#------------------------------------------------------------------------------
#$Date: 2024-10-18 18:16:49 +0300 (Fri, 18 Oct 2024) $
#$Revision: 295543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241321.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_7241321
loop_
_publ_author_name
'Kadiyala, Veerabhushanam'
'Kumar, Perla Bharath'
'Sunil, Komalla'
'Raju, Chittala Emmaniel'
'Sridhar, Balasubramanian'
'Karunakar, Galla V.'
_publ_section_title
;
 Gold(iii) promoted formation of dihydroquinazolinones: double X--H
 activation by gold
;
_journal_issue                   59
_journal_name_full               'RSC Advances'
_journal_page_first              35681
_journal_page_last               35691
_journal_paper_doi               10.1039/D0RA06537D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C34 H24 N2 O4, 0.5(C2 H5 O)'
_chemical_formula_sum            'C35 H26.5 N2 O4.5'
_chemical_formula_weight         547.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-22 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.5810(10)
_cell_angle_beta                 91.205(2)
_cell_angle_gamma                98.758(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1182(6)
_cell_length_b                   13.8291(10)
_cell_length_c                   23.4126(16)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.58
_cell_measurement_theta_min      2.39
_cell_volume                     2831.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.1037
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28587
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.896
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker,2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0774
_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)+(0.0834P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.2035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5151
_reflns_number_total             9961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra06537d2.cif
_cod_data_source_block           BG03M
_cod_depositor_comments
;

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C70 H53 N4 O9'
_cod_original_formula_weight         1094.16
_cod_original_formula_moiety         '2(C34 H24 N2 O4), C2 H5 O'
_cod_original_formula_units_Z            2
_cod_database_code               7241321
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6726(4) -0.0879(3) -0.15627(16) 0.0408(10) Uani 1 1 d . . . . .
C2A C 0.6113(5) -0.1707(3) -0.20104(18) 0.0497(11) Uani 1 1 d . . . . .
H2A H 0.627351 -0.234542 -0.198797 0.060 Uiso 1 1 calc R U . . .
C3A C 0.5281(5) -0.1612(4) -0.24836(19) 0.0578(12) Uani 1 1 d . . . . .
H3A H 0.489264 -0.217868 -0.277782 0.069 Uiso 1 1 calc R U . . .
C4A C 0.5028(5) -0.0684(4) -0.2518(2) 0.0671(14) Uani 1 1 d . . . . .
H4A H 0.444328 -0.061958 -0.283325 0.080 Uiso 1 1 calc R U . . .
C5A C 0.5632(5) 0.0169(4) -0.2090(2) 0.0630(13) Uani 1 1 d . . . . .
H5A H 0.544855 0.080025 -0.211703 0.076 Uiso 1 1 calc R U . . .
C6A C 0.6507(5) 0.0075(3) -0.16231(18) 0.0476(11) Uani 1 1 d . . . . .
C7A C 0.6941(5) 0.1898(3) -0.1198(2) 0.0619(13) Uani 1 1 d . . . . .
H7A1 H 0.773242 0.239040 -0.096509 0.074 Uiso 1 1 calc R U . . .
H7A2 H 0.693912 0.198777 -0.159651 0.074 Uiso 1 1 calc R U . . .
C8A C 0.5541(6) 0.2065(3) -0.0957(2) 0.0608(13) Uani 1 1 d . . . . .
C9A C 0.4478(7) 0.2238(4) -0.0714(3) 0.0938(19) Uani 1 1 d . . . . .
H9A H 0.362758 0.237672 -0.051919 0.113 Uiso 1 1 calc R U . . .
C10A C 0.7485(4) -0.1116(3) -0.10531(17) 0.0418(10) Uani 1 1 d . . . . .
C11A C 0.8184(4) 0.0091(3) 0.04387(17) 0.0366(9) Uani 1 1 d . . . . .
C12A C 0.7813(4) 0.1121(3) 0.04770(16) 0.0390(10) Uani 1 1 d . . . . .
C13A C 0.8764(5) 0.1841(3) 0.02863(17) 0.0459(11) Uani 1 1 d . . . . .
H13A H 0.964713 0.168497 0.012553 0.055 Uiso 1 1 calc R U . . .
C14A C 0.8413(5) 0.2784(3) 0.03326(19) 0.0564(12) Uani 1 1 d . . . . .
H14A H 0.906882 0.326506 0.020659 0.068 Uiso 1 1 calc R U . . .
C15A C 0.7120(5) 0.3028(3) 0.0560(2) 0.0610(13) Uani 1 1 d . . . . .
H15A H 0.688479 0.366688 0.058493 0.073 Uiso 1 1 calc R U . . .
C16A C 0.6165(5) 0.2320(4) 0.0753(2) 0.0704(15) Uani 1 1 d . . . . .
H16A H 0.528293 0.248256 0.091274 0.084 Uiso 1 1 calc R U . . .
C17A C 0.6502(5) 0.1376(3) 0.0712(2) 0.0597(13) Uani 1 1 d . . . . .
H17A H 0.584689 0.090129 0.084363 0.072 Uiso 1 1 calc R U . . .
C18A C 0.8530(4) -0.0163(3) 0.09893(17) 0.0380(9) Uani 1 1 d . . . . .
C19A C 0.8467(4) 0.0329(3) 0.15570(17) 0.0453(11) Uani 1 1 d . . . . .
H19A H 0.828111 0.098501 0.169198 0.054 Uiso 1 1 calc R U . . .
C20A C 0.8736(4) -0.0337(3) 0.19093(16) 0.0393(10) Uani 1 1 d . . . . .
C21A C 0.8980(4) -0.1204(3) 0.15322(17) 0.0403(10) Uani 1 1 d . . . . .
C22A C 0.8533(5) -0.0146(3) 0.25577(18) 0.0441(10) Uani 1 1 d . . . . .
C23A C 0.9337(5) 0.0798(3) 0.29477(16) 0.0414(10) Uani 1 1 d . . . . .
C24A C 1.0607(5) 0.1326(3) 0.27888(18) 0.0509(11) Uani 1 1 d . . . . .
H24A H 1.096392 0.110326 0.241960 0.061 Uiso 1 1 calc R U . . .
C25A C 1.1358(5) 0.2187(3) 0.3176(2) 0.0583(12) Uani 1 1 d . . . . .
H25A H 1.221895 0.253596 0.306669 0.070 Uiso 1 1 calc R U . . .
C26A C 1.0834(5) 0.2525(3) 0.3720(2) 0.0594(13) Uani 1 1 d . . . . .
H26A H 1.133650 0.310108 0.397976 0.071 Uiso 1 1 calc R U . . .
C27A C 0.9543(6) 0.2000(3) 0.38790(19) 0.0635(13) Uani 1 1 d . . . . .
H27A H 0.917221 0.223415 0.424409 0.076 Uiso 1 1 calc R U . . .
C28A C 0.8819(5) 0.1145(3) 0.35035(18) 0.0521(11) Uani 1 1 d . . . . .
H28A H 0.797242 0.078985 0.361833 0.063 Uiso 1 1 calc R U . . .
C29A C 0.9367(5) -0.2161(3) 0.15964(18) 0.0478(11) Uani 1 1 d . . . . .
C30A C 0.9941(6) -0.2266(4) 0.2128(2) 0.0736(15) Uani 1 1 d . . . . .
H30A H 1.007808 -0.171804 0.245236 0.088 Uiso 1 1 calc R U . . .
C31A C 1.0311(7) -0.3167(5) 0.2181(3) 0.098(2) Uani 1 1 d . . . . .
H31A H 1.072820 -0.322032 0.253654 0.118 Uiso 1 1 calc R U . . .
C32A C 1.0066(7) -0.3988(4) 0.1712(3) 0.102(2) Uani 1 1 d . . . . .
H32A H 1.027760 -0.460692 0.175175 0.122 Uiso 1 1 calc R U . . .
C33A C 0.9507(6) -0.3896(4) 0.1183(3) 0.0836(17) Uani 1 1 d . . . . .
H33A H 0.936279 -0.445211 0.086297 0.100 Uiso 1 1 calc R U . . .
C34A C 0.9160(5) -0.2999(3) 0.1120(2) 0.0559(12) Uani 1 1 d . . . . .
H34A H 0.878406 -0.294776 0.075805 0.067 Uiso 1 1 calc R U . . .
N1A N 0.7734(4) -0.0369(3) -0.05494(14) 0.0419(9) Uani 1 1 d . . . . .
N2A N 0.8166(3) -0.0609(2) -0.00379(14) 0.0413(8) Uani 1 1 d . . . . .
O1A O 0.7216(3) 0.0890(2) -0.12023(12) 0.0590(8) Uani 1 1 d . . . . .
O2A O 0.7775(4) -0.1958(2) -0.10797(12) 0.0610(9) Uani 1 1 d . . . . .
O3A O 0.8884(3) -0.10991(18) 0.09664(11) 0.0411(7) Uani 1 1 d . . . . .
O4A O 0.7688(4) -0.0752(2) 0.27501(13) 0.0657(9) Uani 1 1 d . . . . .
C1B C 0.4955(4) 0.4513(3) 0.69822(17) 0.0429(10) Uani 1 1 d . . . . .
C2B C 0.4700(5) 0.5126(3) 0.75222(19) 0.0596(12) Uani 1 1 d . . . . .
H2B H 0.481107 0.582021 0.756697 0.071 Uiso 1 1 calc R U . . .
C3B C 0.4286(6) 0.4724(4) 0.7990(2) 0.0789(16) Uani 1 1 d . . . . .
H3B H 0.411543 0.514636 0.834645 0.095 Uiso 1 1 calc R U . . .
C4B C 0.4125(6) 0.3713(5) 0.7934(2) 0.0875(17) Uani 1 1 d . . . . .
H4B H 0.384073 0.344687 0.825167 0.105 Uiso 1 1 calc R U . . .
C5B C 0.4376(6) 0.3084(4) 0.7413(2) 0.0722(15) Uani 1 1 d . . . . .
H5B H 0.428233 0.239315 0.737948 0.087 Uiso 1 1 calc R U . . .
C6B C 0.4773(5) 0.3480(3) 0.69341(18) 0.0514(11) Uani 1 1 d . . . . .
C7B C 0.4723(5) 0.1810(3) 0.6301(2) 0.0598(13) Uani 1 1 d . . . . .
H7B1 H 0.451693 0.151293 0.588300 0.072 Uiso 1 1 calc R U . . .
H7B2 H 0.384079 0.162409 0.650022 0.072 Uiso 1 1 calc R U . . .
C8B C 0.5933(7) 0.1395(4) 0.6507(2) 0.0708(15) Uani 1 1 d . . . . .
C9B C 0.6852(8) 0.0998(5) 0.6647(3) 0.114(2) Uani 1 1 d . . . . .
H9B H 0.759536 0.067774 0.676070 0.136 Uiso 1 1 calc R U . . .
C10B C 0.5425(4) 0.5068(3) 0.65180(17) 0.0420(10) Uani 1 1 d . . . . .
C11B C 0.6725(5) 0.4412(3) 0.50988(17) 0.0434(10) Uani 1 1 d . . . . .
C12B C 0.6412(5) 0.3291(3) 0.49133(16) 0.0409(10) Uani 1 1 d . . . . .
C13B C 0.7080(5) 0.2702(3) 0.52106(18) 0.0544(12) Uani 1 1 d . . . . .
H13B H 0.773081 0.300945 0.553570 0.065 Uiso 1 1 calc R U . . .
C14B C 0.6791(6) 0.1671(3) 0.5031(2) 0.0626(13) Uani 1 1 d . . . . .
H14B H 0.725359 0.128465 0.523246 0.075 Uiso 1 1 calc R U . . .
C15B C 0.5822(6) 0.1207(3) 0.4555(2) 0.0651(14) Uani 1 1 d . . . . .
H15B H 0.561466 0.050682 0.443730 0.078 Uiso 1 1 calc R U . . .
C16B C 0.5159(5) 0.1783(3) 0.4252(2) 0.0607(13) Uani 1 1 d . . . . .
H16B H 0.451115 0.147093 0.392669 0.073 Uiso 1 1 calc R U . . .
C17B C 0.5452(5) 0.2822(3) 0.44299(18) 0.0513(11) Uani 1 1 d . . . . .
H17B H 0.500082 0.320737 0.422368 0.062 Uiso 1 1 calc R U . . .
C18B C 0.7468(5) 0.4922(3) 0.46787(17) 0.0424(10) Uani 1 1 d . . . . .
C19B C 0.8222(5) 0.4583(3) 0.42023(17) 0.0473(11) Uani 1 1 d . . . . .
H19B H 0.831838 0.391518 0.404215 0.057 Uiso 1 1 calc R U . . .
C20B C 0.8845(4) 0.5431(3) 0.39877(16) 0.0417(10) Uani 1 1 d . . . . .
C21B C 0.8383(4) 0.6251(3) 0.43467(16) 0.0434(10) Uani 1 1 d . . . . .
C22B C 0.9923(5) 0.5423(3) 0.35217(17) 0.0439(10) Uani 1 1 d . . . . .
C23B C 0.9777(4) 0.4569(3) 0.29967(16) 0.0383(10) Uani 1 1 d . . . . .
C24B C 0.8457(5) 0.3936(3) 0.27981(18) 0.0528(11) Uani 1 1 d . . . . .
H24B H 0.762092 0.399864 0.301625 0.063 Uiso 1 1 calc R U . . .
C25B C 0.8371(6) 0.3206(3) 0.2274(2) 0.0665(14) Uani 1 1 d . . . . .
H25B H 0.747406 0.278683 0.213718 0.080 Uiso 1 1 calc R U . . .
C26B C 0.9602(6) 0.3104(3) 0.1957(2) 0.0666(14) Uani 1 1 d . . . . .
H26B H 0.953714 0.261638 0.160441 0.080 Uiso 1 1 calc R U . . .
C27B C 1.0927(6) 0.3710(3) 0.21542(19) 0.0565(12) Uani 1 1 d . . . . .
H27B H 1.176654 0.362540 0.194086 0.068 Uiso 1 1 calc R U . . .
C28B C 1.1016(5) 0.4442(3) 0.26672(18) 0.0491(11) Uani 1 1 d . . . . .
H28B H 1.191719 0.486106 0.279712 0.059 Uiso 1 1 calc R U . . .
C29B C 0.8512(4) 0.7325(3) 0.43791(17) 0.0439(10) Uani 1 1 d . . . . .
C30B C 0.9084(5) 0.7759(3) 0.3935(2) 0.0674(14) Uani 1 1 d . . . . .
H30B H 0.939843 0.735469 0.359908 0.081 Uiso 1 1 calc R U . . .
C31B C 0.9190(5) 0.8779(4) 0.3987(2) 0.0672(14) Uani 1 1 d . . . . .
H31B H 0.958563 0.905640 0.368728 0.081 Uiso 1 1 calc R U . . .
C32B C 0.8725(5) 0.9392(3) 0.4471(2) 0.0633(13) Uani 1 1 d . . . . .
H32B H 0.881174 1.008171 0.450300 0.076 Uiso 1 1 calc R U . . .
C33B C 0.8126(5) 0.8979(3) 0.4911(2) 0.0598(13) Uani 1 1 d . . . . .
H33B H 0.779677 0.938915 0.524070 0.072 Uiso 1 1 calc R U . . .
C34B C 0.8014(5) 0.7956(3) 0.48633(18) 0.0525(12) Uani 1 1 d . . . . .
H34B H 0.759585 0.768405 0.516137 0.063 Uiso 1 1 calc R U . . .
N1B N 0.5777(4) 0.4515(3) 0.59932(15) 0.0475(10) Uani 1 1 d . . . . .
N2B N 0.6433(4) 0.4985(2) 0.55867(14) 0.0460(9) Uani 1 1 d . . . . .
O1B O 0.5014(4) 0.2881(2) 0.63949(13) 0.0667(9) Uani 1 1 d . . . . .
O2B O 0.5521(4) 0.5981(2) 0.66159(12) 0.0610(9) Uani 1 1 d . . . . .
O3B O 0.7545(3) 0.59401(18) 0.47721(11) 0.0465(7) Uani 1 1 d . . . . .
O4B O 1.0955(3) 0.6123(2) 0.35699(13) 0.0651(9) Uani 1 1 d . . . . .
C35 C 0.7145(10) 0.5923(5) 0.9353(3) 0.138(3) Uani 1 1 d . . . . .
H35 H 0.683488 0.587643 0.896482 0.166 Uiso 1 1 calc R U . . .
C36 C 0.7044(9) 0.5097(5) 0.9595(4) 0.161(3) Uani 1 1 d . . . . .
H36A H 0.798484 0.509134 0.978499 0.241 Uiso 1 1 calc R U . . .
H36B H 0.677814 0.449094 0.929039 0.241 Uiso 1 1 calc R U . . .
H36C H 0.629732 0.513672 0.987938 0.241 Uiso 1 1 calc R U . . .
O1 O 0.7746(5) 0.6817(3) 0.97347(18) 0.0856(13) Uani 1 1 d . . . . .
H2N H 0.565(4) 0.388(3) 0.5950(15) 0.039(12) Uiso 1 1 d . . . . .
H1N H 0.756(4) 0.026(3) -0.0553(17) 0.055(13) Uiso 1 1 d . . . . .
H1O H 0.784(6) 0.719(4) 0.953(2) 0.08(2) 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'
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
C2A C1A C6A 117.2(4) . . ?
C2A C1A C10A 115.7(4) . . ?
C6A C1A C10A 127.1(4) . . ?
C3A C2A C1A 122.3(4) . . ?
C3A C2A H2A 118.9 . . ?
C1A C2A H2A 118.9 . . ?
C4A C3A C2A 119.4(4) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C3A C4A C5A 120.8(4) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 119.7(4) . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A H5A 120.2 . . ?
O1A C6A C5A 122.9(4) . . ?
O1A C6A C1A 116.6(4) . . ?
C5A C6A C1A 120.5(4) . . ?
C8A C7A O1A 111.0(4) . . ?
C8A C7A H7A1 109.4 . . ?
O1A C7A H7A1 109.4 . . ?
C8A C7A H7A2 109.4 . . ?
O1A C7A H7A2 109.4 . . ?
H7A1 C7A H7A2 108.0 . . ?
C9A C8A C7A 173.9(6) . . ?
C8A C9A H9A 180.0 . . ?
O2A C10A N1A 122.2(4) . . ?
O2A C10A C1A 121.1(4) . . ?
N1A C10A C1A 116.5(4) . . ?
N2A C11A C18A 116.9(3) . . ?
N2A C11A C12A 125.9(3) . . ?
C18A C11A C12A 117.1(3) . . ?
C13A C12A C17A 118.4(4) . . ?
C13A C12A C11A 121.2(4) . . ?
C17A C12A C11A 120.3(4) . . ?
C14A C13A C12A 120.4(4) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C15A C14A C13A 120.9(4) . . ?
C15A C14A H14A 119.5 . . ?
C13A C14A H14A 119.5 . . ?
C14A C15A C16A 119.3(4) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
C17A C16A C15A 120.4(4) . . ?
C17A C16A H16A 119.8 . . ?
C15A C16A H16A 119.8 . . ?
C16A C17A C12A 120.5(4) . . ?
C16A C17A H17A 119.7 . . ?
C12A C17A H17A 119.7 . . ?
C19A C18A O3A 109.3(3) . . ?
C19A C18A C11A 132.2(4) . . ?
O3A C18A C11A 118.3(3) . . ?
C18A C19A C20A 107.4(3) . . ?
C18A C19A H19A 126.3 . . ?
C20A C19A H19A 126.3 . . ?
C21A C20A C19A 106.5(3) . . ?
C21A C20A C22A 128.4(3) . . ?
C19A C20A C22A 124.4(3) . . ?
C20A C21A O3A 109.3(3) . . ?
C20A C21A C29A 135.3(4) . . ?
O3A C21A C29A 115.3(3) . . ?
O4A C22A C23A 121.7(4) . . ?
O4A C22A C20A 119.8(4) . . ?
C23A C22A C20A 118.5(3) . . ?
C24A C23A C28A 118.9(4) . . ?
C24A C23A C22A 122.3(4) . . ?
C28A C23A C22A 118.8(4) . . ?
C23A C24A C25A 120.5(4) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C26A C25A C24A 120.1(4) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C27A 119.5(4) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A H26A 120.2 . . ?
C28A C27A C26A 120.4(4) . . ?
C28A C27A H27A 119.8 . . ?
C26A C27A H27A 119.8 . . ?
C27A C28A C23A 120.6(4) . . ?
C27A C28A H28A 119.7 . . ?
C23A C28A H28A 119.7 . . ?
C30A C29A C34A 118.1(4) . . ?
C30A C29A C21A 121.5(4) . . ?
C34A C29A C21A 120.3(4) . . ?
C31A C30A C29A 121.0(5) . . ?
C31A C30A H30A 119.5 . . ?
C29A C30A H30A 119.5 . . ?
C32A C31A C30A 119.9(5) . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C33A C32A C31A 119.8(5) . . ?
C33A C32A H32A 120.1 . . ?
C31A C32A H32A 120.1 . . ?
C34A C33A C32A 120.9(5) . . ?
C34A C33A H33A 119.6 . . ?
C32A C33A H33A 119.6 . . ?
C33A C34A C29A 120.2(5) . . ?
C33A C34A H34A 119.9 . . ?
C29A C34A H34A 119.9 . . ?
C10A N1A N2A 118.4(3) . . ?
C10A N1A H1N 120(2) . . ?
N2A N1A H1N 122(2) . . ?
C11A N2A N1A 115.6(3) . . ?
C6A O1A C7A 120.3(3) . . ?
C21A O3A C18A 107.4(3) . . ?
C6B C1B C2B 117.5(4) . . ?
C6B C1B C10B 127.7(4) . . ?
C2B C1B C10B 114.8(4) . . ?
C3B C2B C1B 121.2(4) . . ?
C3B C2B H2B 119.4 . . ?
C1B C2B H2B 119.4 . . ?
C4B C3B C2B 120.2(5) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C3B C4B C5B 120.6(5) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C4B C5B C6B 119.7(5) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B H5B 120.1 . . ?
O1B C6B C1B 116.9(4) . . ?
O1B C6B C5B 122.3(4) . . ?
C1B C6B C5B 120.8(4) . . ?
O1B C7B C8B 113.6(4) . . ?
O1B C7B H7B1 108.8 . . ?
C8B C7B H7B1 108.8 . . ?
O1B C7B H7B2 108.8 . . ?
C8B C7B H7B2 108.8 . . ?
H7B1 C7B H7B2 107.7 . . ?
C9B C8B C7B 175.2(7) . . ?
C8B C9B H9B 180.0 . . ?
O2B C10B N1B 121.5(4) . . ?
O2B C10B C1B 121.1(4) . . ?
N1B C10B C1B 117.4(3) . . ?
N2B C11B C18B 116.1(3) . . ?
N2B C11B C12B 127.9(3) . . ?
C18B C11B C12B 116.0(3) . . ?
C17B C12B C13B 118.9(4) . . ?
C17B C12B C11B 119.7(4) . . ?
C13B C12B C11B 121.4(4) . . ?
C14B C13B C12B 120.7(4) . . ?
C14B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
C13B C14B C15B 120.3(4) . . ?
C13B C14B H14B 119.9 . . ?
C15B C14B H14B 119.9 . . ?
C14B C15B C16B 119.6(4) . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B H15B 120.2 . . ?
C15B C16B C17B 120.3(4) . . ?
C15B C16B H16B 119.8 . . ?
C17B C16B H16B 119.8 . . ?
C16B C17B C12B 120.2(4) . . ?
C16B C17B H17B 119.9 . . ?
C12B C17B H17B 119.9 . . ?
C19B C18B O3B 109.2(3) . . ?
C19B C18B C11B 131.8(4) . . ?
O3B C18B C11B 118.8(3) . . ?
C18B C19B C20B 107.9(3) . . ?
C18B C19B H19B 126.0 . . ?
C20B C19B H19B 126.0 . . ?
C21B C20B C19B 105.8(3) . . ?
C21B C20B C22B 127.8(4) . . ?
C19B C20B C22B 125.9(3) . . ?
C20B C21B O3B 109.1(3) . . ?
C20B C21B C29B 136.9(4) . . ?
O3B C21B C29B 114.0(3) . . ?
O4B C22B C23B 119.2(4) . . ?
O4B C22B C20B 120.2(4) . . ?
C23B C22B C20B 120.6(4) . . ?
C24B C23B C28B 118.5(4) . . ?
C24B C23B C22B 123.3(4) . . ?
C28B C23B C22B 118.0(4) . . ?
C23B C24B C25B 120.2(4) . . ?
C23B C24B H24B 119.9 . . ?
C25B C24B H24B 119.9 . . ?
C26B C25B C24B 120.0(5) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C27B C26B C25B 120.6(4) . . ?
C27B C26B H26B 119.7 . . ?
C25B C26B H26B 119.7 . . ?
C26B C27B C28B 119.7(4) . . ?
C26B C27B H27B 120.1 . . ?
C28B C27B H27B 120.1 . . ?
C27B C28B C23B 120.9(4) . . ?
C27B C28B H28B 119.5 . . ?
C23B C28B H28B 119.5 . . ?
C34B C29B C30B 117.4(4) . . ?
C34B C29B C21B 119.7(4) . . ?
C30B C29B C21B 122.9(4) . . ?
C31B C30B C29B 120.7(4) . . ?
C31B C30B H30B 119.6 . . ?
C29B C30B H30B 119.6 . . ?
C32B C31B C30B 121.2(4) . . ?
C32B C31B H31B 119.4 . . ?
C30B C31B H31B 119.4 . . ?
C31B C32B C33B 119.3(4) . . ?
C31B C32B H32B 120.4 . . ?
C33B C32B H32B 120.4 . . ?
C32B C33B C34B 120.1(4) . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B C29B 121.3(4) . . ?
C33B C34B H34B 119.3 . . ?
C29B C34B H34B 119.3 . . ?
C10B N1B N2B 120.3(3) . . ?
C10B N1B H2N 117(2) . . ?
N2B N1B H2N 123(2) . . ?
C11B N2B N1B 116.7(3) . . ?
C6B O1B C7B 119.7(3) . . ?
C18B O3B C21B 107.9(3) . . ?
O1 C35 C36 114.0(6) . . ?
O1 C35 H35 123.0 . . ?
C36 C35 H35 123.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 O1 H1O 102(4) . . ?
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
C1A C2A 1.392(5) . ?
C1A C6A 1.403(5) . ?
C1A C10A 1.493(5) . ?
C2A C3A 1.373(6) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.359(6) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.386(6) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.382(6) . ?
C5A H5A 0.9300 . ?
C6A O1A 1.375(5) . ?
C7A C8A 1.435(6) . ?
C7A O1A 1.451(5) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.162(6) . ?
C9A H9A 0.9300 . ?
C10A O2A 1.221(4) . ?
C10A N1A 1.362(5) . ?
C11A N2A 1.292(4) . ?
C11A C18A 1.453(5) . ?
C11A C12A 1.497(5) . ?
C12A C13A 1.380(5) . ?
C12A C17A 1.386(5) . ?
C13A C14A 1.370(5) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.361(6) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.373(6) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.368(6) . ?
C16A H16A 0.9300 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.350(5) . ?
C18A O3A 1.371(4) . ?
C19A C20A 1.417(5) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.363(5) . ?
C20A C22A 1.499(5) . ?
C21A O3A 1.368(4) . ?
C21A C29A 1.460(5) . ?
C22A O4A 1.222(4) . ?
C22A C23A 1.483(5) . ?
C23A C24A 1.379(5) . ?
C23A C28A 1.396(5) . ?
C24A C25A 1.389(5) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.371(6) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.392(6) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.362(6) . ?
C27A H27A 0.9300 . ?
C28A H28A 0.9300 . ?
C29A C30A 1.387(6) . ?
C29A C34A 1.393(5) . ?
C30A C31A 1.372(6) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.369(8) . ?
C31A H31A 0.9300 . ?
C32A C33A 1.369(7) . ?
C32A H32A 0.9300 . ?
C33A C34A 1.366(6) . ?
C33A H33A 0.9300 . ?
C34A H34A 0.9300 . ?
N1A N2A 1.380(4) . ?
N1A H1N 0.91(4) . ?
C1B C6B 1.390(5) . ?
C1B C2B 1.393(5) . ?
C1B C10B 1.506(5) . ?
C2B C3B 1.375(6) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.358(7) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.368(6) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.391(6) . ?
C5B H5B 0.9300 . ?
C6B O1B 1.380(5) . ?
C7B O1B 1.427(4) . ?
C7B C8B 1.443(7) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.150(7) . ?
C9B H9B 0.9300 . ?
C10B O2B 1.218(4) . ?
C10B N1B 1.359(5) . ?
C11B N2B 1.287(4) . ?
C11B C18B 1.460(5) . ?
C11B C12B 1.488(5) . ?
C12B C17B 1.382(5) . ?
C12B C13B 1.385(5) . ?
C13B C14B 1.370(5) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.373(6) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.377(6) . ?
C15B H15B 0.9300 . ?
C16B C17B 1.381(5) . ?
C16B H16B 0.9300 . ?
C17B H17B 0.9300 . ?
C18B C19B 1.349(5) . ?
C18B O3B 1.364(4) . ?
C19B C20B 1.427(5) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.372(5) . ?
C20B C22B 1.483(5) . ?
C21B O3B 1.377(4) . ?
C21B C29B 1.456(5) . ?
C22B O4B 1.226(4) . ?
C22B C23B 1.479(5) . ?
C23B C24B 1.377(5) . ?
C23B C28B 1.392(5) . ?
C24B C25B 1.387(5) . ?
C24B H24B 0.9300 . ?
C25B C26B 1.365(6) . ?
C25B H25B 0.9300 . ?
C26B C27B 1.364(6) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.369(5) . ?
C27B H27B 0.9300 . ?
C28B H28B 0.9300 . ?
C29B C34B 1.390(5) . ?
C29B C30B 1.390(5) . ?
C30B C31B 1.376(6) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.363(6) . ?
C31B H31B 0.9300 . ?
C32B C33B 1.374(6) . ?
C32B H32B 0.9300 . ?
C33B C34B 1.380(5) . ?
C33B H33B 0.9300 . ?
C34B H34B 0.9300 . ?
N1B N2B 1.372(4) . ?
N1B H2N 0.85(3) . ?
C35 O1 1.372(7) . ?
C35 C36 1.382(8) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O1 H1O 0.78(5) . ?
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
_geom_hbond_publ_flag
N1A H1N O1A 0.91(4) 1.96(4) 2.658(4) 132(3) . yes
N1B H2N O1B 0.85(3) 1.94(4) 2.650(4) 139(3) . yes
O1 H1O O2A 0.78(5) 2.06(5) 2.830(5) 171(5) 1_566 yes
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
C6A C1A C2A C3A -2.3(6) . . . . ?
C10A C1A C2A C3A 174.7(4) . . . . ?
C1A C2A C3A C4A -0.6(6) . . . . ?
C2A C3A C4A C5A 1.6(7) . . . . ?
C3A C4A C5A C6A 0.3(7) . . . . ?
C4A C5A C6A O1A 175.9(4) . . . . ?
C4A C5A C6A C1A -3.3(7) . . . . ?
C2A C1A C6A O1A -175.0(3) . . . . ?
C10A C1A C6A O1A 8.3(6) . . . . ?
C2A C1A C6A C5A 4.3(6) . . . . ?
C10A C1A C6A C5A -172.4(4) . . . . ?
C2A C1A C10A O2A 12.6(5) . . . . ?
C6A C1A C10A O2A -170.8(4) . . . . ?
C2A C1A C10A N1A -162.8(3) . . . . ?
C6A C1A C10A N1A 13.9(6) . . . . ?
N2A C11A C12A C13A -72.4(5) . . . . ?
C18A C11A C12A C13A 110.6(4) . . . . ?
N2A C11A C12A C17A 108.2(5) . . . . ?
C18A C11A C12A C17A -68.7(5) . . . . ?
C17A C12A C13A C14A 0.2(6) . . . . ?
C11A C12A C13A C14A -179.1(4) . . . . ?
C12A C13A C14A C15A -0.7(7) . . . . ?
C13A C14A C15A C16A 0.9(7) . . . . ?
C14A C15A C16A C17A -0.6(8) . . . . ?
C15A C16A C17A C12A 0.1(8) . . . . ?
C13A C12A C17A C16A 0.0(7) . . . . ?
C11A C12A C17A C16A 179.4(4) . . . . ?
N2A C11A C18A C19A -170.7(4) . . . . ?
C12A C11A C18A C19A 6.5(6) . . . . ?
N2A C11A C18A O3A 3.2(5) . . . . ?
C12A C11A C18A O3A -179.6(3) . . . . ?
O3A C18A C19A C20A -2.3(4) . . . . ?
C11A C18A C19A C20A 172.0(4) . . . . ?
C18A C19A C20A C21A 1.1(4) . . . . ?
C18A C19A C20A C22A -170.1(4) . . . . ?
C19A C20A C21A O3A 0.4(4) . . . . ?
C22A C20A C21A O3A 171.2(4) . . . . ?
C19A C20A C21A C29A 177.3(4) . . . . ?
C22A C20A C21A C29A -12.0(8) . . . . ?
C21A C20A C22A O4A -46.9(6) . . . . ?
C19A C20A C22A O4A 122.3(4) . . . . ?
C21A C20A C22A C23A 134.9(4) . . . . ?
C19A C20A C22A C23A -55.8(5) . . . . ?
O4A C22A C23A C24A 159.1(4) . . . . ?
C20A C22A C23A C24A -22.8(6) . . . . ?
O4A C22A C23A C28A -18.6(6) . . . . ?
C20A C22A C23A C28A 159.5(4) . . . . ?
C28A C23A C24A C25A 0.1(6) . . . . ?
C22A C23A C24A C25A -177.6(4) . . . . ?
C23A C24A C25A C26A -0.5(7) . . . . ?
C24A C25A C26A C27A -0.2(7) . . . . ?
C25A C26A C27A C28A 1.3(7) . . . . ?
C26A C27A C28A C23A -1.7(7) . . . . ?
C24A C23A C28A C27A 1.0(6) . . . . ?
C22A C23A C28A C27A 178.8(4) . . . . ?
C20A C21A C29A C30A -16.7(7) . . . . ?
O3A C21A C29A C30A 160.0(4) . . . . ?
C20A C21A C29A C34A 163.1(4) . . . . ?
O3A C21A C29A C34A -20.2(5) . . . . ?
C34A C29A C30A C31A 0.7(7) . . . . ?
C21A C29A C30A C31A -179.5(5) . . . . ?
C29A C30A C31A C32A -2.3(9) . . . . ?
C30A C31A C32A C33A 2.6(10) . . . . ?
C31A C32A C33A C34A -1.4(10) . . . . ?
C32A C33A C34A C29A -0.2(8) . . . . ?
C30A C29A C34A C33A 0.5(7) . . . . ?
C21A C29A C34A C33A -179.3(4) . . . . ?
O2A C10A N1A N2A -7.5(6) . . . . ?
C1A C10A N1A N2A 167.8(3) . . . . ?
C18A C11A N2A N1A 175.6(3) . . . . ?
C12A C11A N2A N1A -1.3(5) . . . . ?
C10A N1A N2A C11A -170.7(3) . . . . ?
C5A C6A O1A C7A 6.6(6) . . . . ?
C1A C6A O1A C7A -174.1(3) . . . . ?
C8A C7A O1A C6A 77.2(5) . . . . ?
C20A C21A O3A C18A -1.8(4) . . . . ?
C29A C21A O3A C18A -179.4(3) . . . . ?
C19A C18A O3A C21A 2.6(4) . . . . ?
C11A C18A O3A C21A -172.7(3) . . . . ?
C6B C1B C2B C3B 0.1(7) . . . . ?
C10B C1B C2B C3B -179.0(4) . . . . ?
C1B C2B C3B C4B 0.3(8) . . . . ?
C2B C3B C4B C5B 0.2(9) . . . . ?
C3B C4B C5B C6B -1.2(9) . . . . ?
C2B C1B C6B O1B 179.3(4) . . . . ?
C10B C1B C6B O1B -1.7(6) . . . . ?
C2B C1B C6B C5B -1.1(6) . . . . ?
C10B C1B C6B C5B 177.9(4) . . . . ?
C4B C5B C6B O1B -178.8(5) . . . . ?
C4B C5B C6B C1B 1.7(8) . . . . ?
C6B C1B C10B O2B 178.9(4) . . . . ?
C2B C1B C10B O2B -2.1(6) . . . . ?
C6B C1B C10B N1B -2.9(6) . . . . ?
C2B C1B C10B N1B 176.1(4) . . . . ?
N2B C11B C12B C17B 117.0(5) . . . . ?
C18B C11B C12B C17B -63.7(5) . . . . ?
N2B C11B C12B C13B -63.8(6) . . . . ?
C18B C11B C12B C13B 115.4(4) . . . . ?
C17B C12B C13B C14B -0.2(6) . . . . ?
C11B C12B C13B C14B -179.4(4) . . . . ?
C12B C13B C14B C15B -0.6(7) . . . . ?
C13B C14B C15B C16B 1.1(7) . . . . ?
C14B C15B C16B C17B -0.8(7) . . . . ?
C15B C16B C17B C12B 0.0(6) . . . . ?
C13B C12B C17B C16B 0.5(6) . . . . ?
C11B C12B C17B C16B 179.7(4) . . . . ?
N2B C11B C18B C19B 162.9(4) . . . . ?
C12B C11B C18B C19B -16.4(7) . . . . ?
N2B C11B C18B O3B -12.4(6) . . . . ?
C12B C11B C18B O3B 168.3(3) . . . . ?
O3B C18B C19B C20B 1.5(5) . . . . ?
C11B C18B C19B C20B -174.1(4) . . . . ?
C18B C19B C20B C21B -1.7(5) . . . . ?
C18B C19B C20B C22B 171.2(4) . . . . ?
C19B C20B C21B O3B 1.3(4) . . . . ?
C22B C20B C21B O3B -171.5(4) . . . . ?
C19B C20B C21B C29B -176.3(5) . . . . ?
C22B C20B C21B C29B 10.9(8) . . . . ?
C21B C20B C22B O4B 31.5(6) . . . . ?
C19B C20B C22B O4B -139.9(4) . . . . ?
C21B C20B C22B C23B -149.1(4) . . . . ?
C19B C20B C22B C23B 39.5(6) . . . . ?
O4B C22B C23B C24B -157.4(4) . . . . ?
C20B C22B C23B C24B 23.2(6) . . . . ?
O4B C22B C23B C28B 18.3(6) . . . . ?
C20B C22B C23B C28B -161.1(4) . . . . ?
C28B C23B C24B C25B -1.4(6) . . . . ?
C22B C23B C24B C25B 174.3(4) . . . . ?
C23B C24B C25B C26B 1.0(7) . . . . ?
C24B C25B C26B C27B 0.5(7) . . . . ?
C25B C26B C27B C28B -1.4(7) . . . . ?
C26B C27B C28B C23B 1.0(6) . . . . ?
C24B C23B C28B C27B 0.4(6) . . . . ?
C22B C23B C28B C27B -175.5(4) . . . . ?
C20B C21B C29B C34B -172.7(5) . . . . ?
O3B C21B C29B C34B 9.8(5) . . . . ?
C20B C21B C29B C30B 9.0(8) . . . . ?
O3B C21B C29B C30B -168.5(4) . . . . ?
C34B C29B C30B C31B 2.0(7) . . . . ?
C21B C29B C30B C31B -179.7(4) . . . . ?
C29B C30B C31B C32B -0.7(8) . . . . ?
C30B C31B C32B C33B -0.7(8) . . . . ?
C31B C32B C33B C34B 0.6(7) . . . . ?
C32B C33B C34B C29B 0.8(7) . . . . ?
C30B C29B C34B C33B -2.1(6) . . . . ?
C21B C29B C34B C33B 179.6(4) . . . . ?
O2B C10B N1B N2B 8.4(6) . . . . ?
C1B C10B N1B N2B -169.8(3) . . . . ?
C18B C11B N2B N1B -178.0(3) . . . . ?
C12B C11B N2B N1B 1.3(6) . . . . ?
C10B N1B N2B C11B -179.6(4) . . . . ?
C1B C6B O1B C7B -174.7(4) . . . . ?
C5B C6B O1B C7B 5.7(7) . . . . ?
C8B C7B O1B C6B -83.6(5) . . . . ?
C19B C18B O3B C21B -0.7(4) . . . . ?
C11B C18B O3B C21B 175.6(3) . . . . ?
C20B C21B O3B C18B -0.4(4) . . . . ?
C29B C21B O3B C18B 177.8(3) . . . . ?
