#------------------------------------------------------------------------------
#$Date: 2015-07-05 10:16:06 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140043 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/07/1520755.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_1520755
loop_
_publ_author_name
'Danjo, Hiroshi'
'Kidena, Yuki'
'Kawahata, Masatoshi'
'Sato, Hiroyasu'
'Katagiri, Kosuke'
'Miyazawa, Toshifumi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Multilayered inclusion nanocycles of anionic spiroborates.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2466
_journal_page_last               2469
_journal_paper_doi               10.1021/acs.orglett.5b00974
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C270 H372 B6 N8 O30'
_chemical_formula_weight         4274.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 117.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   52.579(11)
_cell_length_b                   21.835(4)
_cell_length_c                   29.598(6)
_cell_measurement_temperature    100
_cell_volume                     30130(13)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Ortep-3 for Windows'
_computing_publication_material  Yadokari-XG
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.666
_diffrn_measurement_device_type  'MarMosaic225 (Rayonix)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_laue_measured_fraction_full 0.878
_diffrn_reflns_laue_measured_fraction_max 0.666
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46239
_diffrn_reflns_point_group_measured_fraction_full 0.878
_diffrn_reflns_point_group_measured_fraction_max 0.666
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         32.140
_diffrn_reflns_theta_min         1.747
_diffrn_source                   'SPring-8 BL38B1 beamline'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             9272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1407
_refine_ls_number_reflns         24728
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.2913
_refine_ls_R_factor_gt           0.1493
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3772
_refine_ls_wR_factor_ref         0.4696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7306
_reflns_number_total             24728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol5b00974_si_002.cif
_cod_data_source_block           14B01kdn07_01
_cod_original_cell_volume        30129(13)
_cod_database_code               1520755
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.44660(17) 0.5469(3) 0.1054(3) 0.0994(19) Uani 1 1 d . . . . .
C2 C 0.43020(19) 0.5375(4) 0.0536(3) 0.116(2) Uani 1 1 d . . . . .
C3 C 0.4368(2) 0.5654(4) 0.0167(3) 0.116(2) Uani 1 1 d . . . . .
C4 C 0.4596(2) 0.6024(4) 0.0308(3) 0.128(3) Uani 1 1 d . . . . .
H1 H 0.4638 0.6207 0.0066 0.154 Uiso 1 1 calc R U . . .
C5 C 0.47718(18) 0.6131(4) 0.0839(3) 0.117(2) Uani 1 1 d . . . . .
C6 C 0.5012(2) 0.6501(4) 0.1000(4) 0.140(3) Uani 1 1 d . . . . .
H2 H 0.5051 0.6682 0.0753 0.167 Uiso 1 1 calc R U . . .
C7 C 0.5197(2) 0.6616(4) 0.1504(4) 0.135(3) Uani 1 1 d . . . . .
C8 C 0.51367(19) 0.6328(4) 0.1854(3) 0.135(3) Uani 1 1 d . . . . .
H3 H 0.5262 0.6386 0.2198 0.162 Uiso 1 1 calc R U . . .
C9 C 0.49035(18) 0.5960(4) 0.1728(3) 0.114(2) Uani 1 1 d . . . . .
H4 H 0.4872 0.5781 0.1983 0.137 Uiso 1 1 calc R U . . .
C10 C 0.47047(18) 0.5847(4) 0.1197(3) 0.109(2) Uani 1 1 d . . . . .
C11 C 0.5456(3) 0.6993(6) 0.1658(4) 0.183(4) Uani 1 1 d . . . . .
H27 H 0.5479 0.7266 0.1933 0.220 Uiso 1 1 calc R U . . .
H28 H 0.5439 0.7241 0.1373 0.220 Uiso 1 1 calc R U . . .
C12 C 0.5736(3) 0.6543(9) 0.1847(5) 0.229(7) Uani 1 1 d . . . . .
H29 H 0.5907 0.6793 0.1970 0.275 Uiso 1 1 calc R U . . .
H30 H 0.5749 0.6298 0.2130 0.275 Uiso 1 1 calc R U . . .
C13 C 0.5730(3) 0.6102(7) 0.1425(6) 0.209(5) Uani 1 1 d . . . . .
H31 H 0.5566 0.5828 0.1305 0.251 Uiso 1 1 calc R U . . .
H32 H 0.5721 0.6332 0.1137 0.251 Uiso 1 1 calc R U . . .
C14 C 0.6000(3) 0.5758(7) 0.1679(5) 0.219(5) Uani 1 1 d . . . . .
H150 H 0.6013 0.5474 0.1443 0.328 Uiso 1 1 calc R U . . .
H151 H 0.6159 0.6038 0.1797 0.328 Uiso 1 1 calc R U . . .
H152 H 0.6005 0.5538 0.1964 0.328 Uiso 1 1 calc R U . . .
C15 C 0.43833(16) 0.5158(4) 0.1402(3) 0.107(2) Uani 1 1 d . . . . .
C16 C 0.43326(16) 0.4526(4) 0.1380(3) 0.120(2) Uani 1 1 d . . . . .
H5 H 0.4354 0.4298 0.1134 0.144 Uiso 1 1 calc R U . . .
C17 C 0.42530(16) 0.4225(4) 0.1701(3) 0.119(2) Uani 1 1 d . . . . .
H6 H 0.4219 0.3805 0.1668 0.143 Uiso 1 1 calc R U . . .
C18 C 0.42228(16) 0.4559(4) 0.2083(3) 0.111(2) Uani 1 1 d . . . . .
C19 C 0.42496(18) 0.5175(4) 0.2081(3) 0.130(3) Uani 1 1 d . . . . .
H7 H 0.4217 0.5409 0.2311 0.156 Uiso 1 1 calc R U . . .
C20 C 0.43252(18) 0.5470(4) 0.1742(3) 0.130(3) Uani 1 1 d . . . . .
H8 H 0.4336 0.5895 0.1750 0.155 Uiso 1 1 calc R U . . .
C21 C 0.41511(17) 0.4228(4) 0.2445(2) 0.109(2) Uani 1 1 d . . . . .
C22 C 0.39368(18) 0.3822(4) 0.2293(3) 0.105(2) Uani 1 1 d . . . . .
C23 C 0.38626(16) 0.3496(3) 0.2616(3) 0.104(2) Uani 1 1 d . . . . .
C24 C 0.40038(16) 0.3555(3) 0.3134(2) 0.103(2) Uani 1 1 d . . . . .
C25 C 0.42422(16) 0.3965(3) 0.3331(2) 0.108(2) Uani 1 1 d . . . . .
C26 C 0.44124(18) 0.4058(4) 0.3862(2) 0.124(2) Uani 1 1 d . . . . .
H9 H 0.4363 0.3854 0.4086 0.149 Uiso 1 1 calc R U . . .
C27 C 0.4647(2) 0.4436(4) 0.4056(3) 0.140(3) Uani 1 1 d . . . . .
H10 H 0.4751 0.4496 0.4406 0.168 Uiso 1 1 calc R U . . .
C28 C 0.47262(19) 0.4730(4) 0.3724(3) 0.140(3) Uani 1 1 d . . . . .
H11 H 0.4890 0.4972 0.3852 0.168 Uiso 1 1 calc R U . . .
C29 C 0.4565(2) 0.4663(4) 0.3216(3) 0.134(3) Uani 1 1 d . . . . .
H12 H 0.4618 0.4878 0.3001 0.161 Uiso 1 1 calc R U . . .
C30 C 0.43217(17) 0.4290(4) 0.2994(2) 0.112(2) Uani 1 1 d . . . . .
C31 C 0.39234(15) 0.3196(4) 0.3474(3) 0.109(2) Uani 1 1 d . . . . .
C32 C 0.39029(17) 0.2558(4) 0.3439(3) 0.120(2) Uani 1 1 d . . . . .
H13 H 0.3931 0.2352 0.3191 0.144 Uiso 1 1 calc R U . . .
C33 C 0.38412(17) 0.2241(4) 0.3774(3) 0.122(2) Uani 1 1 d . . . . .
H14 H 0.3828 0.1817 0.3746 0.146 Uiso 1 1 calc R U . . .
C34 C 0.37965(17) 0.2518(4) 0.4156(3) 0.117(2) Uani 1 1 d . . . . .
C35 C 0.38077(16) 0.3150(4) 0.4180(3) 0.113(2) Uani 1 1 d . . . . .
H15 H 0.3774 0.3355 0.4422 0.135 Uiso 1 1 calc R U . . .
C36 C 0.38697(16) 0.3479(4) 0.3840(3) 0.115(2) Uani 1 1 d . . . . .
H16 H 0.3875 0.3905 0.3860 0.138 Uiso 1 1 calc R U . . .
C37 C 0.37521(19) 0.2135(4) 0.4527(3) 0.121(2) Uani 1 1 d . . . . .
C38 C 0.3533(2) 0.1739(4) 0.4360(3) 0.121(2) Uani 1 1 d . . . . .
C39 C 0.3472(2) 0.1366(4) 0.4678(4) 0.137(3) Uani 1 1 d . . . . .
C40 C 0.3622(2) 0.1404(5) 0.5188(3) 0.151(3) Uani 1 1 d . . . . .
H17 H 0.3568 0.1177 0.5395 0.181 Uiso 1 1 calc R U . . .
C41 C 0.3866(2) 0.1796(5) 0.5404(3) 0.151(3) Uani 1 1 d . . . . .
C42 C 0.4039(2) 0.1841(6) 0.5932(3) 0.181(4) Uani 1 1 d . . . . .
H18 H 0.3998 0.1593 0.6146 0.217 Uiso 1 1 calc R U . . .
C43 C 0.4258(3) 0.2220(7) 0.6137(4) 0.221(6) Uani 1 1 d . . . . .
C44 C 0.4337(2) 0.2574(6) 0.5820(3) 0.189(5) Uani 1 1 d . . . . .
H19 H 0.4500 0.2818 0.5958 0.227 Uiso 1 1 calc R U . . .
C45 C 0.4168(2) 0.2548(5) 0.5309(3) 0.162(4) Uani 1 1 d . . . . .
H20 H 0.4218 0.2787 0.5102 0.194 Uiso 1 1 calc R U . . .
C46 C 0.3922(2) 0.2183(4) 0.5074(3) 0.134(3) Uani 1 1 d . . . . .
C47 C 0.4513(6) 0.2120(9) 0.6745(5) 0.323(11) Uani 1 1 d . U . . .
H144 H 0.4492 0.1746 0.6902 0.387 Uiso 1 1 calc R U . . .
H145 H 0.4707 0.2167 0.6795 0.387 Uiso 1 1 calc R U . . .
C48 C 0.4402(5) 0.2647(9) 0.6870(7) 0.270(8) Uani 1 1 d . U . . .
H146 H 0.4449 0.2964 0.6691 0.324 Uiso 1 1 calc R U . . .
H147 H 0.4539 0.2704 0.7225 0.324 Uiso 1 1 calc R U . . .
C49 C 0.4115(6) 0.2919(12) 0.6855(8) 0.311(10) Uani 1 1 d . U . . .
H148 H 0.4162 0.3265 0.7085 0.374 Uiso 1 1 calc R U . . .
H149 H 0.3987 0.3060 0.6514 0.374 Uiso 1 1 calc R U . . .
C50 C 0.3975(6) 0.2446(10) 0.7006(8) 0.360(13) Uani 1 1 d . U . . .
H153 H 0.3803 0.2609 0.6998 0.539 Uiso 1 1 calc R U . . .
H154 H 0.3927 0.2106 0.6776 0.539 Uiso 1 1 calc R U . . .
H155 H 0.4102 0.2311 0.7346 0.539 Uiso 1 1 calc R U . . .
C51 C 0.3475(2) 0.5087(4) -0.0845(3) 0.113(2) Uani 1 1 d . . . . .
C52 C 0.3609(2) 0.4539(5) -0.0885(3) 0.118(2) Uani 1 1 d . . . . .
C53 C 0.3465(2) 0.4117(4) -0.1262(3) 0.120(2) Uani 1 1 d . . . . .
H21 H 0.3553 0.3762 -0.1294 0.144 Uiso 1 1 calc R U . . .
C54 C 0.3177(2) 0.4249(4) -0.1598(3) 0.114(2) Uani 1 1 d . . . . .
C55 C 0.3036(2) 0.3823(4) -0.2039(3) 0.113(2) Uani 1 1 d . . . . .
C56 C 0.27404(19) 0.3984(4) -0.2425(3) 0.113(2) Uani 1 1 d . . . . .
C57 C 0.2600(2) 0.3630(3) -0.2872(3) 0.116(2) Uani 1 1 d . . . . .
H22 H 0.2692 0.3302 -0.2936 0.139 Uiso 1 1 calc R U . . .
C58 C 0.2325(2) 0.3783(4) -0.3209(3) 0.117(2) Uani 1 1 d . . . . .
C59 C 0.2182(2) 0.4272(4) -0.3133(4) 0.120(2) Uani 1 1 d . . . . .
C60 C 0.2311(2) 0.4637(3) -0.2700(3) 0.116(2) Uani 1 1 d . . . . .
H23 H 0.2214 0.4959 -0.2641 0.139 Uiso 1 1 calc R U . . .
C61 C 0.25969(19) 0.4490(4) -0.2358(3) 0.109(2) Uani 1 1 d . . . . .
C62 C 0.2746(2) 0.4891(4) -0.1906(3) 0.124(2) Uani 1 1 d . . . . .
C63 C 0.30479(19) 0.4775(4) -0.1547(3) 0.111(2) Uani 1 1 d . . . . .
C64 C 0.3203(2) 0.5199(3) -0.1150(3) 0.114(2) Uani 1 1 d . . . . .
H24 H 0.3114 0.5547 -0.1107 0.137 Uiso 1 1 calc R U . . .
C65 C 0.3071(2) 0.3237(4) 0.1153(3) 0.104(2) Uani 1 1 d . . . . .
C66 C 0.32063(19) 0.2716(4) 0.1112(3) 0.107(2) Uani 1 1 d . . . . .
C67 C 0.30764(19) 0.2311(3) 0.0723(3) 0.110(2) Uani 1 1 d . . . . .
H25 H 0.3175 0.1974 0.0692 0.132 Uiso 1 1 calc R U . . .
C68 C 0.27936(18) 0.2414(3) 0.0376(2) 0.0990(19) Uani 1 1 d . . . . .
C69 C 0.23433(18) 0.3041(4) 0.0040(3) 0.107(2) Uani 1 1 d . . . . .
C70 C 0.26484(18) 0.2928(3) 0.0413(3) 0.102(2) Uani 1 1 d . . . . .
C71 C 0.2788(2) 0.3338(3) 0.0823(3) 0.109(2) Uani 1 1 d . . . . .
H26 H 0.2691 0.3669 0.0867 0.131 Uiso 1 1 calc R U . . .
O1 O 0.40653(12) 0.5014(2) 0.03107(16) 0.1198(15) Uani 1 1 d . . . . .
O2 O 0.41631(13) 0.5490(3) -0.03039(18) 0.1321(17) Uani 1 1 d . . . . .
O3 O 0.37505(11) 0.3685(2) 0.17970(16) 0.1166(15) Uani 1 1 d . . . . .
O4 O 0.36298(11) 0.3143(2) 0.23430(16) 0.1165(15) Uani 1 1 d . . . . .
O5 O 0.33412(13) 0.1628(2) 0.38665(19) 0.1276(16) Uani 1 1 d . . . . .
O6 O 0.32297(13) 0.1016(3) 0.4395(2) 0.1392(18) Uani 1 1 d . . . . .
O7 O 0.36651(13) 0.5435(2) -0.04569(19) 0.1212(15) Uani 1 1 d . . . . .
O8 O 0.38889(13) 0.4532(3) -0.0527(2) 0.1266(16) Uani 1 1 d . . . . .
O9 O 0.31525(12) 0.3368(3) -0.2073(2) 0.1308(18) Uani 1 1 d . . . . .
O10 O 0.26227(12) 0.5362(3) -0.1858(2) 0.1362(17) Uani 1 1 d . . . . .
O11 O 0.21684(14) 0.3510(2) -0.3651(2) 0.1267(16) Uani 1 1 d . . . . .
O12 O 0.19138(13) 0.4323(2) -0.3522(2) 0.1305(17) Uani 1 1 d . . . . .
O13 O 0.32433(12) 0.3581(2) 0.15587(16) 0.1111(14) Uani 1 1 d . . . . .
O14 O 0.34854(12) 0.2716(2) 0.14886(18) 0.1173(15) Uani 1 1 d . . . . .
O15 O 0.22106(11) 0.3487(2) 0.00788(17) 0.1187(15) Uani 1 1 d . . . . .
B1 B 0.3947(2) 0.5109(6) -0.0257(3) 0.121(3) Uani 1 1 d . . . . .
B2 B 0.3525(3) 0.3284(5) 0.1795(3) 0.115(3) Uani 1 1 d . . . . .
B3 B 0.1876(3) 0.3792(5) -0.3859(4) 0.124(3) Uani 1 1 d . . . . .
C1A C 0.31120(18) 0.7596(4) 0.7386(3) 0.129(3) Uani 1 1 d . . . . .
H36 H 0.3301 0.7432 0.7605 0.154 Uiso 1 1 calc R U . . .
H37 H 0.3072 0.7515 0.7038 0.154 Uiso 1 1 calc R U . . .
C2A C 0.3125(2) 0.8263(4) 0.7457(3) 0.143(3) Uani 1 1 d . . . . .
H38 H 0.3188 0.8355 0.7813 0.172 Uiso 1 1 calc R U . . .
H39 H 0.2935 0.8435 0.7260 0.172 Uiso 1 1 calc R U . . .
C3A C 0.3329(2) 0.8558(4) 0.7292(4) 0.164(4) Uani 1 1 d . . . . .
H40 H 0.3516 0.8370 0.7472 0.197 Uiso 1 1 calc R U . . .
H41 H 0.3260 0.8492 0.6930 0.197 Uiso 1 1 calc R U . . .
C4A C 0.3353(3) 0.9234(6) 0.7402(4) 0.210(5) Uani 1 1 d . . . . .
H156 H 0.3483 0.9415 0.7295 0.315 Uiso 1 1 calc R U . . .
H157 H 0.3167 0.9421 0.7219 0.315 Uiso 1 1 calc R U . . .
H158 H 0.3424 0.9298 0.7761 0.315 Uiso 1 1 calc R U . . .
C11A C 0.2896(2) 0.6550(4) 0.7348(3) 0.131(3) Uani 1 1 d . . . . .
H42 H 0.2733 0.6348 0.7352 0.157 Uiso 1 1 calc R U . . .
H43 H 0.2872 0.6526 0.7003 0.157 Uiso 1 1 calc R U . . .
C12A C 0.31622(19) 0.6211(4) 0.7694(3) 0.127(2) Uani 1 1 d . . . . .
H168 H 0.3172 0.6167 0.8028 0.153 Uiso 1 1 calc R U . . .
H169 H 0.3330 0.6436 0.7733 0.153 Uiso 1 1 calc R U . . .
C13A C 0.3157(2) 0.5578(3) 0.7467(3) 0.129(3) Uani 1 1 d . . . . .
H46 H 0.3140 0.5621 0.7127 0.154 Uiso 1 1 calc R U . . .
H47 H 0.2994 0.5345 0.7441 0.154 Uiso 1 1 calc R U . . .
C14A C 0.3437(2) 0.5245(4) 0.7816(3) 0.139(3) Uani 1 1 d . . . . .
H159 H 0.3438 0.4847 0.7679 0.208 Uiso 1 1 calc R U . . .
H160 H 0.3597 0.5478 0.7837 0.208 Uiso 1 1 calc R U . . .
H161 H 0.3452 0.5203 0.8150 0.208 Uiso 1 1 calc R U . . .
C21A C 0.29819(19) 0.7284(4) 0.8054(3) 0.130(3) Uani 1 1 d . . . . .
H48 H 0.3177 0.7138 0.8246 0.156 Uiso 1 1 calc R U . . .
H49 H 0.2981 0.7714 0.8135 0.156 Uiso 1 1 calc R U . . .
C22A C 0.27981(19) 0.6946(4) 0.8234(2) 0.127(3) Uani 1 1 d . . . . .
H50 H 0.2767 0.6530 0.8103 0.153 Uiso 1 1 calc R U . . .
H51 H 0.2613 0.7145 0.8105 0.153 Uiso 1 1 calc R U . . .
C23A C 0.2944(2) 0.6930(4) 0.8825(3) 0.146(3) Uani 1 1 d . . . . .
H52 H 0.3126 0.6720 0.8951 0.175 Uiso 1 1 calc R U . . .
H53 H 0.2981 0.7346 0.8954 0.175 Uiso 1 1 calc R U . . .
C24A C 0.2762(2) 0.6616(4) 0.9018(3) 0.161(3) Uani 1 1 d . . . . .
H162 H 0.2859 0.6615 0.9384 0.241 Uiso 1 1 calc R U . . .
H163 H 0.2583 0.6827 0.8900 0.241 Uiso 1 1 calc R U . . .
H164 H 0.2728 0.6201 0.8896 0.241 Uiso 1 1 calc R U . . .
C31A C 0.25911(19) 0.7470(4) 0.7182(3) 0.131(3) Uani 1 1 d . . . . .
H54 H 0.2581 0.7875 0.7306 0.157 Uiso 1 1 calc R U . . .
H55 H 0.2462 0.7207 0.7245 0.157 Uiso 1 1 calc R U . . .
C32A C 0.2483(2) 0.7509(4) 0.6608(3) 0.131(3) Uani 1 1 d . . . . .
H56 H 0.2614 0.7754 0.6537 0.157 Uiso 1 1 calc R U . . .
H57 H 0.2475 0.7102 0.6471 0.157 Uiso 1 1 calc R U . . .
C33A C 0.2194(2) 0.7789(4) 0.6362(3) 0.137(3) Uani 1 1 d . . . . .
H58 H 0.2205 0.8201 0.6492 0.165 Uiso 1 1 calc R U . . .
H59 H 0.2066 0.7552 0.6448 0.165 Uiso 1 1 calc R U . . .
C34A C 0.2069(2) 0.7812(4) 0.5760(3) 0.146(3) Uani 1 1 d . . . . .
H165 H 0.1882 0.7995 0.5611 0.219 Uiso 1 1 calc R U . . .
H166 H 0.2194 0.8051 0.5675 0.219 Uiso 1 1 calc R U . . .
H167 H 0.2056 0.7403 0.5631 0.219 Uiso 1 1 calc R U . . .
N1A N 0.28958(17) 0.7230(3) 0.7489(2) 0.127(2) Uani 1 1 d . . . . .
C1B C 0.35119(19) 0.5515(4) 0.5369(3) 0.126(2) Uani 1 1 d . . . . .
H72 H 0.3709 0.5376 0.5561 0.152 Uiso 1 1 calc R U . . .
H73 H 0.3461 0.5480 0.5011 0.152 Uiso 1 1 calc R U . . .
C2B C 0.3501(2) 0.6162(4) 0.5486(3) 0.137(3) Uani 1 1 d . . . . .
H74 H 0.3548 0.6209 0.5842 0.164 Uiso 1 1 calc R U . . .
H75 H 0.3309 0.6320 0.5281 0.164 Uiso 1 1 calc R U . . .
C3B C 0.3712(2) 0.6519(4) 0.5375(3) 0.137(3) Uani 1 1 d . . . . .
H76 H 0.3661 0.6474 0.5017 0.164 Uiso 1 1 calc R U . . .
H77 H 0.3902 0.6349 0.5573 0.164 Uiso 1 1 calc R U . . .
C4B C 0.3719(2) 0.7211(4) 0.5501(4) 0.167(4) Uani 1 1 d . . . . .
H170 H 0.3855 0.7416 0.5424 0.250 Uiso 1 1 calc R U . . .
H171 H 0.3532 0.7385 0.5300 0.250 Uiso 1 1 calc R U . . .
H172 H 0.3773 0.7259 0.5856 0.250 Uiso 1 1 calc R U . . .
C11B C 0.3333(2) 0.4439(4) 0.5275(3) 0.139(3) Uani 1 1 d . . . . .
H78 H 0.3172 0.4204 0.5261 0.167 Uiso 1 1 calc R U . . .
H79 H 0.3303 0.4483 0.4929 0.167 Uiso 1 1 calc R U . . .
C12B C 0.3606(2) 0.4065(4) 0.5572(3) 0.140(3) Uani 1 1 d . . . . .
H80 H 0.3768 0.4284 0.5581 0.167 Uiso 1 1 calc R U . . .
H81 H 0.3639 0.4009 0.5920 0.167 Uiso 1 1 calc R U . . .
C13B C 0.3579(2) 0.3467(4) 0.5331(3) 0.149(3) Uani 1 1 d . . . . .
H82 H 0.3769 0.3287 0.5463 0.179 Uiso 1 1 calc R U . . .
H83 H 0.3508 0.3528 0.4968 0.179 Uiso 1 1 calc R U . . .
C14B C 0.3388(3) 0.3026(5) 0.5408(4) 0.186(4) Uani 1 1 d . . . . .
H173 H 0.3383 0.2648 0.5238 0.278 Uiso 1 1 calc R U . . .
H174 H 0.3460 0.2951 0.5766 0.278 Uiso 1 1 calc R U . . .
H175 H 0.3198 0.3193 0.5270 0.278 Uiso 1 1 calc R U . . .
C21B C 0.3434(2) 0.5038(4) 0.6063(3) 0.141(3) Uani 1 1 d . . . . .
H84 H 0.3635 0.4919 0.6216 0.169 Uiso 1 1 calc R U . . .
H85 H 0.3426 0.5443 0.6190 0.169 Uiso 1 1 calc R U . . .
C22B C 0.3279(2) 0.4598(5) 0.6245(3) 0.162(3) Uani 1 1 d . . . . .
H86 H 0.3217 0.4244 0.6022 0.195 Uiso 1 1 calc R U . . .
H87 H 0.3109 0.4796 0.6224 0.195 Uiso 1 1 calc R U . . .
C23B C 0.3466(3) 0.4387(6) 0.6789(3) 0.186(4) Uani 1 1 d . . . . .
H88 H 0.3635 0.4182 0.6813 0.223 Uiso 1 1 calc R U . . .
H89 H 0.3527 0.4738 0.7016 0.223 Uiso 1 1 calc R U . . .
C24B C 0.3298(3) 0.3951(6) 0.6949(4) 0.233(6) Uani 1 1 d . . . . .
H176 H 0.3416 0.3818 0.7293 0.349 Uiso 1 1 calc R U . . .
H177 H 0.3131 0.4156 0.6929 0.349 Uiso 1 1 calc R U . . .
H178 H 0.3239 0.3602 0.6727 0.349 Uiso 1 1 calc R U . . .
C31B C 0.3007(2) 0.5311(4) 0.5239(3) 0.138(3) Uani 1 1 d . . . . .
H90 H 0.2896 0.5026 0.5328 0.165 Uiso 1 1 calc R U . . .
H91 H 0.3004 0.5703 0.5389 0.165 Uiso 1 1 calc R U . . .
C32B C 0.2863(2) 0.5382(4) 0.4670(3) 0.138(3) Uani 1 1 d . . . . .
H92 H 0.2976 0.5654 0.4575 0.166 Uiso 1 1 calc R U . . .
H93 H 0.2855 0.4987 0.4514 0.166 Uiso 1 1 calc R U . . .
C33B C 0.2568(2) 0.5632(5) 0.4471(4) 0.170(4) Uani 1 1 d . . . . .
H94 H 0.2579 0.6026 0.4630 0.204 Uiso 1 1 calc R U . . .
H95 H 0.2458 0.5361 0.4572 0.204 Uiso 1 1 calc R U . . .
C34B C 0.2412(2) 0.5713(6) 0.3903(4) 0.189(4) Uani 1 1 d . . . . .
H179 H 0.2224 0.5876 0.3806 0.284 Uiso 1 1 calc R U . . .
H180 H 0.2516 0.5991 0.3799 0.284 Uiso 1 1 calc R U . . .
H181 H 0.2394 0.5324 0.3740 0.284 Uiso 1 1 calc R U . . .
N1B N 0.33210(17) 0.5082(3) 0.5480(2) 0.129(2) Uani 1 1 d . . . . .
C1C C 0.1843(5) 0.4028(10) 0.0797(8) 0.269(7) Uani 1 1 d . U . . .
H108 H 0.1900 0.3901 0.1144 0.323 Uiso 1 1 calc R U . . .
H109 H 0.1882 0.3690 0.0625 0.323 Uiso 1 1 calc R U . . .
C2C C 0.1998(5) 0.4485(9) 0.0806(7) 0.265(8) Uani 1 1 d . U . . .
H110 H 0.1924 0.4850 0.0892 0.318 Uiso 1 1 calc R U . . .
H111 H 0.1979 0.4542 0.0467 0.318 Uiso 1 1 calc R U . . .
C3C C 0.2326(3) 0.4423(6) 0.1193(4) 0.198(5) Uani 1 1 d . U . . .
H112 H 0.2400 0.4032 0.1148 0.238 Uiso 1 1 calc R U . . .
H113 H 0.2356 0.4450 0.1540 0.238 Uiso 1 1 calc R U . . .
C4C C 0.2488(3) 0.4981(8) 0.1070(6) 0.232(6) Uani 1 1 d . U . . .
H182 H 0.2690 0.4962 0.1298 0.348 Uiso 1 1 calc R U . . .
H183 H 0.2457 0.4948 0.0725 0.348 Uiso 1 1 calc R U . . .
H184 H 0.2413 0.5364 0.1115 0.348 Uiso 1 1 calc R U . . .
C11C C 0.1430(4) 0.4582(7) 0.0794(9) 0.298(7) Uani 1 1 d . U . . .
H114 H 0.1573 0.4904 0.0925 0.358 Uiso 1 1 calc R U . . .
H115 H 0.1438 0.4372 0.1089 0.358 Uiso 1 1 calc R U . . .
C12C C 0.1138(5) 0.4904(11) 0.0538(13) 0.424(12) Uani 1 1 d . U . . .
H116 H 0.0988 0.4598 0.0414 0.509 Uiso 1 1 calc R U . . .
H117 H 0.1124 0.5134 0.0246 0.509 Uiso 1 1 calc R U . . .
C13C C 0.1091(4) 0.5355(9) 0.0913(12) 0.397(12) Uani 1 1 d . U . . .
H118 H 0.1242 0.5657 0.1066 0.476 Uiso 1 1 calc R U . . .
H119 H 0.1064 0.5140 0.1175 0.476 Uiso 1 1 calc R U . . .
C14C C 0.0783(6) 0.5654(16) 0.0456(17) 0.54(2) Uani 1 1 d . U . . .
H185 H 0.0711 0.5955 0.0604 0.817 Uiso 1 1 calc R U . . .
H186 H 0.0819 0.5843 0.0199 0.817 Uiso 1 1 calc R U . . .
H187 H 0.0644 0.5334 0.0306 0.817 Uiso 1 1 calc R U . . .
C21C C 0.1366(5) 0.3594(8) 0.0488(9) 0.331(8) Uani 1 1 d D U . . .
H120 H 0.1401 0.3318 0.0266 0.397 Uiso 1 1 calc R U . . .
H121 H 0.1165 0.3708 0.0310 0.397 Uiso 1 1 calc R U . . .
C22C C 0.1408(5) 0.3246(9) 0.0937(9) 0.366(9) Uani 1 1 d D U . . .
H122 H 0.1341 0.3503 0.1128 0.439 Uiso 1 1 calc R U . . .
H123 H 0.1613 0.3202 0.1146 0.439 Uiso 1 1 calc R U . . .
C23C C 0.1281(5) 0.2631(8) 0.0904(10) 0.370(10) Uani 1 1 d D U . . .
H124 H 0.1405 0.2382 0.0817 0.443 Uiso 1 1 calc R U . . .
H125 H 0.1344 0.2546 0.1262 0.443 Uiso 1 1 calc R U . . .
C24C C 0.1018(6) 0.2280(12) 0.0672(13) 0.52(2) Uani 1 1 d D U . . .
H188 H 0.1057 0.1865 0.0790 0.780 Uiso 1 1 calc R U . . .
H189 H 0.0881 0.2455 0.0763 0.780 Uiso 1 1 calc R U . . .
H190 H 0.0943 0.2288 0.0308 0.780 Uiso 1 1 calc R U . . .
C31C C 0.1430(5) 0.4392(12) 0.0002(11) 0.325(9) Uani 1 1 d . U . . .
H126 H 0.1223 0.4342 -0.0175 0.390 Uiso 1 1 calc R U . . .
H127 H 0.1467 0.4829 0.0031 0.390 Uiso 1 1 calc R U . . .
C32C C 0.1526(6) 0.4178(14) -0.0282(11) 0.370(10) Uani 1 1 d . U . . .
H128 H 0.1539 0.3737 -0.0237 0.444 Uiso 1 1 calc R U . . .
H129 H 0.1721 0.4329 -0.0157 0.444 Uiso 1 1 calc R U . . .
C33C C 0.1379(8) 0.4297(18) -0.0816(12) 0.468(14) Uani 1 1 d . U . . .
H130 H 0.1242 0.4626 -0.0884 0.561 Uiso 1 1 calc R U . . .
H131 H 0.1274 0.3934 -0.0994 0.561 Uiso 1 1 calc R U . . .
C34C C 0.1608(8) 0.449(2) -0.1028(11) 0.55(2) Uani 1 1 d . U . . .
H191 H 0.1506 0.4568 -0.1387 0.824 Uiso 1 1 calc R U . . .
H192 H 0.1710 0.4852 -0.0854 0.824 Uiso 1 1 calc R U . . .
H193 H 0.1742 0.4161 -0.0964 0.824 Uiso 1 1 calc R U . . .
N1C N 0.1533(4) 0.4145(7) 0.0542(7) 0.256(5) Uani 1 1 d . U . . .
C1D C 0.0242(6) 0.1865(15) -0.0773(10) 0.330(13) Uani 1 1 d . . . . .
H194 H 0.0097 0.1649 -0.0719 0.396 Uiso 1 1 calc R U . . .
H195 H 0.0289 0.1594 -0.0983 0.396 Uiso 1 1 calc R U . . .
C2D C 0.0478(7) 0.1837(17) -0.0310(12) 0.422(19) Uani 1 1 d . . . . .
H196 H 0.0634 0.2036 -0.0342 0.506 Uiso 1 1 calc R U . . .
H197 H 0.0439 0.2081 -0.0075 0.506 Uiso 1 1 calc R U . . .
C3D C 0.0573(6) 0.1302(13) -0.0095(12) 0.40(2) Uani 1 1 d . . . . .
H198 H 0.0760 0.1373 0.0192 0.480 Uiso 1 1 calc R U . . .
H199 H 0.0604 0.1058 -0.0338 0.480 Uiso 1 1 calc R U . . .
C4D C 0.0405(3) 0.0888(11) 0.0106(6) 0.272(9) Uani 1 1 d . . . . .
H200 H 0.0512 0.0520 0.0248 0.408 Uiso 1 1 calc R U . . .
H201 H 0.0379 0.1104 0.0364 0.408 Uiso 1 1 calc R U . . .
H202 H 0.0222 0.0786 -0.0171 0.408 Uiso 1 1 calc R U . . .
C11D C 0.0275(6) 0.2849(12) -0.1227(14) 0.60(3) Uani 1 1 d D U . . .
H207 H 0.0150 0.3121 -0.1497 0.715 Uiso 1 1 calc R U . . .
H208 H 0.0367 0.2594 -0.1378 0.715 Uiso 1 1 calc R U . . .
C12D C 0.0521(8) 0.3277(13) -0.0858(14) 0.72(3) Uani 1 1 d D U . . .
H209 H 0.0565 0.3442 -0.1118 0.859 Uiso 1 1 calc R U . . .
H210 H 0.0661 0.2952 -0.0707 0.859 Uiso 1 1 calc R U . . .
C13D C 0.0699(6) 0.3769(12) -0.0445(9) 0.59(3) Uani 1 1 d D U . . .
H211 H 0.0899 0.3657 -0.0258 0.713 Uiso 1 1 calc R U . . .
H212 H 0.0682 0.4172 -0.0594 0.713 Uiso 1 1 calc R U . . .
C14D C 0.0549(3) 0.3735(7) -0.0112(9) 0.304(11) Uani 1 1 d D U . . .
H213 H 0.0637 0.4020 0.0165 0.456 Uiso 1 1 calc R U . . .
H214 H 0.0350 0.3837 -0.0311 0.456 Uiso 1 1 calc R U . . .
H215 H 0.0565 0.3328 0.0021 0.456 Uiso 1 1 calc R U . . .
C21D C -0.0165(6) 0.2113(12) -0.1627(11) 0.332(10) Uiso 1 1 d . . . . .
C22D C -0.0380(6) 0.2669(14) -0.1990(11) 0.262(12) Uiso 0.581(11) 1 d . . P A
-1
H223 H -0.0498 0.2834 -0.1846 0.314 Uiso 0.581(11) 1 calc R U P A -1
H224 H -0.0272 0.2998 -0.2040 0.314 Uiso 0.581(11) 1 calc R U P A -1
C23D C -0.0547(9) 0.2348(19) -0.2449(16) 0.341(18) Uiso 0.581(11) 1 d . . P A
-1
H227 H -0.0641 0.2011 -0.2372 0.409 Uiso 0.581(11) 1 calc R U P A -1
H228 H -0.0418 0.2171 -0.2563 0.409 Uiso 0.581(11) 1 calc R U P A -1
C24D C -0.0807(8) 0.2757(18) -0.2952(14) 0.344(18) Uiso 0.581(11) 1 d . . P A
-1
H231 H -0.0905 0.2489 -0.3239 0.516 Uiso 0.581(11) 1 calc R U P A -1
H232 H -0.0942 0.2924 -0.2852 0.516 Uiso 0.581(11) 1 calc R U P A -1
H233 H -0.0718 0.3084 -0.3044 0.516 Uiso 0.581(11) 1 calc R U P A -1
C27D C -0.0024(11) 0.182(2) -0.192(2) 0.31(2) Uiso 0.419(11) 1 d . . P A -2
H237 H 0.0018 0.2175 -0.2076 0.371 Uiso 0.419(11) 1 calc R U P A -2
H238 H 0.0160 0.1693 -0.1653 0.371 Uiso 0.419(11) 1 calc R U P A -2
C28D C -0.0088(9) 0.136(2) -0.2295(17) 0.253(17) Uiso 0.419(11) 1 d . . P A -2
H229 H -0.0231 0.1574 -0.2592 0.303 Uiso 0.419(11) 1 calc R U P A -2
H230 H -0.0200 0.1085 -0.2200 0.303 Uiso 0.419(11) 1 calc R U P A -2
C29D C 0.0028(12) 0.0895(12) -0.256(2) 0.209(13) Uiso 0.419(11) 1 d . . P A -2
H234 H -0.0130 0.0672 -0.2820 0.314 Uiso 0.419(11) 1 calc R U P A -2
H235 H 0.0126 0.1114 -0.2716 0.314 Uiso 0.419(11) 1 calc R U P A -2
H236 H 0.0158 0.0614 -0.2314 0.314 Uiso 0.419(11) 1 calc R U P A -2
C31D C -0.0004(8) 0.2848(16) -0.0856(16) 0.52(3) Uani 1 1 d . . . . .
H203 H -0.0088 0.3217 -0.1051 0.623 Uiso 1 1 calc R U . . .
H204 H 0.0165 0.2956 -0.0544 0.623 Uiso 1 1 calc R U . . .
C32D C -0.0236(6) 0.2480(11) -0.0736(11) 0.366(13) Uani 1 1 d . . . . .
H205 H -0.0156 0.2077 -0.0613 0.440 Uiso 1 1 calc R U . . .
H206 H -0.0406 0.2419 -0.1060 0.440 Uiso 1 1 calc R U . . .
C33D C -0.0353(5) 0.2762(12) -0.0316(10) 0.372(15) Uani 1 1 d . . . . .
H216 H -0.0494 0.3056 -0.0537 0.447 Uiso 1 1 calc R U . . .
H217 H -0.0467 0.2417 -0.0308 0.447 Uiso 1 1 calc R U . . .
C34D C -0.0277(9) 0.3059(12) 0.0223(17) 0.57(3) Uani 1 1 d . . . . .
H218 H -0.0450 0.3125 0.0249 0.854 Uiso 1 1 calc R U . . .
H219 H -0.0153 0.2788 0.0489 0.854 Uiso 1 1 calc R U . . .
H220 H -0.0181 0.3443 0.0255 0.854 Uiso 1 1 calc R U . . .
N1D N 0.0065(5) 0.2405(11) -0.1156(8) 0.365(14) Uani 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 0.0036 0.0018 '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'
B B 0.0018 0.0008 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0070 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C10 115.8(7) . .
C2 C1 C15 118.6(7) . .
C10 C1 C15 125.7(6) . .
O1 C2 C1 126.1(7) . .
O1 C2 C3 111.3(7) . .
C1 C2 C3 122.6(9) . .
C4 C3 O2 130.6(7) . .
C4 C3 C2 121.1(9) . .
O2 C3 C2 108.3(8) . .
C3 C4 C5 118.3(8) . .
C3 C4 H1 120.8 . .
C5 C4 H1 120.8 . .
C6 C5 C10 120.3(8) . .
C6 C5 C4 119.9(9) . .
C10 C5 C4 119.8(8) . .
C7 C6 C5 123.7(9) . .
C7 C6 H2 118.2 . .
C5 C6 H2 118.2 . .
C8 C7 C6 116.2(9) . .
C8 C7 C11 121.8(9) . .
C6 C7 C11 121.9(10) . .
C9 C8 C7 123.9(8) . .
C9 C8 H3 118.0 . .
C7 C8 H3 118.0 . .
C8 C9 C10 120.1(8) . .
C8 C9 H4 120.0 . .
C10 C9 H4 120.0 . .
C1 C10 C5 122.5(7) . .
C1 C10 C9 121.6(7) . .
C5 C10 C9 115.8(8) . .
C7 C11 C12 109.0(10) . .
C7 C11 H27 109.9 . .
C12 C11 H27 109.9 . .
C7 C11 H28 109.9 . .
C12 C11 H28 109.9 . .
H27 C11 H28 108.3 . .
C13 C12 C11 114.5(11) . .
C13 C12 H29 108.6 . .
C11 C12 H29 108.6 . .
C13 C12 H30 108.6 . .
C11 C12 H30 108.6 . .
H29 C12 H30 107.6 . .
C14 C13 C12 104.3(14) . .
C14 C13 H31 110.9 . .
C12 C13 H31 110.9 . .
C14 C13 H32 110.9 . .
C12 C13 H32 110.9 . .
H31 C13 H32 108.9 . .
C13 C14 H150 109.5 . .
C13 C14 H151 109.5 . .
H150 C14 H151 109.5 . .
C13 C14 H152 109.5 . .
H150 C14 H152 109.5 . .
H151 C14 H152 109.5 . .
C20 C15 C16 115.1(8) . .
C20 C15 C1 122.2(7) . .
C16 C15 C1 122.5(7) . .
C17 C16 C15 123.5(8) . .
C17 C16 H5 118.3 . .
C15 C16 H5 118.3 . .
C16 C17 C18 119.4(8) . .
C16 C17 H6 120.3 . .
C18 C17 H6 120.3 . .
C19 C18 C17 117.1(7) . .
C19 C18 C21 123.6(8) . .
C17 C18 C21 119.2(7) . .
C18 C19 C20 121.9(8) . .
C18 C19 H7 119.0 . .
C20 C19 H7 119.0 . .
C15 C20 C19 122.4(8) . .
C15 C20 H8 118.8 . .
C19 C20 H8 118.8 . .
C22 C21 C30 115.1(7) . .
C22 C21 C18 122.6(6) . .
C30 C21 C18 122.1(7) . .
C21 C22 O3 125.3(7) . .
C21 C22 C23 124.9(7) . .
O3 C22 C23 109.8(7) . .
O4 C23 C24 126.7(7) . .
O4 C23 C22 110.2(6) . .
C24 C23 C22 123.1(7) . .
C23 C24 C25 115.9(7) . .
C23 C24 C31 122.2(7) . .
C25 C24 C31 121.8(6) . .
C26 C25 C24 121.8(7) . .
C26 C25 C30 117.5(7) . .
C24 C25 C30 120.6(6) . .
C27 C26 C25 122.4(7) . .
C27 C26 H9 118.8 . .
C25 C26 H9 118.8 . .
C26 C27 C28 119.2(7) . .
C26 C27 H10 120.4 . .
C28 C27 H10 120.4 . .
C29 C28 C27 119.9(8) . .
C29 C28 H11 120.0 . .
C27 C28 H11 120.0 . .
C28 C29 C30 123.5(8) . .
C28 C29 H12 118.2 . .
C30 C29 H12 118.2 . .
C29 C30 C25 117.4(6) . .
C29 C30 C21 122.4(7) . .
C25 C30 C21 120.2(7) . .
C36 C31 C32 117.8(7) . .
C36 C31 C24 121.3(7) . .
C32 C31 C24 120.9(7) . .
C33 C32 C31 119.2(8) . .
C33 C32 H13 120.4 . .
C31 C32 H13 120.4 . .
C32 C33 C34 123.7(7) . .
C32 C33 H14 118.2 . .
C34 C33 H14 118.2 . .
C35 C34 C33 117.0(8) . .
C35 C34 C37 123.0(8) . .
C33 C34 C37 120.0(8) . .
C34 C35 C36 119.9(7) . .
C34 C35 H15 120.0 . .
C36 C35 H15 120.0 . .
C31 C36 C35 122.3(7) . .
C31 C36 H16 118.8 . .
C35 C36 H16 118.8 . .
C38 C37 C46 116.0(7) . .
C38 C37 C34 119.7(7) . .
C46 C37 C34 124.2(8) . .
C37 C38 O5 126.6(7) . .
C37 C38 C39 123.9(8) . .
O5 C38 C39 109.5(8) . .
C40 C39 O6 127.8(8) . .
C40 C39 C38 121.6(9) . .
O6 C39 C38 110.4(8) . .
C39 C40 C41 118.8(8) . .
C39 C40 H17 120.6 . .
C41 C40 H17 120.6 . .
C42 C41 C46 119.5(9) . .
C42 C41 C40 121.9(9) . .
C46 C41 C40 118.5(8) . .
C43 C42 C41 122.5(9) . .
C43 C42 H18 118.8 . .
C41 C42 H18 118.8 . .
C42 C43 C44 119.8(9) . .
C42 C43 C47 120.3(11) . .
C44 C43 C47 116.5(11) . .
C45 C44 C43 118.3(9) . .
C45 C44 H19 120.8 . .
C43 C44 H19 120.8 . .
C44 C45 C46 123.9(9) . .
C44 C45 H20 118.1 . .
C46 C45 H20 118.1 . .
C45 C46 C41 115.6(8) . .
C45 C46 C37 123.2(8) . .
C41 C46 C37 120.7(8) . .
C48 C47 C43 87.3(18) . .
C48 C47 H144 114.1 . .
C43 C47 H144 114.1 . .
C48 C47 H145 114.1 . .
C43 C47 H145 114.1 . .
H144 C47 H145 111.3 . .
C47 C48 C49 142(2) . .
C47 C48 H146 101.4 . .
C49 C48 H146 101.4 . .
C47 C48 H147 101.4 . .
C49 C48 H147 101.4 . .
H146 C48 H147 104.6 . .
C50 C49 C48 110(2) . .
C50 C49 H148 109.8 . .
C48 C49 H148 109.8 . .
C50 C49 H149 109.8 . .
C48 C49 H149 109.8 . .
H148 C49 H149 108.2 . .
C49 C50 H153 109.5 . .
C49 C50 H154 109.5 . .
H153 C50 H154 109.5 . .
C49 C50 H155 109.5 . .
H153 C50 H155 109.5 . .
H154 C50 H155 109.5 . .
C64 C51 O7 128.3(9) . .
C64 C51 C52 121.6(8) . .
O7 C51 C52 110.1(8) . .
O8 C52 C53 128.2(9) . .
O8 C52 C51 110.2(9) . .
C53 C52 C51 121.5(9) . .
C52 C53 C54 116.6(8) . .
C52 C53 H21 121.7 . .
C54 C53 H21 121.7 . .
C63 C54 C53 121.2(8) . .
C63 C54 C55 123.1(9) . .
C53 C54 C55 115.4(8) . .
O9 C55 C56 121.8(8) . .
O9 C55 C54 121.7(9) . .
C56 C55 C54 116.5(9) . .
C61 C56 C57 118.9(8) . .
C61 C56 C55 121.2(8) . .
C57 C56 C55 119.9(8) . .
C58 C57 C56 117.9(8) . .
C58 C57 H22 121.0 . .
C56 C57 H22 121.0 . .
O11 C58 C57 125.2(9) . .
O11 C58 C59 112.0(9) . .
C57 C58 C59 122.8(9) . .
O12 C59 C58 110.9(9) . .
O12 C59 C60 127.4(9) . .
C58 C59 C60 121.7(9) . .
C59 C60 C61 115.7(8) . .
C59 C60 H23 122.2 . .
C61 C60 H23 122.2 . .
C56 C61 C60 122.9(7) . .
C56 C61 C62 119.9(8) . .
C60 C61 C62 117.2(8) . .
O10 C62 C63 120.0(9) . .
O10 C62 C61 120.0(9) . .
C63 C62 C61 119.6(9) . .
C54 C63 C64 120.7(8) . .
C54 C63 C62 119.2(8) . .
C64 C63 C62 120.1(8) . .
C51 C64 C63 118.2(8) . .
C51 C64 H24 120.9 . .
C63 C64 H24 120.9 . .
O13 C65 C71 127.2(7) . .
O13 C65 C66 112.2(8) . .
C71 C65 C66 120.4(7) . .
C67 C66 O14 128.1(8) . .
C67 C66 C65 122.3(8) . .
O14 C66 C65 109.4(7) . .
C66 C67 C68 118.0(7) . .
C66 C67 H25 121.0 . .
C68 C67 H25 121.0 . .
C67 C68 C70 121.1(6) . .
C67 C68 C69 116.8(8) . 7
C70 C68 C69 122.2(7) . 7
O15 C69 C68 121.8(8) . 7
O15 C69 C70 121.6(7) . .
C68 C69 C70 116.6(7) 7 .
C68 C70 C71 119.5(7) . .
C68 C70 C69 121.2(7) . .
C71 C70 C69 119.2(7) . .
C65 C71 C70 118.3(7) . .
C65 C71 H26 120.8 . .
C70 C71 H26 120.8 . .
C2 O1 B1 106.2(7) . .
C3 O2 B1 109.6(6) . .
C22 O3 B2 108.0(6) . .
C23 O4 B2 108.1(6) . .
C38 O5 B3 108.4(7) . 7
C39 O6 B3 106.1(7) . 7
C51 O7 B1 105.9(7) . .
C52 O8 B1 107.2(7) . .
C58 O11 B3 105.7(7) . .
C59 O12 B3 105.7(7) . .
C65 O13 B2 106.9(6) . .
C66 O14 B2 106.8(6) . .
O8 B1 O2 114.7(8) . .
O8 B1 O7 106.2(8) . .
O2 B1 O7 111.2(8) . .
O8 B1 O1 111.6(8) . .
O2 B1 O1 104.1(7) . .
O7 B1 O1 109.1(7) . .
O13 B2 O3 111.9(7) . .
O13 B2 O4 113.2(7) . .
O3 B2 O4 103.2(7) . .
O13 B2 O14 104.6(7) . .
O3 B2 O14 112.6(7) . .
O4 B2 O14 111.6(7) . .
O5 B3 O6 105.0(8) 7 7
O5 B3 O12 111.4(8) 7 .
O6 B3 O12 111.5(8) 7 .
O5 B3 O11 113.3(8) 7 .
O6 B3 O11 111.1(8) 7 .
O12 B3 O11 104.6(8) . .
C2A C1A N1A 118.7(8) . .
C2A C1A H36 107.6 . .
N1A C1A H36 107.6 . .
C2A C1A H37 107.6 . .
N1A C1A H37 107.6 . .
H36 C1A H37 107.1 . .
C1A C2A C3A 111.8(8) . .
C1A C2A H38 109.3 . .
C3A C2A H38 109.3 . .
C1A C2A H39 109.3 . .
C3A C2A H39 109.3 . .
H38 C2A H39 107.9 . .
C4A C3A C2A 110.5(10) . .
C4A C3A H40 109.6 . .
C2A C3A H40 109.6 . .
C4A C3A H41 109.6 . .
C2A C3A H41 109.6 . .
H40 C3A H41 108.1 . .
C3A C4A H156 109.5 . .
C3A C4A H157 109.5 . .
H156 C4A H157 109.5 . .
C3A C4A H158 109.5 . .
H156 C4A H158 109.5 . .
H157 C4A H158 109.5 . .
C12A C11A N1A 114.2(7) . .
C12A C11A H42 108.7 . .
N1A C11A H42 108.7 . .
C12A C11A H43 108.7 . .
N1A C11A H43 108.7 . .
H42 C11A H43 107.6 . .
C11A C12A C13A 108.9(7) . .
C11A C12A H168 109.9 . .
C13A C12A H168 109.9 . .
C11A C12A H169 109.9 . .
C13A C12A H169 109.9 . .
H168 C12A H169 108.3 . .
C12A C13A C14A 108.3(7) . .
C12A C13A H46 110.0 . .
C14A C13A H46 110.0 . .
C12A C13A H47 110.0 . .
C14A C13A H47 110.0 . .
H46 C13A H47 108.4 . .
C13A C14A H159 109.5 . .
C13A C14A H160 109.5 . .
H159 C14A H160 109.5 . .
C13A C14A H161 109.5 . .
H159 C14A H161 109.5 . .
H160 C14A H161 109.5 . .
C22A C21A N1A 116.1(7) . .
C22A C21A H48 108.3 . .
N1A C21A H48 108.3 . .
C22A C21A H49 108.3 . .
N1A C21A H49 108.3 . .
H48 C21A H49 107.4 . .
C21A C22A C23A 110.4(7) . .
C21A C22A H50 109.6 . .
C23A C22A H50 109.6 . .
C21A C22A H51 109.6 . .
C23A C22A H51 109.6 . .
H50 C22A H51 108.1 . .
C24A C23A C22A 112.0(8) . .
C24A C23A H52 109.2 . .
C22A C23A H52 109.2 . .
C24A C23A H53 109.2 . .
C22A C23A H53 109.2 . .
H52 C23A H53 107.9 . .
C23A C24A H162 109.5 . .
C23A C24A H163 109.5 . .
H162 C24A H163 109.5 . .
C23A C24A H164 109.5 . .
H162 C24A H164 109.5 . .
H163 C24A H164 109.5 . .
N1A C31A C32A 115.6(7) . .
N1A C31A H54 108.4 . .
C32A C31A H54 108.4 . .
N1A C31A H55 108.4 . .
C32A C31A H55 108.4 . .
H54 C31A H55 107.4 . .
C33A C32A C31A 109.8(7) . .
C33A C32A H56 109.7 . .
C31A C32A H56 109.7 . .
C33A C32A H57 109.7 . .
C31A C32A H57 109.7 . .
H56 C32A H57 108.2 . .
C32A C33A C34A 111.3(7) . .
C32A C33A H58 109.4 . .
C34A C33A H58 109.4 . .
C32A C33A H59 109.4 . .
C34A C33A H59 109.4 . .
H58 C33A H59 108.0 . .
C33A C34A H165 109.5 . .
C33A C34A H166 109.5 . .
H165 C34A H166 109.5 . .
C33A C34A H167 109.5 . .
H165 C34A H167 109.5 . .
H166 C34A H167 109.5 . .
C21A N1A C31A 109.0(6) . .
C21A N1A C1A 107.9(6) . .
C31A N1A C1A 112.0(6) . .
C21A N1A C11A 109.6(6) . .
C31A N1A C11A 107.6(7) . .
C1A N1A C11A 110.7(6) . .
C2B C1B N1B 116.6(7) . .
C2B C1B H72 108.1 . .
N1B C1B H72 108.1 . .
C2B C1B H73 108.1 . .
N1B C1B H73 108.1 . .
H72 C1B H73 107.3 . .
C1B C2B C3B 109.5(8) . .
C1B C2B H74 109.8 . .
C3B C2B H74 109.8 . .
C1B C2B H75 109.8 . .
C3B C2B H75 109.8 . .
H74 C2B H75 108.2 . .
C2B C3B C4B 112.7(8) . .
C2B C3B H76 109.1 . .
C4B C3B H76 109.1 . .
C2B C3B H77 109.1 . .
C4B C3B H77 109.1 . .
H76 C3B H77 107.8 . .
C3B C4B H170 109.5 . .
C3B C4B H171 109.5 . .
H170 C4B H171 109.5 . .
C3B C4B H172 109.5 . .
H170 C4B H172 109.5 . .
H171 C4B H172 109.5 . .
C12B C11B N1B 117.3(7) . .
C12B C11B H78 108.0 . .
N1B C11B H78 108.0 . .
C12B C11B H79 108.0 . .
N1B C11B H79 108.0 . .
H78 C11B H79 107.2 . .
C13B C12B C11B 110.1(8) . .
C13B C12B H80 109.6 . .
C11B C12B H80 109.6 . .
C13B C12B H81 109.6 . .
C11B C12B H81 109.6 . .
H80 C12B H81 108.1 . .
C12B C13B C14B 115.1(9) . .
C12B C13B H82 108.5 . .
C14B C13B H82 108.5 . .
C12B C13B H83 108.5 . .
C14B C13B H83 108.5 . .
H82 C13B H83 107.5 . .
C13B C14B H173 109.5 . .
C13B C14B H174 109.5 . .
H173 C14B H174 109.5 . .
C13B C14B H175 109.5 . .
H173 C14B H175 109.5 . .
H174 C14B H175 109.5 . .
C22B C21B N1B 116.3(7) . .
C22B C21B H84 108.2 . .
N1B C21B H84 108.2 . .
C22B C21B H85 108.2 . .
N1B C21B H85 108.2 . .
H84 C21B H85 107.4 . .
C21B C22B C23B 112.3(8) . .
C21B C22B H86 109.2 . .
C23B C22B H86 109.2 . .
C21B C22B H87 109.2 . .
C23B C22B H87 109.2 . .
H86 C22B H87 107.9 . .
C24B C23B C22B 109.7(9) . .
C24B C23B H88 109.7 . .
C22B C23B H88 109.7 . .
C24B C23B H89 109.7 . .
C22B C23B H89 109.7 . .
H88 C23B H89 108.2 . .
C23B C24B H176 109.5 . .
C23B C24B H177 109.5 . .
H176 C24B H177 109.5 . .
C23B C24B H178 109.5 . .
H176 C24B H178 109.5 . .
H177 C24B H178 109.5 . .
C32B C31B N1B 115.3(7) . .
C32B C31B H90 108.4 . .
N1B C31B H90 108.4 . .
C32B C31B H91 108.4 . .
N1B C31B H91 108.4 . .
H90 C31B H91 107.5 . .
C33B C32B C31B 112.0(8) . .
C33B C32B H92 109.2 . .
C31B C32B H92 109.2 . .
C33B C32B H93 109.2 . .
C31B C32B H93 109.2 . .
H92 C32B H93 107.9 . .
C32B C33B C34B 114.7(8) . .
C32B C33B H94 108.6 . .
C34B C33B H94 108.6 . .
C32B C33B H95 108.6 . .
C34B C33B H95 108.6 . .
H94 C33B H95 107.6 . .
C33B C34B H179 109.5 . .
C33B C34B H180 109.5 . .
H179 C34B H180 109.5 . .
C33B C34B H181 109.5 . .
H179 C34B H181 109.5 . .
H180 C34B H181 109.5 . .
C1B N1B C11B 109.4(6) . .
C1B N1B C21B 109.0(6) . .
C11B N1B C21B 108.5(6) . .
C1B N1B C31B 111.7(7) . .
C11B N1B C31B 109.9(7) . .
C21B N1B C31B 108.2(6) . .
C2C C1C N1C 115(2) . .
C2C C1C H108 108.5 . .
N1C C1C H108 108.5 . .
C2C C1C H109 108.5 . .
N1C C1C H109 108.5 . .
H108 C1C H109 107.5 . .
C1C C2C C3C 115(2) . .
C1C C2C H110 108.5 . .
C3C C2C H110 108.5 . .
C1C C2C H111 108.5 . .
C3C C2C H111 108.5 . .
H110 C2C H111 107.5 . .
C2C C3C C4C 106.6(12) . .
C2C C3C H112 110.4 . .
C4C C3C H112 110.4 . .
C2C C3C H113 110.4 . .
C4C C3C H113 110.4 . .
H112 C3C H113 108.6 . .
C3C C4C H182 109.5 . .
C3C C4C H183 109.5 . .
H182 C4C H183 109.5 . .
C3C C4C H184 109.5 . .
H182 C4C H184 109.5 . .
H183 C4C H184 109.5 . .
N1C C11C C12C 125(2) . .
N1C C11C H114 106.2 . .
C12C C11C H114 106.2 . .
N1C C11C H115 106.2 . .
C12C C11C H115 106.2 . .
H114 C11C H115 106.3 . .
C11C C12C C13C 113(2) . .
C11C C12C H116 109.1 . .
C13C C12C H116 109.1 . .
C11C C12C H117 109.1 . .
C13C C12C H117 109.1 . .
H116 C12C H117 107.8 . .
C12C C13C C14C 95(2) . .
C12C C13C H118 112.8 . .
C14C C13C H118 112.8 . .
C12C C13C H119 112.8 . .
C14C C13C H119 112.8 . .
H118 C13C H119 110.2 . .
C13C C14C H185 109.5 . .
C13C C14C H186 109.5 . .
H185 C14C H186 109.5 . .
C13C C14C H187 109.5 . .
H185 C14C H187 109.5 . .
H186 C14C H187 109.5 . .
N1C C21C C22C 120(2) . .
N1C C21C H120 107.3 . .
C22C C21C H120 107.3 . .
N1C C21C H121 107.3 . .
C22C C21C H121 107.3 . .
H120 C21C H121 106.9 . .
C21C C22C C23C 123(2) . .
C21C C22C H122 106.7 . .
C23C C22C H122 106.7 . .
C21C C22C H123 106.7 . .
C23C C22C H123 106.7 . .
H122 C22C H123 106.6 . .
C24C C23C C22C 144(2) . .
C24C C23C H124 100.8 . .
C22C C23C H124 100.8 . .
C24C C23C H125 100.8 . .
C22C C23C H125 100.8 . .
H124 C23C H125 104.4 . .
C23C C24C H188 109.5 . .
C23C C24C H189 109.5 . .
H188 C24C H189 109.5 . .
C23C C24C H190 109.5 . .
H188 C24C H190 109.5 . .
H189 C24C H190 109.5 . .
C32C C31C N1C 121(3) . .
C32C C31C H126 107.1 . .
N1C C31C H126 107.1 . .
C32C C31C H127 107.1 . .
N1C C31C H127 107.1 . .
H126 C31C H127 106.8 . .
C31C C32C C33C 120(3) . .
C31C C32C H128 107.4 . .
C33C C32C H128 107.4 . .
C31C C32C H129 107.4 . .
C33C C32C H129 107.4 . .
H128 C32C H129 107.0 . .
C32C C33C C34C 110(3) . .
C32C C33C H130 109.6 . .
C34C C33C H130 109.6 . .
C32C C33C H131 109.6 . .
C34C C33C H131 109.6 . .
H130 C33C H131 108.1 . .
C33C C34C H191 109.5 . .
C33C C34C H192 109.5 . .
H191 C34C H192 109.5 . .
C33C C34C H193 109.5 . .
H191 C34C H193 109.5 . .
H192 C34C H193 109.5 . .
C21C N1C C11C 104.6(14) . .
C21C N1C C1C 112.5(19) . .
C11C N1C C1C 115.9(17) . .
C21C N1C C31C 105.7(17) . .
C11C N1C C31C 105.5(19) . .
C1C N1C C31C 111.7(18) . .
C2D C1D N1D 135(3) . .
C2D C1D H194 103.4 . .
N1D C1D H194 103.4 . .
C2D C1D H195 103.4 . .
N1D C1D H195 103.4 . .
H194 C1D H195 105.2 . .
C3D C2D C1D 120(4) . .
C3D C2D H196 107.4 . .
C1D C2D H196 107.4 . .
C3D C2D H197 107.4 . .
C1D C2D H197 107.4 . .
H196 C2D H197 107.0 . .
C2D C3D C4D 123(3) . .
C2D C3D H198 106.5 . .
C4D C3D H198 106.5 . .
C2D C3D H199 106.5 . .
C4D C3D H199 106.5 . .
H198 C3D H199 106.5 . .
C3D C4D H200 109.5 . .
C3D C4D H201 109.5 . .
H200 C4D H201 109.5 . .
C3D C4D H202 109.5 . .
H200 C4D H202 109.5 . .
H201 C4D H202 109.5 . .
N1D C11D C12D 134(4) . .
N1D C11D H207 103.8 . .
C12D C11D H207 103.8 . .
N1D C11D H208 103.8 . .
C12D C11D H208 103.8 . .
H207 C11D H208 105.4 . .
C11D C12D C13D 163(5) . .
C11D C12D H209 95.2 . .
C13D C12D H209 95.2 . .
C11D C12D H210 95.2 . .
C13D C12D H210 95.2 . .
H209 C12D H210 103.2 . .
C14D C13D C12D 100(3) . .
C14D C13D H211 111.8 . .
C12D C13D H211 111.8 . .
C14D C13D H212 111.8 . .
C12D C13D H212 111.8 . .
H211 C13D H212 109.5 . .
C13D C14D H213 109.5 . .
C13D C14D H214 109.5 . .
H213 C14D H214 109.5 . .
C13D C14D H215 109.5 . .
H213 C14D H215 109.5 . .
H214 C14D H215 109.5 . .
N1D C21D C27D 108(3) . .
N1D C21D C22D 108(2) . .
C23D C22D C21D 101(3) . .
C23D C22D H223 111.5 . .
C21D C22D H223 111.5 . .
C23D C22D H224 111.5 . .
C21D C22D H224 111.5 . .
H223 C22D H224 109.4 . .
C22D C23D C24D 118(3) . .
C22D C23D H227 107.9 . .
C24D C23D H227 107.9 . .
C22D C23D H228 107.9 . .
C24D C23D H228 107.9 . .
H227 C23D H228 107.2 . .
C23D C24D H231 109.5 . .
C23D C24D H232 109.5 . .
H231 C24D H232 109.5 . .
C23D C24D H233 109.5 . .
H231 C24D H233 109.5 . .
H232 C24D H233 109.5 . .
C28D C27D C21D 138(4) . .
C28D C27D H237 102.7 . .
C21D C27D H237 102.7 . .
C28D C27D H238 102.7 . .
C21D C27D H238 102.7 . .
H237 C27D H238 105.0 . .
C27D C28D C29D 148(4) . .
C27D C28D H229 99.9 . .
C29D C28D H229 99.9 . .
C27D C28D H230 99.9 . .
C29D C28D H230 99.9 . .
H229 C28D H230 104.1 . .
C28D C29D H234 109.5 . .
C28D C29D H235 109.5 . .
H234 C29D H235 109.5 . .
C28D C29D H236 109.5 . .
H234 C29D H236 109.5 . .
H235 C29D H236 109.5 . .
N1D C31D C32D 103(2) . .
N1D C31D H203 111.1 . .
C32D C31D H203 111.1 . .
N1D C31D H204 111.1 . .
C32D C31D H204 111.1 . .
H203 C31D H204 109.1 . .
C31D C32D C33D 122(2) . .
C31D C32D H205 106.8 . .
C33D C32D H205 106.8 . .
C31D C32D H206 106.8 . .
C33D C32D H206 106.8 . .
H205 C32D H206 106.7 . .
C34D C33D C32D 149(3) . .
C34D C33D H216 99.5 . .
C32D C33D H216 99.5 . .
C34D C33D H217 99.5 . .
C32D C33D H217 99.5 . .
H216 C33D H217 104.1 . .
C33D C34D H218 109.5 . .
C33D C34D H219 109.5 . .
H218 C34D H219 109.5 . .
C33D C34D H220 109.5 . .
H218 C34D H220 109.5 . .
H219 C34D H220 109.5 . .
C31D N1D C21D 121(3) . .
C31D N1D C11D 94(2) . .
C21D N1D C11D 117(2) . .
C31D N1D C1D 106(2) . .
C21D N1D C1D 107(2) . .
C11D N1D C1D 110(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.384(10) .
C1 C10 1.395(10) .
C1 C15 1.456(10) .
C2 O1 1.359(9) .
C2 C3 1.428(10) .
C3 C4 1.340(10) .
C3 O2 1.357(10) .
C4 C5 1.426(11) .
C4 H1 0.9300 .
C5 C6 1.387(11) .
C5 C10 1.407(10) .
C6 C7 1.376(11) .
C6 H2 0.9300 .
C7 C8 1.371(11) .
C7 C11 1.472(13) .
C8 C9 1.366(10) .
C8 H3 0.9300 .
C9 C10 1.451(10) .
C9 H4 0.9300 .
C11 C12 1.637(19) .
C11 H27 0.9700 .
C11 H28 0.9700 .
C12 C13 1.565(17) .
C12 H29 0.9700 .
C12 H30 0.9700 .
C13 C14 1.471(15) .
C13 H31 0.9700 .
C13 H32 0.9700 .
C14 H150 0.9600 .
C14 H151 0.9600 .
C14 H152 0.9600 .
C15 C20 1.363(9) .
C15 C16 1.402(10) .
C16 C17 1.371(9) .
C16 H5 0.9300 .
C17 C18 1.415(10) .
C17 H6 0.9300 .
C18 C19 1.353(10) .
C18 C21 1.477(10) .
C19 C20 1.394(10) .
C19 H7 0.9300 .
C20 H8 0.9300 .
C21 C22 1.337(9) .
C21 C30 1.455(9) .
C22 O3 1.370(8) .
C22 C23 1.385(9) .
C23 O4 1.353(8) .
C23 C24 1.366(9) .
C24 C25 1.427(9) .
C24 C31 1.483(9) .
C25 C26 1.417(9) .
C25 C30 1.434(9) .
C26 C27 1.370(10) .
C26 H9 0.9300 .
C27 C28 1.390(10) .
C27 H10 0.9300 .
C28 C29 1.351(10) .
C28 H11 0.9300 .
C29 C30 1.398(10) .
C29 H12 0.9300 .
C31 C36 1.385(9) .
C31 C32 1.397(10) .
C32 C33 1.365(10) .
C32 H13 0.9300 .
C33 C34 1.396(10) .
C33 H14 0.9300 .
C34 C35 1.381(10) .
C34 C37 1.481(10) .
C35 C36 1.392(9) .
C35 H15 0.9300 .
C36 H16 0.9300 .
C37 C38 1.340(10) .
C37 C46 1.445(10) .
C38 O5 1.359(8) .
C38 C39 1.390(10) .
C39 C40 1.343(11) .
C39 O6 1.386(9) .
C40 C41 1.424(11) .
C40 H17 0.9300 .
C41 C42 1.403(11) .
C41 C46 1.420(11) .
C42 C43 1.316(12) .
C42 H18 0.9300 .
C43 C44 1.419(13) .
C43 C47 1.69(2) .
C44 C45 1.355(11) .
C44 H19 0.9300 .
C45 C46 1.401(11) .
C45 H20 0.9300 .
C47 C48 1.41(2) .
C47 H144 0.9700 .
C47 H145 0.9700 .
C48 C49 1.60(3) .
C48 H146 0.9700 .
C48 H147 0.9700 .
C49 C50 1.45(2) .
C49 H148 0.9700 .
C49 H149 0.9700 .
C50 H153 0.9600 .
C50 H154 0.9600 .
C50 H155 0.9600 .
C51 C64 1.315(10) .
C51 O7 1.355(8) .
C51 C52 1.420(11) .
C52 O8 1.358(9) .
C52 C53 1.375(11) .
C53 C54 1.402(10) .
C53 H21 0.9300 .
C54 C63 1.380(10) .
C54 C55 1.491(11) .
C55 O9 1.194(9) .
C55 C56 1.485(11) .
C56 C61 1.403(10) .
C56 C57 1.412(10) .
C57 C58 1.366(10) .
C57 H22 0.9300 .
C58 O11 1.322(9) .
C58 C59 1.381(11) .
C59 O12 1.352(9) .
C59 C60 1.391(11) .
C60 C61 1.410(10) .
C60 H23 0.9300 .
C61 C62 1.483(11) .
C62 O10 1.258(9) .
C62 C63 1.468(11) .
C63 C64 1.418(10) .
C64 H24 0.9300 .
C65 O13 1.351(8) .
C65 C71 1.367(9) .
C65 C66 1.375(9) .
C66 C67 1.360(9) .
C66 O14 1.372(8) .
C67 C68 1.380(9) .
C67 H25 0.9300 .
C68 C70 1.390(9) .
C68 C69 1.484(10) 7
C69 O15 1.234(8) .
C69 C68 1.484(10) 7
C69 C70 1.488(10) .
C70 C71 1.410(9) .
C71 H26 0.9300 .
O1 B1 1.513(10) .
O2 B1 1.467(11) .
O3 B2 1.471(11) .
O4 B2 1.485(9) .
O5 B3 1.455(11) 7
O6 B3 1.479(10) 7
O7 B1 1.497(11) .
O8 B1 1.446(12) .
O11 B3 1.500(12) .
O12 B3 1.481(11) .
O13 B2 1.467(11) .
O14 B2 1.493(10) .
B3 O5 1.455(11) 7
B3 O6 1.479(10) 7
C1A C2A 1.469(11) .
C1A N1A 1.531(10) .
C1A H36 0.9700 .
C1A H37 0.9700 .
C2A C3A 1.509(13) .
C2A H38 0.9700 .
C2A H39 0.9700 .
C3A C4A 1.504(13) .
C3A H40 0.9700 .
C3A H41 0.9700 .
C4A H156 0.9600 .
C4A H157 0.9600 .
C4A H158 0.9600 .
C11A C12A 1.492(10) .
C11A N1A 1.543(9) .
C11A H42 0.9700 .
C11A H43 0.9700 .
C12A C13A 1.531(10) .
C12A H168 0.9700 .
C12A H169 0.9700 .
C13A C14A 1.537(10) .
C13A H46 0.9700 .
C13A H47 0.9700 .
C14A H159 0.9600 .
C14A H160 0.9600 .
C14A H161 0.9600 .
C21A C22A 1.496(10) .
C21A N1A 1.523(8) .
C21A H48 0.9700 .
C21A H49 0.9700 .
C22A C23A 1.551(10) .
C22A H50 0.9700 .
C22A H51 0.9700 .
C23A C24A 1.489(11) .
C23A H52 0.9700 .
C23A H53 0.9700 .
C24A H162 0.9600 .
C24A H163 0.9600 .
C24A H164 0.9600 .
C31A N1A 1.524(9) .
C31A C32A 1.524(9) .
C31A H54 0.9700 .
C31A H55 0.9700 .
C32A C33A 1.479(10) .
C32A H56 0.9700 .
C32A H57 0.9700 .
C33A C34A 1.590(10) .
C33A H58 0.9700 .
C33A H59 0.9700 .
C34A H165 0.9600 .
C34A H166 0.9600 .
C34A H167 0.9600 .
C1B C2B 1.464(10) .
C1B N1B 1.520(9) .
C1B H72 0.9700 .
C1B H73 0.9700 .
C2B C3B 1.512(11) .
C2B H74 0.9700 .
C2B H75 0.9700 .
C3B C4B 1.552(11) .
C3B H76 0.9700 .
C3B H77 0.9700 .
C4B H170 0.9600 .
C4B H171 0.9600 .
C4B H172 0.9600 .
C11B C12B 1.527(11) .
C11B N1B 1.541(10) .
C11B H78 0.9700 .
C11B H79 0.9700 .
C12B C13B 1.464(11) .
C12B H80 0.9700 .
C12B H81 0.9700 .
C13B C14B 1.483(12) .
C13B H82 0.9700 .
C13B H83 0.9700 .
C14B H173 0.9600 .
C14B H174 0.9600 .
C14B H175 0.9600 .
C21B C22B 1.515(11) .
C21B N1B 1.546(9) .
C21B H84 0.9700 .
C21B H85 0.9700 .
C22B C23B 1.520(12) .
C22B H86 0.9700 .
C22B H87 0.9700 .
C23B C24B 1.516(13) .
C23B H88 0.9700 .
C23B H89 0.9700 .
C24B H176 0.9600 .
C24B H177 0.9600 .
C24B H178 0.9600 .
C31B C32B 1.502(10) .
C31B N1B 1.547(10) .
C31B H90 0.9700 .
C31B H91 0.9700 .
C32B C33B 1.484(11) .
C32B H92 0.9700 .
C32B H93 0.9700 .
C33B C34B 1.502(12) .
C33B H94 0.9700 .
C33B H95 0.9700 .
C34B H179 0.9600 .
C34B H180 0.9600 .
C34B H181 0.9600 .
C1C C2C 1.281(19) .
C1C N1C 1.47(2) .
C1C H108 0.9700 .
C1C H109 0.9700 .
C2C C3C 1.57(2) .
C2C H110 0.9700 .
C2C H111 0.9700 .
C3C C4C 1.619(17) .
C3C H112 0.9700 .
C3C H113 0.9700 .
C4C H182 0.9600 .
C4C H183 0.9600 .
C4C H184 0.9600 .
C11C N1C 1.457(16) .
C11C C12C 1.53(3) .
C11C H114 0.9700 .
C11C H115 0.9700 .
C12C C13C 1.59(3) .
C12C H116 0.9700 .
C12C H117 0.9700 .
C13C C14C 1.69(4) .
C13C H118 0.9700 .
C13C H119 0.9700 .
C14C H185 0.9600 .
C14C H186 0.9600 .
C14C H187 0.9600 .
C21C N1C 1.45(2) .
C21C C22C 1.457(16) .
C21C H120 0.9700 .
C21C H121 0.9700 .
C22C C23C 1.483(15) .
C22C H122 0.9700 .
C22C H123 0.9700 .
C23C C24C 1.445(17) .
C23C H124 0.9700 .
C23C H125 0.9700 .
C24C H188 0.9600 .
C24C H189 0.9600 .
C24C H190 0.9600 .
C31C C32C 1.26(3) .
C31C N1C 1.53(3) .
C31C H126 0.9700 .
C31C H127 0.9700 .
C32C C33C 1.43(3) .
C32C H128 0.9700 .
C32C H129 0.9700 .
C33C C34C 1.65(4) .
C33C H130 0.9700 .
C33C H131 0.9700 .
C34C H191 0.9600 .
C34C H192 0.9600 .
C34C H193 0.9600 .
C1D C2D 1.36(3) .
C1D N1D 1.60(3) .
C1D H194 0.9700 .
C1D H195 0.9700 .
C2D C3D 1.31(3) .
C2D H196 0.9700 .
C2D H197 0.9700 .
C3D C4D 1.56(3) .
C3D H198 0.9700 .
C3D H199 0.9700 .
C4D H200 0.9600 .
C4D H201 0.9600 .
C4D H202 0.9600 .
C11D N1D 1.55(3) .
C11D C12D 1.560(18) .
C11D H207 0.9700 .
C11D H208 0.9700 .
C12D C13D 1.569(18) .
C12D H209 0.9700 .
C12D H210 0.9700 .
C13D C14D 1.523(19) .
C13D H211 0.9700 .
C13D H212 0.9700 .
C14D H213 0.9600 .
C14D H214 0.9600 .
C14D H215 0.9600 .
C21D N1D 1.50(3) .
C21D C27D 1.52(5) .
C21D C22D 1.67(3) .
C22D C23D 1.42(4) .
C22D H223 0.9700 .
C22D H224 0.9700 .
C23D C24D 1.73(4) .
C23D H227 0.9700 .
C23D H228 0.9700 .
C24D H231 0.9600 .
C24D H232 0.9600 .
C24D H233 0.9600 .
C27D C28D 1.42(5) .
C27D H237 0.9700 .
C27D H238 0.9700 .
C28D C29D 1.58(5) .
C28D H229 0.9700 .
C28D H230 0.9700 .
C29D H234 0.9600 .
C29D H235 0.9600 .
C29D H236 0.9600 .
C31D N1D 1.47(3) .
C31D C32D 1.63(3) .
C31D H203 0.9700 .
C31D H204 0.9700 .
C32D C33D 1.73(3) .
C32D H205 0.9700 .
C32D H206 0.9700 .
C33D C34D 1.59(4) .
C33D H216 0.9700 .
C33D H217 0.9700 .
C34D H218 0.9600 .
C34D H219 0.9600 .
C34D H220 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10 C1 C2 O1 178.3(7) . .
C15 C1 C2 O1 0.0(11) . .
C10 C1 C2 C3 -0.9(11) . .
C15 C1 C2 C3 -179.3(7) . .
O1 C2 C3 C4 -179.4(7) . .
C1 C2 C3 C4 0.0(12) . .
O1 C2 C3 O2 2.7(9) . .
C1 C2 C3 O2 -177.9(7) . .
O2 C3 C4 C5 177.7(7) . .
C2 C3 C4 C5 0.4(12) . .
C3 C4 C5 C6 178.6(8) . .
C3 C4 C5 C10 0.3(12) . .
C10 C5 C6 C7 -0.1(13) . .
C4 C5 C6 C7 -178.4(8) . .
C5 C6 C7 C8 1.7(14) . .
C5 C6 C7 C11 177.6(9) . .
C6 C7 C8 C9 -2.2(13) . .
C11 C7 C8 C9 -178.1(9) . .
C7 C8 C9 C10 1.0(13) . .
C2 C1 C10 C5 1.7(11) . .
C15 C1 C10 C5 179.8(7) . .
C2 C1 C10 C9 -176.9(6) . .
C15 C1 C10 C9 1.3(11) . .
C6 C5 C10 C1 -179.7(7) . .
C4 C5 C10 C1 -1.4(12) . .
C6 C5 C10 C9 -1.1(11) . .
C4 C5 C10 C9 177.2(7) . .
C8 C9 C10 C1 179.3(7) . .
C8 C9 C10 C5 0.7(11) . .
C8 C7 C11 C12 74.1(13) . .
C6 C7 C11 C12 -101.6(11) . .
C7 C11 C12 C13 62.3(13) . .
C11 C12 C13 C14 179.1(10) . .
C2 C1 C15 C20 -122.6(8) . .
C10 C1 C15 C20 59.2(11) . .
C2 C1 C15 C16 51.5(10) . .
C10 C1 C15 C16 -126.7(8) . .
C20 C15 C16 C17 -5.1(11) . .
C1 C15 C16 C17 -179.6(7) . .
C15 C16 C17 C18 -1.0(11) . .
C16 C17 C18 C19 5.9(11) . .
C16 C17 C18 C21 -177.0(7) . .
C17 C18 C19 C20 -4.8(12) . .
C21 C18 C19 C20 178.2(7) . .
C16 C15 C20 C19 6.3(11) . .
C1 C15 C20 C19 -179.1(8) . .
C18 C19 C20 C15 -1.5(13) . .
C19 C18 C21 C22 128.0(9) . .
C17 C18 C21 C22 -48.9(11) . .
C19 C18 C21 C30 -56.3(11) . .
C17 C18 C21 C30 126.8(8) . .
C30 C21 C22 O3 -179.5(6) . .
C18 C21 C22 O3 -3.5(12) . .
C30 C21 C22 C23 3.4(12) . .
C18 C21 C22 C23 179.4(7) . .
C21 C22 C23 O4 177.6(7) . .
O3 C22 C23 O4 0.1(8) . .
C21 C22 C23 C24 -0.1(12) . .
O3 C22 C23 C24 -177.6(6) . .
O4 C23 C24 C25 -179.2(7) . .
C22 C23 C24 C25 -1.9(11) . .
O4 C23 C24 C31 3.5(12) . .
C22 C23 C24 C31 -179.2(7) . .
C23 C24 C25 C26 -178.3(7) . .
C31 C24 C25 C26 -0.9(11) . .
C23 C24 C25 C30 0.3(10) . .
C31 C24 C25 C30 177.7(7) . .
C24 C25 C26 C27 178.1(8) . .
C30 C25 C26 C27 -0.6(12) . .
C25 C26 C27 C28 -1.7(14) . .
C26 C27 C28 C29 3.2(14) . .
C27 C28 C29 C30 -2.5(15) . .
C28 C29 C30 C25 0.2(13) . .
C28 C29 C30 C21 179.8(8) . .
C26 C25 C30 C29 1.3(11) . .
C24 C25 C30 C29 -177.4(7) . .
C26 C25 C30 C21 -178.3(7) . .
C24 C25 C30 C21 3.0(11) . .
C22 C21 C30 C29 175.7(8) . .
C18 C21 C30 C29 -0.3(12) . .
C22 C21 C30 C25 -4.7(11) . .
C18 C21 C30 C25 179.2(7) . .
C23 C24 C31 C36 -127.7(8) . .
C25 C24 C31 C36 55.2(10) . .
C23 C24 C31 C32 53.2(10) . .
C25 C24 C31 C32 -124.0(8) . .
C36 C31 C32 C33 -2.2(11) . .
C24 C31 C32 C33 177.0(7) . .
C31 C32 C33 C34 0.0(12) . .
C32 C33 C34 C35 2.0(11) . .
C32 C33 C34 C37 -175.4(7) . .
C33 C34 C35 C36 -1.8(11) . .
C37 C34 C35 C36 175.6(7) . .
C32 C31 C36 C35 2.4(11) . .
C24 C31 C36 C35 -176.8(7) . .
C34 C35 C36 C31 -0.4(11) . .
C35 C34 C37 C38 123.7(9) . .
C33 C34 C37 C38 -59.0(11) . .
C35 C34 C37 C46 -52.4(12) . .
C33 C34 C37 C46 124.9(9) . .
C46 C37 C38 O5 178.3(8) . .
C34 C37 C38 O5 1.9(14) . .
C46 C37 C38 C39 -2.8(13) . .
C34 C37 C38 C39 -179.2(8) . .
C37 C38 C39 C40 3.8(15) . .
O5 C38 C39 C40 -177.1(9) . .
C37 C38 C39 O6 178.8(8) . .
O5 C38 C39 O6 -2.2(10) . .
O6 C39 C40 C41 -179.7(9) . .
C38 C39 C40 C41 -5.7(15) . .
C39 C40 C41 C42 -177.6(10) . .
C39 C40 C41 C46 6.8(15) . .
C46 C41 C42 C43 -1.7(19) . .
C40 C41 C42 C43 -177.2(13) . .
C41 C42 C43 C44 -4(2) . .
C41 C42 C43 C47 -162.5(14) . .
C42 C43 C44 C45 5(2) . .
C47 C43 C44 C45 164.7(14) . .
C43 C44 C45 C46 -1.2(19) . .
C44 C45 C46 C41 -4.1(16) . .
C44 C45 C46 C37 -176.6(10) . .
C42 C41 C46 C45 5.5(15) . .
C40 C41 C46 C45 -178.7(9) . .
C42 C41 C46 C37 178.2(10) . .
C40 C41 C46 C37 -6.1(14) . .
C38 C37 C46 C45 176.1(9) . .
C34 C37 C46 C45 -7.6(15) . .
C38 C37 C46 C41 4.0(13) . .
C34 C37 C46 C41 -179.7(9) . .
C42 C43 C47 C48 -108.8(18) . .
C44 C43 C47 C48 92.0(18) . .
C43 C47 C48 C49 59(3) . .
C47 C48 C49 C50 41(3) . .
C64 C51 C52 O8 -179.6(7) . .
O7 C51 C52 O8 -1.0(8) . .
C64 C51 C52 C53 3.9(11) . .
O7 C51 C52 C53 -177.5(6) . .
O8 C52 C53 C54 -177.3(7) . .
C51 C52 C53 C54 -1.5(11) . .
C52 C53 C54 C63 -0.3(11) . .
C52 C53 C54 C55 173.1(6) . .
C63 C54 C55 O9 -179.5(7) . .
C53 C54 C55 O9 7.3(11) . .
C63 C54 C55 C56 -1.4(10) . .
C53 C54 C55 C56 -174.7(6) . .
O9 C55 C56 C61 174.1(7) . .
C54 C55 C56 C61 -3.9(10) . .
O9 C55 C56 C57 -6.5(11) . .
C54 C55 C56 C57 175.4(6) . .
C61 C56 C57 C58 -2.7(10) . .
C55 C56 C57 C58 177.9(7) . .
C56 C57 C58 O11 177.5(6) . .
C56 C57 C58 C59 1.1(11) . .
O11 C58 C59 O12 3.0(9) . .
C57 C58 C59 O12 179.9(7) . .
O11 C58 C59 C60 -177.8(6) . .
C57 C58 C59 C60 -0.9(12) . .
O12 C59 C60 C61 -178.7(7) . .
C58 C59 C60 C61 2.3(10) . .
C57 C56 C61 C60 4.4(10) . .
C55 C56 C61 C60 -176.3(7) . .
C57 C56 C61 C62 -176.4(6) . .
C55 C56 C61 C62 2.9(10) . .
C59 C60 C61 C56 -4.1(10) . .
C59 C60 C61 C62 176.7(6) . .
C56 C61 C62 O10 176.4(7) . .
C60 C61 C62 O10 -4.3(11) . .
C56 C61 C62 C63 3.2(10) . .
C60 C61 C62 C63 -177.5(6) . .
C53 C54 C63 C64 0.0(11) . .
C55 C54 C63 C64 -172.9(6) . .
C53 C54 C63 C62 -179.7(7) . .
C55 C54 C63 C62 7.4(10) . .
O10 C62 C63 C54 178.4(7) . .
C61 C62 C63 C54 -8.4(10) . .
O10 C62 C63 C64 -1.2(11) . .
C61 C62 C63 C64 172.0(6) . .
O7 C51 C64 C63 177.6(6) . .
C52 C51 C64 C63 -4.1(11) . .
C54 C63 C64 C51 2.3(10) . .
C62 C63 C64 C51 -178.1(7) . .
O13 C65 C66 C67 -178.0(6) . .
C71 C65 C66 C67 6.0(11) . .
O13 C65 C66 O14 -3.0(8) . .
C71 C65 C66 O14 -179.0(6) . .
O14 C66 C67 C68 -177.9(6) . .
C65 C66 C67 C68 -3.8(10) . .
C66 C67 C68 C70 2.2(10) . .
C66 C67 C68 C69 -179.2(6) . 7
C67 C68 C70 C71 -2.6(10) . .
C69 C68 C70 C71 178.9(6) 7 .
C67 C68 C70 C69 -180.0(6) . .
C69 C68 C70 C69 1.5(11) 7 .
O15 C69 C70 C68 177.9(6) . .
C68 C69 C70 C68 -1.4(10) 7 .
O15 C69 C70 C71 0.5(10) . .
C68 C69 C70 C71 -178.8(6) 7 .
O13 C65 C71 C70 178.5(6) . .
C66 C65 C71 C70 -6.1(10) . .
C68 C70 C71 C65 4.5(10) . .
C69 C70 C71 C65 -178.1(6) . .
C1 C2 O1 B1 174.8(8) . .
C3 C2 O1 B1 -5.9(9) . .
C4 C3 O2 B1 -175.7(9) . .
C2 C3 O2 B1 1.9(9) . .
C21 C22 O3 B2 -172.4(8) . .
C23 C22 O3 B2 5.1(8) . .
C24 C23 O4 B2 172.4(8) . .
C22 C23 O4 B2 -5.2(8) . .
C37 C38 O5 B3 -174.8(9) . 7
C39 C38 O5 B3 6.2(10) . 7
C40 C39 O6 B3 171.9(10) . 7
C38 C39 O6 B3 -2.7(10) . 7
C64 C51 O7 B1 -177.1(8) . .
C52 C51 O7 B1 4.4(8) . .
C53 C52 O8 B1 173.2(8) . .
C51 C52 O8 B1 -3.0(8) . .
C57 C58 O11 B3 174.6(8) . .
C59 C58 O11 B3 -8.6(8) . .
C58 C59 O12 B3 4.1(8) . .
C60 C59 O12 B3 -175.0(8) . .
C71 C65 O13 B2 179.4(8) . .
C66 C65 O13 B2 3.7(8) . .
C67 C66 O14 B2 175.6(7) . .
C65 C66 O14 B2 0.9(8) . .
C52 O8 B1 O2 -117.7(8) . .
C52 O8 B1 O7 5.5(8) . .
C52 O8 B1 O1 124.3(7) . .
C3 O2 B1 O8 -127.4(7) . .
C3 O2 B1 O7 112.1(7) . .
C3 O2 B1 O1 -5.2(9) . .
C51 O7 B1 O8 -6.1(8) . .
C51 O7 B1 O2 119.3(7) . .
C51 O7 B1 O1 -126.5(8) . .
C2 O1 B1 O8 130.9(8) . .
C2 O1 B1 O2 6.7(9) . .
C2 O1 B1 O7 -112.0(8) . .
C65 O13 B2 O3 119.3(6) . .
C65 O13 B2 O4 -124.6(7) . .
C65 O13 B2 O14 -2.9(8) . .
C22 O3 B2 O13 114.3(6) . .
C22 O3 B2 O4 -7.8(8) . .
C22 O3 B2 O14 -128.2(7) . .
C23 O4 B2 O13 -113.3(8) . .
C23 O4 B2 O3 7.8(8) . .
C23 O4 B2 O14 129.0(8) . .
C66 O14 B2 O13 1.2(8) . .
C66 O14 B2 O3 -120.5(7) . .
C66 O14 B2 O4 124.0(7) . .
C59 O12 B3 O5 114.0(8) . 7
C59 O12 B3 O6 -129.0(8) . 7
C59 O12 B3 O11 -8.8(8) . .
C58 O11 B3 O5 -111.0(8) . 7
C58 O11 B3 O6 131.1(7) . 7
C58 O11 B3 O12 10.6(8) . .
N1A C1A C2A C3A -174.5(7) . .
C1A C2A C3A C4A -176.2(8) . .
N1A C11A C12A C13A -171.0(6) . .
C11A C12A C13A C14A 177.7(7) . .
N1A C21A C22A C23A 168.4(6) . .
C21A C22A C23A C24A 178.0(7) . .
N1A C31A C32A C33A -176.0(7) . .
C31A C32A C33A C34A -177.6(7) . .
C22A C21A N1A C31A 59.2(9) . .
C22A C21A N1A C1A -179.0(7) . .
C22A C21A N1A C11A -58.3(9) . .
C32A C31A N1A C21A 173.9(7) . .
C32A C31A N1A C1A 54.6(9) . .
C32A C31A N1A C11A -67.3(9) . .
C2A C1A N1A C21A -65.1(9) . .
C2A C1A N1A C31A 54.8(9) . .
C2A C1A N1A C11A 174.9(7) . .
C12A C11A N1A C21A -49.2(10) . .
C12A C11A N1A C31A -167.6(7) . .
C12A C11A N1A C1A 69.7(8) . .
N1B C1B C2B C3B 177.6(6) . .
C1B C2B C3B C4B -178.7(7) . .
N1B C11B C12B C13B 179.3(7) . .
C11B C12B C13B C14B -74.1(10) . .
N1B C21B C22B C23B 156.4(9) . .
C21B C22B C23B C24B 179.8(9) . .
N1B C31B C32B C33B -177.2(8) . .
C31B C32B C33B C34B -179.7(9) . .
C2B C1B N1B C11B 173.2(7) . .
C2B C1B N1B C21B -68.3(9) . .
C2B C1B N1B C31B 51.3(9) . .
C12B C11B N1B C1B 73.7(9) . .
C12B C11B N1B C21B -45.1(10) . .
C12B C11B N1B C31B -163.3(7) . .
C22B C21B N1B C1B -176.8(8) . .
C22B C21B N1B C11B -57.8(10) . .
C22B C21B N1B C31B 61.5(9) . .
C32B C31B N1B C1B 59.7(9) . .
C32B C31B N1B C11B -61.9(9) . .
C32B C31B N1B C21B 179.8(7) . .
N1C C1C C2C C3C 164.9(14) . .
C1C C2C C3C C4C 170.0(17) . .
N1C C11C C12C C13C -179.8(17) . .
C11C C12C C13C C14C 172(2) . .
N1C C21C C22C C23C -169.8(18) . .
C21C C22C C23C C24C -51(6) . .
N1C C31C C32C C33C 164(3) . .
C31C C32C C33C C34C 135(4) . .
C22C C21C N1C C11C -68(3) . .
C22C C21C N1C C1C 59(3) . .
C22C C21C N1C C31C -179(2) . .
C12C C11C N1C C21C -73(3) . .
C12C C11C N1C C1C 163(2) . .
C12C C11C N1C C31C 38(2) . .
C2C C1C N1C C21C 173.0(19) . .
C2C C1C N1C C11C -67(3) . .
C2C C1C N1C C31C 54(3) . .
C32C C31C N1C C21C -82(3) . .
C32C C31C N1C C11C 167(3) . .
C32C C31C N1C C1C 40(3) . .
N1D C1D C2D C3D -179(3) . .
C1D C2D C3D C4D -68(5) . .
N1D C11D C12D C13D -50(11) . .
C11D C12D C13D C14D 29(11) . .
N1D C21D C22D C23D 169(3) . .
C21D C22D C23D C24D -180(3) . .
N1D C21D C27D C28D 159(6) . .
C21D C27D C28D C29D -159(5) . .
N1D C31D C32D C33D 171(2) . .
C31D C32D C33D C34D -47(5) . .
C32D C31D N1D C21D 54(4) . .
C32D C31D N1D C11D 179(2) . .
C32D C31D N1D C1D -69(3) . .
C27D C21D N1D C31D 165(3) . .
C22D C21D N1D C31D 49(4) . .
C27D C21D N1D C11D 51(4) . .
C22D C21D N1D C11D -64(3) . .
C27D C21D N1D C1D -73(3) . .
C22D C21D N1D C1D 172(2) . .
C12D C11D N1D C31D 46(5) . .
C12D C11D N1D C21D 174(3) . .
C12D C11D N1D C1D -63(5) . .
C2D C1D N1D C31D -53(4) . .
C2D C1D N1D C21D 176(3) . .
C2D C1D N1D C11D 47(4) . .
