#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:31:00 +0300 (Thu, 05 May 2022) $
#$Revision: 274972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/44/7244407.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_7244407
loop_
_publ_author_name
'Wojtkiewicz, Kacper'
'Lough, Alan'
'Bender, Timothy P.'
_publ_section_title
;
 Analysis of the solvent effects on the crystal growth of peripherally
 chlorinated boron subphthalocyanines
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2791
_journal_page_last               2807
_journal_paper_doi               10.1039/D1CE01320C
_journal_volume                  24
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H10 B Cl6 I N6 O'
_chemical_formula_sum            'C30 H10 B Cl6 I N6 O'
_chemical_formula_weight         820.85
_chemical_name_systematic        IPhO-Cl6BsubPc
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     diff
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.8587(3)
_cell_length_b                   15.1167(3)
_cell_length_c                   23.9409(5)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.52
_cell_volume                     5739.4(2)
_computing_cell_refinement       APEX3
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         1.701
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       prism
_exptl_crystal_F_000             3200
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/heptane'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.808
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
; 
 Flack x determined using 5186 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.008(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13120
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0302
_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)+(0.0437P)²+1.5314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                11694
_reflns_number_total             13120
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01320c2.cif
_cod_data_source_block           d19227a_a
_cod_depositor_comments
'Adding full bibliography for 7244397--7244412.cif.'
_cod_database_code               7244407
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.694
_shelx_estimated_absorpt_t_max   0.808
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1A I 0.29722(2) 0.40475(2) 0.46171(2) 0.02293(8) Uani 1 1 d . . . . .
Cl1A Cl 0.92565(8) 0.00202(8) 0.70227(6) 0.0219(3) Uani 1 1 d . . . . .
Cl2A Cl 0.85928(9) 0.05232(10) 0.82080(6) 0.0281(3) Uani 1 1 d . . . . .
Cl3A Cl 0.23309(10) 0.15801(10) 0.88998(6) 0.0324(3) Uani 1 1 d . . . . .
Cl4A Cl 0.10654(9) 0.11348(10) 0.79197(7) 0.0315(3) Uani 1 1 d . . . . .
Cl5A Cl 0.29091(9) -0.08178(11) 0.42313(7) 0.0330(3) Uani 1 1 d . . . . .
Cl6A Cl 0.47967(10) -0.09613(9) 0.38499(6) 0.0275(3) Uani 1 1 d . . . . .
O1A O 0.5368(2) 0.3156(2) 0.61583(16) 0.0173(7) Uani 1 1 d . . . . .
N1A N 0.5819(3) 0.1822(3) 0.65813(18) 0.0149(8) Uani 1 1 d . . . . .
N2A N 0.5314(3) 0.2009(3) 0.75073(18) 0.0157(8) Uani 1 1 d . . . . .
N3A N 0.4390(3) 0.2203(3) 0.67271(18) 0.0151(8) Uani 1 1 d . . . . .
N4A N 0.3397(3) 0.1593(3) 0.60927(18) 0.0163(9) Uani 1 1 d . . . . .
N5A N 0.4842(3) 0.1653(3) 0.58527(18) 0.0150(8) Uani 1 1 d . . . . .
N6A N 0.6209(3) 0.1022(3) 0.57665(19) 0.0167(9) Uani 1 1 d . . . . .
C1A C 0.6370(3) 0.1310(3) 0.6283(2) 0.0156(10) Uani 1 1 d . . . . .
C2A C 0.7009(3) 0.1045(3) 0.6686(2) 0.0156(10) Uani 1 1 d . . . . .
C3A C 0.7765(3) 0.0595(3) 0.6625(2) 0.0159(10) Uani 1 1 d . . . . .
H3AA H 0.793689 0.038428 0.627786 0.019 Uiso 1 1 calc R U . . .
C4A C 0.8257(3) 0.0469(3) 0.7098(2) 0.0175(10) Uani 1 1 d . . . . .
C5A C 0.7971(3) 0.0720(4) 0.7627(2) 0.0183(11) Uani 1 1 d . . . . .
C6A C 0.7197(3) 0.1142(3) 0.7697(2) 0.0175(11) Uani 1 1 d . . . . .
H6AA H 0.699911 0.129187 0.805013 0.021 Uiso 1 1 calc R U . . .
C7A C 0.6736(3) 0.1331(3) 0.7223(2) 0.0145(10) Uani 1 1 d . . . . .
C8A C 0.5926(3) 0.1793(3) 0.7145(2) 0.0152(10) Uani 1 1 d . . . . .
C9A C 0.4547(3) 0.2155(3) 0.7287(2) 0.0155(10) Uani 1 1 d . . . . .
C10A C 0.3713(3) 0.2020(3) 0.7550(2) 0.0159(10) Uani 1 1 d . . . . .
C11A C 0.3475(3) 0.1929(3) 0.8104(2) 0.0188(11) Uani 1 1 d . . . . .
H11A H 0.385574 0.202823 0.839250 0.023 Uiso 1 1 calc R U . . .
C12A C 0.2640(4) 0.1681(3) 0.8213(2) 0.0212(11) Uani 1 1 d . . . . .
C13A C 0.2085(3) 0.1509(3) 0.7777(3) 0.0225(12) Uani 1 1 d . . . . .
C14A C 0.2312(3) 0.1608(3) 0.7224(2) 0.0197(11) Uani 1 1 d . . . . .
H14A H 0.193174 0.149751 0.693641 0.024 Uiso 1 1 calc R U . . .
C15A C 0.3137(3) 0.1881(3) 0.7113(2) 0.0160(10) Uani 1 1 d . . . . .
C16A C 0.3591(3) 0.1934(3) 0.6588(2) 0.0161(10) Uani 1 1 d . . . . .
C17A C 0.4035(3) 0.1414(3) 0.5746(2) 0.0146(10) Uani 1 1 d . . . . .
C18A C 0.4070(3) 0.0801(3) 0.5276(2) 0.0171(10) Uani 1 1 d . . . . .
C19A C 0.3446(3) 0.0347(3) 0.4998(2) 0.0207(11) Uani 1 1 d . . . . .
H19A H 0.288183 0.042228 0.509283 0.025 Uiso 1 1 calc R U . . .
C20A C 0.3678(3) -0.0225(3) 0.4574(2) 0.0199(10) Uani 1 1 d . . . . .
C21A C 0.4538(3) -0.0323(3) 0.4425(2) 0.0197(11) Uani 1 1 d . . . . .
C22A C 0.5174(3) 0.0086(3) 0.4723(2) 0.0196(11) Uani 1 1 d . . . . .
H22A H 0.573857 -0.001335 0.463724 0.024 Uiso 1 1 calc R U . . .
C23A C 0.4941(3) 0.0653(3) 0.5159(2) 0.0161(9) Uani 1 1 d . . . . .
C24A C 0.5429(3) 0.1150(3) 0.5573(2) 0.0166(10) Uani 1 1 d . . . . .
C25A C 0.4946(3) 0.3789(3) 0.5861(2) 0.0153(10) Uani 1 1 d . . . . .
C26A C 0.4309(3) 0.3602(3) 0.5482(2) 0.0184(11) Uani 1 1 d . . . . .
H26A H 0.414385 0.302196 0.541336 0.022 Uiso 1 1 calc R U . . .
C27A C 0.3920(3) 0.4313(3) 0.5203(2) 0.0190(10) Uani 1 1 d . . . . .
C28A C 0.4159(3) 0.5171(3) 0.5295(2) 0.0247(12) Uani 1 1 d . . . . .
H28A H 0.388221 0.563340 0.511612 0.030 Uiso 1 1 calc R U . . .
C29A C 0.4818(4) 0.5340(4) 0.5660(3) 0.0261(13) Uani 1 1 d . . . . .
H29A H 0.500021 0.591869 0.571342 0.031 Uiso 1 1 calc R U . . .
C30A C 0.5210(3) 0.4657(3) 0.5946(2) 0.0191(11) Uani 1 1 d . . . . .
H30A H 0.564601 0.477805 0.619431 0.023 Uiso 1 1 calc R U . . .
B1A B 0.5087(4) 0.2288(4) 0.6305(2) 0.0161(11) Uani 1 1 d . . . . .
I1B I 0.20297(2) 0.65310(3) 0.51508(2) 0.03114(10) Uani 1 1 d . . . . .
Cl1B Cl -0.42316(8) 0.25029(10) 0.24282(6) 0.0299(3) Uani 1 1 d . . . . .
Cl2B Cl -0.33997(10) 0.31756(12) 0.13247(6) 0.0378(4) Uani 1 1 d . . . . .
Cl3B Cl 0.29196(9) 0.39029(11) 0.11085(7) 0.0351(3) Uani 1 1 d . . . . .
Cl4B Cl 0.40506(9) 0.34890(10) 0.21564(7) 0.0316(3) Uani 1 1 d . . . . .
Cl5B Cl 0.14248(10) 0.14146(10) 0.57216(7) 0.0336(3) Uani 1 1 d . . . . .
Cl6B Cl -0.05290(9) 0.12676(9) 0.58774(6) 0.0292(3) Uani 1 1 d . . . . .
O1B O -0.0403(2) 0.5560(2) 0.36461(17) 0.0241(8) Uani 1 1 d . . . . .
N1B N -0.0897(3) 0.4279(3) 0.31833(19) 0.0189(9) Uani 1 1 d . . . . .
N2B N -0.0224(3) 0.4433(3) 0.22998(19) 0.0196(9) Uani 1 1 d . . . . .
N3B N 0.0571(3) 0.4544(3) 0.31439(19) 0.0188(9) Uani 1 1 d . . . . .
N4B N 0.1424(3) 0.3865(3) 0.3840(2) 0.0200(9) Uani 1 1 d . . . . .
N5B N -0.0063(3) 0.4014(3) 0.39688(19) 0.0184(9) Uani 1 1 d . . . . .
N6B N -0.1462(3) 0.3443(3) 0.39354(19) 0.0201(9) Uani 1 1 d . . . . .
C1B C -0.1529(3) 0.3793(3) 0.3419(2) 0.0192(11) Uani 1 1 d . . . . .
C2B C -0.2117(3) 0.3591(4) 0.2967(2) 0.0214(11) Uani 1 1 d . . . . .
C3B C -0.2893(3) 0.3170(3) 0.2967(2) 0.0185(11) Uani 1 1 d . . . . .
H3BA H -0.314190 0.297812 0.329749 0.022 Uiso 1 1 calc R U . . .
C4B C -0.3283(3) 0.3046(4) 0.2454(2) 0.0227(11) Uani 1 1 d . . . . .
C5B C -0.2893(4) 0.3318(4) 0.1946(2) 0.0225(12) Uani 1 1 d . . . . .
C6B C -0.2107(3) 0.3722(4) 0.1955(2) 0.0205(11) Uani 1 1 d . . . . .
H6BA H -0.184412 0.388826 0.162440 0.025 Uiso 1 1 calc R U . . .
C7B C -0.1723(3) 0.3872(3) 0.2464(2) 0.0197(11) Uani 1 1 d . . . . .
C8B C -0.0912(3) 0.4270(3) 0.2618(2) 0.0196(11) Uani 1 1 d . . . . .
C9B C 0.0510(3) 0.4515(3) 0.2568(2) 0.0183(10) Uani 1 1 d . . . . .
C10B C 0.1368(3) 0.4360(3) 0.2375(2) 0.0189(11) Uani 1 1 d . . . . .
C11B C 0.1688(4) 0.4272(3) 0.1833(2) 0.0215(11) Uani 1 1 d . . . . .
H11B H 0.135085 0.438318 0.152342 0.026 Uiso 1 1 calc R U . . .
C12B C 0.2509(4) 0.4019(3) 0.1772(2) 0.0214(11) Uani 1 1 d . . . . .
C13B C 0.3022(3) 0.3836(4) 0.2247(3) 0.0240(12) Uani 1 1 d . . . . .
C14B C 0.2709(3) 0.3925(3) 0.2779(2) 0.0186(11) Uani 1 1 d . . . . .
H14B H 0.304607 0.381403 0.308911 0.022 Uiso 1 1 calc R U . . .
C15B C 0.1879(3) 0.4184(3) 0.2839(3) 0.0198(11) Uani 1 1 d . . . . .
C16B C 0.1330(3) 0.4238(3) 0.3334(2) 0.0192(11) Uani 1 1 d . . . . .
C17B C 0.0718(3) 0.3709(4) 0.4140(2) 0.0201(11) Uani 1 1 d . . . . .
C18B C 0.0564(3) 0.3083(3) 0.4574(2) 0.0189(10) Uani 1 1 d . . . . .
C19B C 0.1105(4) 0.2581(3) 0.4923(2) 0.0218(11) Uani 1 1 d . . . . .
H19B H 0.168771 0.263049 0.489070 0.026 Uiso 1 1 calc R U . . .
C20B C 0.0761(4) 0.2032(4) 0.5301(2) 0.0246(12) Uani 1 1 d . . . . .
C21B C -0.0132(3) 0.1943(3) 0.5361(2) 0.0221(11) Uani 1 1 d . . . . .
C22B C -0.0656(3) 0.2386(3) 0.5009(2) 0.0190(11) Uani 1 1 d . . . . .
H22B H -0.123546 0.229818 0.502892 0.023 Uiso 1 1 calc R U . . .
C23B C -0.0327(3) 0.2963(3) 0.4621(2) 0.0214(10) Uani 1 1 d . . . . .
C24B C -0.0699(3) 0.3512(3) 0.4182(2) 0.0195(10) Uani 1 1 d . . . . .
C25B C 0.0085(3) 0.6200(4) 0.3902(2) 0.0210(11) Uani 1 1 d . . . . .
C26B C 0.0723(4) 0.6030(3) 0.4285(2) 0.0222(11) Uani 1 1 d . . . . .
H26B H 0.087600 0.545283 0.437350 0.027 Uiso 1 1 calc R U . . .
C27B C 0.1128(3) 0.6747(4) 0.4532(2) 0.0201(11) Uani 1 1 d . . . . .
C28B C 0.0928(4) 0.7603(4) 0.4396(2) 0.0241(12) Uani 1 1 d . . . . .
H28B H 0.121703 0.807444 0.455643 0.029 Uiso 1 1 calc R U . . .
C29B C 0.0279(4) 0.7753(4) 0.4012(3) 0.0284(13) Uani 1 1 d . . . . .
H29B H 0.012869 0.832905 0.391828 0.034 Uiso 1 1 calc R U . . .
C30B C -0.0133(4) 0.7060(4) 0.3773(3) 0.0278(13) Uani 1 1 d . . . . .
H30B H -0.056736 0.716638 0.352079 0.033 Uiso 1 1 calc R U . . .
B1B B -0.0187(4) 0.4672(4) 0.3516(3) 0.0192(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C25A O1A B1A 128.2(4) . . ?
C8A N1A C1A 114.8(4) . . ?
C8A N1A B1A 123.1(4) . . ?
C1A N1A B1A 121.7(4) . . ?
C8A N2A C9A 116.2(4) . . ?
C9A N3A C16A 113.0(4) . . ?
C9A N3A B1A 122.0(4) . . ?
C16A N3A B1A 122.8(4) . . ?
C16A N4A C17A 117.2(4) . . ?
C17A N5A C24A 113.6(4) . . ?
C17A N5A B1A 123.5(4) . . ?
C24A N5A B1A 122.0(4) . . ?
C24A N6A C1A 116.8(4) . . ?
N6A C1A N1A 123.1(4) . . ?
N6A C1A C2A 131.1(5) . . ?
N1A C1A C2A 104.7(4) . . ?
C3A C2A C7A 120.5(5) . . ?
C3A C2A C1A 131.8(5) . . ?
C7A C2A C1A 107.7(4) . . ?
C2A C3A C4A 117.8(5) . . ?
C2A C3A H3AA 121.1 . . ?
C4A C3A H3AA 121.1 . . ?
C3A C4A C5A 121.3(5) . . ?
C3A C4A Cl1A 118.9(4) . . ?
C5A C4A Cl1A 119.8(4) . . ?
C6A C5A C4A 121.3(5) . . ?
C6A C5A Cl2A 118.9(5) . . ?
C4A C5A Cl2A 119.8(4) . . ?
C7A C6A C5A 117.6(5) . . ?
C7A C6A H6AA 121.2 . . ?
C5A C6A H6AA 121.2 . . ?
C6A C7A C2A 121.2(5) . . ?
C6A C7A C8A 131.7(5) . . ?
C2A C7A C8A 107.1(4) . . ?
N2A C8A N1A 122.9(4) . . ?
N2A C8A C7A 131.5(5) . . ?
N1A C8A C7A 104.5(4) . . ?
N2A C9A N3A 124.0(4) . . ?
N2A C9A C10A 128.3(4) . . ?
N3A C9A C10A 105.2(4) . . ?
C11A C10A C15A 121.4(5) . . ?
C11A C10A C9A 131.7(5) . . ?
C15A C10A C9A 106.6(4) . . ?
C10A C11A C12A 117.5(5) . . ?
C10A C11A H11A 121.2 . . ?
C12A C11A H11A 121.2 . . ?
C13A C12A C11A 120.6(5) . . ?
C13A C12A Cl3A 121.4(4) . . ?
C11A C12A Cl3A 118.0(4) . . ?
C14A C13A C12A 122.3(5) . . ?
C14A C13A Cl4A 117.6(4) . . ?
C12A C13A Cl4A 120.0(4) . . ?
C13A C14A C15A 117.3(5) . . ?
C13A C14A H14A 121.4 . . ?
C15A C14A H14A 121.4 . . ?
C14A C15A C10A 120.8(5) . . ?
C14A C15A C16A 130.3(5) . . ?
C10A C15A C16A 108.3(4) . . ?
N4A C16A N3A 123.1(5) . . ?
N4A C16A C15A 129.4(5) . . ?
N3A C16A C15A 105.4(4) . . ?
N4A C17A N5A 123.0(5) . . ?
N4A C17A C18A 129.6(5) . . ?
N5A C17A C18A 106.1(4) . . ?
C19A C18A C23A 121.5(5) . . ?
C19A C18A C17A 131.4(5) . . ?
C23A C18A C17A 106.8(4) . . ?
C18A C19A C20A 118.4(5) . . ?
C18A C19A H19A 120.8 . . ?
C20A C19A H19A 120.8 . . ?
C19A C20A C21A 120.5(5) . . ?
C19A C20A Cl5A 119.1(4) . . ?
C21A C20A Cl5A 120.5(4) . . ?
C22A C21A C20A 121.7(5) . . ?
C22A C21A Cl6A 119.1(4) . . ?
C20A C21A Cl6A 119.2(4) . . ?
C21A C22A C23A 117.7(5) . . ?
C21A C22A H22A 121.1 . . ?
C23A C22A H22A 121.1 . . ?
C22A C23A C18A 119.9(5) . . ?
C22A C23A C24A 132.7(5) . . ?
C18A C23A C24A 107.3(4) . . ?
N6A C24A N5A 122.5(5) . . ?
N6A C24A C23A 130.6(5) . . ?
N5A C24A C23A 104.8(4) . . ?
O1A C25A C26A 123.7(4) . . ?
O1A C25A C30A 115.9(4) . . ?
C26A C25A C30A 120.4(5) . . ?
C25A C26A C27A 118.3(5) . . ?
C25A C26A H26A 120.8 . . ?
C27A C26A H26A 120.8 . . ?
C28A C27A C26A 121.7(5) . . ?
C28A C27A I1A 119.2(4) . . ?
C26A C27A I1A 119.1(4) . . ?
C27A C28A C29A 119.0(5) . . ?
C27A C28A H28A 120.5 . . ?
C29A C28A H28A 120.5 . . ?
C30A C29A C28A 120.8(5) . . ?
C30A C29A H29A 119.6 . . ?
C28A C29A H29A 119.6 . . ?
C29A C30A C25A 119.7(5) . . ?
C29A C30A H30A 120.1 . . ?
C25A C30A H30A 120.1 . . ?
O1A B1A N5A 119.4(5) . . ?
O1A B1A N3A 118.2(4) . . ?
N5A B1A N3A 103.9(4) . . ?
O1A B1A N1A 107.3(4) . . ?
N5A B1A N1A 102.5(4) . . ?
N3A B1A N1A 103.4(4) . . ?
C25B O1B B1B 128.6(4) . . ?
C8B N1B C1B 113.3(5) . . ?
C8B N1B B1B 123.1(5) . . ?
C1B N1B B1B 123.0(5) . . ?
C9B N2B C8B 116.7(5) . . ?
C16B N3B C9B 112.5(4) . . ?
C16B N3B B1B 123.3(5) . . ?
C9B N3B B1B 122.4(4) . . ?
C16B N4B C17B 117.4(5) . . ?
C24B N5B C17B 111.5(4) . . ?
C24B N5B B1B 123.3(5) . . ?
C17B N5B B1B 123.9(5) . . ?
C1B N6B C24B 116.2(5) . . ?
N6B C1B N1B 122.2(5) . . ?
N6B C1B C2B 130.4(5) . . ?
N1B C1B C2B 105.9(5) . . ?
C3B C2B C7B 121.9(5) . . ?
C3B C2B C1B 131.5(5) . . ?
C7B C2B C1B 106.5(5) . . ?
C2B C3B C4B 117.2(5) . . ?
C2B C3B H3BA 121.4 . . ?
C4B C3B H3BA 121.4 . . ?
C3B C4B C5B 121.5(5) . . ?
C3B C4B Cl1B 119.2(4) . . ?
C5B C4B Cl1B 119.2(4) . . ?
C6B C5B C4B 120.2(5) . . ?
C6B C5B Cl2B 119.5(5) . . ?
C4B C5B Cl2B 120.3(4) . . ?
C7B C6B C5B 118.9(5) . . ?
C7B C6B H6BA 120.6 . . ?
C5B C6B H6BA 120.6 . . ?
C6B C7B C2B 120.2(5) . . ?
C6B C7B C8B 132.6(5) . . ?
C2B C7B C8B 107.2(5) . . ?
N2B C8B N1B 123.2(5) . . ?
N2B C8B C7B 129.8(5) . . ?
N1B C8B C7B 105.7(5) . . ?
N2B C9B N3B 122.9(5) . . ?
N2B C9B C10B 130.3(5) . . ?
N3B C9B C10B 104.8(4) . . ?
C11B C10B C15B 120.4(5) . . ?
C11B C10B C9B 130.4(5) . . ?
C15B C10B C9B 108.7(5) . . ?
C12B C11B C10B 118.2(5) . . ?
C12B C11B H11B 120.9 . . ?
C10B C11B H11B 120.9 . . ?
C11B C12B C13B 120.9(5) . . ?
C11B C12B Cl3B 119.1(5) . . ?
C13B C12B Cl3B 119.9(4) . . ?
C14B C13B C12B 120.9(5) . . ?
C14B C13B Cl4B 119.1(5) . . ?
C12B C13B Cl4B 119.9(5) . . ?
C13B C14B C15B 117.9(5) . . ?
C13B C14B H14B 121.0 . . ?
C15B C14B H14B 121.0 . . ?
C14B C15B C10B 121.6(5) . . ?
C14B C15B C16B 131.5(5) . . ?
C10B C15B C16B 106.6(5) . . ?
N4B C16B N3B 122.6(5) . . ?
N4B C16B C15B 129.6(5) . . ?
N3B C16B C15B 105.7(5) . . ?
N4B C17B N5B 121.7(5) . . ?
N4B C17B C18B 130.1(5) . . ?
N5B C17B C18B 106.5(4) . . ?
C19B C18B C17B 132.9(5) . . ?
C19B C18B C23B 118.9(5) . . ?
C17B C18B C23B 108.1(5) . . ?
C20B C19B C18B 118.8(5) . . ?
C20B C19B H19B 120.6 . . ?
C18B C19B H19B 120.6 . . ?
C19B C20B C21B 121.9(5) . . ?
C19B C20B Cl5B 118.5(4) . . ?
C21B C20B Cl5B 119.6(4) . . ?
C22B C21B C20B 119.7(5) . . ?
C22B C21B Cl6B 121.0(4) . . ?
C20B C21B Cl6B 119.3(4) . . ?
C21B C22B C23B 119.9(5) . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C18B 120.6(5) . . ?
C22B C23B C24B 133.7(5) . . ?
C18B C23B C24B 105.6(5) . . ?
N6B C24B N5B 122.9(5) . . ?
N6B C24B C23B 129.2(5) . . ?
N5B C24B C23B 106.7(5) . . ?
C30B C25B O1B 114.8(5) . . ?
C30B C25B C26B 120.3(5) . . ?
O1B C25B C26B 124.8(5) . . ?
C25B C26B C27B 118.2(5) . . ?
C25B C26B H26B 120.9 . . ?
C27B C26B H26B 120.9 . . ?
C28B C27B C26B 121.8(5) . . ?
C28B C27B I1B 118.4(4) . . ?
C26B C27B I1B 119.8(4) . . ?
C27B C28B C29B 118.6(5) . . ?
C27B C28B H28B 120.7 . . ?
C29B C28B H28B 120.7 . . ?
C30B C29B C28B 120.3(6) . . ?
C30B C29B H29B 119.8 . . ?
C28B C29B H29B 119.8 . . ?
C29B C30B C25B 120.8(6) . . ?
C29B C30B H30B 119.6 . . ?
C25B C30B H30B 119.6 . . ?
O1B B1B N5B 120.3(5) . . ?
O1B B1B N1B 108.0(4) . . ?
N5B B1B N1B 102.8(4) . . ?
O1B B1B N3B 116.3(5) . . ?
N5B B1B N3B 103.9(4) . . ?
N1B B1B N3B 103.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1A C27A 2.094(5) . ?
Cl1A C4A 1.733(5) . ?
Cl2A C5A 1.731(5) . ?
Cl3A C12A 1.723(6) . ?
Cl4A C13A 1.747(5) . ?
Cl5A C20A 1.722(5) . ?
Cl6A C21A 1.731(5) . ?
O1A C25A 1.366(6) . ?
O1A B1A 1.430(7) . ?
N1A C8A 1.360(7) . ?
N1A C1A 1.370(6) . ?
N1A B1A 1.510(7) . ?
N2A C8A 1.342(7) . ?
N2A C9A 1.344(7) . ?
N3A C9A 1.366(6) . ?
N3A C16A 1.371(6) . ?
N3A B1A 1.504(7) . ?
N4A C16A 1.330(7) . ?
N4A C17A 1.336(7) . ?
N5A C17A 1.355(6) . ?
N5A C24A 1.377(6) . ?
N5A B1A 1.499(7) . ?
N6A C24A 1.335(7) . ?
N6A C1A 1.335(7) . ?
C1A C2A 1.456(7) . ?
C2A C3A 1.386(7) . ?
C2A C7A 1.424(8) . ?
C3A C4A 1.389(8) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.398(8) . ?
C5A C6A 1.394(8) . ?
C6A C7A 1.380(7) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.473(7) . ?
C9A C10A 1.480(7) . ?
C10A C11A 1.384(7) . ?
C10A C15A 1.406(7) . ?
C11A C12A 1.401(8) . ?
C11A H11A 0.9300 . ?
C12A C13A 1.388(9) . ?
C13A C14A 1.382(8) . ?
C14A C15A 1.396(7) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.451(7) . ?
C17A C18A 1.459(7) . ?
C18A C19A 1.377(7) . ?
C18A C23A 1.427(7) . ?
C19A C20A 1.383(7) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.417(7) . ?
C21A C22A 1.382(8) . ?
C22A C23A 1.400(7) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.465(7) . ?
C25A C26A 1.388(7) . ?
C25A C30A 1.392(7) . ?
C26A C27A 1.408(7) . ?
C26A H26A 0.9300 . ?
C27A C28A 1.369(8) . ?
C28A C29A 1.387(8) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.386(7) . ?
C29A H29A 0.9300 . ?
C30A H30A 0.9300 . ?
I1B C27B 2.084(5) . ?
Cl1B C4B 1.715(6) . ?
Cl2B C5B 1.704(6) . ?
Cl3B C12B 1.726(6) . ?
Cl4B C13B 1.727(5) . ?
Cl5B C20B 1.729(6) . ?
Cl6B C21B 1.722(6) . ?
O1B C25B 1.382(6) . ?
O1B B1B 1.421(7) . ?
N1B C8B 1.354(7) . ?
N1B C1B 1.365(7) . ?
N1B B1B 1.502(7) . ?
N2B C9B 1.335(7) . ?
N2B C8B 1.353(7) . ?
N3B C16B 1.368(7) . ?
N3B C9B 1.382(7) . ?
N3B B1B 1.509(7) . ?
N4B C16B 1.343(7) . ?
N4B C17B 1.352(7) . ?
N5B C24B 1.361(7) . ?
N5B C17B 1.384(7) . ?
N5B B1B 1.484(8) . ?
N6B C1B 1.349(7) . ?
N6B C24B 1.351(7) . ?
C1B C2B 1.461(8) . ?
C2B C3B 1.385(7) . ?
C2B C7B 1.422(8) . ?
C3B C4B 1.389(8) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.424(8) . ?
C5B C6B 1.388(8) . ?
C6B C7B 1.381(8) . ?
C6B H6BA 0.9300 . ?
C7B C8B 1.467(8) . ?
C9B C10B 1.455(7) . ?
C10B C11B 1.400(8) . ?
C10B C15B 1.400(8) . ?
C11B C12B 1.365(8) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.424(9) . ?
C13B C14B 1.374(9) . ?
C14B C15B 1.381(7) . ?
C14B H14B 0.9300 . ?
C15B C16B 1.473(8) . ?
C17B C18B 1.426(8) . ?
C18B C19B 1.418(8) . ?
C18B C23B 1.429(7) . ?
C19B C20B 1.345(8) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.430(8) . ?
C21B C22B 1.360(8) . ?
C22B C23B 1.376(8) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.464(8) . ?
C25B C30B 1.380(8) . ?
C25B C26B 1.390(8) . ?
C26B C27B 1.392(7) . ?
C26B H26B 0.9300 . ?
C27B C28B 1.372(8) . ?
C28B C29B 1.399(8) . ?
C28B H28B 0.9300 . ?
C29B C30B 1.361(8) . ?
C29B H29B 0.9300 . ?
C30B H30B 0.9300 . ?
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
C24A N6A C1A N1A -9.0(7) . . . . ?
C24A N6A C1A C2A 156.9(5) . . . . ?
C8A N1A C1A N6A 157.4(5) . . . . ?
B1A N1A C1A N6A -15.4(7) . . . . ?
C8A N1A C1A C2A -11.6(5) . . . . ?
B1A N1A C1A C2A 175.5(4) . . . . ?
N6A C1A C2A C3A 19.0(9) . . . . ?
N1A C1A C2A C3A -173.2(5) . . . . ?
N6A C1A C2A C7A -160.5(5) . . . . ?
N1A C1A C2A C7A 7.3(5) . . . . ?
C7A C2A C3A C4A -2.7(7) . . . . ?
C1A C2A C3A C4A 177.8(5) . . . . ?
C2A C3A C4A C5A 5.3(7) . . . . ?
C2A C3A C4A Cl1A -172.9(4) . . . . ?
C3A C4A C5A C6A -3.0(8) . . . . ?
Cl1A C4A C5A C6A 175.2(4) . . . . ?
C3A C4A C5A Cl2A 178.2(4) . . . . ?
Cl1A C4A C5A Cl2A -3.6(6) . . . . ?
C4A C5A C6A C7A -2.1(8) . . . . ?
Cl2A C5A C6A C7A 176.7(4) . . . . ?
C5A C6A C7A C2A 4.6(7) . . . . ?
C5A C6A C7A C8A -177.3(5) . . . . ?
C3A C2A C7A C6A -2.3(7) . . . . ?
C1A C2A C7A C6A 177.3(5) . . . . ?
C3A C2A C7A C8A 179.2(4) . . . . ?
C1A C2A C7A C8A -1.2(5) . . . . ?
C9A N2A C8A N1A 7.9(7) . . . . ?
C9A N2A C8A C7A -158.3(5) . . . . ?
C1A N1A C8A N2A -158.5(4) . . . . ?
B1A N1A C8A N2A 14.2(7) . . . . ?
C1A N1A C8A C7A 10.9(5) . . . . ?
B1A N1A C8A C7A -176.4(4) . . . . ?
C6A C7A C8A N2A -15.7(9) . . . . ?
C2A C7A C8A N2A 162.6(5) . . . . ?
C6A C7A C8A N1A 176.3(5) . . . . ?
C2A C7A C8A N1A -5.4(5) . . . . ?
C8A N2A C9A N3A -8.4(7) . . . . ?
C8A N2A C9A C10A 150.8(5) . . . . ?
C16A N3A C9A N2A 150.4(5) . . . . ?
B1A N3A C9A N2A -13.3(7) . . . . ?
C16A N3A C9A C10A -12.8(5) . . . . ?
B1A N3A C9A C10A -176.5(4) . . . . ?
N2A C9A C10A C11A 18.2(9) . . . . ?
N3A C9A C10A C11A -179.6(5) . . . . ?
N2A C9A C10A C15A -154.5(5) . . . . ?
N3A C9A C10A C15A 7.7(5) . . . . ?
C15A C10A C11A C12A 0.8(7) . . . . ?
C9A C10A C11A C12A -171.0(5) . . . . ?
C10A C11A C12A C13A 1.9(7) . . . . ?
C10A C11A C12A Cl3A -179.1(4) . . . . ?
C11A C12A C13A C14A -2.7(8) . . . . ?
Cl3A C12A C13A C14A 178.2(4) . . . . ?
C11A C12A C13A Cl4A 176.0(4) . . . . ?
Cl3A C12A C13A Cl4A -3.0(6) . . . . ?
C12A C13A C14A C15A 0.8(7) . . . . ?
Cl4A C13A C14A C15A -178.0(4) . . . . ?
C13A C14A C15A C10A 1.9(7) . . . . ?
C13A C14A C15A C16A 171.2(5) . . . . ?
C11A C10A C15A C14A -2.8(7) . . . . ?
C9A C10A C15A C14A 170.9(4) . . . . ?
C11A C10A C15A C16A -174.1(4) . . . . ?
C9A C10A C15A C16A -0.5(5) . . . . ?
C17A N4A C16A N3A 8.0(7) . . . . ?
C17A N4A C16A C15A -153.1(5) . . . . ?
C9A N3A C16A N4A -152.5(5) . . . . ?
B1A N3A C16A N4A 11.1(7) . . . . ?
C9A N3A C16A C15A 12.5(5) . . . . ?
B1A N3A C16A C15A 176.0(4) . . . . ?
C14A C15A C16A N4A -13.5(9) . . . . ?
C10A C15A C16A N4A 156.8(5) . . . . ?
C14A C15A C16A N3A -177.1(5) . . . . ?
C10A C15A C16A N3A -6.9(5) . . . . ?
C16A N4A C17A N5A -7.4(7) . . . . ?
C16A N4A C17A C18A 157.7(5) . . . . ?
C24A N5A C17A N4A 157.2(5) . . . . ?
B1A N5A C17A N4A -12.4(7) . . . . ?
C24A N5A C17A C18A -11.0(5) . . . . ?
B1A N5A C17A C18A 179.4(4) . . . . ?
N4A C17A C18A C19A 12.1(9) . . . . ?
N5A C17A C18A C19A 179.2(5) . . . . ?
N4A C17A C18A C23A -162.2(5) . . . . ?
N5A C17A C18A C23A 4.9(5) . . . . ?
C23A C18A C19A C20A -3.8(8) . . . . ?
C17A C18A C19A C20A -177.4(5) . . . . ?
C18A C19A C20A C21A -1.3(8) . . . . ?
C18A C19A C20A Cl5A 178.6(4) . . . . ?
C19A C20A C21A C22A 5.5(8) . . . . ?
Cl5A C20A C21A C22A -174.4(4) . . . . ?
C19A C20A C21A Cl6A -173.8(4) . . . . ?
Cl5A C20A C21A Cl6A 6.3(6) . . . . ?
C20A C21A C22A C23A -4.3(7) . . . . ?
Cl6A C21A C22A C23A 175.0(4) . . . . ?
C21A C22A C23A C18A -0.8(7) . . . . ?
C21A C22A C23A C24A 176.3(5) . . . . ?
C19A C18A C23A C22A 5.0(8) . . . . ?
C17A C18A C23A C22A 180.0(4) . . . . ?
C19A C18A C23A C24A -172.8(5) . . . . ?
C17A C18A C23A C24A 2.2(5) . . . . ?
C1A N6A C24A N5A 8.3(7) . . . . ?
C1A N6A C24A C23A -152.5(5) . . . . ?
C17A N5A C24A N6A -152.7(5) . . . . ?
B1A N5A C24A N6A 17.0(7) . . . . ?
C17A N5A C24A C23A 12.2(5) . . . . ?
B1A N5A C24A C23A -178.0(4) . . . . ?
C22A C23A C24A N6A -22.4(9) . . . . ?
C18A C23A C24A N6A 154.9(5) . . . . ?
C22A C23A C24A N5A 174.3(5) . . . . ?
C18A C23A C24A N5A -8.3(5) . . . . ?
B1A O1A C25A C26A -24.5(8) . . . . ?
B1A O1A C25A C30A 157.4(5) . . . . ?
O1A C25A C26A C27A 179.7(5) . . . . ?
C30A C25A C26A C27A -2.2(8) . . . . ?
C25A C26A C27A C28A 0.4(8) . . . . ?
C25A C26A C27A I1A 178.9(4) . . . . ?
C26A C27A C28A C29A 2.1(9) . . . . ?
I1A C27A C28A C29A -176.4(4) . . . . ?
C27A C28A C29A C30A -2.7(9) . . . . ?
C28A C29A C30A C25A 0.9(9) . . . . ?
O1A C25A C30A C29A 179.8(5) . . . . ?
C26A C25A C30A C29A 1.6(8) . . . . ?
C25A O1A B1A N5A 58.4(7) . . . . ?
C25A O1A B1A N3A -69.5(7) . . . . ?
C25A O1A B1A N1A 174.3(4) . . . . ?
C17A N5A B1A O1A -107.8(6) . . . . ?
C24A N5A B1A O1A 83.5(6) . . . . ?
C17A N5A B1A N3A 26.5(6) . . . . ?
C24A N5A B1A N3A -142.2(4) . . . . ?
C17A N5A B1A N1A 133.9(4) . . . . ?
C24A N5A B1A N1A -34.8(6) . . . . ?
C9A N3A B1A O1A -88.7(6) . . . . ?
C16A N3A B1A O1A 109.2(5) . . . . ?
C9A N3A B1A N5A 136.4(4) . . . . ?
C16A N3A B1A N5A -25.7(6) . . . . ?
C9A N3A B1A N1A 29.6(6) . . . . ?
C16A N3A B1A N1A -132.5(4) . . . . ?
C8A N1A B1A O1A 95.2(5) . . . . ?
C1A N1A B1A O1A -92.6(5) . . . . ?
C8A N1A B1A N5A -138.2(4) . . . . ?
C1A N1A B1A N5A 34.0(6) . . . . ?
C8A N1A B1A N3A -30.4(6) . . . . ?
C1A N1A B1A N3A 141.8(4) . . . . ?
C24B N6B C1B N1B -7.4(7) . . . . ?
C24B N6B C1B C2B 156.3(5) . . . . ?
C8B N1B C1B N6B 154.7(5) . . . . ?
B1B N1B C1B N6B -16.9(8) . . . . ?
C8B N1B C1B C2B -12.4(6) . . . . ?
B1B N1B C1B C2B 176.0(5) . . . . ?
N6B C1B C2B C3B 19.1(9) . . . . ?
N1B C1B C2B C3B -175.3(5) . . . . ?
N6B C1B C2B C7B -157.4(5) . . . . ?
N1B C1B C2B C7B 8.3(5) . . . . ?
C7B C2B C3B C4B -1.2(8) . . . . ?
C1B C2B C3B C4B -177.2(5) . . . . ?
C2B C3B C4B C5B 1.7(8) . . . . ?
C2B C3B C4B Cl1B 178.3(4) . . . . ?
C3B C4B C5B C6B -0.4(8) . . . . ?
Cl1B C4B C5B C6B -177.0(4) . . . . ?
C3B C4B C5B Cl2B -178.7(4) . . . . ?
Cl1B C4B C5B Cl2B 4.7(7) . . . . ?
C4B C5B C6B C7B -1.5(8) . . . . ?
Cl2B C5B C6B C7B 176.8(4) . . . . ?
C5B C6B C7B C2B 1.9(8) . . . . ?
C5B C6B C7B C8B 179.6(5) . . . . ?
C3B C2B C7B C6B -0.6(8) . . . . ?
C1B C2B C7B C6B 176.3(5) . . . . ?
C3B C2B C7B C8B -178.8(5) . . . . ?
C1B C2B C7B C8B -1.9(6) . . . . ?
C9B N2B C8B N1B 6.8(7) . . . . ?
C9B N2B C8B C7B -157.8(5) . . . . ?
C1B N1B C8B N2B -156.7(5) . . . . ?
B1B N1B C8B N2B 14.9(8) . . . . ?
C1B N1B C8B C7B 11.1(6) . . . . ?
B1B N1B C8B C7B -177.3(5) . . . . ?
C6B C7B C8B N2B -16.3(10) . . . . ?
C2B C7B C8B N2B 161.6(5) . . . . ?
C6B C7B C8B N1B 176.9(6) . . . . ?
C2B C7B C8B N1B -5.1(6) . . . . ?
C8B N2B C9B N3B -7.7(7) . . . . ?
C8B N2B C9B C10B 154.1(5) . . . . ?
C16B N3B C9B N2B 152.5(5) . . . . ?
B1B N3B C9B N2B -12.8(8) . . . . ?
C16B N3B C9B C10B -13.2(6) . . . . ?
B1B N3B C9B C10B -178.5(4) . . . . ?
N2B C9B C10B C11B 15.9(9) . . . . ?
N3B C9B C10B C11B -179.9(5) . . . . ?
N2B C9B C10B C15B -156.3(5) . . . . ?
N3B C9B C10B C15B 8.0(5) . . . . ?
C15B C10B C11B C12B -0.6(8) . . . . ?
C9B C10B C11B C12B -171.9(5) . . . . ?
C10B C11B C12B C13B 1.0(8) . . . . ?
C10B C11B C12B Cl3B 179.9(4) . . . . ?
C11B C12B C13B C14B -1.2(8) . . . . ?
Cl3B C12B C13B C14B 179.9(4) . . . . ?
C11B C12B C13B Cl4B 178.3(4) . . . . ?
Cl3B C12B C13B Cl4B -0.6(6) . . . . ?
C12B C13B C14B C15B 0.9(8) . . . . ?
Cl4B C13B C14B C15B -178.6(4) . . . . ?
C13B C14B C15B C10B -0.5(8) . . . . ?
C13B C14B C15B C16B 171.7(5) . . . . ?
C11B C10B C15B C14B 0.3(8) . . . . ?
C9B C10B C15B C14B 173.4(5) . . . . ?
C11B C10B C15B C16B -173.6(5) . . . . ?
C9B C10B C15B C16B -0.5(6) . . . . ?
C17B N4B C16B N3B 7.2(8) . . . . ?
C17B N4B C16B C15B -154.0(5) . . . . ?
C9B N3B C16B N4B -152.0(5) . . . . ?
B1B N3B C16B N4B 13.2(8) . . . . ?
C9B N3B C16B C15B 13.0(6) . . . . ?
B1B N3B C16B C15B 178.2(4) . . . . ?
C14B C15B C16B N4B -16.8(10) . . . . ?
C10B C15B C16B N4B 156.3(5) . . . . ?
C14B C15B C16B N3B 179.7(5) . . . . ?
C10B C15B C16B N3B -7.3(5) . . . . ?
C16B N4B C17B N5B -7.7(7) . . . . ?
C16B N4B C17B C18B 155.7(5) . . . . ?
C24B N5B C17B N4B 155.1(5) . . . . ?
B1B N5B C17B N4B -12.3(8) . . . . ?
C24B N5B C17B C18B -11.8(6) . . . . ?
B1B N5B C17B C18B -179.2(4) . . . . ?
N4B C17B C18B C19B 17.6(10) . . . . ?
N5B C17B C18B C19B -177.1(5) . . . . ?
N4B C17B C18B C23B -160.1(5) . . . . ?
N5B C17B C18B C23B 5.2(6) . . . . ?
C17B C18B C19B C20B -179.9(5) . . . . ?
C23B C18B C19B C20B -2.4(7) . . . . ?
C18B C19B C20B C21B -0.1(8) . . . . ?
C18B C19B C20B Cl5B 179.5(4) . . . . ?
C19B C20B C21B C22B 3.6(8) . . . . ?
Cl5B C20B C21B C22B -175.9(4) . . . . ?
C19B C20B C21B Cl6B -176.9(4) . . . . ?
Cl5B C20B C21B Cl6B 3.5(6) . . . . ?
C20B C21B C22B C23B -4.5(8) . . . . ?
Cl6B C21B C22B C23B 176.1(4) . . . . ?
C21B C22B C23B C18B 1.9(8) . . . . ?
C21B C22B C23B C24B 178.1(5) . . . . ?
C19B C18B C23B C22B 1.5(7) . . . . ?
C17B C18B C23B C22B 179.6(5) . . . . ?
C19B C18B C23B C24B -175.6(5) . . . . ?
C17B C18B C23B C24B 2.5(6) . . . . ?
C1B N6B C24B N5B 9.6(7) . . . . ?
C1B N6B C24B C23B -155.7(5) . . . . ?
C17B N5B C24B N6B -154.8(5) . . . . ?
B1B N5B C24B N6B 12.7(8) . . . . ?
C17B N5B C24B C23B 13.3(6) . . . . ?
B1B N5B C24B C23B -179.2(5) . . . . ?
C22B C23B C24B N6B -18.9(10) . . . . ?
C18B C23B C24B N6B 157.7(5) . . . . ?
C22B C23B C24B N5B 174.0(5) . . . . ?
C18B C23B C24B N5B -9.4(6) . . . . ?
B1B O1B C25B C30B 154.5(5) . . . . ?
B1B O1B C25B C26B -28.9(9) . . . . ?
C30B C25B C26B C27B 0.2(8) . . . . ?
O1B C25B C26B C27B -176.3(5) . . . . ?
C25B C26B C27B C28B -1.8(8) . . . . ?
C25B C26B C27B I1B 175.7(4) . . . . ?
C26B C27B C28B C29B 2.1(8) . . . . ?
I1B C27B C28B C29B -175.3(4) . . . . ?
C27B C28B C29B C30B -0.9(9) . . . . ?
C28B C29B C30B C25B -0.6(9) . . . . ?
O1B C25B C30B C29B 177.8(5) . . . . ?
C26B C25B C30B C29B 1.0(9) . . . . ?
C25B O1B B1B N5B 68.8(7) . . . . ?
C25B O1B B1B N1B -173.8(5) . . . . ?
C25B O1B B1B N3B -58.0(8) . . . . ?
C24B N5B B1B O1B 89.1(6) . . . . ?
C17B N5B B1B O1B -104.9(6) . . . . ?
C24B N5B B1B N1B -30.9(6) . . . . ?
C17B N5B B1B N1B 135.1(5) . . . . ?
C24B N5B B1B N3B -138.5(5) . . . . ?
C17B N5B B1B N3B 27.4(6) . . . . ?
C8B N1B B1B O1B 94.0(6) . . . . ?
C1B N1B B1B O1B -95.2(6) . . . . ?
C8B N1B B1B N5B -137.8(5) . . . . ?
C1B N1B B1B N5B 33.0(6) . . . . ?
C8B N1B B1B N3B -29.9(7) . . . . ?
C1B N1B B1B N3B 140.9(5) . . . . ?
C16B N3B B1B O1B 106.7(6) . . . . ?
C9B N3B B1B O1B -89.5(6) . . . . ?
C16B N3B B1B N5B -27.8(6) . . . . ?
C9B N3B B1B N5B 135.9(5) . . . . ?
C16B N3B B1B N1B -135.0(5) . . . . ?
C9B N3B B1B N1B 28.8(6) . . . . ?
