#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/03/4030304.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_4030304
loop_
_publ_author_name
'Han, Seo-Jung'
'Vogt, Florian'
'May, Jeremy A.'
'Krishnan, Shyam'
'Gatti, Michele'
'Virgil, Scott C.'
'Stoltz, Brian M.'
_publ_section_title
;
 Evolution of a Unified, Stereodivergent Approach to the Synthesis of
 Communesin F and Perophoramidine.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              528
_journal_paper_doi               10.1021/jo502534g
_journal_volume                  80
_journal_year                    2014
_chemical_formula_moiety
'2(C23 H23 Br N3 O4), 0.81(C H2 Cl2), 0.19(H2 O)'
_chemical_formula_sum            'C46.4 H47.2 Br2 Cl0.8 N6 O8.2'
_chemical_formula_weight         1008.40
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2012-10-29
_audit_creation_method
;
  Olex2 1.2
  (compiled Oct 26 2012 17:09:49, GUI svn.r4371)
 SHELXL-2012,
 and manual edit
;
_cell_angle_alpha                90
_cell_angle_beta                 96.873(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6618(8)
_cell_length_b                   17.4368(7)
_cell_length_c                   13.5068(5)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.69
_cell_measurement_theta_min      2.32
_cell_volume                     4129.7(3)
_computing_cell_refinement       'SAINT V8.27B (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 2012.4-3 (Bruker-AXS, 2007)'
_computing_data_reduction        'SAINT V8.27B (Bruker-AXS, 2007)'
_computing_molecular_graphics    'DIAMOND 3 (Crystal Impact, 1999)'
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
 and SHELXTL (Bruker-AXS, 2007)
;
_computing_structure_refinement  'SHELXL-2012/6 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            213592
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         37.587
_diffrn_reflns_theta_min         2.144
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0662 before and 0.0506 after correction.
The Ratio of minimum to maximum transmission is 0.8480.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       plate
_exptl_crystal_F_000             2067
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.944
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.308
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         21060
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      3.309
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14742
_reflns_number_total             21060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo502534g_si_013.cif
_cod_data_source_block           sjh01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_source_target' value 'MO' changed to 'Mo' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030304--4030313.cif.
;
_cod_original_formula_sum        'C46.40 H47.20 Br2 Cl0.80 N6 O8.20'
_cod_database_code               4030304
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H4A of C4A, H3A of C3A, H2A of C2A, {H3AA,H3AB} of N3A, {H10A,H10B} of C10A,
   {H11A,H11B} of C11A, {H14A,H14B} of C14A, {H15A,H15B} of C15A, H18A of C18A,
  H19A of C19A, H20A of C20A, H21A of C21A, {H3BA,H3BB} of N3B, H2B of C2B, H3B
  of C3B, H4B of C4B, {H10C,H10D} of C10B, {H11C,H11D} of C11B, {H14C,H14D} of
  C14B, {H15C,H15D} of C15B, H18B of C18B, H19B of C19B, H20B of C20B, H21B of
  C21B, {H1A,H1B} of C1
 At 1.5 times of:
  {H9AA,H9AB,H9AC} of C9A, {H23A,H23B,H23C} of C23A, {H9BA,H9BB,H9BC} of C9B,
  {H23D,H23E,H23F} of C23B, {H1C,H1D} of O1
2. Restrained distances
 O1-H1C
 0.84 with sigma of 0.01
 O1-H1D
 0.84 with sigma of 0.01
 H1C-H1D
 1.34 with sigma of 0.02
3. Others
 Sof(Cl1)=Sof(C1)=Sof(H1A)=Sof(H1B)=1-Sof(C1)=1-Sof(C1)=1-Sof(C1)
4.a Secondary CH2 refined with riding coordinates:
 N3A(H3AA,H3AB), C10A(H10A,H10B), C11A(H11A,H11B), C14A(H14A,H14B), C15A(H15A,
 H15B), N3B(H3BA,H3BB), C10B(H10C,H10D), C11B(H11C,H11D), C14B(H14C,H14D),
 C15B(H15C,H15D), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A),
 C2B(H2B), C3B(H3B), C4B(H4B), C18B(H18B), C19B(H19B), C20B(H20B), C21B(H21B)
4.c Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C23A(H23A,H23B,H23C), C9B(H9BA,H9BB,H9BC), C23B(H23D,
 H23E,H23F)
;
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.448
_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.
;
_shelxl_version_number           2012-6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.42751(2) 0.41550(2) 0.45457(2) 0.01746(5) Uani 1 1 d . . . . .
O1A O 0.48487(8) 0.10926(7) 0.28209(9) 0.0176(3) Uani 1 1 d . . . . .
O2A O 0.35337(8) 0.11557(7) 0.39048(9) 0.0139(3) Uani 1 1 d . . . . .
O3A O 0.16768(9) 0.22614(8) 0.50240(11) 0.0284(4) Uani 1 1 d . . . . .
O4A O 0.21175(9) 0.11134(8) 0.45891(10) 0.0241(3) Uani 1 1 d . . . . .
N1A N 0.52791(9) 0.21884(8) 0.21416(11) 0.0139(3) Uani 1 1 d . . . . .
N2A N 0.26402(9) 0.21775(8) 0.40336(11) 0.0143(3) Uani 1 1 d . . . . .
N3A N 0.25912(10) 0.13313(9) 0.26004(11) 0.0167(3) Uani 1 1 d . . . . .
H3AA H 0.2157 0.1616 0.2427 0.020 Uiso 1 1 calc R U . . .
H3AB H 0.2452 0.0856 0.2813 0.020 Uiso 1 1 calc R U . . .
C1A C 0.47671(11) 0.38626(10) 0.34175(13) 0.0140(4) Uani 1 1 d . . . . .
C2A C 0.51551(12) 0.44514(10) 0.29897(14) 0.0177(4) Uani 1 1 d . . . . .
H2A H 0.5136 0.4960 0.3237 0.021 Uiso 1 1 calc R U . . .
C3A C 0.55681(12) 0.42920(10) 0.22036(14) 0.0197(4) Uani 1 1 d . . . . .
H3A H 0.5807 0.4699 0.1891 0.024 Uiso 1 1 calc R U . . .
C4A C 0.56378(12) 0.35441(10) 0.18654(14) 0.0172(4) Uani 1 1 d . . . . .
H4A H 0.5941 0.3427 0.1349 0.021 Uiso 1 1 calc R U . . .
C5A C 0.52457(11) 0.29775(10) 0.23146(13) 0.0137(4) Uani 1 1 d . . . . .
C6A C 0.47689(11) 0.31195(9) 0.30553(12) 0.0116(3) Uani 1 1 d . . . . .
C7A C 0.43898(11) 0.23701(9) 0.32933(12) 0.0106(3) Uani 1 1 d . . . . .
C8A C 0.48589(11) 0.17889(10) 0.27581(13) 0.0127(4) Uani 1 1 d . . . . .
C9A C 0.58162(12) 0.18220(11) 0.15540(14) 0.0193(4) Uani 1 1 d . . . . .
H9AA H 0.6325 0.2041 0.1732 0.029 Uiso 1 1 calc R U . . .
H9AB H 0.5654 0.1908 0.0843 0.029 Uiso 1 1 calc R U . . .
H9AC H 0.5832 0.1270 0.1691 0.029 Uiso 1 1 calc R U . . .
C10A C 0.44272(11) 0.22076(10) 0.44144(12) 0.0127(4) Uani 1 1 d . . . . .
H10A H 0.4964 0.2249 0.4720 0.015 Uiso 1 1 calc R U . . .
H10B H 0.4129 0.2603 0.4723 0.015 Uiso 1 1 calc R U . . .
C11A C 0.41231(11) 0.14217(10) 0.46426(13) 0.0156(4) Uani 1 1 d . . . . .
H11A H 0.4549 0.1049 0.4698 0.019 Uiso 1 1 calc R U . . .
H11B H 0.3922 0.1441 0.5296 0.019 Uiso 1 1 calc R U . . .
C12A C 0.30851(11) 0.17124(10) 0.33733(13) 0.0126(4) Uani 1 1 d . . . . .
C13A C 0.35273(11) 0.23211(9) 0.28110(12) 0.0111(3) Uani 1 1 d . . . . .
C14A C 0.33969(12) 0.20448(10) 0.17019(13) 0.0149(4) Uani 1 1 d . . . . .
H14A H 0.3055 0.2401 0.1290 0.018 Uiso 1 1 calc R U . . .
H14B H 0.3887 0.2011 0.1417 0.018 Uiso 1 1 calc R U . . .
C15A C 0.30313(13) 0.12553(11) 0.17437(14) 0.0196(4) Uani 1 1 d . . . . .
H15A H 0.2694 0.1142 0.1122 0.023 Uiso 1 1 calc R U . . .
H15B H 0.3422 0.0848 0.1860 0.023 Uiso 1 1 calc R U . . .
C16A C 0.30914(11) 0.30446(9) 0.29616(12) 0.0121(3) Uani 1 1 d . . . . .
C17A C 0.26088(11) 0.29497(10) 0.36951(13) 0.0142(4) Uani 1 1 d . . . . .
C18A C 0.21585(12) 0.35508(11) 0.39661(14) 0.0182(4) Uani 1 1 d . . . . .
H18A H 0.1838 0.3490 0.4478 0.022 Uiso 1 1 calc R U . . .
C19A C 0.21932(12) 0.42438(11) 0.34619(14) 0.0212(4) Uani 1 1 d . . . . .
H19A H 0.1896 0.4664 0.3643 0.025 Uiso 1 1 calc R U . . .
C20A C 0.26473(12) 0.43368(10) 0.27064(14) 0.0203(4) Uani 1 1 d . . . . .
H20A H 0.2650 0.4811 0.2362 0.024 Uiso 1 1 calc R U . . .
C21A C 0.31019(12) 0.37313(10) 0.24516(13) 0.0162(4) Uani 1 1 d . . . . .
H21A H 0.3416 0.3790 0.1932 0.019 Uiso 1 1 calc R U . . .
C22A C 0.21009(12) 0.18848(11) 0.45854(14) 0.0193(4) Uani 1 1 d . . . . .
C23A C 0.15941(15) 0.07695(13) 0.52020(17) 0.0339(6) Uani 1 1 d . . . . .
H23A H 0.1695 0.0970 0.5883 0.051 Uiso 1 1 calc R U . . .
H23B H 0.1663 0.0212 0.5212 0.051 Uiso 1 1 calc R U . . .
H23C H 0.1069 0.0893 0.4928 0.051 Uiso 1 1 calc R U . . .
Br1B Br 0.76711(2) 0.42073(2) 0.18498(2) 0.02540(6) Uani 1 1 d . . . . .
O1B O 0.95840(9) 0.13884(8) 0.22575(11) 0.0280(4) Uani 1 1 d . . . . .
O2B O 0.81601(8) 0.11979(7) 0.29869(10) 0.0199(3) Uani 1 1 d . . . . .
O3B O 0.62322(9) 0.18638(8) 0.44061(11) 0.0291(4) Uani 1 1 d . . . . .
O4B O 0.69788(9) 0.08691(7) 0.40834(10) 0.0231(3) Uani 1 1 d . . . . .
N1B N 1.01341(10) 0.25689(9) 0.22676(12) 0.0194(4) Uani 1 1 d . . . . .
N2B N 0.73829(10) 0.20572(9) 0.38101(12) 0.0180(3) Uani 1 1 d . . . . .
N3B N 0.84949(10) 0.14391(9) 0.46566(12) 0.0215(4) Uani 1 1 d . . . . .
H3BA H 0.8357 0.0933 0.4711 0.026 Uiso 1 1 calc R U . . .
H3BB H 0.8336 0.1708 0.5180 0.026 Uiso 1 1 calc R U . . .
C1B C 0.87494(13) 0.40720(11) 0.20606(14) 0.0212(4) Uani 1 1 d . . . . .
C2B C 0.91871(15) 0.47251(12) 0.19730(15) 0.0291(5) Uani 1 1 d . . . . .
H2B H 0.8946 0.5210 0.1865 0.035 Uiso 1 1 calc R U . . .
C3B C 0.99772(15) 0.46720(12) 0.20423(16) 0.0316(6) Uani 1 1 d . . . . .
H3B H 1.0272 0.5126 0.2015 0.038 Uiso 1 1 calc R U . . .
C4B C 1.03407(14) 0.39709(12) 0.21499(15) 0.0249(5) Uani 1 1 d . . . . .
H4B H 1.0878 0.3927 0.2165 0.030 Uiso 1 1 calc R U . . .
C5B C 0.98854(13) 0.33360(11) 0.22352(13) 0.0196(4) Uani 1 1 d . . . . .
C6B C 0.90910(12) 0.33653(10) 0.22513(13) 0.0168(4) Uani 1 1 d . . . . .
C7B C 0.88140(12) 0.25604(10) 0.24622(13) 0.0161(4) Uani 1 1 d . . . . .
C8B C 0.95331(12) 0.20799(11) 0.23092(14) 0.0192(4) Uani 1 1 d . . . . .
C9B C 1.08996(13) 0.23169(13) 0.21486(17) 0.0294(5) Uani 1 1 d . . . . .
H9BA H 1.0938 0.1761 0.2252 0.044 Uiso 1 1 calc R U . . .
H9BB H 1.1266 0.2578 0.2639 0.044 Uiso 1 1 calc R U . . .
H9BC H 1.1013 0.2441 0.1474 0.044 Uiso 1 1 calc R U . . .
C10B C 0.81035(12) 0.22826(10) 0.17972(13) 0.0179(4) Uani 1 1 d . . . . .
H10C H 0.7658 0.2592 0.1936 0.022 Uiso 1 1 calc R U . . .
H10D H 0.8177 0.2359 0.1089 0.022 Uiso 1 1 calc R U . . .
C11B C 0.79454(13) 0.14406(11) 0.19743(14) 0.0209(4) Uani 1 1 d . . . . .
H11C H 0.7394 0.1342 0.1794 0.025 Uiso 1 1 calc R U . . .
H11D H 0.8226 0.1127 0.1528 0.025 Uiso 1 1 calc R U . . .
C12B C 0.81596(12) 0.17528(10) 0.37230(14) 0.0163(4) Uani 1 1 d . . . . .
C13B C 0.86654(12) 0.24765(10) 0.35966(13) 0.0165(4) Uani 1 1 d . . . . .
C14B C 0.93931(12) 0.23393(11) 0.43571(14) 0.0203(4) Uani 1 1 d . . . . .
H14C H 0.9864 0.2420 0.4039 0.024 Uiso 1 1 calc R U . . .
H14D H 0.9400 0.2686 0.4939 0.024 Uiso 1 1 calc R U . . .
C15B C 0.93174(12) 0.15062(11) 0.46642(14) 0.0216(4) Uani 1 1 d . . . . .
H15C H 0.9510 0.1152 0.4179 0.026 Uiso 1 1 calc R U . . .
H15D H 0.9589 0.1408 0.5336 0.026 Uiso 1 1 calc R U . . .
C16B C 0.81667(12) 0.31123(10) 0.39241(13) 0.0173(4) Uani 1 1 d . . . . .
C17B C 0.74367(12) 0.28601(10) 0.40052(13) 0.0172(4) Uani 1 1 d . . . . .
C18B C 0.68784(13) 0.33553(11) 0.42637(14) 0.0220(4) Uani 1 1 d . . . . .
H18B H 0.6372 0.3182 0.4292 0.026 Uiso 1 1 calc R U . . .
C19B C 0.70798(14) 0.41116(11) 0.44806(14) 0.0244(5) Uani 1 1 d . . . . .
H19B H 0.6702 0.4466 0.4635 0.029 Uiso 1 1 calc R U . . .
C20B C 0.78191(15) 0.43532(11) 0.44738(14) 0.0269(5) Uani 1 1 d . . . . .
H20B H 0.7953 0.4866 0.4656 0.032 Uiso 1 1 calc R U . . .
C21B C 0.83734(14) 0.38544(11) 0.42027(14) 0.0223(5) Uani 1 1 d . . . . .
H21B H 0.8886 0.4020 0.4209 0.027 Uiso 1 1 calc R U . . .
C22B C 0.68123(13) 0.16144(11) 0.41301(14) 0.0204(4) Uani 1 1 d . . . . .
C23B C 0.64070(13) 0.03596(12) 0.43934(16) 0.0256(5) Uani 1 1 d . . . . .
H23D H 0.6266 0.0529 0.5038 0.038 Uiso 1 1 calc R U . . .
H23E H 0.6612 -0.0163 0.4457 0.038 Uiso 1 1 calc R U . . .
H23F H 0.5955 0.0367 0.3895 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 1.04682(5) 0.43137(6) 0.50674(8) 0.0589(4) Uani 0.806(2) 1 d . . P A 1
C1 C 0.9892(3) 0.4837(3) 0.5573(4) 0.0276(13) Uani 0.4029(11) 1 d . . P A 1
H1A H 1.0101 0.5132 0.6170 0.033 Uiso 0.4029(11) 1 calc R U P A 1
H1B H 0.9373 0.4632 0.5602 0.033 Uiso 0.4029(11) 1 calc R U P A 1
O1 O 0.9448(4) 0.4184(4) 0.5213(5) 0.0159(15) Uiso 0.194(2) 1 d D . P A 2
H1C H 0.9926(10) 0.423(6) 0.536(7) 0.024 Uiso 0.194(2) 1 d D U P A 2
H1D H 0.929(5) 0.441(5) 0.572(5) 0.024 Uiso 0.194(2) 1 d D U 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'
Br Br -0.2901 2.4595 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -3.00 0.1980
-1.00 0.00 0.00 0.0240
1.00 0.00 0.00 0.0250
1.00 -3.00 0.00 0.0870
-1.00 3.00 0.00 0.0810
0.00 0.00 1.00 0.2240
0.00 0.00 -1.00 0.1940
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
C12A O2A C11A 116.99(13) . .
C22A O4A C23A 113.72(16) . .
C5A N1A C9A 124.50(16) . .
C8A N1A C5A 111.22(14) . .
C8A N1A C9A 122.96(15) . .
C17A N2A C12A 108.96(13) . .
C22A N2A C12A 124.67(15) . .
C22A N2A C17A 121.53(16) . .
H3AA N3A H3AB 108.7 . .
C12A N3A H3AA 110.5 . .
C12A N3A H3AB 110.5 . .
C12A N3A C15A 106.25(15) . .
C15A N3A H3AA 110.5 . .
C15A N3A H3AB 110.5 . .
C2A C1A Br1A 115.20(13) . .
C6A C1A Br1A 123.47(13) . .
C6A C1A C2A 121.29(17) . .
C1A C2A H2A 120.1 . .
C3A C2A C1A 119.89(17) . .
C3A C2A H2A 120.1 . .
C2A C3A H3A 119.5 . .
C2A C3A C4A 120.96(17) . .
C4A C3A H3A 119.5 . .
C3A C4A H4A 121.5 . .
C5A C4A C3A 117.09(17) . .
C5A C4A H4A 121.5 . .
N1A C5A C6A 109.47(15) . .
C4A C5A N1A 126.49(17) . .
C4A C5A C6A 123.99(16) . .
C1A C6A C5A 116.32(16) . .
C1A C6A C7A 135.22(16) . .
C5A C6A C7A 108.41(14) . .
C6A C7A C8A 101.00(14) . .
C6A C7A C10A 113.54(14) . .
C6A C7A C13A 112.66(14) . .
C8A C7A C13A 108.40(14) . .
C10A C7A C8A 112.28(14) . .
C10A C7A C13A 108.74(14) . .
O1A C8A N1A 124.26(16) . .
O1A C8A C7A 127.54(16) . .
N1A C8A C7A 108.13(14) . .
N1A C9A H9AA 109.5 . .
N1A C9A H9AB 109.5 . .
N1A C9A H9AC 109.5 . .
H9AA C9A H9AB 109.5 . .
H9AA C9A H9AC 109.5 . .
H9AB C9A H9AC 109.5 . .
C7A C10A H10A 109.0 . .
C7A C10A H10B 109.0 . .
H10A C10A H10B 107.8 . .
C11A C10A C7A 113.14(14) . .
C11A C10A H10A 109.0 . .
C11A C10A H10B 109.0 . .
O2A C11A C10A 113.43(14) . .
O2A C11A H11A 108.9 . .
O2A C11A H11B 108.9 . .
C10A C11A H11A 108.9 . .
C10A C11A H11B 108.9 . .
H11A C11A H11B 107.7 . .
O2A C12A N2A 112.12(14) . .
O2A C12A N3A 108.01(14) . .
O2A C12A C13A 115.79(15) . .
N2A C12A C13A 104.45(13) . .
N3A C12A N2A 111.50(16) . .
N3A C12A C13A 104.77(14) . .
C12A C13A C7A 110.33(14) . .
C14A C13A C7A 115.73(14) . .
C14A C13A C12A 103.34(13) . .
C16A C13A C7A 112.41(14) . .
C16A C13A C12A 102.11(14) . .
C16A C13A C14A 111.64(14) . .
C13A C14A H14A 110.8 . .
C13A C14A H14B 110.8 . .
H14A C14A H14B 108.8 . .
C15A C14A C13A 104.90(14) . .
C15A C14A H14A 110.8 . .
C15A C14A H14B 110.8 . .
N3A C15A C14A 102.31(14) . .
N3A C15A H15A 111.3 . .
N3A C15A H15B 111.3 . .
C14A C15A H15A 111.3 . .
C14A C15A H15B 111.3 . .
H15A C15A H15B 109.2 . .
C17A C16A C13A 111.31(15) . .
C21A C16A C13A 128.41(16) . .
C21A C16A C17A 120.22(17) . .
C16A C17A N2A 109.75(15) . .
C18A C17A N2A 129.11(17) . .
C18A C17A C16A 121.06(17) . .
C17A C18A H18A 121.1 . .
C17A C18A C19A 117.73(18) . .
C19A C18A H18A 121.1 . .
C18A C19A H19A 119.1 . .
C20A C19A C18A 121.80(18) . .
C20A C19A H19A 119.1 . .
C19A C20A H20A 120.1 . .
C19A C20A C21A 119.74(18) . .
C21A C20A H20A 120.1 . .
C16A C21A C20A 119.37(18) . .
C16A C21A H21A 120.3 . .
C20A C21A H21A 120.3 . .
O3A C22A O4A 123.93(18) . .
O3A C22A N2A 125.17(18) . .
O4A C22A N2A 110.89(17) . .
O4A C23A H23A 109.5 . .
O4A C23A H23B 109.5 . .
O4A C23A H23C 109.5 . .
H23A C23A H23B 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C12B O2B C11B 116.97(14) . .
C22B O4B C23B 114.79(16) . .
C5B N1B C9B 125.24(17) . .
C8B N1B C5B 110.68(17) . .
C8B N1B C9B 123.67(17) . .
C17B N2B C12B 108.85(16) . .
C22B N2B C12B 122.68(15) . .
C22B N2B C17B 121.78(16) . .
H3BA N3B H3BB 108.6 . .
C12B N3B H3BA 110.5 . .
C12B N3B H3BB 110.5 . .
C12B N3B C15B 106.38(15) . .
C15B N3B H3BA 110.5 . .
C15B N3B H3BB 110.5 . .
C2B C1B Br1B 116.23(17) . .
C6B C1B Br1B 122.96(16) . .
C6B C1B C2B 120.8(2) . .
C1B C2B H2B 119.9 . .
C1B C2B C3B 120.3(2) . .
C3B C2B H2B 119.9 . .
C2B C3B H3B 119.5 . .
C4B C3B C2B 121.1(2) . .
C4B C3B H3B 119.5 . .
C3B C4B H4B 121.6 . .
C3B C4B C5B 116.8(2) . .
C5B C4B H4B 121.6 . .
C4B C5B N1B 125.6(2) . .
C4B C5B C6B 124.3(2) . .
C6B C5B N1B 110.01(17) . .
C1B C6B C5B 116.31(18) . .
C1B C6B C7B 135.46(19) . .
C5B C6B C7B 108.21(16) . .
C6B C7B C8B 100.70(15) . .
C6B C7B C10B 116.13(16) . .
C6B C7B C13B 110.98(15) . .
C8B C7B C13B 108.03(15) . .
C10B C7B C8B 112.10(15) . .
C10B C7B C13B 108.51(16) . .
O1B C8B N1B 123.69(19) . .
O1B C8B C7B 127.66(19) . .
N1B C8B C7B 108.63(16) . .
N1B C9B H9BA 109.5 . .
N1B C9B H9BB 109.5 . .
N1B C9B H9BC 109.5 . .
H9BA C9B H9BB 109.5 . .
H9BA C9B H9BC 109.5 . .
H9BB C9B H9BC 109.5 . .
C7B C10B H10C 109.3 . .
C7B C10B H10D 109.3 . .
H10C C10B H10D 108.0 . .
C11B C10B C7B 111.50(16) . .
C11B C10B H10C 109.3 . .
C11B C10B H10D 109.3 . .
O2B C11B C10B 113.68(15) . .
O2B C11B H11C 108.8 . .
O2B C11B H11D 108.8 . .
C10B C11B H11C 108.8 . .
C10B C11B H11D 108.8 . .
H11C C11B H11D 107.7 . .
O2B C12B N2B 112.64(16) . .
O2B C12B N3B 109.16(15) . .
O2B C12B C13B 115.73(15) . .
N2B C12B C13B 105.33(14) . .
N3B C12B N2B 110.71(15) . .
N3B C12B C13B 102.81(16) . .
C12B C13B C7B 109.92(15) . .
C14B C13B C7B 115.40(16) . .
C14B C13B C12B 103.86(15) . .
C16B C13B C7B 112.48(15) . .
C16B C13B C12B 101.45(16) . .
C16B C13B C14B 112.39(15) . .
C13B C14B H14C 111.1 . .
C13B C14B H14D 111.1 . .
H14C C14B H14D 109.0 . .
C15B C14B C13B 103.47(16) . .
C15B C14B H14C 111.1 . .
C15B C14B H14D 111.1 . .
N3B C15B C14B 101.24(16) . .
N3B C15B H15C 111.5 . .
N3B C15B H15D 111.5 . .
C14B C15B H15C 111.5 . .
C14B C15B H15D 111.5 . .
H15C C15B H15D 109.3 . .
C17B C16B C13B 111.82(16) . .
C17B C16B C21B 119.68(18) . .
C21B C16B C13B 128.31(19) . .
C16B C17B N2B 109.92(17) . .
C16B C17B C18B 121.42(18) . .
C18B C17B N2B 128.6(2) . .
C17B C18B H18B 120.9 . .
C17B C18B C19B 118.2(2) . .
C19B C18B H18B 120.9 . .
C18B C19B H19B 119.7 . .
C20B C19B C18B 120.7(2) . .
C20B C19B H19B 119.7 . .
C19B C20B H20B 119.7 . .
C19B C20B C21B 120.6(2) . .
C21B C20B H20B 119.7 . .
C16B C21B C20B 119.0(2) . .
C16B C21B H21B 120.5 . .
C20B C21B H21B 120.5 . .
O3B C22B O4B 124.24(19) . .
O3B C22B N2B 124.87(18) . .
O4B C22B N2B 110.89(17) . .
O4B C23B H23D 109.5 . .
O4B C23B H23E 109.5 . .
O4B C23B H23F 109.5 . .
H23D C23B H23E 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C1 Cl1 C1 61.5(3) . 3_766
Cl1 C1 Cl1 118.5(3) . 3_766
Cl1 C1 C1 65.3(3) . 3_766
Cl1 C1 H1A 92.2 3_766 .
Cl1 C1 H1A 117.2 . .
Cl1 C1 H1B 92.2 3_766 .
Cl1 C1 H1B 117.2 . .
C1 C1 Cl1 53.2(3) 3_766 3_766
C1 C1 H1A 117.2 3_766 .
C1 C1 H1B 117.2 3_766 .
H1A C1 H1B 114.2 . .
H1C O1 H1D 100(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1A C1A 1.9116(18) .
O1A C8A 1.217(2) .
O2A C11A 1.430(2) .
O2A C12A 1.396(2) .
O3A C22A 1.204(2) .
O4A C22A 1.345(2) .
O4A C23A 1.443(2) .
N1A C5A 1.398(2) .
N1A C8A 1.370(2) .
N1A C9A 1.455(2) .
N2A C12A 1.496(2) .
N2A C17A 1.421(2) .
N2A C22A 1.376(2) .
N3A H3AA 0.9200 .
N3A H3AB 0.9200 .
N3A C12A 1.440(2) .
N3A C15A 1.475(2) .
C1A C2A 1.397(3) .
C1A C6A 1.385(2) .
C2A H2A 0.9500 .
C2A C3A 1.386(3) .
C3A H3A 0.9500 .
C3A C4A 1.392(3) .
C4A H4A 0.9500 .
C4A C5A 1.387(2) .
C5A C6A 1.405(2) .
C6A C7A 1.520(2) .
C7A C8A 1.543(2) .
C7A C10A 1.534(2) .
C7A C13A 1.586(3) .
C9A H9AA 0.9800 .
C9A H9AB 0.9800 .
C9A H9AC 0.9800 .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C10A C11A 1.517(2) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A C13A 1.567(2) .
C13A C14A 1.564(2) .
C13A C16A 1.504(2) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14A C15A 1.524(3) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C16A C17A 1.392(3) .
C16A C21A 1.383(2) .
C17A C18A 1.391(3) .
C18A H18A 0.9500 .
C18A C19A 1.392(3) .
C19A H19A 0.9500 .
C19A C20A 1.381(3) .
C20A H20A 0.9500 .
C20A C21A 1.394(3) .
C21A H21A 0.9500 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
Br1B C1B 1.906(2) .
O1B C8B 1.212(2) .
O2B C11B 1.439(2) .
O2B C12B 1.387(2) .
O3B C22B 1.212(2) .
O4B C22B 1.336(2) .
O4B C23B 1.444(2) .
N1B C5B 1.407(2) .
N1B C8B 1.368(3) .
N1B C9B 1.449(3) .
N2B C12B 1.489(3) .
N2B C17B 1.426(2) .
N2B C22B 1.379(3) .
N3B H3BA 0.9200 .
N3B H3BB 0.9200 .
N3B C12B 1.436(2) .
N3B C15B 1.456(3) .
C1B C2B 1.389(3) .
C1B C6B 1.383(3) .
C2B H2B 0.9500 .
C2B C3B 1.390(3) .
C3B H3B 0.9500 .
C3B C4B 1.380(3) .
C4B H4B 0.9500 .
C4B C5B 1.381(3) .
C5B C6B 1.407(3) .
C6B C7B 1.524(3) .
C7B C8B 1.556(3) .
C7B C10B 1.532(3) .
C7B C13B 1.592(3) .
C9B H9BA 0.9800 .
C9B H9BB 0.9800 .
C9B H9BC 0.9800 .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C10B C11B 1.519(3) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B C13B 1.567(3) .
C13B C14B 1.565(3) .
C13B C16B 1.515(3) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C14B C15B 1.521(3) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B C17B 1.379(3) .
C16B C21B 1.384(3) .
C17B C18B 1.386(3) .
C18B H18B 0.9500 .
C18B C19B 1.388(3) .
C19B H19B 0.9500 .
C19B C20B 1.373(3) .
C20B H20B 0.9500 .
C20B C21B 1.391(3) .
C21B H21B 0.9500 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
Cl1 C1 1.794(6) 3_766
Cl1 C1 1.581(6) .
C1 Cl1 1.794(6) 3_766
C1 C1 1.734(10) 3_766
C1 H1A 0.9900 .
C1 H1B 0.9900 .
O1 H1C 0.848(10) .
O1 H1D 0.855(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3AB Br1B 0.92 2.92 3.8165(15) 164.2 2_645
N3B H3BB Br1B 0.92 3.11 3.6325(16) 118.2 4_566
C9B H9BC O3A 0.98 2.46 3.406(3) 163.4 4_665
C15B H15C O1B 0.99 2.65 3.346(2) 127.8 .
C23B H23F O1A 0.98 2.62 3.510(3) 151.5 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Br1A C1A C2A C3A 176.31(15) . .
Br1A C1A C6A C5A -171.13(14) . .
Br1A C1A C6A C7A 5.9(3) . .
O2A C12A C13A C7A -21.96(19) . .
O2A C12A C13A C14A 102.35(16) . .
O2A C12A C13A C16A -141.65(14) . .
N1A C5A C6A C1A 170.63(17) . .
N1A C5A C6A C7A -7.2(2) . .
N2A C12A C13A C7A 101.85(15) . .
N2A C12A C13A C14A -133.84(15) . .
N2A C12A C13A C16A -17.84(17) . .
N2A C17A C18A C19A -174.98(18) . .
N3A C12A C13A C7A -140.81(14) . .
N3A C12A C13A C14A -16.50(18) . .
N3A C12A C13A C16A 99.50(15) . .
C1A C2A C3A C4A -3.5(3) . .
C1A C6A C7A C8A -165.3(2) . .
C1A C6A C7A C10A -44.9(3) . .
C1A C6A C7A C13A 79.3(3) . .
C2A C1A C6A C5A 6.7(3) . .
C2A C1A C6A C7A -176.3(2) . .
C2A C3A C4A C5A 3.2(3) . .
C3A C4A C5A N1A -175.10(19) . .
C3A C4A C5A C6A 2.3(3) . .
C4A C5A C6A C1A -7.2(3) . .
C4A C5A C6A C7A 175.05(18) . .
C5A N1A C8A O1A -173.10(18) . .
C5A N1A C8A C7A 9.7(2) . .
C5A C6A C7A C8A 11.92(19) . .
C5A C6A C7A C10A 132.31(17) . .
C5A C6A C7A C13A -103.51(17) . .
C6A C1A C2A C3A -1.7(3) . .
C6A C7A C8A O1A 169.95(19) . .
C6A C7A C8A N1A -12.94(19) . .
C6A C7A C10A C11A -173.89(16) . .
C6A C7A C13A C12A -159.15(13) . .
C6A C7A C13A C14A 83.99(17) . .
C6A C7A C13A C16A -45.90(19) . .
C7A C10A C11A O2A -30.6(2) . .
C7A C13A C14A C15A 111.02(17) . .
C7A C13A C16A C17A -104.49(17) . .
C7A C13A C16A C21A 78.2(2) . .
C8A N1A C5A C4A 176.03(19) . .
C8A N1A C5A C6A -1.7(2) . .
C8A C7A C10A C11A -60.1(2) . .
C8A C7A C13A C12A 89.96(16) . .
C8A C7A C13A C14A -26.90(19) . .
C8A C7A C13A C16A -156.80(14) . .
C9A N1A C5A C4A 8.8(3) . .
C9A N1A C5A C6A -168.89(17) . .
C9A N1A C8A O1A -5.7(3) . .
C9A N1A C8A C7A 177.09(16) . .
C10A C7A C8A O1A 48.7(3) . .
C10A C7A C8A N1A -134.22(16) . .
C10A C7A C13A C12A -32.37(17) . .
C10A C7A C13A C14A -149.23(14) . .
C10A C7A C13A C16A 80.88(16) . .
C11A O2A C12A N2A -63.24(19) . .
C11A O2A C12A N3A 173.53(14) . .
C11A O2A C12A C13A 56.47(19) . .
C12A O2A C11A C10A -28.3(2) . .
C12A N2A C17A C16A -8.7(2) . .
C12A N2A C17A C18A 168.09(19) . .
C12A N2A C22A O3A -170.68(19) . .
C12A N2A C22A O4A 10.5(3) . .
C12A N3A C15A C14A -44.25(18) . .
C12A C13A C14A C15A -9.69(19) . .
C12A C13A C16A C17A 13.73(19) . .
C12A C13A C16A C21A -163.59(18) . .
C13A C7A C8A O1A -71.5(2) . .
C13A C7A C8A N1A 105.63(16) . .
C13A C7A C10A C11A 59.84(19) . .
C13A C14A C15A N3A 31.76(19) . .
C13A C16A C17A N2A -3.8(2) . .
C13A C16A C17A C18A 179.10(17) . .
C13A C16A C21A C20A 179.65(18) . .
C14A C13A C16A C17A 123.55(17) . .
C14A C13A C16A C21A -53.8(3) . .
C15A N3A C12A O2A -85.89(16) . .
C15A N3A C12A N2A 150.50(14) . .
C15A N3A C12A C13A 38.09(18) . .
C16A C13A C14A C15A -118.72(17) . .
C16A C17A C18A C19A 1.5(3) . .
C17A N2A C12A O2A 143.01(15) . .
C17A N2A C12A N3A -95.74(17) . .
C17A N2A C12A C13A 16.87(19) . .
C17A N2A C22A O3A -18.1(3) . .
C17A N2A C22A O4A 163.14(16) . .
C17A C16A C21A C20A 2.5(3) . .
C17A C18A C19A C20A 1.0(3) . .
C18A C19A C20A C21A -1.7(3) . .
C19A C20A C21A C16A 0.0(3) . .
C21A C16A C17A N2A 173.81(16) . .
C21A C16A C17A C18A -3.3(3) . .
C22A N2A C12A O2A -61.5(2) . .
C22A N2A C12A N3A 59.8(2) . .
C22A N2A C12A C13A 172.37(17) . .
C22A N2A C17A C16A -165.16(17) . .
C22A N2A C17A C18A 11.7(3) . .
C23A O4A C22A O3A -2.1(3) . .
C23A O4A C22A N2A 176.70(17) . .
Br1B C1B C2B C3B -175.32(15) . .
Br1B C1B C6B C5B 170.35(13) . .
Br1B C1B C6B C7B -7.8(3) . .
O2B C12B C13B C7B 21.5(2) . .
O2B C12B C13B C14B -102.48(18) . .
O2B C12B C13B C16B 140.76(16) . .
N1B C5B C6B C1B -169.85(16) . .
N1B C5B C6B C7B 8.8(2) . .
N2B C12B C13B C7B -103.58(16) . .
N2B C12B C13B C14B 132.42(15) . .
N2B C12B C13B C16B 15.66(18) . .
N2B C17B C18B C19B 175.93(18) . .
N3B C12B C13B C7B 140.42(15) . .
N3B C12B C13B C14B 16.42(18) . .
N3B C12B C13B C16B -100.34(16) . .
C1B C2B C3B C4B 3.2(3) . .
C1B C6B C7B C8B 165.7(2) . .
C1B C6B C7B C10B 44.4(3) . .
C1B C6B C7B C13B -80.1(3) . .
C2B C1B C6B C5B -7.0(3) . .
C2B C1B C6B C7B 174.85(19) . .
C2B C3B C4B C5B -3.2(3) . .
C3B C4B C5B N1B 174.44(18) . .
C3B C4B C5B C6B -2.2(3) . .
C4B C5B C6B C1B 7.2(3) . .
C4B C5B C6B C7B -174.18(18) . .
C5B N1B C8B O1B 173.48(18) . .
C5B N1B C8B C7B -8.2(2) . .
C5B C6B C7B C8B -12.54(19) . .
C5B C6B C7B C10B -133.81(17) . .
C5B C6B C7B C13B 101.66(18) . .
C6B C1B C2B C3B 2.2(3) . .
C6B C7B C8B O1B -169.3(2) . .
C6B C7B C8B N1B 12.54(19) . .
C6B C7B C10B C11B 172.01(16) . .
C6B C7B C13B C12B 163.02(16) . .
C6B C7B C13B C14B -80.0(2) . .
C6B C7B C13B C16B 50.8(2) . .
C7B C10B C11B O2B 32.8(2) . .
C7B C13B C14B C15B -108.61(17) . .
C7B C13B C16B C17B 105.35(18) . .
C7B C13B C16B C21B -79.7(2) . .
C8B N1B C5B C4B -177.25(18) . .
C8B N1B C5B C6B -0.2(2) . .
C8B C7B C10B C11B 57.0(2) . .
C8B C7B C13B C12B -87.47(19) . .
C8B C7B C13B C14B 29.5(2) . .
C8B C7B C13B C16B 160.30(16) . .
C9B N1B C5B C4B -4.4(3) . .
C9B N1B C5B C6B 172.56(17) . .
C9B N1B C8B O1B 0.5(3) . .
C9B N1B C8B C7B 178.84(17) . .
C10B C7B C8B O1B -45.2(3) . .
C10B C7B C8B N1B 136.62(16) . .
C10B C7B C13B C12B 34.3(2) . .
C10B C7B C13B C14B 151.30(16) . .
C10B C7B C13B C16B -77.95(19) . .
C11B O2B C12B N2B 65.2(2) . .
C11B O2B C12B N3B -171.38(16) . .
C11B O2B C12B C13B -56.0(2) . .
C12B O2B C11B C10B 27.0(2) . .
C12B N2B C17B C16B 7.6(2) . .
C12B N2B C17B C18B -171.02(18) . .
C12B N2B C22B O3B 164.16(19) . .
C12B N2B C22B O4B -16.7(3) . .
C12B N3B C15B C14B 48.97(18) . .
C12B C13B C14B C15B 11.76(19) . .
C12B C13B C16B C17B -12.0(2) . .
C12B C13B C16B C21B 162.93(19) . .
C13B C7B C8B O1B 74.3(2) . .
C13B C7B C8B N1B -103.87(17) . .
C13B C7B C10B C11B -62.2(2) . .
C13B C14B C15B N3B -35.34(18) . .
C13B C16B C17B N2B 3.4(2) . .
C13B C16B C17B C18B -177.86(16) . .
C13B C16B C21B C20B 179.57(18) . .
C14B C13B C16B C17B -122.39(18) . .
C14B C13B C16B C21B 52.6(3) . .
C15B N3B C12B O2B 82.53(18) . .
C15B N3B C12B N2B -152.92(15) . .
C15B N3B C12B C13B -40.85(18) . .
C16B C13B C14B C15B 120.59(17) . .
C16B C17B C18B C19B -2.6(3) . .
C17B N2B C12B O2B -141.88(15) . .
C17B N2B C12B N3B 95.59(17) . .
C17B N2B C12B C13B -14.87(18) . .
C17B N2B C22B O3B 16.0(3) . .
C17B N2B C22B O4B -164.77(17) . .
C17B C16B C21B C20B -5.8(3) . .
C17B C18B C19B C20B -2.3(3) . .
C18B C19B C20B C21B 3.1(3) . .
C19B C20B C21B C16B 1.0(3) . .
C21B C16B C17B N2B -172.07(17) . .
C21B C16B C17B C18B 6.7(3) . .
C22B N2B C12B O2B 66.4(2) . .
C22B N2B C12B N3B -56.1(2) . .
C22B N2B C12B C13B -166.54(16) . .
C22B N2B C17B C16B 159.60(18) . .
C22B N2B C17B C18B -19.0(3) . .
C23B O4B C22B O3B -0.1(3) . .
C23B O4B C22B N2B -179.26(16) . .
C1 Cl1 C1 Cl1 -0.002(1) 3_766 3_766
