42 1.410(6) .
O8 C26 1.381(5) .
O8 C43 1.422(6) .
O9 C30 1.378(5) .
O9 C44 1.414(8) .
O10 C33 1.386(5) .
O10 C45 1.401(8) .
C1 C6 1.384(6) .
C1 C2 1.400(6) .
C1 C7 1.522(5) .
C2 C3 1.398(6) .
C3 C4 1.393(7) .
C3 H3 0.9500 .
C4 C5 1.399(7) .
C4 C35 1.518(6) .
C5 C6 1.396(6) .
C6 H6A 0.9500 .
C7 C8 1.513(5) .
C7 H7R 0.9900 .
C7 H7S 0.9900 .
C8 C13 1.382(6) .
C8 C9 1.406(5) .
C9 C10 1.389(6) .
C10 C11 1.390(6) .
C10 H10P 0.9500 .
C11 C12 1.396(5) .
C11 C14 1.523(5) .
C12 C13 1.397(6) .
C13 H13Q 0.9500 .
C14 C15 1.519(5) .
C14 H14N 0.9900 .
C14 H14O 0.9900 .
C15 C16 1.392(5) .
C15 C20 1.401(6) .
C16 C17 1.391(5) .
C17 C18 1.391(6) .
C17 H17L 0.9500 .
C18 C19 1.400(6) .
C18 C21 1.517(5) .
C19 C20 1.397(5) .
C20 H20M 0.9500 .
C21 C22 1.519(5) .
C21 H21J 0.9900 .
C21 H21K 0.9900 .
C22 C27 1.384(6) .
C22 C23 1.395(6) .
C23 C24 1.394(5) .
C24 C25 1.390(6) .
C24 H24H 0.9500 .
C25 C26 1.395(6) .
C25 C28 1.521(5) .
C26 C27 1.391(6) .
C27 H27I 0.9500 .
C28 C29 1.520(5) .
C28 H28F 0.9900 .
C28 H28G 0.9900 .
C29 C30 1.389(7) .
C29 C34 1.395(6) .
C30 C31 1.399(6) .
C31 C32 1.399(6) .
C31 H31D 0.9500 .
C32 C33 1.381(8) .
C32 C35 1.512(6) .
C33 C34 1.401(6) .
C34 H34E 0.9500 .
C35 H35B 0.9900 .
C35 H35C 0.9900 .
C36 H36T 0.9800 .
C36 H36U 0.9800 .
C36 H36V 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C37' H37D 0.9800 .
C37' H37E 0.9800 .
C37' H37F 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H46C 0.9800 .
N1 C56 1.288(6) .
N1 C57 1.376(7) .
N2 C56 1.330(6) .
N2 C56A 1.373(13) .
N2 C58 1.373(7) .
N2 C58A 1.3871(10) .
N2 C59 1.480(9) .
C56 H56 0.9500 .
C57 C58 1.351(8) .
C57 H57 0.9500 .
C58 H58 0.9500 .
N1A C56A 1.319(18) .
N1A C57A 1.39(2) .
N3 C63 1.288(6) .
N3 C64 1.376(7) .
N4 C63 1.330(6) .
N4 C65 1.373(7) .
N4 C62 1.463(7) .
C63 H63 0.9500 .
C64 C65 1.351(8) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C56A H56A 0.9500 .
C57A C58A 1.33(2) .
C57A H57A 0.9500 .
C58A H58A 0.9500 .
C59 C60 1.440(10) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.525(10) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.462(8) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C50 C48 C49 C50 0.0(6) 2_666
C47 C48 C49 C50 178.1(4) 2_666
C49 C48 C50 C49 0.0(6) 2_666
C47 C48 C50 C49 -178.1(4) 2_666
C55 C53 C54 C55 0.3(6) 2
C52 C53 C54 C55 179.9(4) 2
C54 C53 C55 C54 -0.3(6) 2
C52 C53 C55 C54 -179.8(4) 2
C36 O1 C2 C3 -7.1(6) .
C36 O1 C2 C1 174.0(4) .
C6 C1 C2 O1 179.9(3) .
C7 C1 C2 O1 0.3(5) .
C6 C1 C2 C3 1.0(6) .
C7 C1 C2 C3 -178.6(3) .
O1 C2 C3 C4 -178.4(4) .
C1 C2 C3 C4 0.3(6) .
C2 C3 C4 C5 -1.3(6) .
C2 C3 C4 C35 175.9(4) .
C37' O2 C5 C6 -65.3(13) .
C37 O2 C5 C6 -26.5(7) .
C37' O2 C5 C4 116.7(12) .
C37 O2 C5 C4 155.5(6) .
C3 C4 C5 O2 178.9(4) .
C35 C4 C5 O2 1.7(6) .
C3 C4 C5 C6 0.8(6) .
C35 C4 C5 C6 -176.3(4) .
C2 C1 C6 C5 -1.4(6) .
C7 C1 C6 C5 178.2(4) .
O2 C5 C6 C1 -177.4(4) .
C4 C5 C6 C1 0.5(6) .
C6 C1 C7 C8 -96.2(4) .
C2 C1 C7 C8 83.4(4) .
C1 C7 C8 C13 -97.2(4) .
C1 C7 C8 C9 81.2(4) .
C38 O3 C9 C10 -6.3(6) .
C38 O3 C9 C8 174.5(5) .
C13 C8 C9 O3 -177.3(3) .
C7 C8 C9 O3 4.2(5) .
C13 C8 C9 C10 3.5(5) .
C7 C8 C9 C10 -175.0(3) .
O3 C9 C10 C11 179.7(3) .
C8 C9 C10 C11 -1.2(6) .
C9 C10 C11 C12 -2.7(5) .
C9 C10 C11 C14 177.1(3) .
C39 O4 C12 C11 159.7(4) .
C39 O4 C12 C13 -21.2(5) .
C10 C11 C12 O4 -176.6(3) .
C14 C11 C12 O4 3.5(5) .
C10 C11 C12 C13 4.2(5) .
C14 C11 C12 C13 -175.6(3) .
C9 C8 C13 C12 -2.0(5) .
C7 C8 C13 C12 176.5(3) .
O4 C12 C13 C8 179.0(3) .
C11 C12 C13 C8 -1.9(5) .
C10 C11 C14 C15 -77.4(4) .
C12 C11 C14 C15 102.5(4) .
C11 C14 C15 C16 83.3(4) .
C11 C14 C15 C20 -97.6(4) .
C40 O5 C16 C17 8.4(6) .
C40 O5 C16 C15 -173.3(4) .
C20 C15 C16 O5 -178.5(3) .
C14 C15 C16 O5 0.5(5) .
C20 C15 C16 C17 -0.2(5) .
C14 C15 C16 C17 178.8(3) .
O5 C16 C17 C18 178.6(3) .
C15 C16 C17 C18 0.5(6) .
C16 C17 C18 C19 0.0(6) .
C16 C17 C18 C21 178.6(4) .
C41 O6 C19 C20 -8.8(7) .
C41 O6 C19 C18 172.1(4) .
C17 C18 C19 O6 178.5(4) .
C21 C18 C19 O6 -0.1(6) .
C17 C18 C19 C20 -0.7(6) .
C21 C18 C19 C20 -179.3(4) .
O6 C19 C20 C15 -178.2(4) .
C18 C19 C20 C15 0.9(6) .
C16 C15 C20 C19 -0.5(6) .
C14 C15 C20 C19 -179.5(4) .
C17 C18 C21 C22 -84.4(5) .
C19 C18 C21 C22 94.2(5) .
C18 C21 C22 C27 -85.5(5) .
C18 C21 C22 C23 91.1(4) .
C42 O7 C23 C24 -15.1(5) .
C42 O7 C23 C22 166.0(4) .
C27 C22 C23 O7 178.7(3) .
C21 C22 C23 O7 2.1(5) .
C27 C22 C23 C24 -0.2(5) .
C21 C22 C23 C24 -176.8(3) .
O7 C23 C24 C25 -177.6(3) .
C22 C23 C24 C25 1.2(5) .
C23 C24 C25 C26 -1.6(5) .
C23 C24 C25 C28 176.5(3) .
C43 O8 C26 C27 12.2(6) .
C43 O8 C26 C25 -167.4(4) .
C24 C25 C26 O8 -179.4(3) .
C28 C25 C26 O8 2.5(5) .
C24 C25 C26 C27 1.0(5) .
C28 C25 C26 C27 -177.2(3) .
C23 C22 C27 C26 -0.5(5) .
C21 C22 C27 C26 176.2(3) .
O8 C26 C27 C22 -179.6(4) .
C25 C26 C27 C22 0.1(6) .
C24 C25 C28 C29 -92.0(4) .
C26 C25 C28 C29 86.0(5) .
C25 C28 C29 C30 93.7(5) .
C25 C28 C29 C34 -84.8(5) .
C44 O9 C30 C29 174.0(5) .
C44 O9 C30 C31 -6.6(7) .
C34 C29 C30 O9 179.0(4) .
C28 C29 C30 O9 0.5(6) .
C34 C29 C30 C31 -0.3(6) .
C28 C29 C30 C31 -178.8(4) .
O9 C30 C31 C32 -178.1(4) .
C29 C30 C31 C32 1.2(6) .
C30 C31 C32 C33 -1.0(6) .
C30 C31 C32 C35 178.7(4) .
C31 C32 C33 O10 177.9(4) .
C35 C32 C33 O10 -1.8(6) .
C31 C32 C33 C34 -0.1(6) .
C35 C32 C33 C34 -179.8(4) .
C45 O10 C33 C32 149.1(5) .
C45 O10 C33 C34 -33.0(7) .
C30 C29 C34 C33 -0.7(6) .
C28 C29 C34 C33 177.8(4) .
C32 C33 C34 C29 0.9(6) .
O10 C33 C34 C29 -176.9(4) .
C33 C32 C35 C4 87.3(5) .
C31 C32 C35 C4 -92.4(5) .
C3 C4 C35 C32 -85.4(5) .
C5 C4 C35 C32 91.7(5) .
C57 N1 C56 N2 1.7(14) .
C56A N2 C56 N1 101.9(15) .
C58 N2 C56 N1 -2.8(12) .
C58A N2 C56 N1 -39.9(13) .
C59 N2 C56 N1 -179.8(8) .
C56 N1 C57 C58 0.2(14) .
N1 C57 C58 N2 -1.9(15) .
C56 N2 C58 C57 2.6(13) .
C56A N2 C58 C57 -30.7(13) .
C58A N2 C58 C57 80.8(16) .
C59 N2 C58 C57 179.8(9) .
C64 N3 C63 N4 0.9(7) .
C65 N4 C63 N3 -0.2(7) .
C62 N4 C63 N3 178.5(5) .
C63 N3 C64 C65 -1.3(7) .
N3 C64 C65 N4 1.2(8) .
C63 N4 C65 C64 -0.6(7) .
C62 N4 C65 C64 -179.3(5) .
C57A N1A C56A N2 6.7(16) .
C56 N2 C56A N1A -55.8(12) .
C58 N2 C56A N1A 26.8(12) .
C58A N2 C56A N1A -12.7(15) .
C59 N2 C56A N1A 179.8(9) .
C56A N1A C57A C58A 1(2) .
N1A C57A C58A N2 -8(2) .
C56 N2 C58A C57A 34.2(13) .
C56A N2 C58A C57A 12.2(16) .
C58 N2 C58A C57A -70.6(15) .
C59 N2 C58A C57A 179.0(10) .
C56 N2 C59 C60 -136.2(9) .
C56A N2 C59 C60 -98.5(10) .
C58 N2 C59 C60 47.6(12) .
C58A N2 C59 C60 95.2(12) .
N2 C59 C60 C61 -173.5(6) .
C59 C60 C61 C62 -72.4(9) .
C60 C61 C62 N4 -171.8(6) .
C63 N4 C62 C61 -75.9(8) .
C65 N4 C62 C61 102.5(7) .
