#------------------------------------------------------------------------------
#$Date: 2025-07-30 07:51:54 +0200 (Wed 30 de Jul de 2025) $
#$Revision: 301408 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/91/4519156.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_4519156
loop_
_publ_author_name
'Cao, Hou-ji'
'Chen, Meng'
'Sun, Fangxiang'
'Zhao, Yue'
'Lu, Changsheng'
'Zhang, Xiaolei'
'Shi, Zhuangzhi'
'Yan, Hong'
_publ_section_title
;
 Variable Metal Chelation Modes and Activation Sequence in Pd-Catalyzed
 B--H Poly-arylation of Carboranes
;
_journal_issue                   22
_journal_name_full               'ACS Catalysis'
_journal_page_first              14047
_journal_page_last               14057
_journal_paper_doi               10.1021/acscatal.1c04473
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C45 H55 B10 N O2'
_chemical_formula_sum            'C45 H55 B10 N O2'
_chemical_formula_weight         749.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           16
_space_group_name_Hall           'P 2 2'
_space_group_name_H-M_alt        'P 2 2 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.541(3)
_cell_length_b                   21.748(3)
_cell_length_c                   21.850(3)
_cell_measurement_reflns_used    4698
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.765
_cell_measurement_theta_min      2.315
_cell_volume                     9761(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1395
_diffrn_reflns_av_unetI/netI     0.1218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.436
_diffrn_reflns_theta_min         1.652
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1754 before and 0.0954 after correction. The Ratio of minimum to maximum transmission is 0.8018. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         22548
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                12058
_reflns_number_total             22548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c04473_si_002.cif
_cod_data_source_block           15d
_cod_depositor_comments
;

2025-07-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C90 H110 B20 N2 O4'
_cod_original_formula_weight         1499.99
_cod_original_formula_moiety         '2(C45 H55 B10 N O2)'
_cod_original_formula_units_Z            4
_cod_database_code               4519156
_shelx_shelxl_version_number     2016/6
_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_max   0.994
_shelx_estimated_absorpt_t_min   0.991
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 3(2)
 -2(2)
2. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 H1A-O1A
 0.82 with sigma of 0.001
 H1A-O2A
 2.781 with sigma of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C4A(H4AA,H4AB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C9(H9), C11(H11), C15(H15), C17(H17), C19(H19), C23(H23),
 C25(H25), C27(H27), C31(H31), C33(H33), C35(H35), C39(H39), C41(H41), C43(H43),
  C3A(H3A), C7A(H7AA), C9A(H9AA), C11A(H11B), C15A(H15A), C17A(H17A),
 C19A(H19A), C23A(H23A), C25A(H25A), C27A(H27A), C31A(H31A), C33A(H33A),
 C35A(H35A), C39A(H39A), C41A(H41A), C43A(H43A)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C12A(H12D,H12E,H12F),
 C13A(H13D,H13E,H13F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F), C28A(H28D,
 H28E,H28F), C29A(H29D,H29E,H29F), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F),
 C44A(H44D,H44E,H44F), C45A(H45D,H45E,H45F)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
4.e Boron cage BH refined with riding coordinates:
 C2(H2), B7(H7A), B8(H8), B9(H9A), B10(H10), B11(H11A), C2A(H2A), B7A(H7AB),
 B8A(H8A), B9A(H9AB), B10A(H10A), B11A(H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'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
O1 O 0.1878(2) -0.03185(16) 0.20427(19) 0.0699(11) Uani 1 1 d . . . . .
H1 H 0.192391 0.000776 0.222580 0.105 Uiso 1 1 calc GR . . . .
O2 O 0.1723(2) -0.06571(19) 0.1103(2) 0.0881(14) Uani 1 1 d . . . . .
N1 N 0.1867(2) 0.09251(17) 0.17545(18) 0.0472(10) Uani 1 1 d . . . . .
C1 C 0.22056(18) 0.19795(19) 0.20828(18) 0.0305(9) Uani 1 1 d . . . . .
C2 C 0.26608(19) 0.30335(19) 0.30041(19) 0.0341(10) Uani 1 1 d . . . . .
H2 H 0.283025 0.338669 0.332731 0.041 Uiso 1 1 calc R . . . .
C3 C 0.19732(19) 0.1500(2) 0.16184(19) 0.0348(10) Uani 1 1 d . . . . .
H3 H 0.190422 0.162595 0.121687 0.042 Uiso 1 1 calc R . . . .
C4 C 0.1644(3) 0.0482(2) 0.1273(3) 0.0634(15) Uani 1 1 d . . . . .
H4A H 0.187768 0.056635 0.089603 0.076 Uiso 1 1 calc R . . . .
H4B H 0.118452 0.054845 0.119508 0.076 Uiso 1 1 calc R . . . .
C5 C 0.1753(3) -0.0206(2) 0.1454(3) 0.0580(14) Uani 1 1 d . . . . .
C6 C 0.34545(19) 0.1475(2) 0.20224(19) 0.0366(10) Uani 1 1 d . . . . .
C7 C 0.3340(2) 0.0810(2) 0.1931(2) 0.0438(11) Uani 1 1 d . . . . .
H7 H 0.295059 0.065259 0.208018 0.053 Uiso 1 1 calc R . . . .
C8 C 0.3748(3) 0.0405(2) 0.1649(3) 0.0567(14) Uani 1 1 d . . . . .
C9 C 0.4300(3) 0.0663(3) 0.1446(3) 0.0717(18) Uani 1 1 d . . . . .
H9 H 0.460112 0.041677 0.124409 0.086 Uiso 1 1 calc R . . . .
C10 C 0.4445(2) 0.1302(3) 0.1528(3) 0.0658(16) Uani 1 1 d . . . . .
C11 C 0.4025(2) 0.1709(2) 0.1820(2) 0.0494(12) Uani 1 1 d . . . . .
H11 H 0.413073 0.212092 0.187333 0.059 Uiso 1 1 calc R . . . .
C12 C 0.3594(4) -0.0316(3) 0.1558(4) 0.094(2) Uani 1 1 d . . . . .
H12A H 0.382902 -0.055045 0.185710 0.141 Uiso 1 1 calc GR . . . .
H12B H 0.372546 -0.044078 0.115470 0.141 Uiso 1 1 calc GR . . . .
H12C H 0.313547 -0.038579 0.160651 0.141 Uiso 1 1 calc GR . . . .
C13 C 0.5056(3) 0.1582(4) 0.1318(4) 0.114(3) Uani 1 1 d . . . . .
H13A H 0.501131 0.170785 0.089927 0.171 Uiso 1 1 calc GR . . . .
H13B H 0.540248 0.128721 0.135119 0.171 Uiso 1 1 calc GR . . . .
H13C H 0.515493 0.193364 0.156712 0.171 Uiso 1 1 calc GR . . . .
C14 C 0.29081(19) 0.2653(2) 0.1120(2) 0.0394(11) Uani 1 1 d . . . . .
C15 C 0.3038(2) 0.2121(2) 0.0754(2) 0.0462(12) Uani 1 1 d . . . . .
H15 H 0.299163 0.173117 0.092437 0.055 Uiso 1 1 calc R . . . .
C16 C 0.3230(3) 0.2179(3) 0.0150(2) 0.0618(15) Uani 1 1 d . . . . .
C17 C 0.3307(3) 0.2799(3) -0.0094(3) 0.0702(17) Uani 1 1 d . . . . .
H17 H 0.343746 0.284022 -0.049908 0.084 Uiso 1 1 calc R . . . .
C18 C 0.3192(3) 0.3352(3) 0.0253(2) 0.0613(15) Uani 1 1 d . . . . .
C19 C 0.2989(2) 0.3266(2) 0.0857(2) 0.0473(12) Uani 1 1 d . . . . .
H19 H 0.290187 0.360871 0.109915 0.057 Uiso 1 1 calc R . . . .
C20 C 0.3377(4) 0.1578(3) -0.0229(3) 0.105(3) Uani 1 1 d . . . . .
H20A H 0.350616 0.125474 0.004472 0.158 Uiso 1 1 calc GR . . . .
H20B H 0.372070 0.165739 -0.051516 0.158 Uiso 1 1 calc GR . . . .
H20C H 0.299178 0.145536 -0.044625 0.158 Uiso 1 1 calc GR . . . .
C21 C 0.3271(4) 0.4019(3) -0.0008(3) 0.106(3) Uani 1 1 d . . . . .
H21A H 0.309404 0.430942 0.027811 0.159 Uiso 1 1 calc GR . . . .
H21B H 0.304219 0.405066 -0.038976 0.159 Uiso 1 1 calc GR . . . .
H21C H 0.372400 0.410466 -0.007189 0.159 Uiso 1 1 calc GR . . . .
C22 C 0.13751(19) 0.2970(2) 0.1560(2) 0.0371(10) Uani 1 1 d . . . . .
C23 C 0.1453(2) 0.2956(3) 0.0920(2) 0.0550(14) Uani 1 1 d . . . . .
H23 H 0.182596 0.277298 0.076134 0.066 Uiso 1 1 calc R . . . .
C24 C 0.1013(3) 0.3195(4) 0.0523(2) 0.081(2) Uani 1 1 d . . . . .
C25 C 0.0488(3) 0.3460(4) 0.0771(3) 0.085(2) Uani 1 1 d . . . . .
H25 H 0.018240 0.364216 0.051406 0.101 Uiso 1 1 calc R . . . .
C26 C 0.0385(2) 0.3471(2) 0.1398(2) 0.0529(13) Uani 1 1 d . . . . .
C27 C 0.0829(2) 0.3227(2) 0.1784(2) 0.0404(11) Uani 1 1 d . . . . .
H27 H 0.075717 0.323549 0.220366 0.048 Uiso 1 1 calc R . . . .
C28 C 0.1127(4) 0.3165(6) -0.0166(3) 0.159(5) Uani 1 1 d . . . . .
H28A H 0.128209 0.355631 -0.030837 0.238 Uiso 1 1 calc GR . . . .
H28B H 0.072525 0.306709 -0.036864 0.238 Uiso 1 1 calc GR . . . .
H28C H 0.144425 0.285397 -0.025510 0.238 Uiso 1 1 calc GR . . . .
C29 C -0.0203(2) 0.3748(3) 0.1662(3) 0.081(2) Uani 1 1 d . . . . .
H29A H -0.057794 0.351548 0.153744 0.122 Uiso 1 1 calc GR . . . .
H29B H -0.024477 0.416379 0.152090 0.122 Uiso 1 1 calc GR . . . .
H29C H -0.017113 0.374421 0.210018 0.122 Uiso 1 1 calc GR . . . .
C30 C 0.10334(19) 0.1963(2) 0.2763(2) 0.0362(10) Uani 1 1 d . . . . .
C31 C 0.06538(19) 0.1756(2) 0.2281(2) 0.0430(11) Uani 1 1 d . . . . .
H31 H 0.081480 0.176673 0.188364 0.052 Uiso 1 1 calc R . . . .
C32 C 0.0063(2) 0.1544(2) 0.2389(3) 0.0564(14) Uani 1 1 d . . . . .
C33 C -0.0152(2) 0.1538(3) 0.2979(3) 0.0633(16) Uani 1 1 d . . . . .
H33 H -0.056925 0.138971 0.305198 0.076 Uiso 1 1 calc R . . . .
C34 C 0.0204(2) 0.1734(3) 0.3471(3) 0.0587(14) Uani 1 1 d . . . . .
C35 C 0.0792(2) 0.1947(2) 0.3354(2) 0.0446(11) Uani 1 1 d . . . . .
H35 H 0.104939 0.208892 0.367487 0.054 Uiso 1 1 calc R . . . .
C36 C -0.0338(3) 0.1336(4) 0.1855(3) 0.091(2) Uani 1 1 d . . . . .
H36A H -0.026824 0.160822 0.151515 0.136 Uiso 1 1 calc GR . . . .
H36B H -0.079036 0.134076 0.196566 0.136 Uiso 1 1 calc GR . . . .
H36C H -0.021304 0.092634 0.174194 0.136 Uiso 1 1 calc GR . . . .
C37 C -0.0036(3) 0.1711(4) 0.4126(3) 0.086(2) Uani 1 1 d . . . . .
H37A H -0.015774 0.129763 0.422779 0.128 Uiso 1 1 calc GR . . . .
H37B H -0.040719 0.197636 0.416961 0.128 Uiso 1 1 calc GR . . . .
H37C H 0.030384 0.184628 0.439588 0.128 Uiso 1 1 calc GR . . . .
C38 C 0.2356(2) 0.10253(19) 0.31197(18) 0.0337(10) Uani 1 1 d . . . . .
C39 C 0.1810(2) 0.06781(19) 0.3211(2) 0.0390(10) Uani 1 1 d . . . . .
H39 H 0.141897 0.082669 0.305581 0.047 Uiso 1 1 calc R . . . .
C40 C 0.1795(2) 0.0095(2) 0.3534(2) 0.0470(12) Uani 1 1 d . . . . .
C41 C 0.2337(3) -0.0156(2) 0.3759(2) 0.0506(13) Uani 1 1 d . . . . .
H41 H 0.233153 -0.053093 0.396396 0.061 Uiso 1 1 calc R . . . .
C42 C 0.2885(2) 0.0157(2) 0.3675(2) 0.0444(11) Uani 1 1 d . . . . .
C43 C 0.2883(2) 0.0746(2) 0.33567(19) 0.0374(10) Uani 1 1 d . . . . .
H43 H 0.328016 0.094555 0.331375 0.045 Uiso 1 1 calc R . . . .
C44 C 0.1184(3) -0.0231(3) 0.3650(3) 0.0731(18) Uani 1 1 d . . . . .
H44A H 0.096947 -0.005222 0.399738 0.110 Uiso 1 1 calc GR . . . .
H44B H 0.127442 -0.065668 0.373165 0.110 Uiso 1 1 calc GR . . . .
H44C H 0.090696 -0.019961 0.329753 0.110 Uiso 1 1 calc GR . . . .
C45 C 0.3474(3) -0.0126(3) 0.3918(3) 0.0717(17) Uani 1 1 d . . . . .
H45A H 0.381611 -0.009985 0.361958 0.108 Uiso 1 1 calc GR . . . .
H45B H 0.339008 -0.055046 0.401098 0.108 Uiso 1 1 calc GR . . . .
H45C H 0.360481 0.008448 0.428414 0.108 Uiso 1 1 calc GR . . . .
B2 B 0.2379(2) 0.1730(2) 0.2840(2) 0.0314(10) Uani 1 1 d . . . . .
B3 B 0.2981(2) 0.1962(2) 0.2303(2) 0.0318(10) Uani 1 1 d . . . . .
B4 B 0.2682(2) 0.2605(2) 0.1804(2) 0.0355(11) Uani 1 1 d . . . . .
B5 B 0.1889(2) 0.2760(2) 0.2032(2) 0.0333(11) Uani 1 1 d . . . . .
B6 B 0.1705(2) 0.2221(2) 0.2668(2) 0.0333(11) Uani 1 1 d . . . . .
B7 B 0.2967(2) 0.2277(2) 0.3059(2) 0.0354(11) Uani 1 1 d . . . . .
H7A H 0.333520 0.213773 0.339699 0.042 Uiso 1 1 calc R . . . .
B8 B 0.3142(2) 0.2802(2) 0.2439(2) 0.0353(11) Uani 1 1 d . . . . .
H8 H 0.363274 0.299422 0.237209 0.042 Uiso 1 1 calc R . . . .
B9 B 0.2491(2) 0.3278(2) 0.2277(2) 0.0358(11) Uani 1 1 d . . . . .
H9A H 0.253038 0.375390 0.211203 0.043 Uiso 1 1 calc R . . . .
B10 B 0.1906(2) 0.3045(2) 0.2795(2) 0.0349(11) Uani 1 1 d . . . . .
H10 H 0.155080 0.338472 0.296163 0.042 Uiso 1 1 calc R . . . .
B11 B 0.2202(2) 0.2430(2) 0.3282(2) 0.0357(11) Uani 1 1 d . . . . .
H11A H 0.204896 0.238908 0.376264 0.043 Uiso 1 1 calc R . . . .
O1A O 0.2598(2) 0.4683(2) 0.3274(3) 0.0918(15) Uani 1 1 d D . . . .
H1A H 0.250(3) 0.5035(4) 0.317(2) 0.25(7) Uiso 1 1 d D . . . .
O2A O 0.3219(3) 0.4327(2) 0.3992(3) 0.1081(18) Uani 1 1 d D . . . .
N1A N 0.29351(19) 0.58953(18) 0.33544(19) 0.0500(10) Uani 1 1 d . . . . .
C1A C 0.27741(18) 0.69800(19) 0.29542(18) 0.0302(9) Uani 1 1 d . . . . .
C2A C 0.22644(19) 0.8055(2) 0.20990(19) 0.0350(10) Uani 1 1 d . . . . .
H2A H 0.207438 0.841816 0.179735 0.042 Uiso 1 1 calc R . . . .
C3A C 0.30382(19) 0.6491(2) 0.3393(2) 0.0365(10) Uani 1 1 d . . . . .
H3A H 0.329463 0.662815 0.371640 0.044 Uiso 1 1 calc R . . . .
C4A C 0.3219(3) 0.5460(2) 0.3804(3) 0.0749(18) Uani 1 1 d . . . . .
H4AA H 0.308658 0.558372 0.421198 0.090 Uiso 1 1 calc R . . . .
H4AB H 0.368969 0.548856 0.378420 0.090 Uiso 1 1 calc R . . . .
C5A C 0.3016(3) 0.4773(3) 0.3703(3) 0.0719(18) Uani 1 1 d . . . . .
C6A C 0.1959(2) 0.6056(2) 0.2256(2) 0.0379(10) Uani 1 1 d . . . . .
C7A C 0.1980(2) 0.5804(2) 0.1658(2) 0.0457(12) Uani 1 1 d . . . . .
H7AA H 0.218121 0.603239 0.135173 0.055 Uiso 1 1 calc R . . . .
C8A C 0.1711(3) 0.5226(2) 0.1500(3) 0.0546(13) Uani 1 1 d . . . . .
C9A C 0.1382(2) 0.4887(2) 0.1940(3) 0.0569(15) Uani 1 1 d . . . . .
H9AA H 0.119335 0.451225 0.183796 0.068 Uiso 1 1 calc R . . . .
C10A C 0.1335(2) 0.5114(2) 0.2536(3) 0.0506(13) Uani 1 1 d . . . . .
C11A C 0.1628(2) 0.5694(2) 0.2686(2) 0.0433(11) Uani 1 1 d . . . . .
H11B H 0.159594 0.583565 0.308654 0.052 Uiso 1 1 calc R . . . .
C12A C 0.1767(4) 0.4961(3) 0.0847(3) 0.092(2) Uani 1 1 d . . . . .
H12D H 0.151520 0.520796 0.057030 0.138 Uiso 1 1 calc GR . . . .
H12E H 0.160655 0.454690 0.084316 0.138 Uiso 1 1 calc GR . . . .
H12F H 0.221519 0.496436 0.072180 0.138 Uiso 1 1 calc GR . . . .
C13A C 0.0969(3) 0.4764(3) 0.3014(3) 0.0726(18) Uani 1 1 d . . . . .
H13D H 0.125923 0.465187 0.333910 0.109 Uiso 1 1 calc GR . . . .
H13E H 0.078660 0.439913 0.283504 0.109 Uiso 1 1 calc GR . . . .
H13F H 0.062489 0.501633 0.317309 0.109 Uiso 1 1 calc GR . . . .
C14A C 0.16011(19) 0.69399(19) 0.35881(19) 0.0336(9) Uani 1 1 d . . . . .
C15A C 0.0964(2) 0.6885(2) 0.3483(2) 0.0403(11) Uani 1 1 d . . . . .
H15A H 0.078110 0.704308 0.312659 0.048 Uiso 1 1 calc R . . . .
C16A C 0.0584(2) 0.6591(2) 0.3909(2) 0.0498(13) Uani 1 1 d . . . . .
C17A C 0.0830(2) 0.6366(3) 0.4450(2) 0.0580(14) Uani 1 1 d . . . . .
H17A H 0.055271 0.616440 0.472009 0.070 Uiso 1 1 calc R . . . .
C18A C 0.1443(2) 0.6428(2) 0.4592(2) 0.0498(12) Uani 1 1 d . . . . .
C19A C 0.1818(2) 0.6716(2) 0.4154(2) 0.0427(11) Uani 1 1 d . . . . .
H19A H 0.225733 0.676684 0.424263 0.051 Uiso 1 1 calc R . . . .
C20A C -0.0096(2) 0.6515(3) 0.3773(3) 0.0757(18) Uani 1 1 d . . . . .
H20D H -0.018426 0.666702 0.336936 0.114 Uiso 1 1 calc GR . . . .
H20E H -0.035051 0.674039 0.406578 0.114 Uiso 1 1 calc GR . . . .
H20F H -0.020752 0.608684 0.379458 0.114 Uiso 1 1 calc GR . . . .
C21A C 0.1708(3) 0.6207(4) 0.5200(3) 0.088(2) Uani 1 1 d . . . . .
H21D H 0.216077 0.610530 0.515589 0.133 Uiso 1 1 calc GR . . . .
H21E H 0.147166 0.584931 0.532956 0.133 Uiso 1 1 calc GR . . . .
H21F H 0.166106 0.652622 0.550020 0.133 Uiso 1 1 calc GR . . . .
C22A C 0.2770(2) 0.79532(19) 0.39609(19) 0.0361(10) Uani 1 1 d . . . . .
C23A C 0.2276(2) 0.81911(19) 0.4293(2) 0.0386(10) Uani 1 1 d . . . . .
H23A H 0.186654 0.820055 0.411065 0.046 Uiso 1 1 calc R . . . .
C24A C 0.2326(2) 0.8422(2) 0.4882(2) 0.0463(12) Uani 1 1 d . . . . .
C25A C 0.2893(3) 0.8398(3) 0.5165(2) 0.0590(14) Uani 1 1 d . . . . .
H25A H 0.294110 0.853894 0.556408 0.071 Uiso 1 1 calc R . . . .
C26A C 0.3400(2) 0.8161(3) 0.4853(2) 0.0587(14) Uani 1 1 d . . . . .
C27A C 0.3328(2) 0.7934(2) 0.4265(2) 0.0462(12) Uani 1 1 d . . . . .
H27A H 0.368859 0.775995 0.407430 0.055 Uiso 1 1 calc R . . . .
C28A C 0.1779(3) 0.8699(3) 0.5211(2) 0.0710(17) Uani 1 1 d . . . . .
H28D H 0.177772 0.913532 0.514318 0.106 Uiso 1 1 calc GR . . . .
H28E H 0.182240 0.861802 0.564107 0.106 Uiso 1 1 calc GR . . . .
H28F H 0.137838 0.852612 0.506474 0.106 Uiso 1 1 calc GR . . . .
C29A C 0.4033(3) 0.8135(4) 0.5156(3) 0.107(3) Uani 1 1 d . . . . .
H29D H 0.435613 0.799672 0.486968 0.161 Uiso 1 1 calc GR . . . .
H29E H 0.401215 0.785506 0.549443 0.161 Uiso 1 1 calc GR . . . .
H29F H 0.414701 0.853753 0.530139 0.161 Uiso 1 1 calc GR . . . .
C30A C 0.3969(2) 0.7634(2) 0.2907(2) 0.0373(10) Uani 1 1 d . . . . .
C31A C 0.4237(2) 0.8240(2) 0.2969(2) 0.0457(12) Uani 1 1 d . . . . .
H31A H 0.397794 0.858214 0.289285 0.055 Uiso 1 1 calc R . . . .
C32A C 0.4854(2) 0.8315(3) 0.3134(2) 0.0574(14) Uani 1 1 d . . . . .
C33A C 0.5186(2) 0.7751(3) 0.3238(2) 0.0622(15) Uani 1 1 d . . . . .
H33A H 0.561969 0.778647 0.335328 0.075 Uiso 1 1 calc R . . . .
C34A C 0.4946(2) 0.7145(3) 0.3189(2) 0.0540(13) Uani 1 1 d . . . . .
C35A C 0.4329(2) 0.7091(2) 0.3020(2) 0.0435(11) Uani 1 1 d . . . . .
H35A H 0.413824 0.670588 0.297572 0.052 Uiso 1 1 calc R . . . .
C36A C 0.5134(3) 0.8986(3) 0.3192(4) 0.091(2) Uani 1 1 d . . . . .
H36D H 0.488805 0.925886 0.293615 0.136 Uiso 1 1 calc GR . . . .
H36E H 0.558197 0.898881 0.306634 0.136 Uiso 1 1 calc GR . . . .
H36F H 0.510369 0.911913 0.361019 0.136 Uiso 1 1 calc GR . . . .
C37A C 0.5318(3) 0.6540(3) 0.3294(3) 0.084(2) Uani 1 1 d . . . . .
H37D H 0.502977 0.624159 0.347181 0.127 Uiso 1 1 calc GR . . . .
H37E H 0.567642 0.661249 0.356624 0.127 Uiso 1 1 calc GR . . . .
H37F H 0.547826 0.638887 0.291010 0.127 Uiso 1 1 calc GR . . . .
C38A C 0.3493(2) 0.6484(2) 0.19071(19) 0.0369(10) Uani 1 1 d . . . . .
C39A C 0.3988(2) 0.6727(2) 0.1572(2) 0.0413(11) Uani 1 1 d . . . . .
H39A H 0.403268 0.714930 0.152391 0.050 Uiso 1 1 calc R . . . .
C40A C 0.4422(2) 0.6321(3) 0.1307(2) 0.0537(13) Uani 1 1 d . . . . .
C41A C 0.4358(3) 0.5666(3) 0.1386(3) 0.0655(16) Uani 1 1 d . . . . .
H41A H 0.465897 0.541149 0.119354 0.079 Uiso 1 1 calc R . . . .
C42A C 0.3882(3) 0.5398(2) 0.1726(3) 0.0600(15) Uani 1 1 d . . . . .
C43A C 0.3458(2) 0.5814(2) 0.1980(2) 0.0478(12) Uani 1 1 d . . . . .
H43A H 0.312029 0.565880 0.221710 0.057 Uiso 1 1 calc R . . . .
C44A C 0.4951(3) 0.6597(3) 0.0933(3) 0.088(2) Uani 1 1 d . . . . .
H44D H 0.476440 0.683675 0.060848 0.132 Uiso 1 1 calc GR . . . .
H44E H 0.521579 0.627644 0.076236 0.132 Uiso 1 1 calc GR . . . .
H44F H 0.521509 0.685737 0.118713 0.132 Uiso 1 1 calc GR . . . .
C45A C 0.3828(3) 0.4667(3) 0.1824(4) 0.104(3) Uani 1 1 d . . . . .
H45D H 0.423846 0.451108 0.196607 0.156 Uiso 1 1 calc GR . . . .
H45E H 0.371764 0.447420 0.144292 0.156 Uiso 1 1 calc GR . . . .
H45F H 0.349705 0.458064 0.212155 0.156 Uiso 1 1 calc GR . . . .
B2A B 0.2233(2) 0.6748(2) 0.2393(2) 0.0362(11) Uani 1 1 d . . . . .
B3A B 0.2021(2) 0.7226(2) 0.3070(2) 0.0330(11) Uani 1 1 d . . . . .
B4A B 0.2662(2) 0.7755(2) 0.3270(2) 0.0316(11) Uani 1 1 d . . . . .
B5A B 0.3268(2) 0.7594(2) 0.2726(2) 0.0320(10) Uani 1 1 d . . . . .
B6A B 0.3013(2) 0.6978(2) 0.2183(2) 0.0324(11) Uani 1 1 d . . . . .
B7A B 0.1779(2) 0.7456(2) 0.2320(2) 0.0374(12) Uani 1 1 d . . . . .
H7AB H 0.126515 0.742205 0.218307 0.045 Uiso 1 1 calc R . . . .
B8A B 0.2029(2) 0.8060(2) 0.2842(2) 0.0344(11) Uani 1 1 d . . . . .
H8A H 0.169422 0.839947 0.304176 0.041 Uiso 1 1 calc R . . . .
B9A B 0.2784(2) 0.8287(2) 0.2637(2) 0.0337(11) Uani 1 1 d . . . . .
H9AB H 0.295768 0.876109 0.270111 0.040 Uiso 1 1 calc R . . . .
B10A B 0.2997(2) 0.7817(2) 0.1988(2) 0.0353(11) Uani 1 1 d . . . . .
H10A H 0.332084 0.801001 0.163584 0.042 Uiso 1 1 calc R . . . .
B11A B 0.2374(2) 0.7308(2) 0.1785(2) 0.0370(11) Uani 1 1 d . . . . .
H11C H 0.227502 0.718484 0.130579 0.044 Uiso 1 1 calc R . . . .
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'
B B 0.0013 0.0007 '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
C5 O1 H1 109.5 . . ?
C3 N1 C4 120.5(4) . . ?
C3 C1 B2 118.1(3) . . ?
C3 C1 B3 118.3(3) . . ?
C3 C1 B4 117.7(3) . . ?
C3 C1 B5 118.9(3) . . ?
C3 C1 B6 120.9(3) . . ?
B2 C1 B4 116.2(3) . . ?
B2 C1 B5 114.4(3) . . ?
B3 C1 B2 62.1(3) . . ?
B3 C1 B4 65.9(3) . . ?
B3 C1 B5 112.3(3) . . ?
B3 C1 B6 111.3(3) . . ?
B4 C1 B5 57.6(2) . . ?
B6 C1 B2 61.4(3) . . ?
B6 C1 B4 110.4(3) . . ?
B6 C1 B5 63.1(3) . . ?
B7 C2 H2 119.6 . . ?
B8 C2 H2 120.0 . . ?
B8 C2 B7 63.7(3) . . ?
B8 C2 B9 61.6(3) . . ?
B8 C2 B11 110.9(3) . . ?
B9 C2 H2 116.4 . . ?
B9 C2 B7 115.1(3) . . ?
B9 C2 B11 116.8(3) . . ?
B10 C2 H2 118.3 . . ?
B10 C2 B7 112.0(3) . . ?
B10 C2 B8 111.5(3) . . ?
B10 C2 B9 62.4(3) . . ?
B10 C2 B11 65.7(3) . . ?
B11 C2 H2 118.6 . . ?
B11 C2 B7 57.4(3) . . ?
N1 C3 C1 123.7(4) . . ?
N1 C3 H3 118.2 . . ?
C1 C3 H3 118.2 . . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
N1 C4 C5 113.2(4) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
O1 C5 C4 116.6(4) . . ?
O2 C5 O1 117.2(5) . . ?
O2 C5 C4 126.1(5) . . ?
C7 C6 B3 128.1(4) . . ?
C11 C6 C7 117.5(4) . . ?
C11 C6 B3 114.4(4) . . ?
C6 C7 H7 116.7 . . ?
C8 C7 C6 126.6(4) . . ?
C8 C7 H7 116.7 . . ?
C7 C8 C12 124.3(5) . . ?
C9 C8 C7 113.4(5) . . ?
C9 C8 C12 122.2(5) . . ?
C8 C9 H9 118.6 . . ?
C8 C9 C10 122.8(5) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C13 122.7(5) . . ?
C11 C10 C9 123.1(5) . . ?
C11 C10 C13 114.2(6) . . ?
C6 C11 C10 116.7(5) . . ?
C6 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 119.9(4) . . ?
C15 C14 B4 122.3(4) . . ?
C19 C14 B4 117.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 117.6(5) . . ?
C15 C16 C20 118.7(5) . . ?
C17 C16 C20 123.7(5) . . ?
C16 C17 H17 117.9 . . ?
C18 C17 C16 124.2(5) . . ?
C18 C17 H17 117.9 . . ?
C17 C18 C21 124.3(5) . . ?
C19 C18 C17 115.7(5) . . ?
C19 C18 C21 119.9(5) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 C14 121.7(5) . . ?
C18 C19 H19 119.1 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 B5 125.3(4) . . ?
C27 C22 C23 117.8(4) . . ?
C27 C22 B5 116.7(4) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 C22 123.4(5) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C28 120.9(5) . . ?
C25 C24 C23 116.4(5) . . ?
C25 C24 C28 122.7(5) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(5) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C29 121.5(5) . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 C29 118.1(5) . . ?
C22 C27 C26 120.0(5) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 B6 122.2(4) . . ?
C35 C30 C31 120.0(4) . . ?
C35 C30 B6 117.8(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 118.0(5) . . ?
C31 C32 C36 118.3(5) . . ?
C33 C32 C36 123.7(5) . . ?
C32 C33 H33 117.7 . . ?
C32 C33 C34 124.5(5) . . ?
C34 C33 H33 117.7 . . ?
C33 C34 C37 124.0(5) . . ?
C35 C34 C33 116.6(5) . . ?
C35 C34 C37 119.5(5) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.1(5) . . ?
C34 C35 H35 119.4 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 B2 126.1(4) . . ?
C43 C38 C39 110.7(4) . . ?
C43 C38 B2 122.7(4) . . ?
C38 C39 H39 117.6 . . ?
C38 C39 C40 124.8(4) . . ?
C40 C39 H39 117.6 . . ?
C39 C40 C44 121.8(5) . . ?
C41 C40 C39 121.3(4) . . ?
C41 C40 C44 116.9(5) . . ?
C40 C41 H41 121.8 . . ?
C42 C41 C40 116.5(4) . . ?
C42 C41 H41 121.8 . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 C45 115.8(4) . . ?
C43 C42 C45 123.3(5) . . ?
C38 C43 C42 125.8(4) . . ?
C38 C43 H43 117.1 . . ?
C42 C43 H43 117.1 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C1 B2 B3 55.8(2) . . ?
C1 B2 B6 57.8(2) . . ?
C1 B2 B11 101.3(3) . . ?
C38 B2 C1 128.5(3) . . ?
C38 B2 B3 121.8(4) . . ?
C38 B2 B6 127.7(3) . . ?
C38 B2 B7 123.1(3) . . ?
C38 B2 B11 124.7(3) . . ?
B3 B2 B6 103.3(3) . . ?
B3 B2 B11 104.3(3) . . ?
B6 B2 B11 57.5(3) . . ?
B7 B2 C1 100.5(3) . . ?
B7 B2 B3 60.6(3) . . ?
B7 B2 B6 100.6(3) . . ?
B7 B2 B11 55.5(3) . . ?
C1 B3 B2 62.1(3) . . ?
C1 B3 B4 60.1(3) . . ?
C1 B3 B7 104.1(3) . . ?
C1 B3 B8 101.1(3) . . ?
C6 B3 C1 119.8(4) . . ?
C6 B3 B2 119.9(4) . . ?
C6 B3 B4 118.7(4) . . ?
C6 B3 B7 129.2(4) . . ?
C6 B3 B8 127.6(3) . . ?
B2 B3 B4 111.6(3) . . ?
B2 B3 B7 59.2(3) . . ?
B2 B3 B8 107.2(3) . . ?
B4 B3 B8 54.9(3) . . ?
B7 B3 B4 104.3(3) . . ?
B7 B3 B8 59.0(3) . . ?
C1 B4 B3 54.0(2) . . ?
C1 B4 B9 107.3(3) . . ?
C14 B4 C1 122.5(4) . . ?
C14 B4 B3 120.4(4) . . ?
C14 B4 B5 122.6(4) . . ?
C14 B4 B8 125.8(4) . . ?
C14 B4 B9 123.3(4) . . ?
B5 B4 C1 62.3(3) . . ?
B5 B4 B3 106.5(3) . . ?
B5 B4 B9 58.9(3) . . ?
B8 B4 C1 102.4(3) . . ?
B8 B4 B3 62.6(3) . . ?
B8 B4 B5 103.5(4) . . ?
B8 B4 B9 57.9(3) . . ?
B9 B4 B3 109.6(3) . . ?
C1 B5 B6 55.9(2) . . ?
C22 B5 C1 124.1(4) . . ?
C22 B5 B4 120.4(4) . . ?
C22 B5 B6 123.2(4) . . ?
C22 B5 B9 119.6(4) . . ?
C22 B5 B10 122.4(4) . . ?
B4 B5 C1 60.2(3) . . ?
B4 B5 B6 106.5(3) . . ?
B4 B5 B9 63.4(3) . . ?
B4 B5 B10 108.6(3) . . ?
B9 B5 C1 109.2(3) . . ?
B9 B5 B6 108.6(3) . . ?
B9 B5 B10 58.5(3) . . ?
B10 B5 C1 105.1(3) . . ?
B10 B5 B6 61.5(3) . . ?
C1 B6 B2 60.8(3) . . ?
C1 B6 B5 61.0(3) . . ?
C1 B6 B10 105.8(3) . . ?
C1 B6 B11 107.5(3) . . ?
C30 B6 C1 122.4(4) . . ?
C30 B6 B2 117.2(4) . . ?
C30 B6 B5 121.7(4) . . ?
C30 B6 B10 122.9(4) . . ?
C30 B6 B11 121.9(4) . . ?
B2 B6 B5 112.1(3) . . ?
B2 B6 B10 111.9(3) . . ?
B5 B6 B10 57.2(3) . . ?
B11 B6 B2 62.7(3) . . ?
B11 B6 B5 107.0(3) . . ?
B11 B6 B10 60.4(3) . . ?
C2 B7 B3 107.5(3) . . ?
C2 B7 H7A 123.1 . . ?
C2 B7 B8 55.3(3) . . ?
B2 B7 C2 111.5(3) . . ?
B2 B7 B3 60.2(3) . . ?
B2 B7 H7A 117.9 . . ?
B2 B7 B8 111.1(4) . . ?
B3 B7 H7A 120.3 . . ?
B3 B7 B8 63.0(3) . . ?
B8 B7 H7A 122.7 . . ?
B11 B7 C2 60.1(3) . . ?
B11 B7 B2 64.6(3) . . ?
B11 B7 B3 111.1(3) . . ?
B11 B7 H7A 120.2 . . ?
B11 B7 B8 106.2(4) . . ?
C2 B8 B3 107.8(3) . . ?
C2 B8 B4 110.2(3) . . ?
C2 B8 B7 61.0(3) . . ?
C2 B8 H8 121.9 . . ?
C2 B8 B9 60.6(3) . . ?
B3 B8 H8 120.6 . . ?
B4 B8 B3 62.5(3) . . ?
B4 B8 B7 109.6(3) . . ?
B4 B8 H8 119.2 . . ?
B7 B8 B3 57.9(3) . . ?
B7 B8 H8 121.4 . . ?
B9 B8 B3 114.4(3) . . ?
B9 B8 B4 64.0(3) . . ?
B9 B8 B7 112.1(3) . . ?
B9 B8 H8 117.1 . . ?
C2 B9 B4 103.5(3) . . ?
C2 B9 B5 103.2(3) . . ?
C2 B9 B8 57.8(3) . . ?
C2 B9 H9A 125.6 . . ?
C2 B9 B10 56.1(3) . . ?
B4 B9 H9A 123.4 . . ?
B5 B9 B4 57.8(3) . . ?
B5 B9 H9A 123.8 . . ?
B8 B9 B4 58.2(3) . . ?
B8 B9 B5 102.9(3) . . ?
B8 B9 H9A 125.0 . . ?
B10 B9 B4 106.6(4) . . ?
B10 B9 B5 61.5(3) . . ?
B10 B9 B8 103.3(3) . . ?
B10 B9 H9A 122.8 . . ?
C2 B10 B5 106.1(3) . . ?
C2 B10 B6 103.9(3) . . ?
C2 B10 B9 61.5(3) . . ?
C2 B10 H10 123.6 . . ?
C2 B10 B11 60.1(3) . . ?
B5 B10 B6 61.3(3) . . ?
B5 B10 H10 122.1 . . ?
B5 B10 B11 107.4(3) . . ?
B6 B10 H10 123.3 . . ?
B9 B10 B5 60.1(3) . . ?
B9 B10 B6 109.8(3) . . ?
B9 B10 H10 118.8 . . ?
B9 B10 B11 111.5(3) . . ?
B11 B10 B6 56.7(3) . . ?
B11 B10 H10 121.6 . . ?
C2 B11 B2 109.8(3) . . ?
C2 B11 B6 104.3(3) . . ?
C2 B11 B10 54.3(2) . . ?
C2 B11 H11A 123.6 . . ?
B2 B11 H11A 119.4 . . ?
B6 B11 B2 59.8(3) . . ?
B6 B11 B10 62.9(3) . . ?
B6 B11 H11A 123.0 . . ?
B7 B11 C2 62.5(3) . . ?
B7 B11 B2 59.9(3) . . ?
B7 B11 B6 105.8(4) . . ?
B7 B11 B10 106.9(4) . . ?
B7 B11 H11A 122.0 . . ?
B10 B11 B2 111.7(3) . . ?
B10 B11 H11A 121.5 . . ?
C5A O1A H1A 102.3(8) . . ?
C3A N1A C4A 121.5(4) . . ?
C3A C1A B2A 118.0(3) . . ?
C3A C1A B3A 117.4(3) . . ?
C3A C1A B4A 116.5(3) . . ?
C3A C1A B5A 120.2(3) . . ?
C3A C1A B6A 120.0(3) . . ?
B2A C1A B4A 117.0(3) . . ?
B2A C1A B5A 113.2(3) . . ?
B2A C1A B6A 59.9(3) . . ?
B3A C1A B2A 66.5(3) . . ?
B3A C1A B4A 62.0(3) . . ?
B3A C1A B5A 109.8(3) . . ?
B3A C1A B6A 114.1(3) . . ?
B5A C1A B4A 58.6(2) . . ?
B5A C1A B6A 64.3(3) . . ?
B6A C1A B4A 113.5(3) . . ?
B7A C2A H2A 120.6 . . ?
B7A C2A B11A 59.1(3) . . ?
B8A C2A H2A 118.0 . . ?
B8A C2A B7A 64.4(3) . . ?
B8A C2A B11A 114.3(3) . . ?
B9A C2A H2A 115.7 . . ?
B9A C2A B7A 113.9(3) . . ?
B9A C2A B8A 60.3(3) . . ?
B9A C2A B11A 117.9(3) . . ?
B10A C2A H2A 118.2 . . ?
B10A C2A B7A 110.0(3) . . ?
B10A C2A B8A 114.4(3) . . ?
B10A C2A B9A 66.7(3) . . ?
B10A C2A B11A 62.0(3) . . ?
B11A C2A H2A 118.0 . . ?
N1A C3A C1A 125.9(4) . . ?
N1A C3A H3A 117.0 . . ?
C1A C3A H3A 117.0 . . ?
N1A C4A H4AA 108.7 . . ?
N1A C4A H4AB 108.7 . . ?
N1A C4A C5A 114.3(5) . . ?
H4AA C4A H4AB 107.6 . . ?
C5A C4A H4AA 108.7 . . ?
C5A C4A H4AB 108.7 . . ?
O1A C5A C4A 115.2(5) . . ?
O2A C5A O1A 118.7(6) . . ?
O2A C5A C4A 126.1(6) . . ?
C7A C6A B2A 120.9(4) . . ?
C11A C6A C7A 114.6(4) . . ?
C11A C6A B2A 124.1(4) . . ?
C6A C7A H7AA 118.1 . . ?
C6A C7A C8A 123.8(5) . . ?
C8A C7A H7AA 118.1 . . ?
C7A C8A C12A 121.9(5) . . ?
C9A C8A C7A 119.5(5) . . ?
C9A C8A C12A 118.6(5) . . ?
C8A C9A H9AA 120.2 . . ?
C8A C9A C10A 119.5(4) . . ?
C10A C9A H9AA 120.2 . . ?
C9A C10A C11A 119.6(5) . . ?
C9A C10A C13A 120.4(5) . . ?
C11A C10A C13A 119.9(5) . . ?
C6A C11A C10A 122.9(5) . . ?
C6A C11A H11B 118.6 . . ?
C10A C11A H11B 118.6 . . ?
C8A C12A H12D 109.5 . . ?
C8A C12A H12E 109.5 . . ?
C8A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C10A C13A H13D 109.5 . . ?
C10A C13A H13E 109.5 . . ?
C10A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C15A C14A C19A 115.7(4) . . ?
C15A C14A B3A 117.0(4) . . ?
C19A C14A B3A 127.3(4) . . ?
C14A C15A H15A 120.6 . . ?
C14A C15A C16A 118.9(4) . . ?
C16A C15A H15A 120.6 . . ?
C15A C16A C17A 122.6(4) . . ?
C15A C16A C20A 117.8(5) . . ?
C17A C16A C20A 119.6(5) . . ?
C16A C17A H17A 119.2 . . ?
C18A C17A C16A 121.5(5) . . ?
C18A C17A H17A 119.2 . . ?
C17A C18A C19A 114.9(5) . . ?
C17A C18A C21A 121.6(5) . . ?
C19A C18A C21A 123.5(5) . . ?
C14A C19A H19A 116.8 . . ?
C18A C19A C14A 126.3(4) . . ?
C18A C19A H19A 116.8 . . ?
C16A C20A H20D 109.5 . . ?
C16A C20A H20E 109.5 . . ?
C16A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C23A C22A B4A 120.7(4) . . ?
C27A C22A C23A 113.1(4) . . ?
C27A C22A B4A 126.1(4) . . ?
C22A C23A H23A 117.2 . . ?
C22A C23A C24A 125.5(4) . . ?
C24A C23A H23A 117.2 . . ?
C23A C24A C28A 123.2(5) . . ?
C25A C24A C23A 119.1(5) . . ?
C25A C24A C28A 117.7(5) . . ?
C24A C25A H25A 121.3 . . ?
C24A C25A C26A 117.4(5) . . ?
C26A C25A H25A 121.3 . . ?
C25A C26A C27A 121.6(5) . . ?
C25A C26A C29A 118.3(5) . . ?
C27A C26A C29A 120.1(5) . . ?
C22A C27A C26A 123.1(5) . . ?
C22A C27A H27A 118.5 . . ?
C26A C27A H27A 118.5 . . ?
C24A C28A H28D 109.5 . . ?
C24A C28A H28E 109.5 . . ?
C24A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26A C29A H29D 109.5 . . ?
C26A C29A H29E 109.5 . . ?
C26A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C31A C30A B5A 116.6(4) . . ?
C35A C30A C31A 123.2(4) . . ?
C35A C30A B5A 120.2(4) . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A C30A 120.3(5) . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A C33A 113.3(5) . . ?
C31A C32A C36A 119.0(5) . . ?
C33A C32A C36A 127.7(4) . . ?
C32A C33A H33A 115.6 . . ?
C34A C33A C32A 128.9(4) . . ?
C34A C33A H33A 115.6 . . ?
C33A C34A C37A 128.0(5) . . ?
C35A C34A C33A 115.8(5) . . ?
C35A C34A C37A 116.2(5) . . ?
C30A C35A H35A 120.8 . . ?
C34A C35A C30A 118.4(5) . . ?
C34A C35A H35A 120.8 . . ?
C32A C36A H36D 109.5 . . ?
C32A C36A H36E 109.5 . . ?
C32A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C34A C37A H37D 109.5 . . ?
C34A C37A H37E 109.5 . . ?
C34A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C39A C38A C43A 118.7(4) . . ?
C39A C38A B6A 114.1(4) . . ?
C43A C38A B6A 127.1(4) . . ?
C38A C39A H39A 121.3 . . ?
C38A C39A C40A 117.5(5) . . ?
C40A C39A H39A 121.3 . . ?
C39A C40A C41A 121.4(5) . . ?
C39A C40A C44A 116.4(5) . . ?
C41A C40A C44A 122.2(5) . . ?
C40A C41A H41A 118.1 . . ?
C42A C41A C40A 123.7(5) . . ?
C42A C41A H41A 118.1 . . ?
C41A C42A C43A 113.3(5) . . ?
C41A C42A C45A 123.1(5) . . ?
C43A C42A C45A 123.7(5) . . ?
C38A C43A H43A 117.3 . . ?
C42A C43A C38A 125.4(5) . . ?
C42A C43A H43A 117.3 . . ?
C40A C44A H44D 109.5 . . ?
C40A C44A H44E 109.5 . . ?
C40A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C42A C45A H45D 109.5 . . ?
C42A C45A H45E 109.5 . . ?
C42A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C1A B2A B3A 54.8(2) . . ?
C1A B2A B6A 60.7(3) . . ?
C1A B2A B7A 98.3(3) . . ?
C1A B2A B11A 102.6(3) . . ?
C6A B2A C1A 128.3(4) . . ?
C6A B2A B3A 125.5(4) . . ?
C6A B2A B6A 122.2(4) . . ?
C6A B2A B7A 126.3(4) . . ?
C6A B2A B11A 122.4(4) . . ?
B6A B2A B3A 105.3(3) . . ?
B6A B2A B7A 102.0(4) . . ?
B6A B2A B11A 58.0(3) . . ?
B7A B2A B3A 58.2(3) . . ?
B7A B2A B11A 56.6(3) . . ?
B11A B2A B3A 104.1(3) . . ?
C1A B3A B2A 58.7(3) . . ?
C1A B3A B4A 63.9(3) . . ?
C1A B3A B7A 102.2(3) . . ?
C1A B3A B8A 105.2(3) . . ?
C14A B3A C1A 120.0(4) . . ?
C14A B3A B2A 119.1(4) . . ?
C14A B3A B4A 119.0(4) . . ?
C14A B3A B7A 128.9(4) . . ?
C14A B3A B8A 125.7(4) . . ?
B2A B3A B8A 109.1(3) . . ?
B4A B3A B2A 112.2(3) . . ?
B4A B3A B8A 56.1(3) . . ?
B7A B3A B2A 59.4(3) . . ?
B7A B3A B4A 104.3(3) . . ?
B7A B3A B8A 59.3(3) . . ?
C22A B4A C1A 126.1(3) . . ?
C22A B4A B3A 120.4(3) . . ?
C22A B4A B5A 126.8(4) . . ?
C22A B4A B8A 120.9(4) . . ?
C22A B4A B9A 122.1(4) . . ?
B3A B4A C1A 54.1(2) . . ?
B3A B4A B9A 108.8(3) . . ?
B5A B4A C1A 58.3(2) . . ?
B5A B4A B3A 103.1(3) . . ?
B5A B4A B9A 61.0(3) . . ?
B8A B4A C1A 104.1(3) . . ?
B8A B4A B3A 64.2(3) . . ?
B8A B4A B5A 104.1(3) . . ?
B8A B4A B9A 56.7(3) . . ?
B9A B4A C1A 106.3(3) . . ?
C1A B5A B4A 63.1(3) . . ?
C1A B5A B6A 58.0(2) . . ?
C1A B5A B9A 110.3(3) . . ?
C1A B5A B10A 106.6(3) . . ?
C30A B5A C1A 121.8(4) . . ?
C30A B5A B4A 119.5(4) . . ?
C30A B5A B6A 118.7(4) . . ?
C30A B5A B9A 120.5(4) . . ?
C30A B5A B10A 121.8(4) . . ?
B4A B5A B6A 112.0(3) . . ?
B4A B5A B9A 61.3(3) . . ?
B4A B5A B10A 109.7(3) . . ?
B9A B5A B6A 112.0(3) . . ?
B10A B5A B6A 62.0(3) . . ?
B10A B5A B9A 60.2(3) . . ?
C1A B6A B5A 57.7(3) . . ?
C1A B6A B10A 102.2(3) . . ?
C38A B6A C1A 123.0(4) . . ?
C38A B6A B2A 118.7(4) . . ?
C38A B6A B5A 123.9(3) . . ?
C38A B6A B10A 125.9(4) . . ?
C38A B6A B11A 124.3(4) . . ?
B2A B6A C1A 59.4(3) . . ?
B2A B6A B5A 107.3(3) . . ?
B2A B6A B10A 108.8(3) . . ?
B5A B6A B10A 56.6(3) . . ?
B11A B6A C1A 105.6(3) . . ?
B11A B6A B2A 63.4(3) . . ?
B11A B6A B5A 103.6(3) . . ?
B11A B6A B10A 57.9(3) . . ?
C2A B7A B2A 111.9(3) . . ?
C2A B7A B3A 108.1(3) . . ?
C2A B7A H7AB 122.2 . . ?
C2A B7A B8A 57.4(3) . . ?
C2A B7A B11A 62.4(3) . . ?
B2A B7A H7AB 117.5 . . ?
B2A B7A B8A 114.6(3) . . ?
B3A B7A B2A 62.4(3) . . ?
B3A B7A H7AB 119.9 . . ?
B3A B7A B8A 63.0(3) . . ?
B8A B7A H7AB 119.5 . . ?
B11A B7A B2A 62.2(3) . . ?
B11A B7A B3A 111.9(3) . . ?
B11A B7A H7AB 118.9 . . ?
B11A B7A B8A 111.2(4) . . ?
C2A B8A B3A 104.5(3) . . ?
C2A B8A B4A 107.5(3) . . ?
C2A B8A B7A 58.2(3) . . ?
C2A B8A H8A 124.2 . . ?
B3A B8A H8A 122.5 . . ?
B4A B8A B3A 59.7(3) . . ?
B4A B8A B7A 105.9(3) . . ?
B4A B8A H8A 120.9 . . ?
B7A B8A B3A 57.7(3) . . ?
B7A B8A H8A 123.9 . . ?
B9A B8A C2A 59.0(3) . . ?
B9A B8A B3A 111.2(3) . . ?
B9A B8A B4A 64.3(3) . . ?
B9A B8A B7A 107.7(3) . . ?
B9A B8A H8A 118.9 . . ?
C2A B9A B4A 104.8(3) . . ?
C2A B9A B5A 100.1(3) . . ?
C2A B9A B8A 60.7(3) . . ?
C2A B9A H9AB 125.6 . . ?
C2A B9A B10A 55.2(3) . . ?
B4A B9A H9AB 122.9 . . ?
B5A B9A B4A 57.7(3) . . ?
B5A B9A H9AB 125.9 . . ?
B8A B9A B4A 59.0(3) . . ?
B8A B9A B5A 103.4(3) . . ?
B8A B9A H9AB 122.5 . . ?
B8A B9A B10A 105.4(3) . . ?
B10A B9A B4A 105.7(3) . . ?
B10A B9A B5A 58.8(3) . . ?
B10A B9A H9AB 123.6 . . ?
C2A B10A B5A 104.2(3) . . ?
C2A B10A B6A 107.2(3) . . ?
C2A B10A B9A 58.2(3) . . ?
C2A B10A H10A 123.3 . . ?
C2A B10A B11A 63.8(3) . . ?
B5A B10A B6A 61.4(3) . . ?
B5A B10A B9A 61.0(3) . . ?
B5A B10A H10A 123.3 . . ?
B6A B10A H10A 121.3 . . ?
B9A B10A B6A 112.2(3) . . ?
B9A B10A H10A 118.8 . . ?
B11A B10A B5A 106.7(3) . . ?
B11A B10A B6A 56.9(3) . . ?
B11A B10A B9A 112.4(3) . . ?
B11A B10A H10A 120.4 . . ?
C2A B11A B2A 108.0(3) . . ?
C2A B11A H11C 124.5 . . ?
B2A B11A H11C 120.1 . . ?
B6A B11A C2A 106.3(3) . . ?
B6A B11A B2A 58.6(3) . . ?
B6A B11A B10A 65.2(3) . . ?
B6A B11A H11C 121.2 . . ?
B7A B11A C2A 58.5(3) . . ?
B7A B11A B2A 61.2(3) . . ?
B7A B11A B6A 105.9(4) . . ?
B7A B11A B10A 103.2(4) . . ?
B7A B11A H11C 124.1 . . ?
B10A B11A C2A 54.3(3) . . ?
B10A B11A B2A 110.8(4) . . ?
B10A B11A H11C 122.0 . . ?
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
O1 H1 0.8200 . ?
O1 C5 1.334(6) . ?
O2 C5 1.248(6) . ?
N1 C3 1.304(6) . ?
N1 C4 1.498(6) . ?
C1 C3 1.531(6) . ?
C1 B2 1.778(6) . ?
C1 B3 1.665(6) . ?
C1 B4 1.784(6) . ?
C1 B5 1.820(6) . ?
C1 B6 1.723(6) . ?
C2 H2 1.1000 . ?
C2 B7 1.766(7) . ?
C2 B8 1.661(6) . ?
C2 B9 1.711(7) . ?
C2 B10 1.617(6) . ?
C2 B11 1.726(6) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.564(8) . ?
C6 C7 1.479(6) . ?
C6 C11 1.351(6) . ?
C6 B3 1.563(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(6) . ?
C8 C9 1.339(8) . ?
C8 C12 1.611(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.433(8) . ?
C10 C11 1.390(7) . ?
C10 C13 1.470(8) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.431(7) . ?
C14 C19 1.462(7) . ?
C14 B4 1.569(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(6) . ?
C16 C17 1.459(8) . ?
C16 C20 1.575(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.442(8) . ?
C18 C19 1.397(7) . ?
C18 C21 1.566(8) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.407(6) . ?
C22 C27 1.345(6) . ?
C22 B5 1.546(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.356(7) . ?
C24 C25 1.338(8) . ?
C24 C28 1.526(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(8) . ?
C26 C27 1.352(6) . ?
C26 C29 1.467(7) . ?
C27 H27 0.9300 . ?
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 C31 1.385(6) . ?
C30 C35 1.384(6) . ?
C30 B6 1.504(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.318(6) . ?
C32 C33 1.363(7) . ?
C32 C36 1.498(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(8) . ?
C34 C35 1.319(6) . ?
C34 C37 1.515(8) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.368(6) . ?
C38 C43 1.344(6) . ?
C38 B2 1.649(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.450(6) . ?
C40 C41 1.335(7) . ?
C40 C44 1.465(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.329(7) . ?
C42 C43 1.456(6) . ?
C42 C45 1.459(7) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
B2 B3 1.779(6) . ?
B2 B6 1.788(7) . ?
B2 B7 1.762(7) . ?
B2 B11 1.839(7) . ?
B3 B4 1.878(7) . ?
B3 B7 1.787(7) . ?
B3 B8 1.880(7) . ?
B4 B5 1.735(7) . ?
B4 B8 1.733(7) . ?
B4 B9 1.833(7) . ?
B5 B6 1.857(7) . ?
B5 B9 1.755(7) . ?
B5 B10 1.780(7) . ?
B6 B10 1.859(7) . ?
B6 B11 1.746(7) . ?
B7 H7A 1.1000 . ?
B7 B8 1.809(7) . ?
B7 B11 1.677(7) . ?
B8 H8 1.1000 . ?
B8 B9 1.727(7) . ?
B9 H9A 1.1000 . ?
B9 B10 1.726(7) . ?
B10 H10 1.1000 . ?
B10 B11 1.815(7) . ?
B11 H11A 1.1000 . ?
O1A H1A 0.8200(14) . ?
O1A C5A 1.286(7) . ?
O2A C5A 1.230(6) . ?
N1A C3A 1.316(6) . ?
N1A C4A 1.484(6) . ?
C1A C3A 1.531(6) . ?
C1A B2A 1.731(6) . ?
C1A B3A 1.656(6) . ?
C1A B4A 1.835(6) . ?
C1A B5A 1.750(6) . ?
C1A B6A 1.755(6) . ?
C2A H2A 1.1000 . ?
C2A B7A 1.710(7) . ?
C2A B8A 1.695(7) . ?
C2A B9A 1.666(6) . ?
C2A B10A 1.609(6) . ?
C2A B11A 1.778(7) . ?
C3A H3A 0.9300 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.567(8) . ?
C6A C7A 1.416(6) . ?
C6A C11A 1.403(6) . ?
C6A B2A 1.635(7) . ?
C7A H7AA 0.9300 . ?
C7A C8A 1.416(6) . ?
C8A C9A 1.387(7) . ?
C8A C12A 1.542(7) . ?
C9A H9AA 0.9300 . ?
C9A C10A 1.396(7) . ?
C10A C11A 1.435(6) . ?
C10A C13A 1.495(7) . ?
C11A H11B 0.9300 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A C15A 1.333(6) . ?
C14A C19A 1.401(6) . ?
C14A B3A 1.553(6) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.374(6) . ?
C16A C17A 1.375(7) . ?
C16A C20A 1.437(7) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.304(6) . ?
C18A C19A 1.379(6) . ?
C18A C21A 1.515(7) . ?
C19A H19A 0.9300 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
C22A C23A 1.352(6) . ?
C22A C27A 1.325(6) . ?
C22A B4A 1.586(6) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.386(6) . ?
C24A C25A 1.319(7) . ?
C24A C28A 1.463(7) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.346(7) . ?
C26A C27A 1.384(7) . ?
C26A C29A 1.460(7) . ?
C27A H27A 0.9300 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A C31A 1.436(6) . ?
C30A C35A 1.415(6) . ?
C30A B5A 1.494(6) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.327(6) . ?
C32A C33A 1.421(8) . ?
C32A C36A 1.574(8) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.412(8) . ?
C34A C35A 1.325(6) . ?
C34A C37A 1.537(8) . ?
C35A H35A 0.9300 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C37A H37D 0.9600 . ?
C37A H37E 0.9600 . ?
C37A H37F 0.9600 . ?
C38A C39A 1.359(6) . ?
C38A C43A 1.467(7) . ?
C38A B6A 1.578(6) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.383(6) . ?
C40A C41A 1.442(8) . ?
C40A C44A 1.486(7) . ?
C41A H41A 0.9300 . ?
C41A C42A 1.358(8) . ?
C42A C43A 1.373(6) . ?
C42A C45A 1.607(8) . ?
C43A H43A 0.9300 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
B2A B3A 1.859(7) . ?
B2A B6A 1.741(7) . ?
B2A B7A 1.806(7) . ?
B2A B11A 1.825(7) . ?
B3A B4A 1.803(6) . ?
B3A B7A 1.783(7) . ?
B3A B8A 1.881(7) . ?
B4A B5A 1.755(7) . ?
B4A B8A 1.732(7) . ?
B4A B9A 1.821(7) . ?
B5A B6A 1.865(7) . ?
B5A B9A 1.815(7) . ?
B5A B10A 1.774(7) . ?
B6A B10A 1.876(7) . ?
B6A B11A 1.732(7) . ?
B7A H7AB 1.1000 . ?
B7A B8A 1.814(7) . ?
B7A B11A 1.722(7) . ?
B8A H8A 1.1000 . ?
B8A B9A 1.689(7) . ?
B9A H9AB 1.1000 . ?
B9A B10A 1.801(7) . ?
B10A H10A 1.1000 . ?
B10A B11A 1.749(7) . ?
B11A H11C 1.1000 . ?
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
N1 C4 C5 O1 15.0(7) . . . . ?
N1 C4 C5 O2 -166.2(5) . . . . ?
C1 B2 B3 C6 -110.1(4) . . . . ?
C1 B2 B3 B4 35.3(3) . . . . ?
C1 B2 B3 B7 129.5(3) . . . . ?
C1 B2 B3 B8 93.7(3) . . . . ?
C1 B2 B6 C30 113.7(4) . . . . ?
C1 B2 B6 B5 -34.2(3) . . . . ?
C1 B2 B6 B10 -96.4(3) . . . . ?
C1 B2 B6 B11 -132.5(3) . . . . ?
C1 B2 B7 C2 57.9(4) . . . . ?
C1 B2 B7 B3 -40.5(3) . . . . ?
C1 B2 B7 B8 -1.9(4) . . . . ?
C1 B2 B7 B11 96.6(3) . . . . ?
C1 B2 B11 C2 -55.9(4) . . . . ?
C1 B2 B11 B6 39.5(3) . . . . ?
C1 B2 B11 B7 -95.1(3) . . . . ?
C1 B2 B11 B10 2.4(4) . . . . ?
C1 B3 B4 C14 -110.2(4) . . . . ?
C1 B3 B4 B5 35.4(3) . . . . ?
C1 B3 B4 B8 132.4(4) . . . . ?
C1 B3 B4 B9 97.6(3) . . . . ?
C1 B3 B7 C2 -60.6(4) . . . . ?
C1 B3 B7 B2 44.7(3) . . . . ?
C1 B3 B7 B8 -94.6(3) . . . . ?
C1 B3 B7 B11 3.4(4) . . . . ?
C1 B3 B8 C2 63.3(4) . . . . ?
C1 B3 B8 B4 -40.7(3) . . . . ?
C1 B3 B8 B7 99.9(3) . . . . ?
C1 B3 B8 B9 -1.9(5) . . . . ?
C1 B4 B5 C22 -114.4(4) . . . . ?
C1 B4 B5 B6 32.4(3) . . . . ?
C1 B4 B5 B9 135.3(3) . . . . ?
C1 B4 B5 B10 97.1(3) . . . . ?
C1 B4 B8 C2 -62.5(4) . . . . ?
C1 B4 B8 B3 37.7(3) . . . . ?
C1 B4 B8 B7 2.9(4) . . . . ?
C1 B4 B8 B9 -102.9(3) . . . . ?
C1 B4 B9 C2 56.5(4) . . . . ?
C1 B4 B9 B5 -40.7(3) . . . . ?
C1 B4 B9 B8 93.9(4) . . . . ?
C1 B4 B9 B10 -1.7(4) . . . . ?
C1 B5 B6 C30 -112.2(4) . . . . ?
C1 B5 B6 B2 34.1(3) . . . . ?
C1 B5 B6 B10 136.7(3) . . . . ?
C1 B5 B6 B11 100.9(3) . . . . ?
C1 B5 B9 C2 -57.5(4) . . . . ?
C1 B5 B9 B4 40.2(3) . . . . ?
C1 B5 B9 B8 1.9(4) . . . . ?
C1 B5 B9 B10 -96.4(4) . . . . ?
C1 B5 B10 C2 61.2(4) . . . . ?
C1 B5 B10 B6 -36.0(3) . . . . ?
C1 B5 B10 B9 103.5(3) . . . . ?
C1 B5 B10 B11 -1.8(4) . . . . ?
C1 B6 B10 C2 -62.4(4) . . . . ?
C1 B6 B10 B5 38.6(3) . . . . ?
C1 B6 B10 B9 1.8(4) . . . . ?
C1 B6 B10 B11 -101.4(3) . . . . ?
C1 B6 B11 C2 62.4(4) . . . . ?
C1 B6 B11 B2 -42.4(3) . . . . ?
C1 B6 B11 B7 -2.6(4) . . . . ?
C1 B6 B11 B10 98.6(3) . . . . ?
C2 B7 B8 B3 -139.5(3) . . . . ?
C2 B7 B8 B4 -102.8(4) . . . . ?
C2 B7 B8 B9 -33.8(3) . . . . ?
C2 B7 B11 B2 137.9(3) . . . . ?
C2 B7 B11 B6 98.1(4) . . . . ?
C2 B7 B11 B10 32.2(3) . . . . ?
C2 B8 B9 B4 -135.7(4) . . . . ?
C2 B8 B9 B5 -97.6(4) . . . . ?
C2 B8 B9 B10 -34.3(3) . . . . ?
C2 B9 B10 B5 -132.7(4) . . . . ?
C2 B9 B10 B6 -95.4(4) . . . . ?
C2 B9 B10 B11 -34.4(3) . . . . ?
C2 B10 B11 B2 -99.3(4) . . . . ?
C2 B10 B11 B6 -135.2(4) . . . . ?
C2 B10 B11 B7 -35.6(3) . . . . ?
C3 N1 C4 C5 161.6(5) . . . . ?
C3 C1 B2 C38 3.1(6) . . . . ?
C3 C1 B2 B3 109.0(4) . . . . ?
C3 C1 B2 B6 -111.8(4) . . . . ?
C3 C1 B2 B7 152.2(3) . . . . ?
C3 C1 B2 B11 -151.2(3) . . . . ?
C3 C1 B3 C6 1.6(6) . . . . ?
C3 C1 B3 B2 -108.7(4) . . . . ?
C3 C1 B3 B4 109.7(4) . . . . ?
C3 C1 B3 B7 -151.8(4) . . . . ?
C3 C1 B3 B8 147.7(4) . . . . ?
C3 C1 B4 C14 -4.5(5) . . . . ?
C3 C1 B4 B3 -110.6(4) . . . . ?
C3 C1 B4 B5 108.2(4) . . . . ?
C3 C1 B4 B8 -152.8(3) . . . . ?
C3 C1 B4 B9 147.3(3) . . . . ?
C3 C1 B5 C22 2.4(6) . . . . ?
C3 C1 B5 B4 -106.1(4) . . . . ?
C3 C1 B5 B6 112.2(4) . . . . ?
C3 C1 B5 B9 -147.8(4) . . . . ?
C3 C1 B5 B10 150.9(3) . . . . ?
C3 C1 B6 C30 2.0(6) . . . . ?
C3 C1 B6 B2 107.4(4) . . . . ?
C3 C1 B6 B5 -109.1(4) . . . . ?
C3 C1 B6 B10 -146.0(4) . . . . ?
C3 C1 B6 B11 150.7(4) . . . . ?
C4 N1 C3 C1 -179.5(4) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C6 C7 C8 C12 -179.5(5) . . . . ?
C6 B3 B4 C1 109.8(4) . . . . ?
C6 B3 B4 C14 -0.4(6) . . . . ?
C6 B3 B4 B5 145.2(4) . . . . ?
C6 B3 B4 B8 -117.8(4) . . . . ?
C6 B3 B4 B9 -152.6(3) . . . . ?
C6 B3 B7 C2 149.5(4) . . . . ?
C6 B3 B7 B2 -105.3(5) . . . . ?
C6 B3 B7 B8 115.4(5) . . . . ?
C6 B3 B7 B11 -146.5(4) . . . . ?
C6 B3 B8 C2 -154.5(4) . . . . ?
C6 B3 B8 B4 101.5(5) . . . . ?
C6 B3 B8 B7 -117.9(5) . . . . ?
C6 B3 B8 B9 140.3(4) . . . . ?
C7 C6 C11 C10 1.7(7) . . . . ?
C7 C6 B3 C1 -45.8(6) . . . . ?
C7 C6 B3 B2 27.1(6) . . . . ?
C7 C6 B3 B4 -115.9(5) . . . . ?
C7 C6 B3 B7 100.1(5) . . . . ?
C7 C6 B3 B8 178.0(4) . . . . ?
C7 C8 C9 C10 0.8(9) . . . . ?
C8 C9 C10 C11 -0.5(10) . . . . ?
C8 C9 C10 C13 178.6(7) . . . . ?
C9 C10 C11 C6 -0.9(9) . . . . ?
C11 C6 C7 C8 -1.4(7) . . . . ?
C11 C6 B3 C1 131.3(4) . . . . ?
C11 C6 B3 B2 -155.8(4) . . . . ?
C11 C6 B3 B4 61.2(5) . . . . ?
C11 C6 B3 B7 -82.8(6) . . . . ?
C11 C6 B3 B8 -4.9(6) . . . . ?
C12 C8 C9 C10 -179.6(6) . . . . ?
C13 C10 C11 C6 180.0(6) . . . . ?
C14 C15 C16 C17 1.0(8) . . . . ?
C14 C15 C16 C20 179.1(5) . . . . ?
C14 B4 B5 C1 112.7(5) . . . . ?
C14 B4 B5 C22 -1.7(7) . . . . ?
C14 B4 B5 B6 145.0(4) . . . . ?
C14 B4 B5 B9 -112.0(5) . . . . ?
C14 B4 B5 B10 -150.2(4) . . . . ?
C14 B4 B8 C2 150.7(4) . . . . ?
C14 B4 B8 B3 -109.2(5) . . . . ?
C14 B4 B8 B7 -144.0(4) . . . . ?
C14 B4 B8 B9 110.3(5) . . . . ?
C14 B4 B9 C2 -151.9(4) . . . . ?
C14 B4 B9 B5 110.9(4) . . . . ?
C14 B4 B9 B8 -114.5(4) . . . . ?
C14 B4 B9 B10 149.9(4) . . . . ?
C15 C14 C19 C18 -0.2(7) . . . . ?
C15 C14 B4 C1 -30.9(6) . . . . ?
C15 C14 B4 B3 33.4(6) . . . . ?
C15 C14 B4 B5 -106.6(5) . . . . ?
C15 C14 B4 B8 109.8(5) . . . . ?
C15 C14 B4 B9 -178.3(4) . . . . ?
C15 C16 C17 C18 -0.2(9) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C16 C17 C18 C21 -179.7(7) . . . . ?
C17 C18 C19 C14 0.9(8) . . . . ?
C19 C14 C15 C16 -0.9(7) . . . . ?
C19 C14 B4 C1 149.4(4) . . . . ?
C19 C14 B4 B3 -146.3(4) . . . . ?
C19 C14 B4 B5 73.7(6) . . . . ?
C19 C14 B4 B8 -69.9(6) . . . . ?
C19 C14 B4 B9 2.0(6) . . . . ?
C20 C16 C17 C18 -178.2(6) . . . . ?
C21 C18 C19 C14 179.9(6) . . . . ?
C22 C23 C24 C25 0.8(10) . . . . ?
C22 C23 C24 C28 179.9(7) . . . . ?
C22 B5 B6 C1 111.5(4) . . . . ?
C22 B5 B6 C30 -0.7(6) . . . . ?
C22 B5 B6 B2 145.6(4) . . . . ?
C22 B5 B6 B10 -111.8(4) . . . . ?
C22 B5 B6 B11 -147.6(4) . . . . ?
C22 B5 B9 C2 150.7(4) . . . . ?
C22 B5 B9 B4 -111.5(4) . . . . ?
C22 B5 B9 B8 -149.8(4) . . . . ?
C22 B5 B9 B10 111.9(4) . . . . ?
C22 B5 B10 C2 -149.6(4) . . . . ?
C22 B5 B10 B6 113.1(4) . . . . ?
C22 B5 B10 B9 -107.3(4) . . . . ?
C22 B5 B10 B11 147.4(4) . . . . ?
C23 C22 C27 C26 -1.5(7) . . . . ?
C23 C22 B5 C1 -61.2(6) . . . . ?
C23 C22 B5 B4 11.4(7) . . . . ?
C23 C22 B5 B6 -129.7(5) . . . . ?
C23 C22 B5 B9 86.1(6) . . . . ?
C23 C22 B5 B10 155.5(5) . . . . ?
C23 C24 C25 C26 -2.3(11) . . . . ?
C24 C25 C26 C27 2.0(11) . . . . ?
C24 C25 C26 C29 -178.2(7) . . . . ?
C25 C26 C27 C22 0.0(8) . . . . ?
C27 C22 C23 C24 1.1(8) . . . . ?
C27 C22 B5 C1 123.6(4) . . . . ?
C27 C22 B5 B4 -163.8(4) . . . . ?
C27 C22 B5 B6 55.1(6) . . . . ?
C27 C22 B5 B9 -89.1(5) . . . . ?
C27 C22 B5 B10 -19.7(6) . . . . ?
C28 C24 C25 C26 178.6(8) . . . . ?
C29 C26 C27 C22 -179.8(5) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C30 C31 C32 C36 178.8(5) . . . . ?
C30 B6 B10 C2 149.8(4) . . . . ?
C30 B6 B10 B5 -109.2(4) . . . . ?
C30 B6 B10 B9 -145.9(4) . . . . ?
C30 B6 B10 B11 110.8(5) . . . . ?
C30 B6 B11 C2 -148.6(4) . . . . ?
C30 B6 B11 B2 106.5(4) . . . . ?
C30 B6 B11 B7 146.4(4) . . . . ?
C30 B6 B11 B10 -112.4(5) . . . . ?
C31 C30 C35 C34 0.4(7) . . . . ?
C31 C30 B6 C1 -31.0(6) . . . . ?
C31 C30 B6 B2 -102.1(5) . . . . ?
C31 C30 B6 B5 42.6(6) . . . . ?
C31 C30 B6 B10 111.6(5) . . . . ?
C31 C30 B6 B11 -175.4(4) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
C32 C33 C34 C35 0.6(9) . . . . ?
C32 C33 C34 C37 -178.7(6) . . . . ?
C33 C34 C35 C30 -0.7(8) . . . . ?
C35 C30 C31 C32 -0.1(7) . . . . ?
C35 C30 B6 C1 150.3(4) . . . . ?
C35 C30 B6 B2 79.2(5) . . . . ?
C35 C30 B6 B5 -136.1(4) . . . . ?
C35 C30 B6 B10 -67.1(6) . . . . ?
C35 C30 B6 B11 5.9(6) . . . . ?
C36 C32 C33 C34 -179.1(6) . . . . ?
C37 C34 C35 C30 178.7(5) . . . . ?
C38 C39 C40 C41 -1.5(7) . . . . ?
C38 C39 C40 C44 175.8(5) . . . . ?
C38 B2 B3 C1 117.7(4) . . . . ?
C38 B2 B3 C6 7.6(6) . . . . ?
C38 B2 B3 B4 153.0(4) . . . . ?
C38 B2 B3 B7 -112.8(4) . . . . ?
C38 B2 B3 B8 -148.7(4) . . . . ?
C38 B2 B6 C1 -116.3(5) . . . . ?
C38 B2 B6 C30 -2.6(6) . . . . ?
C38 B2 B6 B5 -150.5(4) . . . . ?
C38 B2 B6 B10 147.3(4) . . . . ?
C38 B2 B6 B11 111.2(5) . . . . ?
C38 B2 B7 C2 -150.8(4) . . . . ?
C38 B2 B7 B3 110.8(4) . . . . ?
C38 B2 B7 B8 149.4(4) . . . . ?
C38 B2 B7 B11 -112.1(4) . . . . ?
C38 B2 B11 C2 148.4(4) . . . . ?
C38 B2 B11 B6 -116.2(4) . . . . ?
C38 B2 B11 B7 109.3(4) . . . . ?
C38 B2 B11 B10 -153.2(4) . . . . ?
C39 C38 C43 C42 -0.5(6) . . . . ?
C39 C38 B2 C1 -69.1(6) . . . . ?
C39 C38 B2 B3 -138.5(4) . . . . ?
C39 C38 B2 B6 6.7(7) . . . . ?
C39 C38 B2 B7 148.1(4) . . . . ?
C39 C38 B2 B11 79.9(5) . . . . ?
C39 C40 C41 C42 0.4(7) . . . . ?
C40 C41 C42 C43 0.5(7) . . . . ?
C40 C41 C42 C45 -179.4(5) . . . . ?
C41 C42 C43 C38 -0.5(7) . . . . ?
C43 C38 C39 C40 1.5(6) . . . . ?
C43 C38 B2 C1 119.2(5) . . . . ?
C43 C38 B2 B3 49.8(6) . . . . ?
C43 C38 B2 B6 -165.0(4) . . . . ?
C43 C38 B2 B7 -23.7(6) . . . . ?
C43 C38 B2 B11 -91.9(5) . . . . ?
C44 C40 C41 C42 -177.1(5) . . . . ?
C45 C42 C43 C38 179.5(5) . . . . ?
B2 C1 C3 N1 3.3(6) . . . . ?
B2 C1 B3 C6 110.3(4) . . . . ?
B2 C1 B3 B4 -141.7(3) . . . . ?
B2 C1 B3 B7 -43.1(3) . . . . ?
B2 C1 B3 B8 -103.7(3) . . . . ?
B2 C1 B4 C14 143.8(4) . . . . ?
B2 C1 B4 B3 37.7(3) . . . . ?
B2 C1 B4 B5 -103.4(4) . . . . ?
B2 C1 B4 B8 -4.5(4) . . . . ?
B2 C1 B4 B9 -64.4(4) . . . . ?
B2 C1 B5 C22 -144.9(4) . . . . ?
B2 C1 B5 B4 106.7(3) . . . . ?
B2 C1 B5 B6 -35.0(3) . . . . ?
B2 C1 B5 B9 64.9(4) . . . . ?
B2 C1 B5 B10 3.6(4) . . . . ?
B2 C1 B6 C30 -105.4(4) . . . . ?
B2 C1 B6 B5 143.5(3) . . . . ?
B2 C1 B6 B10 106.6(3) . . . . ?
B2 C1 B6 B11 43.4(3) . . . . ?
B2 C38 C39 C40 -171.1(4) . . . . ?
B2 C38 C43 C42 172.4(4) . . . . ?
B2 B3 B4 C1 -36.1(3) . . . . ?
B2 B3 B4 C14 -146.3(4) . . . . ?
B2 B3 B4 B5 -0.7(5) . . . . ?
B2 B3 B4 B8 96.3(4) . . . . ?
B2 B3 B4 B9 61.5(4) . . . . ?
B2 B3 B7 C2 -105.3(3) . . . . ?
B2 B3 B7 B8 -139.3(3) . . . . ?
B2 B3 B7 B11 -41.3(3) . . . . ?
B2 B3 B8 C2 -0.7(4) . . . . ?
B2 B3 B8 B4 -104.7(3) . . . . ?
B2 B3 B8 B7 35.9(3) . . . . ?
B2 B3 B8 B9 -65.9(4) . . . . ?
B2 B6 B10 C2 2.0(4) . . . . ?
B2 B6 B10 B5 102.9(4) . . . . ?
B2 B6 B10 B9 66.2(4) . . . . ?
B2 B6 B10 B11 -37.1(3) . . . . ?
B2 B6 B11 C2 104.8(3) . . . . ?
B2 B6 B11 B7 39.9(3) . . . . ?
B2 B6 B11 B10 141.0(3) . . . . ?
B2 B7 B8 C2 102.2(4) . . . . ?
B2 B7 B8 B3 -37.3(3) . . . . ?
B2 B7 B8 B4 -0.6(5) . . . . ?
B2 B7 B8 B9 68.4(4) . . . . ?
B2 B7 B11 C2 -137.9(3) . . . . ?
B2 B7 B11 B6 -39.8(3) . . . . ?
B2 B7 B11 B10 -105.7(4) . . . . ?
B3 C1 C3 N1 75.0(5) . . . . ?
B3 C1 B2 C38 -105.9(5) . . . . ?
B3 C1 B2 B6 139.1(4) . . . . ?
B3 C1 B2 B7 43.2(3) . . . . ?
B3 C1 B2 B11 99.8(3) . . . . ?
B3 C1 B4 C14 106.1(4) . . . . ?
B3 C1 B4 B5 -141.1(3) . . . . ?
B3 C1 B4 B8 -42.2(3) . . . . ?
B3 C1 B4 B9 -102.0(4) . . . . ?
B3 C1 B5 C22 146.7(4) . . . . ?
B3 C1 B5 B4 38.3(3) . . . . ?
B3 C1 B5 B6 -103.4(4) . . . . ?
B3 C1 B5 B9 -3.4(4) . . . . ?
B3 C1 B5 B10 -64.8(4) . . . . ?
B3 C1 B6 C30 -143.8(4) . . . . ?
B3 C1 B6 B2 -38.4(3) . . . . ?
B3 C1 B6 B5 105.1(4) . . . . ?
B3 C1 B6 B10 68.3(4) . . . . ?
B3 C1 B6 B11 5.0(4) . . . . ?
B3 C6 C7 C8 175.6(5) . . . . ?
B3 C6 C11 C10 -175.7(4) . . . . ?
B3 B2 B6 C1 33.8(3) . . . . ?
B3 B2 B6 C30 147.5(4) . . . . ?
B3 B2 B6 B5 -0.4(4) . . . . ?
B3 B2 B6 B10 -62.6(4) . . . . ?
B3 B2 B6 B11 -98.7(3) . . . . ?
B3 B2 B7 C2 98.4(4) . . . . ?
B3 B2 B7 B8 38.6(3) . . . . ?
B3 B2 B7 B11 137.0(4) . . . . ?
B3 B2 B11 C2 1.4(4) . . . . ?
B3 B2 B11 B6 96.8(3) . . . . ?
B3 B2 B11 B7 -37.8(3) . . . . ?
B3 B2 B11 B10 59.7(4) . . . . ?
B3 B4 B5 C1 -32.0(3) . . . . ?
B3 B4 B5 C22 -146.4(4) . . . . ?
B3 B4 B5 B6 0.4(4) . . . . ?
B3 B4 B5 B9 103.3(4) . . . . ?
B3 B4 B5 B10 65.2(4) . . . . ?
B3 B4 B8 C2 -100.2(4) . . . . ?
B3 B4 B8 B7 -34.8(3) . . . . ?
B3 B4 B8 B9 -140.6(3) . . . . ?
B3 B4 B9 C2 -0.6(4) . . . . ?
B3 B4 B9 B5 -97.9(4) . . . . ?
B3 B4 B9 B8 36.8(3) . . . . ?
B3 B4 B9 B10 -58.8(4) . . . . ?
B3 B7 B8 C2 139.5(3) . . . . ?
B3 B7 B8 B4 36.7(3) . . . . ?
B3 B7 B8 B9 105.7(4) . . . . ?
B3 B7 B11 C2 -98.6(4) . . . . ?
B3 B7 B11 B2 39.3(3) . . . . ?
B3 B7 B11 B6 -0.5(5) . . . . ?
B3 B7 B11 B10 -66.4(4) . . . . ?
B3 B8 B9 C2 97.5(4) . . . . ?
B3 B8 B9 B4 -38.2(3) . . . . ?
B3 B8 B9 B5 -0.1(5) . . . . ?
B3 B8 B9 B10 63.3(4) . . . . ?
B4 C1 C3 N1 151.0(4) . . . . ?
B4 C1 B2 C38 -145.0(4) . . . . ?
B4 C1 B2 B3 -39.1(3) . . . . ?
B4 C1 B2 B6 100.0(4) . . . . ?
B4 C1 B2 B7 4.0(4) . . . . ?
B4 C1 B2 B11 60.6(4) . . . . ?
B4 C1 B3 C6 -108.0(4) . . . . ?
B4 C1 B3 B2 141.7(3) . . . . ?
B4 C1 B3 B7 98.6(3) . . . . ?
B4 C1 B3 B8 38.0(3) . . . . ?
B4 C1 B5 C22 108.5(5) . . . . ?
B4 C1 B5 B6 -141.7(3) . . . . ?
B4 C1 B5 B9 -41.7(3) . . . . ?
B4 C1 B5 B10 -103.0(3) . . . . ?
B4 C1 B6 C30 145.0(4) . . . . ?
B4 C1 B6 B2 -109.5(3) . . . . ?
B4 C1 B6 B5 33.9(3) . . . . ?
B4 C1 B6 B10 -2.9(4) . . . . ?
B4 C1 B6 B11 -66.2(4) . . . . ?
B4 C14 C15 C16 179.4(5) . . . . ?
B4 C14 C19 C18 179.6(4) . . . . ?
B4 B3 B7 C2 1.6(4) . . . . ?
B4 B3 B7 B2 106.9(3) . . . . ?
B4 B3 B7 B8 -32.4(3) . . . . ?
B4 B3 B7 B11 65.6(4) . . . . ?
B4 B3 B8 C2 104.0(4) . . . . ?
B4 B3 B8 B7 140.6(3) . . . . ?
B4 B3 B8 B9 38.8(3) . . . . ?
B4 B5 B6 C1 -34.1(3) . . . . ?
B4 B5 B6 C30 -146.3(4) . . . . ?
B4 B5 B6 B2 0.0(5) . . . . ?
B4 B5 B6 B10 102.5(4) . . . . ?
B4 B5 B6 B11 66.8(4) . . . . ?
B4 B5 B9 C2 -97.8(3) . . . . ?
B4 B5 B9 B8 -38.3(3) . . . . ?
B4 B5 B9 B10 -136.6(4) . . . . ?
B4 B5 B10 C2 -1.9(5) . . . . ?
B4 B5 B10 B6 -99.1(4) . . . . ?
B4 B5 B10 B9 40.4(3) . . . . ?
B4 B5 B10 B11 -64.9(4) . . . . ?
B4 B8 B9 C2 135.7(4) . . . . ?
B4 B8 B9 B5 38.1(3) . . . . ?
B4 B8 B9 B10 101.5(4) . . . . ?
B4 B9 B10 C2 95.3(4) . . . . ?
B4 B9 B10 B5 -37.4(3) . . . . ?
B4 B9 B10 B6 -0.1(4) . . . . ?
B4 B9 B10 B11 60.9(4) . . . . ?
B5 C1 C3 N1 -142.8(4) . . . . ?
B5 C1 B2 C38 150.7(4) . . . . ?
B5 C1 B2 B3 -103.4(4) . . . . ?
B5 C1 B2 B6 35.7(3) . . . . ?
B5 C1 B2 B7 -60.3(4) . . . . ?
B5 C1 B2 B11 -3.7(4) . . . . ?
B5 C1 B3 C6 -143.0(4) . . . . ?
B5 C1 B3 B2 106.7(3) . . . . ?
B5 C1 B3 B4 -34.9(3) . . . . ?
B5 C1 B3 B7 63.6(4) . . . . ?
B5 C1 B3 B8 3.1(4) . . . . ?
B5 C1 B4 C14 -112.8(4) . . . . ?
B5 C1 B4 B3 141.1(3) . . . . ?
B5 C1 B4 B8 98.9(4) . . . . ?
B5 C1 B4 B9 39.1(3) . . . . ?
B5 C1 B6 C30 111.1(4) . . . . ?
B5 C1 B6 B2 -143.5(3) . . . . ?
B5 C1 B6 B10 -36.8(3) . . . . ?
B5 C1 B6 B11 -100.1(4) . . . . ?
B5 C22 C23 C24 -174.0(6) . . . . ?
B5 C22 C27 C26 174.1(4) . . . . ?
B5 B4 B8 C2 1.6(5) . . . . ?
B5 B4 B8 B3 101.8(3) . . . . ?
B5 B4 B8 B7 67.0(4) . . . . ?
B5 B4 B8 B9 -38.8(3) . . . . ?
B5 B4 B9 C2 97.3(3) . . . . ?
B5 B4 B9 B8 134.6(4) . . . . ?
B5 B4 B9 B10 39.0(3) . . . . ?
B5 B6 B10 C2 -101.0(3) . . . . ?
B5 B6 B10 B9 -36.7(3) . . . . ?
B5 B6 B10 B11 -140.0(3) . . . . ?
B5 B6 B11 C2 -1.8(4) . . . . ?
B5 B6 B11 B2 -106.6(3) . . . . ?
B5 B6 B11 B7 -66.8(4) . . . . ?
B5 B6 B11 B10 34.4(3) . . . . ?
B5 B9 B10 C2 132.7(4) . . . . ?
B5 B9 B10 B6 37.3(3) . . . . ?
B5 B9 B10 B11 98.2(4) . . . . ?
B5 B10 B11 C2 98.9(4) . . . . ?
B5 B10 B11 B2 -0.4(4) . . . . ?
B5 B10 B11 B6 -36.2(3) . . . . ?
B5 B10 B11 B7 63.3(4) . . . . ?
B6 C1 C3 N1 -68.5(5) . . . . ?
B6 C1 B2 C38 115.0(5) . . . . ?
B6 C1 B2 B3 -139.1(4) . . . . ?
B6 C1 B2 B7 -96.0(3) . . . . ?
B6 C1 B2 B11 -39.4(3) . . . . ?
B6 C1 B3 C6 148.4(4) . . . . ?
B6 C1 B3 B2 38.1(3) . . . . ?
B6 C1 B3 B4 -103.6(4) . . . . ?
B6 C1 B3 B7 -5.0(4) . . . . ?
B6 C1 B3 B8 -65.6(4) . . . . ?
B6 C1 B4 C14 -148.9(4) . . . . ?
B6 C1 B4 B3 104.9(4) . . . . ?
B6 C1 B4 B5 -36.2(3) . . . . ?
B6 C1 B4 B8 62.8(4) . . . . ?
B6 C1 B4 B9 2.9(4) . . . . ?
B6 C1 B5 C22 -109.9(4) . . . . ?
B6 C1 B5 B4 141.7(3) . . . . ?
B6 C1 B5 B9 100.0(4) . . . . ?
B6 C1 B5 B10 38.6(3) . . . . ?
B6 C30 C31 C32 -178.7(5) . . . . ?
B6 C30 C35 C34 179.2(5) . . . . ?
B6 B2 B3 C1 -34.7(3) . . . . ?
B6 B2 B3 C6 -144.8(4) . . . . ?
B6 B2 B3 B4 0.6(4) . . . . ?
B6 B2 B3 B7 94.8(3) . . . . ?
B6 B2 B3 B8 59.0(4) . . . . ?
B6 B2 B7 C2 -1.0(4) . . . . ?
B6 B2 B7 B3 -99.4(3) . . . . ?
B6 B2 B7 B8 -60.8(4) . . . . ?
B6 B2 B7 B11 37.7(3) . . . . ?
B6 B2 B11 C2 -95.4(4) . . . . ?
B6 B2 B11 B7 -134.6(4) . . . . ?
B6 B2 B11 B10 -37.1(3) . . . . ?
B6 B5 B9 C2 1.8(4) . . . . ?
B6 B5 B9 B4 99.6(4) . . . . ?
B6 B5 B9 B8 61.3(4) . . . . ?
B6 B5 B9 B10 -37.0(3) . . . . ?
B6 B5 B10 C2 97.3(4) . . . . ?
B6 B5 B10 B9 139.5(3) . . . . ?
B6 B5 B10 B11 34.3(3) . . . . ?
B6 B10 B11 C2 135.2(4) . . . . ?
B6 B10 B11 B2 35.8(3) . . . . ?
B6 B10 B11 B7 99.5(4) . . . . ?
B7 C2 B8 B3 35.3(3) . . . . ?
B7 C2 B8 B4 101.8(4) . . . . ?
B7 C2 B8 B9 143.7(3) . . . . ?
B7 C2 B9 B4 1.7(4) . . . . ?
B7 C2 B9 B5 61.3(4) . . . . ?
B7 C2 B9 B8 -35.8(3) . . . . ?
B7 C2 B9 B10 102.9(4) . . . . ?
B7 C2 B10 B5 -66.2(4) . . . . ?
B7 C2 B10 B6 -2.5(4) . . . . ?
B7 C2 B10 B9 -107.8(4) . . . . ?
B7 C2 B10 B11 34.8(3) . . . . ?
B7 C2 B11 B2 -38.1(3) . . . . ?
B7 C2 B11 B6 -100.7(4) . . . . ?
B7 C2 B11 B10 -141.0(4) . . . . ?
B7 B2 B3 C1 -129.5(3) . . . . ?
B7 B2 B3 C6 120.4(4) . . . . ?
B7 B2 B3 B4 -94.2(4) . . . . ?
B7 B2 B3 B8 -35.8(3) . . . . ?
B7 B2 B6 C1 95.9(3) . . . . ?
B7 B2 B6 C30 -150.4(4) . . . . ?
B7 B2 B6 B5 61.7(4) . . . . ?
B7 B2 B6 B10 -0.5(4) . . . . ?
B7 B2 B6 B11 -36.7(3) . . . . ?
B7 B2 B11 C2 39.2(3) . . . . ?
B7 B2 B11 B6 134.6(4) . . . . ?
B7 B2 B11 B10 97.5(4) . . . . ?
B7 B3 B4 C1 -98.2(3) . . . . ?
B7 B3 B4 C14 151.6(4) . . . . ?
B7 B3 B4 B5 -62.8(4) . . . . ?
B7 B3 B4 B8 34.2(3) . . . . ?
B7 B3 B4 B9 -0.6(4) . . . . ?
B7 B3 B8 C2 -36.6(3) . . . . ?
B7 B3 B8 B4 -140.6(3) . . . . ?
B7 B3 B8 B9 -101.8(4) . . . . ?
B7 B8 B9 C2 34.0(3) . . . . ?
B7 B8 B9 B4 -101.8(4) . . . . ?
B7 B8 B9 B5 -63.6(4) . . . . ?
B7 B8 B9 B10 -0.3(5) . . . . ?
B8 C2 B7 B2 -101.4(4) . . . . ?
B8 C2 B7 B3 -37.3(3) . . . . ?
B8 C2 B7 B11 -142.1(4) . . . . ?
B8 C2 B9 B4 37.6(3) . . . . ?
B8 C2 B9 B5 97.1(4) . . . . ?
B8 C2 B9 B10 138.7(4) . . . . ?
B8 C2 B10 B5 2.9(5) . . . . ?
B8 C2 B10 B6 66.6(4) . . . . ?
B8 C2 B10 B9 -38.6(4) . . . . ?
B8 C2 B10 B11 104.0(4) . . . . ?
B8 C2 B11 B2 -1.9(4) . . . . ?
B8 C2 B11 B6 -64.5(4) . . . . ?
B8 C2 B11 B7 36.1(4) . . . . ?
B8 C2 B11 B10 -104.9(4) . . . . ?
B8 B3 B4 C1 -132.4(4) . . . . ?
B8 B3 B4 C14 117.4(4) . . . . ?
B8 B3 B4 B5 -97.0(4) . . . . ?
B8 B3 B4 B9 -34.8(3) . . . . ?
B8 B3 B7 C2 34.0(3) . . . . ?
B8 B3 B7 B2 139.3(3) . . . . ?
B8 B3 B7 B11 98.0(4) . . . . ?
B8 B4 B5 C1 -97.0(3) . . . . ?
B8 B4 B5 C22 148.6(4) . . . . ?
B8 B4 B5 B6 -64.6(4) . . . . ?
B8 B4 B5 B9 38.3(3) . . . . ?
B8 B4 B5 B10 0.1(4) . . . . ?
B8 B4 B9 C2 -37.4(3) . . . . ?
B8 B4 B9 B5 -134.6(4) . . . . ?
B8 B4 B9 B10 -95.6(4) . . . . ?
B8 B7 B11 C2 -31.8(3) . . . . ?
B8 B7 B11 B2 106.1(4) . . . . ?
B8 B7 B11 B6 66.3(4) . . . . ?
B8 B7 B11 B10 0.4(4) . . . . ?
B8 B9 B10 C2 35.0(3) . . . . ?
B8 B9 B10 B5 -97.7(4) . . . . ?
B8 B9 B10 B6 -60.4(4) . . . . ?
B8 B9 B10 B11 0.6(5) . . . . ?
B9 C2 B7 B2 -66.4(4) . . . . ?
B9 C2 B7 B3 -2.2(4) . . . . ?
B9 C2 B7 B8 35.1(3) . . . . ?
B9 C2 B7 B11 -107.0(4) . . . . ?
B9 C2 B8 B3 -108.4(4) . . . . ?
B9 C2 B8 B4 -42.0(4) . . . . ?
B9 C2 B8 B7 -143.7(3) . . . . ?
B9 C2 B10 B5 41.5(3) . . . . ?
B9 C2 B10 B6 105.2(3) . . . . ?
B9 C2 B10 B11 142.6(3) . . . . ?
B9 C2 B11 B2 65.9(4) . . . . ?
B9 C2 B11 B6 3.3(5) . . . . ?
B9 C2 B11 B7 104.0(4) . . . . ?
B9 C2 B11 B10 -37.1(3) . . . . ?
B9 B4 B5 C1 -135.3(3) . . . . ?
B9 B4 B5 C22 110.3(4) . . . . ?
B9 B4 B5 B6 -102.9(4) . . . . ?
B9 B4 B5 B10 -38.2(3) . . . . ?
B9 B4 B8 C2 40.4(3) . . . . ?
B9 B4 B8 B3 140.6(3) . . . . ?
B9 B4 B8 B7 105.7(4) . . . . ?
B9 B5 B6 C1 -100.9(3) . . . . ?
B9 B5 B6 C30 146.9(4) . . . . ?
B9 B5 B6 B2 -66.8(4) . . . . ?
B9 B5 B6 B10 35.7(3) . . . . ?
B9 B5 B6 B11 0.0(4) . . . . ?
B9 B5 B10 C2 -42.2(3) . . . . ?
B9 B5 B10 B6 -139.5(3) . . . . ?
B9 B5 B10 B11 -105.3(4) . . . . ?
B9 B10 B11 C2 35.0(3) . . . . ?
B9 B10 B11 B2 -64.4(4) . . . . ?
B9 B10 B11 B6 -100.2(4) . . . . ?
B9 B10 B11 B7 -0.7(5) . . . . ?
B10 C2 B7 B2 2.4(5) . . . . ?
B10 C2 B7 B3 66.6(4) . . . . ?
B10 C2 B7 B8 103.9(4) . . . . ?
B10 C2 B7 B11 -38.2(4) . . . . ?
B10 C2 B8 B3 -69.5(4) . . . . ?
B10 C2 B8 B4 -3.0(5) . . . . ?
B10 C2 B8 B7 -104.8(4) . . . . ?
B10 C2 B8 B9 39.0(4) . . . . ?
B10 C2 B9 B4 -101.1(4) . . . . ?
B10 C2 B9 B5 -41.6(3) . . . . ?
B10 C2 B9 B8 -138.7(4) . . . . ?
B10 C2 B11 B2 103.0(4) . . . . ?
B10 C2 B11 B6 40.4(3) . . . . ?
B10 C2 B11 B7 141.0(4) . . . . ?
B10 B5 B6 C1 -136.7(3) . . . . ?
B10 B5 B6 C30 111.2(4) . . . . ?
B10 B5 B6 B2 -102.6(4) . . . . ?
B10 B5 B6 B11 -35.7(3) . . . . ?
B10 B5 B9 C2 38.8(3) . . . . ?
B10 B5 B9 B4 136.6(4) . . . . ?
B10 B5 B9 B8 98.3(4) . . . . ?
B10 B6 B11 C2 -36.2(3) . . . . ?
B10 B6 B11 B2 -141.0(3) . . . . ?
B10 B6 B11 B7 -101.2(4) . . . . ?
B11 C2 B7 B2 40.6(3) . . . . ?
B11 C2 B7 B3 104.7(4) . . . . ?
B11 C2 B7 B8 142.1(4) . . . . ?
B11 C2 B8 B3 1.6(4) . . . . ?
B11 C2 B8 B4 68.1(4) . . . . ?
B11 C2 B8 B7 -33.7(3) . . . . ?
B11 C2 B8 B9 110.1(4) . . . . ?
B11 C2 B9 B4 -62.8(4) . . . . ?
B11 C2 B9 B5 -3.3(4) . . . . ?
B11 C2 B9 B8 -100.4(4) . . . . ?
B11 C2 B9 B10 38.3(3) . . . . ?
B11 C2 B10 B5 -101.1(4) . . . . ?
B11 C2 B10 B6 -37.4(3) . . . . ?
B11 C2 B10 B9 -142.6(3) . . . . ?
B11 B2 B3 C1 -94.1(3) . . . . ?
B11 B2 B3 C6 155.8(4) . . . . ?
B11 B2 B3 B4 -58.8(4) . . . . ?
B11 B2 B3 B7 35.4(3) . . . . ?
B11 B2 B3 B8 -0.4(4) . . . . ?
B11 B2 B6 C1 132.5(3) . . . . ?
B11 B2 B6 C30 -113.7(4) . . . . ?
B11 B2 B6 B5 98.3(4) . . . . ?
B11 B2 B6 B10 36.1(3) . . . . ?
B11 B2 B7 C2 -38.7(3) . . . . ?
B11 B2 B7 B3 -137.0(4) . . . . ?
B11 B2 B7 B8 -98.5(4) . . . . ?
B11 B6 B10 C2 39.0(3) . . . . ?
B11 B6 B10 B5 140.0(3) . . . . ?
B11 B6 B10 B9 103.3(4) . . . . ?
B11 B7 B8 C2 33.7(3) . . . . ?
B11 B7 B8 B3 -105.8(4) . . . . ?
B11 B7 B8 B4 -69.1(4) . . . . ?
B11 B7 B8 B9 -0.1(5) . . . . ?
N1A C4A C5A O1A -4.7(9) . . . . ?
N1A C4A C5A O2A 175.4(7) . . . . ?
C1A B2A B3A C14A -109.4(4) . . . . ?
C1A B2A B3A B4A 36.4(3) . . . . ?
C1A B2A B3A B7A 130.3(4) . . . . ?
C1A B2A B3A B8A 96.6(3) . . . . ?
C1A B2A B6A C38A 113.4(4) . . . . ?
C1A B2A B6A B5A -33.4(3) . . . . ?
C1A B2A B6A B10A -93.3(3) . . . . ?
C1A B2A B6A B11A -130.2(4) . . . . ?
C1A B2A B7A C2A 60.6(4) . . . . ?
C1A B2A B7A B3A -39.1(3) . . . . ?
C1A B2A B7A B8A -2.3(4) . . . . ?
C1A B2A B7A B11A 99.7(3) . . . . ?
C1A B2A B11A C2A -55.5(4) . . . . ?
C1A B2A B11A B6A 43.0(3) . . . . ?
C1A B2A B11A B7A -91.7(3) . . . . ?
C1A B2A B11A B10A 2.3(4) . . . . ?
C1A B3A B4A C22A -114.8(4) . . . . ?
C1A B3A B4A B5A 33.5(3) . . . . ?
C1A B3A B4A B8A 133.0(3) . . . . ?
C1A B3A B4A B9A 96.9(3) . . . . ?
C1A B3A B7A C2A -64.0(4) . . . . ?
C1A B3A B7A B2A 41.8(3) . . . . ?
C1A B3A B7A B8A -100.6(3) . . . . ?
C1A B3A B7A B11A 2.8(5) . . . . ?
C1A B3A B8A C2A 59.1(4) . . . . ?
C1A B3A B8A B4A -42.9(3) . . . . ?
C1A B3A B8A B7A 95.3(3) . . . . ?
C1A B3A B8A B9A -2.8(5) . . . . ?
C1A B4A B5A C30A -113.1(4) . . . . ?
C1A B4A B5A B6A 32.2(3) . . . . ?
C1A B4A B5A B9A 136.1(3) . . . . ?
C1A B4A B5A B10A 99.1(3) . . . . ?
C1A B4A B8A C2A -59.2(4) . . . . ?
C1A B4A B8A B3A 37.7(3) . . . . ?
C1A B4A B8A B7A 1.9(4) . . . . ?
C1A B4A B8A B9A -100.5(3) . . . . ?
C1A B4A B9A C2A 54.8(4) . . . . ?
C1A B4A B9A B5A -37.9(3) . . . . ?
C1A B4A B9A B8A 96.3(3) . . . . ?
C1A B4A B9A B10A -2.5(4) . . . . ?
C1A B5A B6A C38A -110.6(4) . . . . ?
C1A B5A B6A B2A 34.1(3) . . . . ?
C1A B5A B6A B10A 135.6(3) . . . . ?
C1A B5A B6A B11A 100.1(3) . . . . ?
C1A B5A B9A C2A -59.9(4) . . . . ?
C1A B5A B9A B4A 41.2(3) . . . . ?
C1A B5A B9A B8A 2.1(4) . . . . ?
C1A B5A B9A B10A -98.0(4) . . . . ?
C1A B5A B10A C2A 63.8(4) . . . . ?
C1A B5A B10A B6A -38.3(3) . . . . ?
C1A B5A B10A B9A 104.2(3) . . . . ?
C1A B5A B10A B11A -2.6(4) . . . . ?
C1A B6A B10A C2A -59.8(4) . . . . ?
C1A B6A B10A B5A 37.3(3) . . . . ?
C1A B6A B10A B9A 2.2(4) . . . . ?
C1A B6A B10A B11A -100.9(3) . . . . ?
C1A B6A B11A C2A 58.4(4) . . . . ?
C1A B6A B11A B2A -43.0(3) . . . . ?
C1A B6A B11A B7A -2.7(4) . . . . ?
C1A B6A B11A B10A 94.8(4) . . . . ?
C2A B7A B8A B3A -137.7(3) . . . . ?
C2A B7A B8A B4A -101.0(4) . . . . ?
C2A B7A B8A B9A -33.5(3) . . . . ?
C2A B7A B11A B2A 138.7(3) . . . . ?
C2A B7A B11A B6A 99.7(4) . . . . ?
C2A B7A B11A B10A 32.1(3) . . . . ?
C2A B8A B9A B4A -132.7(3) . . . . ?
C2A B8A B9A B5A -94.2(3) . . . . ?
C2A B8A B9A B10A -33.4(3) . . . . ?
C2A B9A B10A B5A -132.3(4) . . . . ?
C2A B9A B10A B6A -97.0(4) . . . . ?
C2A B9A B10A B11A -35.0(3) . . . . ?
C2A B10A B11A B2A -97.7(4) . . . . ?
C2A B10A B11A B6A -135.5(4) . . . . ?
C2A B10A B11A B7A -33.9(3) . . . . ?
C3A N1A C4A C5A 177.2(5) . . . . ?
C3A C1A B2A C6A -0.7(6) . . . . ?
C3A C1A B2A B3A 109.7(4) . . . . ?
C3A C1A B2A B6A -110.3(4) . . . . ?
C3A C1A B2A B7A 150.6(3) . . . . ?
C3A C1A B2A B11A -151.9(3) . . . . ?
C3A C1A B3A C14A -2.8(6) . . . . ?
C3A C1A B3A B2A -110.6(4) . . . . ?
C3A C1A B3A B4A 107.1(4) . . . . ?
C3A C1A B3A B7A -152.8(3) . . . . ?
C3A C1A B3A B8A 146.1(4) . . . . ?
C3A C1A B4A C22A -4.2(6) . . . . ?
C3A C1A B4A B3A -108.4(4) . . . . ?
C3A C1A B4A B5A 110.7(4) . . . . ?
C3A C1A B4A B8A -151.2(3) . . . . ?
C3A C1A B4A B9A 149.9(3) . . . . ?
C3A C1A B5A C30A 5.1(6) . . . . ?
C3A C1A B5A B4A -104.5(4) . . . . ?
C3A C1A B5A B6A 111.2(4) . . . . ?
C3A C1A B5A B9A -144.9(4) . . . . ?
C3A C1A B5A B10A 151.4(4) . . . . ?
C3A C1A B6A C38A 0.6(6) . . . . ?
C3A C1A B6A B2A 107.0(4) . . . . ?
C3A C1A B6A B5A -111.5(4) . . . . ?
C3A C1A B6A B10A -148.2(3) . . . . ?
C3A C1A B6A B11A 152.1(4) . . . . ?
C4A N1A C3A C1A 179.6(5) . . . . ?
C6A C7A C8A C9A 2.8(7) . . . . ?
C6A C7A C8A C12A -177.7(5) . . . . ?
C6A B2A B3A C1A 115.3(5) . . . . ?
C6A B2A B3A C14A 5.9(6) . . . . ?
C6A B2A B3A B4A 151.7(4) . . . . ?
C6A B2A B3A B7A -114.4(4) . . . . ?
C6A B2A B3A B8A -148.1(4) . . . . ?
C6A B2A B6A C1A -119.1(5) . . . . ?
C6A B2A B6A C38A -5.7(6) . . . . ?
C6A B2A B6A B5A -152.5(4) . . . . ?
C6A B2A B6A B10A 147.7(4) . . . . ?
C6A B2A B6A B11A 110.7(4) . . . . ?
C6A B2A B7A C2A -147.3(4) . . . . ?
C6A B2A B7A B3A 113.0(5) . . . . ?
C6A B2A B7A B8A 149.8(4) . . . . ?
C6A B2A B7A B11A -108.2(5) . . . . ?
C6A B2A B11A C2A 151.2(4) . . . . ?
C6A B2A B11A B6A -110.3(5) . . . . ?
C6A B2A B11A B7A 114.9(4) . . . . ?
C6A B2A B11A B10A -151.1(4) . . . . ?
C7A C6A C11A C10A 0.3(6) . . . . ?
C7A C6A B2A C1A -129.5(5) . . . . ?
C7A C6A B2A B3A 160.4(4) . . . . ?
C7A C6A B2A B6A -53.4(6) . . . . ?
C7A C6A B2A B7A 86.6(6) . . . . ?
C7A C6A B2A B11A 16.7(6) . . . . ?
C7A C8A C9A C10A -1.7(7) . . . . ?
C8A C9A C10A C11A 0.1(7) . . . . ?
C8A C9A C10A C13A 178.4(5) . . . . ?
C9A C10A C11A C6A 0.6(7) . . . . ?
C11A C6A C7A C8A -2.1(7) . . . . ?
C11A C6A B2A C1A 57.7(6) . . . . ?
C11A C6A B2A B3A -12.4(6) . . . . ?
C11A C6A B2A B6A 133.9(4) . . . . ?
C11A C6A B2A B7A -86.2(6) . . . . ?
C11A C6A B2A B11A -156.1(4) . . . . ?
C12A C8A C9A C10A 178.8(5) . . . . ?
C13A C10A C11A C6A -177.7(4) . . . . ?
C14A C15A C16A C17A 1.9(8) . . . . ?
C14A C15A C16A C20A -177.5(5) . . . . ?
C14A B3A B4A C1A 111.5(4) . . . . ?
C14A B3A B4A C22A -3.3(6) . . . . ?
C14A B3A B4A B5A 144.9(4) . . . . ?
C14A B3A B4A B8A -115.6(4) . . . . ?
C14A B3A B4A B9A -151.6(4) . . . . ?
C14A B3A B7A C2A 149.7(4) . . . . ?
C14A B3A B7A B2A -104.5(5) . . . . ?
C14A B3A B7A B8A 113.1(5) . . . . ?
C14A B3A B7A B11A -143.4(4) . . . . ?
C14A B3A B8A C2A -154.4(4) . . . . ?
C14A B3A B8A B4A 103.6(4) . . . . ?
C14A B3A B8A B7A -118.2(4) . . . . ?
C14A B3A B8A B9A 143.7(4) . . . . ?
C15A C14A C19A C18A 2.7(7) . . . . ?
C15A C14A B3A C1A -145.3(4) . . . . ?
C15A C14A B3A B2A -76.7(5) . . . . ?
C15A C14A B3A B4A 139.8(4) . . . . ?
C15A C14A B3A B7A -4.1(7) . . . . ?
C15A C14A B3A B8A 72.7(5) . . . . ?
C15A C16A C17A C18A 1.0(9) . . . . ?
C16A C17A C18A C19A -1.9(8) . . . . ?
C16A C17A C18A C21A 177.1(6) . . . . ?
C17A C18A C19A C14A 0.0(8) . . . . ?
C19A C14A C15A C16A -3.5(6) . . . . ?
C19A C14A B3A C1A 33.0(6) . . . . ?
C19A C14A B3A B2A 101.5(5) . . . . ?
C19A C14A B3A B4A -41.9(6) . . . . ?
C19A C14A B3A B7A 174.1(4) . . . . ?
C19A C14A B3A B8A -109.1(5) . . . . ?
C20A C16A C17A C18A -179.6(6) . . . . ?
C21A C18A C19A C14A -178.9(5) . . . . ?
C22A C23A C24A C25A -2.3(8) . . . . ?
C22A C23A C24A C28A 177.2(5) . . . . ?
C22A B4A B5A C1A 113.8(5) . . . . ?
C22A B4A B5A C30A 0.7(7) . . . . ?
C22A B4A B5A B6A 146.1(4) . . . . ?
C22A B4A B5A B9A -110.1(5) . . . . ?
C22A B4A B5A B10A -147.1(4) . . . . ?
C22A B4A B8A C2A 151.6(4) . . . . ?
C22A B4A B8A B3A -111.5(4) . . . . ?
C22A B4A B8A B7A -147.3(4) . . . . ?
C22A B4A B8A B9A 110.3(4) . . . . ?
C22A B4A B9A C2A -149.8(4) . . . . ?
C22A B4A B9A B5A 117.5(4) . . . . ?
C22A B4A B9A B8A -108.3(4) . . . . ?
C22A B4A B9A B10A 152.9(4) . . . . ?
C23A C22A C27A C26A -2.7(7) . . . . ?
C23A C22A B4A C1A -119.9(5) . . . . ?
C23A C22A B4A B3A -54.2(6) . . . . ?
C23A C22A B4A B5A 165.5(4) . . . . ?
C23A C22A B4A B8A 22.1(6) . . . . ?
C23A C22A B4A B9A 89.8(5) . . . . ?
C23A C24A C25A C26A 1.7(8) . . . . ?
C24A C25A C26A C27A -1.8(9) . . . . ?
C24A C25A C26A C29A 179.4(6) . . . . ?
C25A C26A C27A C22A 2.5(8) . . . . ?
C27A C22A C23A C24A 2.7(7) . . . . ?
C27A C22A B4A C1A 63.0(6) . . . . ?
C27A C22A B4A B3A 128.6(5) . . . . ?
C27A C22A B4A B5A -11.6(7) . . . . ?
C27A C22A B4A B8A -155.1(5) . . . . ?
C27A C22A B4A B9A -87.4(6) . . . . ?
C28A C24A C25A C26A -177.9(5) . . . . ?
C29A C26A C27A C22A -178.7(6) . . . . ?
C30A C31A C32A C33A -0.4(7) . . . . ?
C30A C31A C32A C36A 179.5(5) . . . . ?
C30A B5A B6A C1A 111.5(4) . . . . ?
C30A B5A B6A C38A 0.9(6) . . . . ?
C30A B5A B6A B2A 145.6(4) . . . . ?
C30A B5A B6A B10A -113.0(4) . . . . ?
C30A B5A B6A B11A -148.5(4) . . . . ?
C30A B5A B9A C2A 149.7(4) . . . . ?
C30A B5A B9A B4A -109.2(5) . . . . ?
C30A B5A B9A B8A -148.3(4) . . . . ?
C30A B5A B9A B10A 111.6(4) . . . . ?
C30A B5A B10A C2A -149.9(4) . . . . ?
C30A B5A B10A B6A 108.0(5) . . . . ?
C30A B5A B10A B9A -109.5(5) . . . . ?
C30A B5A B10A B11A 143.7(4) . . . . ?
C31A C30A C35A C34A -0.2(7) . . . . ?
C31A C30A B5A C1A -150.5(4) . . . . ?
C31A C30A B5A B4A -75.6(5) . . . . ?
C31A C30A B5A B6A 141.4(4) . . . . ?
C31A C30A B5A B9A -3.5(6) . . . . ?
C31A C30A B5A B10A 68.3(6) . . . . ?
C31A C32A C33A C34A -0.1(8) . . . . ?
C32A C33A C34A C35A 0.5(8) . . . . ?
C32A C33A C34A C37A 178.9(6) . . . . ?
C33A C34A C35A C30A -0.4(7) . . . . ?
C35A C30A C31A C32A 0.6(7) . . . . ?
C35A C30A B5A C1A 28.4(6) . . . . ?
C35A C30A B5A B4A 103.2(5) . . . . ?
C35A C30A B5A B6A -39.8(6) . . . . ?
C35A C30A B5A B9A 175.3(4) . . . . ?
C35A C30A B5A B10A -112.9(5) . . . . ?
C36A C32A C33A C34A 179.9(6) . . . . ?
C37A C34A C35A C30A -179.0(4) . . . . ?
C38A C39A C40A C41A -0.6(7) . . . . ?
C38A C39A C40A C44A 178.8(5) . . . . ?
C38A B6A B10A C2A 152.6(4) . . . . ?
C38A B6A B10A B5A -110.3(4) . . . . ?
C38A B6A B10A B9A -145.4(4) . . . . ?
C38A B6A B10A B11A 111.5(5) . . . . ?
C38A B6A B11A C2A -150.6(4) . . . . ?
C38A B6A B11A B2A 108.0(5) . . . . ?
C38A B6A B11A B7A 148.3(4) . . . . ?
C38A B6A B11A B10A -114.2(4) . . . . ?
C39A C38A C43A C42A -1.2(7) . . . . ?
C39A C38A B6A C1A -131.0(4) . . . . ?
C39A C38A B6A B2A 158.7(4) . . . . ?
C39A C38A B6A B5A -60.3(5) . . . . ?
C39A C38A B6A B10A 10.3(6) . . . . ?
C39A C38A B6A B11A 82.8(5) . . . . ?
C39A C40A C41A C42A -0.9(9) . . . . ?
C40A C41A C42A C43A 1.1(9) . . . . ?
C40A C41A C42A C45A -178.3(6) . . . . ?
C41A C42A C43A C38A -0.1(8) . . . . ?
C43A C38A C39A C40A 1.5(6) . . . . ?
C43A C38A B6A C1A 48.5(6) . . . . ?
C43A C38A B6A B2A -21.8(6) . . . . ?
C43A C38A B6A B5A 119.2(5) . . . . ?
C43A C38A B6A B10A -170.2(4) . . . . ?
C43A C38A B6A B11A -97.7(6) . . . . ?
C44A C40A C41A C42A 179.8(6) . . . . ?
C45A C42A C43A C38A 179.3(6) . . . . ?
B2A C1A C3A N1A 6.1(6) . . . . ?
B2A C1A B3A C14A 107.8(4) . . . . ?
B2A C1A B3A B4A -142.3(3) . . . . ?
B2A C1A B3A B7A -42.2(3) . . . . ?
B2A C1A B3A B8A -103.3(3) . . . . ?
B2A C1A B4A C22A 143.2(4) . . . . ?
B2A C1A B4A B3A 39.0(3) . . . . ?
B2A C1A B4A B5A -101.9(4) . . . . ?
B2A C1A B4A B8A -3.8(4) . . . . ?
B2A C1A B4A B9A -62.7(4) . . . . ?
B2A C1A B5A C30A -142.0(4) . . . . ?
B2A C1A B5A B4A 108.5(3) . . . . ?
B2A C1A B5A B6A -35.8(3) . . . . ?
B2A C1A B5A B9A 68.0(4) . . . . ?
B2A C1A B5A B10A 4.3(4) . . . . ?
B2A C1A B6A C38A -106.4(4) . . . . ?
B2A C1A B6A B5A 141.5(3) . . . . ?
B2A C1A B6A B10A 104.8(3) . . . . ?
B2A C1A B6A B11A 45.1(3) . . . . ?
B2A C6A C7A C8A -175.5(4) . . . . ?
B2A C6A C11A C10A 173.5(4) . . . . ?
B2A B3A B4A C1A -34.3(3) . . . . ?
B2A B3A B4A C22A -149.1(4) . . . . ?
B2A B3A B4A B5A -0.9(4) . . . . ?
B2A B3A B4A B8A 98.6(4) . . . . ?
B2A B3A B4A B9A 62.6(4) . . . . ?
B2A B3A B7A C2A -105.8(4) . . . . ?
B2A B3A B7A B8A -142.4(3) . . . . ?
B2A B3A B7A B11A -39.0(3) . . . . ?
B2A B3A B8A C2A -2.5(4) . . . . ?
B2A B3A B8A B4A -104.5(3) . . . . ?
B2A B3A B8A B7A 33.8(3) . . . . ?
B2A B3A B8A B9A -64.4(4) . . . . ?
B2A B6A B10A C2A 1.7(4) . . . . ?
B2A B6A B10A B5A 98.8(4) . . . . ?
B2A B6A B10A B9A 63.7(4) . . . . ?
B2A B6A B10A B11A -39.4(3) . . . . ?
B2A B6A B11A C2A 101.4(4) . . . . ?
B2A B6A B11A B7A 40.3(3) . . . . ?
B2A B6A B11A B10A 137.8(4) . . . . ?
B2A B7A B8A C2A 101.3(4) . . . . ?
B2A B7A B8A B3A -36.5(3) . . . . ?
B2A B7A B8A B4A 0.3(5) . . . . ?
B2A B7A B8A B9A 67.8(5) . . . . ?
B2A B7A B11A C2A -138.7(3) . . . . ?
B2A B7A B11A B6A -39.0(3) . . . . ?
B2A B7A B11A B10A -106.7(4) . . . . ?
B3A C1A C3A N1A 82.6(5) . . . . ?
B3A C1A B2A C6A -110.4(5) . . . . ?
B3A C1A B2A B6A 140.0(4) . . . . ?
B3A C1A B2A B7A 40.9(3) . . . . ?
B3A C1A B2A B11A 98.5(3) . . . . ?
B3A C1A B4A C22A 104.2(4) . . . . ?
B3A C1A B4A B5A -140.9(4) . . . . ?
B3A C1A B4A B8A -42.8(3) . . . . ?
B3A C1A B4A B9A -101.7(4) . . . . ?
B3A C1A B5A C30A 145.9(4) . . . . ?
B3A C1A B5A B4A 36.3(3) . . . . ?
B3A C1A B5A B6A -108.0(3) . . . . ?
B3A C1A B5A B9A -4.1(4) . . . . ?
B3A C1A B5A B10A -67.8(4) . . . . ?
B3A C1A B6A C38A -146.6(4) . . . . ?
B3A C1A B6A B2A -40.2(4) . . . . ?
B3A C1A B6A B5A 101.3(4) . . . . ?
B3A C1A B6A B10A 64.6(4) . . . . ?
B3A C1A B6A B11A 4.9(5) . . . . ?
B3A C14A C15A C16A 174.9(4) . . . . ?
B3A C14A C19A C18A -175.5(5) . . . . ?
B3A B2A B6A C1A 33.0(3) . . . . ?
B3A B2A B6A C38A 146.3(4) . . . . ?
B3A B2A B6A B5A -0.5(4) . . . . ?
B3A B2A B6A B10A -60.3(4) . . . . ?
B3A B2A B6A B11A -97.3(4) . . . . ?
B3A B2A B7A C2A 99.7(4) . . . . ?
B3A B2A B7A B8A 36.7(3) . . . . ?
B3A B2A B7A B11A 138.8(4) . . . . ?
B3A B2A B11A C2A 1.0(4) . . . . ?
B3A B2A B11A B6A 99.5(3) . . . . ?
B3A B2A B11A B7A -35.3(3) . . . . ?
B3A B2A B11A B10A 58.7(4) . . . . ?
B3A B4A B5A C1A -31.7(3) . . . . ?
B3A B4A B5A C30A -144.7(4) . . . . ?
B3A B4A B5A B6A 0.6(4) . . . . ?
B3A B4A B5A B9A 104.4(3) . . . . ?
B3A B4A B5A B10A 67.4(4) . . . . ?
B3A B4A B8A C2A -96.9(4) . . . . ?
B3A B4A B8A B7A -35.8(3) . . . . ?
B3A B4A B8A B9A -138.2(3) . . . . ?
B3A B4A B9A C2A -2.1(4) . . . . ?
B3A B4A B9A B5A -94.9(3) . . . . ?
B3A B4A B9A B8A 39.4(3) . . . . ?
B3A B4A B9A B10A -59.5(4) . . . . ?
B3A B7A B8A C2A 137.7(3) . . . . ?
B3A B7A B8A B4A 36.7(3) . . . . ?
B3A B7A B8A B9A 104.3(4) . . . . ?
B3A B7A B11A C2A -99.7(4) . . . . ?
B3A B7A B11A B2A 39.0(3) . . . . ?
B3A B7A B11A B6A 0.0(5) . . . . ?
B3A B7A B11A B10A -67.6(4) . . . . ?
B3A B8A B9A C2A 94.6(4) . . . . ?
B3A B8A B9A B4A -38.1(3) . . . . ?
B3A B8A B9A B5A 0.4(4) . . . . ?
B3A B8A B9A B10A 61.2(4) . . . . ?
B4A C1A C3A N1A 153.2(4) . . . . ?
B4A C1A B2A C6A -147.6(4) . . . . ?
B4A C1A B2A B3A -37.2(3) . . . . ?
B4A C1A B2A B6A 102.8(4) . . . . ?
B4A C1A B2A B7A 3.7(4) . . . . ?
B4A C1A B2A B11A 61.2(4) . . . . ?
B4A C1A B3A C14A -109.9(4) . . . . ?
B4A C1A B3A B2A 142.3(3) . . . . ?
B4A C1A B3A B7A 100.1(3) . . . . ?
B4A C1A B3A B8A 39.0(3) . . . . ?
B4A C1A B5A C30A 109.6(5) . . . . ?
B4A C1A B5A B6A -144.3(3) . . . . ?
B4A C1A B5A B9A -40.4(3) . . . . ?
B4A C1A B5A B10A -104.1(3) . . . . ?
B4A C1A B6A C38A 145.0(4) . . . . ?
B4A C1A B6A B2A -108.7(4) . . . . ?
B4A C1A B6A B5A 32.9(3) . . . . ?
B4A C1A B6A B10A -3.8(4) . . . . ?
B4A C1A B6A B11A -63.5(4) . . . . ?
B4A C22A C23A C24A -174.8(4) . . . . ?
B4A C22A C27A C26A 174.6(5) . . . . ?
B4A B3A B7A C2A 1.9(4) . . . . ?
B4A B3A B7A B2A 107.6(3) . . . . ?
B4A B3A B7A B8A -34.8(3) . . . . ?
B4A B3A B7A B11A 68.7(4) . . . . ?
B4A B3A B8A C2A 102.0(3) . . . . ?
B4A B3A B8A B7A 138.2(3) . . . . ?
B4A B3A B8A B9A 40.1(3) . . . . ?
B4A B5A B6A C1A -34.2(3) . . . . ?
B4A B5A B6A C38A -144.7(4) . . . . ?
B4A B5A B6A B2A -0.1(5) . . . . ?
B4A B5A B6A B10A 101.4(4) . . . . ?
B4A B5A B6A B11A 65.9(4) . . . . ?
B4A B5A B9A C2A -101.2(3) . . . . ?
B4A B5A B9A B8A -39.1(3) . . . . ?
B4A B5A B9A B10A -139.3(3) . . . . ?
B4A B5A B10A C2A -2.9(4) . . . . ?
B4A B5A B10A B6A -105.0(4) . . . . ?
B4A B5A B10A B9A 37.5(3) . . . . ?
B4A B5A B10A B11A -69.3(4) . . . . ?
B4A B8A B9A C2A 132.7(3) . . . . ?
B4A B8A B9A B5A 38.5(3) . . . . ?
B4A B8A B9A B10A 99.3(3) . . . . ?
B4A B9A B10A C2A 97.3(4) . . . . ?
B4A B9A B10A B5A -35.0(3) . . . . ?
B4A B9A B10A B6A 0.3(4) . . . . ?
B4A B9A B10A B11A 62.3(4) . . . . ?
B5A C1A C3A N1A -139.4(4) . . . . ?
B5A C1A B2A C6A 147.2(4) . . . . ?
B5A C1A B2A B3A -102.5(4) . . . . ?
B5A C1A B2A B6A 37.6(3) . . . . ?
B5A C1A B2A B7A -61.5(4) . . . . ?
B5A C1A B2A B11A -4.0(4) . . . . ?
B5A C1A B3A C14A -144.8(4) . . . . ?
B5A C1A B3A B2A 107.4(4) . . . . ?
B5A C1A B3A B4A -34.9(3) . . . . ?
B5A C1A B3A B7A 65.2(4) . . . . ?
B5A C1A B3A B8A 4.1(4) . . . . ?
B5A C1A B4A C22A -114.9(5) . . . . ?
B5A C1A B4A B3A 140.9(4) . . . . ?
B5A C1A B4A B8A 98.1(3) . . . . ?
B5A C1A B4A B9A 39.2(3) . . . . ?
B5A C1A B6A C38A 112.1(4) . . . . ?
B5A C1A B6A B2A -141.5(3) . . . . ?
B5A C1A B6A B10A -36.7(3) . . . . ?
B5A C1A B6A B11A -96.4(3) . . . . ?
B5A C30A C31A C32A 179.4(4) . . . . ?
B5A C30A C35A C34A -178.9(4) . . . . ?
B5A B4A B8A C2A 1.1(4) . . . . ?
B5A B4A B8A B3A 98.0(3) . . . . ?
B5A B4A B8A B7A 62.2(4) . . . . ?
B5A B4A B8A B9A -40.2(3) . . . . ?
B5A B4A B9A C2A 92.8(3) . . . . ?
B5A B4A B9A B8A 134.3(4) . . . . ?
B5A B4A B9A B10A 35.4(3) . . . . ?
B5A B6A B10A C2A -97.1(4) . . . . ?
B5A B6A B10A B9A -35.1(3) . . . . ?
B5A B6A B10A B11A -138.2(4) . . . . ?
B5A B6A B11A C2A -1.4(4) . . . . ?
B5A B6A B11A B2A -102.8(3) . . . . ?
B5A B6A B11A B7A -62.5(4) . . . . ?
B5A B6A B11A B10A 35.0(3) . . . . ?
B5A B9A B10A C2A 132.3(4) . . . . ?
B5A B9A B10A B6A 35.2(3) . . . . ?
B5A B9A B10A B11A 97.3(4) . . . . ?
B5A B10A B11A C2A 97.9(4) . . . . ?
B5A B10A B11A B2A 0.2(4) . . . . ?
B5A B10A B11A B6A -37.7(3) . . . . ?
B5A B10A B11A B7A 64.0(4) . . . . ?
B6A C1A C3A N1A -63.5(6) . . . . ?
B6A C1A B2A C6A 109.6(5) . . . . ?
B6A C1A B2A B3A -140.0(4) . . . . ?
B6A C1A B2A B7A -99.1(3) . . . . ?
B6A C1A B2A B11A -41.6(3) . . . . ?
B6A C1A B3A C14A 145.3(4) . . . . ?
B6A C1A B3A B2A 37.5(3) . . . . ?
B6A C1A B3A B4A -104.8(4) . . . . ?
B6A C1A B3A B7A -4.7(4) . . . . ?
B6A C1A B3A B8A -65.8(4) . . . . ?
B6A C1A B4A C22A -149.9(4) . . . . ?
B6A C1A B4A B3A 105.9(4) . . . . ?
B6A C1A B4A B5A -35.0(3) . . . . ?
B6A C1A B4A B8A 63.1(4) . . . . ?
B6A C1A B4A B9A 4.2(4) . . . . ?
B6A C1A B5A C30A -106.1(4) . . . . ?
B6A C1A B5A B4A 144.3(3) . . . . ?
B6A C1A B5A B9A 103.9(3) . . . . ?
B6A C1A B5A B10A 40.2(3) . . . . ?
B6A C38A C39A C40A -178.9(4) . . . . ?
B6A C38A C43A C42A 179.3(5) . . . . ?
B6A B2A B3A C1A -35.5(3) . . . . ?
B6A B2A B3A C14A -144.9(4) . . . . ?
B6A B2A B3A B4A 0.9(5) . . . . ?
B6A B2A B3A B7A 94.8(4) . . . . ?
B6A B2A B3A B8A 61.1(4) . . . . ?
B6A B2A B7A C2A -1.1(4) . . . . ?
B6A B2A B7A B3A -100.7(3) . . . . ?
B6A B2A B7A B8A -64.0(4) . . . . ?
B6A B2A B7A B11A 38.0(3) . . . . ?
B6A B2A B11A C2A -98.5(4) . . . . ?
B6A B2A B11A B7A -134.8(4) . . . . ?
B6A B2A B11A B10A -40.7(3) . . . . ?
B6A B5A B9A C2A 2.6(4) . . . . ?
B6A B5A B9A B4A 103.8(4) . . . . ?
B6A B5A B9A B8A 64.7(4) . . . . ?
B6A B5A B9A B10A -35.4(3) . . . . ?
B6A B5A B10A C2A 102.1(4) . . . . ?
B6A B5A B10A B9A 142.5(3) . . . . ?
B6A B5A B10A B11A 35.7(3) . . . . ?
B6A B10A B11A C2A 135.5(4) . . . . ?
B6A B10A B11A B2A 37.8(3) . . . . ?
B6A B10A B11A B7A 101.7(4) . . . . ?
B7A C2A B8A B3A 36.0(3) . . . . ?
B7A C2A B8A B4A 98.3(4) . . . . ?
B7A C2A B8A B9A 142.2(4) . . . . ?
B7A C2A B9A B4A 3.5(4) . . . . ?
B7A C2A B9A B5A 62.6(4) . . . . ?
B7A C2A B9A B8A -37.2(3) . . . . ?
B7A C2A B9A B10A 102.6(4) . . . . ?
B7A C2A B10A B5A -66.3(4) . . . . ?
B7A C2A B10A B6A -2.4(4) . . . . ?
B7A C2A B10A B9A -108.2(4) . . . . ?
B7A C2A B10A B11A 35.6(3) . . . . ?
B7A C2A B11A B2A -37.4(3) . . . . ?
B7A C2A B11A B6A -99.0(4) . . . . ?
B7A C2A B11A B10A -140.5(4) . . . . ?
B7A B2A B3A C1A -130.3(4) . . . . ?
B7A B2A B3A C14A 120.3(4) . . . . ?
B7A B2A B3A B4A -93.9(4) . . . . ?
B7A B2A B3A B8A -33.7(3) . . . . ?
B7A B2A B6A C1A 92.9(3) . . . . ?
B7A B2A B6A C38A -153.7(4) . . . . ?
B7A B2A B6A B5A 59.5(4) . . . . ?
B7A B2A B6A B10A -0.3(4) . . . . ?
B7A B2A B6A B11A -37.3(3) . . . . ?
B7A B2A B11A C2A 36.3(3) . . . . ?
B7A B2A B11A B6A 134.8(4) . . . . ?
B7A B2A B11A B10A 94.0(4) . . . . ?
B7A B3A B4A C1A -96.8(3) . . . . ?
B7A B3A B4A C22A 148.4(4) . . . . ?
B7A B3A B4A B5A -63.3(4) . . . . ?
B7A B3A B4A B8A 36.2(3) . . . . ?
B7A B3A B4A B9A 0.2(4) . . . . ?
B7A B3A B8A C2A -36.2(3) . . . . ?
B7A B3A B8A B4A -138.2(3) . . . . ?
B7A B3A B8A B9A -98.1(4) . . . . ?
B7A B8A B9A C2A 33.2(3) . . . . ?
B7A B8A B9A B4A -99.6(4) . . . . ?
B7A B8A B9A B5A -61.1(4) . . . . ?
B7A B8A B9A B10A -0.2(4) . . . . ?
B8A C2A B7A B2A -105.9(4) . . . . ?
B8A C2A B7A B3A -39.1(3) . . . . ?
B8A C2A B7A B11A -144.9(4) . . . . ?
B8A C2A B9A B4A 40.6(3) . . . . ?
B8A C2A B9A B5A 99.7(3) . . . . ?
B8A C2A B9A B10A 139.7(4) . . . . ?
B8A C2A B10A B5A 3.8(5) . . . . ?
B8A C2A B10A B6A 67.7(4) . . . . ?
B8A C2A B10A B9A -38.1(3) . . . . ?
B8A C2A B10A B11A 105.7(4) . . . . ?
B8A C2A B11A B2A -2.8(4) . . . . ?
B8A C2A B11A B6A -64.3(4) . . . . ?
B8A C2A B11A B7A 34.6(3) . . . . ?
B8A C2A B11A B10A -105.8(4) . . . . ?
B8A B3A B4A C1A -133.0(3) . . . . ?
B8A B3A B4A C22A 112.2(4) . . . . ?
B8A B3A B4A B5A -99.5(4) . . . . ?
B8A B3A B4A B9A -36.1(3) . . . . ?
B8A B3A B7A C2A 36.6(3) . . . . ?
B8A B3A B7A B2A 142.4(3) . . . . ?
B8A B3A B7A B11A 103.4(4) . . . . ?
B8A B4A B5A C1A -98.0(3) . . . . ?
B8A B4A B5A C30A 148.9(4) . . . . ?
B8A B4A B5A B6A -65.7(4) . . . . ?
B8A B4A B5A B9A 38.1(3) . . . . ?
B8A B4A B5A B10A 1.1(4) . . . . ?
B8A B4A B9A C2A -41.5(3) . . . . ?
B8A B4A B9A B5A -134.3(4) . . . . ?
B8A B4A B9A B10A -98.8(4) . . . . ?
B8A B7A B11A C2A -31.3(3) . . . . ?
B8A B7A B11A B2A 107.4(4) . . . . ?
B8A B7A B11A B6A 68.4(4) . . . . ?
B8A B7A B11A B10A 0.8(5) . . . . ?
B8A B9A B10A C2A 35.8(3) . . . . ?
B8A B9A B10A B5A -96.5(4) . . . . ?
B8A B9A B10A B6A -61.3(4) . . . . ?
B8A B9A B10A B11A 0.8(5) . . . . ?
B9A C2A B7A B2A -70.3(4) . . . . ?
B9A C2A B7A B3A -3.5(5) . . . . ?
B9A C2A B7A B8A 35.6(3) . . . . ?
B9A C2A B7A B11A -109.3(4) . . . . ?
B9A C2A B8A B3A -106.3(3) . . . . ?
B9A C2A B8A B4A -43.9(3) . . . . ?
B9A C2A B8A B7A -142.2(4) . . . . ?
B9A C2A B10A B5A 41.9(3) . . . . ?
B9A C2A B10A B6A 105.8(4) . . . . ?
B9A C2A B10A B11A 143.7(4) . . . . ?
B9A C2A B11A B2A 65.1(4) . . . . ?
B9A C2A B11A B6A 3.6(5) . . . . ?
B9A C2A B11A B7A 102.5(4) . . . . ?
B9A C2A B11A B10A -37.9(4) . . . . ?
B9A B4A B5A C1A -136.1(3) . . . . ?
B9A B4A B5A C30A 110.8(4) . . . . ?
B9A B4A B5A B6A -103.9(4) . . . . ?
B9A B4A B5A B10A -37.0(3) . . . . ?
B9A B4A B8A C2A 41.3(3) . . . . ?
B9A B4A B8A B3A 138.2(3) . . . . ?
B9A B4A B8A B7A 102.4(4) . . . . ?
B9A B5A B6A C1A -100.8(3) . . . . ?
B9A B5A B6A C38A 148.6(4) . . . . ?
B9A B5A B6A B2A -66.7(4) . . . . ?
B9A B5A B6A B10A 34.7(3) . . . . ?
B9A B5A B6A B11A -0.8(4) . . . . ?
B9A B5A B10A C2A -40.4(3) . . . . ?
B9A B5A B10A B6A -142.5(3) . . . . ?
B9A B5A B10A B11A -106.8(4) . . . . ?
B9A B10A B11A C2A 32.9(3) . . . . ?
B9A B10A B11A B2A -64.8(4) . . . . ?
B9A B10A B11A B6A -102.6(4) . . . . ?
B9A B10A B11A B7A -1.0(5) . . . . ?
B10A C2A B7A B2A 2.3(5) . . . . ?
B10A C2A B7A B3A 69.1(4) . . . . ?
B10A C2A B7A B8A 108.2(4) . . . . ?
B10A C2A B7A B11A -36.7(3) . . . . ?
B10A C2A B8A B3A -65.6(4) . . . . ?
B10A C2A B8A B4A -3.3(5) . . . . ?
B10A C2A B8A B7A -101.5(4) . . . . ?
B10A C2A B8A B9A 40.7(4) . . . . ?
B10A C2A B9A B4A -99.1(4) . . . . ?
B10A C2A B9A B5A -40.0(3) . . . . ?
B10A C2A B9A B8A -139.7(4) . . . . ?
B10A C2A B11A B2A 103.0(4) . . . . ?
B10A C2A B11A B6A 41.5(3) . . . . ?
B10A C2A B11A B7A 140.5(4) . . . . ?
B10A B5A B6A C1A -135.6(3) . . . . ?
B10A B5A B6A C38A 113.8(4) . . . . ?
B10A B5A B6A B2A -101.5(4) . . . . ?
B10A B5A B6A B11A -35.5(3) . . . . ?
B10A B5A B9A C2A 38.1(3) . . . . ?
B10A B5A B9A B4A 139.3(3) . . . . ?
B10A B5A B9A B8A 100.1(4) . . . . ?
B10A B6A B11A C2A -36.3(3) . . . . ?
B10A B6A B11A B2A -137.8(4) . . . . ?
B10A B6A B11A B7A -97.5(4) . . . . ?
B11A C2A B7A B2A 39.0(3) . . . . ?
B11A C2A B7A B3A 105.8(4) . . . . ?
B11A C2A B7A B8A 144.9(4) . . . . ?
B11A C2A B8A B3A 3.2(4) . . . . ?
B11A C2A B8A B4A 65.5(4) . . . . ?
B11A C2A B8A B7A -32.7(3) . . . . ?
B11A C2A B8A B9A 109.5(4) . . . . ?
B11A C2A B9A B4A -62.9(4) . . . . ?
B11A C2A B9A B5A -3.8(4) . . . . ?
B11A C2A B9A B8A -103.5(4) . . . . ?
B11A C2A B9A B10A 36.2(3) . . . . ?
B11A C2A B10A B5A -101.9(4) . . . . ?
B11A C2A B10A B6A -37.9(3) . . . . ?
B11A C2A B10A B9A -143.7(4) . . . . ?
B11A B2A B3A C1A -95.7(3) . . . . ?
B11A B2A B3A C14A 154.9(4) . . . . ?
B11A B2A B3A B4A -59.3(4) . . . . ?
B11A B2A B3A B7A 34.6(3) . . . . ?
B11A B2A B3A B8A 0.9(4) . . . . ?
B11A B2A B6A C1A 130.2(4) . . . . ?
B11A B2A B6A C38A -116.4(4) . . . . ?
B11A B2A B6A B5A 96.8(4) . . . . ?
B11A B2A B6A B10A 37.0(3) . . . . ?
B11A B2A B7A C2A -39.1(3) . . . . ?
B11A B2A B7A B3A -138.8(4) . . . . ?
B11A B2A B7A B8A -102.0(4) . . . . ?
B11A B6A B10A C2A 41.1(3) . . . . ?
B11A B6A B10A B5A 138.2(4) . . . . ?
B11A B6A B10A B9A 103.1(4) . . . . ?
B11A B7A B8A C2A 33.1(3) . . . . ?
B11A B7A B8A B3A -104.6(4) . . . . ?
B11A B7A B8A B4A -67.9(4) . . . . ?
B11A B7A B8A B9A -0.4(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 3(2)
2 -2(2)
