#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:01:50 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571741.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_1571741
loop_
_publ_author_name
'Zhu, Mengjie'
'Wang, Puzhao'
'Wu, Zhengqiu'
'Zhong, Yangfa'
'Su, Laiman'
'Xin, Yuquan'
'Spokoyny, Alexander M.'
'Zou, Chao'
'Mu, Xin'
_publ_section_title
;
 A Pd-catalyzed route to carborane-fused boron heterocycles.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              10392
_journal_page_last               10401
_journal_paper_doi               10.1039/d4sc02214a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C31 H46 B12 Cl2 N2 O4'
_chemical_formula_weight         711.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2799(2)
_cell_length_b                   29.3893(6)
_cell_length_c                   13.7124(3)
_cell_measurement_reflns_used    9321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      140.429
_cell_measurement_theta_min      6.015
_cell_volume                     4023.68(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37765
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.499
_diffrn_reflns_theta_min         3.007
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0085(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1734P)²+1.8010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.2951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5023
_reflns_number_total             6894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02214a2.cif
_cod_data_source_block           cu_d8v23466_0m
_cod_depositor_comments
'Adding full bibliography for 1571739--1571749.cif.'
_cod_original_cell_volume        4023.67(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1571741
_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   0.758
_shelx_estimated_absorpt_t_max   0.833
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1 Cl 0.6004(3) 0.52413(8) 0.3352(3) 0.2139(13) Uani 1 1 d . . . . .
Cl2 Cl 0.7586(2) 0.60363(10) 0.3657(2) 0.1960(12) Uani 1 1 d . . . . .
C31 C 0.6180(7) 0.5773(2) 0.3751(6) 0.135(2) Uani 1 1 d . . . . .
H31A H 0.6137 0.5777 0.4450 0.161 Uiso 1 1 calc R U . . .
H31B H 0.5424 0.5947 0.3375 0.161 Uiso 1 1 calc R U . . .
O1 O 0.9131(3) 0.58918(11) 0.7488(3) 0.1112(12) Uani 1 1 d . . . . .
O2 O 0.7467(3) 0.55024(11) 0.6473(3) 0.1041(11) Uani 1 1 d . . . . .
O3 O 0.5080(3) 0.63915(13) 0.0839(2) 0.1040(11) Uani 1 1 d . . . . .
O4 O 0.3662(3) 0.59496(13) -0.0262(2) 0.1048(11) Uani 1 1 d . . . . .
N1 N 0.3477(3) 0.65963(9) 0.57375(18) 0.0542(6) Uani 1 1 d . . . . .
N2 N 0.2341(3) 0.68563(10) 0.33856(18) 0.0574(7) Uani 1 1 d . . . . .
C1 C 0.0983(4) 0.77169(13) 0.5308(3) 0.0669(9) Uani 1 1 d . . . . .
C2 C -0.0473(4) 0.69855(14) 0.5082(3) 0.0668(9) Uani 1 1 d . . . . .
C3 C 0.3487(3) 0.61314(11) 0.5576(3) 0.0625(8) Uani 1 1 d . . . . .
H3 H 0.2730 0.5962 0.5288 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4714(4) 0.59563(12) 0.5882(3) 0.0661(9) Uani 1 1 d . . . . .
H4 H 0.4944 0.5652 0.5850 0.079 Uiso 1 1 calc R U . . .
C5 C 0.5609(3) 0.63183(11) 0.6267(2) 0.0567(8) Uani 1 1 d . . . . .
C6 C 0.4806(3) 0.67177(11) 0.6168(2) 0.0537(7) Uani 1 1 d . . . . .
C7 C 0.5361(4) 0.71374(12) 0.6501(3) 0.0638(8) Uani 1 1 d . . . . .
H7 H 0.4833 0.7398 0.6440 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6701(4) 0.71551(14) 0.6922(3) 0.0772(10) Uani 1 1 d . . . . .
H8 H 0.7093 0.7434 0.7136 0.093 Uiso 1 1 calc R U . . .
C9 C 0.7503(4) 0.67678(14) 0.7040(3) 0.0732(10) Uani 1 1 d . . . . .
H9 H 0.8411 0.6795 0.7343 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6986(3) 0.63424(13) 0.6720(3) 0.0644(9) Uani 1 1 d . . . . .
C11 C 0.3689(3) 0.69445(13) 0.3441(2) 0.0649(9) Uani 1 1 d . . . . .
H11 H 0.4237 0.7118 0.3942 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4099(4) 0.67492(13) 0.2681(3) 0.0661(9) Uani 1 1 d . . . . .
H12 H 0.4953 0.6765 0.2565 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2989(3) 0.65159(11) 0.2094(2) 0.0584(8) Uani 1 1 d . . . . .
C14 C 0.1894(3) 0.65821(11) 0.2552(2) 0.0572(8) Uani 1 1 d . . . . .
C15 C 0.0651(4) 0.63919(13) 0.2163(3) 0.0662(9) Uani 1 1 d . . . . .
H15 H -0.0048 0.6433 0.2478 0.079 Uiso 1 1 calc R U . . .
C16 C 0.0475(4) 0.61386(14) 0.1289(3) 0.0740(10) Uani 1 1 d . . . . .
H16 H -0.0353 0.6006 0.1015 0.089 Uiso 1 1 calc R U . . .
C17 C 0.1515(4) 0.60803(13) 0.0818(3) 0.0728(10) Uani 1 1 d . . . . .
H17 H 0.1352 0.5914 0.0223 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2778(4) 0.62563(13) 0.1188(2) 0.0655(9) Uani 1 1 d . . . . .
C19 C 0.9638(5) 0.54392(18) 0.7407(5) 0.126(2) Uani 1 1 d D . . . .
C20 C 0.8488(6) 0.51698(18) 0.6904(5) 0.121(2) Uani 1 1 d D . . . .
C21 C 0.7971(13) 0.4988(4) 0.7910(10) 0.143(3) Uani 0.6 1 d D U P A 1
H21A H 0.7717 0.5245 0.8256 0.215 Uiso 0.6 1 calc R U P A 1
H21B H 0.8684 0.4826 0.8353 0.215 Uiso 0.6 1 calc R U P A 1
H21C H 0.7215 0.4790 0.7696 0.215 Uiso 0.6 1 calc R U P A 1
C22 C 0.8540(18) 0.4801(5) 0.6207(12) 0.148(4) Uani 0.6 1 d D U P A 1
H22A H 0.7690 0.4648 0.6039 0.223 Uiso 0.6 1 calc R U P A 1
H22B H 0.9226 0.4589 0.6515 0.223 Uiso 0.6 1 calc R U P A 1
H22C H 0.8738 0.4922 0.5609 0.223 Uiso 0.6 1 calc R U P A 1
C23 C 1.0661(11) 0.5289(4) 0.8273(9) 0.132(3) Uani 0.6 1 d D U P B 1
H23A H 1.1203 0.5544 0.8560 0.198 Uiso 0.6 1 calc R U P B 1
H23B H 1.1214 0.5063 0.8067 0.198 Uiso 0.6 1 calc R U P B 1
H23C H 1.0240 0.5161 0.8765 0.198 Uiso 0.6 1 calc R U P B 1
C24 C 1.0425(11) 0.5487(4) 0.6458(9) 0.128(3) Uani 0.6 1 d D U P B 1
H24A H 0.9775 0.5538 0.5838 0.193 Uiso 0.6 1 calc R U P B 1
H24B H 1.0910 0.5212 0.6411 0.193 Uiso 0.6 1 calc R U P B 1
H24C H 1.1038 0.5739 0.6589 0.193 Uiso 0.6 1 calc R U P B 1
C21' C 0.817(3) 0.4706(6) 0.6628(18) 0.149(6) Uani 0.4 1 d D U P A 2
H21D H 0.7368 0.4621 0.6832 0.224 Uiso 0.4 1 calc R U P A 2
H21E H 0.8893 0.4513 0.6955 0.224 Uiso 0.4 1 calc R U P A 2
H21F H 0.8019 0.4674 0.5914 0.224 Uiso 0.4 1 calc R U P A 2
C22' C 0.9335(19) 0.5265(6) 0.5965(14) 0.152(4) Uani 0.4 1 d D U P A 2
H22D H 0.9316 0.5584 0.5810 0.229 Uiso 0.4 1 calc R U P A 2
H22E H 0.8909 0.5097 0.5375 0.229 Uiso 0.4 1 calc R U P A 2
H22F H 1.0247 0.5166 0.6193 0.229 Uiso 0.4 1 calc R U P A 2
C23' C 0.919(2) 0.5246(7) 0.8488(13) 0.146(4) Uani 0.4 1 d D U P B 2
H23D H 0.9353 0.5483 0.8986 0.219 Uiso 0.4 1 calc R U P B 2
H23E H 0.9718 0.4984 0.8745 0.219 Uiso 0.4 1 calc R U P B 2
H23F H 0.8259 0.5167 0.8327 0.219 Uiso 0.4 1 calc R U P B 2
C24' C 1.1090(13) 0.5457(7) 0.7823(16) 0.130(4) Uani 0.4 1 d D U P B 2
H24D H 1.1522 0.5562 0.7316 0.195 Uiso 0.4 1 calc R U P B 2
H24E H 1.1414 0.5159 0.8042 0.195 Uiso 0.4 1 calc R U P B 2
H24F H 1.1285 0.5663 0.8383 0.195 Uiso 0.4 1 calc R U P B 2
C25 C 0.5811(6) 0.6226(2) 0.0106(5) 0.129(2) Uani 1 1 d D . . . .
C26 C 0.4738(6) 0.6051(2) -0.0728(4) 0.117(2) Uani 1 1 d D . . . .
C27 C 0.4383(15) 0.6504(5) -0.1400(13) 0.139(4) Uani 0.6 1 d D U P C 1
H27A H 0.3839 0.6426 -0.2049 0.209 Uiso 0.6 1 calc R U P C 1
H27B H 0.5196 0.6645 -0.1476 0.209 Uiso 0.6 1 calc R U P C 1
H27C H 0.3903 0.6713 -0.1075 0.209 Uiso 0.6 1 calc R U P C 1
C28 C 0.492(4) 0.5704(7) -0.1481(14) 0.121(6) Uani 0.6 1 d D U P C 1
H28A H 0.4710 0.5408 -0.1270 0.182 Uiso 0.6 1 calc R U P C 1
H28B H 0.5839 0.5708 -0.1535 0.182 Uiso 0.6 1 calc R U P C 1
H28C H 0.4344 0.5774 -0.2123 0.182 Uiso 0.6 1 calc R U P C 1
C29 C 0.6592(8) 0.5760(3) 0.0620(6) 0.101(3) Uani 0.6 1 d D . P D 1
H29A H 0.7146 0.5832 0.1270 0.152 Uiso 0.6 1 calc R U P D 1
H29B H 0.7141 0.5644 0.0199 0.152 Uiso 0.6 1 calc R U P D 1
H29C H 0.5944 0.5535 0.0687 0.152 Uiso 0.6 1 calc R U P D 1
C30 C 0.6795(13) 0.6561(5) -0.0057(10) 0.129(3) Uani 0.6 1 d D U P D 1
H30A H 0.6337 0.6811 -0.0444 0.194 Uiso 0.6 1 calc R U P D 1
H30B H 0.7388 0.6421 -0.0414 0.194 Uiso 0.6 1 calc R U P D 1
H30C H 0.7303 0.6672 0.0579 0.194 Uiso 0.6 1 calc R U P D 1
C27' C 0.383(2) 0.6361(9) -0.155(2) 0.146(5) Uani 0.4 1 d D U P C 2
H27D H 0.3087 0.6187 -0.1925 0.220 Uiso 0.4 1 calc R U P C 2
H27E H 0.4348 0.6471 -0.2003 0.220 Uiso 0.4 1 calc R U P C 2
H27F H 0.3506 0.6614 -0.1238 0.220 Uiso 0.4 1 calc R U P C 2
C28' C 0.506(7) 0.5614(10) -0.118(2) 0.120(6) Uani 0.4 1 d D U P C 2
H28D H 0.5478 0.5408 -0.0660 0.180 Uiso 0.4 1 calc R U P C 2
H28E H 0.5657 0.5674 -0.1611 0.180 Uiso 0.4 1 calc R U P C 2
H28F H 0.4248 0.5480 -0.1573 0.180 Uiso 0.4 1 calc R U P C 2
C29' C 0.7220(15) 0.6411(8) 0.0477(15) 0.147(5) Uani 0.4 1 d D U P D 2
H29D H 0.7177 0.6728 0.0635 0.220 Uiso 0.4 1 calc R U P D 2
H29E H 0.7703 0.6375 -0.0036 0.220 Uiso 0.4 1 calc R U P D 2
H29F H 0.7670 0.6248 0.1068 0.220 Uiso 0.4 1 calc R U P D 2
C30' C 0.5577(19) 0.6754(5) -0.0626(14) 0.149(4) Uani 0.4 1 d D U P D 2
H30D H 0.4650 0.6840 -0.0773 0.224 Uiso 0.4 1 calc R U P D 2
H30E H 0.5846 0.6707 -0.1243 0.224 Uiso 0.4 1 calc R U P D 2
H30F H 0.6111 0.6991 -0.0246 0.224 Uiso 0.4 1 calc R U P D 2
B1 B 0.2269(4) 0.68856(12) 0.5446(2) 0.0519(8) Uani 1 1 d . . . . .
B2 B 0.1605(4) 0.70283(13) 0.4120(3) 0.0554(8) Uani 1 1 d . . . . .
B3 B 0.0715(4) 0.66540(14) 0.4766(3) 0.0575(9) Uani 1 1 d . . . . .
H3A H 0.0602 0.6289 0.4583 0.069 Uiso 1 1 calc R U . . .
B4 B 0.0890(4) 0.68516(15) 0.6023(3) 0.0635(10) Uani 1 1 d . . . . .
H4A H 0.0885 0.6618 0.6648 0.076 Uiso 1 1 calc R U . . .
B5 B 0.1882(4) 0.73456(13) 0.6173(3) 0.0605(9) Uani 1 1 d . . . . .
H5 H 0.2546 0.7440 0.6898 0.073 Uiso 1 1 calc R U . . .
B6 B 0.2317(4) 0.74592(13) 0.5012(3) 0.0589(9) Uani 1 1 d . . . . .
H6 H 0.3265 0.7629 0.4994 0.071 Uiso 1 1 calc R U . . .
B7 B 0.0820(4) 0.75719(15) 0.4075(3) 0.0665(10) Uani 1 1 d . . . . .
H7A H 0.0800 0.7811 0.3454 0.080 Uiso 1 1 calc R U . . .
B8 B -0.0167(4) 0.70783(16) 0.3928(3) 0.0664(10) Uani 1 1 d . . . . .
H8A H -0.0852 0.6988 0.3208 0.080 Uiso 1 1 calc R U . . .
B9 B 0.0129(5) 0.73926(16) 0.5950(3) 0.0705(11) Uani 1 1 d . . . . .
B10 B -0.0518(4) 0.75325(16) 0.4665(3) 0.0718(11) Uani 1 1 d . . . . .
H10 H -0.1422 0.7743 0.4425 0.086 Uiso 1 1 calc R U . . .
B11 B 0.7874(4) 0.59093(16) 0.6893(3) 0.0664(10) Uani 1 1 d . . . . .
B12 B 0.3865(5) 0.61982(16) 0.0581(3) 0.0697(11) Uani 1 1 d . . . . .
H9A H -0.043(3) 0.7492(12) 0.643(3) 0.061(9) Uiso 1 1 d . . . . .
H1 H 0.106(4) 0.8011(15) 0.553(3) 0.072(11) Uiso 1 1 d . . . . .
H2 H -0.135(4) 0.6824(13) 0.499(3) 0.074(11) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1 C31 Cl2 116.2(4) . . ?
Cl1 C31 H31A 108.2 . . ?
Cl2 C31 H31A 108.2 . . ?
Cl1 C31 H31B 108.2 . . ?
Cl2 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
B11 O1 C19 107.4(4) . . ?
B11 O2 C20 107.6(3) . . ?
B12 O3 C25 105.9(3) . . ?
B12 O4 C26 107.0(4) . . ?
C3 N1 C6 106.0(3) . . ?
C3 N1 B1 124.2(3) . . ?
C6 N1 B1 129.8(3) . . ?
C14 N2 C11 106.4(3) . . ?
C14 N2 B2 129.5(3) . . ?
C11 N2 B2 124.1(3) . . ?
B10 C1 B9 64.0(3) . . ?
B10 C1 B6 115.2(3) . . ?
B9 C1 B6 115.1(3) . . ?
B10 C1 B5 115.9(3) . . ?
B9 C1 B5 62.5(2) . . ?
B6 C1 B5 63.1(2) . . ?
B10 C1 B7 62.5(2) . . ?
B9 C1 B7 115.8(3) . . ?
B6 C1 B7 63.1(2) . . ?
B5 C1 B7 115.8(3) . . ?
B10 C1 H1 118(2) . . ?
B9 C1 H1 112(2) . . ?
B6 C1 H1 120(2) . . ?
B5 C1 H1 112(2) . . ?
B7 C1 H1 123(2) . . ?
B9 C2 B3 114.8(3) . . ?
B9 C2 B10 63.0(3) . . ?
B3 C2 B10 114.8(3) . . ?
B9 C2 B8 114.9(3) . . ?
B3 C2 B8 63.4(2) . . ?
B10 C2 B8 62.2(2) . . ?
B9 C2 B4 62.4(2) . . ?
B3 C2 B4 63.3(2) . . ?
B10 C2 B4 115.0(3) . . ?
B8 C2 B4 115.9(3) . . ?
B9 C2 H2 126(2) . . ?
B3 C2 H2 112(2) . . ?
B10 C2 H2 117(2) . . ?
B8 C2 H2 108(2) . . ?
B4 C2 H2 123(2) . . ?
C4 C3 N1 111.9(3) . . ?
C4 C3 H3 124.1 . . ?
N1 C3 H3 124.1 . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
C10 C5 C6 120.1(3) . . ?
C10 C5 C4 134.1(3) . . ?
C6 C5 C4 105.8(3) . . ?
C7 C6 N1 130.4(3) . . ?
C7 C6 C5 121.2(3) . . ?
N1 C6 C5 108.4(3) . . ?
C8 C7 C6 117.9(3) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C5 117.0(3) . . ?
C9 C10 B11 121.6(3) . . ?
C5 C10 B11 121.4(3) . . ?
C12 C11 N2 111.8(3) . . ?
C12 C11 H11 124.1 . . ?
N2 C11 H11 124.1 . . ?
C11 C12 C13 106.8(3) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 H12 126.6 . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 C18 133.7(3) . . ?
C14 C13 C18 118.9(3) . . ?
C15 C14 N2 130.5(3) . . ?
C15 C14 C13 122.0(3) . . ?
N2 C14 C13 107.5(3) . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 123.1(3) . . ?
C18 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C17 C18 C13 117.0(3) . . ?
C17 C18 B12 119.8(3) . . ?
C13 C18 B12 123.0(3) . . ?
O1 C19 C20 105.7(4) . . ?
O1 C19 C23 114.9(7) . . ?
C20 C19 C23 124.7(7) . . ?
O1 C19 C24' 106.8(8) . . ?
C20 C19 C24' 147.4(9) . . ?
O1 C19 C24 103.3(6) . . ?
C20 C19 C24 99.5(6) . . ?
C23 C19 C24 105.5(8) . . ?
O1 C19 C23' 93.5(7) . . ?
C20 C19 C23' 83.0(8) . . ?
C24' C19 C23' 97.5(11) . . ?
O1 C19 C22' 109.8(6) . . ?
C20 C19 C22' 58.1(6) . . ?
C24' C19 C22' 107.4(10) . . ?
C23' C19 C22' 138.4(9) . . ?
C21' C20 O2 115.7(12) . . ?
C22 C20 O2 111.7(8) . . ?
C21' C20 C19 139.0(12) . . ?
C22 C20 C19 124.4(9) . . ?
O2 C20 C19 104.7(4) . . ?
C22 C20 C21 111.8(9) . . ?
O2 C20 C21 102.0(6) . . ?
C19 C20 C21 99.5(7) . . ?
C21' C20 C22' 94.8(10) . . ?
O2 C20 C22' 91.8(7) . . ?
C19 C20 C22' 76.7(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C21' H21D 109.5 . . ?
C20 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20 C22' C19 45.2(5) . . ?
C20 C22' H22D 109.5 . . ?
C19 C22' H22D 87.6 . . ?
C20 C22' H22E 109.5 . . ?
C19 C22' H22E 154.2 . . ?
H22D C22' H22E 109.5 . . ?
C20 C22' H22F 109.5 . . ?
C19 C22' H22F 81.1 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C19 C23' H23D 109.5 . . ?
C19 C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C19 C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C19 C24' H24D 109.5 . . ?
C19 C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C19 C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C30 C25 O3 111.3(7) . . ?
C30 C25 C26 122.0(8) . . ?
O3 C25 C26 103.6(4) . . ?
O3 C25 C29' 104.7(9) . . ?
C26 C25 C29' 149.4(9) . . ?
C30 C25 C29 109.8(8) . . ?
O3 C25 C29 104.9(5) . . ?
C26 C25 C29 103.8(6) . . ?
O3 C25 C30' 94.1(7) . . ?
C26 C25 C30' 83.9(7) . . ?
C29' C25 C30' 82.5(8) . . ?
O4 C26 C25 103.9(4) . . ?
O4 C26 C28 113.9(16) . . ?
C25 C26 C28 125.2(16) . . ?
O4 C26 C28' 106(2) . . ?
C25 C26 C28' 115(2) . . ?
O4 C26 C27' 93.1(11) . . ?
C25 C26 C27' 124.1(12) . . ?
C28' C26 C27' 110(2) . . ?
O4 C26 C27 109.4(7) . . ?
C25 C26 C27 100.4(8) . . ?
C28 C26 C27 102.5(11) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C27' H27D 109.5 . . ?
C26 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26 C28' H28D 109.5 . . ?
C26 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C25 C29' H29D 109.5 . . ?
C25 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C25 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C25 C30' H30D 109.5 . . ?
C25 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C25 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
N1 B1 B5 124.7(3) . . ?
N1 B1 B3 120.8(3) . . ?
B5 B1 B3 106.9(3) . . ?
N1 B1 B4 123.5(3) . . ?
B5 B1 B4 59.1(2) . . ?
B3 B1 B4 60.2(2) . . ?
N1 B1 B6 122.8(3) . . ?
B5 B1 B6 59.9(2) . . ?
B3 B1 B6 106.2(3) . . ?
B4 B1 B6 106.7(3) . . ?
N1 B1 B2 119.4(3) . . ?
B5 B1 B2 107.6(2) . . ?
B3 B1 B2 59.5(2) . . ?
B4 B1 B2 107.8(3) . . ?
B6 B1 B2 59.2(2) . . ?
N2 B2 B8 126.5(3) . . ?
N2 B2 B7 125.5(3) . . ?
B8 B2 B7 58.9(2) . . ?
N2 B2 B6 120.8(3) . . ?
B8 B2 B6 106.2(3) . . ?
B7 B2 B6 59.9(2) . . ?
N2 B2 B3 121.9(3) . . ?
B8 B2 B3 60.0(2) . . ?
B7 B2 B3 106.7(3) . . ?
B6 B2 B3 105.7(2) . . ?
N2 B2 B1 117.8(3) . . ?
B8 B2 B1 107.0(2) . . ?
B7 B2 B1 107.4(2) . . ?
B6 B2 B1 59.29(19) . . ?
B3 B2 B1 58.86(19) . . ?
C2 B3 B1 104.9(3) . . ?
C2 B3 B4 58.7(2) . . ?
B1 B3 B4 60.0(2) . . ?
C2 B3 B8 58.6(2) . . ?
B1 B3 B8 108.9(3) . . ?
B4 B3 B8 108.2(3) . . ?
C2 B3 B2 104.9(3) . . ?
B1 B3 B2 61.6(2) . . ?
B4 B3 B2 109.3(3) . . ?
B8 B3 B2 59.7(2) . . ?
C2 B3 H3A 125.0 . . ?
B1 B3 H3A 121.6 . . ?
B4 B3 H3A 121.2 . . ?
B8 B3 H3A 121.5 . . ?
B2 B3 H3A 121.6 . . ?
C2 B4 B5 104.3(3) . . ?
C2 B4 B9 58.5(2) . . ?
B5 B4 B9 60.0(2) . . ?
C2 B4 B1 104.3(3) . . ?
B5 B4 B1 60.3(2) . . ?
B9 B4 B1 108.2(3) . . ?
C2 B4 B3 58.0(2) . . ?
B5 B4 B3 107.7(3) . . ?
B9 B4 B3 107.3(3) . . ?
B1 B4 B3 59.87(19) . . ?
C2 B4 H4A 125.3 . . ?
B5 B4 H4A 122.4 . . ?
B9 B4 H4A 121.6 . . ?
B1 B4 H4A 122.2 . . ?
B3 B4 H4A 122.0 . . ?
C1 B5 B4 104.1(3) . . ?
C1 B5 B9 57.9(2) . . ?
B4 B5 B9 60.2(2) . . ?
C1 B5 B1 104.6(2) . . ?
B4 B5 B1 60.5(2) . . ?
B9 B5 B1 108.6(3) . . ?
C1 B5 B6 58.1(2) . . ?
B4 B5 B6 108.2(3) . . ?
B9 B5 B6 107.1(3) . . ?
B1 B5 B6 60.4(2) . . ?
C1 B5 H5 125.6 . . ?
B4 B5 H5 122.2 . . ?
B9 B5 H5 121.8 . . ?
B1 B5 H5 121.7 . . ?
B6 B5 H5 121.7 . . ?
C1 B6 B5 58.8(2) . . ?
C1 B6 B7 58.8(2) . . ?
B5 B6 B7 108.7(3) . . ?
C1 B6 B1 104.6(3) . . ?
B5 B6 B1 59.7(2) . . ?
B7 B6 B1 109.0(3) . . ?
C1 B6 B2 104.8(3) . . ?
B5 B6 B2 109.2(3) . . ?
B7 B6 B2 59.8(2) . . ?
B1 B6 B2 61.5(2) . . ?
C1 B6 H6 125.0 . . ?
B5 B6 H6 121.1 . . ?
B7 B6 H6 121.1 . . ?
B1 B6 H6 121.9 . . ?
B2 B6 H6 121.7 . . ?
C1 B7 B8 103.7(3) . . ?
C1 B7 B10 57.7(2) . . ?
B8 B7 B10 60.2(2) . . ?
C1 B7 B2 104.5(3) . . ?
B8 B7 B2 60.5(2) . . ?
B10 B7 B2 108.8(3) . . ?
C1 B7 B6 58.0(2) . . ?
B8 B7 B6 107.8(3) . . ?
B10 B7 B6 106.9(3) . . ?
B2 B7 B6 60.2(2) . . ?
C1 B7 H7A 125.7 . . ?
B8 B7 H7A 122.4 . . ?
B10 B7 H7A 121.7 . . ?
B2 B7 H7A 121.6 . . ?
B6 B7 H7A 122.0 . . ?
C2 B8 B7 104.8(3) . . ?
C2 B8 B10 58.8(2) . . ?
B7 B8 B10 60.0(3) . . ?
C2 B8 B2 104.9(3) . . ?
B7 B8 B2 60.6(2) . . ?
B10 B8 B2 108.6(3) . . ?
C2 B8 B3 58.0(2) . . ?
B7 B8 B3 108.2(3) . . ?
B10 B8 B3 107.5(3) . . ?
B2 B8 B3 60.3(2) . . ?
C2 B8 H8A 125.0 . . ?
B7 B8 H8A 122.1 . . ?
B10 B8 H8A 121.5 . . ?
B2 B8 H8A 121.8 . . ?
B3 B8 H8A 121.8 . . ?
C1 B9 C2 100.4(3) . . ?
C1 B9 B5 59.6(2) . . ?
C2 B9 B5 104.7(3) . . ?
C1 B9 B4 105.1(3) . . ?
C2 B9 B4 59.2(2) . . ?
B5 B9 B4 59.8(2) . . ?
C1 B9 B10 57.9(2) . . ?
C2 B9 B10 58.7(2) . . ?
B5 B9 B10 108.4(3) . . ?
B4 B9 B10 108.7(3) . . ?
C1 B9 H9A 129(2) . . ?
C2 B9 H9A 119(2) . . ?
B5 B9 H9A 128.8(19) . . ?
B4 B9 H9A 122(2) . . ?
B10 B9 H9A 116.0(19) . . ?
C1 B10 C2 100.4(3) . . ?
C1 B10 B7 59.8(2) . . ?
C2 B10 B7 104.8(3) . . ?
C1 B10 B8 104.9(3) . . ?
C2 B10 B8 59.0(2) . . ?
B7 B10 B8 59.8(2) . . ?
C1 B10 B9 58.2(2) . . ?
C2 B10 B9 58.3(2) . . ?
B7 B10 B9 108.8(3) . . ?
B8 B10 B9 108.3(3) . . ?
C1 B10 H10 125.6 . . ?
C2 B10 H10 125.9 . . ?
B7 B10 H10 121.5 . . ?
B8 B10 H10 121.9 . . ?
B9 B10 H10 121.2 . . ?
O2 B11 O1 112.2(4) . . ?
O2 B11 C10 123.4(3) . . ?
O1 B11 C10 124.4(4) . . ?
O3 B12 O4 113.8(3) . . ?
O3 B12 C18 123.7(3) . . ?
O4 B12 C18 122.5(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
Cl1 C31 1.651(7) . ?
Cl2 C31 1.672(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
O1 B11 1.354(5) . ?
O1 C19 1.443(6) . ?
O2 B11 1.350(5) . ?
O2 C20 1.453(5) . ?
O3 B12 1.340(5) . ?
O3 C25 1.475(6) . ?
O4 B12 1.341(5) . ?
O4 C26 1.435(6) . ?
N1 C3 1.385(4) . ?
N1 C6 1.400(4) . ?
N1 B1 1.479(4) . ?
N2 C14 1.385(4) . ?
N2 C11 1.394(4) . ?
N2 B2 1.485(4) . ?
C1 B10 1.675(6) . ?
C1 B9 1.680(6) . ?
C1 B6 1.698(5) . ?
C1 B5 1.711(5) . ?
C1 B7 1.713(5) . ?
C1 H1 0.92(4) . ?
C2 B9 1.697(6) . ?
C2 B3 1.697(5) . ?
C2 B10 1.703(6) . ?
C2 B8 1.707(5) . ?
C2 B4 1.710(6) . ?
C2 H2 1.00(4) . ?
C3 C4 1.334(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.423(5) . ?
C4 H4 0.9300 . ?
C5 C10 1.406(5) . ?
C5 C6 1.422(5) . ?
C6 C7 1.390(5) . ?
C7 C8 1.362(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9300 . ?
C10 B11 1.551(6) . ?
C11 C12 1.342(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.426(4) . ?
C13 C18 1.430(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(5) . ?
C17 H17 0.9300 . ?
C18 B12 1.553(5) . ?
C19 C20 1.453(7) . ?
C19 C23 1.456(10) . ?
C19 C24' 1.467(14) . ?
C19 C24 1.693(10) . ?
C19 C23' 1.748(14) . ?
C19 C22' 1.99(2) . ?
C20 C21' 1.431(16) . ?
C20 C22 1.454(13) . ?
C20 C21 1.679(11) . ?
C20 C22' 1.740(15) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25 C30 1.468(10) . ?
C25 C26 1.479(8) . ?
C25 C29' 1.517(15) . ?
C25 C29 1.657(9) . ?
C25 C30' 1.833(13) . ?
C26 C28 1.495(14) . ?
C26 C28' 1.499(18) . ?
C26 C27' 1.574(17) . ?
C26 C27 1.612(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
B1 B5 1.780(5) . ?
B1 B3 1.781(5) . ?
B1 B4 1.783(5) . ?
B1 B6 1.792(5) . ?
B1 B2 1.831(5) . ?
B2 B8 1.783(5) . ?
B2 B7 1.784(6) . ?
B2 B6 1.791(5) . ?
B2 B3 1.794(5) . ?
B3 B4 1.787(5) . ?
B3 B8 1.789(6) . ?
B3 H3A 1.1000 . ?
B4 B5 1.758(6) . ?
B4 B9 1.764(6) . ?
B4 H4A 1.1000 . ?
B5 B9 1.761(6) . ?
B5 B6 1.784(5) . ?
B5 H5 1.1000 . ?
B6 B7 1.786(6) . ?
B6 H6 1.1000 . ?
B7 B8 1.754(6) . ?
B7 B10 1.758(6) . ?
B7 H7A 1.1000 . ?
B8 B10 1.763(6) . ?
B8 H8A 1.1000 . ?
B9 B10 1.777(6) . ?
B9 H9A 1.01(4) . ?
B10 H10 1.1000 . ?
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
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .
C4 H4 O2 0.93 2.57 3.058(5) 113.4 .
C12 H12 O3 0.93 2.64 3.116(4) 112.5 .
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
C6 N1 C3 C4 0.7(4) . . . . ?
B1 N1 C3 C4 178.0(3) . . . . ?
N1 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C10 177.3(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 N1 C6 C7 -178.3(3) . . . . ?
B1 N1 C6 C7 4.6(5) . . . . ?
C3 N1 C6 C5 -0.4(3) . . . . ?
B1 N1 C6 C5 -177.6(3) . . . . ?
C10 C5 C6 C7 0.7(5) . . . . ?
C4 C5 C6 C7 178.1(3) . . . . ?
C10 C5 C6 N1 -177.4(3) . . . . ?
C4 C5 C6 N1 0.1(3) . . . . ?
N1 C6 C7 C8 178.1(3) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C8 C9 C10 C5 0.0(6) . . . . ?
C8 C9 C10 B11 -177.5(4) . . . . ?
C6 C5 C10 C9 -0.9(5) . . . . ?
C4 C5 C10 C9 -177.5(4) . . . . ?
C6 C5 C10 B11 176.6(3) . . . . ?
C4 C5 C10 B11 0.0(6) . . . . ?
C14 N2 C11 C12 1.2(4) . . . . ?
B2 N2 C11 C12 -179.9(3) . . . . ?
N2 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C11 C12 C13 C18 178.1(4) . . . . ?
C11 N2 C14 C15 179.0(4) . . . . ?
B2 N2 C14 C15 0.2(6) . . . . ?
C11 N2 C14 C13 -1.3(4) . . . . ?
B2 N2 C14 C13 179.8(3) . . . . ?
C12 C13 C14 C15 -179.3(3) . . . . ?
C18 C13 C14 C15 2.0(5) . . . . ?
C12 C13 C14 N2 1.0(4) . . . . ?
C18 C13 C14 N2 -177.7(3) . . . . ?
N2 C14 C15 C16 178.2(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C16 C17 C18 1.6(7) . . . . ?
C16 C17 C18 C13 -1.0(6) . . . . ?
C16 C17 C18 B12 -176.6(4) . . . . ?
C12 C13 C18 C17 -179.0(4) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C12 C13 C18 B12 -3.6(6) . . . . ?
C14 C13 C18 B12 174.7(3) . . . . ?
B11 O1 C19 C20 -12.3(7) . . . . ?
B11 O1 C19 C23 -153.9(8) . . . . ?
B11 O1 C19 C24' 165.1(10) . . . . ?
B11 O1 C19 C24 91.7(6) . . . . ?
B11 O1 C19 C23' -96.0(8) . . . . ?
B11 O1 C19 C22' 48.9(8) . . . . ?
B11 O2 C20 C21' 173.5(11) . . . . ?
B11 O2 C20 C22 -150.8(9) . . . . ?
B11 O2 C20 C19 -13.6(6) . . . . ?
B11 O2 C20 C21 89.7(7) . . . . ?
B11 O2 C20 C22' -90.3(8) . . . . ?
O1 C19 C20 C21' -174.3(16) . . . . ?
C23 C19 C20 C21' -38(2) . . . . ?
C24' C19 C20 C21' 10(3) . . . . ?
C24 C19 C20 C21' 78.9(17) . . . . ?
C23' C19 C20 C21' -82.7(17) . . . . ?
C22' C19 C20 C21' 81.8(16) . . . . ?
O1 C19 C20 C22 145.6(10) . . . . ?
C23 C19 C20 C22 -77.7(14) . . . . ?
C24' C19 C20 C22 -30(2) . . . . ?
C24 C19 C20 C22 38.8(11) . . . . ?
C23' C19 C20 C22 -122.7(12) . . . . ?
C22' C19 C20 C22 41.7(11) . . . . ?
O1 C19 C20 O2 15.5(7) . . . . ?
C23 C19 C20 O2 152.2(8) . . . . ?
C24' C19 C20 O2 -159.9(18) . . . . ?
C24 C19 C20 O2 -91.3(6) . . . . ?
C23' C19 C20 O2 107.2(7) . . . . ?
C22' C19 C20 O2 -88.4(8) . . . . ?
O1 C19 C20 C21 -89.6(6) . . . . ?
C23 C19 C20 C21 47.0(10) . . . . ?
C24' C19 C20 C21 95(2) . . . . ?
C24 C19 C20 C21 163.5(6) . . . . ?
C23' C19 C20 C21 2.0(8) . . . . ?
C22' C19 C20 C21 166.5(8) . . . . ?
O1 C19 C20 C22' 103.9(8) . . . . ?
C23 C19 C20 C22' -119.4(11) . . . . ?
C24' C19 C20 C22' -72(2) . . . . ?
C24 C19 C20 C22' -2.9(8) . . . . ?
C23' C19 C20 C22' -164.4(9) . . . . ?
C21' C20 C22' C19 -139.4(12) . . . . ?
C22 C20 C22' C19 -141.6(10) . . . . ?
O2 C20 C22' C19 104.7(4) . . . . ?
C21 C20 C22' C19 -75(4) . . . . ?
B12 O3 C25 C30 150.2(8) . . . . ?
B12 O3 C25 C26 17.4(6) . . . . ?
B12 O3 C25 C29' -174.5(9) . . . . ?
B12 O3 C25 C29 -91.1(5) . . . . ?
B12 O3 C25 C30' 102.1(7) . . . . ?
B12 O4 C26 C25 22.1(6) . . . . ?
B12 O4 C26 C28 161.5(12) . . . . ?
B12 O4 C26 C28' 144(2) . . . . ?
B12 O4 C26 C27' -104.1(12) . . . . ?
B12 O4 C26 C27 -84.4(9) . . . . ?
C30 C25 C26 O4 -150.0(8) . . . . ?
O3 C25 C26 O4 -23.7(6) . . . . ?
C29' C25 C26 O4 179.4(19) . . . . ?
C29 C25 C26 O4 85.7(5) . . . . ?
C30' C25 C26 O4 -116.5(7) . . . . ?
C30 C25 C26 C28 76.8(16) . . . . ?
O3 C25 C26 C28 -157.0(13) . . . . ?
C29' C25 C26 C28 46(2) . . . . ?
C29 C25 C26 C28 -47.6(13) . . . . ?
C30' C25 C26 C28 110.3(14) . . . . ?
C30 C25 C26 C28' 95(2) . . . . ?
O3 C25 C26 C28' -139.2(19) . . . . ?
C29' C25 C26 C28' 64(3) . . . . ?
C29 C25 C26 C28' -29.8(19) . . . . ?
C30' C25 C26 C28' 128(2) . . . . ?
C30 C25 C26 C27' -46.5(16) . . . . ?
O3 C25 C26 C27' 79.8(14) . . . . ?
C29' C25 C26 C27' -77(2) . . . . ?
C29 C25 C26 C27' -170.8(14) . . . . ?
C30' C25 C26 C27' -13.0(15) . . . . ?
C30 C25 C26 C27 -36.8(11) . . . . ?
O3 C25 C26 C27 89.5(8) . . . . ?
C29' C25 C26 C27 -67(2) . . . . ?
C29 C25 C26 C27 -161.1(7) . . . . ?
C30' C25 C26 C27 -3.3(9) . . . . ?
C3 N1 B1 B5 141.3(3) . . . . ?
C6 N1 B1 B5 -42.1(5) . . . . ?
C3 N1 B1 B3 -4.5(4) . . . . ?
C6 N1 B1 B3 172.2(3) . . . . ?
C3 N1 B1 B4 68.1(4) . . . . ?
C6 N1 B1 B4 -115.2(4) . . . . ?
C3 N1 B1 B6 -144.9(3) . . . . ?
C6 N1 B1 B6 31.8(4) . . . . ?
C3 N1 B1 B2 -74.5(4) . . . . ?
C6 N1 B1 B2 102.2(4) . . . . ?
C14 N2 B2 B8 -21.1(6) . . . . ?
C11 N2 B2 B8 160.2(3) . . . . ?
C14 N2 B2 B7 -95.9(4) . . . . ?
C11 N2 B2 B7 85.4(4) . . . . ?
C14 N2 B2 B6 -169.0(3) . . . . ?
C11 N2 B2 B6 12.3(5) . . . . ?
C14 N2 B2 B3 53.2(5) . . . . ?
C11 N2 B2 B3 -125.5(3) . . . . ?
C14 N2 B2 B1 122.0(3) . . . . ?
C11 N2 B2 B1 -56.7(4) . . . . ?
N1 B1 B2 N2 -1.8(4) . . . . ?
B5 B1 B2 N2 148.0(3) . . . . ?
B3 B1 B2 N2 -112.3(3) . . . . ?
B4 B1 B2 N2 -149.6(3) . . . . ?
B6 B1 B2 N2 111.2(3) . . . . ?
N1 B1 B2 B8 147.9(3) . . . . ?
B5 B1 B2 B8 -62.3(3) . . . . ?
B3 B1 B2 B8 37.4(3) . . . . ?
B4 B1 B2 B8 0.1(3) . . . . ?
B6 B1 B2 B8 -99.1(3) . . . . ?
N1 B1 B2 B7 -150.1(3) . . . . ?
B5 B1 B2 B7 -0.3(3) . . . . ?
B3 B1 B2 B7 99.3(3) . . . . ?
B4 B1 B2 B7 62.0(3) . . . . ?
B6 B1 B2 B7 -37.2(3) . . . . ?
N1 B1 B2 B6 -112.9(3) . . . . ?
B5 B1 B2 B6 36.9(3) . . . . ?
B3 B1 B2 B6 136.5(3) . . . . ?
B4 B1 B2 B6 99.2(3) . . . . ?
N1 B1 B2 B3 110.5(3) . . . . ?
B5 B1 B2 B3 -99.7(3) . . . . ?
B4 B1 B2 B3 -37.3(2) . . . . ?
B6 B1 B2 B3 -136.5(3) . . . . ?
B9 C2 B3 B1 -3.4(4) . . . . ?
B10 C2 B3 B1 66.9(3) . . . . ?
B8 C2 B3 B1 103.3(3) . . . . ?
B4 C2 B3 B1 -39.8(3) . . . . ?
B9 C2 B3 B4 36.4(3) . . . . ?
B10 C2 B3 B4 106.8(3) . . . . ?
B8 C2 B3 B4 143.1(3) . . . . ?
B9 C2 B3 B8 -106.7(4) . . . . ?
B10 C2 B3 B8 -36.4(3) . . . . ?
B4 C2 B3 B8 -143.1(3) . . . . ?
B9 C2 B3 B2 -67.4(4) . . . . ?
B10 C2 B3 B2 2.9(4) . . . . ?
B8 C2 B3 B2 39.3(3) . . . . ?
B4 C2 B3 B2 -103.8(3) . . . . ?
N1 B1 B3 C2 152.8(3) . . . . ?
B5 B1 B3 C2 1.7(3) . . . . ?
B4 B1 B3 C2 39.2(3) . . . . ?
B6 B1 B3 C2 -61.1(3) . . . . ?
B2 B1 B3 C2 -99.1(3) . . . . ?
N1 B1 B3 B4 113.6(3) . . . . ?
B5 B1 B3 B4 -37.5(3) . . . . ?
B6 B1 B3 B4 -100.3(3) . . . . ?
B2 B1 B3 B4 -138.3(3) . . . . ?
N1 B1 B3 B8 -145.9(3) . . . . ?
B5 B1 B3 B8 63.0(3) . . . . ?
B4 B1 B3 B8 100.6(3) . . . . ?
B6 B1 B3 B8 0.3(3) . . . . ?
B2 B1 B3 B8 -37.7(2) . . . . ?
N1 B1 B3 B2 -108.2(3) . . . . ?
B5 B1 B3 B2 100.8(3) . . . . ?
B4 B1 B3 B2 138.3(3) . . . . ?
B6 B1 B3 B2 38.0(2) . . . . ?
N2 B2 B3 C2 -155.5(3) . . . . ?
B8 B2 B3 C2 -38.7(2) . . . . ?
B7 B2 B3 C2 -1.4(3) . . . . ?
B6 B2 B3 C2 61.3(3) . . . . ?
B1 B2 B3 C2 99.2(3) . . . . ?
N2 B2 B3 B1 105.4(3) . . . . ?
B8 B2 B3 B1 -137.9(3) . . . . ?
B7 B2 B3 B1 -100.5(3) . . . . ?
B6 B2 B3 B1 -37.9(2) . . . . ?
N2 B2 B3 B4 143.0(3) . . . . ?
B8 B2 B3 B4 -100.3(3) . . . . ?
B7 B2 B3 B4 -62.9(3) . . . . ?
B6 B2 B3 B4 -0.3(3) . . . . ?
B1 B2 B3 B4 37.6(2) . . . . ?
N2 B2 B3 B8 -116.8(3) . . . . ?
B7 B2 B3 B8 37.3(2) . . . . ?
B6 B2 B3 B8 100.0(3) . . . . ?
B1 B2 B3 B8 137.9(3) . . . . ?
B9 C2 B4 B5 -40.4(3) . . . . ?
B3 C2 B4 B5 102.1(3) . . . . ?
B10 C2 B4 B5 -4.4(4) . . . . ?
B8 C2 B4 B5 65.5(4) . . . . ?
B3 C2 B4 B9 142.5(3) . . . . ?
B10 C2 B4 B9 36.0(3) . . . . ?
B8 C2 B4 B9 105.9(4) . . . . ?
B9 C2 B4 B1 -102.8(3) . . . . ?
B3 C2 B4 B1 39.7(3) . . . . ?
B10 C2 B4 B1 -66.8(3) . . . . ?
B8 C2 B4 B1 3.0(4) . . . . ?
B9 C2 B4 B3 -142.5(3) . . . . ?
B10 C2 B4 B3 -106.5(3) . . . . ?
B8 C2 B4 B3 -36.7(3) . . . . ?
N1 B1 B4 C2 -147.9(3) . . . . ?
B5 B1 B4 C2 98.5(3) . . . . ?
B3 B1 B4 C2 -38.8(3) . . . . ?
B6 B1 B4 C2 60.6(3) . . . . ?
B2 B1 B4 C2 -1.7(3) . . . . ?
N1 B1 B4 B5 113.6(3) . . . . ?
B3 B1 B4 B5 -137.2(3) . . . . ?
B6 B1 B4 B5 -37.9(2) . . . . ?
B2 B1 B4 B5 -100.2(3) . . . . ?
N1 B1 B4 B9 151.1(3) . . . . ?
B5 B1 B4 B9 37.5(3) . . . . ?
B3 B1 B4 B9 -99.8(3) . . . . ?
B6 B1 B4 B9 -0.4(3) . . . . ?
B2 B1 B4 B9 -62.8(3) . . . . ?
N1 B1 B4 B3 -109.2(3) . . . . ?
B5 B1 B4 B3 137.2(3) . . . . ?
B6 B1 B4 B3 99.4(3) . . . . ?
B2 B1 B4 B3 37.0(2) . . . . ?
B1 B3 B4 C2 134.4(3) . . . . ?
B8 B3 B4 C2 32.6(3) . . . . ?
B2 B3 B4 C2 96.0(3) . . . . ?
C2 B3 B4 B5 -96.1(3) . . . . ?
B1 B3 B4 B5 38.3(3) . . . . ?
B8 B3 B4 B5 -63.5(3) . . . . ?
B2 B3 B4 B5 -0.1(4) . . . . ?
C2 B3 B4 B9 -32.9(3) . . . . ?
B1 B3 B4 B9 101.5(3) . . . . ?
B8 B3 B4 B9 -0.3(4) . . . . ?
B2 B3 B4 B9 63.1(3) . . . . ?
C2 B3 B4 B1 -134.4(3) . . . . ?
B8 B3 B4 B1 -101.7(3) . . . . ?
B2 B3 B4 B1 -38.3(2) . . . . ?
B10 C1 B5 B4 3.6(4) . . . . ?
B9 C1 B5 B4 40.3(3) . . . . ?
B6 C1 B5 B4 -102.9(3) . . . . ?
B7 C1 B5 B4 -66.8(4) . . . . ?
B10 C1 B5 B9 -36.7(3) . . . . ?
B6 C1 B5 B9 -143.2(3) . . . . ?
B7 C1 B5 B9 -107.1(4) . . . . ?
B10 C1 B5 B1 66.3(4) . . . . ?
B9 C1 B5 B1 103.0(3) . . . . ?
B6 C1 B5 B1 -40.2(3) . . . . ?
B7 C1 B5 B1 -4.1(4) . . . . ?
B10 C1 B5 B6 106.5(3) . . . . ?
B9 C1 B5 B6 143.2(3) . . . . ?
B7 C1 B5 B6 36.1(3) . . . . ?
C2 B4 B5 C1 0.5(3) . . . . ?
B9 B4 B5 C1 -39.1(2) . . . . ?
B1 B4 B5 C1 99.0(3) . . . . ?
B3 B4 B5 C1 61.0(3) . . . . ?
C2 B4 B5 B9 39.6(3) . . . . ?
B1 B4 B5 B9 138.2(3) . . . . ?
B3 B4 B5 B9 100.1(3) . . . . ?
C2 B4 B5 B1 -98.6(3) . . . . ?
B9 B4 B5 B1 -138.2(3) . . . . ?
B3 B4 B5 B1 -38.0(2) . . . . ?
C2 B4 B5 B6 -60.1(3) . . . . ?
B9 B4 B5 B6 -99.7(3) . . . . ?
B1 B4 B5 B6 38.5(3) . . . . ?
B3 B4 B5 B6 0.4(4) . . . . ?
N1 B1 B5 C1 150.2(3) . . . . ?
B3 B1 B5 C1 -60.1(3) . . . . ?
B4 B1 B5 C1 -98.1(3) . . . . ?
B6 B1 B5 C1 39.1(3) . . . . ?
B2 B1 B5 C1 2.5(3) . . . . ?
N1 B1 B5 B4 -111.6(3) . . . . ?
B3 B1 B5 B4 38.0(3) . . . . ?
B6 B1 B5 B4 137.2(3) . . . . ?
B2 B1 B5 B4 100.6(3) . . . . ?
N1 B1 B5 B9 -149.3(3) . . . . ?
B3 B1 B5 B9 0.4(4) . . . . ?
B4 B1 B5 B9 -37.6(3) . . . . ?
B6 B1 B5 B9 99.6(3) . . . . ?
B2 B1 B5 B9 63.0(3) . . . . ?
N1 B1 B5 B6 111.2(4) . . . . ?
B3 B1 B5 B6 -99.2(3) . . . . ?
B4 B1 B5 B6 -137.2(3) . . . . ?
B2 B1 B5 B6 -36.6(2) . . . . ?
B10 C1 B6 B5 -107.6(3) . . . . ?
B9 C1 B6 B5 -36.0(3) . . . . ?
B7 C1 B6 B5 -143.5(3) . . . . ?
B10 C1 B6 B7 35.9(3) . . . . ?
B9 C1 B6 B7 107.5(3) . . . . ?
B5 C1 B6 B7 143.5(3) . . . . ?
B10 C1 B6 B1 -67.7(4) . . . . ?
B9 C1 B6 B1 3.9(4) . . . . ?
B5 C1 B6 B1 39.9(2) . . . . ?
B7 C1 B6 B1 -103.6(3) . . . . ?
B10 C1 B6 B2 -3.9(4) . . . . ?
B9 C1 B6 B2 67.7(3) . . . . ?
B5 C1 B6 B2 103.7(3) . . . . ?
B7 C1 B6 B2 -39.8(3) . . . . ?
B4 B5 B6 C1 95.5(3) . . . . ?
B9 B5 B6 C1 32.1(3) . . . . ?
B1 B5 B6 C1 134.1(3) . . . . ?
C1 B5 B6 B7 -32.5(3) . . . . ?
B4 B5 B6 B7 63.1(4) . . . . ?
B9 B5 B6 B7 -0.4(4) . . . . ?
B1 B5 B6 B7 101.6(3) . . . . ?
C1 B5 B6 B1 -134.1(3) . . . . ?
B4 B5 B6 B1 -38.5(3) . . . . ?
B9 B5 B6 B1 -102.0(3) . . . . ?
C1 B5 B6 B2 -96.1(3) . . . . ?
B4 B5 B6 B2 -0.6(4) . . . . ?
B9 B5 B6 B2 -64.1(3) . . . . ?
B1 B5 B6 B2 37.9(2) . . . . ?
N1 B1 B6 C1 -153.7(3) . . . . ?
B5 B1 B6 C1 -39.4(2) . . . . ?
B3 B1 B6 C1 61.1(3) . . . . ?
B4 B1 B6 C1 -1.9(3) . . . . ?
B2 B1 B6 C1 99.2(3) . . . . ?
N1 B1 B6 B5 -114.2(3) . . . . ?
B3 B1 B6 B5 100.5(3) . . . . ?
B4 B1 B6 B5 37.5(2) . . . . ?
B2 B1 B6 B5 138.6(3) . . . . ?
N1 B1 B6 B7 144.8(3) . . . . ?
B5 B1 B6 B7 -101.0(3) . . . . ?
B3 B1 B6 B7 -0.5(3) . . . . ?
B4 B1 B6 B7 -63.5(3) . . . . ?
B2 B1 B6 B7 37.6(2) . . . . ?
N1 B1 B6 B2 107.2(3) . . . . ?
B5 B1 B6 B2 -138.6(3) . . . . ?
B3 B1 B6 B2 -38.1(2) . . . . ?
B4 B1 B6 B2 -101.1(3) . . . . ?
N2 B2 B6 C1 155.1(3) . . . . ?
B8 B2 B6 C1 1.6(3) . . . . ?
B7 B2 B6 C1 39.4(3) . . . . ?
B3 B2 B6 C1 -61.1(3) . . . . ?
B1 B2 B6 C1 -98.8(3) . . . . ?
N2 B2 B6 B5 -143.2(3) . . . . ?
B8 B2 B6 B5 63.2(3) . . . . ?
B7 B2 B6 B5 101.0(3) . . . . ?
B3 B2 B6 B5 0.5(3) . . . . ?
B1 B2 B6 B5 -37.2(2) . . . . ?
N2 B2 B6 B7 115.8(4) . . . . ?
B8 B2 B6 B7 -37.8(3) . . . . ?
B3 B2 B6 B7 -100.5(3) . . . . ?
B1 B2 B6 B7 -138.2(3) . . . . ?
N2 B2 B6 B1 -106.0(3) . . . . ?
B8 B2 B6 B1 100.4(3) . . . . ?
B7 B2 B6 B1 138.2(3) . . . . ?
B3 B2 B6 B1 37.7(2) . . . . ?
B10 C1 B7 B8 -40.7(3) . . . . ?
B9 C1 B7 B8 -3.9(4) . . . . ?
B6 C1 B7 B8 102.6(3) . . . . ?
B5 C1 B7 B8 66.5(4) . . . . ?
B9 C1 B7 B10 36.7(3) . . . . ?
B6 C1 B7 B10 143.2(3) . . . . ?
B5 C1 B7 B10 107.2(4) . . . . ?
B10 C1 B7 B2 -103.3(3) . . . . ?
B9 C1 B7 B2 -66.5(4) . . . . ?
B6 C1 B7 B2 40.0(3) . . . . ?
B5 C1 B7 B2 3.9(4) . . . . ?
B10 C1 B7 B6 -143.2(3) . . . . ?
B9 C1 B7 B6 -106.5(3) . . . . ?
B5 C1 B7 B6 -36.1(3) . . . . ?
N2 B2 B7 C1 -147.2(3) . . . . ?
B8 B2 B7 C1 97.7(3) . . . . ?
B6 B2 B7 C1 -38.9(3) . . . . ?
B3 B2 B7 C1 59.9(3) . . . . ?
B1 B2 B7 C1 -2.0(4) . . . . ?
N2 B2 B7 B8 115.0(4) . . . . ?
B6 B2 B7 B8 -136.6(3) . . . . ?
B3 B2 B7 B8 -37.9(2) . . . . ?
B1 B2 B7 B8 -99.7(3) . . . . ?
N2 B2 B7 B10 152.5(3) . . . . ?
B8 B2 B7 B10 37.4(3) . . . . ?
B6 B2 B7 B10 -99.2(3) . . . . ?
B3 B2 B7 B10 -0.4(3) . . . . ?
B1 B2 B7 B10 -62.3(3) . . . . ?
N2 B2 B7 B6 -108.3(4) . . . . ?
B8 B2 B7 B6 136.6(3) . . . . ?
B3 B2 B7 B6 98.8(3) . . . . ?
B1 B2 B7 B6 36.9(3) . . . . ?
B5 B6 B7 C1 32.5(3) . . . . ?
B1 B6 B7 C1 96.0(3) . . . . ?
B2 B6 B7 C1 134.3(3) . . . . ?
C1 B6 B7 B8 -95.4(3) . . . . ?
B5 B6 B7 B8 -62.9(3) . . . . ?
B1 B6 B7 B8 0.6(4) . . . . ?
B2 B6 B7 B8 38.9(3) . . . . ?
C1 B6 B7 B10 -31.9(3) . . . . ?
B5 B6 B7 B10 0.6(4) . . . . ?
B1 B6 B7 B10 64.0(3) . . . . ?
B2 B6 B7 B10 102.3(3) . . . . ?
C1 B6 B7 B2 -134.3(3) . . . . ?
B5 B6 B7 B2 -101.8(3) . . . . ?
B1 B6 B7 B2 -38.3(2) . . . . ?
B9 C2 B8 B7 4.1(4) . . . . ?
B3 C2 B8 B7 -102.5(3) . . . . ?
B10 C2 B8 B7 40.1(3) . . . . ?
B4 C2 B8 B7 -65.9(4) . . . . ?
B9 C2 B8 B10 -36.0(3) . . . . ?
B3 C2 B8 B10 -142.6(3) . . . . ?
B4 C2 B8 B10 -106.0(3) . . . . ?
B9 C2 B8 B2 67.0(4) . . . . ?
B3 C2 B8 B2 -39.6(3) . . . . ?
B10 C2 B8 B2 103.0(3) . . . . ?
B4 C2 B8 B2 -3.0(4) . . . . ?
B9 C2 B8 B3 106.6(3) . . . . ?
B10 C2 B8 B3 142.6(3) . . . . ?
B4 C2 B8 B3 36.6(3) . . . . ?
C1 B7 B8 C2 -0.1(3) . . . . ?
B10 B7 B8 C2 -39.5(3) . . . . ?
B2 B7 B8 C2 99.0(3) . . . . ?
B6 B7 B8 C2 60.2(3) . . . . ?
C1 B7 B8 B10 39.4(3) . . . . ?
B2 B7 B8 B10 138.5(3) . . . . ?
B6 B7 B8 B10 99.7(3) . . . . ?
C1 B7 B8 B2 -99.1(3) . . . . ?
B10 B7 B8 B2 -138.5(3) . . . . ?
B6 B7 B8 B2 -38.8(2) . . . . ?
C1 B7 B8 B3 -60.8(3) . . . . ?
B10 B7 B8 B3 -100.2(3) . . . . ?
B2 B7 B8 B3 38.3(2) . . . . ?
B6 B7 B8 B3 -0.4(4) . . . . ?
N2 B2 B8 C2 147.8(3) . . . . ?
B7 B2 B8 C2 -98.8(3) . . . . ?
B6 B2 B8 C2 -60.6(3) . . . . ?
B3 B2 B8 C2 38.5(3) . . . . ?
B1 B2 B8 C2 1.6(4) . . . . ?
N2 B2 B8 B7 -113.4(4) . . . . ?
B6 B2 B8 B7 38.3(3) . . . . ?
B3 B2 B8 B7 137.3(3) . . . . ?
B1 B2 B8 B7 100.4(3) . . . . ?
N2 B2 B8 B10 -150.6(3) . . . . ?
B7 B2 B8 B10 -37.3(3) . . . . ?
B6 B2 B8 B10 1.0(4) . . . . ?
B3 B2 B8 B10 100.0(3) . . . . ?
B1 B2 B8 B10 63.1(4) . . . . ?
N2 B2 B8 B3 109.4(4) . . . . ?
B7 B2 B8 B3 -137.3(3) . . . . ?
B6 B2 B8 B3 -99.0(3) . . . . ?
B1 B2 B8 B3 -36.9(2) . . . . ?
B1 B3 B8 C2 -96.3(3) . . . . ?
B4 B3 B8 C2 -32.7(3) . . . . ?
B2 B3 B8 C2 -134.9(3) . . . . ?
C2 B3 B8 B7 96.4(3) . . . . ?
B1 B3 B8 B7 0.1(3) . . . . ?
B4 B3 B8 B7 63.7(3) . . . . ?
B2 B3 B8 B7 -38.5(2) . . . . ?
C2 B3 B8 B10 33.0(3) . . . . ?
B1 B3 B8 B10 -63.3(3) . . . . ?
B4 B3 B8 B10 0.3(4) . . . . ?
B2 B3 B8 B10 -101.9(3) . . . . ?
C2 B3 B8 B2 134.9(3) . . . . ?
B1 B3 B8 B2 38.6(2) . . . . ?
B4 B3 B8 B2 102.2(3) . . . . ?
B10 C1 B9 C2 42.3(3) . . . . ?
B6 C1 B9 C2 -64.8(4) . . . . ?
B5 C1 B9 C2 -101.0(3) . . . . ?
B7 C1 B9 C2 6.1(4) . . . . ?
B10 C1 B9 B5 143.3(3) . . . . ?
B6 C1 B9 B5 36.2(3) . . . . ?
B7 C1 B9 B5 107.1(3) . . . . ?
B10 C1 B9 B4 102.9(3) . . . . ?
B6 C1 B9 B4 -4.2(4) . . . . ?
B5 C1 B9 B4 -40.4(3) . . . . ?
B7 C1 B9 B4 66.7(4) . . . . ?
B6 C1 B9 B10 -107.1(3) . . . . ?
B5 C1 B9 B10 -143.3(3) . . . . ?
B7 C1 B9 B10 -36.2(3) . . . . ?
B3 C2 B9 C1 64.7(4) . . . . ?
B10 C2 B9 C1 -41.8(3) . . . . ?
B8 C2 B9 C1 -6.1(4) . . . . ?
B4 C2 B9 C1 101.5(3) . . . . ?
B3 C2 B9 B5 3.6(4) . . . . ?
B10 C2 B9 B5 -102.9(3) . . . . ?
B8 C2 B9 B5 -67.2(4) . . . . ?
B4 C2 B9 B5 40.4(3) . . . . ?
B3 C2 B9 B4 -36.8(3) . . . . ?
B10 C2 B9 B4 -143.3(3) . . . . ?
B8 C2 B9 B4 -107.6(3) . . . . ?
B3 C2 B9 B10 106.5(3) . . . . ?
B8 C2 B9 B10 35.7(3) . . . . ?
B4 C2 B9 B10 143.3(3) . . . . ?
B4 B5 B9 C1 -133.7(3) . . . . ?
B1 B5 B9 C1 -95.9(3) . . . . ?
B6 B5 B9 C1 -32.1(3) . . . . ?
C1 B5 B9 C2 93.6(3) . . . . ?
B4 B5 B9 C2 -40.1(3) . . . . ?
B1 B5 B9 C2 -2.3(4) . . . . ?
B6 B5 B9 C2 61.5(4) . . . . ?
C1 B5 B9 B4 133.7(3) . . . . ?
B1 B5 B9 B4 37.8(3) . . . . ?
B6 B5 B9 B4 101.5(3) . . . . ?
C1 B5 B9 B10 32.3(3) . . . . ?
B4 B5 B9 B10 -101.4(3) . . . . ?
B1 B5 B9 B10 -63.6(4) . . . . ?
B6 B5 B9 B10 0.1(4) . . . . ?
C2 B4 B9 C1 -93.3(3) . . . . ?
B5 B4 B9 C1 40.2(3) . . . . ?
B1 B4 B9 C1 2.6(4) . . . . ?
B3 B4 B9 C1 -60.6(3) . . . . ?
B5 B4 B9 C2 133.5(3) . . . . ?
B1 B4 B9 C2 95.9(3) . . . . ?
B3 B4 B9 C2 32.7(3) . . . . ?
C2 B4 B9 B5 -133.5(3) . . . . ?
B1 B4 B9 B5 -37.6(2) . . . . ?
B3 B4 B9 B5 -100.8(3) . . . . ?
C2 B4 B9 B10 -32.6(3) . . . . ?
B5 B4 B9 B10 100.9(3) . . . . ?
B1 B4 B9 B10 63.3(4) . . . . ?
B3 B4 B9 B10 0.1(4) . . . . ?
B9 C1 B10 C2 -42.1(3) . . . . ?
B6 C1 B10 C2 65.0(4) . . . . ?
B5 C1 B10 C2 -5.9(4) . . . . ?
B7 C1 B10 C2 101.1(3) . . . . ?
B9 C1 B10 B7 -143.2(3) . . . . ?
B6 C1 B10 B7 -36.2(3) . . . . ?
B5 C1 B10 B7 -107.0(3) . . . . ?
B9 C1 B10 B8 -102.5(3) . . . . ?
B6 C1 B10 B8 4.5(4) . . . . ?
B5 C1 B10 B8 -66.4(4) . . . . ?
B7 C1 B10 B8 40.7(3) . . . . ?
B6 C1 B10 B9 107.0(3) . . . . ?
B5 C1 B10 B9 36.2(3) . . . . ?
B7 C1 B10 B9 143.2(3) . . . . ?
B9 C2 B10 C1 42.0(3) . . . . ?
B3 C2 B10 C1 -64.5(3) . . . . ?
B8 C2 B10 C1 -101.3(3) . . . . ?
B4 C2 B10 C1 6.2(4) . . . . ?
B9 C2 B10 B7 103.2(3) . . . . ?
B3 C2 B10 B7 -3.2(4) . . . . ?
B8 C2 B10 B7 -40.0(3) . . . . ?
B4 C2 B10 B7 67.5(3) . . . . ?
B9 C2 B10 B8 143.2(3) . . . . ?
B3 C2 B10 B8 36.8(3) . . . . ?
B4 C2 B10 B8 107.5(3) . . . . ?
B3 C2 B10 B9 -106.4(3) . . . . ?
B8 C2 B10 B9 -143.2(3) . . . . ?
B4 C2 B10 B9 -35.8(3) . . . . ?
B8 B7 B10 C1 133.2(3) . . . . ?
B2 B7 B10 C1 95.7(3) . . . . ?
B6 B7 B10 C1 32.1(3) . . . . ?
C1 B7 B10 C2 -93.6(3) . . . . ?
B8 B7 B10 C2 39.6(3) . . . . ?
B2 B7 B10 C2 2.1(4) . . . . ?
B6 B7 B10 C2 -61.5(4) . . . . ?
C1 B7 B10 B8 -133.2(3) . . . . ?
B2 B7 B10 B8 -37.5(3) . . . . ?
B6 B7 B10 B8 -101.1(3) . . . . ?
C1 B7 B10 B9 -32.5(3) . . . . ?
B8 B7 B10 B9 100.7(3) . . . . ?
B2 B7 B10 B9 63.1(4) . . . . ?
B6 B7 B10 B9 -0.5(4) . . . . ?
C2 B8 B10 C1 93.3(3) . . . . ?
B7 B8 B10 C1 -40.7(3) . . . . ?
B2 B8 B10 C1 -3.2(4) . . . . ?
B3 B8 B10 C1 60.6(4) . . . . ?
B7 B8 B10 C2 -134.0(3) . . . . ?
B2 B8 B10 C2 -96.5(3) . . . . ?
B3 B8 B10 C2 -32.7(3) . . . . ?
C2 B8 B10 B7 134.0(3) . . . . ?
B2 B8 B10 B7 37.5(3) . . . . ?
B3 B8 B10 B7 101.3(3) . . . . ?
C2 B8 B10 B9 32.5(3) . . . . ?
B7 B8 B10 B9 -101.6(3) . . . . ?
B2 B8 B10 B9 -64.0(4) . . . . ?
B3 B8 B10 B9 -0.3(4) . . . . ?
C2 B9 B10 C1 -129.3(3) . . . . ?
B5 B9 B10 C1 -33.0(3) . . . . ?
B4 B9 B10 C1 -96.4(3) . . . . ?
C1 B9 B10 C2 129.3(3) . . . . ?
B5 B9 B10 C2 96.3(3) . . . . ?
B4 B9 B10 C2 32.8(3) . . . . ?
C1 B9 B10 B7 33.2(3) . . . . ?
C2 B9 B10 B7 -96.1(3) . . . . ?
B5 B9 B10 B7 0.2(4) . . . . ?
B4 B9 B10 B7 -63.3(4) . . . . ?
C1 B9 B10 B8 96.5(3) . . . . ?
C2 B9 B10 B8 -32.7(3) . . . . ?
B5 B9 B10 B8 63.6(4) . . . . ?
B4 B9 B10 B8 0.1(4) . . . . ?
C20 O2 B11 O1 6.3(6) . . . . ?
C20 O2 B11 C10 -172.9(4) . . . . ?
C19 O1 B11 O2 3.9(6) . . . . ?
C19 O1 B11 C10 -176.9(5) . . . . ?
C9 C10 B11 O2 -170.3(4) . . . . ?
C5 C10 B11 O2 12.4(6) . . . . ?
C9 C10 B11 O1 10.6(6) . . . . ?
C5 C10 B11 O1 -166.8(4) . . . . ?
C25 O3 B12 O4 -4.0(6) . . . . ?
C25 O3 B12 C18 176.5(5) . . . . ?
C26 O4 B12 O3 -11.8(6) . . . . ?
C26 O4 B12 C18 167.7(4) . . . . ?
C17 C18 B12 O3 174.0(4) . . . . ?
C13 C18 B12 O3 -1.3(7) . . . . ?
C17 C18 B12 O4 -5.5(6) . . . . ?
C13 C18 B12 O4 179.2(4) . . . . ?
