#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105753.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_7105753
loop_
_publ_author_name
'Ignacio Alfonso'
'Miriam Bru'
'Michael Bolte'
'Isabel Burguete'
'Santiago Luis'
_publ_section_title
;
 Anion templated dynamic correction towards the formation of structurally
 disfavored macrocycles
;
_journal_name_full               Chem.Commun.
_journal_page_first              283
_journal_paper_doi               10.1039/c0cc01784a
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety
'4(C64 H80 N8 O4), 16 (Cl O4), 32 (H2 O), 7 (C H4 O)'
_chemical_formula_sum            'C32.88 H51.5 Cl2 N4 O14.88'
_chemical_formula_weight         811.68
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.750(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1702(9)
_cell_length_b                   20.6243(8)
_cell_length_c                   40.444(2)
_cell_measurement_reflns_used    71157
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.1
_cell_volume                     16529.3(13)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.1760
_diffrn_reflns_av_sigmaI/netI    0.1517
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            118072
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9375
_exptl_absorpt_correction_T_min  0.9233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6876
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.803
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3656
_refine_ls_number_reflns         57893
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.378
_refine_ls_R_factor_all          0.2144
_refine_ls_R_factor_gt           0.1598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3882
_refine_ls_wR_factor_ref         0.4429
_reflns_number_gt                32157
_reflns_number_total             57893
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0CC01784A.TXT
_cod_data_source_block           nacho2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P21
_cod_original_formula_sum        'C32.88 H51.50 Cl2 N4 O14.88'
_cod_database_code               7105753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O1A O 0.7197(4) 0.8055(4) 0.5431(2) 0.0460(18) Uani 1 1 d . . .
O2A O 0.7197(5) 0.7674(5) 0.3146(3) 0.070(3) Uani 1 1 d . . .
O3A O 0.5575(5) 0.7226(5) 0.2626(3) 0.064(3) Uani 1 1 d . . .
O4A O 0.6332(5) 0.9061(4) 0.4808(2) 0.055(2) Uani 1 1 d . . .
N1A N 0.7076(5) 0.9043(5) 0.5663(2) 0.049(2) Uani 1 1 d . . .
H1A H 0.7264 0.9424 0.5712 0.059 Uiso 1 1 calc R . .
N2A N 0.8311(4) 0.8427(5) 0.5204(2) 0.043(2) Uani 1 1 d . . .
H2A1 H 0.8770 0.8436 0.5211 0.051 Uiso 1 1 calc R . .
H2A2 H 0.8182 0.8000 0.5210 0.051 Uiso 1 1 calc R . .
N3A N 0.8455(6) 0.8023(6) 0.3410(3) 0.063(3) Uani 1 1 d . . .
H3A1 H 0.8076 0.8246 0.3441 0.075 Uiso 1 1 calc R . .
H3A2 H 0.8805 0.8315 0.3434 0.075 Uiso 1 1 calc R . .
N4A N 0.7583(5) 0.6903(5) 0.2831(3) 0.054(3) Uani 1 1 d . . .
H4A H 0.7937 0.6784 0.2748 0.065 Uiso 1 1 calc R . .
N5A N 0.6402(6) 0.7264(6) 0.2307(3) 0.064(3) Uani 1 1 d . . .
H5A H 0.6625 0.7515 0.2190 0.077 Uiso 1 1 calc R . .
N6A N 0.5431(5) 0.8519(5) 0.2618(3) 0.050(2) Uani 1 1 d . . .
H6A1 H 0.5133 0.8251 0.2699 0.059 Uiso 1 1 calc R . .
H6A2 H 0.5210 0.8899 0.2549 0.059 Uiso 1 1 calc R . .
N7A N 0.5876(5) 0.9952(5) 0.4349(2) 0.044(2) Uani 1 1 d . . .
H7A1 H 0.6293 0.9765 0.4359 0.052 Uiso 1 1 calc R . .
H7A2 H 0.5866 1.0330 0.4228 0.052 Uiso 1 1 calc R . .
N8A N 0.5797(5) 0.9455(5) 0.5212(2) 0.052(3) Uani 1 1 d . . .
H8A H 0.5616 0.9805 0.5282 0.062 Uiso 1 1 calc R . .
C1A C 0.7427(5) 0.8603(5) 0.5532(3) 0.040(2) Uani 1 1 d . . .
C2A C 0.8150(6) 0.8780(6) 0.5509(3) 0.046(3) Uani 1 1 d . . .
H2A H 0.8201 0.9260 0.5487 0.055 Uiso 1 1 calc R . .
C3A C 0.8632(6) 0.8514(6) 0.5836(3) 0.052(3) Uani 1 1 d . . .
H3A3 H 0.8491 0.8069 0.5883 0.062 Uiso 1 1 calc R . .
H3A4 H 0.9099 0.8491 0.5793 0.062 Uiso 1 1 calc R . .
C4A C 0.7961(6) 0.8726(6) 0.4884(3) 0.049(3) Uani 1 1 d . . .
H4A1 H 0.7466 0.8706 0.4872 0.059 Uiso 1 1 calc R . .
H4A2 H 0.8091 0.9188 0.4878 0.059 Uiso 1 1 calc R . .
C5A C 0.8619(9) 0.7520(7) 0.3689(3) 0.070(4) Uani 1 1 d . . .
H5A1 H 0.9095 0.7382 0.3713 0.083 Uiso 1 1 calc R . .
H5A2 H 0.8327 0.7134 0.3633 0.083 Uiso 1 1 calc R . .
C6A C 0.8339(7) 0.7783(7) 0.3074(4) 0.065(4) Uani 1 1 d . . .
H6A H 0.8700 0.7466 0.3046 0.079 Uiso 1 1 calc R . .
C7A C 0.8348(8) 0.8354(7) 0.2837(4) 0.067(4) Uani 1 1 d . . .
H7A3 H 0.8824 0.8488 0.2850 0.080 Uiso 1 1 calc R . .
H7A4 H 0.8112 0.8720 0.2924 0.080 Uiso 1 1 calc R . .
C8A C 0.7650(7) 0.7446(7) 0.3013(4) 0.065(4) Uani 1 1 d . . .
C9A C 0.5852(7) 0.7517(8) 0.2419(3) 0.063(4) Uani 1 1 d . . .
C10A C 0.5647(6) 0.8201(7) 0.2324(3) 0.054(3) Uani 1 1 d . . .
H10A H 0.6034 0.8443 0.2261 0.065 Uiso 1 1 calc R . .
C11A C 0.5035(6) 0.8188(7) 0.2020(3) 0.053(3) Uani 1 1 d . . .
H11A H 0.4705 0.7856 0.2062 0.064 Uiso 1 1 calc R . .
H11B H 0.4806 0.8614 0.2000 0.064 Uiso 1 1 calc R . .
C12A C 0.6019(7) 0.8665(7) 0.2898(3) 0.058(3) Uani 1 1 d . . .
H12A H 0.6301 0.8271 0.2946 0.070 Uiso 1 1 calc R . .
H12B H 0.6300 0.9007 0.2822 0.070 Uiso 1 1 calc R . .
C13A C 0.5342(7) 0.9498(8) 0.4170(4) 0.063(4) Uani 1 1 d . . .
H13A H 0.4897 0.9716 0.4138 0.076 Uiso 1 1 calc R . .
H13B H 0.5321 0.9109 0.4311 0.076 Uiso 1 1 calc R . .
C14A C 0.5783(7) 1.0109(7) 0.4698(3) 0.057(3) Uani 1 1 d . . .
H14A H 0.5289 1.0171 0.4690 0.069 Uiso 1 1 calc R . .
C15A C 0.6138(7) 1.0721(6) 0.4847(3) 0.055(3) Uani 1 1 d . . .
H15A H 0.5968 1.1091 0.4699 0.066 Uiso 1 1 calc R . .
H15B H 0.6015 1.0801 0.5069 0.066 Uiso 1 1 calc R . .
C16A C 0.6007(6) 0.9483(6) 0.4921(3) 0.050(3) Uani 1 1 d . . .
C21A C 0.8626(6) 0.8928(6) 0.6139(3) 0.046(3) Uani 1 1 d . . .
C22A C 0.8988(8) 0.9492(8) 0.6191(4) 0.073(4) Uani 1 1 d . . .
H22A H 0.9254 0.9628 0.6033 0.087 Uiso 1 1 calc R . .
C23A C 0.8968(8) 0.9873(7) 0.6479(4) 0.071(4) Uani 1 1 d . . .
H23A H 0.9206 1.0273 0.6506 0.085 Uiso 1 1 calc R . .
C24A C 0.8628(8) 0.9692(8) 0.6712(3) 0.070(4) Uani 1 1 d . . .
H24A H 0.8632 0.9947 0.6907 0.083 Uiso 1 1 calc R . .
C25A C 0.8256(8) 0.9104(9) 0.6662(3) 0.069(4) Uani 1 1 d . . .
H25A H 0.8006 0.8958 0.6825 0.083 Uiso 1 1 calc R . .
C26A C 0.8264(8) 0.8745(8) 0.6371(4) 0.070(4) Uani 1 1 d . . .
H26A H 0.8004 0.8359 0.6335 0.084 Uiso 1 1 calc R . .
C31A C 0.8136(6) 0.8387(7) 0.4591(3) 0.056(3) Uani 1 1 d . . .
C32A C 0.7759(8) 0.7911(9) 0.4423(6) 0.090(6) Uani 1 1 d . . .
H32A H 0.7369 0.7780 0.4505 0.108 Uiso 1 1 calc R . .
C33A C 0.7894(9) 0.7591(7) 0.4135(5) 0.080(5) Uani 1 1 d . . .
H33A H 0.7618 0.7251 0.4027 0.095 Uiso 1 1 calc R . .
C34A C 0.8497(8) 0.7825(7) 0.4017(4) 0.071(4) Uani 1 1 d . . .
C35A C 0.8864(8) 0.8295(8) 0.4182(4) 0.068(4) Uani 1 1 d . . .
H35A H 0.9250 0.8437 0.4100 0.082 Uiso 1 1 calc R . .
C36A C 0.8721(7) 0.8595(7) 0.4469(4) 0.064(4) Uani 1 1 d . . .
H36A H 0.9004 0.8927 0.4580 0.077 Uiso 1 1 calc R . .
C41A C 0.8035(7) 0.8260(7) 0.2467(3) 0.088(6) Uani 1 1 d D . .
C42A C 0.8255(7) 0.7748(6) 0.2289(3) 0.084(5) Uani 1 1 d D . .
H42A H 0.8597 0.7464 0.2399 0.101 Uiso 1 1 calc R . .
C43A C 0.7973(9) 0.7653(8) 0.1950(4) 0.118(7) Uiso 1 1 d D . .
H43A H 0.8126 0.7305 0.1830 0.142 Uiso 1 1 calc R . .
C44A C 0.7467(10) 0.8065(9) 0.1787(3) 0.150(12) Uani 1 1 d D . .
H44A H 0.7282 0.8004 0.1555 0.180 Uiso 1 1 calc R . .
C45A C 0.7234(8) 0.8569(8) 0.1967(4) 0.112(8) Uani 1 1 d D . .
H45A H 0.6880 0.8843 0.1859 0.135 Uiso 1 1 calc R . .
C46A C 0.7521(7) 0.8670(7) 0.2305(3) 0.081(5) Uani 1 1 d D . .
H46A H 0.7368 0.9017 0.2425 0.098 Uiso 1 1 calc R . .
C51A C 0.7021(8) 0.6501(7) 0.2756(3) 0.064(4) Uani 1 1 d . . .
H51A H 0.6702 0.6622 0.2908 0.077 Uiso 1 1 calc R . .
C52A C 0.6634(9) 0.6591(7) 0.2375(5) 0.083(6) Uani 1 1 d . . .
H52A H 0.6978 0.6513 0.2231 0.100 Uiso 1 1 calc R . .
C53A C 0.6082(8) 0.6143(7) 0.2255(5) 0.071(4) Uani 1 1 d . . .
H53A H 0.5939 0.6183 0.2008 0.085 Uiso 1 1 calc R . .
H53B H 0.5690 0.6243 0.2362 0.085 Uiso 1 1 calc R . .
C54A C 0.6343(13) 0.5425(9) 0.2351(9) 0.133(12) Uani 1 1 d . . .
H54A H 0.5971 0.5112 0.2281 0.160 Uiso 1 1 calc R . .
H54B H 0.6713 0.5315 0.2230 0.160 Uiso 1 1 calc R . .
C55A C 0.6575(9) 0.5382(10) 0.2699(6) 0.086(5) Uani 1 1 d . . .
H55A H 0.6691 0.4926 0.2761 0.104 Uiso 1 1 calc R . .
H55B H 0.6212 0.5519 0.2818 0.104 Uiso 1 1 calc R . .
C56A C 0.7184(10) 0.5801(7) 0.2807(5) 0.081(5) Uani 1 1 d . . .
H56A H 0.7369 0.5722 0.3048 0.098 Uiso 1 1 calc R . .
H56B H 0.7535 0.5682 0.2677 0.098 Uiso 1 1 calc R . .
C61A C 0.5271(6) 0.8034(7) 0.1698(3) 0.056(3) Uani 1 1 d . . .
C62A C 0.5354(11) 0.7398(7) 0.1596(4) 0.084(5) Uani 1 1 d . . .
H62A H 0.5320 0.7043 0.1742 0.100 Uiso 1 1 calc R . .
C63A C 0.5482(12) 0.7301(9) 0.1286(7) 0.106(7) Uani 1 1 d . . .
H63A H 0.5463 0.6868 0.1204 0.127 Uiso 1 1 calc R . .
C64A C 0.5638(7) 0.7777(11) 0.1082(4) 0.080(5) Uani 1 1 d . . .
H64A H 0.5762 0.7678 0.0872 0.096 Uiso 1 1 calc R . .
C65A C 0.5609(7) 0.8443(7) 0.1194(3) 0.059(3) Uani 1 1 d . . .
H65A H 0.5720 0.8796 0.1064 0.070 Uiso 1 1 calc R . .
C66A C 0.5413(7) 0.8539(6) 0.1497(3) 0.055(3) Uani 1 1 d . . .
H66A H 0.5373 0.8971 0.1572 0.066 Uiso 1 1 calc R . .
C71A C 0.5809(6) 0.8881(6) 0.3212(3) 0.046(3) Uani 1 1 d . . .
C72A C 0.6081(7) 0.8573(6) 0.3516(4) 0.059(3) Uani 1 1 d . . .
H72A H 0.6386 0.8222 0.3512 0.071 Uiso 1 1 calc R . .
C73A C 0.5925(7) 0.8757(7) 0.3820(3) 0.060(3) Uani 1 1 d . . .
H73A H 0.6109 0.8527 0.4020 0.072 Uiso 1 1 calc R . .
C74A C 0.5487(6) 0.9297(6) 0.3835(3) 0.047(3) Uani 1 1 d . . .
C75A C 0.5237(8) 0.9591(7) 0.3534(3) 0.059(3) Uani 1 1 d . . .
H75A H 0.4934 0.9944 0.3533 0.071 Uiso 1 1 calc R . .
C76A C 0.5397(8) 0.9408(7) 0.3241(4) 0.064(4) Uani 1 1 d . . .
H76A H 0.5221 0.9650 0.3045 0.077 Uiso 1 1 calc R . .
C81A C 0.6853(7) 1.0703(6) 0.4887(4) 0.060(4) Uani 1 1 d . . .
C82A C 0.7216(11) 1.0887(13) 0.4644(5) 0.104(7) Uani 1 1 d . . .
H82A H 0.6972 1.1025 0.4432 0.125 Uiso 1 1 calc R . .
C83A C 0.7926(13) 1.0881(14) 0.4693(8) 0.133(10) Uani 1 1 d . . .
H83A H 0.8151 1.1054 0.4526 0.160 Uiso 1 1 calc R . .
C84A C 0.8304(12) 1.0615(11) 0.4993(7) 0.107(7) Uani 1 1 d . . .
H84A H 0.8772 1.0530 0.5014 0.128 Uiso 1 1 calc R . .
C85A C 0.7974(12) 1.0485(8) 0.5251(7) 0.116(9) Uani 1 1 d . . .
H85A H 0.8232 1.0371 0.5464 0.139 Uiso 1 1 calc R . .
C86A C 0.7272(10) 1.0513(7) 0.5215(6) 0.090(6) Uani 1 1 d . . .
H86A H 0.7063 1.0409 0.5400 0.108 Uiso 1 1 calc R . .
C91A C 0.5849(7) 0.8868(8) 0.5425(3) 0.058(3) Uani 1 1 d . . .
H91A H 0.5960 0.8486 0.5294 0.070 Uiso 1 1 calc R . .
C92A C 0.6362(7) 0.8935(7) 0.5735(4) 0.060(4) Uani 1 1 d . . .
H92A H 0.6245 0.9339 0.5847 0.072 Uiso 1 1 calc R . .
C93A C 0.6403(6) 0.8412(8) 0.5989(3) 0.061(4) Uani 1 1 d . . .
H93A H 0.6750 0.8522 0.6189 0.073 Uiso 1 1 calc R . .
H93B H 0.6537 0.8000 0.5894 0.073 Uiso 1 1 calc R . .
C94A C 0.5698(7) 0.8329(9) 0.6096(4) 0.072(5) Uani 1 1 d . . .
H94A H 0.5714 0.7965 0.6257 0.087 Uiso 1 1 calc R . .
H94B H 0.5576 0.8729 0.6206 0.087 Uiso 1 1 calc R . .
C95A C 0.5179(8) 0.8189(10) 0.5777(4) 0.078(5) Uani 1 1 d . . .
H95A H 0.4731 0.8115 0.5837 0.094 Uiso 1 1 calc R . .
H95B H 0.5309 0.7790 0.5668 0.094 Uiso 1 1 calc R . .
C96A C 0.5132(8) 0.8763(10) 0.5525(5) 0.083(5) Uani 1 1 d . . .
H96A H 0.4993 0.9162 0.5630 0.100 Uiso 1 1 calc R . .
H96B H 0.4791 0.8668 0.5321 0.100 Uiso 1 1 calc R . .
O1B O 0.8594(4) 0.4096(3) 0.0281(2) 0.0431(17) Uani 1 1 d . . .
O2B O 0.9765(5) 0.2034(5) 0.2383(3) 0.067(3) Uani 1 1 d . . .
O3B O 0.8121(6) 0.2200(6) 0.1861(3) 0.086(4) Uani 1 1 d . . .
O4B O 0.7763(3) 0.3163(3) -0.0400(2) 0.0376(16) Uani 1 1 d . . .
N1B N 0.9043(4) 0.4577(4) -0.0125(2) 0.0333(18) Uani 1 1 d . . .
H1B H 0.9174 0.4951 -0.0195 0.040 Uiso 1 1 calc R . .
N2B N 0.9009(4) 0.5002(4) 0.0744(2) 0.0340(18) Uani 1 1 d . . .
H2B1 H 0.8629 0.4754 0.0741 0.041 Uiso 1 1 calc R . .
H2B2 H 0.8962 0.5375 0.0863 0.041 Uiso 1 1 calc R . .
N3B N 0.9690(5) 0.3358(4) 0.2402(2) 0.042(2) Uani 1 1 d . . .
H3B1 H 1.0025 0.3157 0.2313 0.050 Uiso 1 1 calc R . .
H3B2 H 0.9841 0.3767 0.2469 0.050 Uiso 1 1 calc R . .
N4B N 0.8943(7) 0.1950(6) 0.2710(3) 0.072(4) Uani 1 1 d . . .
H4B H 0.8683 0.2170 0.2822 0.086 Uiso 1 1 calc R . .
N5B N 0.7877(7) 0.1440(7) 0.2231(3) 0.073(3) Uani 1 1 d . . .
H5B H 0.7552 0.1320 0.2336 0.088 Uiso 1 1 calc R . .
N6B N 0.6825(8) 0.2528(6) 0.1639(3) 0.072(4) Uani 1 1 d . . .
H6B1 H 0.6423 0.2745 0.1627 0.087 Uiso 1 1 calc R . .
H6B2 H 0.7158 0.2834 0.1641 0.087 Uiso 1 1 calc R . .
N7B N 0.6623(4) 0.3386(4) -0.0163(2) 0.0318(17) Uani 1 1 d . . .
H7B1 H 0.6799 0.2977 -0.0176 0.038 Uiso 1 1 calc R . .
H7B2 H 0.6168 0.3345 -0.0167 0.038 Uiso 1 1 calc R . .
N8B N 0.7765(4) 0.4184(4) -0.0611(2) 0.0345(18) Uani 1 1 d . . .
H8B H 0.7534 0.4546 -0.0652 0.041 Uiso 1 1 calc R . .
C1B C 0.8885(5) 0.4569(5) 0.0176(3) 0.034(2) Uani 1 1 d . . .
C2B C 0.9061(5) 0.5178(5) 0.0390(3) 0.036(2) Uani 1 1 d . . .
H2B H 0.9541 0.5293 0.0387 0.043 Uiso 1 1 calc R . .
C3B C 0.8621(5) 0.5765(5) 0.0264(3) 0.039(2) Uani 1 1 d . . .
H3B3 H 0.8732 0.6119 0.0430 0.047 Uiso 1 1 calc R . .
H3B4 H 0.8744 0.5915 0.0051 0.047 Uiso 1 1 calc R . .
C4B C 0.9615(6) 0.4635(5) 0.0921(3) 0.043(3) Uani 1 1 d . . .
H4B1 H 0.9735 0.4299 0.0768 0.051 Uiso 1 1 calc R . .
H4B2 H 1.0002 0.4937 0.0975 0.051 Uiso 1 1 calc R . .
C5B C 0.9070(7) 0.3418(8) 0.2130(3) 0.058(3) Uani 1 1 d . . .
H5B1 H 0.8882 0.2981 0.2072 0.069 Uiso 1 1 calc R . .
H5B2 H 0.8724 0.3674 0.2218 0.069 Uiso 1 1 calc R . .
C6B C 0.9574(7) 0.2985(7) 0.2704(3) 0.059(4) Uani 1 1 d . . .
H6B H 0.9176 0.3166 0.2787 0.070 Uiso 1 1 calc R . .
C7B C 1.0173(6) 0.3033(7) 0.2966(3) 0.051(3) Uani 1 1 d . . .
H7B3 H 1.0374 0.3470 0.2960 0.062 Uiso 1 1 calc R . .
H7B4 H 1.0511 0.2710 0.2924 0.062 Uiso 1 1 calc R . .
C8B C 0.9415(7) 0.2282(6) 0.2570(4) 0.057(3) Uani 1 1 d . . .
C9B C 0.7733(9) 0.1888(7) 0.2025(4) 0.066(4) Uani 1 1 d . . .
C10B C 0.6967(7) 0.2167(8) 0.1955(4) 0.063(3) Uani 1 1 d . . .
H10B H 0.6640 0.1800 0.1947 0.075 Uiso 1 1 calc R . .
C11B C 0.6910(10) 0.2628(10) 0.2259(4) 0.087(5) Uani 1 1 d . . .
H11C H 0.7217 0.3001 0.2255 0.104 Uiso 1 1 calc R . .
H11D H 0.7067 0.2390 0.2472 0.104 Uiso 1 1 calc R . .
C12B C 0.6786(14) 0.2139(8) 0.1341(4) 0.112(9) Uani 1 1 d . . .
H12C H 0.6342 0.1919 0.1298 0.134 Uiso 1 1 calc R . .
H12D H 0.7135 0.1797 0.1388 0.134 Uiso 1 1 calc R . .
C13B C 0.6953(7) 0.3700(6) 0.0164(3) 0.048(3) Uani 1 1 d . . .
H13C H 0.6729 0.4120 0.0190 0.058 Uiso 1 1 calc R . .
H13D H 0.7433 0.3790 0.0158 0.058 Uiso 1 1 calc R . .
C14B C 0.6728(4) 0.3769(5) -0.0460(3) 0.031(2) Uani 1 1 d . . .
H14B H 0.6629 0.4237 -0.0426 0.037 Uiso 1 1 calc R . .
C15B C 0.6259(5) 0.3512(5) -0.0775(3) 0.039(2) Uani 1 1 d . . .
H15C H 0.6400 0.3066 -0.0821 0.047 Uiso 1 1 calc R . .
H15D H 0.5794 0.3489 -0.0730 0.047 Uiso 1 1 calc R . .
C16B C 0.7473(4) 0.3687(5) -0.0490(2) 0.031(2) Uani 1 1 d . . .
C21B C 0.7875(6) 0.5653(5) 0.0205(3) 0.041(2) Uani 1 1 d . . .
C22B C 0.7509(6) 0.5654(6) 0.0468(3) 0.048(3) Uani 1 1 d . . .
H22B H 0.7731 0.5733 0.0693 0.058 Uiso 1 1 calc R . .
C23B C 0.6824(8) 0.5539(8) 0.0398(5) 0.073(4) Uani 1 1 d . . .
H23B H 0.6584 0.5531 0.0579 0.088 Uiso 1 1 calc R . .
C24B C 0.6484(6) 0.5441(6) 0.0087(5) 0.069(5) Uani 1 1 d . . .
H24B H 0.6011 0.5363 0.0048 0.083 Uiso 1 1 calc R . .
C25B C 0.6830(7) 0.5454(6) -0.0177(4) 0.059(3) Uani 1 1 d . . .
H25B H 0.6589 0.5399 -0.0400 0.071 Uiso 1 1 calc R . .
C26B C 0.7505(6) 0.5543(5) -0.0123(3) 0.042(2) Uani 1 1 d . . .
H26B H 0.7734 0.5532 -0.0308 0.050 Uiso 1 1 calc R . .
C31B C 0.9506(6) 0.4323(5) 0.1232(3) 0.040(2) Uani 1 1 d . . .
C32B C 0.9531(7) 0.4679(6) 0.1536(3) 0.056(3) Uani 1 1 d . . .
H32B H 0.9646 0.5126 0.1541 0.067 Uiso 1 1 calc R . .
C33B C 0.9391(7) 0.4391(6) 0.1828(3) 0.054(3) Uani 1 1 d . . .
H33B H 0.9416 0.4636 0.2029 0.065 Uiso 1 1 calc R . .
C34B C 0.9214(6) 0.3737(6) 0.1820(3) 0.046(3) Uani 1 1 d . . .
C35B C 0.9191(10) 0.3386(6) 0.1524(4) 0.077(5) Uani 1 1 d . . .
H35B H 0.9088 0.2936 0.1523 0.092 Uiso 1 1 calc R . .
C36B C 0.9311(8) 0.3667(6) 0.1231(3) 0.063(4) Uani 1 1 d . . .
H36B H 0.9263 0.3419 0.1030 0.076 Uiso 1 1 calc R . .
C41B C 0.9999(8) 0.2917(6) 0.3310(3) 0.058(3) Uani 1 1 d . . .
C42B C 0.9733(7) 0.3422(7) 0.3491(3) 0.059(3) Uani 1 1 d . . .
H42B H 0.9684 0.3846 0.3397 0.071 Uiso 1 1 calc R . .
C43B C 0.9548(8) 0.3308(10) 0.3793(4) 0.079(5) Uani 1 1 d . . .
H43B H 0.9337 0.3641 0.3899 0.095 Uiso 1 1 calc R . .
C44B C 0.9662(9) 0.2729(9) 0.3941(4) 0.083(5) Uani 1 1 d . . .
H44B H 0.9518 0.2661 0.4149 0.100 Uiso 1 1 calc R . .
C45B C 0.9988(12) 0.2210(8) 0.3803(4) 0.096(7) Uani 1 1 d . . .
H45B H 1.0086 0.1810 0.3918 0.115 Uiso 1 1 calc R . .
C46B C 1.0160(10) 0.2328(7) 0.3479(4) 0.080(5) Uani 1 1 d . . .
H46B H 1.0386 0.2000 0.3377 0.096 Uiso 1 1 calc R . .
C51B C 0.8856(7) 0.1245(6) 0.2679(3) 0.056(3) Uani 1 1 d . . .
H51B H 0.8522 0.1126 0.2823 0.067 Uiso 1 1 calc R . .
C52B C 0.8532(7) 0.1074(7) 0.2328(4) 0.065(4) Uani 1 1 d . . .
H52B H 0.8840 0.1218 0.2175 0.078 Uiso 1 1 calc R . .
C53B C 0.8403(9) 0.0347(7) 0.2273(5) 0.077(5) Uani 1 1 d . . .
H53C H 0.8248 0.0264 0.2029 0.093 Uiso 1 1 calc R . .
H53D H 0.8040 0.0211 0.2391 0.093 Uiso 1 1 calc R . .
C54B C 0.9044(9) -0.0065(7) 0.2401(5) 0.084(5) Uani 1 1 d . . .
H54C H 0.8933 -0.0532 0.2384 0.101 Uiso 1 1 calc R . .
H54D H 0.9394 0.0024 0.2265 0.101 Uiso 1 1 calc R . .
C55B C 0.9291(10) 0.0116(7) 0.2753(4) 0.080(5) Uani 1 1 d . . .
H55C H 0.9693 -0.0150 0.2842 0.096 Uiso 1 1 calc R . .
H55D H 0.8939 0.0010 0.2885 0.096 Uiso 1 1 calc R . .
C56B C 0.9483(10) 0.0848(7) 0.2808(5) 0.081(5) Uani 1 1 d . . .
H56C H 0.9646 0.0935 0.3050 0.098 Uiso 1 1 calc R . .
H56D H 0.9845 0.0962 0.2683 0.098 Uiso 1 1 calc R . .
C61B C 0.6182(7) 0.2892(7) 0.2259(5) 0.091(5) Uiso 1 1 d D . .
C62B C 0.6034(9) 0.3555(7) 0.2251(5) 0.117(7) Uiso 1 1 d D . .
H62B H 0.6382 0.3866 0.2249 0.140 Uiso 1 1 calc R . .
C63B C 0.5365(10) 0.3759(8) 0.2245(6) 0.135(9) Uiso 1 1 d D . .
H63B H 0.5265 0.4209 0.2244 0.162 Uiso 1 1 calc R . .
C64B C 0.4846(8) 0.3308(10) 0.2242(7) 0.144(10) Uiso 1 1 d D . .
H64B H 0.4395 0.3450 0.2233 0.173 Uiso 1 1 calc R . .
C65B C 0.4999(9) 0.2643(9) 0.2254(7) 0.143(10) Uiso 1 1 d D . .
H65B H 0.4649 0.2332 0.2244 0.171 Uiso 1 1 calc R . .
C66B C 0.5671(9) 0.2441(7) 0.2279(7) 0.130(8) Uiso 1 1 d D . .
H66B H 0.5780 0.1995 0.2310 0.156 Uiso 1 1 calc R . .
C71B C 0.6874(10) 0.2495(6) 0.1016(4) 0.069(4) Uani 1 1 d . . .
C72B C 0.6311(12) 0.2619(13) 0.0815(5) 0.114(8) Uani 1 1 d . . .
H72B H 0.5901 0.2433 0.0854 0.137 Uiso 1 1 calc R . .
C73B C 0.6313(9) 0.3048(11) 0.0528(5) 0.097(6) Uani 1 1 d . . .
H73B H 0.5900 0.3167 0.0387 0.117 Uiso 1 1 calc R . .
C74B C 0.6912(6) 0.3275(5) 0.0466(3) 0.046(3) Uani 1 1 d . . .
C75B C 0.7469(8) 0.3119(10) 0.0666(4) 0.079(5) Uani 1 1 d . . .
H75B H 0.7887 0.3248 0.0611 0.095 Uiso 1 1 calc R . .
C76B C 0.7470(10) 0.2741(9) 0.0984(4) 0.085(5) Uani 1 1 d . . .
H76B H 0.7866 0.2681 0.1150 0.102 Uiso 1 1 calc R . .
C81B C 0.6263(5) 0.3927(5) -0.1081(3) 0.041(2) Uani 1 1 d . . .
C82B C 0.6622(6) 0.3718(6) -0.1328(3) 0.049(3) Uani 1 1 d . . .
H82B H 0.6859 0.3318 -0.1302 0.059 Uiso 1 1 calc R . .
C83B C 0.6629(7) 0.4107(7) -0.1617(3) 0.055(3) Uani 1 1 d . . .
H83B H 0.6861 0.3967 -0.1788 0.066 Uiso 1 1 calc R . .
C84B C 0.6297(6) 0.4687(7) -0.1643(3) 0.052(3) Uani 1 1 d . . .
H84B H 0.6315 0.4958 -0.1831 0.063 Uiso 1 1 calc R . .
C85B C 0.5930(7) 0.4892(6) -0.1401(4) 0.059(3) Uani 1 1 d . . .
H85B H 0.5689 0.5290 -0.1427 0.071 Uiso 1 1 calc R . .
C86B C 0.5926(6) 0.4512(6) -0.1127(3) 0.050(3) Uani 1 1 d . . .
H86B H 0.5682 0.4653 -0.0961 0.060 Uiso 1 1 calc R . .
C91B C 0.8470(5) 0.4166(5) -0.0682(3) 0.036(2) Uani 1 1 d . . .
H91B H 0.8566 0.4601 -0.0771 0.044 Uiso 1 1 calc R . .
C92B C 0.9026(5) 0.4031(5) -0.0356(3) 0.036(2) Uani 1 1 d . . .
H92B H 0.8915 0.3623 -0.0244 0.044 Uiso 1 1 calc R . .
C93B C 0.9714(5) 0.3974(5) -0.0447(3) 0.041(2) Uani 1 1 d . . .
H93C H 1.0049 0.3858 -0.0244 0.049 Uiso 1 1 calc R . .
H93D H 0.9847 0.4397 -0.0530 0.049 Uiso 1 1 calc R . .
C94B C 0.9720(7) 0.3445(6) -0.0726(4) 0.059(4) Uani 1 1 d . . .
H94C H 1.0176 0.3416 -0.0782 0.071 Uiso 1 1 calc R . .
H94D H 0.9607 0.3017 -0.0640 0.071 Uiso 1 1 calc R . .
C95B C 0.9205(6) 0.3618(6) -0.1043(3) 0.049(3) Uani 1 1 d . . .
H95C H 0.9328 0.4038 -0.1134 0.059 Uiso 1 1 calc R . .
H95D H 0.9213 0.3282 -0.1218 0.059 Uiso 1 1 calc R . .
C96B C 0.8495(6) 0.3662(6) -0.0962(3) 0.048(3) Uani 1 1 d . . .
H96C H 0.8359 0.3232 -0.0888 0.058 Uiso 1 1 calc R . .
H96D H 0.8170 0.3787 -0.1167 0.058 Uiso 1 1 calc R . .
O1C O 0.4301(4) 0.7941(4) 0.2761(2) 0.0493(19) Uani 1 1 d . . .
O2C O 0.7642(5) 0.6010(4) 0.4475(3) 0.067(3) Uani 1 1 d . . .
O3C O 0.8219(4) 0.7077(4) 0.5155(2) 0.055(2) Uani 1 1 d . . .
O4C O 0.4155(5) 0.7851(5) 0.3584(3) 0.077(3) Uani 1 1 d . A .
N1C N 0.3205(5) 0.7861(4) 0.2833(3) 0.044(2) Uani 1 1 d . . .
H1C H 0.2882 0.7597 0.2867 0.053 Uiso 1 1 calc R . .
N2C N 0.4483(4) 0.6616(4) 0.2861(2) 0.041(2) Uani 1 1 d . . .
H2C1 H 0.4810 0.6875 0.2799 0.050 Uiso 1 1 calc R . .
H2C2 H 0.4520 0.6209 0.2772 0.050 Uiso 1 1 calc R . .
N3C N 0.7218(5) 0.4998(5) 0.4078(2) 0.048(2) Uani 1 1 d . . .
H3C1 H 0.6928 0.5176 0.4203 0.058 Uiso 1 1 calc R . .
H3C2 H 0.7050 0.4597 0.4005 0.058 Uiso 1 1 calc R . .
N4C N 0.8757(6) 0.5669(5) 0.4548(3) 0.061(3) Uani 1 1 d . . .
H4C H 0.9018 0.5356 0.4498 0.073 Uiso 1 1 calc R . .
N5C N 0.8732(6) 0.6080(5) 0.5260(3) 0.061(3) Uani 1 1 d . . .
H5C H 0.8696 0.5699 0.5353 0.073 Uiso 1 1 calc R . .
N6C N 0.7079(5) 0.6680(5) 0.5362(2) 0.050(2) Uani 1 1 d . . .
H6C1 H 0.6802 0.6657 0.5518 0.060 Uiso 1 1 calc R . .
H6C2 H 0.7134 0.7111 0.5316 0.060 Uiso 1 1 calc R . .
N7C N 0.3931(6) 0.7584(6) 0.4190(4) 0.068(3) Uani 1 1 d . . .
H7C1 H 0.3750 0.7423 0.4366 0.081 Uiso 1 1 calc R . .
H7C2 H 0.4034 0.7236 0.4067 0.081 Uiso 1 1 calc R . .
N8C N 0.3339(5) 0.8625(5) 0.3462(3) 0.049(2) Uani 1 1 d . A .
H8C H 0.2985 0.8789 0.3529 0.059 Uiso 1 1 calc R . .
C1C C 0.3788(5) 0.7594(5) 0.2776(3) 0.038(2) Uani 1 1 d . . .
C2C C 0.3813(5) 0.6885(5) 0.2720(3) 0.040(2) Uani 1 1 d . . .
H2C H 0.3460 0.6664 0.2823 0.048 Uiso 1 1 calc R . .
C3C C 0.3675(6) 0.6749(6) 0.2318(3) 0.048(3) Uani 1 1 d . . .
H3C3 H 0.4020 0.6980 0.2218 0.057 Uiso 1 1 calc R . .
H3C4 H 0.3726 0.6279 0.2279 0.057 Uiso 1 1 calc R . .
C4C C 0.4602(6) 0.6569(7) 0.3244(3) 0.056(3) Uani 1 1 d . . .
H4C1 H 0.4582 0.7008 0.3341 0.067 Uiso 1 1 calc R . .
H4C2 H 0.4243 0.6302 0.3313 0.067 Uiso 1 1 calc R . .
C5C C 0.7216(7) 0.5422(7) 0.3772(4) 0.062(4) Uani 1 1 d . . .
H5C1 H 0.7362 0.5160 0.3593 0.074 Uiso 1 1 calc R . .
H5C2 H 0.7548 0.5776 0.3833 0.074 Uiso 1 1 calc R . .
C6C C 0.7860(6) 0.4905(7) 0.4294(3) 0.056(3) Uani 1 1 d . . .
H6C H 0.8191 0.4745 0.4157 0.067 Uiso 1 1 calc R . .
C7C C 0.7807(8) 0.4419(6) 0.4563(4) 0.064(4) Uani 1 1 d . . .
H7C3 H 0.7458 0.4569 0.4689 0.077 Uiso 1 1 calc R . .
H7C4 H 0.8242 0.4407 0.4724 0.077 Uiso 1 1 calc R . .
C8C C 0.8110(7) 0.5582(6) 0.4458(3) 0.054(3) Uani 1 1 d . . .
C9C C 0.8275(7) 0.6563(6) 0.5286(4) 0.063(4) Uani 1 1 d . . .
C10C C 0.7785(7) 0.6390(6) 0.5522(3) 0.051(3) Uani 1 1 d . . .
H10C H 0.7748 0.5908 0.5537 0.062 Uiso 1 1 calc R . .
C11C C 0.8018(7) 0.6668(7) 0.5871(3) 0.056(3) Uani 1 1 d . . .
H11E H 0.8407 0.6955 0.5859 0.068 Uiso 1 1 calc R . .
H11F H 0.7650 0.6949 0.5920 0.068 Uiso 1 1 calc R . .
C12C C 0.6736(7) 0.6352(7) 0.5047(4) 0.065(4) Uani 1 1 d . . .
H12E H 0.7067 0.6270 0.4899 0.077 Uiso 1 1 calc R . .
H12F H 0.6553 0.5930 0.5104 0.077 Uiso 1 1 calc R . .
C13C C 0.4540(12) 0.7912(9) 0.4325(6) 0.100(7) Uani 1 1 d . . .
H13E H 0.4426 0.8269 0.4468 0.120 Uiso 1 1 calc R . .
H13F H 0.4710 0.8113 0.4135 0.120 Uiso 1 1 calc R . .
C14C C 0.3402(6) 0.7978(7) 0.3971(3) 0.052(3) Uani 1 1 d . A .
H14C H 0.3360 0.8390 0.4095 0.062 Uiso 1 1 calc R . .
C15C C 0.2724(8) 0.7666(8) 0.3915(5) 0.073(4) Uani 1 1 d . . .
H15E H 0.2383 0.8012 0.3912 0.088 Uiso 0.721(12) 1 calc PR A 1
H15F H 0.2703 0.7387 0.4112 0.088 Uiso 0.721(12) 1 calc PR A 1
H15I H 0.2761 0.7219 0.3831 0.088 Uiso 0.279(12) 1 calc PR A 2
H15J H 0.2414 0.7910 0.3741 0.088 Uiso 0.279(12) 1 calc PR A 2
C16C C 0.3686(8) 0.8168(6) 0.3653(4) 0.068(4) Uani 1 1 d . . .
C21C C 0.2993(6) 0.6960(5) 0.2144(3) 0.042(2) Uani 1 1 d . . .
C22C C 0.2442(6) 0.6627(6) 0.2212(4) 0.056(3) Uani 1 1 d . . .
H22C H 0.2500 0.6271 0.2364 0.067 Uiso 1 1 calc R . .
C23C C 0.1772(7) 0.6827(7) 0.2049(3) 0.059(3) Uani 1 1 d . . .
H23C H 0.1389 0.6602 0.2096 0.070 Uiso 1 1 calc R . .
C24C C 0.1684(7) 0.7340(7) 0.1827(3) 0.057(3) Uani 1 1 d . . .
H24C H 0.1247 0.7476 0.1720 0.068 Uiso 1 1 calc R . .
C25C C 0.2283(8) 0.7664(7) 0.1762(4) 0.065(4) Uani 1 1 d . . .
H25C H 0.2242 0.8018 0.1609 0.078 Uiso 1 1 calc R . .
C26C C 0.2903(7) 0.7463(6) 0.1919(3) 0.055(3) Uani 1 1 d . . .
H26C H 0.3290 0.7680 0.1872 0.065 Uiso 1 1 calc R . .
C31C C 0.5269(5) 0.6274(6) 0.3375(3) 0.046(3) Uani 1 1 d . . .
C32C C 0.5829(10) 0.6631(7) 0.3425(4) 0.073(4) Uani 1 1 d . . .
H32C H 0.5799 0.7074 0.3359 0.088 Uiso 1 1 calc R . .
C33C C 0.6463(7) 0.6373(7) 0.3571(4) 0.058(3) Uani 1 1 d . . .
H33C H 0.6843 0.6652 0.3626 0.069 Uiso 1 1 calc R . .
C34C C 0.6537(6) 0.5710(6) 0.3637(3) 0.050(3) Uani 1 1 d . . .
C35C C 0.5930(7) 0.5341(6) 0.3548(3) 0.057(3) Uani 1 1 d . . .
H35C H 0.5955 0.4882 0.3563 0.068 Uiso 1 1 calc R . .
C36C C 0.5335(7) 0.5618(8) 0.3444(4) 0.066(4) Uani 1 1 d . . .
H36C H 0.4940 0.5357 0.3415 0.079 Uiso 1 1 calc R . .
C41C C 0.7632(7) 0.3739(7) 0.4437(3) 0.060(3) Uani 1 1 d . . .
C42C C 0.8097(10) 0.3381(8) 0.4315(6) 0.091(6) Uani 1 1 d . . .
H42C H 0.8534 0.3555 0.4317 0.109 Uiso 1 1 calc R . .
C43C C 0.7946(12) 0.2772(10) 0.4191(8) 0.133(11) Uani 1 1 d . . .
H43C H 0.8271 0.2523 0.4104 0.159 Uiso 1 1 calc R . .
C44C C 0.7298(15) 0.2519(10) 0.4195(8) 0.126(9) Uani 1 1 d . . .
H44C H 0.7164 0.2117 0.4088 0.151 Uiso 1 1 calc R . .
C45C C 0.6860(9) 0.2856(11) 0.4353(6) 0.099(7) Uani 1 1 d . . .
H45C H 0.6448 0.2666 0.4387 0.118 Uiso 1 1 calc R . .
C46C C 0.7033(9) 0.3472(8) 0.4462(5) 0.076(4) Uani 1 1 d . . .
H46C H 0.6721 0.3721 0.4558 0.091 Uiso 1 1 calc R . .
C51C C 0.9102(8) 0.6243(8) 0.4725(5) 0.077(5) Uani 1 1 d . . .
H51C H 0.8773 0.6608 0.4679 0.093 Uiso 1 1 calc R . .
C52C C 0.9292(7) 0.6207(7) 0.5070(5) 0.076(5) Uani 1 1 d . . .
H52C H 0.9593 0.5819 0.5113 0.091 Uiso 1 1 calc R . .
C53C C 0.9722(9) 0.6782(7) 0.5243(6) 0.094(7) Uani 1 1 d . . .
H53E H 0.9433 0.7170 0.5240 0.113 Uiso 1 1 calc R . .
H53F H 0.9903 0.6670 0.5481 0.113 Uiso 1 1 calc R . .
C54C C 1.0306(12) 0.6934(12) 0.5065(8) 0.126(10) Uani 1 1 d . . .
H54E H 1.0524 0.7342 0.5157 0.151 Uiso 1 1 calc R . .
H54F H 1.0645 0.6583 0.5112 0.151 Uiso 1 1 calc R . .
C55C C 1.0092(11) 0.7002(10) 0.4698(6) 0.102(7) Uani 1 1 d . . .
H55E H 1.0498 0.7059 0.4596 0.122 Uiso 1 1 calc R . .
H55F H 0.9813 0.7398 0.4650 0.122 Uiso 1 1 calc R . .
C56C C 0.9679(10) 0.6406(9) 0.4527(6) 0.099(7) Uani 1 1 d . . .
H56E H 0.9483 0.6510 0.4290 0.119 Uiso 1 1 calc R . .
H56F H 0.9981 0.6027 0.4529 0.119 Uiso 1 1 calc R . .
C61C C 0.8216(6) 0.6244(6) 0.6158(3) 0.046(3) Uani 1 1 d . . .
C62C C 0.7863(8) 0.6183(9) 0.6430(3) 0.076(5) Uani 1 1 d . . .
H62C H 0.7454 0.6418 0.6419 0.091 Uiso 1 1 calc R . .
C63C C 0.8082(18) 0.5801(12) 0.6709(4) 0.140(13) Uani 1 1 d . . .
H63C H 0.7828 0.5756 0.6883 0.168 Uiso 1 1 calc R . .
C64C C 0.8758(17) 0.5453(12) 0.6724(4) 0.115(8) Uani 1 1 d . . .
H64C H 0.8954 0.5213 0.6918 0.138 Uiso 1 1 calc R . .
C65C C 0.9045(14) 0.5488(10) 0.6480(6) 0.109(7) Uani 1 1 d . . .
H65C H 0.9449 0.5248 0.6486 0.130 Uiso 1 1 calc R . .
C66C C 0.8797(9) 0.5872(8) 0.6191(4) 0.073(4) Uani 1 1 d . . .
H66C H 0.9041 0.5873 0.6012 0.088 Uiso 1 1 calc R . .
C71C C 0.6183(7) 0.6758(7) 0.4867(4) 0.062(3) Uani 1 1 d . . .
C72C C 0.5664(9) 0.6949(8) 0.5022(3) 0.071(4) Uani 1 1 d . . .
H72C H 0.5684 0.6845 0.5252 0.086 Uiso 1 1 calc R . .
C73C C 0.5077(9) 0.7309(8) 0.4841(5) 0.077(4) Uiso 1 1 d . . .
H73C H 0.4689 0.7381 0.4938 0.093 Uiso 1 1 calc R . .
C74C C 0.5116(9) 0.7534(10) 0.4531(6) 0.101(7) Uani 1 1 d . . .
C75C C 0.5627(11) 0.7276(8) 0.4352(6) 0.090(6) Uani 1 1 d . . .
H75C H 0.5595 0.7346 0.4118 0.108 Uiso 1 1 calc R . .
C76C C 0.6139(9) 0.6939(7) 0.4529(5) 0.076(5) Uani 1 1 d . . .
H76C H 0.6496 0.6813 0.4419 0.091 Uiso 1 1 calc R . .
C81C C 0.2505(8) 0.7234(6) 0.3582(3) 0.055(4) Uiso 0.721(12) 1 d PD A 1
C82C C 0.2033(8) 0.7432(7) 0.3306(4) 0.082(6) Uiso 0.721(12) 1 d PD A 1
H82C H 0.1828 0.7848 0.3301 0.098 Uiso 0.721(12) 1 calc PR A 1
C83C C 0.1869(9) 0.7009(8) 0.3037(4) 0.086(7) Uiso 0.721(12) 1 d PD A 1
H83C H 0.1577 0.7144 0.2837 0.103 Uiso 0.721(12) 1 calc PR A 1
C84C C 0.2135(10) 0.6385(8) 0.3063(4) 0.084(7) Uiso 0.721(12) 1 d PD A 1
H84C H 0.1950 0.6070 0.2900 0.101 Uiso 0.721(12) 1 calc PR A 1
C85C C 0.2658(11) 0.6213(8) 0.3317(5) 0.093(7) Uiso 0.721(12) 1 d PD A 1
H85C H 0.2911 0.5829 0.3303 0.112 Uiso 0.721(12) 1 calc PR A 1
C86C C 0.2804(9) 0.6622(7) 0.3597(4) 0.076(6) Uiso 0.721(12) 1 d PD A 1
H86C H 0.3103 0.6485 0.3794 0.091 Uiso 0.721(12) 1 calc PR A 1
C81' C 0.2417(17) 0.7640(13) 0.4247(7) 0.040(9) Uiso 0.279(12) 1 d PD A 2
C82' C 0.2373(19) 0.7093(12) 0.4449(8) 0.088(18) Uiso 0.279(12) 1 d PD A 2
H82' H 0.2553 0.6690 0.4394 0.106 Uiso 0.279(12) 1 calc PR A 2
C83' C 0.2066(19) 0.7138(12) 0.4730(8) 0.055(11) Uiso 0.279(12) 1 d PD A 2
H83' H 0.2046 0.6768 0.4867 0.066 Uiso 0.279(12) 1 calc PR A 2
C84' C 0.1787(17) 0.7726(14) 0.4811(7) 0.038(9) Uiso 0.279(12) 1 d PD A 2
H84' H 0.1573 0.7756 0.5001 0.046 Uiso 0.279(12) 1 calc PR A 2
C85' C 0.183(3) 0.8271(15) 0.4608(14) 0.20(6) Uiso 0.279(12) 1 d PD A 2
H85' H 0.1611 0.8662 0.4650 0.237 Uiso 0.279(12) 1 calc PR A 2
C86' C 0.219(2) 0.8239(12) 0.4346(9) 0.056(11) Uiso 0.279(12) 1 d PD A 2
H86' H 0.2284 0.8625 0.4234 0.067 Uiso 0.279(12) 1 calc PR A 2
C91C C 0.3500(8) 0.8870(6) 0.3152(4) 0.068(4) Uani 1 1 d . . .
H91C H 0.3987 0.8782 0.3152 0.081 Uiso 1 1 calc R A .
C92C C 0.3082(6) 0.8557(6) 0.2843(3) 0.052(3) Uani 1 1 d . A .
H92C H 0.2601 0.8603 0.2870 0.062 Uiso 1 1 calc R . .
C93C C 0.3127(9) 0.8896(7) 0.2520(4) 0.070(4) Uani 1 1 d . . .
H93E H 0.2800 0.8695 0.2335 0.084 Uiso 1 1 calc R A .
H93F H 0.3584 0.8828 0.2470 0.084 Uiso 1 1 calc R . .
C94C C 0.2987(19) 0.9631(10) 0.2524(8) 0.145(14) Uani 1 1 d . A .
H94E H 0.3048 0.9827 0.2308 0.174 Uiso 1 1 calc R . .
H94F H 0.2515 0.9707 0.2551 0.174 Uiso 1 1 calc R . .
C95C C 0.3451(16) 0.9932(9) 0.2802(8) 0.129(12) Uani 1 1 d . . .
H95E H 0.3350 1.0401 0.2808 0.155 Uiso 1 1 calc R A .
H95F H 0.3919 0.9884 0.2764 0.155 Uiso 1 1 calc R . .
C96C C 0.3395(9) 0.9617(7) 0.3154(5) 0.077(5) Uani 1 1 d . A .
H96E H 0.3739 0.9813 0.3333 0.092 Uiso 1 1 calc R . .
H96F H 0.2945 0.9713 0.3206 0.092 Uiso 1 1 calc R . .
O1D O 1.0892(4) 0.2988(4) 0.1194(3) 0.062(3) Uani 1 1 d . . .
O2D O 0.6814(4) 0.2089(3) -0.0303(2) 0.0456(19) Uani 1 1 d . . .
O3D O 0.7462(4) 0.1038(4) 0.0371(2) 0.056(2) Uani 1 1 d . . .
O4D O 1.0820(4) 0.2970(4) 0.2133(2) 0.0479(19) Uani 1 1 d . . .
N1D N 1.1808(5) 0.3603(4) 0.1402(2) 0.042(2) Uani 1 1 d . . .
H1D H 1.2225 0.3688 0.1381 0.051 Uiso 1 1 calc R . .
N2D N 1.1247(4) 0.2666(4) 0.0646(2) 0.039(2) Uani 1 1 d . . .
H2D1 H 1.0923 0.2547 0.0766 0.047 Uiso 1 1 calc R . .
H2D2 H 1.1452 0.2292 0.0593 0.047 Uiso 1 1 calc R . .
N3D N 0.8051(4) 0.1850(4) -0.0456(2) 0.0375(19) Uani 1 1 d . . .
H3D1 H 0.7919 0.2275 -0.0443 0.045 Uiso 1 1 calc R . .
H3D2 H 0.8384 0.1841 -0.0584 0.045 Uiso 1 1 calc R . .
N4D N 0.6486(5) 0.1072(4) -0.0429(3) 0.046(2) Uani 1 1 d . . .
H4D H 0.6586 0.0708 -0.0522 0.056 Uiso 1 1 calc R . .
N5D N 0.6402(4) 0.0567(4) 0.0247(2) 0.040(2) Uani 1 1 d . . .
H5D H 0.6187 0.0197 0.0255 0.048 Uiso 1 1 calc R . .
N6D N 0.8015(5) 0.0127(5) 0.0802(3) 0.047(2) Uani 1 1 d . . .
H6D1 H 0.8202 -0.0248 0.0902 0.056 Uiso 1 1 calc R . .
H6D2 H 0.8305 0.0293 0.0672 0.056 Uiso 1 1 calc R . .
N7D N 1.0756(5) 0.1653(4) 0.2023(2) 0.041(2) Uani 1 1 d . . .
H7D1 H 1.0421 0.1843 0.2115 0.049 Uiso 1 1 calc R . .
H7D2 H 1.0771 0.1221 0.2080 0.049 Uiso 1 1 calc R . .
N8D N 1.1944(4) 0.2973(4) 0.2066(2) 0.039(2) Uani 1 1 d . . .
H8D H 1.2298 0.2729 0.2057 0.047 Uiso 1 1 calc R . .
C1D C 1.1458(5) 0.3220(5) 0.1182(3) 0.036(2) Uani 1 1 d . . .
C2D C 1.1769(5) 0.3057(5) 0.0875(3) 0.039(2) Uani 1 1 d . . .
H2D H 1.1855 0.3469 0.0759 0.047 Uiso 1 1 calc R . .
C3D C 1.2430(6) 0.2655(5) 0.0951(3) 0.046(3) Uani 1 1 d . . .
H3D3 H 1.2733 0.2842 0.1150 0.056 Uiso 1 1 calc R . .
H3D4 H 1.2322 0.2205 0.1007 0.056 Uiso 1 1 calc R . .
C4D C 1.0889(7) 0.2966(6) 0.0319(4) 0.056(3) Uani 1 1 d . . .
H4D1 H 1.0809 0.3433 0.0353 0.067 Uiso 1 1 calc R . .
H4D2 H 1.1174 0.2926 0.0145 0.067 Uiso 1 1 calc R . .
C5D C 0.8358(5) 0.1623(5) -0.0101(3) 0.043(2) Uani 1 1 d . . .
H5D1 H 0.8043 0.1713 0.0054 0.051 Uiso 1 1 calc R . .
H5D2 H 0.8441 0.1150 -0.0101 0.051 Uiso 1 1 calc R . .
C6D C 0.7466(5) 0.1473(5) -0.0635(3) 0.039(2) Uani 1 1 d . . .
H6D H 0.7592 0.1008 -0.0654 0.046 Uiso 1 1 calc R . .
C7D C 0.7255(6) 0.1786(5) -0.0994(2) 0.037(2) Uani 1 1 d . . .
H7D3 H 0.7016 0.2199 -0.0974 0.045 Uiso 1 1 calc R . .
H7D4 H 0.7666 0.1885 -0.1086 0.045 Uiso 1 1 calc R . .
C8D C 0.6885(5) 0.1540(5) -0.0429(3) 0.034(2) Uani 1 1 d . . .
C9D C 0.7057(5) 0.0586(5) 0.0375(3) 0.039(2) Uani 1 1 d . . .
C10D C 0.7335(5) -0.0029(5) 0.0577(2) 0.037(2) Uani 1 1 d . . .
H10D H 0.7007 -0.0177 0.0719 0.044 Uiso 1 1 calc R . .
C11D C 0.7437(5) -0.0576(4) 0.0323(3) 0.035(2) Uani 1 1 d . . .
H11G H 0.7012 -0.0633 0.0158 0.042 Uiso 1 1 calc R . .
H11H H 0.7789 -0.0437 0.0197 0.042 Uiso 1 1 calc R . .
C12D C 0.7925(7) 0.0610(9) 0.1068(4) 0.069(4) Uani 1 1 d . . .
H12G H 0.7722 0.0397 0.1244 0.083 Uiso 1 1 calc R . .
H12H H 0.7622 0.0964 0.0967 0.083 Uiso 1 1 calc R . .
C13D C 1.0580(6) 0.1710(6) 0.1651(3) 0.046(3) Uani 1 1 d . . .
H13G H 1.0925 0.1481 0.1551 0.056 Uiso 1 1 calc R . .
H13H H 1.0590 0.2174 0.1589 0.056 Uiso 1 1 calc R . .
C14D C 1.1406(6) 0.1954(5) 0.2170(3) 0.044(3) Uani 1 1 d . . .
H14D H 1.1767 0.1776 0.2057 0.053 Uiso 1 1 calc R . .
C15D C 1.1582(7) 0.1798(6) 0.2551(3) 0.055(3) Uani 1 1 d . . .
H15G H 1.1229 0.1983 0.2663 0.066 Uiso 1 1 calc R . .
H15H H 1.1581 0.1322 0.2581 0.066 Uiso 1 1 calc R . .
C16D C 1.1370(6) 0.2686(5) 0.2123(3) 0.041(2) Uani 1 1 d . . .
C21D C 1.2793(5) 0.2648(5) 0.0652(3) 0.043(3) Uani 1 1 d . . .
C22D C 1.3226(8) 0.3196(6) 0.0614(4) 0.067(4) Uani 1 1 d . . .
H22D H 1.3295 0.3541 0.0772 0.080 Uiso 1 1 calc R . .
C23D C 1.3540(8) 0.3188(6) 0.0328(4) 0.064(4) Uani 1 1 d . . .
H23D H 1.3840 0.3528 0.0299 0.077 Uiso 1 1 calc R . .
C24D C 1.3426(7) 0.2716(6) 0.0101(4) 0.063(4) Uani 1 1 d . . .
H24D H 1.3633 0.2738 -0.0091 0.075 Uiso 1 1 calc R . .
C25D C 1.3002(7) 0.2180(6) 0.0137(3) 0.053(3) Uani 1 1 d . . .
H25D H 1.2926 0.1845 -0.0027 0.063 Uiso 1 1 calc R . .
C26D C 1.2702(6) 0.2157(6) 0.0419(3) 0.049(3) Uani 1 1 d . . .
H26D H 1.2428 0.1796 0.0451 0.059 Uiso 1 1 calc R . .
C31D C 1.0238(6) 0.2632(5) 0.0205(3) 0.047(3) Uani 1 1 d . . .
C32D C 0.9657(6) 0.2853(6) 0.0302(3) 0.049(3) Uani 1 1 d . . .
H32D H 0.9675 0.3235 0.0434 0.059 Uiso 1 1 calc R . .
C33D C 0.9049(6) 0.2531(6) 0.0211(3) 0.048(3) Uani 1 1 d . . .
H33D H 0.8657 0.2689 0.0283 0.057 Uiso 1 1 calc R . .
C34D C 0.9014(5) 0.1979(5) 0.0014(3) 0.039(2) Uani 1 1 d . . .
C35D C 0.9594(5) 0.1765(6) -0.0097(3) 0.043(3) Uani 1 1 d . . .
H35D H 0.9573 0.1392 -0.0237 0.052 Uiso 1 1 calc R . .
C36D C 1.0203(6) 0.2099(5) -0.0005(3) 0.045(3) Uani 1 1 d . . .
H36D H 1.0593 0.1959 -0.0085 0.054 Uiso 1 1 calc R . .
C41D C 0.6799(5) 0.1337(5) -0.1238(3) 0.038(2) Uani 1 1 d . . .
C42D C 0.6098(6) 0.1365(7) -0.1275(4) 0.056(3) Uani 1 1 d . . .
H42D H 0.5904 0.1665 -0.1143 0.068 Uiso 1 1 calc R . .
C43D C 0.5694(6) 0.0990(8) -0.1489(4) 0.061(3) Uani 1 1 d . . .
H43D H 0.5219 0.1018 -0.1503 0.074 Uiso 1 1 calc R . .
C44D C 0.5968(7) 0.0536(7) -0.1699(4) 0.060(3) Uani 1 1 d . . .
H44D H 0.5683 0.0257 -0.1850 0.072 Uiso 1 1 calc R . .
C45D C 0.6659(8) 0.0523(7) -0.1674(4) 0.062(3) Uani 1 1 d . . .
H45D H 0.6854 0.0244 -0.1817 0.074 Uiso 1 1 calc R . .
C46D C 0.7069(7) 0.0908(6) -0.1447(3) 0.047(3) Uani 1 1 d . . .
H46D H 0.7545 0.0883 -0.1430 0.057 Uiso 1 1 calc R . .
C51D C 0.5850(6) 0.1084(6) -0.0283(3) 0.051(3) Uani 1 1 d . . .
H51D H 0.5616 0.0660 -0.0340 0.061 Uiso 1 1 calc R . .
C52D C 0.6017(6) 0.1125(5) 0.0093(4) 0.050(3) Uani 1 1 d . . .
H52D H 0.6296 0.1523 0.0154 0.060 Uiso 1 1 calc R . .
C53D C 0.5379(6) 0.1178(7) 0.0256(4) 0.059(4) Uani 1 1 d . . .
H53G H 0.5514 0.1305 0.0495 0.071 Uiso 1 1 calc R . .
H53H H 0.5153 0.0751 0.0248 0.071 Uiso 1 1 calc R . .
C54D C 0.4879(7) 0.1694(8) 0.0065(4) 0.069(4) Uani 1 1 d . . .
H54G H 0.4456 0.1678 0.0155 0.083 Uiso 1 1 calc R . .
H54H H 0.5079 0.2129 0.0115 0.083 Uiso 1 1 calc R . .
C55D C 0.4718(6) 0.1619(8) -0.0290(4) 0.072(5) Uani 1 1 d . . .
H55G H 0.4424 0.1981 -0.0388 0.086 Uiso 1 1 calc R . .
H55H H 0.4465 0.1209 -0.0345 0.086 Uiso 1 1 calc R . .
C56D C 0.5379(6) 0.1608(8) -0.0449(4) 0.060(4) Uani 1 1 d . . .
H56G H 0.5257 0.1524 -0.0694 0.073 Uiso 1 1 calc R . .
H56H H 0.5607 0.2035 -0.0416 0.073 Uiso 1 1 calc R . .
C61D C 0.7636(6) -0.1207(6) 0.0485(3) 0.044(3) Uani 1 1 d . . .
C62D C 0.7234(6) -0.1558(6) 0.0668(3) 0.048(3) Uani 1 1 d . . .
H62D H 0.6824 -0.1369 0.0704 0.057 Uiso 1 1 calc R . .
C63D C 0.7404(7) -0.2163(8) 0.0798(4) 0.065(4) Uani 1 1 d . . .
H63D H 0.7106 -0.2391 0.0913 0.078 Uiso 1 1 calc R . .
C64D C 0.8011(8) -0.2442(7) 0.0760(4) 0.073(4) Uani 1 1 d . . .
H64D H 0.8159 -0.2842 0.0865 0.088 Uiso 1 1 calc R . .
C65D C 0.8394(8) -0.2112(6) 0.0564(4) 0.066(4) Uani 1 1 d . . .
H65D H 0.8779 -0.2325 0.0511 0.079 Uiso 1 1 calc R . .
C66D C 0.8257(6) -0.1505(6) 0.0443(4) 0.056(3) Uani 1 1 d . . .
H66D H 0.8565 -0.1282 0.0332 0.068 Uiso 1 1 calc R . .
C71D C 0.8633(6) 0.0890(6) 0.1224(3) 0.050(3) Uani 1 1 d . . .
C72D C 0.9032(9) 0.0556(9) 0.1494(5) 0.082(5) Uani 1 1 d . . .
H72D H 0.8889 0.0165 0.1583 0.099 Uiso 1 1 calc R . .
C73D C 0.9677(7) 0.0854(8) 0.1625(3) 0.066(4) Uani 1 1 d . . .
H73D H 0.9977 0.0646 0.1802 0.079 Uiso 1 1 calc R . .
C74D C 0.9868(5) 0.1425(6) 0.1501(3) 0.043(3) Uani 1 1 d . . .
C75D C 0.9456(7) 0.1746(6) 0.1233(3) 0.054(3) Uani 1 1 d . . .
H75D H 0.9600 0.2139 0.1147 0.065 Uiso 1 1 calc R . .
C76D C 0.8835(7) 0.1480(7) 0.1097(4) 0.065(4) Uani 1 1 d . . .
H76D H 0.8546 0.1694 0.0918 0.078 Uiso 1 1 calc R . .
C81D C 1.2259(7) 0.2062(7) 0.2717(3) 0.057(3) Uani 1 1 d . . .
C82D C 1.2317(7) 0.2638(9) 0.2915(4) 0.076(5) Uani 1 1 d . . .
H82D H 1.1918 0.2859 0.2944 0.091 Uiso 1 1 calc R . .
C83D C 1.2914(10) 0.2876(10) 0.3061(5) 0.094(6) Uani 1 1 d . . .
H83D H 1.2944 0.3256 0.3196 0.113 Uiso 1 1 calc R . .
C84D C 1.3515(10) 0.2543(15) 0.3010(7) 0.122(9) Uani 1 1 d . . .
H84D H 1.3945 0.2704 0.3114 0.147 Uiso 1 1 calc R . .
C85D C 1.3477(9) 0.2011(15) 0.2817(6) 0.124(10) Uani 1 1 d . . .
H85D H 1.3880 0.1802 0.2784 0.148 Uiso 1 1 calc R . .
C86D C 1.2839(9) 0.1755(8) 0.2662(4) 0.081(5) Uani 1 1 d . . .
H86D H 1.2812 0.1382 0.2522 0.097 Uiso 1 1 calc R . .
C91D C 1.1994(6) 0.3685(5) 0.2019(3) 0.041(2) Uani 1 1 d . . .
H91D H 1.2474 0.3778 0.2003 0.050 Uiso 1 1 calc R . .
C92D C 1.1559(5) 0.3906(4) 0.1685(3) 0.033(2) Uani 1 1 d . . .
H92D H 1.1079 0.3778 0.1679 0.040 Uiso 1 1 calc R . .
C93D C 1.1608(8) 0.4636(6) 0.1659(4) 0.064(4) Uani 1 1 d . . .
H93G H 1.1323 0.4779 0.1445 0.076 Uiso 1 1 calc R . .
H93H H 1.2080 0.4755 0.1651 0.076 Uiso 1 1 calc R . .
C94D C 1.1386(10) 0.4998(6) 0.1953(4) 0.070(4) Uani 1 1 d . . .
H94G H 1.0918 0.4880 0.1970 0.084 Uiso 1 1 calc R . .
H94H H 1.1409 0.5473 0.1921 0.084 Uiso 1 1 calc R . .
C95D C 1.1894(10) 0.4781(6) 0.2280(5) 0.079(6) Uani 1 1 d . . .
H95G H 1.2359 0.4901 0.2257 0.095 Uiso 1 1 calc R . .
H95H H 1.1786 0.5015 0.2477 0.095 Uiso 1 1 calc R . .
C96D C 1.1862(8) 0.4035(6) 0.2341(4) 0.069(4) Uani 1 1 d . . .
H96G H 1.2207 0.3908 0.2538 0.083 Uiso 1 1 calc R . .
H96H H 1.1412 0.3914 0.2387 0.083 Uiso 1 1 calc R . .
Cl1 Cl 0.08454(13) 0.10192(11) 0.07448(7) 0.0393(6) Uani 1 1 d . . .
O11 O 0.1032(8) 0.0603(5) 0.1017(3) 0.092(4) Uani 1 1 d . . .
O12 O 0.0485(6) 0.1570(4) 0.0837(3) 0.080(4) Uani 1 1 d . . .
O13 O 0.1429(4) 0.1254(4) 0.0612(3) 0.057(2) Uani 1 1 d . . .
O14 O 0.0410(4) 0.0675(4) 0.0476(2) 0.056(2) Uani 1 1 d . . .
Cl2 Cl 0.87473(15) 0.98285(14) 0.95086(8) 0.0498(7) Uani 1 1 d . . .
O21 O 0.8556(8) 1.0407(7) 0.9345(5) 0.133(7) Uani 1 1 d . . .
O22 O 0.9283(7) 0.9953(11) 0.9773(4) 0.126(6) Uani 1 1 d . . .
O23 O 0.8205(8) 0.9550(7) 0.9641(4) 0.121(6) Uani 1 1 d . . .
O24 O 0.8979(6) 0.9401(5) 0.9282(3) 0.085(4) Uani 1 1 d . . .
Cl3 Cl 0.50745(14) 0.91183(14) 0.01887(8) 0.0465(6) Uani 1 1 d . . .
O31 O 0.4956(10) 0.9368(7) -0.0148(4) 0.123(6) Uani 1 1 d . . .
O32 O 0.5763(5) 0.9200(5) 0.0334(4) 0.098(4) Uani 1 1 d . . .
O33 O 0.4884(5) 0.8425(4) 0.0209(3) 0.067(3) Uani 1 1 d . . .
O34 O 0.4652(6) 0.9479(5) 0.0373(3) 0.081(4) Uani 1 1 d . . .
Cl4 Cl 0.04561(15) 0.65282(14) 0.10568(8) 0.0504(7) Uani 1 1 d . . .
O41 O 0.0035(6) 0.7009(5) 0.1184(4) 0.099(5) Uani 1 1 d . . .
O42 O 0.0054(5) 0.6197(5) 0.0777(2) 0.061(2) Uani 1 1 d . . .
O43 O 0.0729(5) 0.6089(5) 0.1322(2) 0.069(3) Uani 1 1 d . . .
O44 O 0.1008(5) 0.6865(4) 0.0944(3) 0.069(3) Uani 1 1 d . . .
Cl5 Cl 0.29548(19) 0.15462(16) 0.17063(9) 0.0639(9) Uani 1 1 d . . .
O51 O 0.2248(5) 0.1489(6) 0.1540(3) 0.081(3) Uani 1 1 d . . .
O52 O 0.3103(9) 0.1091(6) 0.1973(3) 0.105(5) Uani 1 1 d . . .
O53 O 0.3333(7) 0.1436(6) 0.1440(3) 0.091(4) Uani 1 1 d . . .
O54 O 0.3077(7) 0.2201(5) 0.1850(4) 0.095(4) Uani 1 1 d . . .
Cl6 Cl -0.00118(19) 0.9220(2) 0.52543(10) 0.0699(10) Uani 1 1 d . . .
O61 O 0.0293(13) 0.9282(13) 0.4982(7) 0.175(8) Uiso 1 1 d . . .
O62 O -0.0215(5) 0.8551(5) 0.5273(3) 0.075(3) Uani 1 1 d . . .
O63 O 0.0445(7) 0.9420(5) 0.5530(3) 0.085(4) Uani 1 1 d . . .
O64 O -0.0601(13) 0.9584(13) 0.5260(6) 0.171(8) Uiso 1 1 d . . .
Cl7 Cl 0.42711(19) 0.5831(2) 0.41365(11) 0.0718(10) Uani 1 1 d . . .
O71 O 0.3963(9) 0.5385(7) 0.3872(4) 0.127(6) Uani 1 1 d . . .
O72 O 0.3827(6) 0.6093(6) 0.4324(2) 0.083(3) Uani 1 1 d . . .
O73 O 0.4765(7) 0.5529(7) 0.4371(4) 0.105(5) Uani 1 1 d . . .
O74 O 0.4540(9) 0.6372(5) 0.3978(4) 0.117(6) Uani 1 1 d . . .
Cl8 Cl 0.6364(2) 0.02805(17) 0.13370(10) 0.0686(10) Uani 1 1 d . . .
O81 O 0.5730(7) 0.0162(7) 0.1444(5) 0.119(6) Uani 1 1 d . . .
O82 O 0.6769(7) 0.0604(6) 0.1600(3) 0.086(3) Uani 1 1 d . . .
O83 O 0.6259(7) 0.0664(6) 0.1032(3) 0.093(4) Uani 1 1 d . . .
O84 O 0.6663(7) -0.0319(5) 0.1257(4) 0.093(4) Uani 1 1 d . . .
Cl9 Cl 0.3636(2) 0.94613(19) 0.47129(11) 0.0770(12) Uani 1 1 d . . .
O91 O 0.3674(14) 0.8862(12) 0.4876(7) 0.224(15) Uani 1 1 d . . .
O92 O 0.3835(6) 0.9443(6) 0.4394(3) 0.082(3) Uani 1 1 d U . .
O93 O 0.4127(7) 0.9837(5) 0.4926(3) 0.086(3) Uani 1 1 d . . .
O94 O 0.2991(6) 0.9744(7) 0.4680(3) 0.089(4) Uani 1 1 d . . .
Cl10 Cl 0.5938(2) 0.61093(19) 0.59711(10) 0.0810(12) Uani 1 1 d D . .
O101 O 0.6046(8) 0.5837(13) 0.6275(3) 0.25(2) Uani 1 1 d D . .
O102 O 0.5305(6) 0.5990(7) 0.5771(3) 0.102(4) Uani 1 1 d D . .
O103 O 0.6435(9) 0.5884(12) 0.5778(5) 0.251(16) Uani 1 1 d D . .
O104 O 0.6016(12) 0.6797(8) 0.5982(7) 0.273(17) Uiso 1 1 d D . .
Cl11 Cl 0.9017(2) 0.5364(2) 0.35197(12) 0.0768(11) Uani 1 1 d . . .
O111 O 0.8641(8) 0.4790(6) 0.3597(4) 0.111(5) Uani 1 1 d . . .
O112 O 0.8586(8) 0.5930(6) 0.3502(4) 0.113(6) Uani 1 1 d . . .
O113 O 0.9202(9) 0.5261(8) 0.3197(4) 0.121(6) Uani 1 1 d . . .
O114 O 0.9586(8) 0.5419(12) 0.3730(7) 0.172(10) Uani 1 1 d . . .
Cl12 Cl 0.3987(3) 0.4899(2) 0.26770(13) 0.0915(13) Uani 1 1 d . . .
O121 O 0.3710(8) 0.4564(6) 0.2380(3) 0.098(4) Uani 1 1 d . . .
O122 O 0.4608(6) 0.5292(6) 0.2634(4) 0.090(4) Uani 1 1 d . . .
O123 O 0.3517(11) 0.5373(7) 0.2764(6) 0.153(9) Uani 1 1 d . . .
O124 O 0.4176(13) 0.4520(7) 0.2957(4) 0.158(9) Uani 1 1 d . . .
Cl13 Cl 0.0903(4) 0.8797(3) 0.2620(2) 0.159(4) Uani 1 1 d D . .
O131 O 0.0264(10) 0.8479(11) 0.2679(6) 0.201(5) Uiso 1 1 d D . .
O132 O 0.1378(11) 0.8927(11) 0.2940(5) 0.201(5) Uiso 1 1 d D . .
O133 O 0.0705(12) 0.9443(10) 0.2451(6) 0.201(5) Uiso 1 1 d D . .
O134 O 0.1224(11) 0.8389(10) 0.2395(5) 0.201(5) Uiso 1 1 d D . .
Cl14 Cl 0.9078(3) 0.0517(3) 0.39758(19) 0.116(2) Uani 1 1 d . . .
O141 O 0.8632(12) 0.0047(9) 0.4048(8) 0.205(14) Uani 1 1 d . . .
O142 O 0.9641(14) 0.0609(16) 0.4123(7) 0.255(19) Uani 1 1 d . . .
O143 O 0.9167(15) 0.0339(16) 0.3642(6) 0.199(11) Uani 1 1 d . . .
O144 O 0.8758(16) 0.1150(17) 0.3967(8) 0.215(11) Uiso 1 1 d . . .
Cl15 Cl 0.6934(4) 0.0524(4) 0.2852(3) 0.166(4) Uani 1 1 d D . .
O151 O 0.7227(15) 0.1130(13) 0.3035(8) 0.49(5) Uiso 1 1 d D . .
O152 O 0.7400(11) -0.0025(10) 0.2952(6) 0.186(9) Uiso 1 1 d D . .
O153 O 0.6260(9) 0.0386(11) 0.2938(6) 0.170(8) Uiso 1 1 d D . .
O154 O 0.6824(12) 0.0659(13) 0.2479(5) 0.206(11) Uiso 1 1 d D . .
Cl16 Cl 0.5937(10) 0.4963(10) 0.1226(5) 0.301(9) Uiso 1 1 d D . .
O161 O 0.648(2) 0.457(3) 0.1028(13) 0.442(19) Uiso 1 1 d D . .
O162 O 0.585(3) 0.572(2) 0.1089(14) 0.442(19) Uiso 1 1 d D . .
O163 O 0.624(3) 0.495(3) 0.1636(10) 0.442(19) Uiso 1 1 d D . .
O164 O 0.520(2) 0.457(3) 0.1144(14) 0.442(19) Uiso 1 1 d D . .
O1W O 0.8333(11) 0.9149(10) 0.1303(5) 0.169(10) Uani 1 1 d . . .
O2W O 0.7853(8) 0.4565(8) 0.1054(7) 0.167(10) Uani 1 1 d . . .
O3W O 0.0802(9) 0.8681(10) 0.3526(6) 0.148(7) Uani 1 1 d . . .
O4W O 0.6211(15) 0.9791(13) 0.2175(8) 0.211(14) Uani 1 1 d . . .
O5W O 0.0170(12) 0.7430(11) 0.3431(8) 0.224(16) Uani 1 1 d . . .
O6W O 0.0012(11) 0.7027(11) 0.2779(7) 0.172(9) Uani 1 1 d . . .
O7W O 0.5557(14) 0.292(2) 0.1436(7) 0.28(2) Uani 1 1 d . . .
O8W O 0.5168(13) 0.1141(15) 0.2957(6) 0.204(12) Uani 1 1 d . . .
O9W O 0.2634(5) 0.0386(4) 0.0946(3) 0.066(2) Uani 1 1 d . . .
O10W O 0.9875(6) 0.4596(5) 0.2683(2) 0.068(3) Uani 1 1 d . . .
O11W O 0.0568(8) 0.5719(6) 0.2575(4) 0.108(5) Uani 1 1 d . . .
O12W O 0.6154(6) 0.5174(5) 0.4430(3) 0.081(3) Uani 1 1 d . . .
O13W O 0.8860(6) 0.6290(7) 0.2708(4) 0.097(4) Uani 1 1 d . . .
O14W O 0.7472(10) 0.3786(10) 0.1667(5) 0.142(6) Uiso 1 1 d . . .
O15W O 0.2464(7) 0.5219(6) 0.4013(3) 0.094(4) Uani 1 1 d . . .
O16W O 0.9019(5) 0.0329(5) 0.0417(3) 0.066(3) Uani 1 1 d . . .
O17W O 0.6786(8) 0.9883(5) 0.9263(4) 0.101(4) Uani 1 1 d . . .
O18W O 0.5000(8) 0.9712(6) 0.2360(3) 0.102(4) Uani 1 1 d . . .
O19W O 0.7718(7) 0.9222(8) 0.3560(4) 0.114(5) Uani 1 1 d . . .
O20W O 0.8831(4) 0.6100(4) 0.1125(2) 0.053(2) Uani 1 1 d . . .
O21W O 0.0051(7) 0.6221(7) 0.1913(3) 0.100(4) Uani 1 1 d . . .
O22W O 0.7174(6) 0.9580(6) 0.4197(4) 0.095(4) Uani 1 1 d . . .
O23W O 0.9462(8) 0.9000(7) 0.3500(4) 0.105(5) Uani 1 1 d . . .
O24W O 0.6827(8) 0.3918(8) 0.3637(4) 0.112(5) Uani 1 1 d . . .
O25W O 0.4518(9) 0.0957(8) 0.2293(5) 0.125(5) Uani 1 1 d . . .
O26W O 0.8224(17) 0.5548(18) 0.2161(9) 0.226(13) Uiso 1 1 d . . .
O27W O 0.4407(14) 0.4441(15) 0.0688(8) 0.198(10) Uiso 1 1 d . . .
O28W O 0.5310(9) 0.1246(9) 0.1809(5) 0.132(5) Uiso 1 1 d . . .
O29W O 0.062(2) 0.675(2) 0.3859(10) 0.264(16) Uiso 1 1 d . . .
O30W O 0.1610(12) 0.9057(12) 0.4090(6) 0.164(8) Uiso 1 1 d . . .
O31W O 0.4827(12) 0.6879(12) 0.6426(6) 0.165(8) Uiso 1 1 d . . .
O32W O 0.0829(11) 0.9815(11) 0.4459(6) 0.152(7) Uiso 1 1 d . . .
O1M O 0.3098(5) 0.4092(4) 0.1315(3) 0.069(3) Uani 1 1 d . . .
C1M C 0.3740(11) 0.3867(10) 0.1540(6) 0.099(6) Uani 1 1 d . . .
O2M O 0.4527(11) 0.1996(11) 0.1297(6) 0.153(7) Uiso 1 1 d . . .
C2M C 0.4488(15) 0.1680(14) 0.0972(8) 0.131(8) Uiso 1 1 d . . .
O3M O 0.2672(8) 0.9627(7) 0.3858(4) 0.103(4) Uani 1 1 d . . .
C3M C 0.1932(17) 0.9102(17) 0.3640(9) 0.152(11) Uiso 1 1 d . . .
O4M O 0.1190(7) 0.0362(5) 0.2141(3) 0.085(3) Uani 1 1 d . . .
C4M C 0.1425(14) 0.0029(13) 0.1842(7) 0.121(8) Uiso 1 1 d . . .
O5M O 0.6040(7) 0.1039(6) 0.3955(3) 0.085(3) Uani 1 1 d . . .
C5M C 0.6501(15) 0.0917(16) 0.3736(5) 0.137(11) Uani 1 1 d . . .
O6M O 0.5883(16) 0.2988(17) 0.3478(8) 0.214(11) Uiso 1 1 d . . .
C6M C 0.545(2) 0.342(2) 0.3208(12) 0.203(17) Uiso 1 1 d . . .
O7M O 0.7072(9) 0.6049(9) 0.1378(5) 0.128(5) Uiso 1 1 d . . .
C7M C 0.7862(13) 0.5899(13) 0.1517(7) 0.116(7) Uiso 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C1A N1A C92A 124.6(11) . . ?
C1A N1A H1A 117.7 . . ?
C92A N1A H1A 117.7 . . ?
C4A N2A C2A 111.6(9) . . ?
C4A N2A H2A1 109.3 . . ?
C2A N2A H2A1 109.3 . . ?
C4A N2A H2A2 109.3 . . ?
C2A N2A H2A2 109.3 . . ?
H2A1 N2A H2A2 108.0 . . ?
C6A N3A C5A 116.5(12) . . ?
C6A N3A H3A1 108.2 . . ?
C5A N3A H3A1 108.2 . . ?
C6A N3A H3A2 108.2 . . ?
C5A N3A H3A2 108.2 . . ?
H3A1 N3A H3A2 107.3 . . ?
C8A N4A C51A 128.0(11) . . ?
C8A N4A H4A 116.0 . . ?
C51A N4A H4A 116.0 . . ?
C9A N5A C52A 122.9(12) . . ?
C9A N5A H5A 118.5 . . ?
C52A N5A H5A 118.5 . . ?
C10A N6A C12A 112.3(9) . . ?
C10A N6A H6A1 109.1 . . ?
C12A N6A H6A1 109.1 . . ?
C10A N6A H6A2 109.1 . . ?
C12A N6A H6A2 109.1 . . ?
H6A1 N6A H6A2 107.9 . . ?
C14A N7A C13A 112.6(10) . . ?
C14A N7A H7A1 109.1 . . ?
C13A N7A H7A1 109.1 . . ?
C14A N7A H7A2 109.1 . . ?
C13A N7A H7A2 109.1 . . ?
H7A1 N7A H7A2 107.8 . . ?
C16A N8A C91A 123.6(10) . . ?
C16A N8A H8A 118.2 . . ?
C91A N8A H8A 118.2 . . ?
O1A C1A N1A 123.6(10) . . ?
O1A C1A C2A 119.6(9) . . ?
N1A C1A C2A 116.8(11) . . ?
C1A C2A N2A 106.7(9) . . ?
C1A C2A C3A 108.2(9) . . ?
N2A C2A C3A 108.6(9) . . ?
C1A C2A H2A 111.1 . . ?
N2A C2A H2A 111.1 . . ?
C3A C2A H2A 111.1 . . ?
C21A C3A C2A 112.8(9) . . ?
C21A C3A H3A3 109.0 . . ?
C2A C3A H3A3 109.0 . . ?
C21A C3A H3A4 109.0 . . ?
C2A C3A H3A4 109.0 . . ?
H3A3 C3A H3A4 107.8 . . ?
C31A C4A N2A 110.8(9) . . ?
C31A C4A H4A1 109.5 . . ?
N2A C4A H4A1 109.5 . . ?
C31A C4A H4A2 109.5 . . ?
N2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 108.1 . . ?
N3A C5A C34A 108.3(12) . . ?
N3A C5A H5A1 110.0 . . ?
C34A C5A H5A1 110.0 . . ?
N3A C5A H5A2 110.0 . . ?
C34A C5A H5A2 110.0 . . ?
H5A1 C5A H5A2 108.4 . . ?
N3A C6A C7A 108.2(12) . . ?
N3A C6A C8A 107.0(11) . . ?
C7A C6A C8A 111.6(14) . . ?
N3A C6A H6A 110.0 . . ?
C7A C6A H6A 110.0 . . ?
C8A C6A H6A 110.0 . . ?
C6A C7A C41A 117.9(13) . . ?
C6A C7A H7A3 107.8 . . ?
C41A C7A H7A3 107.8 . . ?
C6A C7A H7A4 107.8 . . ?
C41A C7A H7A4 107.8 . . ?
H7A3 C7A H7A4 107.2 . . ?
O2A C8A N4A 123.5(12) . . ?
O2A C8A C6A 118.7(12) . . ?
N4A C8A C6A 117.8(11) . . ?
O3A C9A N5A 122.0(13) . . ?
O3A C9A C10A 119.3(10) . . ?
N5A C9A C10A 118.2(12) . . ?
C9A C10A N6A 108.4(10) . . ?
C9A C10A C11A 108.8(12) . . ?
N6A C10A C11A 109.1(9) . . ?
C9A C10A H10A 110.2 . . ?
N6A C10A H10A 110.2 . . ?
C11A C10A H10A 110.2 . . ?
C61A C11A C10A 110.7(10) . . ?
C61A C11A H11A 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C61A C11A H11B 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 108.1 . . ?
C71A C12A N6A 113.1(10) . . ?
C71A C12A H12A 109.0 . . ?
N6A C12A H12A 109.0 . . ?
C71A C12A H12B 109.0 . . ?
N6A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
N7A C13A C74A 111.3(10) . . ?
N7A C13A H13A 109.4 . . ?
C74A C13A H13A 109.4 . . ?
N7A C13A H13B 109.4 . . ?
C74A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
N7A C14A C15A 114.9(11) . . ?
N7A C14A C16A 106.7(10) . . ?
C15A C14A C16A 112.8(11) . . ?
N7A C14A H14A 107.4 . . ?
C15A C14A H14A 107.4 . . ?
C16A C14A H14A 107.4 . . ?
C81A C15A C14A 114.7(11) . . ?
C81A C15A H15A 108.6 . . ?
C14A C15A H15A 108.6 . . ?
C81A C15A H15B 108.6 . . ?
C14A C15A H15B 108.6 . . ?
H15A C15A H15B 107.6 . . ?
O4A C16A N8A 125.6(12) . . ?
O4A C16A C14A 118.6(11) . . ?
N8A C16A C14A 115.7(10) . . ?
C26A C21A C22A 118.3(13) . . ?
C26A C21A C3A 120.0(12) . . ?
C22A C21A C3A 121.6(12) . . ?
C21A C22A C23A 120.2(14) . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A H22A 119.9 . . ?
C24A C23A C22A 122.0(15) . . ?
C24A C23A H23A 119.0 . . ?
C22A C23A H23A 119.0 . . ?
C23A C24A C25A 118.3(13) . . ?
C23A C24A H24A 120.9 . . ?
C25A C24A H24A 120.9 . . ?
C26A C25A C24A 118.9(13) . . ?
C26A C25A H25A 120.5 . . ?
C24A C25A H25A 120.5 . . ?
C21A C26A C25A 122.2(15) . . ?
C21A C26A H26A 118.9 . . ?
C25A C26A H26A 118.9 . . ?
C32A C31A C36A 118.1(14) . . ?
C32A C31A C4A 123.6(12) . . ?
C36A C31A C4A 118.2(13) . . ?
C31A C32A C33A 125.5(13) . . ?
C31A C32A H32A 117.2 . . ?
C33A C32A H32A 117.2 . . ?
C32A C33A C34A 114.5(15) . . ?
C32A C33A H33A 122.7 . . ?
C34A C33A H33A 122.7 . . ?
C35A C34A C33A 119.6(15) . . ?
C35A C34A C5A 125.1(13) . . ?
C33A C34A C5A 115.1(15) . . ?
C34A C35A C36A 124.4(13) . . ?
C34A C35A H35A 117.8 . . ?
C36A C35A H35A 117.8 . . ?
C35A C36A C31A 117.8(14) . . ?
C35A C36A H36A 121.1 . . ?
C31A C36A H36A 121.1 . . ?
C42A C41A C46A 119.7(9) . . ?
C42A C41A C7A 119.2(11) . . ?
C46A C41A C7A 121.1(11) . . ?
C43A C42A C41A 120.0(9) . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C44A 120.5(9) . . ?
C42A C43A H43A 119.7 . . ?
C44A C43A H43A 119.7 . . ?
C43A C44A C45A 119.5(9) . . ?
C43A C44A H44A 120.3 . . ?
C45A C44A H44A 120.3 . . ?
C46A C45A C44A 120.1(9) . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C46A C41A 120.2(9) . . ?
C45A C46A H46A 119.9 . . ?
C41A C46A H46A 119.9 . . ?
N4A C51A C56A 113.5(14) . . ?
N4A C51A C52A 111.7(11) . . ?
C56A C51A C52A 107.5(13) . . ?
N4A C51A H51A 108.0 . . ?
C56A C51A H51A 108.0 . . ?
C52A C51A H51A 108.0 . . ?
C53A C52A N5A 109.8(15) . . ?
C53A C52A C51A 116.8(14) . . ?
N5A C52A C51A 111.6(12) . . ?
C53A C52A H52A 105.9 . . ?
N5A C52A H52A 105.9 . . ?
C51A C52A H52A 105.9 . . ?
C52A C53A C54A 108.2(16) . . ?
C52A C53A H53A 110.1 . . ?
C54A C53A H53A 110.1 . . ?
C52A C53A H53B 110.1 . . ?
C54A C53A H53B 110.1 . . ?
H53A C53A H53B 108.4 . . ?
C55A C54A C53A 109.6(17) . . ?
C55A C54A H54A 109.7 . . ?
C53A C54A H54A 109.7 . . ?
C55A C54A H54B 109.7 . . ?
C53A C54A H54B 109.7 . . ?
H54A C54A H54B 108.2 . . ?
C54A C55A C56A 111.0(17) . . ?
C54A C55A H55A 109.4 . . ?
C56A C55A H55A 109.4 . . ?
C54A C55A H55B 109.4 . . ?
C56A C55A H55B 109.4 . . ?
H55A C55A H55B 108.0 . . ?
C51A C56A C55A 111.8(17) . . ?
C51A C56A H56A 109.3 . . ?
C55A C56A H56A 109.3 . . ?
C51A C56A H56B 109.3 . . ?
C55A C56A H56B 109.3 . . ?
H56A C56A H56B 107.9 . . ?
C66A C61A C62A 119.0(12) . . ?
C66A C61A C11A 119.1(13) . . ?
C62A C61A C11A 121.9(12) . . ?
C63A C62A C61A 118.1(15) . . ?
C63A C62A H62A 121.0 . . ?
C61A C62A H62A 121.0 . . ?
C62A C63A C64A 124.6(16) . . ?
C62A C63A H63A 117.7 . . ?
C64A C63A H63A 117.7 . . ?
C63A C64A C65A 117.8(14) . . ?
C63A C64A H64A 121.1 . . ?
C65A C64A H64A 121.1 . . ?
C66A C65A C64A 116.9(13) . . ?
C66A C65A H65A 121.5 . . ?
C64A C65A H65A 121.5 . . ?
C65A C66A C61A 122.9(13) . . ?
C65A C66A H66A 118.5 . . ?
C61A C66A H66A 118.5 . . ?
C76A C71A C72A 115.2(11) . . ?
C76A C71A C12A 125.4(12) . . ?
C72A C71A C12A 119.2(11) . . ?
C73A C72A C71A 122.6(12) . . ?
C73A C72A H72A 118.7 . . ?
C71A C72A H72A 118.7 . . ?
C72A C73A C74A 119.8(12) . . ?
C72A C73A H73A 120.1 . . ?
C74A C73A H73A 120.1 . . ?
C75A C74A C73A 116.0(11) . . ?
C75A C74A C13A 125.4(13) . . ?
C73A C74A C13A 118.7(12) . . ?
C76A C75A C74A 123.4(14) . . ?
C76A C75A H75A 118.3 . . ?
C74A C75A H75A 118.3 . . ?
C75A C76A C71A 123.0(13) . . ?
C75A C76A H76A 118.5 . . ?
C71A C76A H76A 118.5 . . ?
C82A C81A C15A 124.8(16) . . ?
C82A C81A C86A 114.7(16) . . ?
C15A C81A C86A 120.5(14) . . ?
C81A C82A C83A 124(2) . . ?
C81A C82A H82A 118.1 . . ?
C83A C82A H82A 118.1 . . ?
C82A C83A C84A 119.6(18) . . ?
C82A C83A H83A 120.2 . . ?
C84A C83A H83A 120.2 . . ?
C85A C84A C83A 118(2) . . ?
C85A C84A H84A 121.0 . . ?
C83A C84A H84A 121.0 . . ?
C84A C85A C86A 123(2) . . ?
C84A C85A H85A 118.6 . . ?
C86A C85A H85A 118.6 . . ?
C85A C86A C81A 120(2) . . ?
C85A C86A H86A 120.0 . . ?
C81A C86A H86A 120.0 . . ?
C92A C91A N8A 112.4(12) . . ?
C92A C91A C96A 109.0(11) . . ?
N8A C91A C96A 107.0(12) . . ?
C92A C91A H91A 109.5 . . ?
N8A C91A H91A 109.5 . . ?
C96A C91A H91A 109.5 . . ?
C91A C92A C93A 117.4(12) . . ?
C91A C92A N1A 112.8(9) . . ?
C93A C92A N1A 107.6(11) . . ?
C91A C92A H92A 106.1 . . ?
C93A C92A H92A 106.1 . . ?
N1A C92A H92A 106.1 . . ?
C92A C93A C94A 109.5(11) . . ?
C92A C93A H93A 109.8 . . ?
C94A C93A H93A 109.8 . . ?
C92A C93A H93B 109.8 . . ?
C94A C93A H93B 109.8 . . ?
H93A C93A H93B 108.2 . . ?
C95A C94A C93A 107.5(10) . . ?
C95A C94A H94A 110.2 . . ?
C93A C94A H94A 110.2 . . ?
C95A C94A H94B 110.2 . . ?
C93A C94A H94B 110.2 . . ?
H94A C94A H94B 108.5 . . ?
C94A C95A C96A 110.9(15) . . ?
C94A C95A H95A 109.5 . . ?
C96A C95A H95A 109.5 . . ?
C94A C95A H95B 109.5 . . ?
C96A C95A H95B 109.5 . . ?
H95A C95A H95B 108.0 . . ?
C95A C96A C91A 109.0(13) . . ?
C95A C96A H96A 109.9 . . ?
C91A C96A H96A 109.9 . . ?
C95A C96A H96B 109.9 . . ?
C91A C96A H96B 109.9 . . ?
H96A C96A H96B 108.3 . . ?
C1B N1B C92B 127.0(8) . . ?
C1B N1B H1B 116.5 . . ?
C92B N1B H1B 116.5 . . ?
C2B N2B C4B 112.5(7) . . ?
C2B N2B H2B1 109.1 . . ?
C4B N2B H2B1 109.1 . . ?
C2B N2B H2B2 109.1 . . ?
C4B N2B H2B2 109.1 . . ?
H2B1 N2B H2B2 107.8 . . ?
C6B N3B C5B 113.6(9) . . ?
C6B N3B H3B1 108.8 . . ?
C5B N3B H3B1 108.8 . . ?
C6B N3B H3B2 108.8 . . ?
C5B N3B H3B2 108.8 . . ?
H3B1 N3B H3B2 107.7 . . ?
C8B N4B C51B 122.6(11) . . ?
C8B N4B H4B 118.7 . . ?
C51B N4B H4B 118.7 . . ?
C9B N5B C52B 129.1(13) . . ?
C9B N5B H5B 115.5 . . ?
C52B N5B H5B 115.5 . . ?
C12B N6B C10B 114.8(13) . . ?
C12B N6B H6B1 108.6 . . ?
C10B N6B H6B1 108.6 . . ?
C12B N6B H6B2 108.6 . . ?
C10B N6B H6B2 108.6 . . ?
H6B1 N6B H6B2 107.5 . . ?
C14B N7B C13B 112.0(7) . . ?
C14B N7B H7B1 109.2 . . ?
C13B N7B H7B1 109.2 . . ?
C14B N7B H7B2 109.2 . . ?
C13B N7B H7B2 109.2 . . ?
H7B1 N7B H7B2 107.9 . . ?
C16B N8B C91B 123.6(8) . . ?
C16B N8B H8B 118.2 . . ?
C91B N8B H8B 118.2 . . ?
O1B C1B N1B 122.3(9) . . ?
O1B C1B C2B 121.4(9) . . ?
N1B C1B C2B 116.3(8) . . ?
N2B C2B C3B 111.8(8) . . ?
N2B C2B C1B 107.0(8) . . ?
C3B C2B C1B 113.7(9) . . ?
N2B C2B H2B 108.0 . . ?
C3B C2B H2B 108.0 . . ?
C1B C2B H2B 108.0 . . ?
C21B C3B C2B 115.7(9) . . ?
C21B C3B H3B3 108.4 . . ?
C2B C3B H3B3 108.4 . . ?
C21B C3B H3B4 108.4 . . ?
C2B C3B H3B4 108.4 . . ?
H3B3 C3B H3B4 107.4 . . ?
C31B C4B N2B 113.1(8) . . ?
C31B C4B H4B1 109.0 . . ?
N2B C4B H4B1 109.0 . . ?
C31B C4B H4B2 109.0 . . ?
N2B C4B H4B2 109.0 . . ?
H4B1 C4B H4B2 107.8 . . ?
C34B C5B N3B 112.5(10) . . ?
C34B C5B H5B1 109.1 . . ?
N3B C5B H5B1 109.1 . . ?
C34B C5B H5B2 109.1 . . ?
N3B C5B H5B2 109.1 . . ?
H5B1 C5B H5B2 107.8 . . ?
C7B C6B N3B 108.9(10) . . ?
C7B C6B C8B 114.0(13) . . ?
N3B C6B C8B 104.4(9) . . ?
C7B C6B H6B 109.8 . . ?
N3B C6B H6B 109.8 . . ?
C8B C6B H6B 109.8 . . ?
C6B C7B C41B 110.8(10) . . ?
C6B C7B H7B3 109.5 . . ?
C41B C7B H7B3 109.5 . . ?
C6B C7B H7B4 109.5 . . ?
C41B C7B H7B4 109.5 . . ?
H7B3 C7B H7B4 108.1 . . ?
O2B C8B N4B 124.3(12) . . ?
O2B C8B C6B 119.5(10) . . ?
N4B C8B C6B 115.6(10) . . ?
N5B C9B O3B 128.9(17) . . ?
N5B C9B C10B 118.5(13) . . ?
O3B C9B C10B 112.6(14) . . ?
N6B C10B C11B 110.1(13) . . ?
N6B C10B C9B 110.9(11) . . ?
C11B C10B C9B 106.4(12) . . ?
N6B C10B H10B 109.8 . . ?
C11B C10B H10B 109.8 . . ?
C9B C10B H10B 109.8 . . ?
C10B C11B C61B 114.5(15) . . ?
C10B C11B H11C 108.6 . . ?
C61B C11B H11C 108.6 . . ?
C10B C11B H11D 108.6 . . ?
C61B C11B H11D 108.6 . . ?
H11C C11B H11D 107.6 . . ?
N6B C12B C71B 116.7(12) . . ?
N6B C12B H12C 108.1 . . ?
C71B C12B H12C 108.1 . . ?
N6B C12B H12D 108.1 . . ?
C71B C12B H12D 108.1 . . ?
H12C C12B H12D 107.3 . . ?
N7B C13B C74B 112.0(9) . . ?
N7B C13B H13C 109.2 . . ?
C74B C13B H13C 109.2 . . ?
N7B C13B H13D 109.2 . . ?
C74B C13B H13D 109.2 . . ?
H13C C13B H13D 107.9 . . ?
N7B C14B C15B 109.2(7) . . ?
N7B C14B C16B 107.0(7) . . ?
C15B C14B C16B 110.9(8) . . ?
N7B C14B H14B 109.9 . . ?
C15B C14B H14B 109.9 . . ?
C16B C14B H14B 109.9 . . ?
C81B C15B C14B 113.0(8) . . ?
C81B C15B H15C 109.0 . . ?
C14B C15B H15C 109.0 . . ?
C81B C15B H15D 109.0 . . ?
C14B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
O4B C16B N8B 124.2(8) . . ?
O4B C16B C14B 118.9(8) . . ?
N8B C16B C14B 116.9(8) . . ?
C22B C21B C26B 116.8(11) . . ?
C22B C21B C3B 122.2(11) . . ?
C26B C21B C3B 121.0(10) . . ?
C23B C22B C21B 119.5(13) . . ?
C23B C22B H22B 120.2 . . ?
C21B C22B H22B 120.2 . . ?
C24B C23B C22B 122.8(14) . . ?
C24B C23B H23B 118.6 . . ?
C22B C23B H23B 118.6 . . ?
C23B C24B C25B 118.7(13) . . ?
C23B C24B H24B 120.6 . . ?
C25B C24B H24B 120.6 . . ?
C26B C25B C24B 121.3(13) . . ?
C26B C25B H25B 119.3 . . ?
C24B C25B H25B 119.3 . . ?
C25B C26B C21B 120.8(12) . . ?
C25B C26B H26B 119.6 . . ?
C21B C26B H26B 119.6 . . ?
C36B C31B C32B 117.5(10) . . ?
C36B C31B C4B 120.4(11) . . ?
C32B C31B C4B 121.9(10) . . ?
C33B C32B C31B 122.0(11) . . ?
C33B C32B H32B 119.0 . . ?
C31B C32B H32B 119.0 . . ?
C34B C33B C32B 118.9(11) . . ?
C34B C33B H33B 120.6 . . ?
C32B C33B H33B 120.6 . . ?
C33B C34B C35B 119.4(11) . . ?
C33B C34B C5B 119.6(11) . . ?
C35B C34B C5B 121.0(11) . . ?
C36B C35B C34B 122.4(11) . . ?
C36B C35B H35B 118.8 . . ?
C34B C35B H35B 118.8 . . ?
C35B C36B C31B 119.7(11) . . ?
C35B C36B H36B 120.1 . . ?
C31B C36B H36B 120.1 . . ?
C46B C41B C42B 117.2(12) . . ?
C46B C41B C7B 120.8(12) . . ?
C42B C41B C7B 121.7(12) . . ?
C43B C42B C41B 121.5(14) . . ?
C43B C42B H42B 119.2 . . ?
C41B C42B H42B 119.2 . . ?
C44B C43B C42B 120.1(16) . . ?
C44B C43B H43B 119.9 . . ?
C42B C43B H43B 119.9 . . ?
C43B C44B C45B 123.4(13) . . ?
C43B C44B H44B 118.3 . . ?
C45B C44B H44B 118.3 . . ?
C44B C45B C46B 116.0(15) . . ?
C44B C45B H45B 122.0 . . ?
C46B C45B H45B 122.0 . . ?
C41B C46B C45B 121.2(14) . . ?
C41B C46B H46B 119.4 . . ?
C45B C46B H46B 119.4 . . ?
N4B C51B C52B 109.9(12) . . ?
N4B C51B C56B 115.3(13) . . ?
C52B C51B C56B 112.9(12) . . ?
N4B C51B H51B 106.0 . . ?
C52B C51B H51B 106.0 . . ?
C56B C51B H51B 106.0 . . ?
C51B C52B N5B 109.6(11) . . ?
C51B C52B C53B 113.8(13) . . ?
N5B C52B C53B 109.6(13) . . ?
C51B C52B H52B 107.9 . . ?
N5B C52B H52B 107.9 . . ?
C53B C52B H52B 107.9 . . ?
C52B C53B C54B 112.3(14) . . ?
C52B C53B H53C 109.2 . . ?
C54B C53B H53C 109.2 . . ?
C52B C53B H53D 109.2 . . ?
C54B C53B H53D 109.2 . . ?
H53C C53B H53D 107.9 . . ?
C55B C54B C53B 107.3(14) . . ?
C55B C54B H54C 110.3 . . ?
C53B C54B H54C 110.3 . . ?
C55B C54B H54D 110.3 . . ?
C53B C54B H54D 110.3 . . ?
H54C C54B H54D 108.5 . . ?
C54B C55B C56B 114.4(14) . . ?
C54B C55B H55C 108.7 . . ?
C56B C55B H55C 108.7 . . ?
C54B C55B H55D 108.7 . . ?
C56B C55B H55D 108.7 . . ?
H55C C55B H55D 107.6 . . ?
C51B C56B C55B 107.8(15) . . ?
C51B C56B H56C 110.2 . . ?
C55B C56B H56C 110.2 . . ?
C51B C56B H56D 110.2 . . ?
C55B C56B H56D 110.2 . . ?
H56C C56B H56D 108.5 . . ?
C62B C61B C66B 119.6(9) . . ?
C62B C61B C11B 122.3(14) . . ?
C66B C61B C11B 118.0(14) . . ?
C61B C62B C63B 119.4(9) . . ?
C61B C62B H62B 120.3 . . ?
C63B C62B H62B 120.3 . . ?
C64B C63B C62B 121.0(9) . . ?
C64B C63B H63B 119.5 . . ?
C62B C63B H63B 119.5 . . ?
C63B C64B C65B 119.3(9) . . ?
C63B C64B H64B 120.3 . . ?
C65B C64B H64B 120.3 . . ?
C64B C65B C66B 119.7(9) . . ?
C64B C65B H65B 120.1 . . ?
C66B C65B H65B 120.1 . . ?
C61B C66B C65B 120.6(9) . . ?
C61B C66B H66B 119.7 . . ?
C65B C66B H66B 119.7 . . ?
C72B C71B C76B 124.4(16) . . ?
C72B C71B C12B 113.7(17) . . ?
C76B C71B C12B 120.9(18) . . ?
C71B C72B C73B 119.2(17) . . ?
C71B C72B H72B 120.4 . . ?
C73B C72B H72B 120.4 . . ?
C74B C73B C72B 119.3(18) . . ?
C74B C73B H73B 120.3 . . ?
C72B C73B H73B 120.3 . . ?
C75B C74B C73B 119.5(15) . . ?
C75B C74B C13B 118.4(12) . . ?
C73B C74B C13B 122.1(13) . . ?
C74B C75B C76B 121.8(15) . . ?
C74B C75B H75B 119.1 . . ?
C76B C75B H75B 119.1 . . ?
C71B C76B C75B 115.0(17) . . ?
C71B C76B H76B 122.5 . . ?
C75B C76B H76B 122.5 . . ?
C86B C81B C82B 118.6(11) . . ?
C86B C81B C15B 122.0(10) . . ?
C82B C81B C15B 119.5(10) . . ?
C83B C82B C81B 119.7(11) . . ?
C83B C82B H82B 120.1 . . ?
C81B C82B H82B 120.1 . . ?
C84B C83B C82B 118.7(11) . . ?
C84B C83B H83B 120.6 . . ?
C82B C83B H83B 120.6 . . ?
C83B C84B C85B 121.7(12) . . ?
C83B C84B H84B 119.1 . . ?
C85B C84B H84B 119.1 . . ?
C86B C85B C84B 118.7(12) . . ?
C86B C85B H85B 120.7 . . ?
C84B C85B H85B 120.7 . . ?
C85B C86B C81B 122.6(12) . . ?
C85B C86B H86B 118.7 . . ?
C81B C86B H86B 118.7 . . ?
N8B C91B C96B 108.5(8) . . ?
N8B C91B C92B 113.2(8) . . ?
C96B C91B C92B 112.1(9) . . ?
N8B C91B H91B 107.6 . . ?
C96B C91B H91B 107.6 . . ?
C92B C91B H91B 107.6 . . ?
N1B C92B C93B 107.7(9) . . ?
N1B C92B C91B 109.0(8) . . ?
C93B C92B C91B 110.6(8) . . ?
N1B C92B H92B 109.8 . . ?
C93B C92B H92B 109.8 . . ?
C91B C92B H92B 109.8 . . ?
C92B C93B C94B 111.1(9) . . ?
C92B C93B H93C 109.4 . . ?
C94B C93B H93C 109.4 . . ?
C92B C93B H93D 109.4 . . ?
C94B C93B H93D 109.4 . . ?
H93C C93B H93D 108.0 . . ?
C95B C94B C93B 110.1(10) . . ?
C95B C94B H94C 109.6 . . ?
C93B C94B H94C 109.6 . . ?
C95B C94B H94D 109.6 . . ?
C93B C94B H94D 109.6 . . ?
H94C C94B H94D 108.1 . . ?
C96B C95B C94B 110.4(10) . . ?
C96B C95B H95C 109.6 . . ?
C94B C95B H95C 109.6 . . ?
C96B C95B H95D 109.6 . . ?
C94B C95B H95D 109.6 . . ?
H95C C95B H95D 108.1 . . ?
C95B C96B C91B 111.0(9) . . ?
C95B C96B H96C 109.4 . . ?
C91B C96B H96C 109.4 . . ?
C95B C96B H96D 109.4 . . ?
C91B C96B H96D 109.4 . . ?
H96C C96B H96D 108.0 . . ?
C1C N1C C92C 124.1(9) . . ?
C1C N1C H1C 117.9 . . ?
C92C N1C H1C 117.9 . . ?
C2C N2C C4C 112.2(9) . . ?
C2C N2C H2C1 109.2 . . ?
C4C N2C H2C1 109.2 . . ?
C2C N2C H2C2 109.2 . . ?
C4C N2C H2C2 109.2 . . ?
H2C1 N2C H2C2 107.9 . . ?
C6C N3C C5C 116.1(10) . . ?
C6C N3C H3C1 108.3 . . ?
C5C N3C H3C1 108.3 . . ?
C6C N3C H3C2 108.3 . . ?
C5C N3C H3C2 108.3 . . ?
H3C1 N3C H3C2 107.4 . . ?
C8C N4C C51C 126.9(11) . . ?
C8C N4C H4C 116.6 . . ?
C51C N4C H4C 116.6 . . ?
C9C N5C C52C 119.5(11) . . ?
C9C N5C H5C 120.2 . . ?
C52C N5C H5C 120.2 . . ?
C12C N6C C10C 114.9(10) . . ?
C12C N6C H6C1 108.6 . . ?
C10C N6C H6C1 108.6 . . ?
C12C N6C H6C2 108.6 . . ?
C10C N6C H6C2 108.6 . . ?
H6C1 N6C H6C2 107.5 . . ?
C13C N7C C14C 116.2(12) . . ?
C13C N7C H7C1 108.2 . . ?
C14C N7C H7C1 108.2 . . ?
C13C N7C H7C2 108.2 . . ?
C14C N7C H7C2 108.2 . . ?
H7C1 N7C H7C2 107.4 . . ?
C16C N8C C91C 125.0(10) . . ?
C16C N8C H8C 117.5 . . ?
C91C N8C H8C 117.5 . . ?
O1C C1C N1C 121.3(9) . . ?
O1C C1C C2C 119.9(9) . . ?
N1C C1C C2C 118.7(9) . . ?
N2C C2C C1C 111.6(9) . . ?
N2C C2C C3C 107.3(8) . . ?
C1C C2C C3C 108.6(9) . . ?
N2C C2C H2C 109.8 . . ?
C1C C2C H2C 109.8 . . ?
C3C C2C H2C 109.8 . . ?
C21C C3C C2C 113.2(9) . . ?
C21C C3C H3C3 108.9 . . ?
C2C C3C H3C3 108.9 . . ?
C21C C3C H3C4 108.9 . . ?
C2C C3C H3C4 108.9 . . ?
H3C3 C3C H3C4 107.7 . . ?
C31C C4C N2C 110.5(9) . . ?
C31C C4C H4C1 109.6 . . ?
N2C C4C H4C1 109.6 . . ?
C31C C4C H4C2 109.6 . . ?
N2C C4C H4C2 109.6 . . ?
H4C1 C4C H4C2 108.1 . . ?
N3C C5C C34C 113.0(9) . . ?
N3C C5C H5C1 109.0 . . ?
C34C C5C H5C1 109.0 . . ?
N3C C5C H5C2 109.0 . . ?
C34C C5C H5C2 109.0 . . ?
H5C1 C5C H5C2 107.8 . . ?
N3C C6C C7C 110.7(12) . . ?
N3C C6C C8C 108.6(10) . . ?
C7C C6C C8C 110.1(12) . . ?
N3C C6C H6C 109.1 . . ?
C7C C6C H6C 109.1 . . ?
C8C C6C H6C 109.1 . . ?
C6C C7C C41C 114.7(13) . . ?
C6C C7C H7C3 108.6 . . ?
C41C C7C H7C3 108.6 . . ?
C6C C7C H7C4 108.6 . . ?
C41C C7C H7C4 108.6 . . ?
H7C3 C7C H7C4 107.6 . . ?
O2C C8C N4C 126.1(13) . . ?
O2C C8C C6C 116.2(12) . . ?
N4C C8C C6C 117.6(10) . . ?
O3C C9C N5C 128.5(13) . . ?
O3C C9C C10C 118.0(11) . . ?
N5C C9C C10C 113.5(11) . . ?
C11C C10C C9C 111.5(12) . . ?
C11C C10C N6C 109.9(10) . . ?
C9C C10C N6C 107.1(10) . . ?
C11C C10C H10C 109.4 . . ?
C9C C10C H10C 109.4 . . ?
N6C C10C H10C 109.4 . . ?
C61C C11C C10C 120.6(12) . . ?
C61C C11C H11E 107.2 . . ?
C10C C11C H11E 107.2 . . ?
C61C C11C H11F 107.2 . . ?
C10C C11C H11F 107.2 . . ?
H11E C11C H11F 106.8 . . ?
C71C C12C N6C 110.6(12) . . ?
C71C C12C H12E 109.5 . . ?
N6C C12C H12E 109.5 . . ?
C71C C12C H12F 109.5 . . ?
N6C C12C H12F 109.5 . . ?
H12E C12C H12F 108.1 . . ?
N7C C13C C74C 119.2(16) . . ?
N7C C13C H13E 107.5 . . ?
C74C C13C H13E 107.5 . . ?
N7C C13C H13F 107.5 . . ?
C74C C13C H13F 107.5 . . ?
H13E C13C H13F 107.0 . . ?
N7C C14C C15C 112.9(12) . . ?
N7C C14C C16C 107.1(10) . . ?
C15C C14C C16C 117.0(13) . . ?
N7C C14C H14C 106.4 . . ?
C15C C14C H14C 106.4 . . ?
C16C C14C H14C 106.4 . . ?
C14C C15C C81' 112.4(17) . . ?
C14C C15C C81C 117.8(12) . . ?
C81' C15C C81C 127.1(16) . . ?
C14C C15C H15E 107.9 . . ?
C81' C15C H15E 69.8 . . ?
C81C C15C H15E 107.9 . . ?
C14C C15C H15F 107.9 . . ?
C81' C15C H15F 38.2 . . ?
C81C C15C H15F 107.9 . . ?
H15E C15C H15F 107.2 . . ?
C14C C15C H15I 109.1 . . ?
C81' C15C H15I 109.1 . . ?
C81C C15C H15I 39.0 . . ?
H15E C15C H15I 139.8 . . ?
H15F C15C H15I 75.7 . . ?
C14C C15C H15J 109.1 . . ?
C81' C15C H15J 109.1 . . ?
C81C C15C H15J 69.2 . . ?
H15E C15C H15J 43.8 . . ?
H15F C15C H15J 138.9 . . ?
H15I C15C H15J 107.9 . . ?
O4C C16C N8C 126.2(13) . . ?
O4C C16C C14C 118.3(13) . . ?
N8C C16C C14C 115.1(10) . . ?
C26C C21C C22C 119.9(12) . . ?
C26C C21C C3C 122.1(11) . . ?
C22C C21C C3C 118.1(11) . . ?
C21C C22C C23C 119.2(11) . . ?
C21C C22C H22C 120.4 . . ?
C23C C22C H22C 120.4 . . ?
C24C C23C C22C 120.7(12) . . ?
C24C C23C H23C 119.6 . . ?
C22C C23C H23C 119.6 . . ?
C23C C24C C25C 117.6(13) . . ?
C23C C24C H24C 121.2 . . ?
C25C C24C H24C 121.2 . . ?
C26C C25C C24C 120.1(13) . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C25C C26C C21C 122.6(12) . . ?
C25C C26C H26C 118.7 . . ?
C21C C26C H26C 118.7 . . ?
C32C C31C C36C 117.7(12) . . ?
C32C C31C C4C 121.0(13) . . ?
C36C C31C C4C 121.3(12) . . ?
C31C C32C C33C 122.1(13) . . ?
C31C C32C H32C 118.9 . . ?
C33C C32C H32C 118.9 . . ?
C34C C33C C32C 120.4(13) . . ?
C34C C33C H33C 119.8 . . ?
C32C C33C H33C 119.8 . . ?
C33C C34C C35C 114.7(12) . . ?
C33C C34C C5C 121.0(12) . . ?
C35C C34C C5C 124.1(11) . . ?
C36C C35C C34C 122.2(13) . . ?
C36C C35C H35C 118.9 . . ?
C34C C35C H35C 118.9 . . ?
C35C C36C C31C 122.2(13) . . ?
C35C C36C H36C 118.9 . . ?
C31C C36C H36C 118.9 . . ?
C46C C41C C42C 119.7(16) . . ?
C46C C41C C7C 120.6(14) . . ?
C42C C41C C7C 119.6(13) . . ?
C41C C42C C43C 120.8(17) . . ?
C41C C42C H42C 119.6 . . ?
C43C C42C H42C 119.6 . . ?
C42C C43C C44C 118.7(19) . . ?
C42C C43C H43C 120.7 . . ?
C44C C43C H43C 120.7 . . ?
C45C C44C C43C 120(2) . . ?
C45C C44C H44C 120.1 . . ?
C43C C44C H44C 120.1 . . ?
C44C C45C C46C 118.1(18) . . ?
C44C C45C H45C 120.9 . . ?
C46C C45C H45C 120.9 . . ?
C41C C46C C45C 122.3(17) . . ?
C41C C46C H46C 118.9 . . ?
C45C C46C H46C 118.9 . . ?
C52C C51C N4C 117.6(14) . . ?
C52C C51C C56C 115.8(17) . . ?
N4C C51C C56C 104.5(12) . . ?
C52C C51C H51C 106.0 . . ?
N4C C51C H51C 106.0 . . ?
C56C C51C H51C 106.0 . . ?
C51C C52C N5C 115.6(15) . . ?
C51C C52C C53C 116.2(15) . . ?
N5C C52C C53C 108.3(13) . . ?
C51C C52C H52C 105.2 . . ?
N5C C52C H52C 105.2 . . ?
C53C C52C H52C 105.2 . . ?
C54C C53C C52C 111.0(16) . . ?
C54C C53C H53E 109.4 . . ?
C52C C53C H53E 109.4 . . ?
C54C C53C H53F 109.4 . . ?
C52C C53C H53F 109.4 . . ?
H53E C53C H53F 108.0 . . ?
C55C C54C C53C 113(2) . . ?
C55C C54C H54E 109.0 . . ?
C53C C54C H54E 109.0 . . ?
C55C C54C H54F 109.0 . . ?
C53C C54C H54F 109.0 . . ?
H54E C54C H54F 107.8 . . ?
C54C C55C C56C 113.6(18) . . ?
C54C C55C H55E 108.9 . . ?
C56C C55C H55E 108.9 . . ?
C54C C55C H55F 108.9 . . ?
C56C C55C H55F 108.9 . . ?
H55E C55C H55F 107.7 . . ?
C51C C56C C55C 109.2(14) . . ?
C51C C56C H56E 109.8 . . ?
C55C C56C H56E 109.8 . . ?
C51C C56C H56F 109.8 . . ?
C55C C56C H56F 109.8 . . ?
H56E C56C H56F 108.3 . . ?
C66C C61C C62C 114.4(13) . . ?
C66C C61C C11C 120.8(11) . . ?
C62C C61C C11C 124.7(13) . . ?
C63C C62C C61C 123.5(19) . . ?
C63C C62C H62C 118.3 . . ?
C61C C62C H62C 118.3 . . ?
C62C C63C C64C 116.5(15) . . ?
C62C C63C H63C 121.8 . . ?
C64C C63C H63C 121.8 . . ?
C65C C64C C63C 119(2) . . ?
C65C C64C H64C 120.3 . . ?
C63C C64C H64C 120.3 . . ?
C64C C65C C66C 123(2) . . ?
C64C C65C H65C 118.6 . . ?
C66C C65C H65C 118.6 . . ?
C61C C66C C65C 123.3(17) . . ?
C61C C66C H66C 118.4 . . ?
C65C C66C H66C 118.4 . . ?
C72C C71C C76C 116.9(14) . . ?
C72C C71C C12C 120.6(13) . . ?
C76C C71C C12C 122.4(13) . . ?
C71C C72C C73C 121.9(13) . . ?
C71C C72C H72C 119.0 . . ?
C73C C72C H72C 119.0 . . ?
C74C C73C C72C 117.0(15) . . ?
C74C C73C H73C 121.5 . . ?
C72C C73C H73C 121.5 . . ?
C73C C74C C75C 120.0(17) . . ?
C73C C74C C13C 121.0(15) . . ?
C75C C74C C13C 117(2) . . ?
C76C C75C C74C 118.0(18) . . ?
C76C C75C H75C 121.0 . . ?
C74C C75C H75C 121.0 . . ?
C75C C76C C71C 124.1(14) . . ?
C75C C76C H76C 117.9 . . ?
C71C C76C H76C 117.9 . . ?
C82C C81C C86C 121.8(9) . . ?
C82C C81C C15C 123.6(12) . . ?
C86C C81C C15C 114.6(12) . . ?
C83C C82C C81C 118.3(9) . . ?
C83C C82C H82C 120.8 . . ?
C81C C82C H82C 120.8 . . ?
C82C C83C C84C 119.6(9) . . ?
C82C C83C H83C 120.2 . . ?
C84C C83C H83C 120.2 . . ?
C85C C84C C83C 121.7(9) . . ?
C85C C84C H84C 119.2 . . ?
C83C C84C H84C 119.2 . . ?
C84C C85C C86C 117.8(9) . . ?
C84C C85C H85C 121.1 . . ?
C86C C85C H85C 121.1 . . ?
C81C C86C C85C 119.2(9) . . ?
C81C C86C H86C 120.4 . . ?
C85C C86C H86C 120.4 . . ?
C86' C81' C82' 118.9(9) . . ?
C86' C81' C15C 114.3(18) . . ?
C82' C81' C15C 126.7(18) . . ?
C83' C82' C81' 120.4(10) . . ?
C83' C82' H82' 119.8 . . ?
C81' C82' H82' 119.8 . . ?
C82' C83' C84' 120.5(9) . . ?
C82' C83' H83' 119.7 . . ?
C84' C83' H83' 119.7 . . ?
C85' C84' C83' 118.9(9) . . ?
C85' C84' H84' 120.5 . . ?
C83' C84' H84' 120.5 . . ?
C86' C85' C84' 120.3(10) . . ?
C86' C85' H85' 119.8 . . ?
C84' C85' H85' 119.8 . . ?
C85' C86' C81' 120.1(10) . . ?
C85' C86' H86' 120.0 . . ?
C81' C86' H86' 120.0 . . ?
N8C C91C C92C 112.7(11) . . ?
N8C C91C C96C 107.0(11) . . ?
C92C C91C C96C 111.7(14) . . ?
N8C C91C H91C 108.4 . . ?
C92C C91C H91C 108.4 . . ?
C96C C91C H91C 108.4 . . ?
N1C C92C C91C 111.7(11) . . ?
N1C C92C C93C 113.4(11) . . ?
C91C C92C C93C 113.9(11) . . ?
N1C C92C H92C 105.7 . . ?
C91C C92C H92C 105.7 . . ?
C93C C92C H92C 105.7 . . ?
C92C C93C C94C 114.1(13) . . ?
C92C C93C H93E 108.7 . . ?
C94C C93C H93E 108.7 . . ?
C92C C93C H93F 108.7 . . ?
C94C C93C H93F 108.7 . . ?
H93E C93C H93F 107.6 . . ?
C95C C94C C93C 109(2) . . ?
C95C C94C H94E 109.8 . . ?
C93C C94C H94E 109.8 . . ?
C95C C94C H94F 109.8 . . ?
C93C C94C H94F 109.8 . . ?
H94E C94C H94F 108.2 . . ?
C94C C95C C96C 112.0(19) . . ?
C94C C95C H95E 109.2 . . ?
C96C C95C H95E 109.2 . . ?
C94C C95C H95F 109.2 . . ?
C96C C95C H95F 109.2 . . ?
H95E C95C H95F 107.9 . . ?
C91C C96C C95C 111.7(14) . . ?
C91C C96C H96E 109.3 . . ?
C95C C96C H96E 109.3 . . ?
C91C C96C H96F 109.3 . . ?
C95C C96C H96F 109.3 . . ?
H96E C96C H96F 107.9 . . ?
C1D N1D C92D 124.9(9) . . ?
C1D N1D H1D 117.6 . . ?
C92D N1D H1D 117.6 . . ?
C2D N2D C4D 119.0(8) . . ?
C2D N2D H2D1 107.6 . . ?
C4D N2D H2D1 107.6 . . ?
C2D N2D H2D2 107.6 . . ?
C4D N2D H2D2 107.6 . . ?
H2D1 N2D H2D2 107.0 . . ?
C6D N3D C5D 116.4(8) . . ?
C6D N3D H3D1 108.2 . . ?
C5D N3D H3D1 108.2 . . ?
C6D N3D H3D2 108.2 . . ?
C5D N3D H3D2 108.2 . . ?
H3D1 N3D H3D2 107.3 . . ?
C8D N4D C51D 125.4(9) . . ?
C8D N4D H4D 117.3 . . ?
C51D N4D H4D 117.3 . . ?
C9D N5D C52D 123.7(9) . . ?
C9D N5D H5D 118.2 . . ?
C52D N5D H5D 118.2 . . ?
C12D N6D C10D 110.5(9) . . ?
C12D N6D H6D1 109.6 . . ?
C10D N6D H6D1 109.6 . . ?
C12D N6D H6D2 109.6 . . ?
C10D N6D H6D2 109.6 . . ?
H6D1 N6D H6D2 108.1 . . ?
C14D N7D C13D 113.9(8) . . ?
C14D N7D H7D1 108.8 . . ?
C13D N7D H7D1 108.8 . . ?
C14D N7D H7D2 108.8 . . ?
C13D N7D H7D2 108.8 . . ?
H7D1 N7D H7D2 107.7 . . ?
C16D N8D C91D 122.3(9) . . ?
C16D N8D H8D 118.9 . . ?
C91D N8D H8D 118.9 . . ?
O1D C1D N1D 126.3(11) . . ?
O1D C1D C2D 117.7(9) . . ?
N1D C1D C2D 116.0(8) . . ?
N2D C2D C1D 105.9(8) . . ?
N2D C2D C3D 108.2(8) . . ?
C1D C2D C3D 115.1(10) . . ?
N2D C2D H2D 109.2 . . ?
C1D C2D H2D 109.2 . . ?
C3D C2D H2D 109.2 . . ?
C21D C3D C2D 111.7(10) . . ?
C21D C3D H3D3 109.3 . . ?
C2D C3D H3D3 109.3 . . ?
C21D C3D H3D4 109.3 . . ?
C2D C3D H3D4 109.3 . . ?
H3D3 C3D H3D4 107.9 . . ?
C31D C4D N2D 109.5(9) . . ?
C31D C4D H4D1 109.8 . . ?
N2D C4D H4D1 109.8 . . ?
C31D C4D H4D2 109.8 . . ?
N2D C4D H4D2 109.8 . . ?
H4D1 C4D H4D2 108.2 . . ?
C34D C5D N3D 108.6(8) . . ?
C34D C5D H5D1 110.0 . . ?
N3D C5D H5D1 110.0 . . ?
C34D C5D H5D2 110.0 . . ?
N3D C5D H5D2 110.0 . . ?
H5D1 C5D H5D2 108.3 . . ?
N3D C6D C8D 107.5(8) . . ?
N3D C6D C7D 106.9(8) . . ?
C8D C6D C7D 110.8(9) . . ?
N3D C6D H6D 110.5 . . ?
C8D C6D H6D 110.5 . . ?
C7D C6D H6D 110.5 . . ?
C41D C7D C6D 111.9(8) . . ?
C41D C7D H7D3 109.2 . . ?
C6D C7D H7D3 109.2 . . ?
C41D C7D H7D4 109.2 . . ?
C6D C7D H7D4 109.2 . . ?
H7D3 C7D H7D4 107.9 . . ?
N4D C8D O2D 124.6(9) . . ?
N4D C8D C6D 118.4(9) . . ?
O2D C8D C6D 116.6(8) . . ?
O3D C9D N5D 128.8(11) . . ?
O3D C9D C10D 116.5(10) . . ?
N5D C9D C10D 114.6(9) . . ?
N6D C10D C9D 109.6(9) . . ?
N6D C10D C11D 109.1(8) . . ?
C9D C10D C11D 108.7(8) . . ?
N6D C10D H10D 109.8 . . ?
C9D C10D H10D 109.8 . . ?
C11D C10D H10D 109.8 . . ?
C61D C11D C10D 113.6(9) . . ?
C61D C11D H11G 108.8 . . ?
C10D C11D H11G 108.8 . . ?
C61D C11D H11H 108.8 . . ?
C10D C11D H11H 108.8 . . ?
H11G C11D H11H 107.7 . . ?
N6D C12D C71D 108.2(10) . . ?
N6D C12D H12G 110.1 . . ?
C71D C12D H12G 110.1 . . ?
N6D C12D H12H 110.1 . . ?
C71D C12D H12H 110.1 . . ?
H12G C12D H12H 108.4 . . ?
N7D C13D C74D 113.1(8) . . ?
N7D C13D H13G 109.0 . . ?
C74D C13D H13G 109.0 . . ?
N7D C13D H13H 109.0 . . ?
C74D C13D H13H 109.0 . . ?
H13G C13D H13H 107.8 . . ?
N7D C14D C16D 110.4(10) . . ?
N7D C14D C15D 109.7(9) . . ?
C16D C14D C15D 109.1(9) . . ?
N7D C14D H14D 109.2 . . ?
C16D C14D H14D 109.2 . . ?
C15D C14D H14D 109.2 . . ?
C81D C15D C14D 112.9(10) . . ?
C81D C15D H15G 109.0 . . ?
C14D C15D H15G 109.0 . . ?
C81D C15D H15H 109.0 . . ?
C14D C15D H15H 109.0 . . ?
H15G C15D H15H 107.8 . . ?
O4D C16D N8D 125.8(10) . . ?
O4D C16D C14D 118.7(10) . . ?
N8D C16D C14D 115.5(10) . . ?
C26D C21D C22D 120.4(11) . . ?
C26D C21D C3D 122.0(10) . . ?
C22D C21D C3D 117.6(10) . . ?
C23D C22D C21D 116.5(12) . . ?
C23D C22D H22D 121.8 . . ?
C21D C22D H22D 121.8 . . ?
C24D C23D C22D 121.9(12) . . ?
C24D C23D H23D 119.1 . . ?
C22D C23D H23D 119.1 . . ?
C23D C24D C25D 121.8(11) . . ?
C23D C24D H24D 119.1 . . ?
C25D C24D H24D 119.1 . . ?
C26D C25D C24D 118.3(11) . . ?
C26D C25D H25D 120.9 . . ?
C24D C25D H25D 120.9 . . ?
C21D C26D C25D 121.1(11) . . ?
C21D C26D H26D 119.4 . . ?
C25D C26D H26D 119.4 . . ?
C36D C31D C32D 119.2(11) . . ?
C36D C31D C4D 120.2(11) . . ?
C32D C31D C4D 120.6(11) . . ?
C33D C32D C31D 121.6(11) . . ?
C33D C32D H32D 119.2 . . ?
C31D C32D H32D 119.2 . . ?
C32D C33D C34D 119.8(11) . . ?
C32D C33D H33D 120.1 . . ?
C34D C33D H33D 120.1 . . ?
C33D C34D C35D 119.2(10) . . ?
C33D C34D C5D 121.8(10) . . ?
C35D C34D C5D 118.9(10) . . ?
C34D C35D C36D 120.2(10) . . ?
C34D C35D H35D 119.9 . . ?
C36D C35D H35D 119.9 . . ?
C31D C36D C35D 119.9(10) . . ?
C31D C36D H36D 120.0 . . ?
C35D C36D H36D 120.0 . . ?
C42D C41D C46D 117.4(11) . . ?
C42D C41D C7D 121.4(10) . . ?
C46D C41D C7D 121.0(10) . . ?
C43D C42D C41D 122.4(12) . . ?
C43D C42D H42D 118.8 . . ?
C41D C42D H42D 118.8 . . ?
C42D C43D C44D 120.5(12) . . ?
C42D C43D H43D 119.7 . . ?
C44D C43D H43D 119.7 . . ?
C45D C44D C43D 117.5(13) . . ?
C45D C44D H44D 121.2 . . ?
C43D C44D H44D 121.2 . . ?
C46D C45D C44D 120.9(13) . . ?
C46D C45D H45D 119.5 . . ?
C44D C45D H45D 119.5 . . ?
C45D C46D C41D 121.1(12) . . ?
C45D C46D H46D 119.5 . . ?
C41D C46D H46D 119.5 . . ?
C52D C51D N4D 110.6(10) . . ?
C52D C51D C56D 114.5(10) . . ?
N4D C51D C56D 110.2(9) . . ?
C52D C51D H51D 107.0 . . ?
N4D C51D H51D 107.0 . . ?
C56D C51D H51D 107.0 . . ?
N5D C52D C51D 112.8(10) . . ?
N5D C52D C53D 106.8(9) . . ?
C51D C52D C53D 112.9(11) . . ?
N5D C52D H52D 108.0 . . ?
C51D C52D H52D 108.0 . . ?
C53D C52D H52D 108.0 . . ?
C52D C53D C54D 110.1(10) . . ?
C52D C53D H53G 109.6 . . ?
C54D C53D H53G 109.6 . . ?
C52D C53D H53H 109.6 . . ?
C54D C53D H53H 109.6 . . ?
H53G C53D H53H 108.2 . . ?
C55D C54D C53D 115.5(13) . . ?
C55D C54D H54G 108.4 . . ?
C53D C54D H54G 108.4 . . ?
C55D C54D H54H 108.4 . . ?
C53D C54D H54H 108.4 . . ?
H54G C54D H54H 107.5 . . ?
C54D C55D C56D 111.1(12) . . ?
C54D C55D H55G 109.4 . . ?
C56D C55D H55G 109.4 . . ?
C54D C55D H55H 109.4 . . ?
C56D C55D H55H 109.4 . . ?
H55G C55D H55H 108.0 . . ?
C51D C56D C55D 109.5(10) . . ?
C51D C56D H56G 109.8 . . ?
C55D C56D H56G 109.8 . . ?
C51D C56D H56H 109.8 . . ?
C55D C56D H56H 109.8 . . ?
H56G C56D H56H 108.2 . . ?
C62D C61D C66D 116.6(11) . . ?
C62D C61D C11D 123.7(10) . . ?
C66D C61D C11D 119.7(10) . . ?
C63D C62D C61D 123.1(11) . . ?
C63D C62D H62D 118.5 . . ?
C61D C62D H62D 118.5 . . ?
C62D C63D C64D 119.7(13) . . ?
C62D C63D H63D 120.1 . . ?
C64D C63D H63D 120.1 . . ?
C63D C64D C65D 117.3(13) . . ?
C63D C64D H64D 121.4 . . ?
C65D C64D H64D 121.4 . . ?
C66D C65D C64D 124.3(13) . . ?
C66D C65D H65D 117.9 . . ?
C64D C65D H65D 117.9 . . ?
C65D C66D C61D 118.5(12) . . ?
C65D C66D H66D 120.7 . . ?
C61D C66D H66D 120.7 . . ?
C76D C71D C72D 122.8(13) . . ?
C76D C71D C12D 118.4(13) . . ?
C72D C71D C12D 118.7(12) . . ?
C71D C72D C73D 114.9(14) . . ?
C71D C72D H72D 122.6 . . ?
C73D C72D H72D 122.6 . . ?
C74D C73D C72D 121.9(13) . . ?
C74D C73D H73D 119.0 . . ?
C72D C73D H73D 119.0 . . ?
C73D C74D C75D 121.6(11) . . ?
C73D C74D C13D 118.9(11) . . ?
C75D C74D C13D 119.4(10) . . ?
C76D C75D C74D 118.9(11) . . ?
C76D C75D H75D 120.6 . . ?
C74D C75D H75D 120.6 . . ?
C75D C76D C71D 119.8(13) . . ?
C75D C76D H76D 120.1 . . ?
C71D C76D H76D 120.1 . . ?
C86D C81D C82D 119.3(14) . . ?
C86D C81D C15D 119.0(14) . . ?
C82D C81D C15D 121.6(11) . . ?
C83D C82D C81D 121.8(13) . . ?
C83D C82D H82D 119.1 . . ?
C81D C82D H82D 119.1 . . ?
C82D C83D C84D 118.4(17) . . ?
C82D C83D H83D 120.8 . . ?
C84D C83D H83D 120.8 . . ?
C85D C84D C83D 121(2) . . ?
C85D C84D H84D 119.5 . . ?
C83D C84D H84D 119.5 . . ?
C84D C85D C86D 120.6(18) . . ?
C84D C85D H85D 119.7 . . ?
C86D C85D H85D 119.7 . . ?
C81D C86D C85D 118.7(16) . . ?
C81D C86D H86D 120.6 . . ?
C85D C86D H86D 120.6 . . ?
N8D C91D C92D 111.3(9) . . ?
N8D C91D C96D 108.9(9) . . ?
C92D C91D C96D 116.1(10) . . ?
N8D C91D H91D 106.7 . . ?
C92D C91D H91D 106.7 . . ?
C96D C91D H91D 106.7 . . ?
N1D C92D C93D 109.3(8) . . ?
N1D C92D C91D 109.6(8) . . ?
C93D C92D C91D 108.9(10) . . ?
N1D C92D H92D 109.7 . . ?
C93D C92D H92D 109.7 . . ?
C91D C92D H92D 109.7 . . ?
C92D C93D C94D 113.2(11) . . ?
C92D C93D H93G 108.9 . . ?
C94D C93D H93G 108.9 . . ?
C92D C93D H93H 108.9 . . ?
C94D C93D H93H 108.9 . . ?
H93G C93D H93H 107.7 . . ?
C93D C94D C95D 105.8(13) . . ?
C93D C94D H94G 110.6 . . ?
C95D C94D H94G 110.6 . . ?
C93D C94D H94H 110.6 . . ?
C95D C94D H94H 110.6 . . ?
H94G C94D H94H 108.7 . . ?
C96D C95D C94D 111.9(13) . . ?
C96D C95D H95G 109.2 . . ?
C94D C95D H95G 109.2 . . ?
C96D C95D H95H 109.2 . . ?
C94D C95D H95H 109.2 . . ?
H95G C95D H95H 107.9 . . ?
C91D C96D C95D 107.7(12) . . ?
C91D C96D H96G 110.2 . . ?
C95D C96D H96G 110.2 . . ?
C91D C96D H96H 110.2 . . ?
C95D C96D H96H 110.2 . . ?
H96G C96D H96H 108.5 . . ?
O11 Cl1 O12 110.9(6) . . ?
O11 Cl1 O14 109.1(7) . . ?
O12 Cl1 O14 108.6(7) . . ?
O11 Cl1 O13 112.2(7) . . ?
O12 Cl1 O13 108.4(5) . . ?
O14 Cl1 O13 107.6(6) . . ?
O21 Cl2 O22 108.3(13) . . ?
O21 Cl2 O24 108.9(9) . . ?
O22 Cl2 O24 108.0(9) . . ?
O21 Cl2 O23 111.2(10) . . ?
O22 Cl2 O23 109.1(10) . . ?
O24 Cl2 O23 111.2(7) . . ?
O32 Cl3 O34 110.8(8) . . ?
O32 Cl3 O31 109.2(10) . . ?
O34 Cl3 O31 107.1(8) . . ?
O32 Cl3 O33 109.6(6) . . ?
O34 Cl3 O33 106.5(6) . . ?
O31 Cl3 O33 113.5(8) . . ?
O43 Cl4 O42 111.8(6) . . ?
O43 Cl4 O41 109.5(7) . . ?
O42 Cl4 O41 108.6(8) . . ?
O43 Cl4 O44 109.1(7) . . ?
O42 Cl4 O44 109.4(6) . . ?
O41 Cl4 O44 108.3(6) . . ?
O52 Cl5 O53 113.3(8) . . ?
O52 Cl5 O51 110.2(9) . . ?
O53 Cl5 O51 104.4(8) . . ?
O52 Cl5 O54 108.2(8) . . ?
O53 Cl5 O54 111.3(7) . . ?
O51 Cl5 O54 109.4(8) . . ?
O61 Cl6 O63 107.1(12) . . ?
O61 Cl6 O64 118.1(15) . . ?
O63 Cl6 O64 105.6(12) . . ?
O61 Cl6 O62 107.9(13) . . ?
O63 Cl6 O62 113.5(7) . . ?
O64 Cl6 O62 105.0(12) . . ?
O72 Cl7 O73 104.7(8) . . ?
O72 Cl7 O74 106.0(7) . . ?
O73 Cl7 O74 111.6(10) . . ?
O72 Cl7 O71 114.7(10) . . ?
O73 Cl7 O71 111.9(10) . . ?
O74 Cl7 O71 107.8(9) . . ?
O82 Cl8 O83 111.2(8) . . ?
O82 Cl8 O84 112.0(9) . . ?
O83 Cl8 O84 106.2(8) . . ?
O82 Cl8 O81 106.3(9) . . ?
O83 Cl8 O81 110.6(10) . . ?
O84 Cl8 O81 110.7(7) . . ?
O91 Cl9 O94 112.4(11) . . ?
O91 Cl9 O93 103.0(17) . . ?
O94 Cl9 O93 111.1(8) . . ?
O91 Cl9 O92 113.8(11) . . ?
O94 Cl9 O92 109.7(7) . . ?
O93 Cl9 O92 106.5(7) . . ?
O101 Cl10 O104 113.2(10) . . ?
O101 Cl10 O102 115.7(8) . . ?
O104 Cl10 O102 106.1(10) . . ?
O101 Cl10 O103 110.5(10) . . ?
O104 Cl10 O103 104.4(9) . . ?
O102 Cl10 O103 106.2(9) . . ?
O114 Cl11 O113 105.1(13) . . ?
O114 Cl11 O112 114.2(13) . . ?
O113 Cl11 O112 109.2(9) . . ?
O114 Cl11 O111 111.0(15) . . ?
O113 Cl11 O111 107.8(10) . . ?
O112 Cl11 O111 109.3(8) . . ?
O124 Cl12 O121 115.4(10) . . ?
O124 Cl12 O123 106.1(13) . . ?
O121 Cl12 O123 111.4(12) . . ?
O124 Cl12 O122 106.8(12) . . ?
O121 Cl12 O122 111.5(8) . . ?
O123 Cl12 O122 104.9(9) . . ?
O134 Cl13 O132 110.8(10) . . ?
O134 Cl13 O131 109.7(10) . . ?
O132 Cl13 O131 112.0(10) . . ?
O134 Cl13 O133 109.4(9) . . ?
O132 Cl13 O133 107.8(9) . . ?
O131 Cl13 O133 107.1(9) . . ?
O142 Cl14 O141 126.7(19) . . ?
O142 Cl14 O144 104(2) . . ?
O141 Cl14 O144 109.1(16) . . ?
O142 Cl14 O143 104(2) . . ?
O141 Cl14 O143 102.5(17) . . ?
O144 Cl14 O143 109.8(19) . . ?
O152 Cl15 O153 110.6(9) . . ?
O152 Cl15 O154 112.3(10) . . ?
O153 Cl15 O154 107.2(9) . . ?
O152 Cl15 O151 109.2(10) . . ?
O153 Cl15 O151 109.5(10) . . ?
O154 Cl15 O151 107.9(10) . . ?
O162 Cl16 O163 110.4(10) . . ?
O162 Cl16 O164 110.7(10) . . ?
O163 Cl16 O164 109.8(10) . . ?
O162 Cl16 O161 109.5(10) . . ?
O163 Cl16 O161 108.6(10) . . ?
O164 Cl16 O161 107.8(10) . . ?
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
O1A C1A 1.261(14) . ?
O2A C8A 1.237(16) . ?
O3A C9A 1.245(16) . ?
O4A C16A 1.226(14) . ?
N1A C1A 1.320(14) . ?
N1A C92A 1.538(15) . ?
N1A H1A 0.8800 . ?
N2A C4A 1.489(14) . ?
N2A C2A 1.521(16) . ?
N2A H2A1 0.9200 . ?
N2A H2A2 0.9200 . ?
N3A C6A 1.42(2) . ?
N3A C5A 1.521(17) . ?
N3A H3A1 0.9200 . ?
N3A H3A2 0.9200 . ?
N4A C8A 1.332(18) . ?
N4A C51A 1.392(19) . ?
N4A H4A 0.8800 . ?
N5A C9A 1.376(15) . ?
N5A C52A 1.47(2) . ?
N5A H5A 0.8800 . ?
N6A C10A 1.492(16) . ?
N6A C12A 1.508(18) . ?
N6A H6A1 0.9200 . ?
N6A H6A2 0.9200 . ?
N7A C14A 1.494(15) . ?
N7A C13A 1.506(17) . ?
N7A H7A1 0.9200 . ?
N7A H7A2 0.9200 . ?
N8A C16A 1.323(15) . ?
N8A C91A 1.479(18) . ?
N8A H8A 0.8800 . ?
C1A C2A 1.521(15) . ?
C2A C3A 1.586(17) . ?
C2A H2A 1.0000 . ?
C3A C21A 1.497(18) . ?
C3A H3A3 0.9900 . ?
C3A H3A4 0.9900 . ?
C4A C31A 1.475(18) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C34A 1.53(2) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A C7A 1.52(2) . ?
C6A C8A 1.53(2) . ?
C6A H6A 1.0000 . ?
C7A C41A 1.53(2) . ?
C7A H7A3 0.9900 . ?
C7A H7A4 0.9900 . ?
C9A C10A 1.50(2) . ?
C10A C11A 1.572(18) . ?
C10A H10A 1.0000 . ?
C11A C61A 1.502(17) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C71A 1.482(18) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C74A 1.499(18) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.52(2) . ?
C14A C16A 1.592(18) . ?
C14A H14A 1.0000 . ?
C15A C81A 1.42(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C21A C26A 1.346(19) . ?
C21A C22A 1.37(2) . ?
C22A C23A 1.41(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.32(2) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.42(2) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.39(2) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C32A 1.35(2) . ?
C31A C36A 1.426(17) . ?
C32A C33A 1.41(2) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.469(19) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.32(2) . ?
C35A C36A 1.39(2) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C41A C42A 1.396(9) . ?
C41A C46A 1.400(9) . ?
C42A C43A 1.395(9) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.396(9) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.400(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.396(9) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C56A 1.49(2) . ?
C51A C52A 1.61(3) . ?
C51A H51A 1.0000 . ?
C52A C53A 1.46(2) . ?
C52A H52A 1.0000 . ?
C53A C54A 1.59(3) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.40(4) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A C56A 1.50(3) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9900 . ?
C56A H56B 0.9900 . ?
C61A C66A 1.383(18) . ?
C61A C62A 1.396(19) . ?
C62A C63A 1.34(3) . ?
C62A H62A 0.9500 . ?
C63A C64A 1.36(3) . ?
C63A H63A 0.9500 . ?
C64A C65A 1.45(2) . ?
C64A H64A 0.9500 . ?
C65A C66A 1.367(19) . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C71A C76A 1.386(19) . ?
C71A C72A 1.400(19) . ?
C72A C73A 1.38(2) . ?
C72A H72A 0.9500 . ?
C73A C74A 1.429(19) . ?
C73A H73A 0.9500 . ?
C74A C75A 1.369(19) . ?
C75A C76A 1.338(19) . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
C81A C82A 1.39(2) . ?
C81A C86A 1.48(2) . ?
C82A C83A 1.41(3) . ?
C82A H82A 0.9500 . ?
C83A C84A 1.42(4) . ?
C83A H83A 0.9500 . ?
C84A C85A 1.36(3) . ?
C84A H84A 0.9500 . ?
C85A C86A 1.40(3) . ?
C85A H85A 0.9500 . ?
C86A H86A 0.9500 . ?
C91A C92A 1.47(2) . ?
C91A C96A 1.586(18) . ?
C91A H91A 1.0000 . ?
C92A C93A 1.48(2) . ?
C92A H92A 1.0000 . ?
C93A C94A 1.571(17) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C94A C95A 1.53(2) . ?
C94A H94A 0.9900 . ?
C94A H94B 0.9900 . ?
C95A C96A 1.55(2) . ?
C95A H95A 0.9900 . ?
C95A H95B 0.9900 . ?
C96A H96A 0.9900 . ?
C96A H96B 0.9900 . ?
O1B C1B 1.253(12) . ?
O2B C8B 1.237(15) . ?
O3B C9B 1.288(17) . ?
O4B C16B 1.249(12) . ?
N1B C1B 1.314(13) . ?
N1B C92B 1.459(14) . ?
N1B H1B 0.8800 . ?
N2B C2B 1.499(13) . ?
N2B C4B 1.502(14) . ?
N2B H2B1 0.9200 . ?
N2B H2B2 0.9200 . ?
N3B C6B 1.499(14) . ?
N3B C5B 1.508(17) . ?
N3B H3B1 0.9200 . ?
N3B H3B2 0.9200 . ?
N4B C8B 1.377(16) . ?
N4B C51B 1.468(17) . ?
N4B H4B 0.8800 . ?
N5B C9B 1.24(2) . ?
N5B C52B 1.51(2) . ?
N5B H5B 0.8800 . ?
N6B C12B 1.44(2) . ?
N6B C10B 1.462(19) . ?
N6B H6B1 0.9200 . ?
N6B H6B2 0.9200 . ?
N7B C14B 1.485(13) . ?
N7B C13B 1.513(14) . ?
N7B H7B1 0.9200 . ?
N7B H7B2 0.9200 . ?
N8B C16B 1.322(13) . ?
N8B C91B 1.500(12) . ?
N8B H8B 0.8800 . ?
C1B C2B 1.531(14) . ?
C2B C3B 1.530(15) . ?
C2B H2B 1.0000 . ?
C3B C21B 1.497(16) . ?
C3B H3B3 0.9900 . ?
C3B H3B4 0.9900 . ?
C4B C31B 1.464(15) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C34B 1.493(16) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.45(2) . ?
C6B C8B 1.559(18) . ?
C6B H6B 1.0000 . ?
C7B C41B 1.518(17) . ?
C7B H7B3 0.9900 . ?
C7B H7B4 0.9900 . ?
C9B C10B 1.62(2) . ?
C10B C11B 1.58(2) . ?
C10B H10B 1.0000 . ?
C11B C61B 1.57(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C71B 1.54(2) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C74B 1.516(17) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.531(16) . ?
C14B C16B 1.541(12) . ?
C14B H14B 1.0000 . ?
C15B C81B 1.508(16) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C21B C22B 1.406(16) . ?
C21B C26B 1.413(17) . ?
C22B C23B 1.38(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.33(2) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.38(2) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.351(18) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C31B C36B 1.409(17) . ?
C31B C32B 1.427(16) . ?
C32B C33B 1.398(17) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.394(18) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.392(19) . ?
C35B C36B 1.380(19) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41B C46B 1.40(2) . ?
C41B C42B 1.432(18) . ?
C42B C43B 1.37(2) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.34(2) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.42(2) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.44(2) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
C51B C52B 1.49(2) . ?
C51B C56B 1.52(2) . ?
C51B H51B 1.0000 . ?
C52B C53B 1.53(2) . ?
C52B H52B 1.0000 . ?
C53B C54B 1.55(2) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.47(3) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.56(2) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C61B C62B 1.399(9) . ?
C61B C66B 1.401(9) . ?
C62B C63B 1.410(9) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.398(9) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.404(9) . ?
C64B H64B 0.9500 . ?
C65B C66B 1.403(9) . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C71B C72B 1.29(3) . ?
C71B C76B 1.33(3) . ?
C72B C73B 1.46(3) . ?
C72B H72B 0.9500 . ?
C73B C74B 1.364(19) . ?
C73B H73B 0.9500 . ?
C74B C75B 1.30(2) . ?
C75B C76B 1.50(2) . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
C81B C86B 1.380(17) . ?
C81B C82B 1.406(16) . ?
C82B C83B 1.419(18) . ?
C82B H82B 0.9500 . ?
C83B C84B 1.37(2) . ?
C83B H83B 0.9500 . ?
C84B C85B 1.40(2) . ?
C84B H84B 0.9500 . ?
C85B C86B 1.358(19) . ?
C85B H85B 0.9500 . ?
C86B H86B 0.9500 . ?
C91B C96B 1.545(16) . ?
C91B C92B 1.587(15) . ?
C91B H91B 1.0000 . ?
C92B C93B 1.508(13) . ?
C92B H92B 1.0000 . ?
C93B C94B 1.570(16) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C94B C95B 1.54(2) . ?
C94B H94C 0.9900 . ?
C94B H94D 0.9900 . ?
C95B C96B 1.532(15) . ?
C95B H95C 0.9900 . ?
C95B H95D 0.9900 . ?
C96B H96C 0.9900 . ?
C96B H96D 0.9900 . ?
O1C C1C 1.267(13) . ?
O2C C8C 1.304(15) . ?
O3C C9C 1.183(15) . ?
O4C C16C 1.223(15) . ?
N1C C1C 1.356(13) . ?
N1C C92C 1.460(15) . ?
N1C H1C 0.8800 . ?
N2C C2C 1.473(14) . ?
N2C C4C 1.526(16) . ?
N2C H2C1 0.9200 . ?
N2C H2C2 0.9200 . ?
N3C C6C 1.432(17) . ?
N3C C5C 1.513(17) . ?
N3C H3C1 0.9200 . ?
N3C H3C2 0.9200 . ?
N4C C8C 1.300(18) . ?
N4C C51C 1.49(2) . ?
N4C H4C 0.8800 . ?
N5C C9C 1.375(17) . ?
N5C C52C 1.503(16) . ?
N5C H5C 0.8800 . ?
N6C C12C 1.494(18) . ?
N6C C10C 1.567(17) . ?
N6C H6C1 0.9200 . ?
N6C H6C2 0.9200 . ?
N7C C13C 1.42(3) . ?
N7C C14C 1.494(18) . ?
N7C H7C1 0.9200 . ?
N7C H7C2 0.9200 . ?
N8C C16C 1.332(19) . ?
N8C C91C 1.441(17) . ?
N8C H8C 0.8800 . ?
C1C C2C 1.483(15) . ?
C2C C3C 1.621(16) . ?
C2C H2C 1.0000 . ?
C3C C21C 1.488(17) . ?
C3C H3C3 0.9900 . ?
C3C H3C4 0.9900 . ?
C4C C31C 1.482(17) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C34C 1.501(19) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C C7C 1.500(19) . ?
C6C C8C 1.59(2) . ?
C6C H6C 1.0000 . ?
C7C C41C 1.51(2) . ?
C7C H7C3 0.9900 . ?
C7C H7C4 0.9900 . ?
C9C C10C 1.538(19) . ?
C10C C11C 1.513(17) . ?
C10C H10C 1.0000 . ?
C11C C61C 1.451(17) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C C71C 1.47(2) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C C74C 1.51(3) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.489(19) . ?
C14C C16C 1.554(18) . ?
C14C H14C 1.0000 . ?
C15C C81' 1.58(3) . ?
C15C C81C 1.61(2) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C15C H15I 0.9900 . ?
C15C H15J 0.9900 . ?
C21C C26C 1.368(17) . ?
C21C C22C 1.377(17) . ?
C22C C23C 1.447(19) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.38(2) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.44(2) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.36(2) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C31C C32C 1.33(2) . ?
C31C C36C 1.38(2) . ?
C32C C33C 1.41(2) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.395(18) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.429(19) . ?
C35C C36C 1.33(2) . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
C41C C46C 1.35(2) . ?
C41C C42C 1.36(2) . ?
C42C C43C 1.37(2) . ?
C42C H42C 0.9500 . ?
C43C C44C 1.41(3) . ?
C43C H43C 0.9500 . ?
C44C C45C 1.37(3) . ?
C44C H44C 0.9500 . ?
C45C C46C 1.37(3) . ?
C45C H45C 0.9500 . ?
C46C H46C 0.9500 . ?
C51C C52C 1.38(3) . ?
C51C C56C 1.57(2) . ?
C51C H51C 1.0000 . ?
C52C C53C 1.56(2) . ?
C52C H52C 1.0000 . ?
C53C C54C 1.52(2) . ?
C53C H53E 0.9900 . ?
C53C H53F 0.9900 . ?
C54C C55C 1.47(4) . ?
C54C H54E 0.9900 . ?
C54C H54F 0.9900 . ?
C55C C56C 1.57(3) . ?
C55C H55E 0.9900 . ?
C55C H55F 0.9900 . ?
C56C H56E 0.9900 . ?
C56C H56F 0.9900 . ?
C61C C66C 1.39(2) . ?
C61C C62C 1.421(18) . ?
C62C C63C 1.38(3) . ?
C62C H62C 0.9500 . ?
C63C C64C 1.53(4) . ?
C63C H63C 0.9500 . ?
C64C C65C 1.23(3) . ?
C64C H64C 0.9500 . ?
C65C C66C 1.42(3) . ?
C65C H65C 0.9500 . ?
C66C H66C 0.9500 . ?
C71C C72C 1.37(2) . ?
C71C C76C 1.41(2) . ?
C72C C73C 1.47(2) . ?
C72C H72C 0.9500 . ?
C73C C74C 1.35(3) . ?
C73C H73C 0.9500 . ?
C74C C75C 1.46(2) . ?
C75C C76C 1.34(3) . ?
C75C H75C 0.9500 . ?
C76C H76C 0.9500 . ?
C81C C82C 1.388(9) . ?
C81C C86C 1.396(9) . ?
C82C C83C 1.384(9) . ?
C82C H82C 0.9500 . ?
C83C C84C 1.391(9) . ?
C83C H83C 0.9500 . ?
C84C C85C 1.377(9) . ?
C84C H84C 0.9500 . ?
C85C C86C 1.399(9) . ?
C85C H85C 0.9500 . ?
C86C H86C 0.9500 . ?
C81' C86' 1.401(10) . ?
C81' C82' 1.404(10) . ?
C82' C83' 1.395(10) . ?
C82' H82' 0.9500 . ?
C83' C84' 1.402(10) . ?
C83' H83' 0.9500 . ?
C84' C85' 1.402(10) . ?
C84' H84' 0.9500 . ?
C85' C86' 1.399(10) . ?
C85' H85' 0.9500 . ?
C86' H86' 0.9500 . ?
C91C C92C 1.52(2) . ?
C91C C96C 1.554(17) . ?
C91C H91C 1.0000 . ?
C92C C93C 1.498(19) . ?
C92C H92C 1.0000 . ?
C93C C94C 1.54(2) . ?
C93C H93E 0.9900 . ?
C93C H93F 0.9900 . ?
C94C C95C 1.46(4) . ?
C94C H94E 0.9900 . ?
C94C H94F 0.9900 . ?
C95C C96C 1.59(3) . ?
C95C H95E 0.9900 . ?
C95C H95F 0.9900 . ?
C96C H96E 0.9900 . ?
C96C H96F 0.9900 . ?
O1D C1D 1.247(12) . ?
O2D C8D 1.263(12) . ?
O3D C9D 1.242(13) . ?
O4D C16D 1.263(13) . ?
N1D C1D 1.296(14) . ?
N1D C92D 1.473(13) . ?
N1D H1D 0.8800 . ?
N2D C2D 1.502(14) . ?
N2D C4D 1.515(17) . ?
N2D H2D1 0.9200 . ?
N2D H2D2 0.9200 . ?
N3D C6D 1.484(14) . ?
N3D C5D 1.526(15) . ?
N3D H3D1 0.9200 . ?
N3D H3D2 0.9200 . ?
N4D C8D 1.256(13) . ?
N4D C51D 1.512(12) . ?
N4D H4D 0.8800 . ?
N5D C9D 1.328(14) . ?
N5D C52D 1.461(14) . ?
N5D H5D 0.8800 . ?
N6D C12D 1.502(18) . ?
N6D C10D 1.532(14) . ?
N6D H6D1 0.9200 . ?
N6D H6D2 0.9200 . ?
N7D C14D 1.473(15) . ?
N7D C13D 1.482(15) . ?
N7D H7D1 0.9200 . ?
N7D H7D2 0.9200 . ?
N8D C16D 1.357(14) . ?
N8D C91D 1.488(14) . ?
N8D H8D 0.8800 . ?
C1D C2D 1.528(16) . ?
C2D C3D 1.551(15) . ?
C2D H2D 1.0000 . ?
C3D C21D 1.526(17) . ?
C3D H3D3 0.9900 . ?
C3D H3D4 0.9900 . ?
C4D C31D 1.480(17) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D C34D 1.509(15) . ?
C5D H5D1 0.9900 . ?
C5D H5D2 0.9900 . ?
C6D C8D 1.565(13) . ?
C6D C7D 1.574(15) . ?
C6D H6D 1.0000 . ?
C7D C41D 1.527(15) . ?
C7D H7D3 0.9900 . ?
C7D H7D4 0.9900 . ?
C9D C10D 1.556(16) . ?
C10D C11D 1.566(14) . ?
C10D H10D 1.0000 . ?
C11D C61D 1.480(16) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D C71D 1.56(2) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
C13D C74D 1.566(15) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C16D 1.521(15) . ?
C14D C15D 1.546(17) . ?
C14D H14D 1.0000 . ?
C15D C81D 1.51(2) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C21D C26D 1.374(17) . ?
C21D C22D 1.454(15) . ?
C22D C23D 1.417(19) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.33(2) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.423(19) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.387(17) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
C31D C36D 1.381(17) . ?
C31D C32D 1.381(17) . ?
C32D C33D 1.382(18) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.382(16) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.402(15) . ?
C35D C36D 1.397(17) . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
C41D C42D 1.395(15) . ?
C41D C46D 1.403(14) . ?
C42D C43D 1.32(2) . ?
C42D H42D 0.9500 . ?
C43D C44D 1.44(2) . ?
C43D H43D 0.9500 . ?
C44D C45D 1.38(2) . ?
C44D H44D 0.9500 . ?
C45D C46D 1.37(2) . ?
C45D H45D 0.9500 . ?
C46D H46D 0.9500 . ?
C51D C52D 1.50(2) . ?
C51D C56D 1.512(18) . ?
C51D H51D 1.0000 . ?
C52D C53D 1.555(14) . ?
C52D H52D 1.0000 . ?
C53D C54D 1.568(19) . ?
C53D H53G 0.9900 . ?
C53D H53H 0.9900 . ?
C54D C55D 1.42(2) . ?
C54D H54G 0.9900 . ?
C54D H54H 0.9900 . ?
C55D C56D 1.587(16) . ?
C55D H55G 0.9900 . ?
C55D H55H 0.9900 . ?
C56D H56G 0.9900 . ?
C56D H56H 0.9900 . ?
C61D C62D 1.397(16) . ?
C61D C66D 1.433(15) . ?
C62D C63D 1.373(19) . ?
C62D H62D 0.9500 . ?
C63D C64D 1.39(2) . ?
C63D H63D 0.9500 . ?
C64D C65D 1.39(2) . ?
C64D H64D 0.9500 . ?
C65D C66D 1.353(19) . ?
C65D H65D 0.9500 . ?
C66D H66D 0.9500 . ?
C71D C76D 1.410(19) . ?
C71D C72D 1.41(2) . ?
C72D C73D 1.45(2) . ?
C72D H72D 0.9500 . ?
C73D C74D 1.361(19) . ?
C73D H73D 0.9500 . ?
C74D C75D 1.402(19) . ?
C75D C76D 1.38(2) . ?
C75D H75D 0.9500 . ?
C76D H76D 0.9500 . ?
C81D C86D 1.38(2) . ?
C81D C82D 1.43(2) . ?
C82D C83D 1.33(2) . ?
C82D H82D 0.9500 . ?
C83D C84D 1.44(3) . ?
C83D H83D 0.9500 . ?
C84D C85D 1.34(3) . ?
C84D H84D 0.9500 . ?
C85D C86D 1.43(3) . ?
C85D H85D 0.9500 . ?
C86D H86D 0.9500 . ?
C91D C92D 1.536(17) . ?
C91D C96D 1.556(16) . ?
C91D H91D 1.0000 . ?
C92D C93D 1.514(16) . ?
C92D H92D 1.0000 . ?
C93D C94D 1.542(18) . ?
C93D H93G 0.9900 . ?
C93D H93H 0.9900 . ?
C94D C95D 1.58(3) . ?
C94D H94G 0.9900 . ?
C94D H94H 0.9900 . ?
C95D C96D 1.561(19) . ?
C95D H95G 0.9900 . ?
C95D H95H 0.9900 . ?
C96D H96G 0.9900 . ?
C96D H96H 0.9900 . ?
Cl1 O11 1.393(12) . ?
Cl1 O12 1.436(7) . ?
Cl1 O14 1.451(9) . ?
Cl1 O13 1.465(7) . ?
Cl2 O21 1.385(12) . ?
Cl2 O22 1.394(16) . ?
Cl2 O24 1.413(9) . ?
Cl2 O23 1.426(10) . ?
Cl3 O32 1.414(11) . ?
Cl3 O34 1.439(9) . ?
Cl3 O31 1.433(14) . ?
Cl3 O33 1.487(9) . ?
Cl4 O43 1.433(10) . ?
Cl4 O42 1.435(9) . ?
Cl4 O41 1.460(8) . ?
Cl4 O44 1.457(7) . ?
Cl5 O52 1.418(13) . ?
Cl5 O53 1.450(9) . ?
Cl5 O51 1.463(11) . ?
Cl5 O54 1.472(11) . ?
Cl6 O61 1.36(3) . ?
Cl6 O63 1.372(15) . ?
Cl6 O64 1.41(3) . ?
Cl6 O62 1.446(11) . ?
Cl7 O72 1.388(12) . ?
Cl7 O73 1.388(13) . ?
Cl7 O74 1.444(10) . ?
Cl7 O71 1.460(17) . ?
Cl8 O82 1.386(13) . ?
Cl8 O83 1.447(12) . ?
Cl8 O84 1.438(11) . ?
Cl8 O81 1.444(10) . ?
Cl9 O91 1.396(18) . ?
Cl9 O94 1.409(13) . ?
Cl9 O93 1.415(14) . ?
Cl9 O92 1.420(12) . ?
Cl10 O101 1.333(12) . ?
Cl10 O104 1.428(15) . ?
Cl10 O102 1.399(10) . ?
Cl10 O103 1.457(12) . ?
Cl11 O114 1.30(2) . ?
Cl11 O113 1.438(12) . ?
Cl11 O112 1.449(12) . ?
Cl11 O111 1.470(13) . ?
Cl12 O124 1.369(15) . ?
Cl12 O121 1.408(14) . ?
Cl12 O123 1.449(14) . ?
Cl12 O122 1.528(13) . ?
Cl13 O134 1.475(19) . ?
Cl13 O132 1.484(18) . ?
Cl13 O131 1.503(18) . ?
Cl13 O133 1.516(19) . ?
Cl14 O142 1.19(2) . ?
Cl14 O141 1.391(15) . ?
Cl14 O144 1.45(3) . ?
Cl14 O143 1.44(2) . ?
Cl15 O152 1.480(19) . ?
Cl15 O153 1.491(18) . ?
Cl15 O154 1.511(19) . ?
Cl15 O151 1.51(2) . ?
Cl16 O162 1.65(4) . ?
Cl16 O163 1.66(4) . ?
Cl16 O164 1.67(4) . ?
Cl16 O161 1.68(4) . ?
O1M C1M 1.51(2) . ?
O2M C2M 1.46(3) . ?
O3M C3M 1.92(4) . ?
O4M C4M 1.54(3) . ?
O5M C5M 1.42(3) . ?
O6M C6M 1.55(5) . ?
O7M C7M 1.62(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O15W 0.88 2.00 2.831(17) 157.2 2_656
N2A H2A1 O62 0.92 2.03 2.943(13) 172.4 1_655
N2A H2A2 O3C 0.92 1.92 2.794(13) 158.1 .
N3A H3A1 O19W 0.92 2.22 3.004(18) 142.7 .
N3A H3A2 O23W 0.92 1.92 2.838(18) 173.0 .
N4A H4A O13W 0.88 2.16 2.995(14) 159.3 .
N6A H6A2 O18W 0.92 1.86 2.750(16) 162.7 .
N6A H6A1 O1C 0.92 1.86 2.729(13) 157.3 .
N7A H7A2 O5M 0.92 1.90 2.805(15) 166.6 1_565
N7A H7A1 O22W 0.92 2.04 2.902(15) 155.4 .
N1B H1B O14 0.88 2.14 2.990(11) 162.4 2_655
N2B H2B1 O2W 0.92 2.22 2.986(17) 139.7 .
N2B H2B2 O20W 0.92 1.88 2.798(12) 175.7 .
N3B H3B1 O4D 0.92 1.92 2.816(12) 164.5 .
N3B H3B2 O10W 0.92 1.91 2.790(13) 159.4 .
N5B H5B O154 0.88 2.16 2.98(3) 155.8 .
N5B H5B O154 0.88 2.16 2.98(3) 155.8 .
N6B H6B1 O7W 0.92 1.81 2.66(3) 152.8 .
N6B H6B2 O14W 0.92 2.06 2.90(2) 150.6 .
N7B H7B1 O2D 0.92 1.90 2.775(10) 157.3 .
N7B H7B2 O33 0.92 2.10 3.012(12) 169.5 2_645
N8B H8B O9W 0.88 2.09 2.867(13) 146.6 2_655
N2C H2C1 O3A 0.92 1.95 2.849(12) 166.2 .
N2C H2C2 O122 0.92 1.99 2.905(14) 173.4 .
N2C H2C2 O123 0.92 2.65 3.20(2) 118.7 .
N3C H3C1 O12W 0.92 1.95 2.814(13) 154.9 .
N3C H3C2 O24W 0.92 2.03 2.869(19) 150.5 .
N4C H4C O63 0.88 2.23 3.084(14) 164.9 2_646
N5C H5C O32W 0.88 2.13 2.92(3) 148.1 2_646
N6C H6C1 O103 0.92 2.12 2.83(2) 133.9 .
N6C H6C2 O1A 0.92 2.00 2.854(13) 153.9 .
N7C H7C2 O74 0.92 2.12 2.981(16) 156.1 .
N8C H8C O3M 0.88 2.34 3.076(16) 141.5 .
N1D H1D O1M 0.88 2.01 2.873(12) 166.8 1_655
N2D H2D2 O13 0.92 2.14 2.943(11) 144.8 1_655
N2D H2D1 O1D 0.92 1.97 2.543(13) 119.0 .
N2D H2D1 O12 0.92 2.24 2.920(12) 130.2 1_655
N3D H3D1 O4B 0.92 1.87 2.788(11) 172.9 .
N3D H3D2 O44 0.92 2.07 2.982(11) 169.6 2_645
N4D H4D O17W 0.88 1.99 2.865(14) 178.6 1_544
N5D H5D O32 0.88 2.27 3.147(13) 171.6 1_545
N6D H6D1 O1W 0.92 2.02 2.85(2) 148.5 1_545
N6D H6D2 O16W 0.92 1.92 2.805(12) 159.8 .
N7D H7D1 O2B 0.92 1.90 2.797(12) 164.4 .
N7D H7D2 O4M 0.92 1.96 2.815(14) 154.3 1_655
N8D H8D O54 0.88 2.20 3.046(14) 160.4 1_655
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
C92A N1A C1A O1A 4.5(18) . . . . ?
C92A N1A C1A C2A -174.6(11) . . . . ?
O1A C1A C2A N2A 31.2(14) . . . . ?
N1A C1A C2A N2A -149.6(10) . . . . ?
O1A C1A C2A C3A -85.5(12) . . . . ?
N1A C1A C2A C3A 93.7(12) . . . . ?
C4A N2A C2A C1A 73.1(11) . . . . ?
C4A N2A C2A C3A -170.4(10) . . . . ?
C1A C2A C3A C21A -77.5(12) . . . . ?
N2A C2A C3A C21A 167.0(10) . . . . ?
C2A N2A C4A C31A 178.6(10) . . . . ?
C6A N3A C5A C34A -161.7(13) . . . . ?
C5A N3A C6A C7A -167.0(12) . . . . ?
C5A N3A C6A C8A 72.7(15) . . . . ?
N3A C6A C7A C41A -162.2(12) . . . . ?
C8A C6A C7A C41A -44.8(17) . . . . ?
C51A N4A C8A O2A 0(3) . . . . ?
C51A N4A C8A C6A 176.8(14) . . . . ?
N3A C6A C8A O2A 35.4(19) . . . . ?
C7A C6A C8A O2A -82.8(18) . . . . ?
N3A C6A C8A N4A -141.7(14) . . . . ?
C7A C6A C8A N4A 100.2(17) . . . . ?
C52A N5A C9A O3A 11(2) . . . . ?
C52A N5A C9A C10A -177.8(14) . . . . ?
O3A C9A C10A N6A 30.3(18) . . . . ?
N5A C9A C10A N6A -141.3(12) . . . . ?
O3A C9A C10A C11A -88.3(15) . . . . ?
N5A C9A C10A C11A 100.1(14) . . . . ?
C12A N6A C10A C9A 72.5(13) . . . . ?
C12A N6A C10A C11A -169.2(11) . . . . ?
C9A C10A C11A C61A -76.6(13) . . . . ?
N6A C10A C11A C61A 165.3(11) . . . . ?
C10A N6A C12A C71A -170.7(11) . . . . ?
C14A N7A C13A C74A -174.3(11) . . . . ?
C13A N7A C14A C15A -159.9(12) . . . . ?
C13A N7A C14A C16A 74.3(13) . . . . ?
N7A C14A C15A C81A -62.9(16) . . . . ?
C16A C14A C15A C81A 59.7(15) . . . . ?
C91A N8A C16A O4A -8(2) . . . . ?
C91A N8A C16A C14A 168.9(12) . . . . ?
N7A C14A C16A O4A 14.8(17) . . . . ?
C15A C14A C16A O4A -112.3(14) . . . . ?
N7A C14A C16A N8A -162.5(11) . . . . ?
C15A C14A C16A N8A 70.5(15) . . . . ?
C2A C3A C21A C26A 101.2(14) . . . . ?
C2A C3A C21A C22A -79.6(16) . . . . ?
C26A C21A C22A C23A -1(2) . . . . ?
C3A C21A C22A C23A 179.6(13) . . . . ?
C21A C22A C23A C24A 3(3) . . . . ?
C22A C23A C24A C25A -2(2) . . . . ?
C23A C24A C25A C26A 0(2) . . . . ?
C22A C21A C26A C25A -1(2) . . . . ?
C3A C21A C26A C25A 178.2(13) . . . . ?
C24A C25A C26A C21A 2(2) . . . . ?
N2A C4A C31A C32A 95.3(18) . . . . ?
N2A C4A C31A C36A -87.7(14) . . . . ?
C36A C31A C32A C33A 1(3) . . . . ?
C4A C31A C32A C33A 177.6(17) . . . . ?
C31A C32A C33A C34A -1(3) . . . . ?
C32A C33A C34A C35A 1(3) . . . . ?
C32A C33A C34A C5A -175.3(16) . . . . ?
N3A C5A C34A C35A -69(2) . . . . ?
N3A C5A C34A C33A 107.1(16) . . . . ?
C33A C34A C35A C36A 0(3) . . . . ?
C5A C34A C35A C36A 175.8(15) . . . . ?
C34A C35A C36A C31A -1(3) . . . . ?
C32A C31A C36A C35A 0(2) . . . . ?
C4A C31A C36A C35A -176.7(13) . . . . ?
C6A C7A C41A C42A -54.3(17) . . . . ?
C6A C7A C41A C46A 124.2(15) . . . . ?
C46A C41A C42A C43A 1.2(14) . . . . ?
C7A C41A C42A C43A 179.7(14) . . . . ?
C41A C42A C43A C44A -0.4(17) . . . . ?
C42A C43A C44A C45A -1(3) . . . . ?
C43A C44A C45A C46A 2(3) . . . . ?
C44A C45A C46A C41A -1(2) . . . . ?
C42A C41A C46A C45A 0(2) . . . . ?
C7A C41A C46A C45A -179.0(13) . . . . ?
C8A N4A C51A C56A -133.4(16) . . . . ?
C8A N4A C51A C52A 104.8(16) . . . . ?
C9A N5A C52A C53A 56(2) . . . . ?
C9A N5A C52A C51A -75.5(18) . . . . ?
N4A C51A C52A C53A 173.1(11) . . . . ?
C56A C51A C52A C53A 48.0(16) . . . . ?
N4A C51A C52A N5A -59.4(14) . . . . ?
C56A C51A C52A N5A 175.5(12) . . . . ?
N5A C52A C53A C54A -177.0(14) . . . . ?
C51A C52A C53A C54A -48.7(18) . . . . ?
C52A C53A C54A C55A 56.8(19) . . . . ?
C53A C54A C55A C56A -65(2) . . . . ?
N4A C51A C56A C55A -175.6(13) . . . . ?
C52A C51A C56A C55A -51.5(16) . . . . ?
C54A C55A C56A C51A 66(2) . . . . ?
C10A C11A C61A C66A -94.0(15) . . . . ?
C10A C11A C61A C62A 85.8(18) . . . . ?
C66A C61A C62A C63A -9(3) . . . . ?
C11A C61A C62A C63A 171.6(17) . . . . ?
C61A C62A C63A C64A 10(3) . . . . ?
C62A C63A C64A C65A -5(3) . . . . ?
C63A C64A C65A C66A -1(2) . . . . ?
C64A C65A C66A C61A 2(2) . . . . ?
C62A C61A C66A C65A 2(2) . . . . ?
C11A C61A C66A C65A -177.8(13) . . . . ?
N6A C12A C71A C76A -57.1(17) . . . . ?
N6A C12A C71A C72A 128.5(12) . . . . ?
C76A C71A C72A C73A 3.2(19) . . . . ?
C12A C71A C72A C73A 178.2(13) . . . . ?
C71A C72A C73A C74A -2(2) . . . . ?
C72A C73A C74A C75A 1.3(19) . . . . ?
C72A C73A C74A C13A -178.3(12) . . . . ?
N7A C13A C74A C75A -94.0(15) . . . . ?
N7A C13A C74A C73A 85.5(15) . . . . ?
C73A C74A C75A C76A -2(2) . . . . ?
C13A C74A C75A C76A 177.8(14) . . . . ?
C74A C75A C76A C71A 3(2) . . . . ?
C72A C71A C76A C75A -4(2) . . . . ?
C12A C71A C76A C75A -178.2(14) . . . . ?
C14A C15A C81A C82A 88.5(19) . . . . ?
C14A C15A C81A C86A -95.0(16) . . . . ?
C15A C81A C82A C83A 178(2) . . . . ?
C86A C81A C82A C83A 2(3) . . . . ?
C81A C82A C83A C84A 6(4) . . . . ?
C82A C83A C84A C85A -12(4) . . . . ?
C83A C84A C85A C86A 10(3) . . . . ?
C84A C85A C86A C81A -1(3) . . . . ?
C82A C81A C86A C85A -4(2) . . . . ?
C15A C81A C86A C85A 178.8(14) . . . . ?
C16A N8A C91A C92A 108.7(14) . . . . ?
C16A N8A C91A C96A -131.7(14) . . . . ?
N8A C91A C92A C93A 172.6(10) . . . . ?
C96A C91A C92A C93A 54.2(17) . . . . ?
N8A C91A C92A N1A -61.3(14) . . . . ?
C96A C91A C92A N1A -179.7(12) . . . . ?
C1A N1A C92A C91A -68.3(16) . . . . ?
C1A N1A C92A C93A 62.9(16) . . . . ?
C91A C92A C93A C94A -56.7(16) . . . . ?
N1A C92A C93A C94A 174.8(12) . . . . ?
C92A C93A C94A C95A 56.9(18) . . . . ?
C93A C94A C95A C96A -61.6(17) . . . . ?
C94A C95A C96A C91A 60.2(18) . . . . ?
C92A C91A C96A C95A -53.1(19) . . . . ?
N8A C91A C96A C95A -174.8(14) . . . . ?
C92B N1B C1B O1B -11.4(16) . . . . ?
C92B N1B C1B C2B 170.0(9) . . . . ?
C4B N2B C2B C3B -156.3(9) . . . . ?
C4B N2B C2B C1B 78.6(10) . . . . ?
O1B C1B C2B N2B 16.0(13) . . . . ?
N1B C1B C2B N2B -165.4(8) . . . . ?
O1B C1B C2B C3B -107.9(11) . . . . ?
N1B C1B C2B C3B 70.7(11) . . . . ?
N2B C2B C3B C21B -69.6(12) . . . . ?
C1B C2B C3B C21B 51.7(12) . . . . ?
C2B N2B C4B C31B -165.8(9) . . . . ?
C6B N3B C5B C34B -174.5(11) . . . . ?
C5B N3B C6B C7B -172.2(11) . . . . ?
C5B N3B C6B C8B 65.7(14) . . . . ?
N3B C6B C7B C41B 156.7(10) . . . . ?
C8B C6B C7B C41B -87.3(13) . . . . ?
C51B N4B C8B O2B 7(3) . . . . ?
C51B N4B C8B C6B -164.3(14) . . . . ?
C7B C6B C8B O2B -74.2(17) . . . . ?
N3B C6B C8B O2B 44.5(18) . . . . ?
C7B C6B C8B N4B 97.2(15) . . . . ?
N3B C6B C8B N4B -144.1(13) . . . . ?
C52B N5B C9B O3B -7(3) . . . . ?
C52B N5B C9B C10B 176.4(14) . . . . ?
C12B N6B C10B C11B -173.1(17) . . . . ?
C12B N6B C10B C9B 69.4(19) . . . . ?
N5B C9B C10B N6B -161.7(13) . . . . ?
O3B C9B C10B N6B 21.3(17) . . . . ?
N5B C9B C10B C11B 78.6(17) . . . . ?
O3B C9B C10B C11B -98.5(15) . . . . ?
N6B C10B C11B C61B 66.0(18) . . . . ?
C9B C10B C11B C61B -173.8(13) . . . . ?
C10B N6B C12B C71B -160.4(18) . . . . ?
C14B N7B C13B C74B -173.8(9) . . . . ?
C13B N7B C14B C15B -167.7(8) . . . . ?
C13B N7B C14B C16B 72.3(10) . . . . ?
N7B C14B C15B C81B 172.4(8) . . . . ?
C16B C14B C15B C81B -69.9(10) . . . . ?
C91B N8B C16B O4B 5.0(16) . . . . ?
C91B N8B C16B C14B -175.1(9) . . . . ?
N7B C14B C16B O4B 32.3(12) . . . . ?
C15B C14B C16B O4B -86.7(11) . . . . ?
N7B C14B C16B N8B -147.6(9) . . . . ?
C15B C14B C16B N8B 93.4(10) . . . . ?
C2B C3B C21B C22B 80.2(13) . . . . ?
C2B C3B C21B C26B -100.0(11) . . . . ?
C26B C21B C22B C23B 1.1(16) . . . . ?
C3B C21B C22B C23B -179.2(11) . . . . ?
C21B C22B C23B C24B -2(2) . . . . ?
C22B C23B C24B C25B 0(2) . . . . ?
C23B C24B C25B C26B 2(2) . . . . ?
C24B C25B C26B C21B -2.6(17) . . . . ?
C22B C21B C26B C25B 1.0(15) . . . . ?
C3B C21B C26B C25B -178.8(10) . . . . ?
N2B C4B C31B C36B 96.0(13) . . . . ?
N2B C4B C31B C32B -78.2(14) . . . . ?
C36B C31B C32B C33B 2(2) . . . . ?
C4B C31B C32B C33B 176.4(12) . . . . ?
C31B C32B C33B C34B -1(2) . . . . ?
C32B C33B C34B C35B 1(2) . . . . ?
C32B C33B C34B C5B 179.3(13) . . . . ?
N3B C5B C34B C33B -68.0(16) . . . . ?
N3B C5B C34B C35B 110.4(15) . . . . ?
C33B C34B C35B C36B -3(3) . . . . ?
C5B C34B C35B C36B 179.0(16) . . . . ?
C34B C35B C36B C31B 4(3) . . . . ?
C32B C31B C36B C35B -4(2) . . . . ?
C4B C31B C36B C35B -178.1(14) . . . . ?
C6B C7B C41B C46B 104.2(17) . . . . ?
C6B C7B C41B C42B -82.5(17) . . . . ?
C46B C41B C42B C43B -10(2) . . . . ?
C7B C41B C42B C43B 176.9(14) . . . . ?
C41B C42B C43B C44B 5(3) . . . . ?
C42B C43B C44B C45B 1(3) . . . . ?
C43B C44B C45B C46B -3(3) . . . . ?
C42B C41B C46B C45B 7(3) . . . . ?
C7B C41B C46B C45B -179.1(17) . . . . ?
C44B C45B C46B C41B -1(3) . . . . ?
C8B N4B C51B C52B -72.2(19) . . . . ?
C8B N4B C51B C56B 57(2) . . . . ?
N4B C51B C52B N5B -55.4(13) . . . . ?
C56B C51B C52B N5B 174.3(10) . . . . ?
N4B C51B C52B C53B -178.6(11) . . . . ?
C56B C51B C52B C53B 51.2(15) . . . . ?
C9B N5B C52B C51B 110.7(16) . . . . ?
C9B N5B C52B C53B -123.7(17) . . . . ?
C51B C52B C53B C54B -51.1(16) . . . . ?
N5B C52B C53B C54B -174.2(12) . . . . ?
C52B C53B C54B C55B 53.8(17) . . . . ?
C53B C54B C55B C56B -60.0(18) . . . . ?
N4B C51B C56B C55B -179.9(11) . . . . ?
C52B C51B C56B C55B -52.5(15) . . . . ?
C54B C55B C56B C51B 60.0(18) . . . . ?
C10B C11B C61B C62B -121.0(17) . . . . ?
C10B C11B C61B C66B 61(2) . . . . ?
C66B C61B C62B C63B -3.2(18) . . . . ?
C11B C61B C62B C63B 178.8(17) . . . . ?
C61B C62B C63B C64B -1.1(19) . . . . ?
C62B C63B C64B C65B 2(3) . . . . ?
C63B C64B C65B C66B 2(4) . . . . ?
C62B C61B C66B C65B 7(3) . . . . ?
C11B C61B C66B C65B -175(2) . . . . ?
C64B C65B C66B C61B -6(4) . . . . ?
N6B C12B C71B C72B -100(2) . . . . ?
N6B C12B C71B C76B 69(3) . . . . ?
C76B C71B C72B C73B 1(4) . . . . ?
C12B C71B C72B C73B 169.7(19) . . . . ?
C71B C72B C73B C74B 4(4) . . . . ?
C72B C73B C74B C75B -2(3) . . . . ?
C72B C73B C74B C13B 177.6(17) . . . . ?
N7B C13B C74B C75B 123.7(13) . . . . ?
N7B C13B C74B C73B -55.6(18) . . . . ?
C73B C74B C75B C76B -5(3) . . . . ?
C13B C74B C75B C76B 175.4(14) . . . . ?
C72B C71B C76B C75B -7(3) . . . . ?
C12B C71B C76B C75B -175.4(15) . . . . ?
C74B C75B C76B C71B 10(3) . . . . ?
C14B C15B C81B C86B -76.3(12) . . . . ?
C14B C15B C81B C82B 103.3(12) . . . . ?
C86B C81B C82B C83B -0.2(18) . . . . ?
C15B C81B C82B C83B -179.8(11) . . . . ?
C81B C82B C83B C84B 1.5(19) . . . . ?
C82B C83B C84B C85B -2.5(19) . . . . ?
C83B C84B C85B C86B 2(2) . . . . ?
C84B C85B C86B C81B -0.8(19) . . . . ?
C82B C81B C86B C85B -0.2(18) . . . . ?
C15B C81B C86B C85B 179.4(11) . . . . ?
C16B N8B C91B C96B 63.7(13) . . . . ?
C16B N8B C91B C92B -61.4(13) . . . . ?
C1B N1B C92B C93B -125.1(10) . . . . ?
C1B N1B C92B C91B 114.9(10) . . . . ?
N8B C91B C92B N1B -65.6(10) . . . . ?
C96B C91B C92B N1B 171.2(8) . . . . ?
N8B C91B C92B C93B 176.2(8) . . . . ?
C96B C91B C92B C93B 53.0(11) . . . . ?
N1B C92B C93B C94B -173.9(10) . . . . ?
C91B C92B C93B C94B -54.9(12) . . . . ?
C92B C93B C94B C95B 59.2(12) . . . . ?
C93B C94B C95B C96B -59.4(13) . . . . ?
C94B C95B C96B C91B 57.4(14) . . . . ?
N8B C91B C96B C95B -179.6(9) . . . . ?
C92B C91B C96B C95B -53.8(12) . . . . ?
C92C N1C C1C O1C 7.8(18) . . . . ?
C92C N1C C1C C2C -170.6(11) . . . . ?
C4C N2C C2C C1C 74.6(12) . . . . ?
C4C N2C C2C C3C -166.5(9) . . . . ?
O1C C1C C2C N2C 36.3(14) . . . . ?
N1C C1C C2C N2C -145.3(10) . . . . ?
O1C C1C C2C C3C -81.7(12) . . . . ?
N1C C1C C2C C3C 96.6(11) . . . . ?
N2C C2C C3C C21C 176.3(9) . . . . ?
C1C C2C C3C C21C -62.9(12) . . . . ?
C2C N2C C4C C31C 177.9(10) . . . . ?
C6C N3C C5C C34C -157.3(11) . . . . ?
C5C N3C C6C C7C -173.7(11) . . . . ?
C5C N3C C6C C8C 65.4(13) . . . . ?
N3C C6C C7C C41C 65.2(14) . . . . ?
C8C C6C C7C C41C -174.8(11) . . . . ?
C51C N4C C8C O2C 8(2) . . . . ?
C51C N4C C8C C6C -175.7(14) . . . . ?
N3C C6C C8C O2C 23.8(14) . . . . ?
C7C C6C C8C O2C -97.6(13) . . . . ?
N3C C6C C8C N4C -153.1(11) . . . . ?
C7C C6C C8C N4C 85.5(14) . . . . ?
C52C N5C C9C O3C 7(3) . . . . ?
C52C N5C C9C C10C -173.0(14) . . . . ?
O3C C9C C10C C11C -82.7(17) . . . . ?
N5C C9C C10C C11C 97.1(15) . . . . ?
O3C C9C C10C N6C 37.6(18) . . . . ?
N5C C9C C10C N6C -142.6(12) . . . . ?
C12C N6C C10C C11C -168.9(11) . . . . ?
C12C N6C C10C C9C 69.9(13) . . . . ?
C9C C10C C11C C61C -115.0(13) . . . . ?
N6C C10C C11C C61C 126.4(12) . . . . ?
C10C N6C C12C C71C -164.3(10) . . . . ?
C14C N7C C13C C74C -176.1(15) . . . . ?
C13C N7C C14C C15C -164.4(13) . . . . ?
C13C N7C C14C C16C 65.3(16) . . . . ?
N7C C14C C15C C81' 67.9(18) . . . . ?
C16C C14C C15C C81' -167.0(15) . . . . ?
N7C C14C C15C C81C -94.9(16) . . . . ?
C16C C14C C15C C81C 30.2(19) . . . . ?
C91C N8C C16C O4C -6(2) . . . . ?
C91C N8C C16C C14C -178.9(13) . . . . ?
N7C C14C C16C O4C 19.6(19) . . . . ?
C15C C14C C16C O4C -108.3(17) . . . . ?
N7C C14C C16C N8C -167.2(12) . . . . ?
C15C C14C C16C N8C 64.9(17) . . . . ?
C2C C3C C21C C26C 112.8(13) . . . . ?
C2C C3C C21C C22C -67.9(14) . . . . ?
C26C C21C C22C C23C -1.4(19) . . . . ?
C3C C21C C22C C23C 179.3(11) . . . . ?
C21C C22C C23C C24C 0(2) . . . . ?
C22C C23C C24C C25C 0(2) . . . . ?
C23C C24C C25C C26C 0(2) . . . . ?
C24C C25C C26C C21C -1(2) . . . . ?
C22C C21C C26C C25C 1(2) . . . . ?
C3C C21C C26C C25C -179.3(13) . . . . ?
N2C C4C C31C C32C 83.3(15) . . . . ?
N2C C4C C31C C36C -95.3(14) . . . . ?
C36C C31C C32C C33C -6(2) . . . . ?
C4C C31C C32C C33C 175.4(12) . . . . ?
C31C C32C C33C C34C 7(2) . . . . ?
C32C C33C C34C C35C -0.5(19) . . . . ?
C32C C33C C34C C5C 176.0(13) . . . . ?
N3C C5C C34C C33C 129.8(13) . . . . ?
N3C C5C C34C C35C -54.0(18) . . . . ?
C33C C34C C35C C36C -6.7(19) . . . . ?
C5C C34C C35C C36C 176.9(13) . . . . ?
C34C C35C C36C C31C 8(2) . . . . ?
C32C C31C C36C C35C -2(2) . . . . ?
C4C C31C C36C C35C 177.2(13) . . . . ?
C6C C7C C41C C46C -112.6(15) . . . . ?
C6C C7C C41C C42C 71.1(19) . . . . ?
C46C C41C C42C C43C 6(3) . . . . ?
C7C C41C C42C C43C -178(2) . . . . ?
C41C C42C C43C C44C -1(4) . . . . ?
C42C C43C C44C C45C -7(4) . . . . ?
C43C C44C C45C C46C 9(4) . . . . ?
C42C C41C C46C C45C -3(3) . . . . ?
C7C C41C C46C C45C -179.4(16) . . . . ?
C44C C45C C46C C41C -4(3) . . . . ?
C8C N4C C51C C52C 95.8(19) . . . . ?
C8C N4C C51C C56C -134.2(16) . . . . ?
N4C C51C C52C N5C -58.1(17) . . . . ?
C56C C51C C52C N5C 177.4(13) . . . . ?
N4C C51C C52C C53C 173.4(11) . . . . ?
C56C C51C C52C C53C 48.8(19) . . . . ?
C9C N5C C52C C51C -72.6(19) . . . . ?
C9C N5C C52C C53C 60(2) . . . . ?
C51C C52C C53C C54C -48(2) . . . . ?
N5C C52C C53C C54C 179.6(19) . . . . ?
C52C C53C C54C C55C 50(3) . . . . ?
C53C C54C C55C C56C -53(2) . . . . ?
C52C C51C C56C C55C -48(2) . . . . ?
N4C C51C C56C C55C -178.9(17) . . . . ?
C54C C55C C56C C51C 50(2) . . . . ?
C10C C11C C61C C66C 68.5(18) . . . . ?
C10C C11C C61C C62C -113.5(16) . . . . ?
C66C C61C C62C C63C 2(2) . . . . ?
C11C C61C C62C C63C -176.5(15) . . . . ?
C61C C62C C63C C64C 2(3) . . . . ?
C62C C63C C64C C65C -5(3) . . . . ?
C63C C64C C65C C66C 4(4) . . . . ?
C62C C61C C66C C65C -3(2) . . . . ?
C11C C61C C66C C65C 174.7(17) . . . . ?
C64C C65C C66C C61C 1(3) . . . . ?
N6C C12C C71C C72C -58.1(18) . . . . ?
N6C C12C C71C C76C 125.4(14) . . . . ?
C76C C71C C72C C73C 2(2) . . . . ?
C12C C71C C72C C73C -175.0(15) . . . . ?
C71C C72C C73C C74C -10(3) . . . . ?
C72C C73C C74C C75C 16(3) . . . . ?
C72C C73C C74C C13C -179.8(18) . . . . ?
N7C C13C C74C C73C -70(3) . . . . ?
N7C C13C C74C C75C 94(2) . . . . ?
C73C C74C C75C C76C -15(3) . . . . ?
C13C C74C C75C C76C -179.8(17) . . . . ?
C74C C75C C76C C71C 7(3) . . . . ?
C72C C71C C76C C75C 0(2) . . . . ?
C12C C71C C76C C75C 176.2(15) . . . . ?
C14C C15C C81C C82C -106.5(17) . . . . ?
C81' C15C C81C C82C 94(2) . . . . ?
C14C C15C C81C C86C 77(2) . . . . ?
C81' C15C C81C C86C -83(2) . . . . ?
C86C C81C C82C C83C -1.1(17) . . . . ?
C15C C81C C82C C83C -177.9(16) . . . . ?
C81C C82C C83C C84C 5.3(18) . . . . ?
C82C C83C C84C C85C -13(3) . . . . ?
C83C C84C C85C C86C 16(3) . . . . ?
C82C C81C C86C C85C 4(3) . . . . ?
C15C C81C C86C C85C -178.7(18) . . . . ?
C84C C85C C86C C81C -11(3) . . . . ?
C14C C15C C81' C86' 73(3) . . . . ?
C81C C15C C81' C86' -126(3) . . . . ?
C14C C15C C81' C82' -105(3) . . . . ?
C81C C15C C81' C82' 56(3) . . . . ?
C86' C81' C82' C83' 4(2) . . . . ?
C15C C81' C82' C83' -178(3) . . . . ?
C81' C82' C83' C84' 1(2) . . . . ?
C82' C83' C84' C85' -1(5) . . . . ?
C83' C84' C85' C86' -5(7) . . . . ?
C84' C85' C86' C81' 11(7) . . . . ?
C82' C81' C86' C85' -10(5) . . . . ?
C15C C81' C86' C85' 172(4) . . . . ?
C16C N8C C91C C92C 98.1(16) . . . . ?
C16C N8C C91C C96C -138.7(15) . . . . ?
C1C N1C C92C C91C -70.3(15) . . . . ?
C1C N1C C92C C93C 60.0(17) . . . . ?
N8C C91C C92C N1C -62.3(13) . . . . ?
C96C C91C C92C N1C 177.2(10) . . . . ?
N8C C91C C92C C93C 167.6(10) . . . . ?
C96C C91C C92C C93C 47.1(15) . . . . ?
N1C C92C C93C C94C 179(2) . . . . ?
C91C C92C C93C C94C -52(2) . . . . ?
C92C C93C C94C C95C 57(2) . . . . ?
C93C C94C C95C C96C -57(2) . . . . ?
N8C C91C C96C C95C -171.5(17) . . . . ?
C92C C91C C96C C95C -48(2) . . . . ?
C94C C95C C96C C91C 55(2) . . . . ?
C92D N1D C1D O1D -8.8(17) . . . . ?
C92D N1D C1D C2D 169.5(9) . . . . ?
C4D N2D C2D C1D 109.8(11) . . . . ?
C4D N2D C2D C3D -126.3(10) . . . . ?
O1D C1D C2D N2D 3.7(13) . . . . ?
N1D C1D C2D N2D -174.7(9) . . . . ?
O1D C1D C2D C3D -115.8(11) . . . . ?
N1D C1D C2D C3D 65.8(12) . . . . ?
N2D C2D C3D C21D 75.2(11) . . . . ?
C1D C2D C3D C21D -166.7(8) . . . . ?
C2D N2D C4D C31D -157.3(9) . . . . ?
C6D N3D C5D C34D 169.8(8) . . . . ?
C5D N3D C6D C8D 62.5(10) . . . . ?
C5D N3D C6D C7D -178.5(8) . . . . ?
N3D C6D C7D C41D 163.7(8) . . . . ?
C8D C6D C7D C41D -79.5(10) . . . . ?
C51D N4D C8D O2D 1(2) . . . . ?
C51D N4D C8D C6D -171.7(11) . . . . ?
N3D C6D C8D N4D -147.9(10) . . . . ?
C7D C6D C8D N4D 95.7(12) . . . . ?
N3D C6D C8D O2D 39.2(13) . . . . ?
C7D C6D C8D O2D -77.3(12) . . . . ?
C52D N5D C9D O3D -5.1(18) . . . . ?
C52D N5D C9D C10D 170.4(10) . . . . ?
C12D N6D C10D C9D 65.8(12) . . . . ?
C12D N6D C10D C11D -175.2(10) . . . . ?
O3D C9D C10D N6D 14.1(13) . . . . ?
N5D C9D C10D N6D -162.0(9) . . . . ?
O3D C9D C10D C11D -105.1(11) . . . . ?
N5D C9D C10D C11D 78.8(11) . . . . ?
N6D C10D C11D C61D 66.2(11) . . . . ?
C9D C10D C11D C61D -174.3(9) . . . . ?
C10D N6D C12D C71D -164.9(10) . . . . ?
C14D N7D C13D C74D -176.5(9) . . . . ?
C13D N7D C14D C16D 66.3(12) . . . . ?
C13D N7D C14D C15D -173.4(10) . . . . ?
N7D C14D C15D C81D 177.1(10) . . . . ?
C16D C14D C15D C81D -61.8(14) . . . . ?
C91D N8D C16D O4D 2.3(17) . . . . ?
C91D N8D C16D C14D -179.3(9) . . . . ?
N7D C14D C16D O4D 34.2(14) . . . . ?
C15D C14D C16D O4D -86.5(13) . . . . ?
N7D C14D C16D N8D -144.3(9) . . . . ?
C15D C14D C16D N8D 95.0(12) . . . . ?
C2D C3D C21D C26D -94.5(13) . . . . ?
C2D C3D C21D C22D 83.2(14) . . . . ?
C26D C21D C22D C23D 0(2) . . . . ?
C3D C21D C22D C23D -178.0(13) . . . . ?
C21D C22D C23D C24D 2(2) . . . . ?
C22D C23D C24D C25D -2(2) . . . . ?
C23D C24D C25D C26D 0(2) . . . . ?
C22D C21D C26D C25D -1.9(19) . . . . ?
C3D C21D C26D C25D 175.8(12) . . . . ?
C24D C25D C26D C21D 2(2) . . . . ?
N2D C4D C31D C36D -90.3(14) . . . . ?
N2D C4D C31D C32D 90.6(13) . . . . ?
C36D C31D C32D C33D 3.9(18) . . . . ?
C4D C31D C32D C33D -177.0(12) . . . . ?
C31D C32D C33D C34D -0.8(18) . . . . ?
C32D C33D C34D C35D -1.8(17) . . . . ?
C32D C33D C34D C5D -178.0(11) . . . . ?
N3D C5D C34D C33D 96.2(12) . . . . ?
N3D C5D C34D C35D -80.0(12) . . . . ?
C33D C34D C35D C36D 1.4(16) . . . . ?
C5D C34D C35D C36D 177.7(10) . . . . ?
C32D C31D C36D C35D -4.2(17) . . . . ?
C4D C31D C36D C35D 176.7(11) . . . . ?
C34D C35D C36D C31D 1.6(17) . . . . ?
C6D C7D C41D C42D 91.2(12) . . . . ?
C6D C7D C41D C46D -92.7(12) . . . . ?
C46D C41D C42D C43D 2.5(19) . . . . ?
C7D C41D C42D C43D 178.8(12) . . . . ?
C41D C42D C43D C44D -1(2) . . . . ?
C42D C43D C44D C45D -1(2) . . . . ?
C43D C44D C45D C46D 3(2) . . . . ?
C44D C45D C46D C41D -1.6(19) . . . . ?
C42D C41D C46D C45D -1.1(17) . . . . ?
C7D C41D C46D C45D -177.4(11) . . . . ?
C8D N4D C51D C52D -69.2(14) . . . . ?
C8D N4D C51D C56D 58.5(18) . . . . ?
C9D N5D C52D C51D 105.3(12) . . . . ?
C9D N5D C52D C53D -130.1(12) . . . . ?
N4D C51D C52D N5D -62.0(12) . . . . ?
C56D C51D C52D N5D 172.8(9) . . . . ?
N4D C51D C52D C53D 176.8(9) . . . . ?
C56D C51D C52D C53D 51.5(13) . . . . ?
N5D C52D C53D C54D -170.8(12) . . . . ?
C51D C52D C53D C54D -46.2(16) . . . . ?
C52D C53D C54D C55D 51.0(18) . . . . ?
C53D C54D C55D C56D -55.6(17) . . . . ?
C52D C51D C56D C55D -53.9(16) . . . . ?
N4D C51D C56D C55D -179.4(12) . . . . ?
C54D C55D C56D C51D 55.4(18) . . . . ?
C10D C11D C61D C62D 62.1(15) . . . . ?
C10D C11D C61D C66D -121.4(12) . . . . ?
C66D C61D C62D C63D -1(2) . . . . ?
C11D C61D C62D C63D 175.4(13) . . . . ?
C61D C62D C63D C64D 2(2) . . . . ?
C62D C63D C64D C65D -6(2) . . . . ?
C63D C64D C65D C66D 9(3) . . . . ?
C64D C65D C66D C61D -7(2) . . . . ?
C62D C61D C66D C65D 4(2) . . . . ?
C11D C61D C66D C65D -173.2(13) . . . . ?
N6D C12D C71D C76D 95.6(15) . . . . ?
N6D C12D C71D C72D -86.8(15) . . . . ?
C76D C71D C72D C73D -2(2) . . . . ?
C12D C71D C72D C73D -179.4(13) . . . . ?
C71D C72D C73D C74D 2(2) . . . . ?
C72D C73D C74D C75D -2(2) . . . . ?
C72D C73D C74D C13D -178.9(13) . . . . ?
N7D C13D C74D C73D -41.7(15) . . . . ?
N7D C13D C74D C75D 141.0(10) . . . . ?
C73D C74D C75D C76D 1.2(18) . . . . ?
C13D C74D C75D C76D 178.3(11) . . . . ?
C74D C75D C76D C71D -1.0(18) . . . . ?
C72D C71D C76D C75D 1(2) . . . . ?
C12D C71D C76D C75D 179.0(11) . . . . ?
C14D C15D C81D C86D -74.8(16) . . . . ?
C14D C15D C81D C82D 101.8(16) . . . . ?
C86D C81D C82D C83D -3(3) . . . . ?
C15D C81D C82D C83D -179.6(17) . . . . ?
C81D C82D C83D C84D 1(3) . . . . ?
C82D C83D C84D C85D 1(4) . . . . ?
C83D C84D C85D C86D -1(4) . . . . ?
C82D C81D C86D C85D 3(3) . . . . ?
C15D C81D C86D C85D 179.4(18) . . . . ?
C84D C85D C86D C81D -1(4) . . . . ?
C16D N8D C91D C92D -69.1(12) . . . . ?
C16D N8D C91D C96D 60.1(14) . . . . ?
C1D N1D C92D C93D -121.3(12) . . . . ?
C1D N1D C92D C91D 119.4(11) . . . . ?
N8D C91D C92D N1D -62.9(10) . . . . ?
C96D C91D C92D N1D 171.8(8) . . . . ?
N8D C91D C92D C93D 177.6(9) . . . . ?
C96D C91D C92D C93D 52.3(12) . . . . ?
N1D C92D C93D C94D -177.6(13) . . . . ?
C91D C92D C93D C94D -57.9(16) . . . . ?
C92D C93D C94D C95D 62.4(16) . . . . ?
C93D C94D C95D C96D -61.3(14) . . . . ?
N8D C91D C96D C95D -178.1(12) . . . . ?
C92D C91D C96D C95D -51.6(15) . . . . ?
C94D C95D C96D C91D 55.8(15) . . . . ?
