#------------------------------------------------------------------------------
#$Date: 2021-05-03 22:20:43 +0300 (Mon, 03 May 2021) $
#$Revision: 264786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518668.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_4518668
loop_
_publ_author_name
'Kong, Lingheng'
'Han, Xi'
'Chen, Haohua'
'Sun, Huaming'
'Lan, Yu'
'Li, Xingwei'
_publ_section_title
;
 Rhodium(II)-Catalyzed Regioselective Remote C--H Alkylation of Protic
 Indoles
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              4929
_journal_page_last               4935
_journal_paper_doi               10.1021/acscatal.1c01052
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H16 Br N O, 0.25(H2 O)'
_chemical_formula_sum            'C24 H16.5 Br N O1.25'
_chemical_formula_weight         418.79
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-31
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                94.461(3)
_cell_angle_beta                 102.259(4)
_cell_angle_gamma                105.750(3)
_cell_formula_units_Z            4
_cell_length_a                   9.7726(9)
_cell_length_b                   12.1642(11)
_cell_length_c                   16.4042(15)
_cell_measurement_reflns_used    9532
_cell_measurement_temperature    153.0
_cell_measurement_theta_max      68.322
_cell_measurement_theta_min      2.785
_cell_volume                     1814.9(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12366
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.773
_diffrn_reflns_theta_min         2.785
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.200
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0905 after correction.
The Ratio of minimum to maximum transmission is 0.7253.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details
;
 Flack x determined using 4630 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.085(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     990
_refine_ls_number_reflns         12366
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1076P)²+11.9152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2410
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    0.874
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                11309
_reflns_number_total             12366
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c01052_si_001.cif
_cod_data_source_block           s_tw
_cod_original_formula_sum        'C24 H16.50 Br N O1.25'
_cod_database_code               4518668
_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   0.447
_shelx_estimated_absorpt_t_min   0.298
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.635(5)
 0.365(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Free rotating group:
 O010(H01B,H01C)
4.b Aromatic/amide H refined with riding coordinates:
 N007(H007), N009(H009), N00B(H00B), C00C(H00C), N00D(H00D), C00F(H00F),
 C00G(H00G), C00L(H00L), C00N(H00N), C00O(H00O), C00Q(H00Q), C00U(H00U),
 C00W(H00W), C00Y(H00Y), C012(H012), C017(H017), C019(H019), C01A(H01A),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R), C01S(H01S), C01U(H01U),
 C01X(H01X), C01Y(H01Y), C020(H020), C023(H023), C024(H024), C025(H025),
 C026(H026), C029(H029), C02B(H02B), C02D(H02D), C02E(H02E), C02F(H02F),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T), C02U(H02U),
 C02V(H02V), C02Y(H02Y), C02Z(H02Z), C031(H031), C033(H033), C35(H35)
4.c Idealised tetrahedral OH refined as rotating group:
 O005(H005), O006(H006), O008(H008), O00E(H00E)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
Br01 Br 0.54851(19) 0.59635(16) -0.41369(11) 0.0475(5) Uani 1 1 d . . . . .
Br02 Br 0.9694(2) 1.26144(16) 0.39398(12) 0.0523(5) Uani 1 1 d . . . . .
Br03 Br 1.7587(2) 0.96591(17) 0.42320(13) 0.0533(5) Uani 1 1 d . . . . .
Br04 Br 0.2715(3) 0.1991(2) -0.42598(14) 0.0754(8) Uani 1 1 d . . . . .
O005 O 1.0759(13) 0.3921(12) 0.1869(9) 0.052(3) Uani 1 1 d . . . . .
H005 H 1.028269 0.356148 0.218618 0.078 Uiso 1 1 calc R U . . .
O006 O 1.0359(13) 0.7391(9) 0.0666(8) 0.039(3) Uani 1 1 d . . . . .
H006 H 0.949155 0.701893 0.041794 0.058 Uiso 1 1 calc R U . . .
N007 N 0.6720(14) 0.9412(12) -0.1707(8) 0.038(3) Uani 1 1 d . . . . .
H007 H 0.723202 1.010290 -0.176936 0.045 Uiso 1 1 calc R U . . .
O008 O -0.0585(13) -0.2636(10) -0.1199(8) 0.045(3) Uani 1 1 d . . . . .
H008 H 0.018744 -0.263676 -0.085719 0.067 Uiso 1 1 calc R U . . .
N009 N 0.8393(13) 0.5162(11) 0.1269(8) 0.030(3) Uani 1 1 d . . . . .
H009 H 0.890791 0.587042 0.124764 0.037 Uiso 1 1 calc R U . . .
C00A C 0.3920(16) -0.0226(12) 0.0900(9) 0.028(3) Uani 1 1 d . . . . .
N00B N 1.1725(14) 0.5512(12) -0.1104(9) 0.038(3) Uani 1 1 d . . . . .
H00B H 1.121641 0.600951 -0.115309 0.046 Uiso 1 1 calc R U . . .
C00C C 1.0806(17) 0.5540(14) -0.4319(8) 0.031(3) Uani 1 1 d . . . . .
H00C H 1.060446 0.572428 -0.487570 0.037 Uiso 1 1 calc R U . . .
N00D N 0.2982(13) 0.1205(10) 0.1272(7) 0.029(3) Uani 1 1 d . . . . .
H00D H 0.245295 0.168869 0.125058 0.035 Uiso 1 1 calc R U . . .
O00E O 0.9287(14) 0.1741(10) -0.1318(9) 0.048(3) Uani 1 1 d . . . . .
H00E H 0.993882 0.215158 -0.090539 0.072 Uiso 1 1 calc R U . . .
C00F C 0.8258(17) 0.4201(14) -0.0172(10) 0.033(3) Uani 1 1 d . . . . .
H00F H 0.882170 0.486499 -0.034897 0.039 Uiso 1 1 calc R U . . .
C00G C 0.083(2) 0.0238(19) -0.3604(11) 0.052(5) Uani 1 1 d . . . . .
H00G H 0.017167 0.015214 -0.413865 0.062 Uiso 1 1 calc R U . . .
C00H C 0.7997(15) 0.4257(12) 0.0629(9) 0.028(3) Uani 1 1 d . . . . .
C00I C 0.4334(15) 0.1843(13) 0.2765(9) 0.030(3) Uani 1 1 d . . . . .
C00J C 1.1598(16) 0.5119(13) -0.2638(9) 0.030(3) Uani 1 1 d . . . . .
C00K C 0.9643(18) 1.1468(15) 0.3064(10) 0.039(4) Uani 1 1 d . . . . .
C00L C 0.7045(18) 0.4382(17) -0.3594(11) 0.045(4) Uani 1 1 d . . . . .
H00L H 0.722074 0.434367 -0.414152 0.054 Uiso 1 1 calc R U . . .
C00M C 0.2895(16) 0.0374(12) 0.0631(9) 0.029(3) Uani 1 1 d . . . . .
C00N C 0.8076(16) 0.9256(13) -0.0263(10) 0.034(3) Uani 1 1 d . . . . .
H00N H 0.877046 0.999922 -0.017292 0.040 Uiso 1 1 calc R U . . .
C00O C 1.2256(16) 0.5580(13) 0.0469(10) 0.033(3) Uani 1 1 d . . . . .
H00O H 1.176379 0.613184 0.057287 0.039 Uiso 1 1 calc R U . . .
C00P C 1.2909(16) 0.5482(14) 0.2026(10) 0.035(3) Uani 1 1 d . . . . .
C00Q C 0.1952(17) 0.0107(13) -0.0188(9) 0.031(3) Uani 1 1 d . . . . .
H00Q H 0.126589 0.051704 -0.036173 0.038 Uiso 1 1 calc R U . . .
C00R C 0.6998(14) 0.8873(12) -0.0996(9) 0.026(3) Uani 1 1 d . . . . .
C00S C 0.4052(15) 0.1147(14) 0.1960(9) 0.031(3) Uani 1 1 d . . . . .
C00T C 0.7923(17) 0.3094(13) -0.1571(10) 0.036(3) Uani 1 1 d . . . . .
C00U C 1.1573(16) 0.9352(14) 0.2629(11) 0.036(4) Uani 1 1 d . . . . .
H00U H 1.234482 0.951597 0.312471 0.043 Uiso 1 1 calc R U . . .
C00V C 1.3903(17) 0.6834(16) 0.3362(11) 0.040(4) Uani 1 1 d . . . . .
C00W C 0.8408(16) 1.0384(14) 0.1693(9) 0.032(3) Uani 1 1 d . . . . .
H00W H 0.764804 1.022899 0.119234 0.039 Uiso 1 1 calc R U . . .
C00X C 1.1790(17) 0.4907(14) 0.2332(10) 0.037(3) Uani 1 1 d . . . . .
C00Y C 0.6025(16) 0.7039(12) -0.0539(9) 0.027(3) Uani 1 1 d . . . . .
H00Y H 0.534863 0.628815 -0.062883 0.032 Uiso 1 1 calc R U . . .
C00Z C 1.2304(16) 0.5204(14) -0.0351(11) 0.035(3) Uani 1 1 d . . . . .
O010 O 1.0513(17) 0.2311(13) 0.0398(11) 0.071(5) Uani 1 1 d G . . . .
H01B H 1.064998 0.272042 0.088268 0.107 Uiso 1 1 d G U . . .
H01C H 1.072268 0.168382 0.052309 0.107 Uiso 1 1 d G U . . .
C011 C 0.9418(15) 0.9744(14) 0.1778(10) 0.031(3) Uani 1 1 d . . . . .
C012 C 0.849(2) 0.686(2) 0.4187(13) 0.057(6) Uani 1 1 d . . . . .
H012 H 0.861369 0.733974 0.470205 0.068 Uiso 1 1 calc R U . . .
C013 C 0.7863(16) 0.4799(14) 0.1961(10) 0.034(3) Uani 1 1 d . . . . .
C014 C 0.5934(15) 0.7754(13) -0.1157(10) 0.031(3) Uani 1 1 d . . . . .
C015 C 1.3046(16) 0.4419(14) -0.0527(10) 0.034(3) Uani 1 1 d . . . . .
C016 C 0.4995(16) 0.9048(14) -0.3135(9) 0.032(3) Uani 1 1 d . . . . .
C017 C 1.500(2) 0.7779(18) 0.3875(13) 0.050(5) Uani 1 1 d . . . . .
H017 H 1.497121 0.799991 0.443774 0.060 Uiso 1 1 calc R U . . .
C018 C 0.8119(16) 0.8518(12) 0.0346(9) 0.029(3) Uani 1 1 d . . . . .
C019 C 0.527(3) 1.0191(19) -0.4225(15) 0.064(6) Uani 1 1 d . . . . .
H019 H 0.584316 1.078959 -0.445879 0.077 Uiso 1 1 calc R U . . .
C01A C 0.5877(18) 0.5078(16) -0.2582(10) 0.040(4) Uani 1 1 d . . . . .
H01A H 0.523955 0.549816 -0.245572 0.047 Uiso 1 1 calc R U . . .
C01B C 0.9315(16) 0.8833(13) 0.1142(10) 0.030(3) Uani 1 1 d . . . . .
C01C C 0.8760(17) 0.2424(14) -0.1829(11) 0.038(4) Uani 1 1 d . . . . .
C01D C -0.0236(18) -0.1896(14) -0.1783(11) 0.040(4) Uani 1 1 d . . . . .
C01E C 0.3577(17) 0.2667(14) 0.2874(9) 0.033(3) Uani 1 1 d . . . . .
H01E H 0.289788 0.277860 0.240320 0.040 Uiso 1 1 calc R U . . .
C01F C 0.7103(16) 0.3651(15) 0.1745(10) 0.037(4) Uani 1 1 d . . . . .
H01F H 0.661784 0.317873 0.209433 0.044 Uiso 1 1 calc R U . . .
C01G C 0.911(2) 0.6634(15) 0.2931(10) 0.042(4) Uani 1 1 d . . . . .
H01G H 0.966072 0.689956 0.253336 0.050 Uiso 1 1 calc R U . . .
C01H C 1.6239(18) 0.8045(14) 0.2727(11) 0.041(4) Uani 1 1 d . . . . .
H01H H 1.702531 0.847140 0.251570 0.049 Uiso 1 1 calc R U . . .
C01I C 0.6856(17) 0.2220(14) -0.0447(11) 0.038(4) Uani 1 1 d . . . . .
H01I H 0.645222 0.152384 -0.083278 0.046 Uiso 1 1 calc R U . . .
C01J C 0.7081(15) 0.7413(13) 0.0194(10) 0.031(3) Uani 1 1 d . . . . .
H01J H 0.712254 0.691884 0.061394 0.037 Uiso 1 1 calc R U . . .
C01K C 0.8096(17) 0.5553(14) 0.2745(10) 0.033(3) Uani 1 1 d . . . . .
C01L C 1.2033(15) 0.4947(14) -0.1780(10) 0.034(3) Uani 1 1 d . . . . .
C01M C 1.0355(16) 0.8245(13) 0.1251(10) 0.033(3) Uani 1 1 d . . . . .
C01N C 1.2829(17) 0.4226(14) -0.1419(12) 0.040(4) Uani 1 1 d . . . . .
H01N H 1.316704 0.369746 -0.172034 0.049 Uiso 1 1 calc R U . . .
C01O C 0.4646(17) 0.0299(13) 0.1762(9) 0.032(3) Uani 1 1 d . . . . .
H01O H 0.540128 0.008972 0.212495 0.038 Uiso 1 1 calc R U . . .
C01P C 1.3751(18) 0.3939(15) 0.0155(11) 0.040(4) Uani 1 1 d . . . . .
H01P H 1.421916 0.337056 0.005067 0.048 Uiso 1 1 calc R U . . .
C01Q C 0.7704(15) 0.3199(13) -0.0690(10) 0.033(3) Uani 1 1 d . . . . .
C01R C 0.307(2) 0.867(2) -0.4384(14) 0.061(5) Uani 1 1 d . . . . .
H01R H 0.212526 0.824204 -0.472282 0.073 Uiso 1 1 calc R U . . .
C01S C 0.726(2) 0.5184(16) 0.3314(12) 0.045(4) Uani 1 1 d . . . . .
H01S H 0.652075 0.446306 0.318327 0.054 Uiso 1 1 calc R U . . .
C01T C 0.7604(16) 0.3717(14) -0.2984(10) 0.034(3) Uani 1 1 d . . . . .
C01U C 0.935(2) 0.7329(19) 0.3671(13) 0.052(5) Uani 1 1 d . . . . .
H01U H 1.004923 0.807094 0.381532 0.063 Uiso 1 1 calc R U . . .
C01V C 1.3997(17) 0.6437(16) 0.2521(11) 0.038(4) Uani 1 1 d . . . . .
C01X C 0.6470(17) 0.4448(15) -0.1995(10) 0.039(4) Uani 1 1 d . . . . .
H01X H 0.627695 0.449004 -0.145193 0.047 Uiso 1 1 calc R U . . .
C01Y C 1.0774(17) 0.5911(15) -0.2864(10) 0.039(4) Uani 1 1 d . . . . .
H01Y H 1.052491 0.634034 -0.243922 0.047 Uiso 1 1 calc R U . . .
C01Z C 0.6252(17) 0.5068(15) -0.3357(10) 0.035(3) Uani 1 1 d . . . . .
C020 C 1.1479(18) 0.8508(16) 0.2014(11) 0.043(4) Uani 1 1 d . . . . .
H020 H 1.217074 0.808401 0.209117 0.052 Uiso 1 1 calc R U . . .
C021 C 0.5507(16) 0.8689(13) -0.2303(9) 0.032(3) Uani 1 1 d . . . . .
C022 C 0.7338(17) 0.3759(13) -0.2180(10) 0.033(3) Uani 1 1 d . . . . .
C023 C 0.317(2) 0.1208(16) -0.2666(10) 0.043(4) Uani 1 1 d . . . . .
H023 H 0.410989 0.175575 -0.257287 0.051 Uiso 1 1 calc R U . . .
C024 C 0.3081(17) -0.1386(15) -0.0443(11) 0.038(4) Uani 1 1 d . . . . .
H024 H 0.313282 -0.200793 -0.081129 0.045 Uiso 1 1 calc R U . . .
C025 C 0.8508(19) 1.1239(16) 0.2331(10) 0.042(4) Uani 1 1 d . . . . .
H025 H 0.781678 1.166360 0.227380 0.050 Uiso 1 1 calc R U . . .
C026 C 0.2799(18) 0.0544(15) -0.2053(10) 0.038(4) Uani 1 1 d . . . . .
H026 H 0.347382 0.067445 -0.151947 0.046 Uiso 1 1 calc R U . . .
C027 C 1.2968(17) 0.5106(15) 0.1137(10) 0.036(3) Uani 1 1 d . . . . .
C028 C 0.2074(16) -0.0789(14) -0.0731(10) 0.032(3) Uani 1 1 d . . . . .
C029 C 0.5002(16) 0.7700(13) -0.1963(9) 0.033(3) Uani 1 1 d . . . . .
H029 H 0.415769 0.707577 -0.222755 0.039 Uiso 1 1 calc R U . . .
C02A C 0.7158(16) 0.3280(14) 0.0904(10) 0.033(3) Uani 1 1 d . . . . .
C02B C 1.1666(19) 0.5254(16) 0.3137(13) 0.047(4) Uani 1 1 d . . . . .
H02B H 1.086297 0.483263 0.333622 0.056 Uiso 1 1 calc R U . . .
C02C C 1.0557(17) 1.0000(15) 0.2559(10) 0.038(4) Uani 1 1 d . . . . .
C02D C 0.3594(18) 0.8386(17) -0.3635(9) 0.041(4) Uani 1 1 d . . . . .
H02D H 0.303133 0.774244 -0.343638 0.050 Uiso 1 1 calc R U . . .
C02E C 0.583(2) 0.9922(16) -0.3425(11) 0.051(5) Uani 1 1 d . . . . .
H02E H 0.678477 1.034955 -0.309999 0.061 Uiso 1 1 calc R U . . .
C02F C 0.4006(17) -0.1104(14) 0.0362(11) 0.037(3) Uani 1 1 d . . . . .
H02F H 0.468927 -0.151633 0.053422 0.044 Uiso 1 1 calc R U . . .
C02G C 0.1066(18) -0.1054(15) -0.1599(11) 0.038(4) Uani 1 1 d . . . . .
C02H C 1.0348(17) 0.6050(14) -0.3693(10) 0.036(3) Uani 1 1 d . . . . .
H02H H 0.971561 0.651306 -0.383864 0.043 Uiso 1 1 calc R U . . .
C02I C 0.8457(18) 0.3031(15) -0.3203(11) 0.039(4) Uani 1 1 d . . . . .
H02I H 0.866174 0.301414 -0.374435 0.047 Uiso 1 1 calc R U . . .
C02J C 1.1997(19) 0.4558(17) -0.3269(11) 0.044(4) Uani 1 1 d . . . . .
H02J H 1.255927 0.404215 -0.313406 0.053 Uiso 1 1 calc R U . . .
C02K C -0.094(2) -0.1320(17) -0.3159(12) 0.049(4) Uani 1 1 d . . . . .
H02K H -0.164786 -0.139302 -0.367236 0.058 Uiso 1 1 calc R U . . .
C02L C 0.6590(15) 0.2248(13) 0.0360(10) 0.033(3) Uani 1 1 d . . . . .
H02L H 0.603359 0.157527 0.052995 0.040 Uiso 1 1 calc R U . . .
C02M C 0.214(3) 0.1052(18) -0.3410(15) 0.061(6) Uani 1 1 d . . . . .
C02N C 0.0433(19) -0.0489(16) -0.3003(10) 0.041(4) Uani 1 1 d . . . . .
C02O C 1.0614(17) 1.0870(15) 0.3188(10) 0.040(4) Uani 1 1 d . . . . .
H02O H 1.134294 1.103540 0.370348 0.048 Uiso 1 1 calc R U . . .
C02P C 1.3734(18) 0.4318(15) 0.0957(11) 0.040(4) Uani 1 1 d . . . . .
H02P H 1.425631 0.404192 0.141304 0.048 Uiso 1 1 calc R U . . .
C02Q C 0.3806(18) 0.3315(16) 0.3654(11) 0.043(4) Uani 1 1 d . . . . .
H02Q H 0.326505 0.384493 0.371575 0.052 Uiso 1 1 calc R U . . .
C02R C 0.538(2) 0.1763(15) 0.3461(11) 0.044(4) Uani 1 1 d . . . . .
H02R H 0.594080 0.124644 0.340692 0.053 Uiso 1 1 calc R U . . .
C02S C 1.158(2) 0.4739(17) -0.4116(14) 0.055(5) Uani 1 1 d . . . . .
H02S H 1.182792 0.431971 -0.454845 0.065 Uiso 1 1 calc R U . . .
C02T C -0.126(2) -0.2021(17) -0.2576(12) 0.050(5) Uani 1 1 d . . . . .
H02T H -0.218039 -0.260180 -0.269684 0.060 Uiso 1 1 calc R U . . .
C02U C 1.5213(17) 0.7106(15) 0.2245(11) 0.038(4) Uani 1 1 d . . . . .
H02U H 1.530774 0.688187 0.169678 0.046 Uiso 1 1 calc R U . . .
C02V C 1.2709(18) 0.6213(16) 0.3654(11) 0.042(4) Uani 1 1 d . . . . .
H02V H 1.261161 0.644377 0.420036 0.050 Uiso 1 1 calc R U . . .
C02W C 1.6123(19) 0.8381(18) 0.3546(12) 0.049(4) Uani 1 1 d . . . . .
C02Y C 0.8969(19) 0.2417(14) -0.2662(13) 0.046(5) Uani 1 1 d . . . . .
H02Y H 0.950940 0.193891 -0.283544 0.055 Uiso 1 1 calc R U . . .
C02Z C 0.753(3) 0.5873(19) 0.4070(12) 0.054(5) Uani 1 1 d . . . . .
H02Z H 0.702157 0.562344 0.448782 0.065 Uiso 1 1 calc R U . . .
C030 C 0.1458(18) -0.0311(15) -0.2200(9) 0.037(4) Uani 1 1 d . . . . .
C031 C 0.4836(17) 0.3184(16) 0.4349(10) 0.042(4) Uani 1 1 d . . . . .
H031 H 0.499887 0.360873 0.488951 0.051 Uiso 1 1 calc R U . . .
C033 C 0.561(2) 0.2411(16) 0.4217(10) 0.048(5) Uani 1 1 d . . . . .
H033 H 0.633332 0.233218 0.467703 0.058 Uiso 1 1 calc R U . . .
C35 C 0.392(3) 0.958(2) -0.4645(17) 0.069(6) Uani 1 1 d . U . . .
H35 H 0.352311 0.980931 -0.516340 0.083 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C00X O005 H005 109.5 . . ?
C01M O006 H006 109.5 . . ?
C00R N007 H007 125.2 . . ?
C021 N007 H007 125.2 . . ?
C021 N007 C00R 109.6(13) . . ?
C01D O008 H008 109.5 . . ?
C00H N009 H009 124.8 . . ?
C00H N009 C013 110.4(12) . . ?
C013 N009 H009 124.8 . . ?
C00M C00A C01O 104.9(13) . . ?
C02F C00A C00M 119.5(14) . . ?
C02F C00A C01O 135.6(14) . . ?
C00Z N00B H00B 123.9 . . ?
C00Z N00B C01L 112.2(13) . . ?
C01L N00B H00B 123.9 . . ?
C02H C00C H00C 120.8 . . ?
C02H C00C C02S 118.5(14) . . ?
C02S C00C H00C 120.8 . . ?
C00M N00D H00D 126.1 . . ?
C00M N00D C00S 107.8(12) . . ?
C00S N00D H00D 126.1 . . ?
C01C O00E H00E 109.5 . . ?
C00H C00F H00F 120.5 . . ?
C01Q C00F H00F 120.5 . . ?
C01Q C00F C00H 119.0(14) . . ?
C02M C00G H00G 120.3 . . ?
C02M C00G C02N 119.5(18) . . ?
C02N C00G H00G 120.3 . . ?
N009 C00H C00F 131.2(13) . . ?
N009 C00H C02A 107.3(13) . . ?
C00F C00H C02A 121.5(14) . . ?
C01E C00I C00S 121.1(13) . . ?
C02R C00I C00S 121.9(15) . . ?
C02R C00I C01E 117.0(14) . . ?
C01L C00J C01Y 121.1(14) . . ?
C02J C00J C01L 121.0(15) . . ?
C02J C00J C01Y 117.9(15) . . ?
C025 C00K Br02 117.5(13) . . ?
C02O C00K Br02 119.5(13) . . ?
C02O C00K C025 122.8(16) . . ?
C01T C00L H00L 121.1 . . ?
C01Z C00L H00L 121.1 . . ?
C01Z C00L C01T 117.9(15) . . ?
C00A C00M C00Q 122.2(14) . . ?
N00D C00M C00A 109.8(13) . . ?
N00D C00M C00Q 128.1(14) . . ?
C00R C00N H00N 121.1 . . ?
C00R C00N C018 117.7(13) . . ?
C018 C00N H00N 121.1 . . ?
C00Z C00O H00O 121.3 . . ?
C00Z C00O C027 117.5(14) . . ?
C027 C00O H00O 121.3 . . ?
C00X C00P C01V 120.2(16) . . ?
C00X C00P C027 119.7(15) . . ?
C01V C00P C027 120.1(13) . . ?
C00M C00Q H00Q 121.5 . . ?
C028 C00Q C00M 117.1(14) . . ?
C028 C00Q H00Q 121.5 . . ?
N007 C00R C014 107.4(13) . . ?
C00N C00R N007 129.8(13) . . ?
C00N C00R C014 122.8(13) . . ?
N00D C00S C00I 121.9(14) . . ?
C01O C00S N00D 109.8(13) . . ?
C01O C00S C00I 128.1(14) . . ?
C01C C00T C01Q 122.6(15) . . ?
C01C C00T C022 117.0(15) . . ?
C022 C00T C01Q 120.3(14) . . ?
C020 C00U H00U 118.9 . . ?
C020 C00U C02C 122.2(16) . . ?
C02C C00U H00U 118.9 . . ?
C017 C00V C01V 120.9(15) . . ?
C02V C00V C017 121.3(17) . . ?
C02V C00V C01V 117.7(17) . . ?
C011 C00W H00W 119.6 . . ?
C025 C00W H00W 119.6 . . ?
C025 C00W C011 120.7(15) . . ?
O005 C00X C02B 117.8(15) . . ?
C00P C00X O005 120.7(16) . . ?
C00P C00X C02B 121.4(16) . . ?
C014 C00Y H00Y 120.0 . . ?
C01J C00Y H00Y 120.0 . . ?
C01J C00Y C014 120.1(13) . . ?
N00B C00Z C00O 130.0(14) . . ?
N00B C00Z C015 107.0(14) . . ?
C015 C00Z C00O 122.9(15) . . ?
H01B O010 H01C 104.6 . . ?
C00W C011 C01B 122.0(14) . . ?
C00W C011 C02C 117.9(15) . . ?
C01B C011 C02C 120.0(14) . . ?
C01U C012 H012 115.7 . . ?
C02Z C012 H012 115.7 . . ?
C02Z C012 C01U 129(2) . . ?
N009 C013 C01K 124.1(14) . . ?
C01F C013 N009 107.2(14) . . ?
C01F C013 C01K 128.7(15) . . ?
C00Y C014 C00R 117.7(13) . . ?
C00Y C014 C029 136.8(14) . . ?
C029 C014 C00R 105.5(13) . . ?
C00Z C015 C01N 107.0(14) . . ?
C00Z C015 C01P 119.0(15) . . ?
C01N C015 C01P 133.9(15) . . ?
C02D C016 C021 117.1(14) . . ?
C02E C016 C021 122.2(15) . . ?
C02E C016 C02D 120.6(16) . . ?
C00V C017 H017 120.6 . . ?
C02W C017 C00V 118.8(18) . . ?
C02W C017 H017 120.6 . . ?
C00N C018 C01B 121.5(13) . . ?
C00N C018 C01J 120.0(14) . . ?
C01J C018 C01B 118.4(13) . . ?
C02E C019 H019 120.9 . . ?
C35 C019 H019 120.9 . . ?
C35 C019 C02E 118(2) . . ?
C01X C01A H01A 121.1 . . ?
C01Z C01A H01A 121.1 . . ?
C01Z C01A C01X 117.9(15) . . ?
C011 C01B C018 121.2(13) . . ?
C01M C01B C011 119.6(15) . . ?
C01M C01B C018 119.2(14) . . ?
O00E C01C C00T 120.9(15) . . ?
O00E C01C C02Y 120.0(15) . . ?
C00T C01C C02Y 119.0(17) . . ?
O008 C01D C02T 119.9(15) . . ?
C02G C01D O008 120.2(15) . . ?
C02G C01D C02T 119.9(18) . . ?
C00I C01E H01E 119.2 . . ?
C02Q C01E C00I 121.5(15) . . ?
C02Q C01E H01E 119.2 . . ?
C013 C01F H01F 125.6 . . ?
C013 C01F C02A 108.7(13) . . ?
C02A C01F H01F 125.6 . . ?
C01K C01G H01G 119.3 . . ?
C01U C01G H01G 119.3 . . ?
C01U C01G C01K 121.5(16) . . ?
C02U C01H H01H 120.5 . . ?
C02U C01H C02W 119.0(16) . . ?
C02W C01H H01H 120.5 . . ?
C01Q C01I H01I 119.6 . . ?
C01Q C01I C02L 120.9(15) . . ?
C02L C01I H01I 119.6 . . ?
C00Y C01J C018 121.6(14) . . ?
C00Y C01J H01J 119.2 . . ?
C018 C01J H01J 119.2 . . ?
C01G C01K C013 121.6(14) . . ?
C01G C01K C01S 119.1(16) . . ?
C01S C01K C013 119.3(15) . . ?
N00B C01L C00J 124.5(14) . . ?
N00B C01L C01N 104.7(14) . . ?
C01N C01L C00J 130.8(15) . . ?
O006 C01M C01B 123.2(15) . . ?
O006 C01M C020 116.8(14) . . ?
C01B C01M C020 120.1(16) . . ?
C015 C01N H01N 125.6 . . ?
C01L C01N C015 108.9(14) . . ?
C01L C01N H01N 125.6 . . ?
C00A C01O H01O 126.1 . . ?
C00S C01O C00A 107.8(13) . . ?
C00S C01O H01O 126.1 . . ?
C015 C01P H01P 120.8 . . ?
C02P C01P C015 118.4(14) . . ?
C02P C01P H01P 120.8 . . ?
C00F C01Q C00T 121.3(14) . . ?
C00F C01Q C01I 121.3(15) . . ?
C01I C01Q C00T 117.4(14) . . ?
C02D C01R H01R 121.1 . . ?
C02D C01R C35 118(2) . . ?
C35 C01R H01R 121.1 . . ?
C01K C01S H01S 120.3 . . ?
C02Z C01S C01K 119.3(18) . . ?
C02Z C01S H01S 120.3 . . ?
C022 C01T C00L 121.4(15) . . ?
C022 C01T C02I 119.6(16) . . ?
C02I C01T C00L 119.0(15) . . ?
C012 C01U H01U 122.9 . . ?
C01G C01U C012 114(2) . . ?
C01G C01U H01U 122.9 . . ?
C00P C01V C00V 120.2(14) . . ?
C00P C01V C02U 124.1(16) . . ?
C02U C01V C00V 115.7(16) . . ?
C01A C01X H01X 118.7 . . ?
C01A C01X C022 122.6(15) . . ?
C022 C01X H01X 118.7 . . ?
C00J C01Y H01Y 119.9 . . ?
C02H C01Y C00J 120.2(15) . . ?
C02H C01Y H01Y 119.9 . . ?
C00L C01Z Br01 119.7(12) . . ?
C00L C01Z C01A 122.6(16) . . ?
C01A C01Z Br01 117.5(13) . . ?
C00U C020 C01M 121.0(15) . . ?
C00U C020 H020 119.5 . . ?
C01M C020 H020 119.5 . . ?
N007 C021 C016 120.6(14) . . ?
C029 C021 N007 107.5(13) . . ?
C029 C021 C016 131.9(13) . . ?
C01T C022 C00T 120.7(15) . . ?
C01T C022 C01X 117.3(15) . . ?
C01X C022 C00T 121.9(15) . . ?
C026 C023 H023 121.0 . . ?
C02M C023 H023 121.0 . . ?
C02M C023 C026 118.0(18) . . ?
C028 C024 H024 118.8 . . ?
C02F C024 H024 118.8 . . ?
C02F C024 C028 122.5(15) . . ?
C00K C025 H025 120.4 . . ?
C00W C025 C00K 119.1(16) . . ?
C00W C025 H025 120.4 . . ?
C023 C026 H026 119.2 . . ?
C023 C026 C030 121.6(16) . . ?
C030 C026 H026 119.2 . . ?
C00O C027 C00P 118.5(14) . . ?
C02P C027 C00O 119.4(15) . . ?
C02P C027 C00P 122.0(14) . . ?
C00Q C028 C024 119.5(14) . . ?
C00Q C028 C02G 116.1(14) . . ?
C024 C028 C02G 124.4(14) . . ?
C014 C029 H029 125.1 . . ?
C021 C029 C014 109.9(13) . . ?
C021 C029 H029 125.1 . . ?
C00H C02A C01F 106.3(14) . . ?
C02L C02A C00H 118.9(14) . . ?
C02L C02A C01F 134.8(14) . . ?
C00X C02B H02B 119.6 . . ?
C00X C02B C02V 120.9(15) . . ?
C02V C02B H02B 119.6 . . ?
C00U C02C C011 117.0(16) . . ?
C02O C02C C00U 123.6(15) . . ?
C02O C02C C011 119.4(15) . . ?
C016 C02D H02D 120.0 . . ?
C01R C02D C016 120.0(18) . . ?
C01R C02D H02D 120.0 . . ?
C016 C02E C019 118.4(18) . . ?
C016 C02E H02E 120.8 . . ?
C019 C02E H02E 120.8 . . ?
C00A C02F C024 119.2(15) . . ?
C00A C02F H02F 120.4 . . ?
C024 C02F H02F 120.4 . . ?
C01D C02G C028 121.2(15) . . ?
C01D C02G C030 120.9(16) . . ?
C030 C02G C028 117.6(15) . . ?
C00C C02H H02H 119.0 . . ?
C01Y C02H C00C 122.0(15) . . ?
C01Y C02H H02H 119.0 . . ?
C01T C02I H02I 120.0 . . ?
C02Y C02I C01T 120.0(15) . . ?
C02Y C02I H02I 120.0 . . ?
C00J C02J H02J 119.5 . . ?
C00J C02J C02S 121.0(17) . . ?
C02S C02J H02J 119.5 . . ?
C02N C02K H02K 120.0 . . ?
C02T C02K H02K 120.0 . . ?
C02T C02K C02N 120.1(17) . . ?
C01I C02L H02L 120.8 . . ?
C02A C02L C01I 118.5(14) . . ?
C02A C02L H02L 120.8 . . ?
C00G C02M Br04 119.1(17) . . ?
C00G C02M C023 124.0(19) . . ?
C023 C02M Br04 116.7(17) . . ?
C00G C02N C030 117.9(17) . . ?
C02K C02N C00G 121.9(17) . . ?
C02K C02N C030 120.1(17) . . ?
C00K C02O C02C 120.0(15) . . ?
C00K C02O H02O 120.0 . . ?
C02C C02O H02O 120.0 . . ?
C01P C02P C027 122.6(15) . . ?
C01P C02P H02P 118.7 . . ?
C027 C02P H02P 118.7 . . ?
C01E C02Q H02Q 120.1 . . ?
C01E C02Q C031 119.9(17) . . ?
C031 C02Q H02Q 120.1 . . ?
C00I C02R H02R 119.5 . . ?
C033 C02R C00I 120.9(17) . . ?
C033 C02R H02R 119.5 . . ?
C00C C02S C02J 120.0(17) . . ?
C00C C02S H02S 120.0 . . ?
C02J C02S H02S 120.0 . . ?
C01D C02T H02T 119.5 . . ?
C02K C02T C01D 121.0(18) . . ?
C02K C02T H02T 119.5 . . ?
C01H C02U C01V 123.3(17) . . ?
C01H C02U H02U 118.4 . . ?
C01V C02U H02U 118.4 . . ?
C00V C02V H02V 120.2 . . ?
C02B C02V C00V 119.7(16) . . ?
C02B C02V H02V 120.2 . . ?
C017 C02W Br03 118.8(15) . . ?
C017 C02W C01H 122.1(18) . . ?
C01H C02W Br03 119.1(14) . . ?
C01C C02Y H02Y 118.2 . . ?
C02I C02Y C01C 123.7(17) . . ?
C02I C02Y H02Y 118.2 . . ?
C012 C02Z C01S 117.3(19) . . ?
C012 C02Z H02Z 121.4 . . ?
C01S C02Z H02Z 121.4 . . ?
C026 C030 C02G 123.2(14) . . ?
C026 C030 C02N 118.9(16) . . ?
C02G C030 C02N 117.9(16) . . ?
C02Q C031 H031 121.3 . . ?
C033 C031 C02Q 117.4(15) . . ?
C033 C031 H031 121.3 . . ?
C02R C033 C031 123.2(16) . . ?
C02R C033 H033 118.4 . . ?
C031 C033 H033 118.4 . . ?
C019 C35 C01R 125(2) . . ?
C019 C35 H35 117.7 . . ?
C01R C35 H35 117.7 . . ?
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
Br01 C01Z 1.907(16) . ?
Br02 C00K 1.906(17) . ?
Br03 C02W 1.888(19) . ?
Br04 C02M 1.95(2) . ?
O005 H005 0.8400 . ?
O005 C00X 1.38(2) . ?
O006 H006 0.8400 . ?
O006 C01M 1.36(2) . ?
N007 H007 0.8800 . ?
N007 C00R 1.395(19) . ?
N007 C021 1.394(18) . ?
O008 H008 0.8400 . ?
O008 C01D 1.40(2) . ?
N009 H009 0.8800 . ?
N009 C00H 1.37(2) . ?
N009 C013 1.40(2) . ?
C00A C00M 1.41(2) . ?
C00A C01O 1.45(2) . ?
C00A C02F 1.36(2) . ?
N00B H00B 0.8800 . ?
N00B C00Z 1.37(2) . ?
N00B C01L 1.39(2) . ?
C00C H00C 0.9500 . ?
C00C C02H 1.37(2) . ?
C00C C02S 1.41(3) . ?
N00D H00D 0.8800 . ?
N00D C00M 1.37(2) . ?
N00D C00S 1.387(19) . ?
O00E H00E 0.8400 . ?
O00E C01C 1.35(2) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.39(2) . ?
C00F C01Q 1.34(2) . ?
C00G H00G 0.9500 . ?
C00G C02M 1.35(3) . ?
C00G C02N 1.42(3) . ?
C00H C02A 1.41(2) . ?
C00I C00S 1.44(2) . ?
C00I C01E 1.42(2) . ?
C00I C02R 1.39(2) . ?
C00J C01L 1.43(2) . ?
C00J C01Y 1.44(2) . ?
C00J C02J 1.38(2) . ?
C00K C025 1.40(2) . ?
C00K C02O 1.34(3) . ?
C00L H00L 0.9500 . ?
C00L C01T 1.44(3) . ?
C00L C01Z 1.37(3) . ?
C00M C00Q 1.42(2) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.37(2) . ?
C00N C018 1.40(2) . ?
C00O H00O 0.9500 . ?
C00O C00Z 1.40(2) . ?
C00O C027 1.42(2) . ?
C00P C00X 1.35(2) . ?
C00P C01V 1.40(3) . ?
C00P C027 1.51(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C028 1.40(2) . ?
C00R C014 1.44(2) . ?
C00S C01O 1.36(2) . ?
C00T C01C 1.40(2) . ?
C00T C01Q 1.51(2) . ?
C00T C022 1.45(2) . ?
C00U H00U 0.9500 . ?
C00U C020 1.35(3) . ?
C00U C02C 1.42(2) . ?
C00V C017 1.41(3) . ?
C00V C01V 1.46(3) . ?
C00V C02V 1.41(2) . ?
C00W H00W 0.9500 . ?
C00W C011 1.41(2) . ?
C00W C025 1.39(2) . ?
C00X C02B 1.39(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C014 1.39(2) . ?
C00Y C01J 1.36(2) . ?
C00Z C015 1.39(2) . ?
O010 H01B 0.8698 . ?
O010 H01C 0.8700 . ?
C011 C01B 1.43(2) . ?
C011 C02C 1.46(2) . ?
C012 H012 0.9500 . ?
C012 C01U 1.37(3) . ?
C012 C02Z 1.28(3) . ?
C013 C01F 1.37(2) . ?
C013 C01K 1.46(2) . ?
C014 C029 1.42(2) . ?
C015 C01N 1.42(2) . ?
C015 C01P 1.44(2) . ?
C016 C021 1.49(2) . ?
C016 C02D 1.42(2) . ?
C016 C02E 1.34(3) . ?
C017 H017 0.9500 . ?
C017 C02W 1.38(3) . ?
C018 C01B 1.50(2) . ?
C018 C01J 1.41(2) . ?
C019 H019 0.9500 . ?
C019 C02E 1.41(3) . ?
C019 C35 1.33(3) . ?
C01A H01A 0.9500 . ?
C01A C01X 1.40(3) . ?
C01A C01Z 1.40(2) . ?
C01B C01M 1.38(2) . ?
C01C C02Y 1.43(3) . ?
C01D C02G 1.36(2) . ?
C01D C02T 1.43(2) . ?
C01E H01E 0.9500 . ?
C01E C02Q 1.39(2) . ?
C01F H01F 0.9500 . ?
C01F C02A 1.43(2) . ?
C01G H01G 0.9500 . ?
C01G C01K 1.38(2) . ?
C01G C01U 1.36(3) . ?
C01H H01H 0.9500 . ?
C01H C02U 1.35(2) . ?
C01H C02W 1.41(3) . ?
C01I H01I 0.9500 . ?
C01I C01Q 1.39(2) . ?
C01I C02L 1.40(2) . ?
C01J H01J 0.9500 . ?
C01K C01S 1.39(2) . ?
C01L C01N 1.41(2) . ?
C01M C020 1.43(2) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C02P 1.37(2) . ?
C01R H01R 0.9500 . ?
C01R C02D 1.34(3) . ?
C01R C35 1.36(3) . ?
C01S H01S 0.9500 . ?
C01S C02Z 1.37(3) . ?
C01T C022 1.40(2) . ?
C01T C02I 1.41(2) . ?
C01U H01U 0.9500 . ?
C01V C02U 1.43(2) . ?
C01X H01X 0.9500 . ?
C01X C022 1.40(2) . ?
C01Y H01Y 0.9500 . ?
C01Y C02H 1.37(2) . ?
C020 H020 0.9500 . ?
C021 C029 1.38(2) . ?
C023 H023 0.9500 . ?
C023 C026 1.38(2) . ?
C023 C02M 1.37(3) . ?
C024 H024 0.9500 . ?
C024 C028 1.40(2) . ?
C024 C02F 1.39(2) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C030 1.39(2) . ?
C027 C02P 1.42(2) . ?
C028 C02G 1.50(2) . ?
C029 H029 0.9500 . ?
C02A C02L 1.38(2) . ?
C02B H02B 0.9500 . ?
C02B C02V 1.40(3) . ?
C02C C02O 1.40(3) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02F H02F 0.9500 . ?
C02G C030 1.43(2) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02Y 1.31(3) . ?
C02J H02J 0.9500 . ?
C02J C02S 1.41(3) . ?
C02K H02K 0.9500 . ?
C02K C02N 1.40(3) . ?
C02K C02T 1.36(3) . ?
C02L H02L 0.9500 . ?
C02N C030 1.44(2) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02Q C031 1.40(2) . ?
C02R H02R 0.9500 . ?
C02R C033 1.36(2) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02V H02V 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C031 H031 0.9500 . ?
C031 C033 1.39(3) . ?
C033 H033 0.9500 . ?
C35 H35 0.9500 . ?
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 C00K C025 C00W -177.9(12) . . . . ?
Br02 C00K C02O C02C 177.9(12) . . . . ?
O005 C00X C02B C02V 177.1(16) . . . . ?
O006 C01M C020 C00U 179.3(14) . . . . ?
N007 C00R C014 C00Y 178.1(13) . . . . ?
N007 C00R C014 C029 -2.8(15) . . . . ?
N007 C021 C029 C014 -2.8(17) . . . . ?
O008 C01D C02G C028 -8(2) . . . . ?
O008 C01D C02G C030 178.1(14) . . . . ?
O008 C01D C02T C02K -179.2(16) . . . . ?
N009 C00H C02A C01F -1.0(16) . . . . ?
N009 C00H C02A C02L 178.5(13) . . . . ?
N009 C013 C01F C02A 0.3(17) . . . . ?
N009 C013 C01K C01G -13(2) . . . . ?
N009 C013 C01K C01S 165.7(16) . . . . ?
C00A C00M C00Q C028 0(2) . . . . ?
N00B C00Z C015 C01N -2.7(18) . . . . ?
N00B C00Z C015 C01P -179.3(15) . . . . ?
N00B C01L C01N C015 -2.9(17) . . . . ?
N00D C00M C00Q C028 -179.9(14) . . . . ?
N00D C00S C01O C00A -0.2(16) . . . . ?
O00E C01C C02Y C02I 178.1(16) . . . . ?
C00F C00H C02A C01F -179.4(14) . . . . ?
C00F C00H C02A C02L 0(2) . . . . ?
C00G C02N C030 C026 -1(2) . . . . ?
C00G C02N C030 C02G -179.2(15) . . . . ?
C00H N009 C013 C01F -1.0(17) . . . . ?
C00H N009 C013 C01K 180.0(14) . . . . ?
C00H C00F C01Q C00T 178.6(14) . . . . ?
C00H C00F C01Q C01I 1(2) . . . . ?
C00H C02A C02L C01I -1(2) . . . . ?
C00I C00S C01O C00A 174.5(14) . . . . ?
C00I C01E C02Q C031 2(3) . . . . ?
C00I C02R C033 C031 0(3) . . . . ?
C00J C01L C01N C015 176.8(15) . . . . ?
C00J C01Y C02H C00C -7(2) . . . . ?
C00J C02J C02S C00C 3(3) . . . . ?
C00L C01T C022 C00T -179.4(14) . . . . ?
C00L C01T C022 C01X 2(2) . . . . ?
C00L C01T C02I C02Y -179.6(15) . . . . ?
C00M C00A C01O C00S 0.0(16) . . . . ?
C00M C00A C02F C024 0(2) . . . . ?
C00M N00D C00S C00I -174.7(13) . . . . ?
C00M N00D C00S C01O 0.4(16) . . . . ?
C00M C00Q C028 C024 1(2) . . . . ?
C00M C00Q C028 C02G -179.7(13) . . . . ?
C00N C00R C014 C00Y 0(2) . . . . ?
C00N C00R C014 C029 178.6(14) . . . . ?
C00N C018 C01B C011 69.1(19) . . . . ?
C00N C018 C01B C01M -109.5(16) . . . . ?
C00N C018 C01J C00Y 0(2) . . . . ?
C00O C00Z C015 C01N 178.8(15) . . . . ?
C00O C00Z C015 C01P 2(2) . . . . ?
C00O C027 C02P C01P -4(3) . . . . ?
C00P C00X C02B C02V 0(3) . . . . ?
C00P C01V C02U C01H 178.5(15) . . . . ?
C00P C027 C02P C01P 177.5(16) . . . . ?
C00Q C028 C02G C01D -95.0(19) . . . . ?
C00Q C028 C02G C030 78.9(17) . . . . ?
C00R N007 C021 C016 -178.5(12) . . . . ?
C00R N007 C021 C029 1.0(17) . . . . ?
C00R C00N C018 C01B 176.0(13) . . . . ?
C00R C00N C018 C01J 1(2) . . . . ?
C00R C014 C029 C021 3.5(16) . . . . ?
C00S N00D C00M C00A -0.3(16) . . . . ?
C00S N00D C00M C00Q 179.5(14) . . . . ?
C00S C00I C01E C02Q 177.9(15) . . . . ?
C00S C00I C02R C033 -178.8(16) . . . . ?
C00T C01C C02Y C02I 2(2) . . . . ?
C00U C02C C02O C00K 177.9(16) . . . . ?
C00V C017 C02W Br03 179.4(12) . . . . ?
C00V C017 C02W C01H -3(3) . . . . ?
C00V C01V C02U C01H 1(2) . . . . ?
C00W C011 C01B C018 0(2) . . . . ?
C00W C011 C01B C01M 178.8(14) . . . . ?
C00W C011 C02C C00U -179.5(14) . . . . ?
C00W C011 C02C C02O -1(2) . . . . ?
C00X C00P C01V C00V -2(2) . . . . ?
C00X C00P C01V C02U -179.3(15) . . . . ?
C00X C00P C027 C00O 88.6(19) . . . . ?
C00X C00P C027 C02P -92.6(19) . . . . ?
C00X C02B C02V C00V 0(3) . . . . ?
C00Y C014 C029 C021 -177.7(16) . . . . ?
C00Z N00B C01L C00J -178.5(14) . . . . ?
C00Z N00B C01L C01N 1.3(17) . . . . ?
C00Z C00O C027 C00P -178.9(14) . . . . ?
C00Z C00O C027 C02P 2(2) . . . . ?
C00Z C015 C01N C01L 3.6(18) . . . . ?
C00Z C015 C01P C02P -3(2) . . . . ?
C011 C00W C025 C00K 1(2) . . . . ?
C011 C01B C01M O006 -178.0(13) . . . . ?
C011 C01B C01M C020 3(2) . . . . ?
C011 C02C C02O C00K -1(2) . . . . ?
C013 N009 C00H C00F 179.4(15) . . . . ?
C013 N009 C00H C02A 1.3(16) . . . . ?
C013 C01F C02A C00H 0.5(17) . . . . ?
C013 C01F C02A C02L -179.0(16) . . . . ?
C013 C01K C01S C02Z 177.1(17) . . . . ?
C014 C00Y C01J C018 -1(2) . . . . ?
C015 C01P C02P C027 4(3) . . . . ?
C016 C021 C029 C014 176.6(14) . . . . ?
C017 C00V C01V C00P 178.8(15) . . . . ?
C017 C00V C01V C02U -3(2) . . . . ?
C017 C00V C02V C02B -177.8(16) . . . . ?
C018 C00N C00R N007 -178.6(14) . . . . ?
C018 C00N C00R C014 0(2) . . . . ?
C018 C01B C01M O006 1(2) . . . . ?
C018 C01B C01M C020 -178.2(13) . . . . ?
C01A C01X C022 C00T -178.8(15) . . . . ?
C01A C01X C022 C01T 0(2) . . . . ?
C01B C011 C02C C00U 3(2) . . . . ?
C01B C011 C02C C02O -177.9(14) . . . . ?
C01B C018 C01J C00Y -175.5(13) . . . . ?
C01B C01M C020 C00U -2(2) . . . . ?
C01C C00T C01Q C00F 113.6(17) . . . . ?
C01C C00T C01Q C01I -69(2) . . . . ?
C01C C00T C022 C01T 0(2) . . . . ?
C01C C00T C022 C01X 179.2(15) . . . . ?
C01D C02G C030 C026 -178.0(16) . . . . ?
C01D C02G C030 C02N 0(2) . . . . ?
C01E C00I C00S N00D -3(2) . . . . ?
C01E C00I C00S C01O -177.6(15) . . . . ?
C01E C00I C02R C033 3(2) . . . . ?
C01E C02Q C031 C033 1(3) . . . . ?
C01F C013 C01K C01G 167.7(17) . . . . ?
C01F C013 C01K C01S -13(3) . . . . ?
C01F C02A C02L C01I 178.5(16) . . . . ?
C01G C01K C01S C02Z -4(3) . . . . ?
C01J C00Y C014 C00R 1(2) . . . . ?
C01J C00Y C014 C029 -177.7(16) . . . . ?
C01J C018 C01B C011 -115.4(15) . . . . ?
C01J C018 C01B C01M 66.0(18) . . . . ?
C01K C013 C01F C02A 179.3(15) . . . . ?
C01K C01G C01U C012 -1(3) . . . . ?
C01K C01S C02Z C012 4(3) . . . . ?
C01L N00B C00Z C00O 179.3(16) . . . . ?
C01L N00B C00Z C015 0.9(18) . . . . ?
C01L C00J C01Y C02H -179.0(15) . . . . ?
C01L C00J C02J C02S -179.2(16) . . . . ?
C01N C015 C01P C02P -178.9(17) . . . . ?
C01O C00A C00M N00D 0.2(15) . . . . ?
C01O C00A C00M C00Q -179.7(13) . . . . ?
C01O C00A C02F C024 178.7(16) . . . . ?
C01P C015 C01N C01L 179.4(17) . . . . ?
C01Q C00F C00H N009 -178.1(15) . . . . ?
C01Q C00F C00H C02A 0(2) . . . . ?
C01Q C00T C01C O00E 7(2) . . . . ?
C01Q C00T C01C C02Y -177.0(14) . . . . ?
C01Q C00T C022 C01T 176.4(13) . . . . ?
C01Q C00T C022 C01X -5(2) . . . . ?
C01Q C01I C02L C02A 2(2) . . . . ?
C01T C00L C01Z Br01 -180.0(11) . . . . ?
C01T C00L C01Z C01A -5(2) . . . . ?
C01T C02I C02Y C01C -2(3) . . . . ?
C01U C012 C02Z C01S -3(3) . . . . ?
C01U C01G C01K C013 -178.8(16) . . . . ?
C01U C01G C01K C01S 2(3) . . . . ?
C01V C00P C00X O005 -176.0(14) . . . . ?
C01V C00P C00X C02B 1(2) . . . . ?
C01V C00P C027 C00O -90.1(18) . . . . ?
C01V C00P C027 C02P 89(2) . . . . ?
C01V C00V C017 C02W 5(2) . . . . ?
C01V C00V C02V C02B 0(2) . . . . ?
C01X C01A C01Z Br01 -178.2(12) . . . . ?
C01X C01A C01Z C00L 7(2) . . . . ?
C01Y C00J C01L N00B 0(2) . . . . ?
C01Y C00J C01L C01N 179.9(16) . . . . ?
C01Y C00J C02J C02S -1(2) . . . . ?
C01Z C00L C01T C022 1(2) . . . . ?
C01Z C00L C01T C02I -178.2(15) . . . . ?
C01Z C01A C01X C022 -4(2) . . . . ?
C020 C00U C02C C011 -2(2) . . . . ?
C020 C00U C02C C02O 179.2(16) . . . . ?
C021 N007 C00R C00N 179.6(15) . . . . ?
C021 N007 C00R C014 1.2(16) . . . . ?
C021 C016 C02D C01R 179.4(16) . . . . ?
C021 C016 C02E C019 179.0(18) . . . . ?
C022 C00T C01C O00E -177.0(14) . . . . ?
C022 C00T C01C C02Y -1(2) . . . . ?
C022 C00T C01Q C00F -62(2) . . . . ?
C022 C00T C01Q C01I 115.4(16) . . . . ?
C022 C01T C02I C02Y 2(2) . . . . ?
C023 C026 C030 C02G 176.7(16) . . . . ?
C023 C026 C030 C02N -1(2) . . . . ?
C024 C028 C02G C01D 84(2) . . . . ?
C024 C028 C02G C030 -102.1(19) . . . . ?
C025 C00K C02O C02C 2(3) . . . . ?
C025 C00W C011 C01B 178.0(14) . . . . ?
C025 C00W C011 C02C 1(2) . . . . ?
C026 C023 C02M Br04 -179.4(13) . . . . ?
C026 C023 C02M C00G -5(3) . . . . ?
C027 C00O C00Z N00B -179.8(16) . . . . ?
C027 C00O C00Z C015 -2(2) . . . . ?
C027 C00P C00X O005 5(2) . . . . ?
C027 C00P C00X C02B -177.5(15) . . . . ?
C027 C00P C01V C00V 177.0(13) . . . . ?
C027 C00P C01V C02U -1(2) . . . . ?
C028 C024 C02F C00A 1(3) . . . . ?
C028 C02G C030 C026 8(2) . . . . ?
C028 C02G C030 C02N -174.1(13) . . . . ?
C02C C00U C020 C01M 1(3) . . . . ?
C02C C011 C01B C018 177.5(13) . . . . ?
C02C C011 C01B C01M -4(2) . . . . ?
C02D C016 C021 N007 -167.3(14) . . . . ?
C02D C016 C021 C029 13(2) . . . . ?
C02D C016 C02E C019 2(3) . . . . ?
C02D C01R C35 C019 3(4) . . . . ?
C02E C016 C021 N007 16(2) . . . . ?
C02E C016 C021 C029 -163.7(18) . . . . ?
C02E C016 C02D C01R -3(3) . . . . ?
C02E C019 C35 C01R -5(4) . . . . ?
C02F C00A C00M N00D 179.2(13) . . . . ?
C02F C00A C00M C00Q -1(2) . . . . ?
C02F C00A C01O C00S -178.7(17) . . . . ?
C02F C024 C028 C00Q -2(2) . . . . ?
C02F C024 C028 C02G 179.2(16) . . . . ?
C02G C01D C02T C02K 1(3) . . . . ?
C02H C00C C02S C02J -6(3) . . . . ?
C02I C01T C022 C00T -1(2) . . . . ?
C02I C01T C022 C01X -179.4(15) . . . . ?
C02J C00J C01L N00B 177.4(15) . . . . ?
C02J C00J C01L C01N -2(3) . . . . ?
C02J C00J C01Y C02H 3(2) . . . . ?
C02K C02N C030 C026 -178.1(16) . . . . ?
C02K C02N C030 C02G 4(2) . . . . ?
C02L C01I C01Q C00F -2(2) . . . . ?
C02L C01I C01Q C00T -179.5(14) . . . . ?
C02M C00G C02N C02K 177.6(18) . . . . ?
C02M C00G C02N C030 1(3) . . . . ?
C02M C023 C026 C030 4(3) . . . . ?
C02N C00G C02M Br04 176.9(13) . . . . ?
C02N C00G C02M C023 2(3) . . . . ?
C02N C02K C02T C01D 3(3) . . . . ?
C02O C00K C025 C00W -2(3) . . . . ?
C02Q C031 C033 C02R -2(3) . . . . ?
C02R C00I C00S N00D 178.3(15) . . . . ?
C02R C00I C00S C01O 4(2) . . . . ?
C02R C00I C01E C02Q -4(2) . . . . ?
C02S C00C C02H C01Y 8(3) . . . . ?
C02T C01D C02G C028 171.3(15) . . . . ?
C02T C01D C02G C030 -2(2) . . . . ?
C02T C02K C02N C00G 178.2(17) . . . . ?
C02T C02K C02N C030 -5(3) . . . . ?
C02U C01H C02W Br03 177.9(13) . . . . ?
C02U C01H C02W C017 0(3) . . . . ?
C02V C00V C017 C02W -177.9(17) . . . . ?
C02V C00V C01V C00P 1(2) . . . . ?
C02V C00V C01V C02U 178.9(15) . . . . ?
C02W C01H C02U C01V 1(3) . . . . ?
C02Z C012 C01U C01G 1(3) . . . . ?
C35 C019 C02E C016 2(3) . . . . ?
C35 C01R C02D C016 1(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.635(5)
2 0.365(5)
