#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:45:24 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126565.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_7126565
loop_
_publ_author_name
'Gao, Zeng'
'Qian, Jinlong'
'Yang, Huameng'
'Hang, Xiao-Chun'
'Zhang, Jinlong'
'Jiang, Gaoxi'
_publ_section_title
;
 Chiral Brønsted acid-catalyzed dynamic kinetic resolution of
 atropisomeric ortho-formyl naphthamides.
;
_journal_issue                   53
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7265
_journal_page_last               7268
_journal_paper_doi               10.1039/d0cc02380a
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H28 Br N3 O'
_chemical_formula_sum            'C28 H28 Br N3 O'
_chemical_formula_weight         502.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc255jjf
_audit_creation_date             2020-05-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-05-08 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.897(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3631(6)
_cell_length_b                   20.5225(9)
_cell_length_c                   11.9630(5)
_cell_measurement_reflns_used    8352
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.77
_cell_volume                     2465.6(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.805
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_Laue_measured_fraction_full 0.805
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17123
_diffrn_reflns_point_group_measured_fraction_full 0.751
_diffrn_reflns_point_group_measured_fraction_max 0.757
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.258
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1927 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.4619.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
;
 Flack x determined using 1781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.087(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         8566
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0618
_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)+(0.0762P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.693
_reflns_Friedel_fraction_max     0.687
_reflns_number_gt                5558
_reflns_number_total             8566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02380a2.cif
_cod_data_source_block           b200427a_0m_a
_cod_depositor_comments
'Adding full bibliography for 7126565--7126566.cif.'
_cod_database_code               7126565
_shelxl_version_number           2014-3
_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   0.728
_shelx_estimated_absorpt_t_min   0.631
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00O(H00O), C00P(H00P), C00T(H00T), C00Z(H00Z), C01C(H01C)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), N00A(H00A), C00F(H00F), N00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00U(H00U), C00V(H00V), C010(H010),
 C012(H012), C015(H015), C016(H016), C018(H018), C019(H019), C01B(H01T),
 C01F(H01F), C01H(H01V), C01I(H01I), C01J(H01J), C01N(H01N), C01Q(H01Q),
 C01R(H01R), C01U(H01U)
2.c Idealised Me refined as rotating group:
 C00X(H00B,H00C,H00D), C01K(H01A,H01B,H01D), C01L(H01W,H01X,H01Y), C01M(H01Z,H,
 HA), C01O(H01E,H01G,H01H), C01P(H01,HB,HC), C01S(H01K,H01L,H01M), C01T(H01O,
 H01P,H01S)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 1.04865(10) 0.27180(4) 0.42336(11) 0.0486(3) Uani 1 1 d . . . . .
Br02 Br 1.30261(11) 0.72850(5) 0.96429(11) 0.0496(3) Uani 1 1 d . . . . .
O003 O 0.6405(7) 0.5623(3) 0.5718(6) 0.0402(15) Uani 1 1 d . . . . .
N004 N 0.5605(8) 0.3321(3) 0.3332(7) 0.0324(16) Uani 1 1 d . . . . .
N005 N 0.8884(8) 0.6715(3) 1.0347(7) 0.0312(16) Uani 1 1 d . . . . .
O006 O 0.7477(7) 0.4458(3) 0.7917(6) 0.0385(15) Uani 1 1 d . . . . .
N007 N 0.5325(8) 0.5517(3) 0.3596(7) 0.0303(16) Uani 1 1 d . . . . .
N008 N 0.8445(8) 0.4584(3) 1.0043(7) 0.0268(15) Uani 1 1 d . . . . .
C009 C 1.0789(10) 0.6941(4) 0.9969(9) 0.035(2) Uani 1 1 d . . . . .
H009 H 1.1192 0.7198 1.0692 0.042 Uiso 1 1 calc R U . . .
N00A N 0.7843(9) 0.5905(4) 0.8294(7) 0.0362(18) Uani 1 1 d . . . . .
H00A H 0.7690 0.5539 0.7899 0.043 Uiso 1 1 calc R U . . .
C00B C 0.9593(10) 0.6648(4) 0.9642(8) 0.0278(18) Uani 1 1 d . . . . .
C00C C 0.6963(9) 0.3387(4) 0.4071(8) 0.0276(18) Uani 1 1 d . . . . .
C00D C 0.4676(9) 0.3577(4) 0.3662(8) 0.0326(19) Uani 1 1 d . . . . .
C00E C 0.4347(10) 0.5054(4) 0.4880(7) 0.0288(18) Uani 1 1 d . . . . .
C00F C 0.4923(11) 0.3024(4) 0.2167(10) 0.039(2) Uani 1 1 d . . . . .
H00F H 0.5303 0.2811 0.1729 0.047 Uiso 1 1 calc R U . . .
C00G C 0.8405(10) 0.4813(4) 1.1183(7) 0.0328(19) Uani 1 1 d . . . . .
H00G H 0.7594 0.5073 1.0914 0.039 Uiso 1 1 calc R U . . .
N00H N 0.6490(9) 0.4167(4) 0.5319(8) 0.0394(19) Uani 1 1 d . . . . .
H00H H 0.6689 0.4548 0.5657 0.047 Uiso 1 1 calc R U . . .
C00I C 1.1390(11) 0.6851(4) 0.9211(9) 0.036(2) Uani 1 1 d . . . . .
C00J C 0.4665(11) 0.5879(5) 0.8441(9) 0.040(2) Uani 1 1 d . . . . .
H00J H 0.4515 0.6326 0.8379 0.048 Uiso 1 1 calc R U . . .
C00K C 1.0827(11) 0.6471(4) 0.8136(9) 0.037(2) Uani 1 1 d . . . . .
H00K H 1.1243 0.6421 0.7630 0.044 Uiso 1 1 calc R U . . .
C00L C 0.3701(11) 0.5472(5) 0.8373(9) 0.046(2) Uani 1 1 d . . . . .
H00L H 0.2892 0.5638 0.8263 0.055 Uiso 1 1 calc R U . . .
C00M C 0.9712(10) 0.3547(5) 0.5661(9) 0.037(2) Uani 1 1 d . . . . .
H00M H 1.0620 0.3588 0.6201 0.045 Uiso 1 1 calc R U . . .
C00N C 0.7901(10) 0.3062(4) 0.3825(8) 0.0304(19) Uani 1 1 d . . . . .
H00N H 0.7616 0.2785 0.3131 0.036 Uiso 1 1 calc R U . . .
C00O C 0.9681(9) 0.4242(4) 1.0220(9) 0.0320(18) Uani 1 1 d . . . . .
H00O H 1.0280 0.4232 1.1132 0.038 Uiso 1 1 calc R U . . .
C00P C 0.6281(10) 0.5944(5) 0.3442(9) 0.040(2) Uani 1 1 d . . . . .
H00P H 0.6001 0.5963 0.2534 0.049 Uiso 1 1 calc R U . . .
C00Q C 0.7633(10) 0.6467(4) 0.9955(8) 0.0309(19) Uani 1 1 d . . . . .
C00R C 0.7411(9) 0.3814(4) 0.5121(8) 0.0289(18) Uani 1 1 d . . . . .
C00S C 0.9247(10) 0.3152(4) 0.4607(9) 0.035(2) Uani 1 1 d . . . . .
C00T C 0.6878(10) 0.6163(4) 0.8665(9) 0.035(2) Uani 1 1 d . . . . .
H00T H 0.6369 0.6508 0.8066 0.042 Uiso 1 1 calc R U . . .
C00U C 0.9308(11) 0.7015(5) 1.1513(9) 0.038(2) Uani 1 1 d . . . . .
H00U H 1.0127 0.7215 1.1995 0.046 Uiso 1 1 calc R U . . .
C00V C 0.3455(11) 0.3431(5) 0.2737(10) 0.045(2) Uani 1 1 d . . . . .
H00V H 0.2656 0.3533 0.2733 0.054 Uiso 1 1 calc R U . . .
C00W C 0.8991(10) 0.6240(4) 0.8571(8) 0.0308(19) Uani 1 1 d . . . . .
C00X C 0.9409(13) 0.3543(5) 0.9794(13) 0.052(3) Uani 1 1 d . . . . .
H00B H 0.8901 0.3527 0.8889 0.078 Uiso 1 1 calc R U . . .
H00C H 0.8915 0.3338 1.0164 0.078 Uiso 1 1 calc R U . . .
H00D H 1.0237 0.3318 1.0056 0.078 Uiso 1 1 calc R U . . .
C00Y C 0.5167(10) 0.4541(4) 0.8628(9) 0.034(2) Uani 1 1 d . . . . .
C00Z C 0.5198(9) 0.3893(4) 0.4954(8) 0.0303(18) Uani 1 1 d . . . . .
H00Z H 0.5300 0.3551 0.5565 0.036 Uiso 1 1 calc R U . . .
C010 C 0.3140(10) 0.3681(6) 0.8450(10) 0.047(3) Uani 1 1 d . . . . .
H010 H 0.2484 0.3399 0.8416 0.056 Uiso 1 1 calc R U . . .
C011 C 0.4231(10) 0.4394(4) 0.4980(8) 0.033(2) Uani 1 1 d . . . . .
C012 C 0.7263(11) 0.6616(4) 1.0872(9) 0.040(2) Uani 1 1 d . . . . .
H012 H 0.6462 0.6504 1.0856 0.048 Uiso 1 1 calc R U . . .
C013 C 0.3929(10) 0.4781(5) 0.8469(8) 0.038(2) Uani 1 1 d . . . . .
C014 C 0.7454(10) 0.4677(4) 0.8882(9) 0.032(2) Uani 1 1 d . . . . .
C015 C 0.5332(10) 0.3843(4) 0.8673(9) 0.039(2) Uani 1 1 d . . . . .
H015 H 0.6130 0.3668 0.8769 0.047 Uiso 1 1 calc R U . . .
C016 C 0.8297(13) 0.6961(5) 1.1820(10) 0.046(3) Uani 1 1 d . . . . .
H016 H 0.8301 0.7129 1.2544 0.055 Uiso 1 1 calc R U . . .
C017 C 0.3414(10) 0.5486(5) 0.4961(8) 0.034(2) Uani 1 1 d . . . . .
C018 C 0.3509(13) 0.6176(5) 0.4893(11) 0.048(3) Uani 1 1 d . . . . .
H018 H 0.4209 0.6362 0.4809 0.057 Uiso 1 1 calc R U . . .
C019 C 0.2950(10) 0.4325(6) 0.8376(9) 0.044(3) Uani 1 1 d . . . . .
H019 H 0.2132 0.4483 0.8258 0.053 Uiso 1 1 calc R U . . .
C01A C 0.5464(10) 0.5396(4) 0.4756(8) 0.032(2) Uani 1 1 d . . . . .
C01B C 0.4359(12) 0.3439(6) 0.8581(11) 0.054(3) Uani 1 1 d . . . . .
H01T H 0.4492 0.2991 0.8604 0.065 Uiso 1 1 calc R U . . .
C01C C 0.4267(11) 0.5227(4) 0.2446(8) 0.038(2) Uani 1 1 d . . . . .
H01C H 0.3753 0.4935 0.2702 0.046 Uiso 1 1 calc R U . . .
C01D C 0.2338(10) 0.5219(5) 0.5128(8) 0.037(2) Uani 1 1 d . . . . .
C01E C 0.5899(10) 0.5637(4) 0.8607(8) 0.0333(19) Uani 1 1 d . . . . .
C01F C 0.3180(10) 0.4142(5) 0.5160(9) 0.038(2) Uani 1 1 d . . . . .
H01F H 0.3122 0.3695 0.5251 0.046 Uiso 1 1 calc R U . . .
C01G C 0.6162(9) 0.4988(4) 0.8727(8) 0.0291(18) Uani 1 1 d . . . . .
C01H C 0.9632(11) 0.6166(4) 0.7829(9) 0.037(2) Uani 1 1 d . . . . .
H01V H 0.9244 0.5905 0.7111 0.044 Uiso 1 1 calc R U . . .
C01I C 0.1411(10) 0.5654(6) 0.5211(9) 0.046(2) Uani 1 1 d . . . . .
H01I H 0.0717 0.5488 0.5332 0.055 Uiso 1 1 calc R U . . .
C01J C 0.8772(10) 0.3887(5) 0.5895(9) 0.040(2) Uani 1 1 d . . . . .
H01J H 0.9070 0.4167 0.6585 0.049 Uiso 1 1 calc R U . . .
C01K C 0.6232(14) 0.6635(5) 0.3864(14) 0.059(3) Uani 1 1 d . . . . .
H01A H 0.6456 0.6636 0.4743 0.089 Uiso 1 1 calc R U . . .
H01B H 0.5352 0.6808 0.3375 0.089 Uiso 1 1 calc R U . . .
H01D H 0.6858 0.6900 0.3740 0.089 Uiso 1 1 calc R U . . .
C01L C 0.9578(12) 0.5246(5) 1.1968(10) 0.047(2) Uani 1 1 d . . . . .
H01W H 1.0384 0.4995 1.2295 0.070 Uiso 1 1 calc R U . . .
H01X H 0.9475 0.5426 1.2658 0.070 Uiso 1 1 calc R U . . .
H01Y H 0.9622 0.5593 1.1451 0.070 Uiso 1 1 calc R U . . .
C01M C 1.0404(10) 0.4605(6) 0.9632(11) 0.047(3) Uani 1 1 d . . . . .
H01Z H 1.1229 0.4389 0.9835 0.070 Uiso 1 1 calc R U . . .
H H 1.0583 0.5042 0.9955 0.070 Uiso 1 1 calc R U . . .
HA H 0.9862 0.4617 0.8730 0.070 Uiso 1 1 calc R U . . .
C01N C 0.2238(11) 0.4546(5) 0.5203(9) 0.043(2) Uani 1 1 d . . . . .
H01N H 0.1528 0.4369 0.5282 0.051 Uiso 1 1 calc R U . . .
C01O C 0.7693(12) 0.5666(8) 0.4077(12) 0.061(3) Uani 1 1 d . . . . .
H01E H 0.8222 0.5886 0.3761 0.091 Uiso 1 1 calc R U . . .
H01G H 0.7662 0.5209 0.3894 0.091 Uiso 1 1 calc R U . . .
H01H H 0.8082 0.5728 0.4975 0.091 Uiso 1 1 calc R U . . .
C01P C 0.8324(13) 0.4237(5) 1.1961(11) 0.053(3) Uani 1 1 d . . . . .
H01 H 0.7528 0.3992 1.1463 0.079 Uiso 1 1 calc R U . . .
HB H 0.8305 0.4397 1.2707 0.079 Uiso 1 1 calc R U . . .
HC H 0.9087 0.3961 1.2202 0.079 Uiso 1 1 calc R U . . .
C01Q C 0.3587(11) 0.3098(5) 0.1769(10) 0.045(2) Uani 1 1 d . . . . .
H01Q H 0.2897 0.2956 0.1006 0.054 Uiso 1 1 calc R U . . .
C01R C 0.1520(13) 0.6313(7) 0.5115(11) 0.059(3) Uani 1 1 d . . . . .
H01R H 0.0894 0.6589 0.5159 0.071 Uiso 1 1 calc R U . . .
C01S C 0.4845(14) 0.4817(6) 0.1749(10) 0.055(3) Uani 1 1 d . . . . .
H01K H 0.4131 0.4633 0.1001 0.083 Uiso 1 1 calc R U . . .
H01L H 0.5379 0.4472 0.2292 0.083 Uiso 1 1 calc R U . . .
H01M H 0.5386 0.5087 0.1519 0.083 Uiso 1 1 calc R U . . .
C01T C 0.3321(14) 0.5748(7) 0.1593(13) 0.064(3) Uani 1 1 d . . . . .
H01O H 0.3821 0.6126 0.1601 0.096 Uiso 1 1 calc R U . . .
H01P H 0.2699 0.5862 0.1893 0.096 Uiso 1 1 calc R U . . .
H01S H 0.2847 0.5583 0.0745 0.096 Uiso 1 1 calc R U . . .
C01U C 0.2542(15) 0.6569(7) 0.4955(12) 0.062(3) Uani 1 1 d . . . . .
H01U H 0.2592 0.7018 0.4884 0.075 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C N004 C00D 123.4(7) . . ?
C00F N004 C00C 128.5(7) . . ?
C00F N004 C00D 108.1(8) . . ?
C00Q N005 C00B 123.2(7) . . ?
C00Q N005 C00U 109.0(7) . . ?
C00U N005 C00B 127.8(8) . . ?
C01A N007 C00P 120.1(8) . . ?
C01A N007 C01C 122.8(7) . . ?
C01C N007 C00P 117.0(6) . . ?
C00G N008 C00O 117.2(7) . . ?
C014 N008 C00G 123.2(7) . . ?
C014 N008 C00O 119.7(6) . . ?
C00B C009 H009 120.5 . . ?
C00B C009 C00I 119.0(8) . . ?
C00I C009 H009 120.5 . . ?
C00T N00A H00A 119.7 . . ?
C00W N00A H00A 119.7 . . ?
C00W N00A C00T 120.6(7) . . ?
C009 C00B N005 123.5(7) . . ?
C009 C00B C00W 121.1(7) . . ?
C00W C00B N005 115.4(8) . . ?
N004 C00C C00N 123.5(7) . . ?
N004 C00C C00R 117.3(7) . . ?
C00N C00C C00R 119.2(8) . . ?
N004 C00D C00Z 117.6(8) . . ?
C00V C00D N004 108.0(7) . . ?
C00V C00D C00Z 134.1(8) . . ?
C011 C00E C017 120.4(8) . . ?
C011 C00E C01A 125.8(7) . . ?
C017 C00E C01A 113.8(7) . . ?
N004 C00F H00F 126.0 . . ?
C01Q C00F N004 108.0(8) . . ?
C01Q C00F H00F 126.0 . . ?
N008 C00G H00G 107.7 . . ?
N008 C00G C01L 111.5(7) . . ?
N008 C00G C01P 110.8(7) . . ?
C01L C00G H00G 107.7 . . ?
C01L C00G C01P 111.3(9) . . ?
C01P C00G H00G 107.7 . . ?
C00R N00H H00H 120.3 . . ?
C00R N00H C00Z 119.4(7) . . ?
C00Z N00H H00H 120.3 . . ?
C009 C00I Br02 118.7(7) . . ?
C009 C00I C00K 122.2(9) . . ?
C00K C00I Br02 119.0(6) . . ?
C00L C00J H00J 119.5 . . ?
C00L C00J C01E 121.0(9) . . ?
C01E C00J H00J 119.5 . . ?
C00I C00K H00K 120.9 . . ?
C00I C00K C01H 118.2(7) . . ?
C01H C00K H00K 120.9 . . ?
C00J C00L H00L 120.2 . . ?
C00J C00L C013 119.7(9) . . ?
C013 C00L H00L 120.2 . . ?
C00S C00M H00M 121.0 . . ?
C00S C00M C01J 118.1(9) . . ?
C01J C00M H00M 121.0 . . ?
C00C C00N H00N 119.9 . . ?
C00S C00N C00C 120.3(7) . . ?
C00S C00N H00N 119.9 . . ?
N008 C00O H00O 106.5 . . ?
N008 C00O C00X 111.7(8) . . ?
N008 C00O C01M 112.6(7) . . ?
C00X C00O H00O 106.5 . . ?
C00X C00O C01M 112.6(8) . . ?
C01M C00O H00O 106.5 . . ?
N007 C00P H00P 106.7 . . ?
N007 C00P C01K 111.8(7) . . ?
N007 C00P C01O 112.3(8) . . ?
C01K C00P H00P 106.7 . . ?
C01K C00P C01O 112.2(10) . . ?
C01O C00P H00P 106.7 . . ?
N005 C00Q C00T 120.5(6) . . ?
N005 C00Q C012 107.4(8) . . ?
C012 C00Q C00T 131.8(9) . . ?
N00H C00R C00C 119.3(8) . . ?
N00H C00R C01J 121.7(7) . . ?
C01J C00R C00C 118.9(7) . . ?
C00M C00S Br01 119.0(7) . . ?
C00M C00S C00N 121.8(8) . . ?
C00N C00S Br01 119.3(6) . . ?
N00A C00T C00Q 108.2(8) . . ?
N00A C00T H00T 108.0 . . ?
N00A C00T C01E 111.2(7) . . ?
C00Q C00T H00T 108.0 . . ?
C00Q C00T C01E 113.2(6) . . ?
C01E C00T H00T 108.0 . . ?
N005 C00U H00U 126.4 . . ?
C016 C00U N005 107.1(9) . . ?
C016 C00U H00U 126.4 . . ?
C00D C00V H00V 125.7 . . ?
C00D C00V C01Q 108.7(9) . . ?
C01Q C00V H00V 125.7 . . ?
N00A C00W C00B 121.3(7) . . ?
N00A C00W C01H 120.8(8) . . ?
C01H C00W C00B 117.9(8) . . ?
C00O C00X H00B 109.5 . . ?
C00O C00X H00C 109.5 . . ?
C00O C00X H00D 109.5 . . ?
H00B C00X H00C 109.5 . . ?
H00B C00X H00D 109.5 . . ?
H00C C00X H00D 109.5 . . ?
C013 C00Y C015 117.0(8) . . ?
C013 C00Y C01G 119.3(8) . . ?
C01G C00Y C015 123.7(9) . . ?
C00D C00Z H00Z 107.8 . . ?
N00H C00Z C00D 109.4(6) . . ?
N00H C00Z H00Z 107.8 . . ?
N00H C00Z C011 112.1(7) . . ?
C011 C00Z C00D 111.6(8) . . ?
C011 C00Z H00Z 107.8 . . ?
C019 C010 H010 120.7 . . ?
C019 C010 C01B 118.5(9) . . ?
C01B C010 H010 120.7 . . ?
C00E C011 C00Z 124.6(8) . . ?
C00E C011 C01F 119.9(8) . . ?
C01F C011 C00Z 115.4(8) . . ?
C00Q C012 H012 126.1 . . ?
C00Q C012 C016 107.8(9) . . ?
C016 C012 H012 126.1 . . ?
C00Y C013 C00L 119.0(9) . . ?
C00Y C013 C019 118.4(9) . . ?
C019 C013 C00L 122.6(10) . . ?
O006 C014 N008 122.7(8) . . ?
O006 C014 C01G 118.1(9) . . ?
N008 C014 C01G 118.8(7) . . ?
C00Y C015 H015 119.3 . . ?
C01B C015 C00Y 121.4(10) . . ?
C01B C015 H015 119.3 . . ?
C00U C016 C012 108.6(8) . . ?
C00U C016 H016 125.7 . . ?
C012 C016 H016 125.7 . . ?
C00E C017 C018 122.5(8) . . ?
C00E C017 C01D 118.9(8) . . ?
C018 C017 C01D 118.6(8) . . ?
C017 C018 H018 120.4 . . ?
C01U C018 C017 119.3(10) . . ?
C01U C018 H018 120.4 . . ?
C010 C019 C013 123.4(9) . . ?
C010 C019 H019 118.3 . . ?
C013 C019 H019 118.3 . . ?
O003 C01A N007 121.5(8) . . ?
O003 C01A C00E 118.8(7) . . ?
N007 C01A C00E 119.2(9) . . ?
C010 C01B H01T 119.4 . . ?
C015 C01B C010 121.2(11) . . ?
C015 C01B H01T 119.4 . . ?
N007 C01C H01C 107.6 . . ?
N007 C01C C01S 111.2(9) . . ?
N007 C01C C01T 110.9(9) . . ?
C01S C01C H01C 107.6 . . ?
C01T C01C H01C 107.6 . . ?
C01T C01C C01S 111.6(8) . . ?
C01I C01D C017 118.6(9) . . ?
C01N C01D C017 119.2(8) . . ?
C01N C01D C01I 122.3(9) . . ?
C00J C01E C00T 114.2(8) . . ?
C01G C01E C00J 121.1(9) . . ?
C01G C01E C00T 124.7(9) . . ?
C011 C01F H01F 119.5 . . ?
C01N C01F C011 121.1(9) . . ?
C01N C01F H01F 119.5 . . ?
C00Y C01G C014 114.9(7) . . ?
C01E C01G C00Y 119.9(8) . . ?
C01E C01G C014 125.1(8) . . ?
C00K C01H C00W 121.5(8) . . ?
C00K C01H H01V 119.2 . . ?
C00W C01H H01V 119.2 . . ?
C01D C01I H01I 119.5 . . ?
C01R C01I C01D 121.1(9) . . ?
C01R C01I H01I 119.5 . . ?
C00M C01J H01J 119.1 . . ?
C00R C01J C00M 121.7(8) . . ?
C00R C01J H01J 119.1 . . ?
C00P C01K H01A 109.5 . . ?
C00P C01K H01B 109.5 . . ?
C00P C01K H01D 109.5 . . ?
H01A C01K H01B 109.5 . . ?
H01A C01K H01D 109.5 . . ?
H01B C01K H01D 109.5 . . ?
C00G C01L H01W 109.5 . . ?
C00G C01L H01X 109.5 . . ?
C00G C01L H01Y 109.5 . . ?
H01W C01L H01X 109.5 . . ?
H01W C01L H01Y 109.5 . . ?
H01X C01L H01Y 109.5 . . ?
C00O C01M H01Z 109.5 . . ?
C00O C01M H 109.5 . . ?
C00O C01M HA 109.5 . . ?
H01Z C01M H 109.5 . . ?
H01Z C01M HA 109.5 . . ?
H C01M HA 109.5 . . ?
C01D C01N H01N 119.7 . . ?
C01F C01N C01D 120.5(9) . . ?
C01F C01N H01N 119.7 . . ?
C00P C01O H01E 109.5 . . ?
C00P C01O H01G 109.5 . . ?
C00P C01O H01H 109.5 . . ?
H01E C01O H01G 109.5 . . ?
H01E C01O H01H 109.5 . . ?
H01G C01O H01H 109.5 . . ?
C00G C01P H01 109.5 . . ?
C00G C01P HB 109.5 . . ?
C00G C01P HC 109.5 . . ?
H01 C01P HB 109.5 . . ?
H01 C01P HC 109.5 . . ?
HB C01P HC 109.5 . . ?
C00F C01Q C00V 107.1(9) . . ?
C00F C01Q H01Q 126.4 . . ?
C00V C01Q H01Q 126.4 . . ?
C01I C01R H01R 119.8 . . ?
C01U C01R C01I 120.5(9) . . ?
C01U C01R H01R 119.8 . . ?
C01C C01S H01K 109.5 . . ?
C01C C01S H01L 109.5 . . ?
C01C C01S H01M 109.5 . . ?
H01K C01S H01L 109.5 . . ?
H01K C01S H01M 109.5 . . ?
H01L C01S H01M 109.5 . . ?
C01C C01T H01O 109.5 . . ?
C01C C01T H01P 109.5 . . ?
C01C C01T H01S 109.5 . . ?
H01O C01T H01P 109.5 . . ?
H01O C01T H01S 109.5 . . ?
H01P C01T H01S 109.5 . . ?
C018 C01U H01U 119.0 . . ?
C01R C01U C018 121.9(12) . . ?
C01R C01U H01U 119.0 . . ?
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 C00S 1.888(8) . ?
Br02 C00I 1.902(10) . ?
O003 C01A 1.239(12) . ?
N004 C00C 1.380(12) . ?
N004 C00D 1.392(11) . ?
N004 C00F 1.380(12) . ?
N005 C00B 1.419(10) . ?
N005 C00Q 1.369(13) . ?
N005 C00U 1.389(11) . ?
O006 C014 1.250(10) . ?
N007 C00P 1.472(11) . ?
N007 C01A 1.344(11) . ?
N007 C01C 1.464(12) . ?
N008 C00G 1.463(9) . ?
N008 C00O 1.495(10) . ?
N008 C014 1.331(13) . ?
C009 H009 0.9300 . ?
C009 C00B 1.366(13) . ?
C009 C00I 1.379(12) . ?
N00A H00A 0.8600 . ?
N00A C00T 1.462(11) . ?
N00A C00W 1.371(12) . ?
C00B C00W 1.410(12) . ?
C00C C00N 1.400(11) . ?
C00C C00R 1.416(11) . ?
C00D C00V 1.343(15) . ?
C00D C00Z 1.517(11) . ?
C00E C011 1.371(12) . ?
C00E C017 1.420(12) . ?
C00E C01A 1.517(12) . ?
C00F H00F 0.9300 . ?
C00F C01Q 1.370(15) . ?
C00G H00G 0.9800 . ?
C00G C01L 1.510(15) . ?
C00G C01P 1.535(12) . ?
N00H H00H 0.8600 . ?
N00H C00R 1.382(11) . ?
N00H C00Z 1.437(12) . ?
C00I C00K 1.380(14) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.349(16) . ?
C00J C01E 1.412(14) . ?
C00K H00K 0.9300 . ?
C00K C01H 1.381(15) . ?
C00L H00L 0.9300 . ?
C00L C013 1.437(14) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.379(13) . ?
C00M C01J 1.409(13) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.382(14) . ?
C00O H00O 0.9800 . ?
C00O C00X 1.505(14) . ?
C00O C01M 1.505(12) . ?
C00P H00P 0.9800 . ?
C00P C01K 1.516(15) . ?
C00P C01O 1.529(16) . ?
C00Q C00T 1.506(13) . ?
C00Q C012 1.380(11) . ?
C00R C01J 1.390(14) . ?
C00T H00T 0.9800 . ?
C00T C01E 1.529(13) . ?
C00U H00U 0.9300 . ?
C00U C016 1.364(14) . ?
C00V H00V 0.9300 . ?
C00V C01Q 1.411(13) . ?
C00W C01H 1.395(11) . ?
C00X H00B 0.9600 . ?
C00X H00C 0.9600 . ?
C00X H00D 0.9600 . ?
C00Y C013 1.416(14) . ?
C00Y C015 1.444(13) . ?
C00Y C01G 1.418(13) . ?
C00Z H00Z 0.9800 . ?
C00Z C011 1.515(12) . ?
C010 H010 0.9300 . ?
C010 C019 1.335(16) . ?
C010 C01B 1.410(16) . ?
C011 C01F 1.407(12) . ?
C012 H012 0.9300 . ?
C012 C016 1.387(16) . ?
C013 C019 1.418(14) . ?
C014 C01G 1.531(12) . ?
C015 H015 0.9300 . ?
C015 C01B 1.345(14) . ?
C016 H016 0.9300 . ?
C017 C018 1.426(14) . ?
C017 C01D 1.436(13) . ?
C018 H018 0.9300 . ?
C018 C01U 1.391(16) . ?
C019 H019 0.9300 . ?
C01B H01T 0.9300 . ?
C01C H01C 0.9800 . ?
C01C C01S 1.533(14) . ?
C01C C01T 1.520(16) . ?
C01D C01I 1.420(14) . ?
C01D C01N 1.392(14) . ?
C01E C01G 1.356(12) . ?
C01F H01F 0.9300 . ?
C01F C01N 1.374(14) . ?
C01H H01V 0.9300 . ?
C01I H01I 0.9300 . ?
C01I C01R 1.367(18) . ?
C01J H01J 0.9300 . ?
C01K H01A 0.9600 . ?
C01K H01B 0.9600 . ?
C01K H01D 0.9600 . ?
C01L H01W 0.9600 . ?
C01L H01X 0.9600 . ?
C01L H01Y 0.9600 . ?
C01M H01Z 0.9600 . ?
C01M H 0.9600 . ?
C01M HA 0.9600 . ?
C01N H01N 0.9300 . ?
C01O H01E 0.9600 . ?
C01O H01G 0.9600 . ?
C01O H01H 0.9600 . ?
C01P H01 0.9600 . ?
C01P HB 0.9600 . ?
C01P HC 0.9600 . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01U 1.367(19) . ?
C01S H01K 0.9600 . ?
C01S H01L 0.9600 . ?
C01S H01M 0.9600 . ?
C01T H01O 0.9600 . ?
C01T H01P 0.9600 . ?
C01T H01S 0.9600 . ?
C01U H01U 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br02 C00I C00K C01H -179.2(7) . . . . ?
N004 C00C C00N C00S -179.9(7) . . . . ?
N004 C00C C00R N00H -3.4(11) . . . . ?
N004 C00C C00R C01J 179.2(8) . . . . ?
N004 C00D C00V C01Q -2.2(11) . . . . ?
N004 C00D C00Z N00H 30.0(10) . . . . ?
N004 C00D C00Z C011 154.7(7) . . . . ?
N004 C00F C01Q C00V -1.8(12) . . . . ?
N005 C00B C00W N00A -3.8(12) . . . . ?
N005 C00B C00W C01H 178.8(7) . . . . ?
N005 C00Q C00T N00A 27.5(11) . . . . ?
N005 C00Q C00T C01E 151.3(8) . . . . ?
N005 C00Q C012 C016 0.6(11) . . . . ?
N005 C00U C016 C012 1.6(11) . . . . ?
O006 C014 C01G C00Y 79.4(9) . . . . ?
O006 C014 C01G C01E -96.5(10) . . . . ?
N008 C014 C01G C00Y -93.2(9) . . . . ?
N008 C014 C01G C01E 90.9(10) . . . . ?
C009 C00B C00W N00A 174.9(8) . . . . ?
C009 C00B C00W C01H -2.4(12) . . . . ?
C009 C00I C00K C01H -1.0(13) . . . . ?
N00A C00T C01E C00J -155.6(8) . . . . ?
N00A C00T C01E C01G 25.8(12) . . . . ?
N00A C00W C01H C00K -176.3(9) . . . . ?
C00B N005 C00Q C00T -6.3(12) . . . . ?
C00B N005 C00Q C012 179.3(7) . . . . ?
C00B N005 C00U C016 179.9(8) . . . . ?
C00B C009 C00I Br02 177.9(7) . . . . ?
C00B C009 C00I C00K -0.3(13) . . . . ?
C00B C00W C01H C00K 1.1(13) . . . . ?
C00C N004 C00D C00V 179.4(8) . . . . ?
C00C N004 C00D C00Z -5.5(12) . . . . ?
C00C N004 C00F C01Q -177.7(9) . . . . ?
C00C C00N C00S Br01 -179.0(6) . . . . ?
C00C C00N C00S C00M 1.4(13) . . . . ?
C00C C00R C01J C00M 0.0(13) . . . . ?
C00D N004 C00C C00N 171.6(8) . . . . ?
C00D N004 C00C C00R -9.1(11) . . . . ?
C00D N004 C00F C01Q 0.5(11) . . . . ?
C00D C00V C01Q C00F 2.5(12) . . . . ?
C00D C00Z C011 C00E -99.9(10) . . . . ?
C00D C00Z C011 C01F 82.2(9) . . . . ?
C00E C011 C01F C01N 1.9(15) . . . . ?
C00E C017 C018 C01U 178.8(10) . . . . ?
C00E C017 C01D C01I 179.8(8) . . . . ?
C00E C017 C01D C01N -0.1(14) . . . . ?
C00F N004 C00C C00N -10.5(13) . . . . ?
C00F N004 C00C C00R 168.8(8) . . . . ?
C00F N004 C00D C00V 1.1(10) . . . . ?
C00F N004 C00D C00Z 176.3(8) . . . . ?
C00G N008 C00O C00X 116.0(9) . . . . ?
C00G N008 C00O C01M -116.2(9) . . . . ?
C00G N008 C014 O006 -177.3(8) . . . . ?
C00G N008 C014 C01G -5.1(11) . . . . ?
N00H C00R C01J C00M -177.3(8) . . . . ?
N00H C00Z C011 C00E 23.3(12) . . . . ?
N00H C00Z C011 C01F -154.6(8) . . . . ?
C00I C009 C00B N005 -179.3(8) . . . . ?
C00I C009 C00B C00W 2.1(13) . . . . ?
C00I C00K C01H C00W 0.6(14) . . . . ?
C00J C00L C013 C00Y -0.4(14) . . . . ?
C00J C00L C013 C019 -178.6(9) . . . . ?
C00J C01E C01G C00Y 2.9(12) . . . . ?
C00J C01E C01G C014 178.7(8) . . . . ?
C00L C00J C01E C00T -180.0(9) . . . . ?
C00L C00J C01E C01G -1.4(14) . . . . ?
C00L C013 C019 C010 179.3(9) . . . . ?
C00N C00C C00R N00H 175.9(7) . . . . ?
C00N C00C C00R C01J -1.5(11) . . . . ?
C00O N008 C00G C01L 54.9(9) . . . . ?
C00O N008 C00G C01P -69.6(10) . . . . ?
C00O N008 C014 O006 3.9(12) . . . . ?
C00O N008 C014 C01G 176.1(7) . . . . ?
C00P N007 C01A O003 -1.7(13) . . . . ?
C00P N007 C01A C00E 169.5(8) . . . . ?
C00P N007 C01C C01S 58.5(10) . . . . ?
C00P N007 C01C C01T -66.4(11) . . . . ?
C00Q N005 C00B C009 174.0(8) . . . . ?
C00Q N005 C00B C00W -7.3(11) . . . . ?
C00Q N005 C00U C016 -1.2(11) . . . . ?
C00Q C00T C01E C00J 82.3(10) . . . . ?
C00Q C00T C01E C01G -96.2(9) . . . . ?
C00Q C012 C016 C00U -1.3(11) . . . . ?
C00R C00C C00N C00S 0.8(11) . . . . ?
C00R N00H C00Z C00D -43.5(11) . . . . ?
C00R N00H C00Z C011 -167.9(7) . . . . ?
C00S C00M C01J C00R 2.1(14) . . . . ?
C00T N00A C00W C00B 29.3(13) . . . . ?
C00T N00A C00W C01H -153.4(8) . . . . ?
C00T C00Q C012 C016 -173.0(10) . . . . ?
C00T C01E C01G C00Y -178.6(8) . . . . ?
C00T C01E C01G C014 -2.8(13) . . . . ?
C00U N005 C00B C009 -7.3(13) . . . . ?
C00U N005 C00B C00W 171.4(9) . . . . ?
C00U N005 C00Q C00T 174.8(8) . . . . ?
C00U N005 C00Q C012 0.4(10) . . . . ?
C00V C00D C00Z N00H -156.4(10) . . . . ?
C00V C00D C00Z C011 -31.8(14) . . . . ?
C00W N00A C00T C00Q -38.9(10) . . . . ?
C00W N00A C00T C01E -163.9(8) . . . . ?
C00Y C013 C019 C010 1.0(14) . . . . ?
C00Y C015 C01B C010 -0.8(17) . . . . ?
C00Z C00D C00V C01Q -176.3(10) . . . . ?
C00Z N00H C00R C00C 32.0(11) . . . . ?
C00Z N00H C00R C01J -150.8(8) . . . . ?
C00Z C011 C01F C01N 179.9(9) . . . . ?
C011 C00E C017 C018 178.5(9) . . . . ?
C011 C00E C017 C01D -1.0(13) . . . . ?
C011 C00E C01A O003 -97.0(11) . . . . ?
C011 C00E C01A N007 91.5(11) . . . . ?
C011 C01F C01N C01D -3.0(15) . . . . ?
C012 C00Q C00T N00A -159.7(9) . . . . ?
C012 C00Q C00T C01E -35.9(14) . . . . ?
C013 C00Y C015 C01B -0.6(14) . . . . ?
C013 C00Y C01G C014 -179.4(8) . . . . ?
C013 C00Y C01G C01E -3.2(13) . . . . ?
C014 N008 C00G C01L -123.9(9) . . . . ?
C014 N008 C00G C01P 111.6(10) . . . . ?
C014 N008 C00O C00X -65.2(10) . . . . ?
C014 N008 C00O C01M 62.7(11) . . . . ?
C015 C00Y C013 C00L -177.8(8) . . . . ?
C015 C00Y C013 C019 0.5(13) . . . . ?
C015 C00Y C01G C014 0.3(12) . . . . ?
C015 C00Y C01G C01E 176.5(8) . . . . ?
C017 C00E C011 C00Z -177.7(8) . . . . ?
C017 C00E C011 C01F 0.1(14) . . . . ?
C017 C00E C01A O003 79.6(10) . . . . ?
C017 C00E C01A N007 -91.9(9) . . . . ?
C017 C018 C01U C01R 1.9(18) . . . . ?
C017 C01D C01I C01R 1.0(15) . . . . ?
C017 C01D C01N C01F 2.1(15) . . . . ?
C018 C017 C01D C01I 0.3(14) . . . . ?
C018 C017 C01D C01N -179.6(9) . . . . ?
C019 C010 C01B C015 2.2(17) . . . . ?
C01A N007 C00P C01K -64.1(12) . . . . ?
C01A N007 C00P C01O 63.1(11) . . . . ?
C01A N007 C01C C01S -119.9(9) . . . . ?
C01A N007 C01C C01T 115.3(9) . . . . ?
C01A C00E C011 C00Z -1.3(14) . . . . ?
C01A C00E C011 C01F 176.5(8) . . . . ?
C01A C00E C017 C018 1.7(13) . . . . ?
C01A C00E C017 C01D -177.8(8) . . . . ?
C01B C010 C019 C013 -2.4(16) . . . . ?
C01C N007 C00P C01K 117.6(10) . . . . ?
C01C N007 C00P C01O -115.3(10) . . . . ?
C01C N007 C01A O003 176.6(9) . . . . ?
C01C N007 C01A C00E -12.2(12) . . . . ?
C01D C017 C018 C01U -1.8(15) . . . . ?
C01D C01I C01R C01U -1.0(17) . . . . ?
C01E C00J C00L C013 0.0(15) . . . . ?
C01G C00Y C013 C00L 1.9(13) . . . . ?
C01G C00Y C013 C019 -179.8(8) . . . . ?
C01G C00Y C015 C01B 179.7(9) . . . . ?
C01I C01D C01N C01F -177.9(9) . . . . ?
C01I C01R C01U C018 -0.6(19) . . . . ?
C01J C00M C00S Br01 177.5(7) . . . . ?
C01J C00M C00S C00N -2.9(13) . . . . ?
C01N C01D C01I C01R -179.0(11) . . . . ?
