#------------------------------------------------------------------------------
#$Date: 2021-12-03 22:43:58 +0200 (Fri, 03 Dec 2021) $
#$Revision: 271026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/91/4519159.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_4519159
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         'C H Cl3, C59 H82 B9 N2 O2'
_chemical_formula_sum            'C60 H83 B9 Cl3 N2 O2'
_chemical_formula_weight         1067.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                108.538(2)
_cell_angle_beta                 106.645(2)
_cell_angle_gamma                102.932(2)
_cell_formula_units_Z            2
_cell_length_a                   14.9214(9)
_cell_length_b                   15.0111(10)
_cell_length_c                   17.2386(13)
_cell_measurement_reflns_used    5206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.851
_cell_measurement_theta_min      2.392
_cell_volume                     3290.0(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30658
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.181
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         14961
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1391P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7226
_reflns_number_total             14961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c04473_si_002.cif
_cod_data_source_block           25
_cod_database_code               4519159
_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   0.981
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. 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
2. Rigid bond restraints
 C39, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C52) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.016
Uanis(C39) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
4. Others
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Fixed Sof: B1(0.8) B2(0.8) B3(0.8) B4(0.8) B5(0.8)
5.a Ternary CH refined with riding coordinates:
 C3AA(H3AA)
5.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C3(H3A,H3B), C4AA(H4AA,H4AB), C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C12(H12), C14(H14), C15(H15), C24(H24), C25(H25), C27(H27),
 C28(H28), C34(H34), C35(H35), C37(H37), C38(H38), C44(H44), C45(H45), C47(H47),
  C48(H48), C54(H54), C55(H55), C57(H57), C58(H58)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C)
5.e Boron cage BH refined with riding coordinates:
 C6(H6), B7(H7), B8(H8), B9(H9), B10(H10), B11(H11A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.72519(9) 0.55498(9) 0.41843(9) 0.0846(4) Uani 1 1 d . . . . .
Cl2 Cl 0.91020(10) 0.58978(17) 0.55162(11) 0.1493(8) Uani 1 1 d . . . . .
Cl3 Cl 0.73738(14) 0.42273(9) 0.50485(9) 0.1126(6) Uani 1 1 d . . . . .
C3AA C 0.7821(3) 0.5457(3) 0.5187(3) 0.0641(10) Uani 1 1 d . . . . .
H3AA H 0.764356 0.587391 0.564276 0.077 Uiso 1 1 calc R . . . .
O1 O 0.5138(3) 0.8486(2) 0.7651(3) 0.1230(15) Uani 1 1 d . . . . .
O2 O 0.6944(2) 0.65893(18) 0.6419(2) 0.0719(8) Uani 1 1 d . . . . .
N1 N 0.56255(18) 0.48436(18) 0.68495(18) 0.0401(6) Uani 1 1 d . . . . .
N2 N 0.5998(2) 0.7038(2) 0.7167(2) 0.0590(8) Uani 1 1 d . . . . .
C0AA C 0.4565(3) 0.7449(3) 0.7267(4) 0.0942(16) Uani 1 1 d . . . . .
H0AA H 0.425377 0.722247 0.662909 0.113 Uiso 1 1 calc R . . . .
H0AB H 0.403960 0.734821 0.749003 0.113 Uiso 1 1 calc R . . . .
C1 C 0.6041(2) 0.3554(2) 0.7276(2) 0.0339(7) Uani 1 1 d . . . . .
C1AA C 0.5902(4) 0.8655(3) 0.7316(4) 0.0961(17) Uani 1 1 d . . . . .
H1AA H 0.627708 0.936701 0.757169 0.115 Uiso 1 1 calc R . . . .
H1AB H 0.559993 0.843244 0.667743 0.115 Uiso 1 1 calc R . . . .
C2 C 0.5929(2) 0.4120(2) 0.6698(2) 0.0373(7) Uani 1 1 d . . . . .
H2 H 0.609261 0.392296 0.620408 0.045 Uiso 1 1 calc R . . . .
C2AA C 0.6893(2) 0.2388(2) 0.6133(2) 0.0382(7) Uani 1 1 d . . . . .
C3 C 0.5531(3) 0.5277(2) 0.6195(2) 0.0480(8) Uani 1 1 d . . . . .
H3A H 0.484670 0.523880 0.594000 0.058 Uiso 1 1 calc R . . . .
H3B H 0.569636 0.489367 0.571979 0.058 Uiso 1 1 calc R . . . .
C4 C 0.6216(3) 0.6359(3) 0.6614(3) 0.0540(9) Uani 1 1 d . . . . .
C4AA C 0.6593(3) 0.8109(3) 0.7532(3) 0.0700(12) Uani 1 1 d . . . . .
H4AA H 0.708618 0.820419 0.727342 0.084 Uiso 1 1 calc R . . . .
H4AB H 0.693899 0.836270 0.816976 0.084 Uiso 1 1 calc R . . . .
C5 C 0.5188(3) 0.6840(3) 0.7474(3) 0.0636(11) Uani 1 1 d . . . . .
H5A H 0.545842 0.702110 0.810770 0.076 Uiso 1 1 calc R . . . .
H5B H 0.478641 0.613391 0.717678 0.076 Uiso 1 1 calc R . . . .
C6 C 0.7035(3) 0.3408(2) 0.8789(2) 0.0531(9) Uani 1 1 d . . . . .
H6 H 0.762703 0.376831 0.945836 0.064 Uiso 1 1 calc R . . . .
C11 C 0.7915(2) 0.2569(2) 0.6304(2) 0.0458(8) Uani 1 1 d . . . . .
H11 H 0.837276 0.287561 0.688911 0.055 Uiso 1 1 calc R . . . .
C12 C 0.8251(2) 0.2308(2) 0.5635(2) 0.0499(9) Uani 1 1 d . . . . .
H12 H 0.893160 0.244264 0.578147 0.060 Uiso 1 1 calc R . . . .
C13 C 0.7612(2) 0.1848(2) 0.4741(2) 0.0473(8) Uani 1 1 d . . . . .
C14 C 0.6602(2) 0.1679(2) 0.4568(2) 0.0441(8) Uani 1 1 d . . . . .
H14 H 0.614737 0.138280 0.398262 0.053 Uiso 1 1 calc R . . . .
C15 C 0.6259(2) 0.1941(2) 0.5243(2) 0.0410(7) Uani 1 1 d . . . . .
H15 H 0.557886 0.181285 0.509566 0.049 Uiso 1 1 calc R . . . .
C16 C 0.8001(3) 0.1531(3) 0.4012(3) 0.0605(10) Uani 1 1 d . . . . .
C23 C 0.4324(2) 0.1841(2) 0.5846(2) 0.0364(7) Uani 1 1 d . . . . .
C24 C 0.3910(2) 0.0804(2) 0.5386(2) 0.0492(9) Uani 1 1 d . . . . .
H24 H 0.423741 0.041067 0.558361 0.059 Uiso 1 1 calc R . . . .
C25 C 0.3027(2) 0.0341(2) 0.4645(3) 0.0557(10) Uani 1 1 d . . . . .
H25 H 0.276905 -0.035491 0.436629 0.067 Uiso 1 1 calc R . . . .
C26 C 0.2520(2) 0.0880(2) 0.4309(2) 0.0445(8) Uani 1 1 d . . . . .
C27 C 0.2946(2) 0.1913(2) 0.4732(2) 0.0465(8) Uani 1 1 d . . . . .
H27 H 0.263679 0.230389 0.451100 0.056 Uiso 1 1 calc R . . . .
C28 C 0.3820(2) 0.2372(2) 0.5472(2) 0.0420(8) Uani 1 1 d . . . . .
H28 H 0.408499 0.306780 0.573525 0.050 Uiso 1 1 calc R . . . .
C29 C 0.1495(2) 0.0350(2) 0.3520(2) 0.0526(9) Uani 1 1 d . . . . .
C30 C 0.1593(3) -0.0390(3) 0.2742(3) 0.0872(15) Uani 1 1 d . . . . .
H30A H 0.206255 -0.003998 0.256378 0.131 Uiso 1 1 calc GR . . . .
H30B H 0.095572 -0.072563 0.225515 0.131 Uiso 1 1 calc GR . . . .
H30C H 0.182297 -0.087363 0.291281 0.131 Uiso 1 1 calc GR . . . .
C31 C 0.0775(3) -0.0234(3) 0.3817(3) 0.0809(14) Uani 1 1 d . . . . .
H31A H 0.100936 -0.073628 0.394717 0.121 Uiso 1 1 calc GR . . . .
H31B H 0.012291 -0.054949 0.334993 0.121 Uiso 1 1 calc GR . . . .
H31C H 0.074377 0.021833 0.433798 0.121 Uiso 1 1 calc GR . . . .
C32 C 0.1067(3) 0.1079(3) 0.3250(3) 0.0701(12) Uani 1 1 d . . . . .
H32A H 0.098400 0.152478 0.374313 0.105 Uiso 1 1 calc GR . . . .
H32B H 0.043180 0.071541 0.276334 0.105 Uiso 1 1 calc GR . . . .
H32C H 0.151319 0.145931 0.307196 0.105 Uiso 1 1 calc GR . . . .
C33 C 0.4170(2) 0.3542(2) 0.7605(2) 0.0388(7) Uani 1 1 d . . . . .
C34 C 0.3224(2) 0.2808(2) 0.7204(2) 0.0463(8) Uani 1 1 d . . . . .
H34 H 0.315813 0.214414 0.691115 0.056 Uiso 1 1 calc R . . . .
C35 C 0.2380(2) 0.3034(3) 0.7229(2) 0.0561(10) Uani 1 1 d . . . . .
H35 H 0.176574 0.251786 0.695855 0.067 Uiso 1 1 calc R . . . .
C36 C 0.2423(2) 0.4015(3) 0.7649(2) 0.0517(9) Uani 1 1 d . . . . .
C37 C 0.3353(2) 0.4751(2) 0.8011(2) 0.0484(8) Uani 1 1 d . . . . .
H37 H 0.341040 0.541652 0.827824 0.058 Uiso 1 1 calc R . . . .
C38 C 0.4203(2) 0.4531(2) 0.7989(2) 0.0431(8) Uani 1 1 d . . . . .
H38 H 0.481013 0.505278 0.823605 0.052 Uiso 1 1 calc R . . . .
C39 C 0.1504(3) 0.4260(3) 0.7722(3) 0.0667(11) Uani 1 1 d . U . . .
C40 C 0.0940(4) 0.4370(5) 0.6904(4) 0.129(2) Uani 1 1 d . U . . .
H40A H 0.076031 0.376599 0.639072 0.193 Uiso 1 1 calc GR . . . .
H40B H 0.135182 0.492202 0.685289 0.193 Uiso 1 1 calc GR . . . .
H40C H 0.034692 0.449226 0.694474 0.193 Uiso 1 1 calc GR . . . .
C41 C 0.0790(4) 0.3430(5) 0.7807(5) 0.134(2) Uani 1 1 d . U . . .
H41A H 0.021314 0.359903 0.783501 0.201 Uiso 1 1 calc GR . . . .
H41B H 0.111813 0.335670 0.833814 0.201 Uiso 1 1 calc GR . . . .
H41C H 0.058955 0.281227 0.730177 0.201 Uiso 1 1 calc GR . . . .
C42 C 0.1765(4) 0.5163(5) 0.8522(4) 0.142(3) Uani 1 1 d . U . . .
H42A H 0.117390 0.519764 0.862948 0.214 Uiso 1 1 calc GR . . . .
H42B H 0.205603 0.574571 0.843729 0.214 Uiso 1 1 calc GR . . . .
H42C H 0.223407 0.513738 0.902121 0.214 Uiso 1 1 calc GR . . . .
C43 C 0.6635(2) 0.5260(2) 0.9012(2) 0.0369(7) Uani 1 1 d . . . . .
C44 C 0.6452(2) 0.5540(2) 0.9777(2) 0.0463(8) Uani 1 1 d . . . . .
H44 H 0.615830 0.504114 0.992812 0.056 Uiso 1 1 calc R . . . .
C45 C 0.6684(3) 0.6530(2) 1.0332(2) 0.0518(9) Uani 1 1 d . . . . .
H45 H 0.653894 0.667963 1.083823 0.062 Uiso 1 1 calc R . . . .
C46 C 0.7136(2) 0.7307(2) 1.0134(2) 0.0470(8) Uani 1 1 d . . . . .
C47 C 0.7332(2) 0.7031(2) 0.9370(2) 0.0431(8) Uani 1 1 d . . . . .
H47 H 0.763539 0.752760 0.922089 0.052 Uiso 1 1 calc R . . . .
C48 C 0.7090(2) 0.6042(2) 0.8824(2) 0.0412(8) Uani 1 1 d . . . . .
H48 H 0.723341 0.589008 0.831726 0.049 Uiso 1 1 calc R . . . .
C49 C 0.7415(3) 0.8402(3) 1.0757(3) 0.0683(11) Uani 1 1 d . . . . .
C50 C 0.7535(5) 0.9097(3) 1.0281(4) 0.111(2) Uani 1 1 d . . . . .
H50A H 0.695264 0.885294 0.974682 0.167 Uiso 1 1 calc GR . . . .
H50B H 0.811117 0.911316 1.013502 0.167 Uiso 1 1 calc GR . . . .
H50C H 0.761594 0.975978 1.066172 0.167 Uiso 1 1 calc GR . . . .
C51 C 0.6604(5) 0.8542(4) 1.1114(5) 0.136(3) Uani 1 1 d . . . . .
H51A H 0.677175 0.923998 1.146975 0.205 Uiso 1 1 calc GR . . . .
H51B H 0.655694 0.816889 1.146996 0.205 Uiso 1 1 calc GR . . . .
H51C H 0.597624 0.830655 1.062637 0.205 Uiso 1 1 calc GR . . . .
C52 C 0.8345(5) 0.8697(4) 1.1524(4) 0.165(3) Uani 1 1 d . U . . .
H52A H 0.888615 0.869393 1.132863 0.247 Uiso 1 1 calc GR . . . .
H52B H 0.827405 0.823183 1.179595 0.247 Uiso 1 1 calc GR . . . .
H52C H 0.848164 0.935746 1.194774 0.247 Uiso 1 1 calc GR . . . .
C53 C 0.8201(2) 0.4601(2) 0.8149(2) 0.0383(7) Uani 1 1 d . . . . .
C54 C 0.8905(2) 0.5146(2) 0.9017(2) 0.0451(8) Uani 1 1 d . . . . .
H54 H 0.888257 0.490308 0.944743 0.054 Uiso 1 1 calc R . . . .
C55 C 0.9644(2) 0.6056(2) 0.9250(2) 0.0481(8) Uani 1 1 d . . . . .
H55 H 1.011161 0.639817 0.983098 0.058 Uiso 1 1 calc R . . . .
C56 C 0.9695(2) 0.6455(2) 0.8641(2) 0.0469(8) Uani 1 1 d . . . . .
C57 C 0.9038(2) 0.5876(2) 0.7767(2) 0.0518(9) Uani 1 1 d . . . . .
H57 H 0.908791 0.609858 0.732986 0.062 Uiso 1 1 calc R . . . .
C58 C 0.8316(2) 0.4980(2) 0.7533(2) 0.0446(8) Uani 1 1 d . . . . .
H58 H 0.788876 0.461460 0.694011 0.053 Uiso 1 1 calc R . . . .
C59 C 1.0416(3) 0.7514(3) 0.8909(3) 0.0605(10) Uani 1 1 d . . . . .
C60 C 0.9806(4) 0.8215(3) 0.8989(6) 0.150(3) Uani 1 1 d . . . . .
H60A H 0.925155 0.797948 0.843612 0.226 Uiso 1 1 calc GR . . . .
H60B H 1.022122 0.887990 0.913107 0.226 Uiso 1 1 calc GR . . . .
H60C H 0.956473 0.822237 0.945018 0.226 Uiso 1 1 calc GR . . . .
C61 C 1.0801(4) 0.7572(4) 0.8220(4) 0.120(2) Uani 1 1 d . . . . .
H61A H 1.118610 0.714015 0.814638 0.180 Uiso 1 1 calc GR . . . .
H61B H 1.121587 0.824900 0.839766 0.180 Uiso 1 1 calc GR . . . .
H61C H 1.025294 0.736401 0.766910 0.180 Uiso 1 1 calc GR . . . .
C62 C 1.1290(4) 0.7868(4) 0.9777(4) 0.109(2) Uani 1 1 d . . . . .
H62A H 1.104939 0.787794 1.023907 0.164 Uiso 1 1 calc GR . . . .
H62B H 1.171484 0.853062 0.992276 0.164 Uiso 1 1 calc GR . . . .
H62C H 1.166036 0.742078 0.972063 0.164 Uiso 1 1 calc GR . . . .
B1 B 0.7251(3) 0.3718(3) 0.7954(2) 0.0241(8) Uani 0.8 1 d . . P . .
B2 B 0.6540(2) 0.2606(2) 0.6935(2) 0.0228(8) Uani 0.8 1 d . . P . .
B3 B 0.5225(2) 0.2320(2) 0.6773(2) 0.0225(8) Uani 0.8 1 d . . P . .
B4 B 0.5127(2) 0.3247(2) 0.7689(2) 0.0217(7) Uani 0.8 1 d . . P . .
B5 B 0.6374(2) 0.4121(3) 0.8422(2) 0.0232(8) Uani 0.8 1 d . . P . .
B7 B 0.7159(3) 0.2513(3) 0.7925(3) 0.0427(9) Uani 1 1 d . . . . .
H7 H 0.781355 0.227481 0.800839 0.051 Uiso 1 1 calc R . . . .
B8 B 0.5945(3) 0.1675(3) 0.7219(3) 0.0421(9) Uani 1 1 d . . . . .
H8 H 0.579722 0.088042 0.683151 0.051 Uiso 1 1 calc R . . . .
B9 B 0.5135(3) 0.2064(3) 0.7667(3) 0.0434(9) Uani 1 1 d . . . . .
H9 H 0.444700 0.151077 0.757469 0.052 Uiso 1 1 calc R . . . .
B10 B 0.5800(3) 0.3127(3) 0.8646(3) 0.0430(9) Uani 1 1 d . . . . .
H10 H 0.556230 0.328651 0.920798 0.052 Uiso 1 1 calc R . . . .
B11 B 0.6287(3) 0.2145(3) 0.8380(3) 0.0487(10) Uani 1 1 d . . . . .
H11A H 0.637079 0.167746 0.875529 0.058 Uiso 1 1 calc R . . . .
C17 C 0.8550(11) 0.2521(8) 0.3948(8) 0.128(6) Uani 0.548(10) 1 d . U P A 1
H17A H 0.903847 0.241320 0.370275 0.192 Uiso 0.548(10) 1 calc GR . P A 1
H17B H 0.887352 0.305732 0.452942 0.192 Uiso 0.548(10) 1 calc GR . P A 1
H17C H 0.807149 0.269438 0.357207 0.192 Uiso 0.548(10) 1 calc GR . P A 1
C19 C 0.8651(12) 0.0982(14) 0.4143(9) 0.138(6) Uani 0.548(10) 1 d . U P A 1
H19A H 0.839615 0.050977 0.436245 0.206 Uiso 0.548(10) 1 calc GR . P A 1
H19B H 0.930206 0.143527 0.456637 0.206 Uiso 0.548(10) 1 calc GR . P A 1
H19C H 0.869294 0.063054 0.358999 0.206 Uiso 0.548(10) 1 calc GR . P A 1
C21 C 0.7127(7) 0.0961(9) 0.3063(6) 0.090(4) Uani 0.548(10) 1 d . U P A 1
H21A H 0.740121 0.078071 0.261988 0.135 Uiso 0.548(10) 1 calc GR . P A 1
H21B H 0.676083 0.139005 0.295641 0.135 Uiso 0.548(10) 1 calc GR . P A 1
H21C H 0.668859 0.036718 0.303656 0.135 Uiso 0.548(10) 1 calc GR . P A 1
C18 C 0.9168(8) 0.1895(13) 0.4374(10) 0.116(6) Uani 0.452(10) 1 d . U P A 2
H18A H 0.937534 0.164218 0.389502 0.175 Uiso 0.452(10) 1 calc GR . P A 2
H18B H 0.941075 0.165043 0.481506 0.175 Uiso 0.452(10) 1 calc GR . P A 2
H18C H 0.943301 0.261340 0.463467 0.175 Uiso 0.452(10) 1 calc GR . P A 2
C20 C 0.7730(11) 0.0315(7) 0.3690(9) 0.095(5) Uani 0.452(10) 1 d . U P A 2
H20A H 0.791676 0.016352 0.420163 0.142 Uiso 0.452(10) 1 calc GR . P A 2
H20B H 0.808786 0.009022 0.333087 0.142 Uiso 0.452(10) 1 calc GR . P A 2
H20C H 0.702611 -0.001806 0.335112 0.142 Uiso 0.452(10) 1 calc GR . P A 2
C22 C 0.7623(14) 0.1738(15) 0.3312(12) 0.122(6) Uani 0.452(10) 1 d . U P A 2
H22A H 0.776006 0.135456 0.282495 0.183 Uiso 0.452(10) 1 calc GR . P A 2
H22B H 0.792250 0.243920 0.346651 0.183 Uiso 0.452(10) 1 calc GR . P A 2
H22C H 0.691459 0.156799 0.314205 0.183 Uiso 0.452(10) 1 calc GR . P A 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C3AA H3AA 108.6 . . ?
Cl2 C3AA Cl1 109.7(2) . . ?
Cl2 C3AA Cl3 112.1(2) . . ?
Cl2 C3AA H3AA 108.6 . . ?
Cl3 C3AA Cl1 109.2(2) . . ?
Cl3 C3AA H3AA 108.6 . . ?
C0AA O1 C1AA 110.2(4) . . ?
C2 N1 C3 115.2(3) . . ?
C4 N2 C4AA 120.4(3) . . ?
C4 N2 C5 126.3(3) . . ?
C5 N2 C4AA 113.4(3) . . ?
O1 C0AA H0AA 109.2 . . ?
O1 C0AA H0AB 109.2 . . ?
O1 C0AA C5 111.8(4) . . ?
H0AA C0AA H0AB 107.9 . . ?
C5 C0AA H0AA 109.2 . . ?
C5 C0AA H0AB 109.2 . . ?
C2 C1 B1 118.4(2) . . ?
C2 C1 B2 113.4(2) . . ?
C2 C1 B3 114.6(2) . . ?
C2 C1 B4 120.3(2) . . ?
C2 C1 B5 122.8(2) . . ?
B1 C1 B2 61.74(19) . . ?
B3 C1 B1 113.9(2) . . ?
B3 C1 B2 62.85(18) . . ?
B3 C1 B4 62.50(18) . . ?
B3 C1 B5 114.2(2) . . ?
B4 C1 B1 114.6(2) . . ?
B4 C1 B2 114.5(2) . . ?
B5 C1 B1 63.23(19) . . ?
B5 C1 B2 114.3(2) . . ?
B5 C1 B4 62.46(19) . . ?
O1 C1AA H1AA 109.4 . . ?
O1 C1AA H1AB 109.4 . . ?
O1 C1AA C4AA 111.2(4) . . ?
H1AA C1AA H1AB 108.0 . . ?
C4AA C1AA H1AA 109.4 . . ?
C4AA C1AA H1AB 109.4 . . ?
N1 C2 C1 123.1(3) . . ?
N1 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C11 C2AA B2 119.4(3) . . ?
C15 C2AA C11 115.5(3) . . ?
C15 C2AA B2 124.8(3) . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C4 111.0(3) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
O2 C4 N2 121.9(3) . . ?
O2 C4 C3 119.5(3) . . ?
N2 C4 C3 118.5(3) . . ?
N2 C4AA C1AA 108.1(3) . . ?
N2 C4AA H4AA 110.1 . . ?
N2 C4AA H4AB 110.1 . . ?
C1AA C4AA H4AA 110.1 . . ?
C1AA C4AA H4AB 110.1 . . ?
H4AA C4AA H4AB 108.4 . . ?
N2 C5 C0AA 108.2(4) . . ?
N2 C5 H5A 110.1 . . ?
N2 C5 H5B 110.1 . . ?
C0AA C5 H5A 110.1 . . ?
C0AA C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
B1 C6 H6 118.8 . . ?
B1 C6 B5 63.6(2) . . ?
B1 C6 B7 61.0(2) . . ?
B1 C6 B11 111.8(3) . . ?
B5 C6 H6 118.2 . . ?
B5 C6 B11 112.5(3) . . ?
B7 C6 H6 120.5 . . ?
B7 C6 B5 112.5(3) . . ?
B7 C6 B11 60.8(2) . . ?
B10 C6 H6 120.6 . . ?
B10 C6 B1 111.7(3) . . ?
B10 C6 B5 60.9(2) . . ?
B10 C6 B7 109.9(3) . . ?
B10 C6 B11 61.4(2) . . ?
B11 C6 H6 119.5 . . ?
C2AA C11 H11 119.1 . . ?
C12 C11 C2AA 121.9(3) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.5(3) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C16 121.5(3) . . ?
C14 C13 C12 115.7(3) . . ?
C14 C13 C16 122.8(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.0 . . ?
C2AA C15 H15 118.8 . . ?
C14 C15 C2AA 122.4(3) . . ?
C14 C15 H15 118.8 . . ?
C13 C16 C17 106.8(4) . . ?
C13 C16 C21 111.9(4) . . ?
C13 C16 C18 112.6(6) . . ?
C13 C16 C20 105.3(5) . . ?
C19 C16 C13 114.5(6) . . ?
C19 C16 C17 110.4(9) . . ?
C19 C16 C21 111.2(8) . . ?
C21 C16 C17 101.1(7) . . ?
C18 C16 C20 100.7(8) . . ?
C22 C16 C13 115.7(7) . . ?
C22 C16 C18 111.5(10) . . ?
C22 C16 C20 109.8(10) . . ?
C24 C23 B3 119.8(3) . . ?
C28 C23 C24 115.0(3) . . ?
C28 C23 B3 124.8(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C27 116.9(3) . . ?
C25 C26 C29 121.1(3) . . ?
C27 C26 C29 121.9(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 H28 118.5 . . ?
C27 C28 C23 122.9(3) . . ?
C27 C28 H28 118.5 . . ?
C30 C29 C26 109.4(3) . . ?
C30 C29 C31 108.4(3) . . ?
C31 C29 C26 107.3(3) . . ?
C32 C29 C26 112.7(3) . . ?
C32 C29 C30 110.5(4) . . ?
C32 C29 C31 108.3(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 115.6(3) . . ?
C34 C33 B4 120.8(3) . . ?
C38 C33 B4 123.3(3) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.2(3) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 121.9(3) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C39 122.0(3) . . ?
C37 C36 C35 116.1(3) . . ?
C37 C36 C39 121.9(3) . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.4(3) . . ?
C38 C37 H37 118.8 . . ?
C33 C38 H38 119.2 . . ?
C37 C38 C33 121.7(3) . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C36 110.2(4) . . ?
C40 C39 C41 107.1(4) . . ?
C41 C39 C36 111.6(4) . . ?
C42 C39 C36 111.9(3) . . ?
C42 C39 C40 110.7(5) . . ?
C42 C39 C41 105.1(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 115.9(3) . . ?
C44 C43 B5 120.5(3) . . ?
C48 C43 B5 123.6(3) . . ?
C43 C44 H44 118.4 . . ?
C43 C44 C45 123.2(3) . . ?
C45 C44 H44 118.4 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C49 120.5(3) . . ?
C47 C46 C45 116.8(3) . . ?
C47 C46 C49 122.7(3) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 121.9(3) . . ?
C48 C47 H47 119.0 . . ?
C43 C48 H48 119.1 . . ?
C47 C48 C43 121.9(3) . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C46 111.5(4) . . ?
C50 C49 C51 107.2(4) . . ?
C51 C49 C46 110.8(3) . . ?
C52 C49 C46 109.4(4) . . ?
C52 C49 C50 110.3(5) . . ?
C52 C49 C51 107.5(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 B1 119.4(3) . . ?
C58 C53 C54 116.3(3) . . ?
C58 C53 B1 123.5(3) . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(3) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.6(3) . . ?
C56 C55 H55 119.2 . . ?
C55 C56 C57 117.1(3) . . ?
C55 C56 C59 122.3(3) . . ?
C57 C56 C59 120.6(3) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.4(3) . . ?
C58 C57 H57 119.3 . . ?
C53 C58 H58 118.8 . . ?
C57 C58 C53 122.4(3) . . ?
C57 C58 H58 118.8 . . ?
C60 C59 C56 106.7(3) . . ?
C61 C59 C56 112.1(3) . . ?
C61 C59 C60 106.7(5) . . ?
C61 C59 C62 108.7(4) . . ?
C62 C59 C56 112.1(4) . . ?
C62 C59 C60 110.3(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C1 B1 B2 59.29(18) . . ?
C1 B1 B5 58.07(18) . . ?
C1 B1 B7 103.7(2) . . ?
C6 B1 C1 101.6(2) . . ?
C6 B1 B2 105.9(2) . . ?
C6 B1 B5 58.5(2) . . ?
C6 B1 B7 59.8(2) . . ?
C53 B1 C1 122.8(3) . . ?
C53 B1 C6 122.1(3) . . ?
C53 B1 B2 127.4(3) . . ?
C53 B1 B5 114.3(2) . . ?
C53 B1 B7 128.9(3) . . ?
B2 B1 B5 108.1(2) . . ?
B7 B1 B2 58.9(2) . . ?
B7 B1 B5 107.5(3) . . ?
C1 B2 B1 58.96(18) . . ?
C1 B2 B3 57.91(17) . . ?
C2AA B2 C1 124.7(3) . . ?
C2AA B2 B1 120.8(3) . . ?
C2AA B2 B3 122.4(3) . . ?
C2AA B2 B7 123.1(3) . . ?
C2AA B2 B8 124.4(3) . . ?
B1 B2 B3 107.5(2) . . ?
B7 B2 C1 103.8(2) . . ?
B7 B2 B1 59.4(2) . . ?
B7 B2 B3 107.1(3) . . ?
B7 B2 B8 59.8(2) . . ?
B8 B2 C1 102.9(2) . . ?
B8 B2 B1 107.0(3) . . ?
B8 B2 B3 59.2(2) . . ?
C1 B3 B2 59.24(17) . . ?
C1 B3 B4 59.01(17) . . ?
C1 B3 B8 103.5(2) . . ?
C23 B3 C1 124.9(3) . . ?
C23 B3 B2 125.2(3) . . ?
C23 B3 B4 117.6(3) . . ?
C23 B3 B8 125.5(3) . . ?
C23 B3 B9 122.1(3) . . ?
B4 B3 B2 108.7(2) . . ?
B8 B3 B2 58.6(2) . . ?
B8 B3 B4 107.4(3) . . ?
B9 B3 C1 103.1(2) . . ?
B9 B3 B2 105.5(3) . . ?
B9 B3 B4 59.7(2) . . ?
B9 B3 B8 58.7(2) . . ?
C1 B4 B3 58.49(17) . . ?
C1 B4 B5 58.71(17) . . ?
C1 B4 B9 101.4(2) . . ?
C1 B4 B10 102.4(2) . . ?
C33 B4 C1 129.3(3) . . ?
C33 B4 B3 122.8(3) . . ?
C33 B4 B5 123.0(2) . . ?
C33 B4 B9 121.8(2) . . ?
C33 B4 B10 121.4(3) . . ?
B3 B4 B5 107.8(2) . . ?
B9 B4 B3 58.04(19) . . ?
B9 B4 B5 105.8(3) . . ?
B10 B4 B3 105.8(3) . . ?
B10 B4 B5 59.0(2) . . ?
B10 B4 B9 58.9(2) . . ?
C1 B5 C6 101.5(2) . . ?
C1 B5 B1 58.70(18) . . ?
C1 B5 B4 58.83(18) . . ?
C1 B5 B10 102.3(2) . . ?
C6 B5 B1 57.9(2) . . ?
C6 B5 B4 105.7(2) . . ?
C6 B5 B10 58.7(2) . . ?
C43 B5 C1 127.6(3) . . ?
C43 B5 C6 121.6(3) . . ?
C43 B5 B1 120.1(2) . . ?
C43 B5 B4 124.9(3) . . ?
C43 B5 B10 124.2(3) . . ?
B4 B5 B1 107.9(2) . . ?
B10 B5 B1 105.4(2) . . ?
B10 B5 B4 58.9(2) . . ?
C6 B7 B1 59.2(2) . . ?
C6 B7 B2 107.6(3) . . ?
C6 B7 H7 123.3 . . ?
C6 B7 B8 106.1(3) . . ?
C6 B7 B11 59.9(2) . . ?
B1 B7 H7 120.5 . . ?
B1 B7 B11 109.6(3) . . ?
B2 B7 B1 61.7(2) . . ?
B2 B7 H7 120.7 . . ?
B2 B7 B11 109.6(3) . . ?
B8 B7 B1 109.1(3) . . ?
B8 B7 B2 60.2(2) . . ?
B8 B7 H7 122.2 . . ?
B8 B7 B11 60.0(2) . . ?
B11 B7 H7 120.7 . . ?
B2 B8 B3 62.2(2) . . ?
B2 B8 H8 120.4 . . ?
B2 B8 B11 109.8(3) . . ?
B3 B8 H8 120.3 . . ?
B7 B8 B2 60.0(2) . . ?
B7 B8 B3 109.7(3) . . ?
B7 B8 H8 121.6 . . ?
B7 B8 B11 60.5(2) . . ?
B9 B8 B2 109.1(3) . . ?
B9 B8 B3 59.6(2) . . ?
B9 B8 B7 107.9(3) . . ?
B9 B8 H8 122.1 . . ?
B9 B8 B11 60.5(2) . . ?
B11 B8 B3 109.8(3) . . ?
B11 B8 H8 120.5 . . ?
B3 B9 B4 62.2(2) . . ?
B3 B9 H9 119.3 . . ?
B3 B9 B11 112.1(3) . . ?
B4 B9 H9 119.3 . . ?
B8 B9 B3 61.8(2) . . ?
B8 B9 B4 111.9(3) . . ?
B8 B9 H9 120.1 . . ?
B8 B9 B10 109.5(3) . . ?
B8 B9 B11 61.0(2) . . ?
B10 B9 B3 110.2(3) . . ?
B10 B9 B4 60.2(2) . . ?
B10 B9 H9 121.4 . . ?
B10 B9 B11 61.2(2) . . ?
B11 B9 B4 111.8(2) . . ?
B11 B9 H9 119.3 . . ?
C6 B10 B4 109.6(3) . . ?
C6 B10 B5 60.4(2) . . ?
C6 B10 B9 106.6(3) . . ?
C6 B10 H10 122.4 . . ?
C6 B10 B11 60.3(2) . . ?
B4 B10 B5 62.1(2) . . ?
B4 B10 H10 119.5 . . ?
B4 B10 B11 111.3(3) . . ?
B5 B10 H10 119.6 . . ?
B5 B10 B11 111.2(3) . . ?
B9 B10 B4 60.9(2) . . ?
B9 B10 B5 109.9(3) . . ?
B9 B10 H10 122.2 . . ?
B9 B10 B11 60.0(2) . . ?
B11 B10 H10 119.8 . . ?
C6 B11 B7 59.3(2) . . ?
C6 B11 B8 105.3(3) . . ?
C6 B11 B10 58.3(2) . . ?
C6 B11 H11A 123.9 . . ?
B7 B11 B10 106.2(3) . . ?
B7 B11 H11A 122.4 . . ?
B8 B11 B7 59.5(2) . . ?
B8 B11 B10 105.6(3) . . ?
B8 B11 H11A 123.1 . . ?
B9 B11 C6 104.1(3) . . ?
B9 B11 B7 105.6(3) . . ?
B9 B11 B8 58.5(2) . . ?
B9 B11 B10 58.7(2) . . ?
B9 B11 H11A 123.9 . . ?
B10 B11 H11A 123.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C3AA 1.758(4) . ?
Cl2 C3AA 1.728(4) . ?
Cl3 C3AA 1.729(4) . ?
C3AA H3AA 0.9800 . ?
O1 C0AA 1.419(5) . ?
O1 C1AA 1.428(6) . ?
O2 C4 1.235(4) . ?
N1 C2 1.249(4) . ?
N1 C3 1.460(4) . ?
N2 C4 1.327(4) . ?
N2 C4AA 1.472(4) . ?
N2 C5 1.460(4) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C0AA C5 1.491(6) . ?
C1 C2 1.499(4) . ?
C1 B1 1.760(5) . ?
C1 B2 1.766(4) . ?
C1 B3 1.741(4) . ?
C1 B4 1.750(4) . ?
C1 B5 1.748(5) . ?
C1AA H1AA 0.9700 . ?
C1AA H1AB 0.9700 . ?
C1AA C4AA 1.492(6) . ?
C2 H2 0.9300 . ?
C2AA C11 1.412(4) . ?
C2AA C15 1.388(4) . ?
C2AA B2 1.582(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.514(5) . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 1.1000 . ?
C6 B1 1.738(5) . ?
C6 B5 1.751(5) . ?
C6 B7 1.747(5) . ?
C6 B10 1.721(5) . ?
C6 B11 1.757(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(5) . ?
C13 C14 1.396(4) . ?
C13 C16 1.517(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.582(11) . ?
C16 C19 1.423(11) . ?
C16 C21 1.580(10) . ?
C16 C18 1.568(11) . ?
C16 C20 1.643(11) . ?
C16 C22 1.341(15) . ?
C23 C24 1.392(4) . ?
C23 C28 1.390(4) . ?
C23 B3 1.576(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(5) . ?
C26 C27 1.383(4) . ?
C26 C29 1.548(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.374(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.514(5) . ?
C29 C31 1.538(5) . ?
C29 C32 1.512(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.394(4) . ?
C33 C38 1.403(4) . ?
C33 B4 1.569(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(5) . ?
C36 C37 1.384(4) . ?
C36 C39 1.525(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.502(7) . ?
C39 C41 1.522(7) . ?
C39 C42 1.470(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.377(4) . ?
C43 C48 1.397(4) . ?
C43 B5 1.574(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.402(5) . ?
C46 C47 1.385(5) . ?
C46 C49 1.531(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.377(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.529(7) . ?
C49 C51 1.531(6) . ?
C49 C52 1.474(7) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.396(4) . ?
C53 C58 1.388(4) . ?
C53 B1 1.575(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.402(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.375(5) . ?
C56 C57 1.389(5) . ?
C56 C59 1.543(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.375(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.536(6) . ?
C59 C61 1.478(6) . ?
C59 C62 1.513(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
B1 B2 1.809(5) . ?
B1 B5 1.839(5) . ?
B1 B7 1.768(5) . ?
B2 B3 1.828(5) . ?
B2 B7 1.759(6) . ?
B2 B8 1.764(5) . ?
B3 B4 1.811(5) . ?
B3 B8 1.774(5) . ?
B3 B9 1.736(5) . ?
B4 B5 1.814(5) . ?
B4 B9 1.767(5) . ?
B4 B10 1.756(6) . ?
B5 B10 1.758(5) . ?
B7 H7 1.1000 . ?
B7 B8 1.757(5) . ?
B7 B11 1.774(6) . ?
B8 H8 1.1000 . ?
B8 B9 1.720(5) . ?
B8 B11 1.765(6) . ?
B9 H9 1.1000 . ?
B9 B10 1.732(5) . ?
B9 B11 1.755(6) . ?
B10 H10 1.1000 . ?
B10 B11 1.775(5) . ?
B11 H11A 1.1000 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C0AA C5 N2 -56.5(5) . . . . ?
O1 C1AA C4AA N2 56.8(5) . . . . ?
N1 C3 C4 O2 110.6(4) . . . . ?
N1 C3 C4 N2 -71.0(4) . . . . ?
C0AA O1 C1AA C4AA -60.5(6) . . . . ?
C1 B1 B2 C2AA 114.6(3) . . . . ?
C1 B1 B2 B3 -32.8(2) . . . . ?
C1 B1 B2 B7 -132.8(3) . . . . ?
C1 B1 B2 B8 -95.1(2) . . . . ?
C1 B1 B5 C6 131.2(2) . . . . ?
C1 B1 B5 C43 -118.2(3) . . . . ?
C1 B1 B5 B4 33.6(2) . . . . ?
C1 B1 B5 B10 95.3(3) . . . . ?
C1 B1 B7 C6 -95.6(3) . . . . ?
C1 B1 B7 B2 40.5(2) . . . . ?
C1 B1 B7 B8 2.1(3) . . . . ?
C1 B1 B7 B11 -61.8(3) . . . . ?
C1 B2 B3 C23 113.3(3) . . . . ?
C1 B2 B3 B4 -33.5(2) . . . . ?
C1 B2 B3 B8 -133.0(3) . . . . ?
C1 B2 B3 B9 -96.2(2) . . . . ?
C1 B2 B7 C6 -1.7(3) . . . . ?
C1 B2 B7 B1 -40.4(2) . . . . ?
C1 B2 B7 B8 97.1(2) . . . . ?
C1 B2 B7 B11 61.8(3) . . . . ?
C1 B2 B8 B3 39.5(2) . . . . ?
C1 B2 B8 B7 -98.6(2) . . . . ?
C1 B2 B8 B9 1.5(3) . . . . ?
C1 B2 B8 B11 -63.1(3) . . . . ?
C1 B3 B4 C33 119.3(3) . . . . ?
C1 B3 B4 B5 -33.2(2) . . . . ?
C1 B3 B4 B9 -131.0(3) . . . . ?
C1 B3 B4 B10 -95.0(2) . . . . ?
C1 B3 B8 B2 -40.3(2) . . . . ?
C1 B3 B8 B7 -2.4(3) . . . . ?
C1 B3 B8 B9 97.3(2) . . . . ?
C1 B3 B8 B11 62.3(3) . . . . ?
C1 B3 B9 B4 41.6(2) . . . . ?
C1 B3 B9 B8 -98.0(2) . . . . ?
C1 B3 B9 B10 3.9(3) . . . . ?
C1 B3 B9 B11 -62.2(3) . . . . ?
C1 B4 B5 C6 -94.2(2) . . . . ?
C1 B4 B5 C43 116.6(3) . . . . ?
C1 B4 B5 B1 -33.5(2) . . . . ?
C1 B4 B5 B10 -131.1(3) . . . . ?
C1 B4 B9 B3 -41.0(2) . . . . ?
C1 B4 B9 B8 -3.0(3) . . . . ?
C1 B4 B9 B10 97.6(2) . . . . ?
C1 B4 B9 B11 63.3(3) . . . . ?
C1 B4 B10 C6 2.6(3) . . . . ?
C1 B4 B10 B5 41.2(2) . . . . ?
C1 B4 B10 B9 -96.0(2) . . . . ?
C1 B4 B10 B11 -62.2(3) . . . . ?
C1 B5 B10 C6 96.1(2) . . . . ?
C1 B5 B10 B4 -41.3(2) . . . . ?
C1 B5 B10 B9 -2.2(3) . . . . ?
C1 B5 B10 B11 62.4(3) . . . . ?
C1AA O1 C0AA C5 60.3(6) . . . . ?
C2 N1 C3 C4 -118.1(3) . . . . ?
C2 C1 B1 C6 155.5(2) . . . . ?
C2 C1 B1 C53 14.5(4) . . . . ?
C2 C1 B1 B2 -102.8(3) . . . . ?
C2 C1 B1 B5 114.6(3) . . . . ?
C2 C1 B1 B7 -143.1(3) . . . . ?
C2 C1 B2 C2AA 2.9(4) . . . . ?
C2 C1 B2 B1 110.9(3) . . . . ?
C2 C1 B2 B3 -106.7(3) . . . . ?
C2 C1 B2 B7 151.5(2) . . . . ?
C2 C1 B2 B8 -146.8(2) . . . . ?
C2 C1 B3 C23 -8.9(4) . . . . ?
C2 C1 B3 B2 104.8(3) . . . . ?
C2 C1 B3 B4 -112.8(3) . . . . ?
C2 C1 B3 B8 144.8(2) . . . . ?
C2 C1 B3 B9 -154.8(2) . . . . ?
C2 C1 B4 C33 -4.7(4) . . . . ?
C2 C1 B4 B3 103.8(3) . . . . ?
C2 C1 B4 B5 -113.7(3) . . . . ?
C2 C1 B4 B9 144.6(3) . . . . ?
C2 C1 B4 B10 -155.1(2) . . . . ?
C2 C1 B5 C6 -148.6(2) . . . . ?
C2 C1 B5 C43 -2.2(4) . . . . ?
C2 C1 B5 B1 -108.0(3) . . . . ?
C2 C1 B5 B4 109.9(3) . . . . ?
C2 C1 B5 B10 151.3(3) . . . . ?
C2AA C11 C12 C13 0.1(5) . . . . ?
C2AA B2 B3 C1 -113.5(3) . . . . ?
C2AA B2 B3 C23 -0.2(5) . . . . ?
C2AA B2 B3 B4 -147.0(3) . . . . ?
C2AA B2 B3 B8 113.6(3) . . . . ?
C2AA B2 B3 B9 150.3(3) . . . . ?
C2AA B2 B7 C6 147.6(3) . . . . ?
C2AA B2 B7 B1 108.9(3) . . . . ?
C2AA B2 B7 B8 -113.6(3) . . . . ?
C2AA B2 B7 B11 -148.9(3) . . . . ?
C2AA B2 B8 B3 -110.4(3) . . . . ?
C2AA B2 B8 B7 111.5(3) . . . . ?
C2AA B2 B8 B9 -148.4(3) . . . . ?
C2AA B2 B8 B11 147.1(3) . . . . ?
C3 N1 C2 C1 -177.9(3) . . . . ?
C4 N2 C4AA C1AA 124.5(4) . . . . ?
C4 N2 C5 C0AA -124.9(4) . . . . ?
C4AA N2 C4 O2 3.4(6) . . . . ?
C4AA N2 C4 C3 -174.9(3) . . . . ?
C4AA N2 C5 C0AA 54.9(5) . . . . ?
C5 N2 C4 O2 -176.8(4) . . . . ?
C5 N2 C4 C3 4.9(6) . . . . ?
C5 N2 C4AA C1AA -55.3(5) . . . . ?
C6 B1 B2 C1 94.2(2) . . . . ?
C6 B1 B2 C2AA -151.2(3) . . . . ?
C6 B1 B2 B3 61.4(3) . . . . ?
C6 B1 B2 B7 -38.5(2) . . . . ?
C6 B1 B2 B8 -0.8(3) . . . . ?
C6 B1 B5 C1 -131.2(2) . . . . ?
C6 B1 B5 C43 110.6(3) . . . . ?
C6 B1 B5 B4 -97.6(3) . . . . ?
C6 B1 B5 B10 -35.9(2) . . . . ?
C6 B1 B7 B2 136.1(3) . . . . ?
C6 B1 B7 B8 97.7(3) . . . . ?
C6 B1 B7 B11 33.8(3) . . . . ?
C6 B5 B10 B4 -137.4(3) . . . . ?
C6 B5 B10 B9 -98.3(3) . . . . ?
C6 B5 B10 B11 -33.7(3) . . . . ?
C6 B7 B8 B2 101.4(3) . . . . ?
C6 B7 B8 B3 62.6(3) . . . . ?
C6 B7 B8 B9 -0.7(4) . . . . ?
C6 B7 B8 B11 -39.6(3) . . . . ?
C6 B7 B11 B8 134.8(3) . . . . ?
C6 B7 B11 B9 97.3(3) . . . . ?
C6 B7 B11 B10 36.0(3) . . . . ?
C6 B10 B11 B7 -36.5(3) . . . . ?
C6 B10 B11 B8 -98.6(3) . . . . ?
C6 B10 B11 B9 -135.1(3) . . . . ?
C11 C2AA C15 C14 0.7(5) . . . . ?
C11 C2AA B2 C1 113.0(3) . . . . ?
C11 C2AA B2 B1 41.5(4) . . . . ?
C11 C2AA B2 B3 -176.0(3) . . . . ?
C11 C2AA B2 B7 -29.9(4) . . . . ?
C11 C2AA B2 B8 -103.6(4) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C11 C12 C13 C16 -177.7(3) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C12 C13 C16 C17 -74.2(8) . . . . ?
C12 C13 C16 C19 48.3(10) . . . . ?
C12 C13 C16 C21 176.0(6) . . . . ?
C12 C13 C16 C18 -6.9(10) . . . . ?
C12 C13 C16 C20 101.9(7) . . . . ?
C12 C13 C16 C22 -136.7(11) . . . . ?
C13 C14 C15 C2AA 0.1(5) . . . . ?
C14 C13 C16 C17 107.4(8) . . . . ?
C14 C13 C16 C19 -130.1(10) . . . . ?
C14 C13 C16 C21 -2.4(7) . . . . ?
C14 C13 C16 C18 174.7(9) . . . . ?
C14 C13 C16 C20 -76.5(7) . . . . ?
C14 C13 C16 C22 44.9(11) . . . . ?
C15 C2AA C11 C12 -0.8(5) . . . . ?
C15 C2AA B2 C1 -72.9(4) . . . . ?
C15 C2AA B2 B1 -144.4(3) . . . . ?
C15 C2AA B2 B3 -1.9(5) . . . . ?
C15 C2AA B2 B7 144.3(3) . . . . ?
C15 C2AA B2 B8 70.6(4) . . . . ?
C16 C13 C14 C15 177.6(3) . . . . ?
C23 C24 C25 C26 1.5(6) . . . . ?
C23 B3 B4 C1 -116.1(3) . . . . ?
C23 B3 B4 C33 3.2(4) . . . . ?
C23 B3 B4 B5 -149.2(3) . . . . ?
C23 B3 B4 B9 112.9(3) . . . . ?
C23 B3 B4 B10 148.9(3) . . . . ?
C23 B3 B8 B2 113.2(3) . . . . ?
C23 B3 B8 B7 151.1(3) . . . . ?
C23 B3 B8 B9 -109.2(3) . . . . ?
C23 B3 B8 B11 -144.2(3) . . . . ?
C23 B3 B9 B4 -105.5(3) . . . . ?
C23 B3 B9 B8 114.9(3) . . . . ?
C23 B3 B9 B10 -143.2(3) . . . . ?
C23 B3 B9 B11 150.7(3) . . . . ?
C24 C23 C28 C27 3.4(5) . . . . ?
C24 C23 B3 C1 160.8(3) . . . . ?
C24 C23 B3 B2 86.5(4) . . . . ?
C24 C23 B3 B4 -129.3(3) . . . . ?
C24 C23 B3 B8 12.8(5) . . . . ?
C24 C23 B3 B9 -59.4(4) . . . . ?
C24 C25 C26 C27 1.7(6) . . . . ?
C24 C25 C26 C29 -175.6(3) . . . . ?
C25 C26 C27 C28 -2.2(5) . . . . ?
C25 C26 C29 C30 -56.3(5) . . . . ?
C25 C26 C29 C31 61.1(4) . . . . ?
C25 C26 C29 C32 -179.7(4) . . . . ?
C26 C27 C28 C23 -0.4(5) . . . . ?
C27 C26 C29 C30 126.6(4) . . . . ?
C27 C26 C29 C31 -116.0(4) . . . . ?
C27 C26 C29 C32 3.1(5) . . . . ?
C28 C23 C24 C25 -3.9(5) . . . . ?
C28 C23 B3 C1 -26.3(5) . . . . ?
C28 C23 B3 B2 -100.6(4) . . . . ?
C28 C23 B3 B4 43.6(4) . . . . ?
C28 C23 B3 B8 -174.4(3) . . . . ?
C28 C23 B3 B9 113.5(4) . . . . ?
C29 C26 C27 C28 175.0(3) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C33 B4 B5 C1 -119.3(3) . . . . ?
C33 B4 B5 C6 146.5(3) . . . . ?
C33 B4 B5 C43 -2.7(5) . . . . ?
C33 B4 B5 B1 -152.9(3) . . . . ?
C33 B4 B5 B10 109.6(3) . . . . ?
C33 B4 B9 B3 111.3(3) . . . . ?
C33 B4 B9 B8 149.3(3) . . . . ?
C33 B4 B9 B10 -110.0(3) . . . . ?
C33 B4 B9 B11 -144.3(3) . . . . ?
C33 B4 B10 C6 -150.8(3) . . . . ?
C33 B4 B10 B5 -112.1(3) . . . . ?
C33 B4 B10 B9 110.6(3) . . . . ?
C33 B4 B10 B11 144.4(3) . . . . ?
C34 C33 C38 C37 3.5(5) . . . . ?
C34 C33 B4 C1 121.0(3) . . . . ?
C34 C33 B4 B3 47.0(5) . . . . ?
C34 C33 B4 B5 -164.6(3) . . . . ?
C34 C33 B4 B9 -23.0(5) . . . . ?
C34 C33 B4 B10 -93.5(4) . . . . ?
C34 C35 C36 C37 2.2(6) . . . . ?
C34 C35 C36 C39 -176.5(4) . . . . ?
C35 C36 C37 C38 -2.2(6) . . . . ?
C35 C36 C39 C40 -86.0(5) . . . . ?
C35 C36 C39 C41 32.9(6) . . . . ?
C35 C36 C39 C42 150.4(5) . . . . ?
C36 C37 C38 C33 -0.7(6) . . . . ?
C37 C36 C39 C40 95.4(5) . . . . ?
C37 C36 C39 C41 -145.7(5) . . . . ?
C37 C36 C39 C42 -28.2(6) . . . . ?
C38 C33 C34 C35 -3.6(5) . . . . ?
C38 C33 B4 C1 -65.2(5) . . . . ?
C38 C33 B4 B3 -139.2(3) . . . . ?
C38 C33 B4 B5 9.2(5) . . . . ?
C38 C33 B4 B9 150.8(3) . . . . ?
C38 C33 B4 B10 80.4(4) . . . . ?
C39 C36 C37 C38 176.5(4) . . . . ?
C43 C44 C45 C46 -0.6(5) . . . . ?
C43 B5 B10 C6 -109.2(3) . . . . ?
C43 B5 B10 B4 113.4(3) . . . . ?
C43 B5 B10 B9 152.5(3) . . . . ?
C43 B5 B10 B11 -142.9(3) . . . . ?
C44 C43 C48 C47 -0.5(4) . . . . ?
C44 C43 B5 C1 150.8(3) . . . . ?
C44 C43 B5 C6 -68.9(4) . . . . ?
C44 C43 B5 B1 -137.4(3) . . . . ?
C44 C43 B5 B4 75.8(4) . . . . ?
C44 C43 B5 B10 2.6(5) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C44 C45 C46 C49 -178.6(3) . . . . ?
C45 C46 C47 C48 0.4(5) . . . . ?
C45 C46 C49 C50 -159.3(4) . . . . ?
C45 C46 C49 C51 -40.0(6) . . . . ?
C45 C46 C49 C52 78.4(6) . . . . ?
C46 C47 C48 C43 -0.1(5) . . . . ?
C47 C46 C49 C50 22.3(6) . . . . ?
C47 C46 C49 C51 141.6(5) . . . . ?
C47 C46 C49 C52 -100.0(5) . . . . ?
C48 C43 C44 C45 0.9(5) . . . . ?
C48 C43 B5 C1 -31.7(4) . . . . ?
C48 C43 B5 C6 108.7(4) . . . . ?
C48 C43 B5 B1 40.1(4) . . . . ?
C48 C43 B5 B4 -106.7(4) . . . . ?
C48 C43 B5 B10 -179.9(3) . . . . ?
C49 C46 C47 C48 178.9(3) . . . . ?
C53 C54 C55 C56 1.2(5) . . . . ?
C53 B1 B2 C1 -109.8(4) . . . . ?
C53 B1 B2 C2AA 4.8(5) . . . . ?
C53 B1 B2 B3 -142.6(3) . . . . ?
C53 B1 B2 B7 117.5(4) . . . . ?
C53 B1 B2 B8 155.1(3) . . . . ?
C53 B1 B5 C1 114.7(3) . . . . ?
C53 B1 B5 C6 -114.1(3) . . . . ?
C53 B1 B5 C43 -3.5(4) . . . . ?
C53 B1 B5 B4 148.3(3) . . . . ?
C53 B1 B5 B10 -150.0(3) . . . . ?
C53 B1 B7 C6 108.7(4) . . . . ?
C53 B1 B7 B2 -115.2(4) . . . . ?
C53 B1 B7 B8 -153.5(3) . . . . ?
C53 B1 B7 B11 142.5(3) . . . . ?
C54 C53 C58 C57 -4.2(5) . . . . ?
C54 C53 B1 C1 134.3(3) . . . . ?
C54 C53 B1 C6 1.0(4) . . . . ?
C54 C53 B1 B2 -151.5(3) . . . . ?
C54 C53 B1 B5 67.9(4) . . . . ?
C54 C53 B1 B7 -74.1(4) . . . . ?
C54 C55 C56 C57 -5.6(5) . . . . ?
C54 C55 C56 C59 172.0(3) . . . . ?
C55 C56 C57 C58 5.1(5) . . . . ?
C55 C56 C59 C60 -98.2(5) . . . . ?
C55 C56 C59 C61 145.3(4) . . . . ?
C55 C56 C59 C62 22.7(5) . . . . ?
C56 C57 C58 C53 -0.2(5) . . . . ?
C57 C56 C59 C60 79.4(5) . . . . ?
C57 C56 C59 C61 -37.1(5) . . . . ?
C57 C56 C59 C62 -159.8(4) . . . . ?
C58 C53 C54 C55 3.7(4) . . . . ?
C58 C53 B1 C1 -35.3(4) . . . . ?
C58 C53 B1 C6 -168.6(3) . . . . ?
C58 C53 B1 B2 38.9(5) . . . . ?
C58 C53 B1 B5 -101.8(3) . . . . ?
C58 C53 B1 B7 116.3(4) . . . . ?
C59 C56 C57 C58 -172.6(3) . . . . ?
B1 C1 C2 N1 -107.8(3) . . . . ?
B1 C1 B2 C2AA -108.0(3) . . . . ?
B1 C1 B2 B3 142.4(3) . . . . ?
B1 C1 B2 B7 40.6(2) . . . . ?
B1 C1 B2 B8 102.3(3) . . . . ?
B1 C1 B3 C23 -149.7(3) . . . . ?
B1 C1 B3 B2 -36.0(2) . . . . ?
B1 C1 B3 B4 106.4(3) . . . . ?
B1 C1 B3 B8 4.0(3) . . . . ?
B1 C1 B3 B9 64.4(3) . . . . ?
B1 C1 B4 C33 146.1(3) . . . . ?
B1 C1 B4 B3 -105.3(3) . . . . ?
B1 C1 B4 B5 37.2(2) . . . . ?
B1 C1 B4 B9 -64.5(3) . . . . ?
B1 C1 B4 B10 -4.2(3) . . . . ?
B1 C1 B5 C6 -40.6(2) . . . . ?
B1 C1 B5 C43 105.8(3) . . . . ?
B1 C1 B5 B4 -142.0(2) . . . . ?
B1 C1 B5 B10 -100.7(3) . . . . ?
B1 C6 B5 C1 41.0(2) . . . . ?
B1 C6 B5 C43 -107.9(3) . . . . ?
B1 C6 B5 B4 101.6(2) . . . . ?
B1 C6 B5 B10 138.6(3) . . . . ?
B1 C6 B7 B2 -39.8(2) . . . . ?
B1 C6 B7 B8 -103.0(3) . . . . ?
B1 C6 B7 B11 -142.7(3) . . . . ?
B1 C6 B10 B4 -0.2(3) . . . . ?
B1 C6 B10 B5 -39.7(2) . . . . ?
B1 C6 B10 B9 64.1(3) . . . . ?
B1 C6 B10 B11 103.7(3) . . . . ?
B1 C6 B11 B7 34.8(3) . . . . ?
B1 C6 B11 B8 -4.6(3) . . . . ?
B1 C6 B11 B9 -65.2(3) . . . . ?
B1 C6 B11 B10 -103.6(3) . . . . ?
B1 C53 C54 C55 -166.7(3) . . . . ?
B1 C53 C58 C57 165.7(3) . . . . ?
B1 B2 B3 C1 33.3(2) . . . . ?
B1 B2 B3 C23 146.6(3) . . . . ?
B1 B2 B3 B4 -0.3(3) . . . . ?
B1 B2 B3 B8 -99.7(3) . . . . ?
B1 B2 B3 B9 -63.0(3) . . . . ?
B1 B2 B7 C6 38.7(2) . . . . ?
B1 B2 B7 B8 137.5(2) . . . . ?
B1 B2 B7 B11 102.2(3) . . . . ?
B1 B2 B8 B3 100.6(3) . . . . ?
B1 B2 B8 B7 -37.5(2) . . . . ?
B1 B2 B8 B9 62.6(3) . . . . ?
B1 B2 B8 B11 -1.9(3) . . . . ?
B1 B5 B10 C6 35.6(2) . . . . ?
B1 B5 B10 B4 -101.9(2) . . . . ?
B1 B5 B10 B9 -62.8(3) . . . . ?
B1 B5 B10 B11 1.8(3) . . . . ?
B1 B7 B8 B2 39.0(2) . . . . ?
B1 B7 B8 B3 0.2(4) . . . . ?
B1 B7 B8 B9 -63.1(3) . . . . ?
B1 B7 B8 B11 -102.0(3) . . . . ?
B1 B7 B11 C6 -33.5(3) . . . . ?
B1 B7 B11 B8 101.3(3) . . . . ?
B1 B7 B11 B9 63.8(3) . . . . ?
B1 B7 B11 B10 2.5(4) . . . . ?
B2 C1 C2 N1 -177.2(3) . . . . ?
B2 C1 B1 C6 -101.7(3) . . . . ?
B2 C1 B1 C53 117.3(3) . . . . ?
B2 C1 B1 B5 -142.6(3) . . . . ?
B2 C1 B1 B7 -40.3(2) . . . . ?
B2 C1 B3 C23 -113.7(3) . . . . ?
B2 C1 B3 B4 142.4(3) . . . . ?
B2 C1 B3 B8 40.0(2) . . . . ?
B2 C1 B3 B9 100.4(3) . . . . ?
B2 C1 B4 C33 -145.2(3) . . . . ?
B2 C1 B4 B3 -36.6(2) . . . . ?
B2 C1 B4 B5 105.8(3) . . . . ?
B2 C1 B4 B9 4.1(3) . . . . ?
B2 C1 B4 B10 64.4(3) . . . . ?
B2 C1 B5 C6 -4.6(3) . . . . ?
B2 C1 B5 C43 141.7(3) . . . . ?
B2 C1 B5 B1 35.9(2) . . . . ?
B2 C1 B5 B4 -106.1(3) . . . . ?
B2 C1 B5 B10 -64.8(3) . . . . ?
B2 C2AA C11 C12 173.8(3) . . . . ?
B2 C2AA C15 C14 -173.6(3) . . . . ?
B2 B1 B5 C1 -33.3(2) . . . . ?
B2 B1 B5 C6 97.9(3) . . . . ?
B2 B1 B5 C43 -151.5(3) . . . . ?
B2 B1 B5 B4 0.3(3) . . . . ?
B2 B1 B5 B10 62.0(3) . . . . ?
B2 B1 B7 C6 -136.1(3) . . . . ?
B2 B1 B7 B8 -38.4(2) . . . . ?
B2 B1 B7 B11 -102.4(3) . . . . ?
B2 B3 B4 C1 33.6(2) . . . . ?
B2 B3 B4 C33 152.9(3) . . . . ?
B2 B3 B4 B5 0.4(3) . . . . ?
B2 B3 B4 B9 -97.4(3) . . . . ?
B2 B3 B4 B10 -61.4(3) . . . . ?
B2 B3 B8 B7 37.9(2) . . . . ?
B2 B3 B8 B9 137.5(3) . . . . ?
B2 B3 B8 B11 102.6(3) . . . . ?
B2 B3 B9 B4 102.9(2) . . . . ?
B2 B3 B9 B8 -36.7(2) . . . . ?
B2 B3 B9 B10 65.2(3) . . . . ?
B2 B3 B9 B11 -0.9(3) . . . . ?
B2 B7 B8 B3 -38.9(2) . . . . ?
B2 B7 B8 B9 -102.2(3) . . . . ?
B2 B7 B8 B11 -141.1(3) . . . . ?
B2 B7 B11 C6 -99.5(3) . . . . ?
B2 B7 B11 B8 35.4(2) . . . . ?
B2 B7 B11 B9 -2.1(3) . . . . ?
B2 B7 B11 B10 -63.5(3) . . . . ?
B2 B8 B9 B3 39.2(2) . . . . ?
B2 B8 B9 B4 1.0(4) . . . . ?
B2 B8 B9 B10 -63.8(4) . . . . ?
B2 B8 B9 B11 -102.5(3) . . . . ?
B2 B8 B11 C6 3.9(3) . . . . ?
B2 B8 B11 B7 -35.3(2) . . . . ?
B2 B8 B11 B9 101.2(3) . . . . ?
B2 B8 B11 B10 64.6(3) . . . . ?
B3 C1 C2 N1 113.3(3) . . . . ?
B3 C1 B1 C6 -65.3(3) . . . . ?
B3 C1 B1 C53 153.7(3) . . . . ?
B3 C1 B1 B2 36.4(2) . . . . ?
B3 C1 B1 B5 -106.2(3) . . . . ?
B3 C1 B1 B7 -3.9(3) . . . . ?
B3 C1 B2 C2AA 109.6(3) . . . . ?
B3 C1 B2 B1 -142.4(3) . . . . ?
B3 C1 B2 B7 -101.8(3) . . . . ?
B3 C1 B2 B8 -40.1(2) . . . . ?
B3 C1 B4 C33 -108.6(4) . . . . ?
B3 C1 B4 B5 142.5(3) . . . . ?
B3 C1 B4 B9 40.8(2) . . . . ?
B3 C1 B4 B10 101.1(3) . . . . ?
B3 C1 B5 C6 65.1(3) . . . . ?
B3 C1 B5 C43 -148.5(3) . . . . ?
B3 C1 B5 B1 105.7(3) . . . . ?
B3 C1 B5 B4 -36.3(2) . . . . ?
B3 C1 B5 B10 5.0(3) . . . . ?
B3 C23 C24 C25 169.6(3) . . . . ?
B3 C23 C28 C27 -169.7(3) . . . . ?
B3 B2 B7 C6 -61.9(3) . . . . ?
B3 B2 B7 B1 -100.6(2) . . . . ?
B3 B2 B7 B8 36.9(2) . . . . ?
B3 B2 B7 B11 1.6(3) . . . . ?
B3 B2 B8 B7 -138.1(3) . . . . ?
B3 B2 B8 B9 -38.0(2) . . . . ?
B3 B2 B8 B11 -102.6(3) . . . . ?
B3 B4 B5 C1 33.1(2) . . . . ?
B3 B4 B5 C6 -61.1(3) . . . . ?
B3 B4 B5 C43 149.6(3) . . . . ?
B3 B4 B5 B1 -0.5(3) . . . . ?
B3 B4 B5 B10 -98.0(3) . . . . ?
B3 B4 B9 B8 38.0(3) . . . . ?
B3 B4 B9 B10 138.7(3) . . . . ?
B3 B4 B9 B11 104.3(3) . . . . ?
B3 B4 B10 C6 63.0(3) . . . . ?
B3 B4 B10 B5 101.6(2) . . . . ?
B3 B4 B10 B9 -35.6(2) . . . . ?
B3 B4 B10 B11 -1.8(3) . . . . ?
B3 B8 B9 B4 -38.2(3) . . . . ?
B3 B8 B9 B10 -103.0(3) . . . . ?
B3 B8 B9 B11 -141.7(3) . . . . ?
B3 B8 B11 C6 -62.7(3) . . . . ?
B3 B8 B11 B7 -102.0(3) . . . . ?
B3 B8 B11 B9 34.6(2) . . . . ?
B3 B8 B11 B10 -2.0(3) . . . . ?
B3 B9 B10 C6 -65.0(3) . . . . ?
B3 B9 B10 B4 38.5(2) . . . . ?
B3 B9 B10 B5 -1.1(4) . . . . ?
B3 B9 B10 B11 -104.8(3) . . . . ?
B3 B9 B11 C6 63.4(3) . . . . ?
B3 B9 B11 B7 1.9(3) . . . . ?
B3 B9 B11 B8 -36.1(2) . . . . ?
B3 B9 B11 B10 101.7(3) . . . . ?
B4 C1 C2 N1 42.0(4) . . . . ?
B4 C1 B1 C6 4.1(3) . . . . ?
B4 C1 B1 C53 -137.0(3) . . . . ?
B4 C1 B1 B2 105.8(3) . . . . ?
B4 C1 B1 B5 -36.9(2) . . . . ?
B4 C1 B1 B7 65.5(3) . . . . ?
B4 C1 B2 C2AA 146.1(3) . . . . ?
B4 C1 B2 B1 -105.9(3) . . . . ?
B4 C1 B2 B3 36.5(2) . . . . ?
B4 C1 B2 B7 -65.3(3) . . . . ?
B4 C1 B2 B8 -3.6(3) . . . . ?
B4 C1 B3 C23 103.9(3) . . . . ?
B4 C1 B3 B2 -142.4(3) . . . . ?
B4 C1 B3 B8 -102.4(3) . . . . ?
B4 C1 B3 B9 -42.0(2) . . . . ?
B4 C1 B5 C6 101.5(2) . . . . ?
B4 C1 B5 C43 -112.2(3) . . . . ?
B4 C1 B5 B1 142.0(2) . . . . ?
B4 C1 B5 B10 41.3(2) . . . . ?
B4 C33 C34 C35 170.7(4) . . . . ?
B4 C33 C38 C37 -170.6(3) . . . . ?
B4 B3 B8 B2 -101.6(2) . . . . ?
B4 B3 B8 B7 -63.7(3) . . . . ?
B4 B3 B8 B9 35.9(2) . . . . ?
B4 B3 B8 B11 1.0(3) . . . . ?
B4 B3 B9 B8 -139.6(3) . . . . ?
B4 B3 B9 B10 -37.7(2) . . . . ?
B4 B3 B9 B11 -103.8(3) . . . . ?
B4 B5 B10 C6 137.4(3) . . . . ?
B4 B5 B10 B9 39.1(2) . . . . ?
B4 B5 B10 B11 103.7(3) . . . . ?
B4 B9 B10 C6 -103.5(3) . . . . ?
B4 B9 B10 B5 -39.7(2) . . . . ?
B4 B9 B10 B11 -143.3(3) . . . . ?
B4 B9 B11 C6 -4.3(3) . . . . ?
B4 B9 B11 B7 -65.8(3) . . . . ?
B4 B9 B11 B8 -103.8(3) . . . . ?
B4 B9 B11 B10 34.0(3) . . . . ?
B4 B10 B11 C6 101.0(3) . . . . ?
B4 B10 B11 B7 64.6(3) . . . . ?
B4 B10 B11 B8 2.4(3) . . . . ?
B4 B10 B11 B9 -34.1(2) . . . . ?
B5 C1 C2 N1 -32.9(4) . . . . ?
B5 C1 B1 C6 40.9(2) . . . . ?
B5 C1 B1 C53 -100.1(3) . . . . ?
B5 C1 B1 B2 142.6(3) . . . . ?
B5 C1 B1 B7 102.3(3) . . . . ?
B5 C1 B2 C2AA -144.5(3) . . . . ?
B5 C1 B2 B1 -36.5(2) . . . . ?
B5 C1 B2 B3 105.9(3) . . . . ?
B5 C1 B2 B7 4.1(3) . . . . ?
B5 C1 B2 B8 65.8(3) . . . . ?
B5 C1 B3 C23 140.2(3) . . . . ?
B5 C1 B3 B2 -106.1(3) . . . . ?
B5 C1 B3 B4 36.3(2) . . . . ?
B5 C1 B3 B8 -66.1(3) . . . . ?
B5 C1 B3 B9 -5.6(3) . . . . ?
B5 C1 B4 C33 109.0(3) . . . . ?
B5 C1 B4 B3 -142.5(3) . . . . ?
B5 C1 B4 B9 -101.7(3) . . . . ?
B5 C1 B4 B10 -41.4(2) . . . . ?
B5 C6 B1 C1 -40.7(2) . . . . ?
B5 C6 B1 C53 100.7(3) . . . . ?
B5 C6 B1 B2 -101.8(2) . . . . ?
B5 C6 B1 B7 -139.9(3) . . . . ?
B5 C6 B7 B1 38.7(2) . . . . ?
B5 C6 B7 B2 -1.1(3) . . . . ?
B5 C6 B7 B8 -64.3(3) . . . . ?
B5 C6 B7 B11 -104.0(3) . . . . ?
B5 C6 B10 B4 39.4(2) . . . . ?
B5 C6 B10 B9 103.8(3) . . . . ?
B5 C6 B10 B11 143.4(3) . . . . ?
B5 C6 B11 B7 104.1(3) . . . . ?
B5 C6 B11 B8 64.8(3) . . . . ?
B5 C6 B11 B9 4.1(3) . . . . ?
B5 C6 B11 B10 -34.3(3) . . . . ?
B5 C43 C44 C45 178.6(3) . . . . ?
B5 C43 C48 C47 -178.1(3) . . . . ?
B5 B1 B2 C1 32.8(2) . . . . ?
B5 B1 B2 C2AA 147.4(3) . . . . ?
B5 B1 B2 B3 0.0(3) . . . . ?
B5 B1 B2 B7 -100.0(3) . . . . ?
B5 B1 B2 B8 -62.3(3) . . . . ?
B5 B1 B7 C6 -35.2(2) . . . . ?
B5 B1 B7 B2 100.9(3) . . . . ?
B5 B1 B7 B8 62.5(3) . . . . ?
B5 B1 B7 B11 -1.5(3) . . . . ?
B5 B4 B9 B3 -101.4(2) . . . . ?
B5 B4 B9 B8 -63.5(3) . . . . ?
B5 B4 B9 B10 37.2(2) . . . . ?
B5 B4 B9 B11 2.9(3) . . . . ?
B5 B4 B10 C6 -38.6(2) . . . . ?
B5 B4 B10 B9 -137.2(3) . . . . ?
B5 B4 B10 B11 -103.5(3) . . . . ?
B5 B10 B11 C6 33.8(3) . . . . ?
B5 B10 B11 B7 -2.7(4) . . . . ?
B5 B10 B11 B8 -64.8(3) . . . . ?
B5 B10 B11 B9 -101.4(3) . . . . ?
B7 C6 B1 C1 99.2(2) . . . . ?
B7 C6 B1 C53 -119.4(3) . . . . ?
B7 C6 B1 B2 38.1(2) . . . . ?
B7 C6 B1 B5 139.9(3) . . . . ?
B7 C6 B5 C1 3.4(3) . . . . ?
B7 C6 B5 C43 -145.6(3) . . . . ?
B7 C6 B5 B1 -37.6(2) . . . . ?
B7 C6 B5 B4 64.0(3) . . . . ?
B7 C6 B5 B10 100.9(3) . . . . ?
B7 C6 B10 B4 -65.9(3) . . . . ?
B7 C6 B10 B5 -105.4(3) . . . . ?
B7 C6 B10 B9 -1.6(4) . . . . ?
B7 C6 B10 B11 38.0(3) . . . . ?
B7 C6 B11 B8 -39.3(2) . . . . ?
B7 C6 B11 B9 -100.0(3) . . . . ?
B7 C6 B11 B10 -138.4(3) . . . . ?
B7 B1 B2 C1 132.8(3) . . . . ?
B7 B1 B2 C2AA -112.7(3) . . . . ?
B7 B1 B2 B3 99.9(3) . . . . ?
B7 B1 B2 B8 37.7(2) . . . . ?
B7 B1 B5 C1 -95.5(3) . . . . ?
B7 B1 B5 C6 35.7(2) . . . . ?
B7 B1 B5 C43 146.3(3) . . . . ?
B7 B1 B5 B4 -61.9(3) . . . . ?
B7 B1 B5 B10 -0.2(3) . . . . ?
B7 B2 B3 C1 95.8(3) . . . . ?
B7 B2 B3 C23 -150.9(3) . . . . ?
B7 B2 B3 B4 62.3(3) . . . . ?
B7 B2 B3 B8 -37.2(2) . . . . ?
B7 B2 B3 B9 -0.4(3) . . . . ?
B7 B2 B8 B3 138.1(3) . . . . ?
B7 B2 B8 B9 100.1(3) . . . . ?
B7 B2 B8 B11 35.5(2) . . . . ?
B7 B8 B9 B3 102.8(3) . . . . ?
B7 B8 B9 B4 64.6(4) . . . . ?
B7 B8 B9 B10 -0.3(4) . . . . ?
B7 B8 B9 B11 -39.0(3) . . . . ?
B7 B8 B11 C6 39.2(2) . . . . ?
B7 B8 B11 B9 136.6(3) . . . . ?
B7 B8 B11 B10 99.9(3) . . . . ?
B8 B2 B3 C1 133.0(3) . . . . ?
B8 B2 B3 C23 -113.7(3) . . . . ?
B8 B2 B3 B4 99.5(3) . . . . ?
B8 B2 B3 B9 36.8(2) . . . . ?
B8 B2 B7 C6 -98.8(3) . . . . ?
B8 B2 B7 B1 -137.5(2) . . . . ?
B8 B2 B7 B11 -35.3(2) . . . . ?
B8 B3 B4 C1 95.6(2) . . . . ?
B8 B3 B4 C33 -145.1(3) . . . . ?
B8 B3 B4 B5 62.4(3) . . . . ?
B8 B3 B4 B9 -35.5(2) . . . . ?
B8 B3 B4 B10 0.5(3) . . . . ?
B8 B3 B9 B4 139.6(2) . . . . ?
B8 B3 B9 B10 102.0(3) . . . . ?
B8 B3 B9 B11 35.8(2) . . . . ?
B8 B7 B11 C6 -134.8(3) . . . . ?
B8 B7 B11 B9 -37.5(2) . . . . ?
B8 B7 B11 B10 -98.8(3) . . . . ?
B8 B9 B10 C6 1.1(4) . . . . ?
B8 B9 B10 B4 104.7(3) . . . . ?
B8 B9 B10 B5 65.0(3) . . . . ?
B8 B9 B10 B11 -38.6(3) . . . . ?
B8 B9 B11 C6 99.5(3) . . . . ?
B8 B9 B11 B7 38.0(2) . . . . ?
B8 B9 B11 B10 137.8(3) . . . . ?
B9 B3 B4 C1 131.0(3) . . . . ?
B9 B3 B4 C33 -109.7(3) . . . . ?
B9 B3 B4 B5 97.9(3) . . . . ?
B9 B3 B4 B10 36.0(2) . . . . ?
B9 B3 B8 B2 -137.5(3) . . . . ?
B9 B3 B8 B7 -99.7(3) . . . . ?
B9 B3 B8 B11 -34.9(2) . . . . ?
B9 B4 B5 C1 93.9(2) . . . . ?
B9 B4 B5 C6 -0.2(3) . . . . ?
B9 B4 B5 C43 -149.5(3) . . . . ?
B9 B4 B5 B1 60.4(3) . . . . ?
B9 B4 B5 B10 -37.2(2) . . . . ?
B9 B4 B10 C6 98.6(3) . . . . ?
B9 B4 B10 B5 137.2(3) . . . . ?
B9 B4 B10 B11 33.8(2) . . . . ?
B9 B8 B11 C6 -97.3(3) . . . . ?
B9 B8 B11 B7 -136.6(3) . . . . ?
B9 B8 B11 B10 -36.6(2) . . . . ?
B9 B10 B11 C6 135.1(3) . . . . ?
B9 B10 B11 B7 98.7(3) . . . . ?
B9 B10 B11 B8 36.5(2) . . . . ?
B10 C6 B1 C1 -2.2(3) . . . . ?
B10 C6 B1 C53 139.2(3) . . . . ?
B10 C6 B1 B2 -63.3(3) . . . . ?
B10 C6 B1 B5 38.5(2) . . . . ?
B10 C6 B1 B7 -101.4(3) . . . . ?
B10 C6 B5 C1 -97.5(2) . . . . ?
B10 C6 B5 C43 113.5(3) . . . . ?
B10 C6 B5 B1 -138.6(3) . . . . ?
B10 C6 B5 B4 -37.0(2) . . . . ?
B10 C6 B7 B1 104.4(3) . . . . ?
B10 C6 B7 B2 64.6(3) . . . . ?
B10 C6 B7 B8 1.4(4) . . . . ?
B10 C6 B7 B11 -38.3(3) . . . . ?
B10 C6 B11 B7 138.4(3) . . . . ?
B10 C6 B11 B8 99.1(3) . . . . ?
B10 C6 B11 B9 38.4(3) . . . . ?
B10 B4 B5 C1 131.1(3) . . . . ?
B10 B4 B5 C6 36.9(2) . . . . ?
B10 B4 B5 C43 -112.3(4) . . . . ?
B10 B4 B5 B1 97.6(3) . . . . ?
B10 B4 B9 B3 -138.7(3) . . . . ?
B10 B4 B9 B8 -100.7(3) . . . . ?
B10 B4 B9 B11 -34.3(3) . . . . ?
B10 B9 B11 C6 -38.2(2) . . . . ?
B10 B9 B11 B7 -99.8(3) . . . . ?
B10 B9 B11 B8 -137.8(3) . . . . ?
B11 C6 B1 C1 64.5(3) . . . . ?
B11 C6 B1 C53 -154.2(3) . . . . ?
B11 C6 B1 B2 3.4(3) . . . . ?
B11 C6 B1 B5 105.2(3) . . . . ?
B11 C6 B1 B7 -34.7(3) . . . . ?
B11 C6 B5 C1 -63.1(3) . . . . ?
B11 C6 B5 C43 148.0(3) . . . . ?
B11 C6 B5 B1 -104.1(3) . . . . ?
B11 C6 B5 B4 -2.5(3) . . . . ?
B11 C6 B5 B10 34.5(3) . . . . ?
B11 C6 B7 B1 142.7(3) . . . . ?
B11 C6 B7 B2 102.9(3) . . . . ?
B11 C6 B7 B8 39.7(3) . . . . ?
B11 C6 B10 B4 -104.0(3) . . . . ?
B11 C6 B10 B5 -143.4(3) . . . . ?
B11 C6 B10 B9 -39.6(3) . . . . ?
B11 B7 B8 B2 141.1(3) . . . . ?
B11 B7 B8 B3 102.2(3) . . . . ?
B11 B7 B8 B9 38.9(3) . . . . ?
B11 B8 B9 B3 141.7(3) . . . . ?
B11 B8 B9 B4 103.5(3) . . . . ?
B11 B8 B9 B10 38.7(3) . . . . ?
B11 B9 B10 C6 39.8(3) . . . . ?
B11 B9 B10 B4 143.3(3) . . . . ?
B11 B9 B10 B5 103.6(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.723 -0.572 -0.741 1239.2 56.2 ?
2 0.113 0.275 0.700 0.0 0.0 ?
3 0.125 0.700 0.489 0.0 0.0 ?
4 0.175 0.688 0.244 0.0 0.0 ?
5 0.212 0.362 0.367 0.0 0.0 ?
6 0.438 0.588 0.433 0.0 0.0 ?
7 0.562 0.412 0.567 0.0 0.0 ?
8 0.787 0.637 0.633 0.0 0.0 ?
9 0.825 0.312 0.756 0.0 0.0 ?
10 0.875 0.300 0.511 0.0 0.0 ?
11 0.887 0.725 0.300 0.0 0.0 ?
