#------------------------------------------------------------------------------
#$Date: 2024-09-28 00:09:18 +0200 (Sat 28 de Sep de 2024) $
#$Revision: 294925 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/27/1572707.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_1572707
loop_
_publ_author_name
'Jin, Ke'
'Xiao, Zuo'
'Xie, Huidong'
'Shen, Xingxing'
'Wang, Jizheng'
'Chen, Xiangyu'
'Wang, Zhijie'
'Zhao, Zujin'
'Yan, Keyou'
'Ding, Yong'
'Ding, Liming'
_publ_section_title
;
 Tether-entangled conjugated helices
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC04796F
_journal_year                    2024
_chemical_formula_moiety         'C102 H102 Br4 N10 O8, 2(C H4 O)'
_chemical_formula_sum            'C104 H110 Br4 N10 O10'
_chemical_formula_weight         1979.65
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.136(4)
_cell_angle_beta                 107.694(4)
_cell_angle_gamma                95.621(4)
_cell_formula_units_Z            2
_cell_length_a                   15.9913(15)
_cell_length_b                   19.7892(19)
_cell_length_c                   21.961(2)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      49.928
_cell_measurement_theta_min      2.160
_cell_volume                     5952.5(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            141007
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.052
_diffrn_reflns_theta_min         2.034
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.8387.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 11809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.093(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2311
_refine_ls_number_reflns         52897
_refine_ls_number_restraints     1871
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2034
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                32303
_reflns_number_total             52897
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04796f2.cif
_cod_data_source_block           230505_j2_zwj_0m
_cod_original_cell_volume        5952.6(10)
_cod_database_code               1572707
_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_max   0.876
_shelx_estimated_absorpt_t_min   0.792
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C37-C7FA
 2.55 with sigma of 0.01
 C06I-C7FA
 2.65 with sigma of 0.01
 C47-C37
 2.65 with sigma of 0.01
 C99-C7FA
 1.45 with sigma of 0.01
 C6FA-C47
 1.55 with sigma of 0.01
 C6FA-C37
 1.55 with sigma of 0.01
 C99-C37
 1.55 with sigma of 0.01
 C4FA-C3FA
 1.55 with sigma of 0.01
 C43-C06I
 1.55 with sigma of 0.01
 C8EA-C7EA \\sim C9EA-C8EA \\sim C7EA-C05B \\sim C6EA-C05B \\sim C6EA-C5EA
\\sim C5EA-C4EA \\sim C4EA-
 C2DA
 with sigma of 0.02
3. Rigid bond restraints
 C6DA, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C06I, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within -2.3A with sigma of 0.01 and
sigma for terminal atoms of 0.02
5.a Riding coordinates:
 N053(H053), N12(H12), O4(H4), O2AA(H2AA)
5.b Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B), C018(H01C,H01D), C03D(H03A,H03B), C03H(H03L,H03M), C03J(H03O,
 H03P), C03T(H03D,H03E), C03V(H03F,H03G), C03W(H03H,H03I), C03Y(H03J,H03K),
 C044(H04G,H04H), C04F(H04A,H04B), C04G(H04C,H04D), C04K(H04I,H04K), C04L(H04L,
 H04M), C04R(H04E,H04F), C04S(H04N,H04O), C04Y(H04Q,H04R), C054(H05G,H05H),
 C056(H05A,H05B), C05B(H05I,H05J), C05E(H05K,H05L), C05J(H05C,H05D), C05K(H05M,
 H05N), C05N(H05O,H05P), C05U(H05R,H05S), C05W(H05E,H05F), C060(H06A,H06B),
 C064(H06I,H06J), C065(H06C,H06D), C06D(H06E,H06F), C06E(H06K,H06L), C06I(H06G,
 H06H), C22(H22A,H22B), C4(H4A,H4B), C23(H23A,H23B), C28(H28A,H28B), C5AA(H5AA,
 H5AB), C7AA(H7AA,H7AB), C5BA(H5BA,H5BB), C11(H11A,H11B), C6AA(H6AA,H6AB),
 C8AA(H8AA,H8AB), C7BA(H7BA,H7BB), C19(H19A,H19B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C29(H29A,H29B), C2BA(H2BA,H2BB), C0CA(H0CA,H0CB),
 C1CA(H1CA,H1CB), C9BA(H9BA,H9BB), C20(H20A,H20B), C1DA(H1DA,H1DB), C9CA(H9CA,
 H9CB), C4DA(H4DA,H4DB), C3DA(H3DA,H3DB), C9DA(H9DA,H9DB), C5DA(H5DA,H5DB),
 C7DA(H7DA,H7DB), C2DA(H2DA,H2DB), C0EA(H0EA,H0EB), C1EA(H1EA,H1EB), C3EA(H3EA,
 H3EB), C7EA(H7EA,H7EB), C9EA(H9EA,H9EB), C5EA(H5EA,H5EB), C8EA(H8EA,H8EB),
 C6EA(H6EA,H6EB), C4EA(H4EA,H4EB), C43(H43A,H43B), C47(H47A,H47B), C3FA(H3FA,
 H3FB), C4FA(H4FA,H4FB), C36(H36A,H36B), C40(H40A,H40B), C7FA(H7FA,H7FB),
 C6FA(H6FA,H6FB), C37(H37A,H37B), C99(H99A,H99B)
5.c Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00Z(H00Z), C012(H012), C019(H019), C01B(H01E), C01H(H01H),
 C01J(H01J), C020(H020), C029(H029), C02C(H02C), C02F(H02F), C02H(H02H),
 C02I(H02I), C02V(H02V), C02X(H02X), C033(H033), C03C(H03C), C03I(H03N),
 C03N(H03Q), C03R(H03R), C03X(H03X), C048(H048), C04J(H04J), C04P(H04P),
 C04U(H04U), N058(H058), C05P(H05Q), C16(H16), C8(H8), C2EA(H2EA), C6DA(H6DA),
 C30(H30), C6(H6), C7(H7), C10(H10), C18(H18), C0BA(H0BA), C9AA(H9AA),
 C4CA(H4CA), C2CA(H2CA), C6CA(H6CA), N0DA(H0DA)
5.d Idealised Me refined as rotating group:
 C0DA(H0DB,H0DC,H0DD), C1FA(H1FA,H1FB,H1FC), C2FA(H2FA,H2FB,H2FC), C5FA(H5FA,
 H5FB,H5FC)
5.e Idealised tetrahedral OH refined as rotating group:
 O0AA(H0AA), O4AA(H4AA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'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
Br02 Br 1.05154(5) 0.62810(4) 0.73003(4) 0.0771(2) Uani 1 1 d . U . . .
Br03 Br 1.32129(6) 0.95525(6) 0.96038(5) 0.1061(4) Uani 1 1 d . U . . .
Br04 Br -0.49048(6) 0.42825(9) 0.00825(6) 0.1231(5) Uani 1 1 d . U . . .
Br05 Br 1.06001(11) 0.93010(8) 1.41716(8) 0.1313(5) Uani 1 1 d . U . . .
Br06 Br -0.25000(11) 0.06169(9) -0.42654(7) 0.1308(5) Uani 1 1 d . U . . .
Br07 Br 0.68760(11) 0.79613(10) 1.13870(7) 0.1354(5) Uani 1 1 d . U . . .
Br08 Br 0.13304(11) 0.22850(9) -0.15608(7) 0.1360(5) Uani 1 1 d . U . . .
O009 O 0.8785(3) 0.7912(3) 1.0098(2) 0.0644(11) Uani 1 1 d . U . . .
O00A O -0.0727(3) 0.4729(2) 0.2765(2) 0.0563(10) Uani 1 1 d . U . . .
N00B N 0.0636(3) 0.5001(2) 0.3643(2) 0.0451(10) Uani 1 1 d . U . . .
C00C C 0.4869(4) 0.7579(4) 0.6329(3) 0.0559(14) Uani 1 1 d . U . . .
O00D O 0.8881(3) 0.7312(3) 0.7148(2) 0.0594(10) Uani 1 1 d . U . . .
O00E O 0.0556(4) 0.1157(3) 0.2088(2) 0.0780(15) Uani 1 1 d . U . . .
O00F O -0.0557(4) 0.2690(3) -0.0205(2) 0.0745(13) Uani 1 1 d . U . . .
O00G O 0.4118(4) 0.4389(3) 0.6455(3) 0.0831(16) Uani 1 1 d . U . . .
N00H N 1.1421(4) 0.7567(3) 1.0459(3) 0.0581(12) Uani 1 1 d . U . . .
O00J O 1.0251(4) 0.6627(3) 1.2947(2) 0.0722(12) Uani 1 1 d . U . . .
N00K N 0.7652(4) 0.7422(3) 0.9020(3) 0.0571(12) Uani 1 1 d . U . . .
N00L N -0.0387(4) 0.1041(3) 0.1019(2) 0.0560(12) Uani 1 1 d . U . . .
O00M O 0.3956(4) 0.3063(3) 0.3629(3) 0.0931(19) Uani 1 1 d . U . . .
O00N O 0.3938(3) 0.6788(3) 0.3782(3) 0.0783(15) Uani 1 1 d . U . . .
N00O N 0.7540(3) 0.6623(3) 0.6291(2) 0.0493(11) Uani 1 1 d . U . . .
N00Q N 0.5656(3) 0.8024(3) 0.6839(3) 0.0525(11) Uani 1 1 d . U . . .
N00R N 0.3062(4) 0.4089(3) 0.5369(3) 0.0567(12) Uani 1 1 d . U . . .
N00S N -0.3244(4) 0.1780(3) -0.0488(3) 0.0615(13) Uani 1 1 d . U . . .
C00U C 0.8778(4) 0.6505(3) 0.7943(3) 0.0446(12) Uani 1 1 d . U . . .
H00U H 0.923762 0.695640 0.816541 0.054 Uiso 1 1 calc R . . . .
O00V O -0.4427(4) 0.1438(3) -0.1523(3) 0.0925(19) Uani 1 1 d . U . . .
C00W C 0.5156(4) 0.6543(3) 0.6713(3) 0.0464(12) Uani 1 1 d . U . . .
C00X C 0.3594(4) 0.5540(3) 0.3659(3) 0.0495(13) Uani 1 1 d . U . . .
N00Y N 0.8578(4) 0.5126(3) 0.8980(2) 0.0615(13) Uani 1 1 d . U . . .
C00Z C 0.4851(4) 0.5806(3) 0.6604(3) 0.0505(13) Uani 1 1 d . U . . .
H00Z H 0.518087 0.562571 0.692494 0.061 Uiso 1 1 calc R . . . .
C012 C 0.3861(4) 0.6309(3) 0.5655(3) 0.0444(12) Uani 1 1 d . U . . .
H012 H 0.353816 0.647815 0.532197 0.053 Uiso 1 1 calc R . . . .
C013 C 0.4634(4) 0.6801(3) 0.6232(3) 0.0463(12) Uani 1 1 d . U . . .
C014 C 0.8504(4) 0.7874(3) 0.9503(3) 0.0528(14) Uani 1 1 d . U . . .
O015 O -0.1976(4) 0.6069(3) 0.1360(4) 0.0901(17) Uani 1 1 d . U . . .
C016 C 0.6775(4) 0.5994(3) 0.5977(2) 0.0445(12) Uani 1 1 d . U . . .
C017 C 0.7080(5) 0.7067(4) 0.9273(3) 0.0665(18) Uani 1 1 d . U . . .
H01A H 0.746282 0.690813 0.961720 0.080 Uiso 1 1 calc R . . . .
H01B H 0.665005 0.660988 0.886922 0.080 Uiso 1 1 calc R . . . .
C018 C 0.0469(4) 0.5732(3) 0.4053(3) 0.0534(14) Uani 1 1 d . U . . .
H01C H 0.013654 0.592755 0.372090 0.064 Uiso 1 1 calc R . . . .
H01D H 0.105599 0.609904 0.436683 0.064 Uiso 1 1 calc R . . . .
C019 C 0.4359(4) 0.5672(3) 0.4228(2) 0.0419(11) Uani 1 1 d . U . . .
H019 H 0.472504 0.616841 0.451497 0.050 Uiso 1 1 calc R . . . .
C01B C 0.6043(4) 0.5913(3) 0.5411(3) 0.0457(12) Uani 1 1 d . U . . .
H01E H 0.596233 0.632664 0.529893 0.055 Uiso 1 1 calc R . . . .
C01D C 0.6271(4) 0.7757(3) 0.7269(3) 0.0472(12) Uani 1 1 d . U . . .
C01E C -0.1819(5) -0.0286(4) -0.2908(3) 0.0635(16) Uani 1 1 d . U . . .
C01F C 0.4082(4) 0.5334(3) 0.6039(3) 0.0479(13) Uani 1 1 d . U . . .
C01G C 1.0544(4) 0.7171(3) 1.1263(3) 0.0484(12) Uani 1 1 d . U . . .
C01H C -0.1899(4) 0.2178(3) 0.0572(3) 0.0527(14) Uani 1 1 d . U . . .
H01H H -0.211760 0.258634 0.081291 0.063 Uiso 1 1 calc R . . . .
O01I O 1.2656(3) 0.8240(4) 1.1469(3) 0.0865(16) Uani 1 1 d . U . . .
C01J C 0.3297(4) 0.4222(3) 0.3358(3) 0.0495(13) Uani 1 1 d . U . . .
H01J H 0.293977 0.372314 0.306457 0.059 Uiso 1 1 calc R . . . .
C01K C 0.4081(4) 0.4360(4) 0.3940(3) 0.0538(14) Uani 1 1 d . U . . .
C01L C 1.0491(5) 0.7440(4) 1.2423(3) 0.0611(15) Uani 1 1 d . U . . .
C01M C 1.0085(5) 0.7182(4) 1.2864(3) 0.0617(16) Uani 1 1 d . U . . .
C01N C -0.2363(4) 0.1730(3) -0.0160(3) 0.0526(13) Uani 1 1 d . U . . .
C01O C 0.9056(4) 0.8298(3) 0.9275(3) 0.0531(14) Uani 1 1 d . U . . .
O01P O 1.0317(4) 0.9971(4) 0.8377(4) 0.0881(16) Uani 1 1 d . U . . .
C01Q C 0.8051(4) 0.5387(3) 0.7951(3) 0.0528(13) Uani 1 1 d . U . . .
C01R C 0.3042(4) 0.4804(3) 0.3209(3) 0.0453(12) Uani 1 1 d . U . . .
C01S C 0.1373(4) 0.3979(3) 0.3732(3) 0.0434(12) Uani 1 1 d . U . . .
C01U C 0.7480(4) 0.5613(3) 0.6922(3) 0.0516(13) Uani 1 1 d . U . . .
C01V C -0.1816(4) 0.4812(4) 0.1002(3) 0.0607(15) Uani 1 1 d . U . . .
C01W C 0.2774(4) 0.5048(3) 0.4954(3) 0.0438(11) Uani 1 1 d . U . . .
C01X C 0.8134(4) 0.6282(3) 0.7258(3) 0.0446(12) Uani 1 1 d . U . . .
C01Y C 1.0558(4) 0.7085(3) 1.0128(3) 0.0496(13) Uani 1 1 d . U . . .
C01Z C 0.0945(4) 0.3963(4) 0.1538(3) 0.0580(15) Uani 1 1 d . U . . .
C020 C 0.1950(4) 0.3754(3) 0.4195(3) 0.0463(12) Uani 1 1 d . U . . .
H020 H 0.189904 0.323457 0.407969 0.056 Uiso 1 1 calc R . . . .
C021 C -0.0575(4) 0.2523(3) 0.1687(3) 0.0454(12) Uani 1 1 d . U . . .
O023 O 0.7609(5) 0.4191(3) 0.7918(2) 0.096(2) Uani 1 1 d . U . . .
C024 C 0.6790(4) 0.5438(3) 0.6229(3) 0.0487(13) Uani 1 1 d . U . . .
C025 C 0.5569(4) 0.4596(3) 0.5150(3) 0.0563(15) Uani 1 1 d . U . . .
C026 C 0.0095(4) 0.2264(3) 0.2054(3) 0.0507(13) Uani 1 1 d . U . . .
C027 C 0.7692(4) 0.7999(3) 0.8209(3) 0.0472(12) Uani 1 1 d . U . . .
C028 C 0.0551(4) 0.4581(4) 0.1657(3) 0.0527(13) Uani 1 1 d . U . . .
C029 C -0.1251(4) 0.0977(3) -0.0128(3) 0.0506(13) Uani 1 1 d . U . . .
H029 H -0.101499 0.057248 -0.035390 0.061 Uiso 1 1 calc R . . . .
C02C C 0.1071(4) 0.5271(4) 0.2156(3) 0.0519(13) Uani 1 1 d . U . . .
H02C H 0.083269 0.570230 0.220868 0.062 Uiso 1 1 calc R . . . .
C02E C 1.1290(5) 0.7215(5) 0.7937(4) 0.0702(18) Uani 1 1 d . U . . .
C02F C -0.0889(4) 0.4987(4) 0.1402(3) 0.0572(14) Uani 1 1 d . U . . .
H02F H -0.060939 0.545824 0.180145 0.069 Uiso 1 1 calc R . . . .
C02H C 0.0704(4) 0.2713(3) 0.2713(3) 0.0515(13) Uani 1 1 d . U . . .
H02H H 0.115107 0.251556 0.294261 0.062 Uiso 1 1 calc R . . . .
C02I C 0.6208(4) 0.4749(3) 0.5800(3) 0.0558(14) Uani 1 1 d . U . . .
H02I H 0.624415 0.436076 0.595455 0.067 Uiso 1 1 calc R . . . .
C02J C 0.5975(4) 0.7062(3) 0.7265(3) 0.0541(14) Uani 1 1 d . U . . .
C02K C -0.1125(4) 0.2027(3) 0.0943(3) 0.0530(13) Uani 1 1 d . U . . .
C02L C -0.0385(4) 0.4477(4) 0.1216(3) 0.0571(15) Uani 1 1 d . U . . .
C02N C 0.2236(4) 0.4700(4) 0.2617(3) 0.0492(12) Uani 1 1 d . U . . .
C02O C 0.8619(4) 0.8395(3) 0.8634(3) 0.0489(13) Uani 1 1 d . U . . .
N02P N 1.1330(4) 0.9247(3) 0.8436(3) 0.0672(14) Uani 1 1 d . U . . .
C02Q C -0.2185(5) 0.0247(3) -0.2428(3) 0.0581(15) Uani 1 1 d . U . . .
C02R C 0.8723(4) 0.6053(3) 0.8279(3) 0.0515(13) Uani 1 1 d . U . . .
O02S O -0.1931(4) -0.0946(3) -0.3003(2) 0.0719(13) Uani 1 1 d . U . . .
C02T C 0.1966(4) 0.5350(4) 0.2597(3) 0.0522(13) Uani 1 1 d . U . . .
C02U C -0.3650(5) 0.1427(4) -0.1229(3) 0.0670(18) Uani 1 1 d . U . . .
C02V C 0.7425(5) 0.5158(3) 0.7271(3) 0.0550(14) Uani 1 1 d . U . . .
H02V H 0.697094 0.470293 0.704783 0.066 Uiso 1 1 calc R . . . .
N02W N -0.3064(4) 0.5238(4) 0.1341(4) 0.0765(16) Uani 1 1 d . U . . .
C02X C 1.0057(4) 0.6875(3) 0.9403(3) 0.0501(13) Uani 1 1 d . U . . .
H02X H 1.023740 0.714936 0.917104 0.060 Uiso 1 1 calc R . . . .
N02Y N 0.0544(4) 0.3296(3) 0.0882(2) 0.0573(12) Uani 1 1 d . U . . .
C031 C -0.1938(4) 0.1191(3) -0.0521(3) 0.0512(13) Uani 1 1 d . U . . .
C032 C -0.0908(4) 0.1375(3) 0.0621(3) 0.0512(13) Uani 1 1 d . U . . .
C033 C -0.0616(4) 0.3256(3) 0.2023(3) 0.0468(12) Uani 1 1 d . U . . .
H033 H -0.108189 0.343955 0.179335 0.056 Uiso 1 1 calc R . . . .
C034 C 0.0021(4) 0.3741(3) 0.2703(3) 0.0471(12) Uani 1 1 d . U . . .
C035 C 0.9114(5) 0.5858(3) 0.9372(3) 0.0580(15) Uani 1 1 d . U . . .
C036 C -0.2319(5) 0.0889(3) -0.1299(3) 0.0558(14) Uani 1 1 d . U . . .
N038 N 0.5105(5) 0.3857(3) 0.4637(3) 0.0771(18) Uani 1 1 d . U . . .
C039 C 0.9319(4) 0.6283(3) 0.9037(3) 0.0509(13) Uani 1 1 d . U . . .
C03B C 0.0683(4) 0.3462(3) 0.3059(2) 0.0449(12) Uani 1 1 d . U . . .
C03C C 0.9966(4) 0.8605(3) 0.9654(3) 0.0490(13) Uani 1 1 d . U . . .
H03C H 1.024464 0.854361 1.007178 0.059 Uiso 1 1 calc R . . . .
C03D C -0.0575(5) 0.0208(4) 0.0723(3) 0.0617(16) Uani 1 1 d . U . . .
H03A H -0.019071 0.006507 0.108027 0.074 Uiso 1 1 calc R . . . .
H03B H -0.040283 0.001820 0.030376 0.074 Uiso 1 1 calc R . . . .
C03E C 0.3779(4) 0.4567(3) 0.5987(3) 0.0547(14) Uani 1 1 d . U . . .
C03F C 1.1345(4) 0.7744(3) 1.1596(3) 0.0503(13) Uani 1 1 d . U . . .
C03H C 1.1961(5) 0.7586(4) 1.0047(4) 0.0678(17) Uani 1 1 d . U . . .
H03L H 1.246181 0.804455 1.032592 0.081 Uiso 1 1 calc R . . . .
H03M H 1.158306 0.762824 0.961814 0.081 Uiso 1 1 calc R . . . .
C03I C 1.0120(5) 0.7027(4) 1.1688(3) 0.0547(14) Uani 1 1 d . U . . .
H03N H 0.957693 0.664523 1.147591 0.066 Uiso 1 1 calc R . . . .
C03J C 1.1748(6) 0.6149(5) 0.9220(4) 0.0719(18) Uani 1 1 d . U . . .
H03O H 1.125371 0.625799 0.889807 0.086 Uiso 1 1 calc R . . . .
H03P H 1.210429 0.589389 0.894460 0.086 Uiso 1 1 calc R . . . .
C03K C 1.0080(4) 0.9077(3) 0.8814(3) 0.0558(14) Uani 1 1 d . U . . .
C03N C 1.1685(4) 0.8139(4) 1.2333(3) 0.0610(16) Uani 1 1 d . U . . .
H03Q H 1.222937 0.852146 1.256127 0.073 Uiso 1 1 calc R . . . .
C03Q C -0.0814(4) 0.3781(4) 0.0613(3) 0.0574(15) Uani 1 1 d . U . . .
C03R C 1.0479(4) 0.8996(4) 0.9445(3) 0.0584(15) Uani 1 1 d . U . . .
H03R H 1.110335 0.921403 0.972198 0.070 Uiso 1 1 calc R . . . .
C03S C -0.4254(4) 0.4075(5) 0.0824(3) 0.0644(16) Uani 1 1 d . U . . .
C03T C -0.0067(5) 0.5665(4) 0.4494(4) 0.0699(18) Uani 1 1 d . U . . .
H03D H -0.061922 0.525523 0.418220 0.084 Uiso 1 1 calc R . . . .
H03E H -0.026365 0.613746 0.466977 0.084 Uiso 1 1 calc R . . . .
C03V C 0.5418(6) 0.8575(5) 0.8477(4) 0.080(2) Uani 1 1 d . U . . .
H03F H 0.526196 0.811354 0.803358 0.096 Uiso 1 1 calc R . . . .
H03G H 0.485566 0.863941 0.856892 0.096 Uiso 1 1 calc R . . . .
C03W C -0.1571(6) -0.0179(4) 0.0507(4) 0.0685(17) Uani 1 1 d . U . . .
H03H H -0.163136 -0.072880 0.031801 0.082 Uiso 1 1 calc R . . . .
H03I H -0.194451 -0.007530 0.011584 0.082 Uiso 1 1 calc R . . . .
C03X C 1.1261(4) 0.7990(4) 1.2721(3) 0.0556(14) Uani 1 1 d . U . . .
H03X H 1.150453 0.827573 1.321986 0.067 Uiso 1 1 calc R . . . .
C03Y C 0.0427(5) 0.5509(5) 0.5141(3) 0.0699(18) Uani 1 1 d . U . . .
H03J H 0.108171 0.573804 0.531859 0.084 Uiso 1 1 calc R . . . .
H03K H 0.020395 0.575852 0.552309 0.084 Uiso 1 1 calc R . . . .
C044 C -0.5289(6) 0.4641(6) 0.2389(5) 0.093(2) Uani 1 1 d . U . . .
H04G H -0.590654 0.462082 0.239625 0.111 Uiso 1 1 calc R . . . .
H04H H -0.533181 0.446878 0.189216 0.111 Uiso 1 1 calc R . . . .
N047 N 0.2563(3) 0.6052(3) 0.2983(3) 0.0576(12) Uani 1 1 d . U . . .
C048 C 0.9473(4) 0.6153(4) 1.0111(3) 0.0533(13) Uani 1 1 d . U . . .
H048 H 0.924503 0.591105 1.034843 0.064 Uiso 1 1 calc R . . . .
C049 C 1.2216(5) 0.7284(5) 0.8315(4) 0.0712(17) Uani 1 1 d . U . . .
C04D C 1.0570(4) 0.9444(4) 0.8521(4) 0.0614(16) Uani 1 1 d . U . . .
C04F C 0.6126(6) 0.8473(5) 0.9121(4) 0.081(2) Uani 1 1 d . U . . .
H04A H 0.671793 0.849322 0.906455 0.098 Uiso 1 1 calc R . . . .
H04B H 0.620969 0.890360 0.956998 0.098 Uiso 1 1 calc R . . . .
C04G C 0.0294(6) 0.4670(5) 0.4975(4) 0.0745(19) Uani 1 1 d . U . . .
H04C H 0.029974 0.438316 0.449778 0.089 Uiso 1 1 calc R . . . .
H04D H -0.029960 0.447962 0.497871 0.089 Uiso 1 1 calc R . . . .
C04J C 1.2761(5) 0.7982(5) 0.8804(4) 0.0714(18) Uani 1 1 d . U . . .
H04J H 1.336423 0.802412 0.908611 0.086 Uiso 1 1 calc R . . . .
C04K C 1.2365(5) 0.6902(5) 0.9815(4) 0.0725(18) Uani 1 1 d . U . . .
H04I H 1.285805 0.704270 0.966861 0.087 Uiso 1 1 calc R . . . .
H04K H 1.264861 0.681346 1.023780 0.087 Uiso 1 1 calc R . . . .
C04L C 0.8724(7) 0.4536(4) 0.9261(4) 0.080(2) Uani 1 1 d . U . . .
H04L H 0.833106 0.403905 0.889964 0.096 Uiso 1 1 calc R . . . .
H04M H 0.857175 0.466799 0.968950 0.096 Uiso 1 1 calc R . . . .
C04O C 1.1543(5) 0.8591(4) 0.8462(4) 0.0659(17) Uani 1 1 d . U . . .
C04P C -0.4629(5) 0.3491(4) 0.0913(4) 0.0695(18) Uani 1 1 d . U . . .
H04P H -0.521949 0.319871 0.059410 0.083 Uiso 1 1 calc R . . . .
C04R C -0.3138(5) 0.0684(4) 0.0546(4) 0.0708(18) Uani 1 1 d . U . . .
H04E H -0.360179 0.020664 0.033015 0.085 Uiso 1 1 calc R . . . .
H04F H -0.287302 0.068679 0.019339 0.085 Uiso 1 1 calc R . . . .
C04S C 0.9813(7) 0.4505(5) 0.9457(4) 0.082(2) Uani 1 1 d . U . . .
H04N H 1.017771 0.499469 0.985258 0.098 Uiso 1 1 calc R . . . .
H04O H 0.990006 0.411866 0.963793 0.098 Uiso 1 1 calc R . . . .
C04T C 0.7982(7) 0.8401(7) 1.2208(5) 0.095(2) Uani 1 1 d . U . . .
C04U C -0.3433(5) 0.0833(4) -0.2350(3) 0.0631(16) Uani 1 1 d . U . . .
H04U H -0.397548 0.094830 -0.256835 0.076 Uiso 1 1 calc R . . . .
C04V C -0.0287(4) 0.3221(4) 0.0386(3) 0.0586(15) Uani 1 1 d . U . . .
C04Y C 0.7690(4) 0.7033(4) 0.5877(4) 0.0641(16) Uani 1 1 d . U . . .
H04Q H 0.804089 0.755525 0.620448 0.077 Uiso 1 1 calc R . . . .
H04R H 0.709904 0.705587 0.557698 0.077 Uiso 1 1 calc R . . . .
C052 C -0.3092(5) 0.1054(4) -0.1605(3) 0.0611(15) Uani 1 1 d . U . . .
N053 N 1.2579(5) 0.6629(4) 0.8132(4) 0.0848(18) Uani 1 1 d . U . . .
H053 H 1.265203 0.644843 0.844889 0.102 Uiso 1 1 d R . . . .
C054 C -0.4861(6) 0.4160(5) 0.2694(4) 0.084(2) Uani 1 1 d . U . . .
H05G H -0.473918 0.438883 0.320805 0.101 Uiso 1 1 calc R . . . .
H05H H -0.427136 0.414955 0.263662 0.101 Uiso 1 1 calc R . . . .
C055 C 1.2435(4) 0.8627(5) 0.8888(4) 0.075(2) Uani 1 1 d . U . . .
C056 C 0.5792(5) 0.8836(4) 0.7081(4) 0.0643(17) Uani 1 1 d . U . . .
H05A H 0.553418 0.894828 0.666972 0.077 Uiso 1 1 calc R . . . .
H05B H 0.644826 0.907323 0.730227 0.077 Uiso 1 1 calc R . . . .
N058 N 0.7548(8) 0.9562(5) 1.2552(6) 0.116(2) Uani 1 1 d . U . . .
H058 H 0.724248 0.952876 1.212991 0.139 Uiso 1 1 calc R . . . .
C05B C 0.6682(11) 0.8713(9) 1.3885(7) 0.131(4) Uani 1 1 d D U . . .
H05I H 0.651241 0.903558 1.427578 0.158 Uiso 1 1 calc R . . . .
H05J H 0.620144 0.824104 1.360296 0.158 Uiso 1 1 calc R . . . .
C05E C 1.0195(8) 0.4354(6) 0.8920(5) 0.095(2) Uani 1 1 d . U . . .
H05K H 0.972005 0.398334 0.847008 0.114 Uiso 1 1 calc R . . . .
H05L H 1.068437 0.410152 0.903733 0.114 Uiso 1 1 calc R . . . .
C05J C 0.1100(5) 0.4544(5) 0.5562(4) 0.079(2) Uani 1 1 d . U . . .
H05C H 0.169337 0.480738 0.561283 0.095 Uiso 1 1 calc R . . . .
H05D H 0.103450 0.476670 0.602664 0.095 Uiso 1 1 calc R . . . .
C05K C -0.3522(6) 0.5889(6) 0.1618(6) 0.091(2) Uani 1 1 d . U . . .
H05M H -0.304296 0.633422 0.199430 0.109 Uiso 1 1 calc R . . . .
H05N H -0.381102 0.602280 0.122583 0.109 Uiso 1 1 calc R . . . .
C05N C 0.2112(6) 0.4472(6) 0.0741(5) 0.094(2) Uani 1 1 d . U . . .
H05O H 0.150957 0.447520 0.077601 0.113 Uiso 1 1 calc R . . . .
H05P H 0.206402 0.448870 0.028638 0.113 Uiso 1 1 calc R . . . .
C05O C 0.9491(8) 0.8911(6) 1.3365(6) 0.098(3) Uani 1 1 d . U . . .
C05P C 0.9011(8) 0.9404(6) 1.3222(6) 0.102(3) Uani 1 1 d . U . . .
H05Q H 0.925267 0.993013 1.349457 0.122 Uiso 1 1 calc R . . . .
C05U C 0.1620(7) 0.3035(6) 0.0263(4) 0.092(2) Uani 1 1 d . U . . .
H05R H 0.119867 0.309660 -0.013780 0.110 Uiso 1 1 calc R . . . .
H05S H 0.189790 0.261997 0.006480 0.110 Uiso 1 1 calc R . . . .
C05W C 0.0180(10) 0.0183(8) -0.3940(8) 0.136(4) Uani 1 1 d . U . . .
H05E H -0.011076 -0.000729 -0.445987 0.164 Uiso 1 1 calc R . . . .
H05F H -0.000193 0.065323 -0.372451 0.164 Uiso 1 1 calc R . . . .
C060 C 0.1932(6) 0.3520(5) 0.5715(4) 0.078(2) Uani 1 1 d . U . . .
H06A H 0.222494 0.392504 0.620176 0.094 Uiso 1 1 calc R . . . .
H06B H 0.174787 0.305285 0.575859 0.094 Uiso 1 1 calc R . . . .
C064 C -0.4705(7) 0.5437(7) 0.2833(5) 0.112(3) Uani 1 1 d . U . . .
H06I H -0.445690 0.551086 0.333093 0.134 Uiso 1 1 calc R . . . .
H06J H -0.510263 0.578713 0.280967 0.134 Uiso 1 1 calc R . . . .
C065 C 1.1778(6) 0.9610(6) 0.8092(5) 0.085(2) Uani 1 1 d . U . . .
H06C H 1.215132 1.011057 0.846119 0.102 Uiso 1 1 calc R . . . .
H06D H 1.129557 0.969653 0.774232 0.102 Uiso 1 1 calc R . . . .
C06D C -0.1167(8) -0.0591(5) -0.3844(5) 0.096(2) Uani 1 1 d . U . . .
H06E H -0.131350 -0.109954 -0.386644 0.116 Uiso 1 1 calc R . . . .
H06F H -0.153586 -0.061037 -0.430592 0.116 Uiso 1 1 calc R . . . .
C06E C 0.7081(7) 0.4485(8) 0.4433(5) 0.118(4) Uani 1 1 d . U . . .
H06K H 0.713993 0.432333 0.396609 0.141 Uiso 1 1 calc R . . . .
H06L H 0.648405 0.460687 0.437744 0.141 Uiso 1 1 calc R . . . .
N06H N 0.9616(6) 0.7621(4) 1.3187(4) 0.0863(18) Uani 1 1 d . U . . .
C06I C 1.3390(7) 0.6668(7) 0.7940(6) 0.120(3) Uani 1 1 d D U . . .
H06G H 1.344130 0.614960 0.768941 0.145 Uiso 1 1 calc R . . . .
H06H H 1.393316 0.692401 0.837965 0.145 Uiso 1 1 calc R . . . .
C9 C 0.4602(4) 0.5086(3) 0.4386(3) 0.0475(12) Uani 1 1 d . U . . .
C16 C 0.1725(4) 0.4000(3) 0.2074(3) 0.0456(12) Uani 1 1 d . U . . .
H16 H 0.190302 0.355388 0.206688 0.055 Uiso 1 1 calc R . . . .
C17 C 0.3399(4) 0.6191(4) 0.3494(3) 0.0563(14) Uani 1 1 d . U . . .
C22 C 0.2473(5) 0.6645(4) 0.2717(4) 0.072(2) Uani 1 1 d . U . . .
H22A H 0.182232 0.662492 0.251004 0.086 Uiso 1 1 calc R . . . .
H22B H 0.276342 0.714374 0.312238 0.086 Uiso 1 1 calc R . . . .
C24 C 0.4353(5) 0.3694(4) 0.4040(3) 0.0684(18) Uani 1 1 d . U . . .
Br1 Br -0.25796(6) 0.33826(5) 0.25362(4) 0.0791(2) Uani 1 1 d . U . . .
O3AA O 0.4337(3) 0.7832(2) 0.5992(2) 0.0649(12) Uani 1 1 d . U . . .
C1BA C 0.1386(4) 0.4763(3) 0.3966(3) 0.0467(12) Uani 1 1 d . U . . .
C3 C 0.3551(4) 0.5572(3) 0.5557(2) 0.0437(11) Uani 1 1 d . U . . .
C5 C 0.2608(4) 0.4297(3) 0.4833(3) 0.0431(11) Uani 1 1 d . U . . .
C8 C 0.2131(4) 0.5274(3) 0.4524(3) 0.0430(11) Uani 1 1 d . U . . .
H8 H 0.221116 0.579122 0.462230 0.052 Uiso 1 1 calc R . . . .
C2EA C 1.0997(4) 0.7885(4) 0.8024(3) 0.0598(15) Uani 1 1 d . U . . .
H2EA H 1.038466 0.784357 0.776200 0.072 Uiso 1 1 calc R . . . .
C6DA C -0.2230(5) 0.4154(4) 0.0426(3) 0.0652(15) Uani 1 1 d . U . . .
H6DA H -0.286134 0.404822 0.017109 0.078 Uiso 1 1 calc R . . . .
C30 C -0.1735(5) 0.3613(4) 0.0192(3) 0.0680(15) Uani 1 1 d . U . . .
H30 H -0.201420 0.316046 -0.022863 0.082 Uiso 1 1 calc R . . . .
C1 C -0.0059(4) 0.4512(3) 0.3024(3) 0.0440(12) Uani 1 1 d . U . . .
C0AA C 0.7274(4) 0.7434(3) 0.8360(3) 0.0499(13) Uani 1 1 d . U . . .
C1AA C 0.5392(4) 0.5197(3) 0.4984(3) 0.0485(12) Uani 1 1 d . U . . .
C4 C 0.2635(6) 0.3414(4) 0.5392(4) 0.0715(19) Uani 1 1 d . U . . .
H4A H 0.311020 0.324050 0.566315 0.086 Uiso 1 1 calc R . . . .
H4B H 0.235270 0.301171 0.490311 0.086 Uiso 1 1 calc R . . . .
C2AA C -0.4184(5) 0.3309(4) 0.1449(4) 0.0675(17) Uani 1 1 d . U . . .
C6 C 0.6484(4) 0.6935(3) 0.7841(3) 0.0504(13) Uani 1 1 d . U . . .
H6 H 0.627441 0.648912 0.787454 0.060 Uiso 1 1 calc R . . . .
C7 C 0.7156(4) 0.8177(4) 0.7686(3) 0.0531(14) Uani 1 1 d . U . . .
H7 H 0.739564 0.858621 0.761354 0.064 Uiso 1 1 calc R . . . .
C4AA C -0.2311(5) 0.5412(5) 0.1239(4) 0.0715(19) Uani 1 1 d . U . . .
C3AA C -0.3391(4) 0.4512(4) 0.1297(4) 0.0644(16) Uani 1 1 d . U . . .
C10 C -0.2884(5) 0.4290(4) 0.1786(3) 0.0574(15) Uani 1 1 d . U . . .
H10 H -0.227852 0.456235 0.208212 0.069 Uiso 1 1 calc R . . . .
C8BA C -0.3272(5) 0.3658(4) 0.1842(3) 0.0600(15) Uani 1 1 d . U . . .
C13 C 0.0140(5) 0.1434(4) 0.1720(3) 0.0600(16) Uani 1 1 d . U . . .
C14 C 0.8216(4) 0.6785(3) 0.6910(3) 0.0458(12) Uani 1 1 d . U . . .
C18 C 0.9144(4) 0.8784(3) 0.8441(3) 0.0560(15) Uani 1 1 d . U . . .
H18 H 0.886822 0.886423 0.803273 0.067 Uiso 1 1 calc R . . . .
C23 C 0.5608(8) 0.3264(5) 0.4632(5) 0.101(3) Uani 1 1 d . U . . .
H23A H 0.516817 0.276926 0.437665 0.121 Uiso 1 1 calc R . . . .
H23B H 0.591410 0.333984 0.512664 0.121 Uiso 1 1 calc R . . . .
C28 C -0.3787(5) 0.2051(4) -0.0089(3) 0.0683(18) Uani 1 1 d . U . . .
H28A H -0.428219 0.219984 -0.036944 0.082 Uiso 1 1 calc R . . . .
H28B H -0.341325 0.250794 0.034474 0.082 Uiso 1 1 calc R . . . .
C5AA C -0.3593(5) 0.1350(4) 0.0727(4) 0.0710(18) Uani 1 1 d . U . . .
H5AA H -0.394586 0.128349 0.100975 0.085 Uiso 1 1 calc R . . . .
H5AB H -0.310757 0.181543 0.103723 0.085 Uiso 1 1 calc R . . . .
C0BA C -0.2966(5) 0.0447(4) -0.2754(3) 0.0657(17) Uani 1 1 d . U . . .
H0BA H -0.317080 0.031760 -0.324631 0.079 Uiso 1 1 calc R . . . .
C6BA C 1.1845(5) 0.7870(4) 1.1183(3) 0.0644(16) Uani 1 1 d . U . . .
N1BA N -0.1423(6) -0.0047(3) -0.3272(3) 0.0822(18) Uani 1 1 d . U . . .
C9AA C -0.1857(5) 0.0484(3) -0.1702(3) 0.0548(14) Uani 1 1 d . U . . .
H9AA H -0.131666 0.037142 -0.147792 0.066 Uiso 1 1 calc R . . . .
C7AA C 0.5795(6) 0.9243(4) 0.8381(4) 0.079(2) Uani 1 1 d . U . . .
H7AA H 0.644893 0.928551 0.847613 0.094 Uiso 1 1 calc R . . . .
H7AB H 0.572982 0.970641 0.873174 0.094 Uiso 1 1 calc R . . . .
C3BA C 0.8053(5) 0.4841(4) 0.8271(3) 0.0610(16) Uani 1 1 d . U . . .
C5BA C 1.0559(7) 0.4951(5) 0.8783(5) 0.086(2) Uani 1 1 d . U . . .
H5BA H 1.006067 0.516741 0.860101 0.104 Uiso 1 1 calc R . . . .
H5BB H 1.080303 0.473602 0.840678 0.104 Uiso 1 1 calc R . . . .
C4BA C 1.0166(4) 0.6802(3) 1.0493(3) 0.0493(13) Uani 1 1 d . U . . .
C11 C -0.1972(6) 0.0055(5) 0.1099(4) 0.081(2) Uani 1 1 d . U . . .
H11A H -0.243894 -0.038245 0.099572 0.097 Uiso 1 1 calc R . . . .
H11B H -0.148320 0.016300 0.155204 0.097 Uiso 1 1 calc R . . . .
N12 N -0.4656(5) 0.2756(4) 0.1570(4) 0.0836(18) Uani 1 1 d . U . . .
H12 H -0.430395 0.268870 0.192644 0.100 Uiso 1 1 d R . . . .
C6AA C 0.5327(5) 0.9188(4) 0.7641(4) 0.0737(19) Uani 1 1 d . U . . .
H6AA H 0.528731 0.969853 0.768364 0.088 Uiso 1 1 calc R . . . .
H6AB H 0.470053 0.888050 0.744793 0.088 Uiso 1 1 calc R . . . .
C8AA C 0.5852(6) 0.7756(5) 0.9179(4) 0.090(2) Uani 1 1 d . U . . .
H8AA H 0.535213 0.779461 0.935793 0.108 Uiso 1 1 calc R . . . .
H8AB H 0.561459 0.733605 0.869861 0.108 Uiso 1 1 calc R . . . .
C7BA C 0.2474(6) 0.5924(5) 0.1480(5) 0.084(2) Uani 1 1 d . U . . .
H7BA H 0.254730 0.609221 0.112442 0.101 Uiso 1 1 calc R . . . .
H7BB H 0.181726 0.578541 0.137412 0.101 Uiso 1 1 calc R . . . .
C19 C 0.2324(7) 0.3721(7) 0.0706(4) 0.099(3) Uani 1 1 d . U . . .
H19A H 0.284025 0.366320 0.054747 0.119 Uiso 1 1 calc R . . . .
H19B H 0.253262 0.376228 0.119452 0.119 Uiso 1 1 calc R . . . .
C25 C -0.4223(7) 0.5734(6) 0.1909(6) 0.096(2) Uani 1 1 d . U . . .
H25A H -0.466248 0.525453 0.155596 0.115 Uiso 1 1 calc R . . . .
H25B H -0.455590 0.613618 0.196426 0.115 Uiso 1 1 calc R . . . .
C26 C 0.2881(5) 0.6572(5) 0.2174(5) 0.082(2) Uani 1 1 d . U . . .
H26A H 0.287778 0.703166 0.209469 0.098 Uiso 1 1 calc R . . . .
H26B H 0.352190 0.656604 0.238109 0.098 Uiso 1 1 calc R . . . .
C27 C 1.1325(6) 0.5601(5) 0.9442(4) 0.0744(18) Uani 1 1 d . U . . .
H27A H 1.106812 0.587153 0.979533 0.089 Uiso 1 1 calc R . . . .
H27B H 1.179521 0.538647 0.966432 0.089 Uiso 1 1 calc R . . . .
C0FA C -0.1063(8) 0.0743(5) -0.3045(4) 0.091(2) Uani 1 1 d . U . . .
C29 C 0.1136(6) 0.2840(4) 0.0622(4) 0.0733(19) Uani 1 1 d . U . . .
H29A H 0.157879 0.281373 0.103479 0.088 Uiso 1 1 calc R . . . .
H29B H 0.075810 0.232392 0.030677 0.088 Uiso 1 1 calc R . . . .
C2BA C -0.5526(7) 0.2816(6) 0.1635(6) 0.096(2) Uani 1 1 d . U . . .
H2BA H -0.587963 0.231113 0.150951 0.115 Uiso 1 1 calc R . . . .
H2BB H -0.586665 0.300115 0.129727 0.115 Uiso 1 1 calc R . . . .
C4CA C -0.0269(7) 0.1111(5) -0.2463(5) 0.091(2) Uani 1 1 d . U . . .
H4CA H -0.004661 0.089257 -0.214654 0.110 Uiso 1 1 calc R . . . .
C3CA C 0.9251(7) 0.8147(5) 1.2952(4) 0.0789(19) Uani 1 1 d . U . . .
C0CA C 0.7718(6) 0.5907(7) 0.4808(4) 0.093(3) Uani 1 1 d . U . . .
H0CA H 0.794527 0.586616 0.442691 0.112 Uiso 1 1 calc R . . . .
H0CB H 0.706627 0.589244 0.462574 0.112 Uiso 1 1 calc R . . . .
C1CA C 0.8190(5) 0.6660(6) 0.5416(4) 0.087(2) Uani 1 1 d . U . . .
H1CA H 0.836871 0.700494 0.522321 0.105 Uiso 1 1 calc R . . . .
H1CB H 0.875375 0.660670 0.572225 0.105 Uiso 1 1 calc R . . . .
C9BA C 0.7809(6) 0.5206(7) 0.4949(4) 0.102(3) Uani 1 1 d . U . . .
H9BA H 0.840319 0.510597 0.494605 0.123 Uiso 1 1 calc R . . . .
H9BB H 0.781509 0.532546 0.543021 0.123 Uiso 1 1 calc R . . . .
C2CA C 0.8453(7) 0.7887(6) 1.2329(5) 0.086(2) Uani 1 1 d . U . . .
H2CA H 0.825002 0.737045 1.200592 0.104 Uiso 1 1 calc R . . . .
C20 C 0.7077(8) 0.3813(8) 0.4623(6) 0.140(5) Uani 1 1 d . U . . .
H20A H 0.758453 0.359624 0.453604 0.168 Uiso 1 1 calc R . . . .
H20B H 0.721023 0.400998 0.513749 0.168 Uiso 1 1 calc R . . . .
C6CA C -0.0902(9) 0.1781(6) -0.3357(6) 0.104(3) Uani 1 1 d . U . . .
H6CA H -0.113318 0.199688 -0.367366 0.125 Uiso 1 1 calc R . . . .
C5CA C -0.1393(9) 0.1145(6) -0.3450(5) 0.105(3) Uani 1 1 d . U . . .
C7CA C 0.0212(8) 0.1824(5) -0.2344(6) 0.098(2) Uani 1 1 d . U . . .
C1DA C 0.2809(6) 0.5229(5) 0.1368(4) 0.0796(19) Uani 1 1 d . U . . .
H1DA H 0.297320 0.516687 0.181281 0.096 Uiso 1 1 calc R . . . .
H1DB H 0.336731 0.529561 0.126820 0.096 Uiso 1 1 calc R . . . .
C9CA C -0.0200(10) -0.0386(7) -0.3729(6) 0.120(3) Uani 1 1 d . U . . .
H9CA H -0.003924 -0.085921 -0.397041 0.144 Uiso 1 1 calc R . . . .
H9CB H 0.013937 -0.020899 -0.321554 0.144 Uiso 1 1 calc R . . . .
N0DA N 0.0425(9) 0.2754(5) -0.2790(5) 0.128(3) Uani 1 1 d . U . . .
H0DA H 0.071644 0.314948 -0.238406 0.154 Uiso 1 1 calc R . . . .
C8CA C -0.0067(8) 0.2143(5) -0.2816(5) 0.098(2) Uani 1 1 d . U . . .
C4DA C -0.2389(6) 0.0722(5) 0.1204(4) 0.0757(19) Uani 1 1 d . U . . .
H4DA H -0.190086 0.117658 0.138584 0.091 Uiso 1 1 calc R . . . .
H4DB H -0.264410 0.078625 0.157520 0.091 Uiso 1 1 calc R . . . .
C3DA C 0.1078(6) 0.3708(5) 0.5355(4) 0.084(2) Uani 1 1 d . U . . .
H3DA H 0.057880 0.348794 0.545208 0.101 Uiso 1 1 calc R . . . .
H3DB H 0.092866 0.345709 0.483745 0.101 Uiso 1 1 calc R . . . .
C9DA C 0.6550(6) 0.7576(5) 0.9622(4) 0.081(2) Uani 1 1 d . U . . .
H9DA H 0.628007 0.733453 0.986232 0.098 Uiso 1 1 calc R . . . .
H9DB H 0.698210 0.805197 0.999334 0.098 Uiso 1 1 calc R . . . .
C5DA C -0.5429(7) 0.3333(6) 0.2364(6) 0.102(3) Uani 1 1 d . U . . .
H5DA H -0.515812 0.310252 0.268234 0.123 Uiso 1 1 calc R . . . .
H5DB H -0.604423 0.335298 0.236592 0.123 Uiso 1 1 calc R . . . .
C7DA C -0.3858(8) 0.5685(6) 0.2626(5) 0.102(3) Uani 1 1 d . U . . .
H7DA H -0.347149 0.617900 0.300001 0.123 Uiso 1 1 calc R . . . .
H7DB H -0.348483 0.531140 0.259290 0.123 Uiso 1 1 calc R . . . .
C2DA C 0.9230(10) 0.7343(7) 1.3632(6) 0.118(3) Uani 1 1 d D U . . .
H2DA H 0.883387 0.683295 1.331993 0.142 Uiso 1 1 calc R . . . .
H2DB H 0.973876 0.729716 1.399465 0.142 Uiso 1 1 calc R . . . .
C8DA C 0.8118(8) 0.9116(6) 1.2646(6) 0.100(2) Uani 1 1 d . U . . .
C0EA C -0.4209(5) 0.1479(5) 0.0132(4) 0.081(2) Uani 1 1 d . U . . .
H0EA H -0.471529 0.165111 0.026522 0.097 Uiso 1 1 calc R . . . .
H0EB H -0.447097 0.098862 -0.028935 0.097 Uiso 1 1 calc R . . . .
C1EA C 0.6322(9) 0.3244(7) 0.4289(7) 0.137(4) Uani 1 1 d . U . . .
H1EA H 0.651729 0.276996 0.422315 0.164 Uiso 1 1 calc R . . . .
H1EB H 0.601759 0.321577 0.381142 0.164 Uiso 1 1 calc R . . . .
C3EA C 0.1152(12) 0.0369(8) -0.3753(9) 0.145(4) Uani 1 1 d . U . . .
H3EA H 0.135563 -0.009588 -0.394484 0.174 Uiso 1 1 calc R . . . .
H3EB H 0.145793 0.060565 -0.323133 0.174 Uiso 1 1 calc R . . . .
C7EA C 0.6710(10) 0.9097(7) 1.3432(7) 0.132(4) Uani 1 1 d D U . . .
H7EA H 0.610919 0.920178 1.326797 0.158 Uiso 1 1 calc R . . . .
H7EB H 0.679114 0.873870 1.300832 0.158 Uiso 1 1 calc R . . . .
C9EA C 0.7463(10) 1.0134(7) 1.3233(7) 0.123(3) Uani 1 1 d D U . . .
H9EA H 0.799348 1.056846 1.347506 0.148 Uiso 1 1 calc R . . . .
H9EB H 0.691585 1.032072 1.309709 0.148 Uiso 1 1 calc R . . . .
C5EA C 0.7837(11) 0.7988(9) 1.3724(7) 0.142(4) Uani 1 1 d D U . . .
H5EA H 0.785847 0.814735 1.335085 0.170 Uiso 1 1 calc R . . . .
H5EB H 0.736767 0.751106 1.348641 0.170 Uiso 1 1 calc R . . . .
C8EA C 0.7407(10) 0.9814(7) 1.3729(8) 0.137(4) Uani 1 1 d D U . . .
H8EA H 0.728741 1.019431 1.411948 0.165 Uiso 1 1 calc R . . . .
H8EB H 0.800605 0.972740 1.393702 0.165 Uiso 1 1 calc R . . . .
C6EA C 0.7513(11) 0.8537(9) 1.4181(7) 0.142(4) Uani 1 1 d D U . . .
H6EA H 0.745042 0.836554 1.453793 0.170 Uiso 1 1 calc R . . . .
H6EB H 0.799068 0.901079 1.443875 0.170 Uiso 1 1 calc R . . . .
C4EA C 0.8715(11) 0.7807(9) 1.3990(7) 0.140(4) Uani 1 1 d D U . . .
H4EA H 0.914585 0.830395 1.429042 0.167 Uiso 1 1 calc R . . . .
H4EB H 0.864057 0.759957 1.432111 0.167 Uiso 1 1 calc R . . . .
C43 C 1.3380(10) 0.7073(10) 0.7480(8) 0.154(4) Uani 1 1 d D U . . .
H43A H 1.389480 0.699682 0.732132 0.185 Uiso 1 1 calc R . . . .
H43B H 1.349870 0.761746 0.778072 0.185 Uiso 1 1 calc R . . . .
C47 C 1.2384(9) 0.9219(7) 0.7712(6) 0.133(4) Uani 1 1 d D U . . .
H47A H 1.268198 0.956749 0.757172 0.159 Uiso 1 1 calc R . . . .
H47B H 1.286445 0.911340 0.804720 0.159 Uiso 1 1 calc R . . . .
O0AA O 1.0183(4) 0.8922(3) 1.1294(3) 0.0781(14) Uani 1 1 d . U . . .
H0AA H 1.003456 0.845342 1.105883 0.117 Uiso 1 1 calc GR . . . .
C0DA C 0.9940(7) 0.9109(6) 1.1882(5) 0.092(3) Uani 1 1 d . U . . .
H0DB H 0.932340 0.882185 1.173946 0.138 Uiso 1 1 calc GR . . . .
H0DC H 0.996495 0.964756 1.208670 0.138 Uiso 1 1 calc GR . . . .
H0DD H 1.035902 0.898791 1.223391 0.138 Uiso 1 1 calc GR . . . .
O4 O 0.5777(5) 0.7321(4) 0.4793(6) 0.159(4) Uani 1 1 d . U . . .
H4 H 0.528145 0.719476 0.444196 0.239 Uiso 1 1 d R . . . .
C1FA C 0.5953(9) 0.8104(7) 0.5224(7) 0.118(4) Uani 1 1 d . U . . .
H1FA H 0.603278 0.838530 0.495291 0.177 Uiso 1 1 calc GR . . . .
H1FB H 0.650508 0.825616 0.564211 0.177 Uiso 1 1 calc GR . . . .
H1FC H 0.544320 0.821078 0.537244 0.177 Uiso 1 1 calc GR . . . .
O2AA O -0.1999(5) 0.2681(4) -0.1384(4) 0.109(2) Uani 1 1 d . U . . .
H2AA H -0.145733 0.286911 -0.102598 0.164 Uiso 1 1 d R . . . .
C2FA C -0.1728(7) 0.2443(4) -0.1941(6) 0.106(3) Uani 1 1 d . U . . .
H2FA H -0.225233 0.213537 -0.237524 0.160 Uiso 1 1 calc GR . . . .
H2FB H -0.128797 0.214188 -0.186774 0.160 Uiso 1 1 calc GR . . . .
H2FC H -0.144734 0.287831 -0.198194 0.160 Uiso 1 1 calc GR . . . .
C3FA C 0.0658(12) 0.1988(7) -0.3931(8) 0.144(4) Uani 1 1 d D U . . .
H3FA H 0.010627 0.158021 -0.413203 0.173 Uiso 1 1 calc R . . . .
H3FB H 0.075045 0.205712 -0.433168 0.173 Uiso 1 1 calc R . . . .
C4FA C 0.1457(12) 0.1722(8) -0.3586(8) 0.150(4) Uani 1 1 d D U . . .
H4FA H 0.202848 0.205052 -0.350148 0.180 Uiso 1 1 calc R . . . .
H4FB H 0.145722 0.176296 -0.312294 0.180 Uiso 1 1 calc R . . . .
C36 C 0.0468(12) 0.2750(7) -0.3440(7) 0.136(4) Uani 1 1 d . U . . .
H36A H 0.095291 0.318154 -0.332254 0.163 Uiso 1 1 calc R . . . .
H36B H -0.011150 0.281818 -0.371056 0.163 Uiso 1 1 calc R . . . .
C40 C 0.1413(13) 0.0911(8) -0.4051(8) 0.147(4) Uani 1 1 d . U . . .
H40A H 0.200882 0.087609 -0.409087 0.177 Uiso 1 1 calc R . . . .
H40B H 0.096234 0.075950 -0.453213 0.177 Uiso 1 1 calc R . . . .
O4AA O 0.2544(5) 0.7211(4) 0.4905(5) 0.120(3) Uani 1 1 d . U . . .
H4AA H 0.308524 0.724086 0.493759 0.179 Uiso 1 1 calc GR . . . .
C5FA C 0.2140(7) 0.7551(5) 0.4492(5) 0.096(3) Uani 1 1 d . U . . .
H5FA H 0.210387 0.726793 0.400625 0.143 Uiso 1 1 calc GR . . . .
H5FB H 0.249786 0.806614 0.468087 0.143 Uiso 1 1 calc GR . . . .
H5FC H 0.152934 0.756293 0.449334 0.143 Uiso 1 1 calc GR . . . .
C7FA C 1.2531(8) 0.6866(8) 0.6822(6) 0.156(5) Uani 1 1 d D U . . .
H7FA H 1.241346 0.632123 0.652491 0.187 Uiso 1 1 calc R . . . .
H7FB H 1.201883 0.694234 0.698336 0.187 Uiso 1 1 calc R . . . .
C6FA C 1.1884(10) 0.8505(8) 0.7073(7) 0.148(4) Uani 1 1 d D U . . .
H6FA H 1.160626 0.819402 0.725610 0.178 Uiso 1 1 calc R . . . .
H6FB H 1.137534 0.864641 0.679588 0.178 Uiso 1 1 calc R . . . .
C37 C 1.2142(13) 0.7959(8) 0.6527(8) 0.186(6) Uani 1 1 d D U . . .
H37A H 1.258877 0.829266 0.647276 0.223 Uiso 1 1 calc R . . . .
H37B H 1.159254 0.780155 0.609739 0.223 Uiso 1 1 calc R . . . .
C99 C 1.2497(13) 0.7241(9) 0.6369(9) 0.192(6) Uani 1 1 d D U . . .
H99A H 1.211636 0.687450 0.587911 0.230 Uiso 1 1 calc R . . . .
H99B H 1.311654 0.736905 0.637793 0.230 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C1BA N00B C018 119.6(4) . . ?
C1 N00B C018 117.0(4) . . ?
C1 N00B C1BA 121.8(4) . . ?
N00Q C00C C013 117.8(5) . . ?
O3AA C00C N00Q 120.7(6) . . ?
O3AA C00C C013 121.3(5) . . ?
C01Y N00H C03H 119.5(5) . . ?
C6BA N00H C01Y 120.1(6) . . ?
C6BA N00H C03H 118.2(6) . . ?
C014 N00K C017 118.0(5) . . ?
C014 N00K C0AA 121.3(5) . . ?
C0AA N00K C017 119.3(5) . . ?
C032 N00L C03D 118.9(5) . . ?
C13 N00L C032 122.6(5) . . ?
C13 N00L C03D 117.0(5) . . ?
C016 N00O C04Y 119.7(4) . . ?
C14 N00O C016 122.2(5) . . ?
C14 N00O C04Y 117.2(5) . . ?
C00C N00Q C01D 122.2(5) . . ?
C00C N00Q C056 118.6(5) . . ?
C01D N00Q C056 117.4(5) . . ?
C03E N00R C5 124.3(5) . . ?
C03E N00R C4 114.3(5) . . ?
C5 N00R C4 119.4(5) . . ?
C01N N00S C28 120.9(5) . . ?
C02U N00S C01N 119.2(6) . . ?
C02U N00S C28 118.8(6) . . ?
C02R C00U C01X 118.2(5) . . ?
C00Z C00W C013 117.9(5) . . ?
C00Z C00W C02J 125.1(5) . . ?
C013 C00W C02J 116.9(5) . . ?
C019 C00X C01R 121.3(6) . . ?
C019 C00X C17 117.8(5) . . ?
C01R C00X C17 120.7(5) . . ?
C035 N00Y C04L 120.5(5) . . ?
C3BA N00Y C035 123.2(5) . . ?
C3BA N00Y C04L 114.5(5) . . ?
C01F C00Z C00W 121.3(5) . . ?
C013 C012 C3 121.7(5) . . ?
C00W C013 C00C 121.8(5) . . ?
C012 C013 C00C 118.3(5) . . ?
C012 C013 C00W 119.9(5) . . ?
O009 C014 N00K 120.5(6) . . ?
O009 C014 C01O 120.8(5) . . ?
N00K C014 C01O 118.7(5) . . ?
C01B C016 N00O 120.4(5) . . ?
C01B C016 C024 119.4(5) . . ?
C024 C016 N00O 120.2(5) . . ?
N00K C017 C9DA 113.3(6) . . ?
N00B C018 C03T 112.5(5) . . ?
C00X C019 C9 120.6(5) . . ?
C016 C01B C1AA 119.9(5) . . ?
C02J C01D N00Q 119.3(5) . . ?
C7 C01D N00Q 120.7(5) . . ?
C7 C01D C02J 120.0(5) . . ?
O02S C01E C02Q 120.4(6) . . ?
O02S C01E N1BA 120.5(7) . . ?
N1BA C01E C02Q 119.0(6) . . ?
C00Z C01F C03E 117.5(5) . . ?
C00Z C01F C3 122.1(5) . . ?
C3 C01F C03E 120.2(5) . . ?
C03F C01G C4BA 118.0(5) . . ?
C03I C01G C03F 118.2(5) . . ?
C03I C01G C4BA 123.6(5) . . ?
C02K C01H C01N 120.7(5) . . ?
C01R C01J C01K 120.5(5) . . ?
C01J C01K C24 117.6(5) . . ?
C9 C01K C01J 120.9(6) . . ?
C9 C01K C24 121.5(5) . . ?
C03I C01L C01M 118.0(6) . . ?
C03X C01L C01M 122.1(5) . . ?
C03X C01L C03I 119.4(7) . . ?
O00J C01M C01L 119.0(6) . . ?
O00J C01M N06H 123.7(7) . . ?
N06H C01M C01L 117.0(6) . . ?
N00S C01N C01H 119.3(5) . . ?
N00S C01N C031 122.8(5) . . ?
C01H C01N C031 117.6(5) . . ?
C02O C01O C014 118.9(5) . . ?
C03C C01O C014 121.4(5) . . ?
C03C C01O C02O 119.7(6) . . ?
C02R C01Q C3BA 121.5(5) . . ?
C02V C01Q C02R 121.0(5) . . ?
C02V C01Q C3BA 117.0(5) . . ?
C00X C01R C02N 118.8(5) . . ?
C01J C01R C00X 117.9(5) . . ?
C01J C01R C02N 123.2(5) . . ?
C020 C01S C03B 123.9(5) . . ?
C020 C01S C1BA 118.4(4) . . ?
C1BA C01S C03B 117.4(5) . . ?
C01X C01U C024 118.5(5) . . ?
C01X C01U C02V 120.1(5) . . ?
C02V C01U C024 121.1(5) . . ?
C02F C01V C4AA 116.3(6) . . ?
C6DA C01V C02F 121.5(7) . . ?
C6DA C01V C4AA 122.2(6) . . ?
C5 C01W C3 118.5(5) . . ?
C5 C01W C8 118.2(5) . . ?
C8 C01W C3 122.9(5) . . ?
C00U C01X C14 116.7(5) . . ?
C01U C01X C00U 121.3(5) . . ?
C01U C01X C14 122.0(5) . . ?
N00H C01Y C02X 120.2(5) . . ?
C4BA C01Y N00H 121.6(5) . . ?
C4BA C01Y C02X 118.3(5) . . ?
C028 C01Z N02Y 120.5(5) . . ?
C028 C01Z C16 119.1(5) . . ?
C16 C01Z N02Y 120.4(6) . . ?
C01S C020 C5 119.9(5) . . ?
C026 C021 C02K 118.1(5) . . ?
C033 C021 C026 117.7(5) . . ?
C033 C021 C02K 123.8(5) . . ?
C016 C024 C01U 118.0(5) . . ?
C02I C024 C016 118.5(5) . . ?
C02I C024 C01U 123.3(6) . . ?
C02I C025 N038 122.8(6) . . ?
C02I C025 C1AA 118.5(5) . . ?
C1AA C025 N038 118.6(5) . . ?
C021 C026 C13 120.1(5) . . ?
C02H C026 C021 122.2(5) . . ?
C02H C026 C13 117.6(5) . . ?
C02O C027 C0AA 119.2(5) . . ?
C7 C027 C02O 122.5(6) . . ?
C7 C027 C0AA 118.1(5) . . ?
C01Z C028 C02L 119.3(5) . . ?
C02C C028 C01Z 118.8(5) . . ?
C02C C028 C02L 121.8(6) . . ?
C031 C029 C032 118.5(5) . . ?
C028 C02C C02T 120.4(6) . . ?
C049 C02E Br02 121.2(6) . . ?
C2EA C02E Br02 121.1(5) . . ?
C2EA C02E C049 117.5(7) . . ?
C02L C02F C01V 120.0(6) . . ?
C026 C02H C03B 120.9(5) . . ?
C024 C02I C025 122.4(6) . . ?
C01D C02J C00W 119.9(5) . . ?
C01D C02J C6 116.6(5) . . ?
C6 C02J C00W 123.3(6) . . ?
C01H C02K C021 122.1(5) . . ?
C032 C02K C01H 118.7(5) . . ?
C032 C02K C021 119.1(5) . . ?
C02F C02L C028 122.7(6) . . ?
C02F C02L C03Q 119.1(5) . . ?
C03Q C02L C028 117.9(6) . . ?
C02T C02N C01R 117.3(5) . . ?
C16 C02N C01R 124.0(5) . . ?
C16 C02N C02T 118.6(5) . . ?
C027 C02O C01O 118.2(5) . . ?
C18 C02O C01O 117.3(5) . . ?
C18 C02O C027 124.1(5) . . ?
C04D N02P C04O 121.7(6) . . ?
C04D N02P C065 117.5(7) . . ?
C04O N02P C065 118.2(6) . . ?
C0BA C02Q C01E 116.6(5) . . ?
C9AA C02Q C01E 123.5(6) . . ?
C9AA C02Q C0BA 119.6(6) . . ?
C00U C02R C01Q 120.9(5) . . ?
C00U C02R C039 121.9(5) . . ?
C01Q C02R C039 116.9(5) . . ?
C02N C02T C02C 118.6(5) . . ?
N047 C02T C02C 120.2(6) . . ?
N047 C02T C02N 121.2(5) . . ?
N00S C02U C052 116.1(6) . . ?
O00V C02U N00S 120.2(7) . . ?
O00V C02U C052 123.7(6) . . ?
C01Q C02V C01U 118.5(6) . . ?
C4AA N02W C05K 117.3(7) . . ?
C4AA N02W C3AA 122.4(7) . . ?
C3AA N02W C05K 119.7(6) . . ?
C039 C02X C01Y 120.3(6) . . ?
C01Z N02Y C29 118.5(5) . . ?
C04V N02Y C01Z 120.6(5) . . ?
C04V N02Y C29 117.0(5) . . ?
C01N C031 C036 115.0(5) . . ?
C029 C031 C01N 118.9(5) . . ?
C029 C031 C036 126.0(6) . . ?
N00L C032 C029 117.7(5) . . ?
C02K C032 N00L 121.1(5) . . ?
C02K C032 C029 121.1(5) . . ?
C021 C033 C034 121.2(5) . . ?
C033 C034 C1 118.2(5) . . ?
C03B C034 C033 119.5(5) . . ?
C03B C034 C1 122.2(4) . . ?
N00Y C035 C048 119.3(6) . . ?
C039 C035 N00Y 120.6(5) . . ?
C039 C035 C048 120.0(6) . . ?
C052 C036 C031 118.4(6) . . ?
C052 C036 C9AA 121.1(5) . . ?
C9AA C036 C031 120.4(6) . . ?
C025 N038 C23 116.2(6) . . ?
C24 N038 C025 123.6(6) . . ?
C24 N038 C23 117.6(6) . . ?
C02X C039 C02R 123.5(5) . . ?
C02X C039 C035 118.5(5) . . ?
C035 C039 C02R 118.0(5) . . ?
C02H C03B C01S 122.5(5) . . ?
C02H C03B C034 118.3(5) . . ?
C034 C03B C01S 118.8(5) . . ?
C03R C03C C01O 121.6(6) . . ?
N00L C03D C03W 113.9(6) . . ?
O00G C03E N00R 122.9(6) . . ?
O00G C03E C01F 122.2(5) . . ?
N00R C03E C01F 114.9(5) . . ?
C01G C03F C6BA 120.0(5) . . ?
C03N C03F C01G 118.9(6) . . ?
C03N C03F C6BA 120.9(6) . . ?
N00H C03H C04K 115.1(6) . . ?
C01L C03I C01G 120.4(6) . . ?
C27 C03J C04K 116.9(6) . . ?
C03R C03K C04D 124.5(6) . . ?
C18 C03K C03R 118.3(6) . . ?
C18 C03K C04D 117.2(6) . . ?
C03X C03N C03F 121.4(6) . . ?
C02L C03Q C04V 120.6(5) . . ?
C30 C03Q C02L 121.4(7) . . ?
C30 C03Q C04V 117.9(6) . . ?
C03C C03R C03K 119.9(5) . . ?
C04P C03S Br04 119.4(5) . . ?
C04P C03S C3AA 119.0(6) . . ?
C3AA C03S Br04 121.6(6) . . ?
C018 C03T C03Y 116.4(6) . . ?
C7AA C03V C04F 112.2(7) . . ?
C03D C03W C11 116.4(6) . . ?
C03N C03X C01L 121.7(5) . . ?
C04G C03Y C03T 114.1(6) . . ?
C054 C044 C064 107.4(8) . . ?
C02T N047 C22 120.3(5) . . ?
C17 N047 C02T 123.5(5) . . ?
C17 N047 C22 113.6(5) . . ?
C4BA C048 C035 119.2(6) . . ?
C02E C049 N053 118.8(7) . . ?
C04J C049 C02E 119.7(7) . . ?
C04J C049 N053 121.3(7) . . ?
O01P C04D N02P 119.9(7) . . ?
O01P C04D C03K 120.3(6) . . ?
N02P C04D C03K 119.7(6) . . ?
C8AA C04F C03V 115.0(7) . . ?
C03Y C04G C05J 110.4(6) . . ?
C049 C04J C055 120.5(7) . . ?
C03J C04K C03H 119.4(6) . . ?
N00Y C04L C04S 108.1(6) . . ?
N02P C04O C055 119.0(7) . . ?
C2EA C04O N02P 124.2(6) . . ?
C2EA C04O C055 116.1(7) . . ?
C03S C04P C2AA 122.2(6) . . ?
C4DA C04R C5AA 112.2(6) . . ?
C05E C04S C04L 119.8(7) . . ?
C2CA C04T Br07 114.2(8) . . ?
C8DA C04T Br07 117.3(8) . . ?
C8DA C04T C2CA 127.4(10) . . ?
C0BA C04U C052 119.5(6) . . ?
O00F C04V N02Y 119.0(7) . . ?
O00F C04V C03Q 123.7(6) . . ?
N02Y C04V C03Q 117.3(5) . . ?
N00O C04Y C1CA 111.6(6) . . ?
C036 C052 C02U 124.5(6) . . ?
C036 C052 C04U 119.9(7) . . ?
C04U C052 C02U 115.6(6) . . ?
C049 N053 C06I 118.6(8) . . ?
C044 C054 C5DA 114.8(8) . . ?
C04J C055 Br03 117.4(5) . . ?
C04J C055 C04O 121.6(7) . . ?
C04O C055 Br03 121.0(6) . . ?
N00Q C056 C6AA 111.8(6) . . ?
C8DA N058 C9EA 116.0(10) . . ?
C6EA C05B C7EA 114.6(12) . . ?
C04S C05E C5BA 120.9(8) . . ?
C3DA C05J C04G 112.0(7) . . ?
C25 C05K N02W 116.4(7) . . ?
C19 C05N C1DA 117.6(7) . . ?
C05P C05O Br05 118.6(8) . . ?
C05P C05O C3CA 124.4(11) . . ?
C3CA C05O Br05 116.9(8) . . ?
C05O C05P C8DA 119.8(10) . . ?
C29 C05U C19 113.1(7) . . ?
C3EA C05W C9CA 117.4(15) . . ?
C4 C060 C3DA 119.3(7) . . ?
C044 C064 C7DA 117.7(7) . . ?
N02P C065 C47 120.4(9) . . ?
C9CA C06D N1BA 113.2(8) . . ?
C9BA C06E C20 117.5(9) . . ?
C01M N06H C3CA 121.5(6) . . ?
C01M N06H C2DA 115.1(7) . . ?
C3CA N06H C2DA 120.2(7) . . ?
N053 C06I C43 114.3(10) . . ?
C019 C9 C01K 118.7(5) . . ?
C019 C9 C1AA 122.7(5) . . ?
C01K C9 C1AA 118.6(5) . . ?
C02N C16 C01Z 119.3(5) . . ?
O00N C17 C00X 122.2(5) . . ?
O00N C17 N047 122.6(6) . . ?
N047 C17 C00X 115.3(5) . . ?
C26 C22 N047 114.1(6) . . ?
O00M C24 C01K 122.4(6) . . ?
O00M C24 N038 122.0(6) . . ?
N038 C24 C01K 115.6(5) . . ?
N00B C1BA C01S 120.7(5) . . ?
C8 C1BA N00B 121.0(5) . . ?
C8 C1BA C01S 118.3(5) . . ?
C012 C3 C01W 122.5(5) . . ?
C01F C3 C012 117.0(5) . . ?
C01F C3 C01W 120.3(5) . . ?
C01W C5 N00R 119.8(4) . . ?
C01W C5 C020 120.0(5) . . ?
C020 C5 N00R 120.1(5) . . ?
C1BA C8 C01W 121.4(5) . . ?
C04O C2EA C02E 124.0(6) . . ?
C01V C6DA C30 121.0(6) . . ?
C03Q C30 C6DA 117.0(6) . . ?
O00A C1 N00B 120.4(5) . . ?
O00A C1 C034 122.5(5) . . ?
N00B C1 C034 117.1(5) . . ?
N00K C0AA C027 120.2(5) . . ?
C6 C0AA N00K 122.6(6) . . ?
C6 C0AA C027 117.2(5) . . ?
C01B C1AA C9 122.0(5) . . ?
C025 C1AA C01B 117.6(5) . . ?
C025 C1AA C9 120.3(5) . . ?
N00R C4 C060 114.5(7) . . ?
C04P C2AA C8BA 118.5(7) . . ?
C04P C2AA N12 119.3(7) . . ?
C8BA C2AA N12 122.2(8) . . ?
C0AA C6 C02J 122.5(6) . . ?
C01D C7 C027 120.3(6) . . ?
O015 C4AA C01V 118.5(7) . . ?
O015 C4AA N02W 121.8(8) . . ?
N02W C4AA C01V 119.6(7) . . ?
C03S C3AA N02W 120.7(6) . . ?
C10 C3AA N02W 118.9(6) . . ?
C10 C3AA C03S 120.0(7) . . ?
C3AA C10 C8BA 119.4(6) . . ?
C2AA C8BA Br1 121.5(6) . . ?
C2AA C8BA C10 119.3(6) . . ?
C10 C8BA Br1 118.8(5) . . ?
O00E C13 N00L 124.4(6) . . ?
O00E C13 C026 120.3(5) . . ?
N00L C13 C026 115.0(5) . . ?
O00D C14 N00O 120.3(5) . . ?
O00D C14 C01X 122.8(5) . . ?
N00O C14 C01X 116.9(5) . . ?
C02O C18 C03K 123.1(6) . . ?
N038 C23 C1EA 114.8(9) . . ?
N00S C28 C0EA 114.8(6) . . ?
C0EA C5AA C04R 118.7(6) . . ?
C04U C0BA C02Q 119.6(6) . . ?
N00H C6BA C03F 118.7(6) . . ?
O01I C6BA N00H 119.6(7) . . ?
O01I C6BA C03F 121.6(6) . . ?
C01E N1BA C06D 120.9(6) . . ?
C01E N1BA C0FA 121.4(6) . . ?
C0FA N1BA C06D 116.5(7) . . ?
C02Q C9AA C036 120.2(6) . . ?
C03V C7AA C6AA 112.9(6) . . ?
N00Y C3BA C01Q 115.3(5) . . ?
O023 C3BA N00Y 123.4(6) . . ?
O023 C3BA C01Q 121.3(5) . . ?
C05E C5BA C27 114.6(8) . . ?
C01Y C4BA C01G 118.3(5) . . ?
C01Y C4BA C048 118.7(5) . . ?
C048 C4BA C01G 122.9(5) . . ?
C4DA C11 C03W 117.1(7) . . ?
C2AA N12 C2BA 119.4(8) . . ?
C7AA C6AA C056 116.4(6) . . ?
C9DA C8AA C04F 115.1(7) . . ?
C26 C7BA C1DA 119.2(7) . . ?
C05U C19 C05N 119.2(8) . . ?
C05K C25 C7DA 115.8(9) . . ?
C7BA C26 C22 118.9(7) . . ?
C03J C27 C5BA 110.3(7) . . ?
C4CA C0FA N1BA 118.9(9) . . ?
C4CA C0FA C5CA 116.6(9) . . ?
C5CA C0FA N1BA 123.8(9) . . ?
C05U C29 N02Y 121.2(8) . . ?
N12 C2BA C5DA 112.2(9) . . ?
C0FA C4CA C7CA 119.0(10) . . ?
C05O C3CA N06H 123.6(9) . . ?
C05O C3CA C2CA 115.1(8) . . ?
N06H C3CA C2CA 119.7(8) . . ?
C1CA C0CA C9BA 117.7(7) . . ?
C0CA C1CA C04Y 118.2(7) . . ?
C06E C9BA C0CA 116.7(8) . . ?
C04T C2CA C3CA 118.7(9) . . ?
C1EA C20 C06E 118.8(11) . . ?
C5CA C6CA C8CA 122.7(11) . . ?
C0FA C5CA Br06 115.8(8) . . ?
C6CA C5CA Br06 120.7(9) . . ?
C6CA C5CA C0FA 122.4(12) . . ?
C4CA C7CA Br08 117.4(8) . . ?
C8CA C7CA Br08 120.1(8) . . ?
C8CA C7CA C4CA 122.2(10) . . ?
C7BA C1DA C05N 115.3(7) . . ?
C06D C9CA C05W 123.1(12) . . ?
C8CA N0DA C36 119.0(9) . . ?
C6CA C8CA C7CA 116.0(9) . . ?
N0DA C8CA C6CA 119.1(10) . . ?
N0DA C8CA C7CA 124.8(11) . . ?
C11 C4DA C04R 116.3(6) . . ?
C060 C3DA C05J 117.0(7) . . ?
C8AA C9DA C017 117.0(7) . . ?
C2BA C5DA C054 118.8(8) . . ?
C25 C7DA C064 109.8(9) . . ?
C4EA C2DA N06H 116.6(10) . . ?
C04T C8DA N058 124.9(12) . . ?
C04T C8DA C05P 112.3(9) . . ?
N058 C8DA C05P 122.5(10) . . ?
C5AA C0EA C28 117.3(6) . . ?
C20 C1EA C23 118.9(10) . . ?
C05W C3EA C40 110.4(16) . . ?
C05B C7EA C8EA 119.0(13) . . ?
C8EA C9EA N058 113.3(10) . . ?
C6EA C5EA C4EA 122.3(13) . . ?
C9EA C8EA C7EA 116.6(13) . . ?
C05B C6EA C5EA 119.5(13) . . ?
C2DA C4EA C5EA 132.6(12) . . ?
C06I C43 C7FA 118.9(11) . . ?
C6FA C47 C065 113.6(10) . . ?
C4FA C3FA C36 117.5(13) . . ?
C40 C4FA C3FA 111.3(13) . . ?
N0DA C36 C3FA 113.3(11) . . ?
C4FA C40 C3EA 112.0(12) . . ?
C99 C7FA C43 120.5(13) . . ?
C37 C6FA C47 133.9(12) . . ?
C6FA C37 C99 141.2(14) . . ?
C7FA C99 C37 118.4(11) . . ?
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
Br02 C02E 1.859(8) . ?
Br03 C055 1.889(7) . ?
Br04 C03S 1.860(7) . ?
Br05 C05O 1.915(12) . ?
Br06 C5CA 1.932(12) . ?
Br07 C04T 1.926(11) . ?
Br08 C7CA 1.902(12) . ?
O009 C014 1.215(7) . ?
O00A C1 1.247(7) . ?
N00B C018 1.489(7) . ?
N00B C1BA 1.417(7) . ?
N00B C1 1.377(6) . ?
C00C N00Q 1.341(8) . ?
C00C C013 1.464(9) . ?
C00C O3AA 1.227(8) . ?
O00D C14 1.236(7) . ?
O00E C13 1.212(8) . ?
O00F C04V 1.231(7) . ?
O00G C03E 1.201(7) . ?
N00H C01Y 1.398(8) . ?
N00H C03H 1.435(9) . ?
N00H C6BA 1.376(8) . ?
O00J C01M 1.220(8) . ?
N00K C014 1.396(8) . ?
N00K C017 1.455(9) . ?
N00K C0AA 1.402(7) . ?
N00L C032 1.413(8) . ?
N00L C03D 1.486(8) . ?
N00L C13 1.366(7) . ?
O00M C24 1.193(8) . ?
O00N C17 1.201(8) . ?
N00O C016 1.437(8) . ?
N00O C04Y 1.483(8) . ?
N00O C14 1.352(7) . ?
N00Q C01D 1.432(7) . ?
N00Q C056 1.459(8) . ?
N00R C03E 1.387(7) . ?
N00R C5 1.409(7) . ?
N00R C4 1.466(9) . ?
N00S C01N 1.405(8) . ?
N00S C02U 1.403(8) . ?
N00S C28 1.418(9) . ?
C00U C01X 1.409(7) . ?
C00U C02R 1.369(8) . ?
O00V C02U 1.222(9) . ?
C00W C00Z 1.397(9) . ?
C00W C013 1.424(8) . ?
C00W C02J 1.439(8) . ?
C00X C019 1.374(7) . ?
C00X C01R 1.417(8) . ?
C00X C17 1.501(9) . ?
N00Y C035 1.394(8) . ?
N00Y C04L 1.519(9) . ?
N00Y C3BA 1.379(7) . ?
C00Z C01F 1.378(8) . ?
C012 C013 1.401(7) . ?
C012 C3 1.407(8) . ?
C014 C01O 1.475(10) . ?
O015 C4AA 1.252(10) . ?
C016 C01B 1.368(7) . ?
C016 C024 1.403(9) . ?
C017 C9DA 1.517(13) . ?
C018 C03T 1.506(10) . ?
C019 C9 1.388(8) . ?
C01B C1AA 1.443(9) . ?
C01D C02J 1.406(9) . ?
C01D C7 1.393(8) . ?
C01E C02Q 1.492(10) . ?
C01E O02S 1.228(8) . ?
C01E N1BA 1.340(10) . ?
C01F C03E 1.497(9) . ?
C01F C3 1.403(8) . ?
C01G C03F 1.407(8) . ?
C01G C03I 1.400(9) . ?
C01G C4BA 1.457(8) . ?
C01H C01N 1.411(7) . ?
C01H C02K 1.388(9) . ?
O01I C6BA 1.259(9) . ?
C01J C01K 1.407(8) . ?
C01J C01R 1.376(9) . ?
C01K C9 1.388(9) . ?
C01K C24 1.500(10) . ?
C01L C01M 1.522(11) . ?
C01L C03I 1.397(8) . ?
C01L C03X 1.355(10) . ?
C01M N06H 1.343(10) . ?
C01N C031 1.438(9) . ?
C01O C02O 1.463(8) . ?
C01O C03C 1.376(8) . ?
O01P C04D 1.267(9) . ?
C01Q C02R 1.395(9) . ?
C01Q C02V 1.391(8) . ?
C01Q C3BA 1.493(9) . ?
C01R C02N 1.456(7) . ?
C01S C020 1.390(8) . ?
C01S C03B 1.448(7) . ?
C01S C1BA 1.436(8) . ?
C01U C01X 1.384(9) . ?
C01U C024 1.469(8) . ?
C01U C02V 1.395(9) . ?
C01V C02F 1.403(9) . ?
C01V C6DA 1.349(10) . ?
C01V C4AA 1.508(11) . ?
C01W C3 1.445(7) . ?
C01W C5 1.391(8) . ?
C01W C8 1.401(8) . ?
C01X C14 1.485(8) . ?
C01Y C02X 1.418(8) . ?
C01Y C4BA 1.387(9) . ?
C01Z C028 1.404(10) . ?
C01Z N02Y 1.439(7) . ?
C01Z C16 1.405(8) . ?
C020 C5 1.404(7) . ?
C021 C026 1.398(8) . ?
C021 C02K 1.468(7) . ?
C021 C033 1.377(8) . ?
O023 C3BA 1.223(8) . ?
C024 C02I 1.366(9) . ?
C025 C02I 1.377(8) . ?
C025 N038 1.413(8) . ?
C025 C1AA 1.400(9) . ?
C026 C02H 1.355(8) . ?
C026 C13 1.547(8) . ?
C027 C02O 1.436(8) . ?
C027 C0AA 1.440(9) . ?
C027 C7 1.394(8) . ?
C028 C02C 1.361(8) . ?
C028 C02L 1.459(8) . ?
C029 C031 1.387(9) . ?
C029 C032 1.420(7) . ?
C02C C02T 1.418(8) . ?
C02E C049 1.424(11) . ?
C02E C2EA 1.415(11) . ?
C02F C02L 1.372(10) . ?
C02H C03B 1.396(8) . ?
C02J C6 1.407(8) . ?
C02K C032 1.354(9) . ?
C02L C03Q 1.417(9) . ?
C02N C02T 1.409(9) . ?
C02N C16 1.396(8) . ?
C02O C18 1.347(9) . ?
N02P C04D 1.356(9) . ?
N02P C04O 1.391(10) . ?
N02P C065 1.495(11) . ?
C02Q C0BA 1.412(10) . ?
C02Q C9AA 1.383(8) . ?
C02R C039 1.505(7) . ?
C02T N047 1.387(8) . ?
C02U C052 1.463(11) . ?
N02W C05K 1.559(13) . ?
N02W C4AA 1.325(10) . ?
N02W C3AA 1.439(11) . ?
C02X C039 1.363(9) . ?
N02Y C04V 1.391(8) . ?
N02Y C29 1.464(10) . ?
C031 C036 1.473(7) . ?
C033 C034 1.412(7) . ?
C034 C03B 1.405(8) . ?
C034 C1 1.457(8) . ?
C035 C039 1.383(9) . ?
C035 C048 1.399(7) . ?
C036 C052 1.351(10) . ?
C036 C9AA 1.397(9) . ?
N038 C24 1.383(8) . ?
N038 C23 1.485(11) . ?
C03C C03R 1.361(10) . ?
C03D C03W 1.541(11) . ?
C03F C03N 1.398(8) . ?
C03F C6BA 1.449(10) . ?
C03H C04K 1.538(11) . ?
C03J C04K 1.537(12) . ?
C03J C27 1.527(12) . ?
C03K C03R 1.416(9) . ?
C03K C04D 1.450(10) . ?
C03K C18 1.405(9) . ?
C03N C03X 1.333(10) . ?
C03Q C04V 1.486(11) . ?
C03Q C30 1.407(9) . ?
C03S C04P 1.356(11) . ?
C03S C3AA 1.397(9) . ?
C03T C03Y 1.560(11) . ?
C03V C04F 1.615(12) . ?
C03V C7AA 1.513(13) . ?
C03W C11 1.558(11) . ?
C03Y C04G 1.538(12) . ?
C044 C054 1.468(14) . ?
C044 C064 1.518(15) . ?
N047 C17 1.381(8) . ?
N047 C22 1.495(9) . ?
C048 C4BA 1.388(9) . ?
C049 C04J 1.377(11) . ?
C049 N053 1.441(10) . ?
C04F C8AA 1.508(14) . ?
C04G C05J 1.638(12) . ?
C04J C055 1.395(12) . ?
C04L C04S 1.675(14) . ?
C04O C055 1.427(10) . ?
C04O C2EA 1.370(10) . ?
C04P C2AA 1.372(12) . ?
C04R C5AA 1.548(11) . ?
C04R C4DA 1.542(12) . ?
C04S C05E 1.434(14) . ?
C04T C2CA 1.380(14) . ?
C04T C8DA 1.328(15) . ?
C04U C052 1.428(9) . ?
C04U C0BA 1.390(11) . ?
C04Y C1CA 1.501(12) . ?
N053 C06I 1.484(13) . ?
C054 C5DA 1.563(14) . ?
C056 C6AA 1.600(12) . ?
N058 C8DA 1.353(13) . ?
N058 C9EA 1.553(15) . ?
C05B C7EA 1.468(14) . ?
C05B C6EA 1.432(15) . ?
C05E C5BA 1.438(14) . ?
C05J C3DA 1.533(13) . ?
C05K C25 1.507(14) . ?
C05N C19 1.536(16) . ?
C05N C1DA 1.602(14) . ?
C05O C05P 1.368(15) . ?
C05O C3CA 1.378(13) . ?
C05P C8DA 1.471(17) . ?
C05U C19 1.449(14) . ?
C05U C29 1.382(13) . ?
C05W C9CA 1.51(2) . ?
C05W C3EA 1.45(2) . ?
C060 C4 1.493(13) . ?
C060 C3DA 1.516(13) . ?
C064 C7DA 1.641(17) . ?
C065 C47 1.545(16) . ?
C06D N1BA 1.512(11) . ?
C06D C9CA 1.477(17) . ?
C06E C9BA 1.527(17) . ?
C06E C20 1.54(2) . ?
N06H C3CA 1.426(11) . ?
N06H C2DA 1.530(13) . ?
C06I C43 1.507(12) . ?
C9 C1AA 1.445(8) . ?
C22 C26 1.492(13) . ?
Br1 C8BA 1.887(7) . ?
C1BA C8 1.373(8) . ?
C6DA C30 1.426(12) . ?
C0AA C6 1.379(8) . ?
C2AA C8BA 1.392(10) . ?
C2AA N12 1.420(10) . ?
C3AA C10 1.376(9) . ?
C10 C8BA 1.407(10) . ?
C23 C1EA 1.54(2) . ?
C28 C0EA 1.561(13) . ?
C5AA C0EA 1.504(12) . ?
N1BA C0FA 1.444(11) . ?
C7AA C6AA 1.524(12) . ?
C5BA C27 1.568(12) . ?
C11 C4DA 1.509(12) . ?
N12 C2BA 1.453(11) . ?
C8AA C9DA 1.414(14) . ?
C7BA C26 1.467(13) . ?
C7BA C1DA 1.485(13) . ?
C25 C7DA 1.549(15) . ?
C0FA C4CA 1.381(15) . ?
C0FA C5CA 1.425(15) . ?
C2BA C5DA 1.487(14) . ?
C4CA C7CA 1.427(14) . ?
C3CA C2CA 1.429(14) . ?
C0CA C1CA 1.497(14) . ?
C0CA C9BA 1.540(17) . ?
C20 C1EA 1.36(2) . ?
C6CA C5CA 1.325(15) . ?
C6CA C8CA 1.384(16) . ?
C7CA C8CA 1.393(15) . ?
N0DA C8CA 1.349(13) . ?
N0DA C36 1.446(15) . ?
C2DA C4EA 1.462(14) . ?
C3EA C40 1.54(2) . ?
C7EA C8EA 1.495(15) . ?
C9EA C8EA 1.471(15) . ?
C5EA C6EA 1.436(14) . ?
C5EA C4EA 1.482(15) . ?
C43 C7FA 1.533(18) . ?
C47 C6FA 1.485(11) . ?
O0AA C0DA 1.388(10) . ?
O4 C1FA 1.422(15) . ?
O2AA C2FA 1.354(14) . ?
C3FA C4FA 1.526(13) . ?
C3FA C36 1.611(19) . ?
C4FA C40 1.523(19) . ?
O4AA C5FA 1.372(11) . ?
C7FA C99 1.440(12) . ?
C6FA C37 1.479(11) . ?
C37 C99 1.540(12) . ?
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
Br02 C02E C049 C04J -177.3(6) . . . . ?
Br02 C02E C049 N053 7.9(10) . . . . ?
Br02 C02E C2EA C04O -177.3(6) . . . . ?
Br04 C03S C04P C2AA 180.0(5) . . . . ?
Br04 C03S C3AA N02W 15.5(10) . . . . ?
Br04 C03S C3AA C10 -172.1(5) . . . . ?
Br05 C05O C05P C8DA -174.5(7) . . . . ?
Br05 C05O C3CA N06H 18.7(12) . . . . ?
Br05 C05O C3CA C2CA -175.9(6) . . . . ?
Br07 C04T C2CA C3CA -175.8(6) . . . . ?
Br07 C04T C8DA N058 -1.4(14) . . . . ?
Br07 C04T C8DA C05P -175.8(7) . . . . ?
Br08 C7CA C8CA C6CA -178.0(8) . . . . ?
Br08 C7CA C8CA N0DA 3.9(15) . . . . ?
O009 C014 C01O C02O -164.3(6) . . . . ?
O009 C014 C01O C03C 15.3(9) . . . . ?
N00B C018 C03T C03Y 69.8(7) . . . . ?
N00B C1BA C8 C01W 164.5(5) . . . . ?
C00C N00Q C01D C02J -13.4(9) . . . . ?
C00C N00Q C01D C7 166.3(6) . . . . ?
C00C N00Q C056 C6AA 81.1(7) . . . . ?
N00H C01Y C02X C039 165.0(6) . . . . ?
N00H C01Y C4BA C01G 17.1(9) . . . . ?
N00H C01Y C4BA C048 -158.7(6) . . . . ?
N00H C03H C04K C03J 74.2(8) . . . . ?
O00J C01M N06H C3CA -164.6(8) . . . . ?
O00J C01M N06H C2DA -4.7(12) . . . . ?
N00K C014 C01O C02O 16.1(8) . . . . ?
N00K C014 C01O C03C -164.3(5) . . . . ?
N00K C017 C9DA C8AA 69.2(8) . . . . ?
N00K C0AA C6 C02J 162.5(6) . . . . ?
N00L C03D C03W C11 -57.9(8) . . . . ?
N00O C016 C01B C1AA 163.6(5) . . . . ?
N00O C016 C024 C01U 15.9(8) . . . . ?
N00O C016 C024 C02I -159.7(5) . . . . ?
N00O C04Y C1CA C0CA 68.0(9) . . . . ?
N00Q C00C C013 C00W 8.0(9) . . . . ?
N00Q C00C C013 C012 -173.5(5) . . . . ?
N00Q C01D C02J C00W 15.5(9) . . . . ?
N00Q C01D C02J C6 -160.5(5) . . . . ?
N00Q C01D C7 C027 166.6(5) . . . . ?
N00Q C056 C6AA C7AA 73.7(7) . . . . ?
N00S C01N C031 C029 -155.7(6) . . . . ?
N00S C01N C031 C036 21.6(9) . . . . ?
N00S C02U C052 C036 15.0(10) . . . . ?
N00S C02U C052 C04U -167.6(6) . . . . ?
N00S C28 C0EA C5AA 75.7(7) . . . . ?
C00U C01X C14 O00D 10.6(8) . . . . ?
C00U C01X C14 N00O -172.3(5) . . . . ?
C00U C02R C039 C02X -12.6(9) . . . . ?
C00U C02R C039 C035 168.9(6) . . . . ?
O00V C02U C052 C036 -164.6(7) . . . . ?
O00V C02U C052 C04U 12.8(11) . . . . ?
C00W C00Z C01F C03E -176.8(6) . . . . ?
C00W C00Z C01F C3 -1.8(9) . . . . ?
C00W C02J C6 C0AA 179.1(6) . . . . ?
C00X C019 C9 C01K 3.1(8) . . . . ?
C00X C019 C9 C1AA -179.0(5) . . . . ?
C00X C01R C02N C02T -10.7(8) . . . . ?
C00X C01R C02N C16 169.0(5) . . . . ?
N00Y C035 C039 C02R 20.0(9) . . . . ?
N00Y C035 C039 C02X -158.6(6) . . . . ?
N00Y C035 C048 C4BA 165.1(6) . . . . ?
N00Y C04L C04S C05E -57.2(9) . . . . ?
C00Z C00W C013 C00C 176.0(5) . . . . ?
C00Z C00W C013 C012 -2.4(8) . . . . ?
C00Z C00W C02J C01D 172.0(6) . . . . ?
C00Z C00W C02J C6 -12.3(10) . . . . ?
C00Z C01F C03E O00G 8.8(10) . . . . ?
C00Z C01F C03E N00R -173.2(6) . . . . ?
C00Z C01F C3 C012 2.9(8) . . . . ?
C00Z C01F C3 C01W 177.1(5) . . . . ?
C013 C00C N00Q C01D 1.6(9) . . . . ?
C013 C00C N00Q C056 -163.0(6) . . . . ?
C013 C00W C00Z C01F 1.5(9) . . . . ?
C013 C00W C02J C01D -6.1(8) . . . . ?
C013 C00W C02J C6 169.6(6) . . . . ?
C013 C012 C3 C01F -3.8(8) . . . . ?
C013 C012 C3 C01W -177.8(5) . . . . ?
C014 N00K C017 C9DA 83.7(7) . . . . ?
C014 N00K C0AA C027 -9.8(9) . . . . ?
C014 N00K C0AA C6 172.4(6) . . . . ?
C014 C01O C02O C027 -7.1(8) . . . . ?
C014 C01O C02O C18 -179.9(5) . . . . ?
C014 C01O C03C C03R 179.9(5) . . . . ?
C016 N00O C04Y C1CA -84.5(7) . . . . ?
C016 N00O C14 O00D 176.9(5) . . . . ?
C016 N00O C14 C01X -0.3(8) . . . . ?
C016 C01B C1AA C025 -3.4(8) . . . . ?
C016 C01B C1AA C9 179.2(5) . . . . ?
C016 C024 C02I C025 -4.3(10) . . . . ?
C017 N00K C014 O009 6.5(9) . . . . ?
C017 N00K C014 C01O -174.0(6) . . . . ?
C017 N00K C0AA C027 156.3(6) . . . . ?
C017 N00K C0AA C6 -21.4(9) . . . . ?
C018 N00B C1BA C01S 153.6(5) . . . . ?
C018 N00B C1BA C8 -24.1(8) . . . . ?
C018 N00B C1 O00A 11.9(8) . . . . ?
C018 N00B C1 C034 -166.9(5) . . . . ?
C018 C03T C03Y C04G -91.3(8) . . . . ?
C019 C00X C01R C01J -0.1(8) . . . . ?
C019 C00X C01R C02N 179.6(5) . . . . ?
C019 C00X C17 O00N 9.4(10) . . . . ?
C019 C00X C17 N047 -171.3(6) . . . . ?
C019 C9 C1AA C01B -7.4(9) . . . . ?
C019 C9 C1AA C025 175.3(6) . . . . ?
C01B C016 C024 C01U -167.0(5) . . . . ?
C01B C016 C024 C02I 17.5(8) . . . . ?
C01D N00Q C056 C6AA -84.2(7) . . . . ?
C01D C02J C6 C0AA -5.1(9) . . . . ?
C01E C02Q C0BA C04U 168.9(6) . . . . ?
C01E C02Q C9AA C036 -170.1(6) . . . . ?
C01E N1BA C0FA C4CA 73.7(12) . . . . ?
C01E N1BA C0FA C5CA -117.0(10) . . . . ?
C01G C03F C03N C03X -0.8(9) . . . . ?
C01G C03F C6BA N00H 16.6(9) . . . . ?
C01G C03F C6BA O01I -162.7(7) . . . . ?
C01H C01N C031 C029 18.5(9) . . . . ?
C01H C01N C031 C036 -164.3(6) . . . . ?
C01H C02K C032 N00L -154.1(6) . . . . ?
C01H C02K C032 C029 21.2(10) . . . . ?
C01J C01K C9 C019 -3.2(8) . . . . ?
C01J C01K C9 C1AA 178.9(5) . . . . ?
C01J C01K C24 O00M 3.8(11) . . . . ?
C01J C01K C24 N038 -177.1(7) . . . . ?
C01J C01R C02N C02T 169.0(6) . . . . ?
C01J C01R C02N C16 -11.3(9) . . . . ?
C01K C01J C01R C00X 0.0(8) . . . . ?
C01K C01J C01R C02N -179.7(5) . . . . ?
C01K C9 C1AA C01B 170.5(5) . . . . ?
C01K C9 C1AA C025 -6.8(9) . . . . ?
C01L C01M N06H C3CA 20.8(11) . . . . ?
C01L C01M N06H C2DA -179.3(8) . . . . ?
C01M C01L C03I C01G -170.9(6) . . . . ?
C01M C01L C03X C03N 170.1(6) . . . . ?
C01M N06H C3CA C05O -118.9(10) . . . . ?
C01M N06H C3CA C2CA 76.3(11) . . . . ?
C01M N06H C2DA C4EA -179.9(11) . . . . ?
C01N N00S C02U O00V 177.1(7) . . . . ?
C01N N00S C02U C052 -2.5(10) . . . . ?
C01N N00S C28 C0EA -76.5(7) . . . . ?
C01N C01H C02K C021 173.8(6) . . . . ?
C01N C01H C02K C032 -10.7(10) . . . . ?
C01N C031 C036 C052 -9.0(8) . . . . ?
C01N C031 C036 C9AA 166.9(6) . . . . ?
C01O C02O C18 C03K 1.7(9) . . . . ?
C01O C03C C03R C03K -1.6(9) . . . . ?
C01Q C02R C039 C02X 173.2(6) . . . . ?
C01Q C02R C039 C035 -5.3(9) . . . . ?
C01R C00X C019 C9 -1.5(8) . . . . ?
C01R C00X C17 O00N -165.8(7) . . . . ?
C01R C00X C17 N047 13.5(9) . . . . ?
C01R C01J C01K C9 1.7(9) . . . . ?
C01R C01J C01K C24 -175.8(6) . . . . ?
C01R C02N C02T C02C -162.6(5) . . . . ?
C01R C02N C02T N047 19.1(8) . . . . ?
C01R C02N C16 C01Z 178.3(6) . . . . ?
C01S C020 C5 N00R 166.4(5) . . . . ?
C01S C020 C5 C01W -9.6(8) . . . . ?
C01S C1BA C8 C01W -13.2(8) . . . . ?
C01U C01X C14 O00D -167.1(6) . . . . ?
C01U C01X C14 N00O 10.1(8) . . . . ?
C01U C024 C02I C025 -179.6(6) . . . . ?
C01V C02F C02L C028 -172.0(6) . . . . ?
C01V C02F C02L C03Q 0.7(9) . . . . ?
C01V C6DA C30 C03Q 3.7(10) . . . . ?
C01X C00U C02R C01Q 0.4(9) . . . . ?
C01X C00U C02R C039 -173.6(5) . . . . ?
C01X C01U C024 C016 -6.4(8) . . . . ?
C01X C01U C024 C02I 169.0(6) . . . . ?
C01X C01U C02V C01Q -1.3(9) . . . . ?
C01Y N00H C03H C04K -73.8(7) . . . . ?
C01Y N00H C6BA O01I 172.7(7) . . . . ?
C01Y N00H C6BA C03F -6.6(9) . . . . ?
C01Y C02X C039 C02R 176.5(6) . . . . ?
C01Y C02X C039 C035 -5.0(9) . . . . ?
C01Z C028 C02C C02T -6.4(9) . . . . ?
C01Z C028 C02L C02F 163.1(6) . . . . ?
C01Z C028 C02L C03Q -9.7(9) . . . . ?
C01Z N02Y C04V O00F 170.8(6) . . . . ?
C01Z N02Y C04V C03Q -11.2(9) . . . . ?
C01Z N02Y C29 C05U -81.0(8) . . . . ?
C020 C01S C03B C02H -20.0(9) . . . . ?
C020 C01S C03B C034 167.0(5) . . . . ?
C020 C01S C1BA N00B -158.1(5) . . . . ?
C020 C01S C1BA C8 19.6(8) . . . . ?
C021 C026 C02H C03B 0.4(10) . . . . ?
C021 C026 C13 O00E -161.5(7) . . . . ?
C021 C026 C13 N00L 12.1(9) . . . . ?
C021 C02K C032 N00L 21.6(9) . . . . ?
C021 C02K C032 C029 -163.2(6) . . . . ?
C021 C033 C034 C03B -3.1(9) . . . . ?
C021 C033 C034 C1 179.4(5) . . . . ?
C024 C016 C01B C1AA -13.5(8) . . . . ?
C024 C01U C01X C00U 175.8(5) . . . . ?
C024 C01U C01X C14 -6.6(8) . . . . ?
C024 C01U C02V C01Q -174.3(6) . . . . ?
C025 N038 C24 O00M -177.3(8) . . . . ?
C025 N038 C24 C01K 3.6(11) . . . . ?
C025 N038 C23 C1EA -77.1(9) . . . . ?
C026 C021 C02K C01H 168.9(6) . . . . ?
C026 C021 C02K C032 -6.6(9) . . . . ?
C026 C021 C033 C034 2.7(9) . . . . ?
C026 C02H C03B C01S -173.8(6) . . . . ?
C026 C02H C03B C034 -0.7(9) . . . . ?
C027 C02O C18 C03K -170.7(6) . . . . ?
C027 C0AA C6 C02J -15.3(9) . . . . ?
C028 C01Z N02Y C04V -6.6(9) . . . . ?
C028 C01Z N02Y C29 150.3(7) . . . . ?
C028 C01Z C16 C02N -18.1(9) . . . . ?
C028 C02C C02T C02N -13.6(9) . . . . ?
C028 C02C C02T N047 164.7(6) . . . . ?
C028 C02L C03Q C04V -8.3(9) . . . . ?
C028 C02L C03Q C30 175.0(6) . . . . ?
C029 C031 C036 C052 168.0(6) . . . . ?
C029 C031 C036 C9AA -16.1(9) . . . . ?
C02C C028 C02L C02F -20.7(9) . . . . ?
C02C C028 C02L C03Q 166.5(6) . . . . ?
C02C C02T N047 C17 170.8(6) . . . . ?
C02C C02T N047 C22 -28.9(9) . . . . ?
C02E C049 C04J C055 -5.5(12) . . . . ?
C02E C049 N053 C06I 124.7(9) . . . . ?
C02F C01V C6DA C30 -1.2(10) . . . . ?
C02F C01V C4AA O015 48.7(9) . . . . ?
C02F C01V C4AA N02W -128.7(7) . . . . ?
C02F C02L C03Q C04V 178.7(6) . . . . ?
C02F C02L C03Q C30 2.0(9) . . . . ?
C02H C026 C13 O00E 16.5(10) . . . . ?
C02H C026 C13 N00L -170.0(6) . . . . ?
C02I C025 N038 C24 167.8(8) . . . . ?
C02I C025 N038 C23 -31.0(12) . . . . ?
C02I C025 C1AA C01B 16.2(9) . . . . ?
C02I C025 C1AA C9 -166.3(6) . . . . ?
C02J C00W C00Z C01F -176.6(6) . . . . ?
C02J C00W C013 C00C -5.7(8) . . . . ?
C02J C00W C013 C012 175.8(5) . . . . ?
C02J C01D C7 C027 -13.7(9) . . . . ?
C02K C01H C01N N00S 165.5(6) . . . . ?
C02K C01H C01N C031 -8.9(9) . . . . ?
C02K C021 C026 C02H 172.1(6) . . . . ?
C02K C021 C026 C13 -10.0(9) . . . . ?
C02K C021 C033 C034 -170.3(6) . . . . ?
C02L C028 C02C C02T 177.3(6) . . . . ?
C02L C03Q C04V O00F -163.3(6) . . . . ?
C02L C03Q C04V N02Y 18.8(9) . . . . ?
C02L C03Q C30 C6DA -4.1(10) . . . . ?
C02N C02T N047 C17 -10.9(10) . . . . ?
C02N C02T N047 C22 149.4(6) . . . . ?
C02O C01O C03C C03R -0.5(8) . . . . ?
C02O C027 C0AA N00K 18.9(8) . . . . ?
C02O C027 C0AA C6 -163.3(5) . . . . ?
C02O C027 C7 C01D 177.5(5) . . . . ?
N02P C04O C055 Br03 17.8(10) . . . . ?
N02P C04O C055 C04J -163.6(7) . . . . ?
N02P C04O C2EA C02E 164.9(7) . . . . ?
N02P C065 C47 C6FA 65.7(15) . . . . ?
C02Q C01E N1BA C06D -170.8(8) . . . . ?
C02Q C01E N1BA C0FA 21.6(12) . . . . ?
C02R C00U C01X C01U -2.1(8) . . . . ?
C02R C00U C01X C14 -179.8(5) . . . . ?
C02R C01Q C02V C01U -0.4(10) . . . . ?
C02R C01Q C3BA N00Y 18.3(10) . . . . ?
C02R C01Q C3BA O023 -162.2(8) . . . . ?
O02S C01E C02Q C0BA -104.9(8) . . . . ?
O02S C01E C02Q C9AA 68.4(9) . . . . ?
O02S C01E N1BA C06D 4.6(12) . . . . ?
O02S C01E N1BA C0FA -163.0(9) . . . . ?
C02T C02N C16 C01Z -2.0(8) . . . . ?
C02T N047 C17 O00N 173.7(7) . . . . ?
C02T N047 C17 C00X -5.5(9) . . . . ?
C02T N047 C22 C26 -81.5(8) . . . . ?
C02U N00S C01N C01H 170.2(6) . . . . ?
C02U N00S C01N C031 -15.7(10) . . . . ?
C02U N00S C28 C0EA 91.2(8) . . . . ?
C02V C01Q C02R C00U 0.9(9) . . . . ?
C02V C01Q C02R C039 175.1(6) . . . . ?
C02V C01Q C3BA N00Y -170.3(6) . . . . ?
C02V C01Q C3BA O023 9.2(11) . . . . ?
C02V C01U C01X C00U 2.7(9) . . . . ?
C02V C01U C01X C14 -179.8(6) . . . . ?
C02V C01U C024 C016 166.7(6) . . . . ?
C02V C01U C024 C02I -17.9(9) . . . . ?
N02W C05K C25 C7DA 70.8(11) . . . . ?
N02W C3AA C10 C8BA 167.2(6) . . . . ?
C02X C01Y C4BA C01G -162.5(5) . . . . ?
C02X C01Y C4BA C048 21.7(8) . . . . ?
N02Y C01Z C028 C02C -158.8(6) . . . . ?
N02Y C01Z C028 C02L 17.5(9) . . . . ?
N02Y C01Z C16 C02N 163.1(6) . . . . ?
C031 C029 C032 N00L 164.1(6) . . . . ?
C031 C029 C032 C02K -11.3(9) . . . . ?
C031 C036 C052 C02U -8.7(10) . . . . ?
C031 C036 C052 C04U 174.0(6) . . . . ?
C031 C036 C9AA C02Q -175.5(6) . . . . ?
C032 N00L C03D C03W -54.0(8) . . . . ?
C032 N00L C13 O00E 175.7(7) . . . . ?
C032 N00L C13 C026 2.4(10) . . . . ?
C032 C029 C031 C01N -8.8(9) . . . . ?
C032 C029 C031 C036 174.3(6) . . . . ?
C033 C021 C026 C02H -1.4(9) . . . . ?
C033 C021 C026 C13 176.5(6) . . . . ?
C033 C021 C02K C01H -18.0(10) . . . . ?
C033 C021 C02K C032 166.4(6) . . . . ?
C033 C034 C03B C01S 175.4(5) . . . . ?
C033 C034 C03B C02H 2.0(8) . . . . ?
C033 C034 C1 O00A 9.6(9) . . . . ?
C033 C034 C1 N00B -171.6(5) . . . . ?
C035 N00Y C04L C04S -54.2(8) . . . . ?
C035 N00Y C3BA C01Q -3.5(10) . . . . ?
C035 N00Y C3BA O023 177.1(8) . . . . ?
C035 C048 C4BA C01G 176.4(6) . . . . ?
C035 C048 C4BA C01Y -8.0(9) . . . . ?
N038 C025 C02I C024 165.5(7) . . . . ?
N038 C025 C1AA C01B -162.0(6) . . . . ?
N038 C025 C1AA C9 15.4(10) . . . . ?
N038 C23 C1EA C20 69.4(13) . . . . ?
C039 C035 C048 C4BA -12.6(10) . . . . ?
C03B C01S C020 C5 179.1(5) . . . . ?
C03B C01S C1BA N00B 15.0(8) . . . . ?
C03B C01S C1BA C8 -167.3(5) . . . . ?
C03B C034 C1 O00A -167.8(6) . . . . ?
C03B C034 C1 N00B 11.0(8) . . . . ?
C03C C01O C02O C027 173.3(5) . . . . ?
C03C C01O C02O C18 0.5(8) . . . . ?
C03D N00L C032 C029 -29.7(9) . . . . ?
C03D N00L C032 C02K 145.7(6) . . . . ?
C03D N00L C13 O00E 10.1(11) . . . . ?
C03D N00L C13 C026 -163.2(6) . . . . ?
C03D C03W C11 C4DA 88.3(9) . . . . ?
C03E N00R C5 C01W -10.4(9) . . . . ?
C03E N00R C5 C020 173.6(6) . . . . ?
C03E N00R C4 C060 84.6(7) . . . . ?
C03E C01F C3 C012 177.7(5) . . . . ?
C03E C01F C3 C01W -8.1(8) . . . . ?
C03F C01G C03I C01L -0.4(8) . . . . ?
C03F C01G C4BA C01Y -6.7(8) . . . . ?
C03F C01G C4BA C048 168.9(6) . . . . ?
C03F C03N C03X C01L 1.2(10) . . . . ?
C03H N00H C01Y C02X -27.8(9) . . . . ?
C03H N00H C01Y C4BA 152.5(6) . . . . ?
C03H N00H C6BA O01I 9.5(10) . . . . ?
C03H N00H C6BA C03F -169.8(6) . . . . ?
C03I C01G C03F C03N 0.4(8) . . . . ?
C03I C01G C03F C6BA 174.9(6) . . . . ?
C03I C01G C4BA C01Y 168.4(6) . . . . ?
C03I C01G C4BA C048 -15.9(9) . . . . ?
C03I C01L C01M O00J 74.8(8) . . . . ?
C03I C01L C01M N06H -110.3(7) . . . . ?
C03I C01L C03X C03N -1.2(10) . . . . ?
C03N C03F C6BA N00H -169.1(6) . . . . ?
C03N C03F C6BA O01I 11.7(10) . . . . ?
C03R C03K C04D O01P -126.3(7) . . . . ?
C03R C03K C04D N02P 50.3(9) . . . . ?
C03R C03K C18 C02O -3.7(9) . . . . ?
C03S C04P C2AA C8BA -10.2(10) . . . . ?
C03S C04P C2AA N12 171.8(7) . . . . ?
C03S C3AA C10 C8BA -5.3(10) . . . . ?
C03T C03Y C04G C05J 158.9(6) . . . . ?
C03V C04F C8AA C9DA 165.4(7) . . . . ?
C03V C7AA C6AA C056 -94.1(8) . . . . ?
C03W C11 C4DA C04R 54.8(10) . . . . ?
C03X C01L C01M O00J -96.6(8) . . . . ?
C03X C01L C01M N06H 78.2(9) . . . . ?
C03X C01L C03I C01G 0.8(9) . . . . ?
C03Y C04G C05J C3DA -171.2(6) . . . . ?
C044 C054 C5DA C2BA 71.7(12) . . . . ?
C044 C064 C7DA C25 69.1(12) . . . . ?
N047 C22 C26 C7BA 66.9(8) . . . . ?
C048 C035 C039 C02R -162.4(6) . . . . ?
C048 C035 C039 C02X 19.0(10) . . . . ?
C049 C02E C2EA C04O -1.9(10) . . . . ?
C049 C04J C055 Br03 176.9(6) . . . . ?
C049 C04J C055 C04O -1.7(12) . . . . ?
C049 N053 C06I C43 -41.0(14) . . . . ?
C04D N02P C04O C055 -132.0(7) . . . . ?
C04D N02P C04O C2EA 58.4(10) . . . . ?
C04D N02P C065 C47 -155.7(8) . . . . ?
C04D C03K C03R C03C -176.3(6) . . . . ?
C04D C03K C18 C02O 176.2(6) . . . . ?
C04F C03V C7AA C6AA 158.2(7) . . . . ?
C04F C8AA C9DA C017 -93.1(9) . . . . ?
C04G C05J C3DA C060 161.4(7) . . . . ?
C04J C049 N053 C06I -50.0(11) . . . . ?
C04K C03J C27 C5BA 167.5(7) . . . . ?
C04L N00Y C035 C039 148.3(7) . . . . ?
C04L N00Y C035 C048 -29.4(10) . . . . ?
C04L N00Y C3BA C01Q -168.3(7) . . . . ?
C04L N00Y C3BA O023 12.2(12) . . . . ?
C04L C04S C05E C5BA 86.4(11) . . . . ?
C04O N02P C04D O01P -168.1(7) . . . . ?
C04O N02P C04D C03K 15.3(9) . . . . ?
C04O N02P C065 C47 6.1(11) . . . . ?
C04P C03S C3AA N02W -163.7(7) . . . . ?
C04P C03S C3AA C10 8.7(11) . . . . ?
C04P C2AA C8BA Br1 -174.7(5) . . . . ?
C04P C2AA C8BA C10 13.4(10) . . . . ?
C04P C2AA N12 C2BA -50.4(10) . . . . ?
C04R C5AA C0EA C28 -94.6(8) . . . . ?
C04S C05E C5BA C27 56.8(12) . . . . ?
C04V N02Y C29 C05U 76.7(9) . . . . ?
C04V C03Q C30 C6DA 179.2(6) . . . . ?
C04Y N00O C016 C01B -21.1(8) . . . . ?
C04Y N00O C016 C024 156.0(6) . . . . ?
C04Y N00O C14 O00D 7.9(8) . . . . ?
C04Y N00O C14 C01X -169.4(5) . . . . ?
C052 C036 C9AA C02Q 0.3(9) . . . . ?
C052 C04U C0BA C02Q 3.0(10) . . . . ?
N053 C049 C04J C055 169.1(7) . . . . ?
N053 C06I C43 C7FA -48.7(17) . . . . ?
C054 C044 C064 C7DA 86.8(11) . . . . ?
C055 C04O C2EA C02E -4.9(10) . . . . ?
C056 N00Q C01D C02J 151.4(6) . . . . ?
C056 N00Q C01D C7 -29.0(8) . . . . ?
N058 C9EA C8EA C7EA -51.8(17) . . . . ?
C05B C7EA C8EA C9EA 174.1(12) . . . . ?
C05E C5BA C27 C03J 172.5(8) . . . . ?
C05K N02W C4AA O015 0.0(11) . . . . ?
C05K N02W C4AA C01V 177.3(7) . . . . ?
C05K N02W C3AA C03S 66.3(10) . . . . ?
C05K N02W C3AA C10 -106.1(8) . . . . ?
C05K C25 C7DA C064 -174.7(8) . . . . ?
C05O C05P C8DA C04T -16.5(14) . . . . ?
C05O C05P C8DA N058 168.9(10) . . . . ?
C05O C3CA C2CA C04T -2.2(12) . . . . ?
C05P C05O C3CA N06H -163.8(9) . . . . ?
C05P C05O C3CA C2CA 1.7(14) . . . . ?
C05W C3EA C40 C4FA 81.2(17) . . . . ?
C064 C044 C054 C5DA 172.8(7) . . . . ?
C065 N02P C04D O01P -7.0(10) . . . . ?
C065 N02P C04D C03K 176.5(6) . . . . ?
C065 N02P C04O C055 67.0(9) . . . . ?
C065 N02P C04O C2EA -102.6(8) . . . . ?
C065 C47 C6FA C37 176.7(18) . . . . ?
C06D N1BA C0FA C4CA -94.4(10) . . . . ?
C06D N1BA C0FA C5CA 74.9(13) . . . . ?
C06E C20 C1EA C23 -92.7(15) . . . . ?
N06H C3CA C2CA C04T 163.9(8) . . . . ?
N06H C2DA C4EA C5EA 67(2) . . . . ?
C06I C43 C7FA C99 -179.9(12) . . . . ?
C9 C01K C24 O00M -173.7(8) . . . . ?
C9 C01K C24 N038 5.4(10) . . . . ?
C16 C01Z C028 C02C 22.4(9) . . . . ?
C16 C01Z C028 C02L -161.2(6) . . . . ?
C16 C01Z N02Y C04V 172.1(6) . . . . ?
C16 C01Z N02Y C29 -31.0(9) . . . . ?
C16 C02N C02T C02C 17.7(8) . . . . ?
C16 C02N C02T N047 -160.6(6) . . . . ?
C17 C00X C019 C9 -176.6(5) . . . . ?
C17 C00X C01R C01J 174.9(5) . . . . ?
C17 C00X C01R C02N -5.3(8) . . . . ?
C17 N047 C22 C26 80.6(7) . . . . ?
C22 N047 C17 O00N 12.3(10) . . . . ?
C22 N047 C17 C00X -167.0(6) . . . . ?
C24 C01K C9 C019 174.2(6) . . . . ?
C24 C01K C9 C1AA -3.8(9) . . . . ?
C24 N038 C23 C1EA 85.2(10) . . . . ?
O3AA C00C N00Q C01D 176.6(6) . . . . ?
O3AA C00C N00Q C056 12.0(9) . . . . ?
O3AA C00C C013 C00W -166.9(6) . . . . ?
O3AA C00C C013 C012 11.6(9) . . . . ?
C1BA N00B C018 C03T -85.4(6) . . . . ?
C1BA N00B C1 O00A 177.4(5) . . . . ?
C1BA N00B C1 C034 -1.5(8) . . . . ?
C1BA C01S C020 C5 -8.4(8) . . . . ?
C1BA C01S C03B C02H 167.4(6) . . . . ?
C1BA C01S C03B C034 -5.7(8) . . . . ?
C3 C012 C013 C00C -174.8(5) . . . . ?
C3 C012 C013 C00W 3.6(8) . . . . ?
C3 C01F C03E O00G -166.2(7) . . . . ?
C3 C01F C03E N00R 11.7(8) . . . . ?
C3 C01W C5 N00R 14.1(8) . . . . ?
C3 C01W C5 C020 -169.8(5) . . . . ?
C3 C01W C8 C1BA -178.2(5) . . . . ?
C5 N00R C03E O00G 175.3(7) . . . . ?
C5 N00R C03E C01F -2.7(9) . . . . ?
C5 N00R C4 C060 -79.9(7) . . . . ?
C5 C01W C3 C012 168.9(5) . . . . ?
C5 C01W C3 C01F -5.0(8) . . . . ?
C5 C01W C8 C1BA -4.6(8) . . . . ?
C8 C01W C3 C012 -17.5(8) . . . . ?
C8 C01W C3 C01F 168.6(5) . . . . ?
C8 C01W C5 N00R -159.8(5) . . . . ?
C8 C01W C5 C020 16.3(8) . . . . ?
C2EA C02E C049 C04J 7.3(11) . . . . ?
C2EA C02E C049 N053 -167.5(7) . . . . ?
C2EA C04O C055 Br03 -171.7(5) . . . . ?
C2EA C04O C055 C04J 6.8(11) . . . . ?
C6DA C01V C02F C02L -1.1(9) . . . . ?
C6DA C01V C4AA O015 -129.2(7) . . . . ?
C6DA C01V C4AA N02W 53.4(9) . . . . ?
C30 C03Q C04V O00F 13.5(10) . . . . ?
C30 C03Q C04V N02Y -164.4(6) . . . . ?
C1 N00B C018 C03T 80.3(6) . . . . ?
C1 N00B C1BA C01S -11.5(8) . . . . ?
C1 N00B C1BA C8 170.8(5) . . . . ?
C1 C034 C03B C01S -7.2(8) . . . . ?
C1 C034 C03B C02H 179.4(6) . . . . ?
C0AA N00K C014 O009 172.8(6) . . . . ?
C0AA N00K C014 C01O -7.7(9) . . . . ?
C0AA N00K C017 C9DA -82.9(7) . . . . ?
C0AA C027 C02O C01O -10.0(8) . . . . ?
C0AA C027 C02O C18 162.3(6) . . . . ?
C0AA C027 C7 C01D -7.3(8) . . . . ?
C1AA C025 C02I C024 -12.7(10) . . . . ?
C1AA C025 N038 C24 -14.0(12) . . . . ?
C1AA C025 N038 C23 147.1(8) . . . . ?
C4 N00R C03E O00G 11.7(10) . . . . ?
C4 N00R C03E C01F -166.3(6) . . . . ?
C4 N00R C5 C01W 152.5(6) . . . . ?
C4 N00R C5 C020 -23.6(9) . . . . ?
C4 C060 C3DA C05J -89.2(9) . . . . ?
C2AA N12 C2BA C5DA -83.3(12) . . . . ?
C7 C01D C02J C00W -164.2(6) . . . . ?
C7 C01D C02J C6 19.8(9) . . . . ?
C7 C027 C02O C01O 165.2(5) . . . . ?
C7 C027 C02O C18 -22.5(9) . . . . ?
C7 C027 C0AA N00K -156.5(6) . . . . ?
C7 C027 C0AA C6 21.4(8) . . . . ?
C4AA C01V C02F C02L -179.1(6) . . . . ?
C4AA C01V C6DA C30 176.7(7) . . . . ?
C4AA N02W C05K C25 -164.6(8) . . . . ?
C4AA N02W C3AA C03S -122.6(8) . . . . ?
C4AA N02W C3AA C10 65.0(10) . . . . ?
C3AA N02W C05K C25 7.0(11) . . . . ?
C3AA N02W C4AA O015 -171.3(7) . . . . ?
C3AA N02W C4AA C01V 6.0(10) . . . . ?
C3AA C03S C04P C2AA -0.9(11) . . . . ?
C3AA C10 C8BA Br1 -178.0(5) . . . . ?
C3AA C10 C8BA C2AA -5.8(10) . . . . ?
C8BA C2AA N12 C2BA 131.7(9) . . . . ?
C13 N00L C032 C029 164.9(6) . . . . ?
C13 N00L C032 C02K -19.7(10) . . . . ?
C13 N00L C03D C03W 112.2(7) . . . . ?
C13 C026 C02H C03B -177.6(6) . . . . ?
C14 N00O C016 C01B 170.2(5) . . . . ?
C14 N00O C016 C024 -12.7(8) . . . . ?
C14 N00O C04Y C1CA 84.8(7) . . . . ?
C18 C03K C03R C03C 3.6(9) . . . . ?
C18 C03K C04D O01P 53.8(9) . . . . ?
C18 C03K C04D N02P -129.6(7) . . . . ?
C23 N038 C24 O00M 21.8(13) . . . . ?
C23 N038 C24 C01K -157.3(8) . . . . ?
C28 N00S C01N C01H -22.1(9) . . . . ?
C28 N00S C01N C031 151.9(6) . . . . ?
C28 N00S C02U O00V 9.2(11) . . . . ?
C28 N00S C02U C052 -170.5(6) . . . . ?
C5AA C04R C4DA C11 173.5(7) . . . . ?
C0BA C02Q C9AA C036 2.9(9) . . . . ?
C0BA C04U C052 C02U -177.3(6) . . . . ?
C0BA C04U C052 C036 0.2(10) . . . . ?
C6BA N00H C01Y C02X 169.2(6) . . . . ?
C6BA N00H C01Y C4BA -10.4(9) . . . . ?
C6BA N00H C03H C04K 89.5(8) . . . . ?
C6BA C03F C03N C03X -175.2(6) . . . . ?
N1BA C01E C02Q C0BA 70.5(9) . . . . ?
N1BA C01E C02Q C9AA -116.2(8) . . . . ?
N1BA C06D C9CA C05W -82.9(13) . . . . ?
N1BA C0FA C4CA C7CA 163.9(8) . . . . ?
N1BA C0FA C5CA Br06 10.0(13) . . . . ?
N1BA C0FA C5CA C6CA -158.3(10) . . . . ?
C9AA C02Q C0BA C04U -4.6(10) . . . . ?
C9AA C036 C052 C02U 175.4(6) . . . . ?
C9AA C036 C052 C04U -1.9(10) . . . . ?
C7AA C03V C04F C8AA -171.4(7) . . . . ?
C3BA N00Y C035 C039 -15.7(10) . . . . ?
C3BA N00Y C035 C048 166.6(7) . . . . ?
C3BA N00Y C04L C04S 111.1(7) . . . . ?
C3BA C01Q C02R C00U 172.0(6) . . . . ?
C3BA C01Q C02R C039 -13.7(9) . . . . ?
C3BA C01Q C02V C01U -171.9(6) . . . . ?
C4BA C01G C03F C03N 175.8(5) . . . . ?
C4BA C01G C03F C6BA -9.7(8) . . . . ?
C4BA C01G C03I C01L -175.5(6) . . . . ?
C4BA C01Y C02X C039 -15.3(9) . . . . ?
N12 C2AA C8BA Br1 3.3(9) . . . . ?
N12 C2AA C8BA C10 -168.7(6) . . . . ?
N12 C2BA C5DA C054 56.5(14) . . . . ?
C19 C05N C1DA C7BA -166.3(8) . . . . ?
C19 C05U C29 N02Y 67.7(11) . . . . ?
C26 C7BA C1DA C05N 156.8(8) . . . . ?
C27 C03J C04K C03H -92.6(9) . . . . ?
C0FA C4CA C7CA Br08 -177.1(7) . . . . ?
C0FA C4CA C7CA C8CA -3.5(14) . . . . ?
C29 N02Y C04V O00F 13.5(9) . . . . ?
C29 N02Y C04V C03Q -168.4(6) . . . . ?
C29 C05U C19 C05N -92.6(11) . . . . ?
C4CA C0FA C5CA Br06 179.5(7) . . . . ?
C4CA C0FA C5CA C6CA 11.3(14) . . . . ?
C4CA C7CA C8CA C6CA 8.4(15) . . . . ?
C4CA C7CA C8CA N0DA -169.6(10) . . . . ?
C3CA C05O C05P C8DA 8.0(16) . . . . ?
C3CA N06H C2DA C4EA -19.7(17) . . . . ?
C1CA C0CA C9BA C06E 158.2(7) . . . . ?
C9BA C06E C20 C1EA 162.9(11) . . . . ?
C9BA C0CA C1CA C04Y -89.0(10) . . . . ?
C2CA C04T C8DA N058 -168.3(10) . . . . ?
C2CA C04T C8DA C05P 17.3(15) . . . . ?
C20 C06E C9BA C0CA -171.1(8) . . . . ?
C5CA C0FA C4CA C7CA -6.2(13) . . . . ?
C5CA C6CA C8CA C7CA -3.6(16) . . . . ?
C5CA C6CA C8CA N0DA 174.6(11) . . . . ?
C1DA C05N C19 C05U 165.3(8) . . . . ?
C1DA C7BA C26 C22 -91.0(10) . . . . ?
C9CA C05W C3EA C40 176.1(10) . . . . ?
C9CA C06D N1BA C01E -124.1(10) . . . . ?
C9CA C06D N1BA C0FA 44.1(13) . . . . ?
C8CA C6CA C5CA Br06 -174.1(8) . . . . ?
C8CA C6CA C5CA C0FA -6.4(17) . . . . ?
C8CA N0DA C36 C3FA -46(2) . . . . ?
C4DA C04R C5AA C0EA 168.6(7) . . . . ?
C3DA C060 C4 N00R 64.5(9) . . . . ?
C2DA N06H C3CA C05O 82.2(13) . . . . ?
C2DA N06H C3CA C2CA -82.6(11) . . . . ?
C8DA C04T C2CA C3CA -8.5(15) . . . . ?
C8DA N058 C9EA C8EA -42.6(17) . . . . ?
C3EA C05W C9CA C06D 175.9(11) . . . . ?
C7EA C05B C6EA C5EA -67(2) . . . . ?
C9EA N058 C8DA C04T 143.5(12) . . . . ?
C9EA N058 C8DA C05P -42.6(15) . . . . ?
C6EA C05B C7EA C8EA -56.1(18) . . . . ?
C6EA C5EA C4EA C2DA -172.4(16) . . . . ?
C4EA C5EA C6EA C05B 176.8(14) . . . . ?
C43 C7FA C99 C37 -90.1(19) . . . . ?
C47 C6FA C37 C99 90(3) . . . . ?
C3FA C4FA C40 C3EA -107.2(16) . . . . ?
C4FA C3FA C36 N0DA -51.0(17) . . . . ?
C36 N0DA C8CA C6CA -41.7(18) . . . . ?
C36 N0DA C8CA C7CA 136.3(14) . . . . ?
C36 C3FA C4FA C40 165.6(11) . . . . ?
C6FA C37 C99 C7FA 10(4) . . . . ?
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 -0.500 -0.236 -0.268 2002.1 482.5 ?
2 0.811 0.550 0.331 14.6 0.0 ?
