# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_lf-a719-0
_database_code_depnum_ccdc_archive 'CCDC 2080456'
loop_
_audit_author_name
_audit_author_address
'Fei Li'
;Department of Chemistry, Anhui University, Hefei
China
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H19 Br N2, C6 H14 O'
_chemical_formula_sum            'C92 H33 Br N2 O'
_chemical_formula_weight         1262.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C104H28N3Br1
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1762(2)
_cell_length_b                   23.7457(3)
_cell_length_c                   16.64667(19)
_cell_angle_alpha                90
_cell_angle_beta                 115.1948(15)
_cell_angle_gamma                90
_cell_volume                     5428.24(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.0470
_cell_measurement_theta_min      4.7370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21686
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.043
_diffrn_reflns_theta_min         3.475
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -26.00   1.00    4.00    --  -41.05 -38.00 120.00   57
  2  ω    -58.00  33.00   1.00    4.00    --  -41.05  38.00 -30.00   91
  3  ω   -124.00 -64.00   1.00    4.00    --  -41.05 178.00 -30.00   60
  4  ω     44.00 104.00   1.00    8.00    --   99.68 -94.00 -90.00   60
  5  ω    136.00 172.00   1.00    8.00    --   99.68 125.00 -60.00   36
  6  ω     72.00 175.00   1.00    8.00    --   99.68  30.00 120.00  103
  7  ω     99.00 133.00   1.00    8.00    --   99.68 125.00 -60.00   34
  8  ω     52.00 118.00   1.00    8.00    --   99.68-125.00 150.00   66
  9  ω     35.00 123.00   1.00    8.00    --   99.68 -45.00 -60.00   88
 10  ω    148.00 173.00   1.00    8.00    --   99.68 125.00  90.00   25
 11  ω     32.00  61.00   1.00    8.00    --   99.68 -94.00-150.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0892156000
_diffrn_orient_matrix_UB_12      -0.0189295000
_diffrn_orient_matrix_UB_13      0.0837765000
_diffrn_orient_matrix_UB_21      -0.0300034000
_diffrn_orient_matrix_UB_22      -0.0620008000
_diffrn_orient_matrix_UB_23      -0.0231348000
_diffrn_orient_matrix_UB_31      0.0610363000
_diffrn_orient_matrix_UB_32      -0.0028171000
_diffrn_orient_matrix_UB_33      -0.0538632000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8442
_reflns_number_total             9852
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         9852
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0963
_refine_ls_restrained_S_all      1.082
_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)+(0.1582P)²+13.0782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2625
_refine_ls_wR_factor_ref         0.2733
_refine_special_details          ?
_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. Restrained distances
 C01H-C02F
 1.46 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C01F) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01V) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01Y) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C019(H), C01L(HA)
4.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C00E(H00E), C00G(H00G), C00H(H00H), C00L(H00L), C00O(H00O),
 C00R(H00R), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C012(H012),
 C01A(H01A), C01C(H01C), C01D(H01D), C01K(H01K), C020(H020), C024(H024),
 C027(H027)
4.c Fitted hexagon refined as free rotating group:
 C01X(C00Q,C01G,C02D,C01S,C01M)
4.d Idealised Me refined as rotating group:
 C028(HB,HC,HD), C02A(HE,HF,HG), C02E(HH,HI,HJ), C02M(HK,HL,HM)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.59259(5) 0.58954(3) 0.14475(3) 0.0598(2) Uani 1 1 d . . . . .
O002 O 0.8461(3) 0.52503(15) 0.2978(3) 0.0514(9) Uani 1 1 d . . . . .
N003 N 0.7116(3) 0.57518(18) 0.3583(3) 0.0424(9) Uani 1 1 d . . . . .
H003 H 0.742899 0.564844 0.328209 0.051 Uiso 1 1 calc R . . . .
N4 N 0.7776(3) 0.29510(16) 0.5018(3) 0.0468(10) Uani 1 1 d . . . . .
C005 C 0.6183(3) 0.59510(18) 0.3237(3) 0.0358(9) Uani 1 1 d . . . . .
C006 C 0.8196(3) 0.54017(17) 0.6896(3) 0.0308(8) Uani 1 1 d . . . . .
C007 C 0.5934(3) 0.60718(17) 0.3947(3) 0.0330(8) Uani 1 1 d . . . . .
C008 C 0.7942(3) 0.58734(17) 0.6375(3) 0.0317(8) Uani 1 1 d . . . . .
C009 C 0.6219(3) 0.56725(18) 0.5962(2) 0.0317(8) Uani 1 1 d . . . . .
C00A C 0.6473(3) 0.52014(17) 0.6490(3) 0.0314(8) Uani 1 1 d . . . . .
C00B C 0.5534(4) 0.60563(19) 0.2360(3) 0.0393(10) Uani 1 1 d . . . . .
C00C C 0.7483(3) 0.49410(16) 0.6879(3) 0.0321(8) Uani 1 1 d . . . . .
C00D C 0.8114(4) 0.29919(19) 0.4347(3) 0.0418(10) Uani 1 1 d . . . . .
C00E C 0.7215(3) 0.44080(18) 0.5478(3) 0.0380(9) Uani 1 1 d . . . . .
H00E H 0.693165 0.473307 0.516177 0.046 Uiso 1 1 calc R . . . .
C00F C 0.6769(3) 0.59278(18) 0.4742(3) 0.0349(9) Uani 1 1 d . . . . .
C00G C 0.5007(3) 0.62915(19) 0.3750(3) 0.0391(9) Uani 1 1 d . . . . .
H00G H 0.481172 0.636111 0.419967 0.047 Uiso 1 1 calc R . . . .
C00H C 0.4391(3) 0.6402(2) 0.2876(3) 0.0429(10) Uani 1 1 d . . . . .
H00H H 0.378579 0.656116 0.274743 0.052 Uiso 1 1 calc R . . . .
C00I C 0.7720(3) 0.34468(17) 0.5479(3) 0.0387(9) Uani 1 1 d . . . . .
C00J C 0.6907(3) 0.60058(17) 0.5693(3) 0.0324(8) Uani 1 1 d . . . . .
C00K C 0.7556(3) 0.44068(17) 0.6393(3) 0.0351(9) Uani 1 1 d . . . . .
C00L C 0.7289(3) 0.39330(19) 0.5021(3) 0.0377(9) Uani 1 1 d . . . . .
H00L H 0.704672 0.394184 0.440590 0.045 Uiso 1 1 calc R . . . .
C00M C 0.5415(3) 0.5968(2) 0.6026(3) 0.0428(11) Uani 1 1 d . . . . .
C00N C 0.7343(3) 0.24490(18) 0.5124(3) 0.0359(9) Uani 1 1 d . . . . .
C00O C 0.4640(4) 0.6285(2) 0.2181(3) 0.0444(10) Uani 1 1 d . . . . .
H00O H 0.420272 0.636196 0.159921 0.053 Uiso 1 1 calc R . . . .
C00P C 0.7751(4) 0.48410(18) 0.7872(3) 0.0448(11) Uani 1 1 d . . . . .
C00R C 0.7468(4) 0.5744(2) 0.4486(3) 0.0426(10) Uani 1 1 d . . . . .
H00R H 0.809218 0.563096 0.487263 0.051 Uiso 1 1 calc R . . . .
C00S C 0.5864(4) 0.5128(2) 0.6953(4) 0.0455(11) Uani 1 1 d . . . . .
C00T C 0.7672(4) 0.6541(2) 1.0320(3) 0.0524(13) Uani 1 1 d . . . . .
C00U C 0.9027(3) 0.5462(2) 0.7744(3) 0.0443(11) Uani 1 1 d . . . . .
C00V C 0.7718(4) 0.1930(2) 0.5031(3) 0.0467(11) Uani 1 1 d . . . . .
H00V H 0.826351 0.191812 0.491178 0.056 Uiso 1 1 calc R . . . .
C00W C 0.6528(4) 0.2459(2) 0.5301(3) 0.0488(11) Uani 1 1 d . . . . .
H00W H 0.626324 0.279970 0.536488 0.059 Uiso 1 1 calc R . . . .
C00X C 0.8530(4) 0.6365(2) 0.6739(3) 0.0485(12) Uani 1 1 d . . . . .
C00Y C 0.7992(4) 0.3920(2) 0.6850(3) 0.0466(11) Uani 1 1 d . . . . .
H00Y H 0.822965 0.391245 0.746522 0.056 Uiso 1 1 calc R . . . .
C00Z C 0.8081(5) 0.3442(2) 0.6401(3) 0.0520(13) Uani 1 1 d . . . . .
H00Z H 0.838122 0.311993 0.671774 0.062 Uiso 1 1 calc R . . . .
C010 C 0.6672(5) 0.6685(2) 0.9840(3) 0.0541(13) Uani 1 1 d . . . . .
C011 C 0.5565(4) 0.7115(2) 0.8457(4) 0.0545(13) Uani 1 1 d . . . . .
C012 C 0.9009(4) 0.3225(2) 0.4536(4) 0.0537(12) Uani 1 1 d . . . . .
H012 H 0.939272 0.336469 0.510001 0.064 Uiso 1 1 calc R . . . .
C013 C 0.6395(4) 0.7165(2) 0.9297(3) 0.0527(13) Uani 1 1 d . . . . .
C014 C 0.9203(4) 0.6591(3) 1.0215(3) 0.0591(14) Uani 1 1 d . . . . .
C015 C 0.6057(4) 0.6194(2) 0.9480(3) 0.0524(12) Uani 1 1 d . . . . .
C016 C 0.8388(4) 0.6881(2) 1.0261(3) 0.0541(13) Uani 1 1 d . . . . .
C017 C 0.8126(5) 0.7375(2) 0.9706(4) 0.0570(14) Uani 1 1 d . . . . .
C018 C 0.7131(5) 0.7513(2) 0.9228(3) 0.0543(13) Uani 1 1 d . . . . .
C019 C 0.8359(4) 0.4665(2) 0.2750(4) 0.0526(12) Uani 1 1 d . . . . .
H H 0.897380 0.447426 0.311467 0.063 Uiso 1 1 calc R . . . .
C01A C 0.7294(5) 0.1439(2) 0.5113(4) 0.0638(16) Uani 1 1 d . . . . .
H01A H 0.754900 0.109529 0.504449 0.077 Uiso 1 1 calc R . . . .
C01B C 0.8729(5) 0.7453(2) 0.9251(4) 0.0604(15) Uani 1 1 d . . . . .
C01C C 0.7553(4) 0.2777(2) 0.3490(4) 0.0542(12) Uani 1 1 d . . . . .
H01C H 0.694592 0.261824 0.335355 0.065 Uiso 1 1 calc R . . . .
C01D C 0.6113(4) 0.1952(3) 0.5381(4) 0.0647(16) Uani 1 1 d . . . . .
H01D H 0.556395 0.196017 0.549458 0.078 Uiso 1 1 calc R . . . .
C01E C 0.7799(6) 0.5937(3) 1.0320(3) 0.072(2) Uani 1 1 d . . . . .
C01F C 0.5733(6) 0.7438(3) 0.7772(4) 0.080(2) Uani 1 1 d . U . . .
C01H C 0.5174(4) 0.5636(3) 0.8047(4) 0.0617(15) Uani 1 1 d D . . . .
C01I C 0.8398(6) 0.5174(3) 0.9588(5) 0.078(2) Uani 1 1 d . . . . .
C01J C 0.6825(6) 0.7716(2) 0.8336(4) 0.0665(17) Uani 1 1 d . . . . .
C01K C 0.6482(5) 0.1450(3) 0.5299(4) 0.0702(18) Uani 1 1 d . . . . .
H01K H 0.619928 0.111634 0.536634 0.084 Uiso 1 1 calc R . . . .
C01L C 0.9364(4) 0.5503(2) 0.3093(4) 0.0561(13) Uani 1 1 d . . . . .
HA H 0.955993 0.534691 0.264847 0.067 Uiso 1 1 calc R . . . .
C01N C 0.4743(4) 0.6432(3) 0.7145(4) 0.0623(15) Uani 1 1 d . . . . .
C01O C 0.7123(6) 0.4817(2) 0.8216(5) 0.0662(17) Uani 1 1 d . . . . .
C01P C 0.7472(6) 0.5016(3) 0.9250(6) 0.082(2) Uani 1 1 d . . . . .
C01Q C 0.9860(4) 0.6135(3) 0.9067(5) 0.0690(17) Uani 1 1 d . . . . .
C01R C 0.9413(4) 0.6941(3) 0.8171(5) 0.0682(17) Uani 1 1 d . . . . .
C01T C 0.9195(6) 0.6018(3) 1.0219(4) 0.079(2) Uani 1 1 d . . . . .
C01U C 0.5819(5) 0.5252(3) 0.8448(6) 0.082(2) Uani 1 1 d . . . . .
C01V C 0.8775(6) 0.5098(3) 0.8430(4) 0.095(3) Uani 1 1 d . U . . .
C01W C 0.5109(4) 0.5623(4) 0.6634(5) 0.089(3) Uani 1 1 d . . . . .
C01X C 0.6020(2) 0.68700(17) 0.5981(2) 0.0670(18) Uani 1 1 d . . . . .
C00Q C 0.6825(3) 0.66387(13) 0.5909(2) 0.0449(11) Uani 1 1 d G . . . .
C01G C 0.7741(2) 0.68740(17) 0.6376(3) 0.087(2) Uani 1 1 d G U . . .
C02D C 0.7854(3) 0.73405(17) 0.6916(3) 0.085(2) Uani 1 1 d G . . . .
C01S C 0.7049(4) 0.75717(13) 0.6988(3) 0.085(2) Uani 1 1 d G . . . .
C01M C 0.6132(3) 0.73365(17) 0.6520(3) 0.081(2) Uani 1 1 d G . . . .
C01Y C 0.6711(7) 0.5679(3) 0.9747(5) 0.083(2) Uani 1 1 d . U . . .
C01Z C 0.5362(6) 0.6525(3) 0.6018(4) 0.073(2) Uani 1 1 d . . . . .
C020 C 0.7902(6) 0.2802(3) 0.2864(5) 0.080(2) Uani 1 1 d . . . . .
H020 H 0.752794 0.266341 0.229737 0.096 Uiso 1 1 calc R . . . .
C021 C 0.8725(7) 0.7331(4) 0.7736(7) 0.106(3) Uani 1 1 d . . . . .
C022 C 0.8317(7) 0.7647(3) 0.8408(5) 0.077(2) Uani 1 1 d . . . . .
C023 C 0.4967(4) 0.6803(3) 0.6693(5) 0.073(2) Uani 1 1 d . . . . .
C024 C 0.9336(6) 0.3248(3) 0.3866(6) 0.077(2) Uani 1 1 d . . . . .
H024 H 0.993155 0.341809 0.398649 0.092 Uiso 1 1 calc R . . . .
C025 C 0.9603(5) 0.5742(4) 0.9506(6) 0.098(3) Uani 1 1 d . . . . .
C026 C 0.6199(7) 0.4941(3) 0.7772(4) 0.078(2) Uani 1 1 d . . . . .
C027 C 0.8814(7) 0.3033(3) 0.3058(6) 0.087(2) Uani 1 1 d . . . . .
H027 H 0.905711 0.303788 0.263157 0.104 Uiso 1 1 calc R . . . .
C028 C 0.9163(6) 0.6121(3) 0.2915(6) 0.084(2) Uani 1 1 d . . . . .
HB H 0.865481 0.617328 0.232850 0.125 Uiso 1 1 calc GR . . . .
HC H 0.974332 0.630811 0.295967 0.125 Uiso 1 1 calc GR . . . .
HD H 0.896265 0.627787 0.334246 0.125 Uiso 1 1 calc GR . . . .
C029 C 0.6611(7) 0.5233(3) 0.9221(5) 0.083(2) Uani 1 1 d . . . . .
C02A C 0.8149(7) 0.4587(4) 0.1792(5) 0.088(2) Uani 1 1 d . . . . .
HE H 0.750952 0.472803 0.142512 0.132 Uiso 1 1 calc GR . . . .
HF H 0.818022 0.419388 0.167217 0.132 Uiso 1 1 calc GR . . . .
HG H 0.862182 0.478950 0.166386 0.132 Uiso 1 1 calc GR . . . .
C02B C 0.9028(6) 0.5256(3) 0.9254(4) 0.082(2) Uani 1 1 d . . . . .
C02C C 0.7400(8) 0.7760(3) 0.7937(6) 0.081(2) Uani 1 1 d . . . . .
C02E C 1.0145(5) 0.5387(4) 0.3992(7) 0.096(3) Uani 1 1 d . . . . .
HH H 0.991733 0.548119 0.443184 0.144 Uiso 1 1 calc GR . . . .
HI H 1.070763 0.561035 0.408441 0.144 Uiso 1 1 calc GR . . . .
HJ H 1.031450 0.499513 0.403935 0.144 Uiso 1 1 calc GR . . . .
C02F C 0.5294(5) 0.6177(5) 0.8664(4) 0.092(3) Uani 1 1 d D . . . .
C02G C 0.9518(5) 0.5952(3) 0.8022(7) 0.084(3) Uani 1 1 d . . . . .
C02H C 0.8543(7) 0.5696(4) 1.0233(4) 0.082(2) Uani 1 1 d . . . . .
C02I C 0.9273(5) 0.6384(5) 0.7543(5) 0.087(3) Uani 1 1 d . . . . .
C02J C 0.4791(5) 0.5850(3) 0.7189(5) 0.0686(17) Uani 1 1 d . . . . .
C02K C 0.5026(6) 0.6622(3) 0.8136(6) 0.080(2) Uani 1 1 d . . . . .
C02L C 0.9464(6) 0.6952(5) 0.9557(7) 0.112(3) Uani 1 1 d . U . . .
C02M C 0.7585(7) 0.4431(3) 0.2975(8) 0.100(3) Uani 1 1 d . . . . .
HK H 0.777313 0.447200 0.360076 0.150 Uiso 1 1 calc GR . . . .
HL H 0.749447 0.403867 0.282035 0.150 Uiso 1 1 calc GR . . . .
HM H 0.698719 0.462978 0.265088 0.150 Uiso 1 1 calc GR . . . .
C02N C 0.9744(5) 0.6719(4) 0.9003(6) 0.088(2) Uani 1 1 d . . . . .
C02P C 0.5503(6) 0.7297(3) 0.6944(5) 0.080(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C00B 1.891(4) . ?
O002 C019 1.432(6) . ?
O002 C01L 1.432(6) . ?
N003 H003 0.8600 . ?
N003 C005 1.366(6) . ?
N003 C00R 1.364(6) . ?
N4 C00D 1.417(6) . ?
N4 C00I 1.428(5) . ?
N4 C00N 1.408(6) . ?
C005 C007 1.414(6) . ?
C005 C00B 1.393(6) . ?
C006 C008 1.367(6) . ?
C006 C00C 1.531(6) . ?
C006 C00U 1.446(6) . ?
C007 C00F 1.430(6) . ?
C007 C00G 1.403(6) . ?
C008 C00J 1.529(6) . ?
C008 C00X 1.437(6) . ?
C009 C00A 1.373(6) . ?
C009 C00J 1.521(6) . ?
C009 C00M 1.450(6) . ?
C00A C00C 1.518(6) . ?
C00A C00S 1.444(6) . ?
C00B C00O 1.372(7) . ?
C00C C00K 1.534(5) . ?
C00C C00P 1.543(6) . ?
C00D C012 1.374(7) . ?
C00D C01C 1.410(7) . ?
C00E H00E 0.9300 . ?
C00E C00K 1.385(6) . ?
C00E C00L 1.390(6) . ?
C00F C00J 1.518(5) . ?
C00F C00R 1.371(6) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.378(6) . ?
C00H H00H 0.9300 . ?
C00H C00O 1.389(7) . ?
C00I C00L 1.385(7) . ?
C00I C00Z 1.392(7) . ?
C00J C00Q 1.562(5) . ?
C00K C00Y 1.386(6) . ?
C00L H00L 0.9300 . ?
C00M C01W 1.518(10) . ?
C00M C01Z 1.325(8) . ?
C00N C00V 1.393(6) . ?
C00N C00W 1.388(6) . ?
C00O H00O 0.9300 . ?
C00P C01O 1.305(8) . ?
C00P C01V 1.555(11) . ?
C00R H00R 0.9300 . ?
C00S C01W 1.567(11) . ?
C00S C026 1.313(9) . ?
C00T C010 1.424(8) . ?
C00T C016 1.389(9) . ?
C00T C01E 1.448(8) . ?
C00U C01V 1.604(11) . ?
C00U C02G 1.351(9) . ?
C00V H00V 0.9300 . ?
C00V C01A 1.368(8) . ?
C00W H00W 0.9300 . ?
C00W C01D 1.390(8) . ?
C00X C01G 1.625(7) . ?
C00X C02I 1.334(9) . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.398(7) . ?
C00Z H00Z 0.9300 . ?
C010 C013 1.403(8) . ?
C010 C015 1.454(8) . ?
C011 C013 1.435(8) . ?
C011 C01F 1.483(10) . ?
C011 C02K 1.397(10) . ?
C012 H012 0.9300 . ?
C012 C024 1.401(9) . ?
C013 C018 1.433(9) . ?
C014 C016 1.447(8) . ?
C014 C01T 1.360(10) . ?
C014 C02L 1.568(14) . ?
C015 C01Y 1.517(10) . ?
C015 C02F 1.360(9) . ?
C016 C017 1.440(8) . ?
C017 C018 1.413(9) . ?
C017 C01B 1.427(9) . ?
C018 C01J 1.437(8) . ?
C019 H 0.9800 . ?
C019 C02A 1.500(10) . ?
C019 C02M 1.485(9) . ?
C01A H01A 0.9300 . ?
C01A C01K 1.393(10) . ?
C01B C022 1.350(10) . ?
C01B C02L 1.560(13) . ?
C01C H01C 0.9300 . ?
C01C C020 1.356(9) . ?
C01D H01D 0.9300 . ?
C01D C01K 1.350(10) . ?
C01E C01Y 1.634(12) . ?
C01E C02H 1.328(11) . ?
C01F C01J 1.655(12) . ?
C01F C02P 1.313(9) . ?
C01H C01U 1.296(10) . ?
C01H C02F 1.604(10) . ?
C01H C02J 1.389(10) . ?
C01I C01P 1.326(11) . ?
C01I C02B 1.309(12) . ?
C01I C02H 1.592(12) . ?
C01J C02C 1.307(10) . ?
C01K H01K 0.9300 . ?
C01L HA 0.9800 . ?
C01L C028 1.504(9) . ?
C01L C02E 1.486(10) . ?
C01N C023 1.295(10) . ?
C01N C02J 1.384(10) . ?
C01N C02K 1.583(11) . ?
C01O C01P 1.641(12) . ?
C01O C026 1.310(11) . ?
C01P C029 1.387(12) . ?
C01Q C025 1.342(12) . ?
C01Q C02G 1.648(12) . ?
C01Q C02N 1.397(12) . ?
C01R C021 1.353(12) . ?
C01R C02I 1.642(12) . ?
C01R C02N 1.361(12) . ?
C01T C025 1.688(14) . ?
C01T C02H 1.259(12) . ?
C01U C026 1.643(12) . ?
C01U C029 1.337(12) . ?
C01V C02B 1.312(9) . ?
C01W C02J 1.326(10) . ?
C01X C00Q 1.3900 . ?
C01X C01M 1.3900 . ?
C01X C01Z 1.312(9) . ?
C00Q C01G 1.3900 . ?
C01G C02D 1.3900 . ?
C02D C01S 1.3900 . ?
C02D C021 1.441(11) . ?
C01S C01M 1.3900 . ?
C01S C02C 1.505(9) . ?
C01M C02P 1.412(9) . ?
C01Y C029 1.340(10) . ?
C01Z C023 1.622(11) . ?
C020 H020 0.9300 . ?
C020 C027 1.392(12) . ?
C021 C022 1.670(14) . ?
C022 C02C 1.302(12) . ?
C023 C02P 1.387(11) . ?
C024 H024 0.9300 . ?
C024 C027 1.338(12) . ?
C025 C02B 1.398(12) . ?
C027 H027 0.9300 . ?
C028 HB 0.9600 . ?
C028 HC 0.9600 . ?
C028 HD 0.9600 . ?
C02A HE 0.9600 . ?
C02A HF 0.9600 . ?
C02A HG 0.9600 . ?
C02E HH 0.9600 . ?
C02E HI 0.9600 . ?
C02E HJ 0.9600 . ?
C02F C02K 1.323(12) . ?
C02G C02I 1.255(12) . ?
C02L C02N 1.292(13) . ?
C02M HK 0.9600 . ?
C02M HL 0.9600 . ?
C02M HM 0.9600 . ?

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
C019 O002 C01L 115.6(4) . . ?
C005 N003 H003 125.7 . . ?
C00R N003 H003 125.7 . . ?
C00R N003 C005 108.6(4) . . ?
C00D N4 C00I 119.4(4) . . ?
C00N N4 C00D 120.1(4) . . ?
C00N N4 C00I 119.5(4) . . ?
N003 C005 C007 108.4(4) . . ?
N003 C005 C00B 130.3(4) . . ?
C00B C005 C007 121.2(4) . . ?
C008 C006 C00C 124.6(4) . . ?
C008 C006 C00U 115.5(4) . . ?
C00U C006 C00C 113.9(4) . . ?
C005 C007 C00F 106.1(4) . . ?
C00G C007 C005 118.6(4) . . ?
C00G C007 C00F 135.3(4) . . ?
C006 C008 C00J 124.2(4) . . ?
C006 C008 C00X 116.2(4) . . ?
C00X C008 C00J 113.8(4) . . ?
C00A C009 C00J 124.9(3) . . ?
C00A C009 C00M 111.2(4) . . ?
C00M C009 C00J 118.3(4) . . ?
C009 C00A C00C 124.2(4) . . ?
C009 C00A C00S 111.8(4) . . ?
C00S C00A C00C 118.9(4) . . ?
C005 C00B Br01 118.8(4) . . ?
C00O C00B Br01 121.8(3) . . ?
C00O C00B C005 119.4(4) . . ?
C006 C00C C00K 113.0(3) . . ?
C006 C00C C00P 103.2(3) . . ?
C00A C00C C006 107.1(3) . . ?
C00A C00C C00K 113.5(3) . . ?
C00A C00C C00P 106.1(3) . . ?
C00K C00C C00P 113.1(3) . . ?
C012 C00D N4 120.1(5) . . ?
C012 C00D C01C 119.3(5) . . ?
C01C C00D N4 120.5(5) . . ?
C00K C00E H00E 119.3 . . ?
C00K C00E C00L 121.3(4) . . ?
C00L C00E H00E 119.3 . . ?
C007 C00F C00J 127.6(4) . . ?
C00R C00F C007 106.7(4) . . ?
C00R C00F C00J 125.6(4) . . ?
C007 C00G H00G 120.7 . . ?
C00H C00G C007 118.7(4) . . ?
C00H C00G H00G 120.7 . . ?
C00G C00H H00H 118.7 . . ?
C00G C00H C00O 122.6(5) . . ?
C00O C00H H00H 118.7 . . ?
C00L C00I N4 120.9(4) . . ?
C00L C00I C00Z 119.1(4) . . ?
C00Z C00I N4 120.0(4) . . ?
C008 C00J C00Q 100.6(3) . . ?
C009 C00J C008 106.9(3) . . ?
C009 C00J C00Q 107.5(3) . . ?
C00F C00J C008 113.0(3) . . ?
C00F C00J C009 115.9(4) . . ?
C00F C00J C00Q 111.6(3) . . ?
C00E C00K C00C 120.1(4) . . ?
C00E C00K C00Y 118.2(4) . . ?
C00Y C00K C00C 121.6(4) . . ?
C00E C00L H00L 119.8 . . ?
C00I C00L C00E 120.3(4) . . ?
C00I C00L H00L 119.8 . . ?
C009 C00M C01W 107.1(5) . . ?
C01Z C00M C009 122.0(6) . . ?
C01Z C00M C01W 120.8(6) . . ?
C00V C00N N4 120.0(4) . . ?
C00W C00N N4 121.2(4) . . ?
C00W C00N C00V 118.8(4) . . ?
C00B C00O C00H 119.6(4) . . ?
C00B C00O H00O 120.2 . . ?
C00H C00O H00O 120.2 . . ?
C00C C00P C01V 108.7(5) . . ?
C01O C00P C00C 124.6(6) . . ?
C01O C00P C01V 119.0(5) . . ?
N003 C00R C00F 110.2(4) . . ?
N003 C00R H00R 124.9 . . ?
C00F C00R H00R 124.9 . . ?
C00A C00S C01W 105.7(5) . . ?
C026 C00S C00A 122.8(6) . . ?
C026 C00S C01W 120.7(6) . . ?
C010 C00T C01E 110.3(6) . . ?
C016 C00T C010 120.0(5) . . ?
C016 C00T C01E 117.9(6) . . ?
C006 C00U C01V 105.5(5) . . ?
C02G C00U C006 123.0(6) . . ?
C02G C00U C01V 119.0(6) . . ?
C00N C00V H00V 119.6 . . ?
C01A C00V C00N 120.8(5) . . ?
C01A C00V H00V 119.6 . . ?
C00N C00W H00W 120.4 . . ?
C00N C00W C01D 119.1(5) . . ?
C01D C00W H00W 120.4 . . ?
C008 C00X C01G 102.7(4) . . ?
C02I C00X C008 123.9(6) . . ?
C02I C00X C01G 121.5(6) . . ?
C00K C00Y H00Y 119.5 . . ?
C00K C00Y C00Z 121.1(4) . . ?
C00Z C00Y H00Y 119.5 . . ?
C00I C00Z C00Y 120.0(4) . . ?
C00I C00Z H00Z 120.0 . . ?
C00Y C00Z H00Z 120.0 . . ?
C00T C010 C015 112.5(5) . . ?
C013 C010 C00T 120.8(6) . . ?
C013 C010 C015 115.0(5) . . ?
C013 C011 C01F 109.8(6) . . ?
C02K C011 C013 124.8(6) . . ?
C02K C011 C01F 113.8(6) . . ?
C00D C012 H012 120.5 . . ?
C00D C012 C024 119.0(6) . . ?
C024 C012 H012 120.5 . . ?
C010 C013 C011 117.3(5) . . ?
C010 C013 C018 119.4(5) . . ?
C018 C013 C011 111.1(5) . . ?
C016 C014 C02L 104.7(6) . . ?
C01T C014 C016 117.7(7) . . ?
C01T C014 C02L 123.7(7) . . ?
C010 C015 C01Y 107.5(5) . . ?
C02F C015 C010 124.1(7) . . ?
C02F C015 C01Y 116.2(6) . . ?
C00T C016 C014 116.1(5) . . ?
C00T C016 C017 120.5(5) . . ?
C017 C016 C014 111.2(6) . . ?
C018 C017 C016 119.1(6) . . ?
C018 C017 C01B 116.4(5) . . ?
C01B C017 C016 112.5(5) . . ?
C013 C018 C01J 110.8(6) . . ?
C017 C018 C013 120.2(5) . . ?
C017 C018 C01J 117.2(6) . . ?
O002 C019 H 108.5 . . ?
O002 C019 C02A 110.6(5) . . ?
O002 C019 C02M 107.7(5) . . ?
C02A C019 H 108.5 . . ?
C02M C019 H 108.5 . . ?
C02M C019 C02A 112.9(7) . . ?
C00V C01A H01A 119.9 . . ?
C00V C01A C01K 120.3(6) . . ?
C01K C01A H01A 119.9 . . ?
C017 C01B C02L 105.0(7) . . ?
C022 C01B C017 118.5(7) . . ?
C022 C01B C02L 123.4(7) . . ?
C00D C01C H01C 120.1 . . ?
C020 C01C C00D 119.8(6) . . ?
C020 C01C H01C 120.1 . . ?
C00W C01D H01D 119.0 . . ?
C01K C01D C00W 122.1(6) . . ?
C01K C01D H01D 119.0 . . ?
C00T C01E C01Y 105.7(6) . . ?
C02H C01E C00T 123.1(8) . . ?
C02H C01E C01Y 118.0(7) . . ?
C011 C01F C01J 103.2(5) . . ?
C02P C01F C011 128.2(8) . . ?
C02P C01F C01J 116.9(8) . . ?
C01U C01H C02F 112.2(7) . . ?
C01U C01H C02J 132.9(7) . . ?
C02J C01H C02F 104.5(6) . . ?
C01P C01I C02H 108.9(8) . . ?
C02B C01I C01P 134.0(8) . . ?
C02B C01I C02H 104.8(7) . . ?
C018 C01J C01F 105.0(6) . . ?
C02C C01J C018 124.1(8) . . ?
C02C C01J C01F 117.9(6) . . ?
C01A C01K H01K 120.5 . . ?
C01D C01K C01A 118.9(5) . . ?
C01D C01K H01K 120.5 . . ?
O002 C01L HA 108.8 . . ?
O002 C01L C028 106.3(5) . . ?
O002 C01L C02E 111.4(6) . . ?
C028 C01L HA 108.8 . . ?
C02E C01L HA 108.8 . . ?
C02E C01L C028 112.8(6) . . ?
C023 C01N C02J 133.5(7) . . ?
C023 C01N C02K 113.0(7) . . ?
C02J C01N C02K 104.2(6) . . ?
C00P C01O C01P 118.5(7) . . ?
C00P C01O C026 123.3(7) . . ?
C026 C01O C01P 108.4(5) . . ?
C01I C01P C01O 109.7(7) . . ?
C01I C01P C029 136.2(9) . . ?
C029 C01P C01O 101.1(7) . . ?
C025 C01Q C02G 110.9(7) . . ?
C025 C01Q C02N 132.5(8) . . ?
C02N C01Q C02G 102.0(7) . . ?
C021 C01R C02I 110.4(7) . . ?
C021 C01R C02N 132.5(8) . . ?
C02N C01R C02I 103.2(7) . . ?
C014 C01T C025 112.2(8) . . ?
C02H C01T C014 128.1(8) . . ?
C02H C01T C025 107.6(6) . . ?
C01H C01U C026 111.8(7) . . ?
C01H C01U C029 133.8(9) . . ?
C029 C01U C026 102.1(6) . . ?
C00P C01V C00U 105.5(4) . . ?
C02B C01V C00P 120.7(9) . . ?
C02B C01V C00U 122.5(8) . . ?
C00M C01W C00S 104.1(4) . . ?
C02J C01W C00M 123.3(8) . . ?
C02J C01W C00S 119.9(8) . . ?
C00Q C01X C01M 120.0 . . ?
C01Z C01X C00Q 118.1(4) . . ?
C01Z C01X C01M 110.7(4) . . ?
C01X C00Q C00J 124.0(3) . . ?
C01X C00Q C01G 120.0 . . ?
C01G C00Q C00J 110.9(3) . . ?
C00Q C01G C00X 108.2(3) . . ?
C02D C01G C00X 119.0(3) . . ?
C02D C01G C00Q 120.0 . . ?
C01G C02D C01S 120.0 . . ?
C01G C02D C021 114.2(5) . . ?
C01S C02D C021 114.2(6) . . ?
C02D C01S C02C 106.1(5) . . ?
C01M C01S C02D 120.0 . . ?
C01M C01S C02C 122.0(5) . . ?
C01X C01M C02P 110.3(4) . . ?
C01S C01M C01X 120.0 . . ?
C01S C01M C02P 118.4(4) . . ?
C015 C01Y C01E 103.9(5) . . ?
C029 C01Y C015 124.5(8) . . ?
C029 C01Y C01E 118.8(8) . . ?
C00M C01Z C023 115.9(6) . . ?
C01X C01Z C00M 125.5(7) . . ?
C01X C01Z C023 106.9(5) . . ?
C01C C020 H020 119.6 . . ?
C01C C020 C027 120.9(7) . . ?
C027 C020 H020 119.6 . . ?
C01R C021 C02D 134.9(9) . . ?
C01R C021 C022 111.8(8) . . ?
C02D C021 C022 100.1(8) . . ?
C01B C022 C021 113.7(8) . . ?
C02C C022 C01B 126.9(8) . . ?
C02C C022 C021 107.2(6) . . ?
C01N C023 C01Z 113.1(6) . . ?
C01N C023 C02P 131.7(8) . . ?
C02P C023 C01Z 102.2(6) . . ?
C012 C024 H024 119.1 . . ?
C027 C024 C012 121.7(7) . . ?
C027 C024 H024 119.1 . . ?
C01Q C025 C01T 113.0(7) . . ?
C01Q C025 C02B 134.4(9) . . ?
C02B C025 C01T 99.4(8) . . ?
C00S C026 C01U 117.7(7) . . ?
C01O C026 C00S 120.7(7) . . ?
C01O C026 C01U 108.6(6) . . ?
C020 C027 H027 120.4 . . ?
C024 C027 C020 119.3(6) . . ?
C024 C027 H027 120.4 . . ?
C01L C028 HB 109.5 . . ?
C01L C028 HC 109.5 . . ?
C01L C028 HD 109.5 . . ?
HB C028 HC 109.5 . . ?
HB C028 HD 109.5 . . ?
HC C028 HD 109.5 . . ?
C01U C029 C01P 119.6(7) . . ?
C01U C029 C01Y 114.0(9) . . ?
C01Y C029 C01P 115.4(9) . . ?
C019 C02A HE 109.5 . . ?
C019 C02A HF 109.5 . . ?
C019 C02A HG 109.5 . . ?
HE C02A HF 109.5 . . ?
HE C02A HG 109.5 . . ?
HF C02A HG 109.5 . . ?
C01I C02B C01V 117.4(9) . . ?
C01I C02B C025 118.0(8) . . ?
C01V C02B C025 114.7(10) . . ?
C01J C02C C01S 119.7(8) . . ?
C022 C02C C01J 116.7(8) . . ?
C022 C02C C01S 112.4(6) . . ?
C01L C02E HH 109.5 . . ?
C01L C02E HI 109.5 . . ?
C01L C02E HJ 109.5 . . ?
HH C02E HI 109.5 . . ?
HH C02E HJ 109.5 . . ?
HI C02E HJ 109.5 . . ?
C015 C02F C01H 118.6(7) . . ?
C02K C02F C015 121.9(9) . . ?
C02K C02F C01H 107.1(6) . . ?
C00U C02G C01Q 117.9(8) . . ?
C02I C02G C00U 121.0(8) . . ?
C02I C02G C01Q 109.3(7) . . ?
C01E C02H C01I 121.9(8) . . ?
C01T C02H C01E 116.8(8) . . ?
C01T C02H C01I 110.1(7) . . ?
C00X C02I C01R 119.4(8) . . ?
C02G C02I C00X 120.3(9) . . ?
C02G C02I C01R 109.3(7) . . ?
C01N C02J C01H 114.1(6) . . ?
C01W C02J C01H 116.8(8) . . ?
C01W C02J C01N 113.4(7) . . ?
C011 C02K C01N 119.5(6) . . ?
C02F C02K C011 116.8(8) . . ?
C02F C02K C01N 109.6(6) . . ?
C01B C02L C014 106.7(7) . . ?
C02N C02L C014 121.5(9) . . ?
C02N C02L C01B 120.0(10) . . ?
C019 C02M HK 109.5 . . ?
C019 C02M HL 109.5 . . ?
C019 C02M HM 109.5 . . ?
HK C02M HL 109.5 . . ?
HK C02M HM 109.5 . . ?
HL C02M HM 109.5 . . ?
C01R C02N C01Q 116.2(7) . . ?
C02L C02N C01Q 116.1(10) . . ?
C02L C02N C01R 118.0(10) . . ?
C01F C02P C01M 125.0(8) . . ?
C01F C02P C023 113.1(8) . . ?
C023 C02P C01M 109.8(6) . . ?

_olex2_date_sample_data_collection 2021-01-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.081
_oxdiff_exptl_absorpt_empirical_full_min 0.471
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2080463'
loop_
_audit_author_name
_audit_author_address
'Fei Li'
;Department of Chemistry, Anhui University, Hefei
China
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H28 Br N3'
_chemical_formula_sum            'C104 H28 Br N3'
_chemical_formula_weight         1399.20
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1196(10)
_cell_length_b                   17.4041(17)
_cell_length_c                   17.8966(15)
_cell_angle_alpha                95.025(7)
_cell_angle_beta                 99.017(6)
_cell_angle_gamma                100.517(7)
_cell_volume                     3939.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17660
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.72
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29646
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.359
_diffrn_reflns_theta_min         6.201
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10850
_reflns_number_total             13723
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         13723
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.1089
_refine_ls_restrained_S_all      1.214
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.2920
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C36-C1F
 1.5 with sigma of 0.02
 Br01-C01K \\sim Br-C01K
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C1F) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C3AA) = Uanis(C00C)
Uanis(C7) = Uanis(C003)
4. Others
 Sof(Br)=1-FVAR(1)
 Sof(Br01)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), N00H(H00H), C00J(H00J), C00M(H00M), C00Q(H00Q), C00V(H00V),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C013(H013), C016(H016), C017(H017),
 C018(H018), C01I(H01I), C01L(H01L), C01N(H01N), C01R(H01R), C01S(H01S),
 C01W(H01W), C020(H020), C02B(H02B), C02C(H02C), C02D(H02D), C02I(H02I),
 C02M(H02M), C02P(H02P), C02R(H02R), C02S(H02S)
5.b Fitted hexagon refined as free rotating group:
 C00C(C00B,C41,C58,C3BA,C60), C31(C2,C019,C012,C01A,C9BA), C7AA(C6AA,C1AA,C9,
 C8AA,C4), C1BA(C0BA,C2BA,C0AA,C24,C27), C5BA(C8BA,C45,C01C,C40,C9AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.2300(3) 0.61112(17) 0.2286(3) 0.053(2) Uani 0.50(5) 1 d D . P A 1
N002 N 0.6943(3) 0.1745(2) 0.0598(2) 0.0414(8) Uani 1 1 d . . . . .
C003 C 0.6998(4) 0.2801(3) -0.0051(4) 0.0517(9) Uani 1 1 d . . . . .
C004 C 0.7116(3) 0.2552(2) 0.0679(3) 0.0353(8) Uani 1 1 d . . . . .
C005 C 0.6776(3) 0.2137(2) -0.0592(3) 0.0354(9) Uani 1 1 d . . . . .
C006 C 0.6716(3) 0.1463(2) -0.0171(3) 0.0349(9) Uani 1 1 d . . . . .
C00D C 0.7036(4) 0.1286(2) 0.1208(3) 0.0404(9) Uani 1 1 d . . . . .
C00E C 0.7428(3) 0.4144(3) 0.0555(3) 0.0401(9) Uani 1 1 d . . . . .
C00G C 0.7169(3) 0.3629(2) -0.0100(3) 0.0363(9) Uani 1 1 d . . . . .
H00G H 0.710519 0.381587 -0.057286 0.044 Uiso 1 1 calc R . . . .
N00H N 0.6029(5) 0.4625(3) 0.3134(3) 0.0648(13) Uani 1 1 d . . . . .
H00H H 0.617289 0.429179 0.344248 0.078 Uiso 1 1 calc R . . . .
C00J C 0.6590(4) 0.1990(3) -0.1381(3) 0.0476(11) Uani 1 1 d . . . . .
H00J H 0.657437 0.240740 -0.167037 0.057 Uiso 1 1 calc R . . . .
N00L N 0.7853(7) -0.1390(4) 0.4952(3) 0.0801(18) Uani 1 1 d . . . . .
C00M C 0.6221(4) 0.0703(3) 0.1302(3) 0.0474(11) Uani 1 1 d . . . . .
H00M H 0.559394 0.060348 0.095383 0.057 Uiso 1 1 calc R . . . .
C00O C 0.7281(4) 0.0401(3) 0.2452(3) 0.0471(11) Uani 1 1 d . . . . .
C00Q C 0.6575(4) 0.0700(2) -0.0524(3) 0.0442(10) Uani 1 1 d . . . . .
H00Q H 0.655594 0.027338 -0.024353 0.053 Uiso 1 1 calc R . . . .
C00S C 0.5194(4) 0.5457(3) 0.2473(3) 0.0422(10) Uani 1 1 d . . . . .
C00T C 0.6234(4) 0.5511(2) 0.2282(2) 0.0397(9) Uani 1 1 d . . . . .
C00V C 0.6467(5) 0.0602(3) -0.1289(4) 0.0564(13) Uani 1 1 d . . . . .
H00V H 0.641575 0.009904 -0.153391 0.068 Uiso 1 1 calc R . . . .
C00Y C 0.6428(5) 0.1234(3) -0.1741(4) 0.0614(14) Uani 1 1 d . . . . .
H00Y H 0.629551 0.113809 -0.226983 0.074 Uiso 1 1 calc R . . . .
C00Z C 0.7362(6) 0.3077(3) 0.1330(3) 0.0588(14) Uani 1 1 d . . . . .
H00Z H 0.741211 0.289202 0.180421 0.071 Uiso 1 1 calc R . . . .
C011 C 0.7534(5) 0.3870(3) 0.1287(3) 0.0532(12) Uani 1 1 d . . . . .
H011 H 0.771703 0.422605 0.172820 0.064 Uiso 1 1 calc R . . . .
C013 C 0.6319(4) 0.0254(3) 0.1914(3) 0.0474(10) Uani 1 1 d . . . . .
H013 H 0.575990 -0.013756 0.196983 0.057 Uiso 1 1 calc R . . . .
C014 C 0.7406(5) -0.0060(3) 0.3094(3) 0.0485(11) Uani 1 1 d . . . . .
C016 C 0.7983(5) 0.1427(4) 0.1737(4) 0.0593(14) Uani 1 1 d . . . . .
H016 H 0.853728 0.182457 0.168615 0.071 Uiso 1 1 calc R . . . .
C017 C 0.4375(4) 0.5846(3) 0.2279(3) 0.0509(11) Uani 1 1 d . . . . .
H017 H 0.441419 0.622051 0.193947 0.061 Uiso 1 1 calc R . . . .
C018 C 0.8093(5) 0.0975(3) 0.2335(3) 0.0525(12) Uani 1 1 d . . . . .
H018 H 0.873431 0.106262 0.266696 0.063 Uiso 1 1 calc R . . . .
C01D C 0.5092(4) 0.4883(3) 0.3003(3) 0.0470(10) Uani 1 1 d . . . . .
C01E C 0.8247(6) -0.1035(4) 0.5693(3) 0.0646(16) Uani 1 1 d . . . . .
C01I C 0.6690(5) 0.4981(4) 0.2698(3) 0.0583(13) Uani 1 1 d . . . . .
H01I H 0.736016 0.488401 0.267955 0.070 Uiso 1 1 calc R . . . .
C01J C 0.7667(7) -0.2191(4) 0.4903(4) 0.0682(16) Uani 1 1 d . . . . .
C01K C 0.3507(5) 0.5654(3) 0.2610(3) 0.0543(12) Uani 1 1 d D . . . .
C01L C 0.4201(6) 0.4705(4) 0.3317(3) 0.0628(14) Uani 1 1 d . . . . .
H01L H 0.414322 0.432450 0.364992 0.075 Uiso 1 1 calc R . . . .
C01N C 0.8415(6) -0.0131(4) 0.3445(3) 0.0625(14) Uani 1 1 d . . . . .
H01N H 0.900484 0.011197 0.326400 0.075 Uiso 1 1 calc R . . . .
C01R C 0.3394(5) 0.5098(4) 0.3130(4) 0.0656(15) Uani 1 1 d . . . . .
H01R H 0.278704 0.499753 0.334281 0.079 Uiso 1 1 calc R . . . .
C01S C 0.8490(7) -0.0265(5) 0.5997(4) 0.078(2) Uani 1 1 d . . . . .
H01S H 0.842638 0.013344 0.568907 0.094 Uiso 1 1 calc R . . . .
C01T C 0.7716(7) -0.0950(4) 0.4307(3) 0.0657(16) Uani 1 1 d . . . . .
C01U C 0.8347(5) -0.1645(4) 0.6158(3) 0.0627(15) Uani 1 1 d . . . . .
C01W C 0.8537(6) -0.0561(3) 0.4060(4) 0.0630(15) Uani 1 1 d . . . . .
H01W H 0.921210 -0.057568 0.430311 0.076 Uiso 1 1 calc R . . . .
C01X C 0.7960(7) -0.2414(4) 0.5656(4) 0.076(2) Uani 1 1 d . . . . .
C020 C 0.6557(6) -0.0488(6) 0.3358(5) 0.081(2) Uani 1 1 d . . . . .
H020 H 0.587594 -0.045969 0.313740 0.097 Uiso 1 1 calc R . . . .
C02B C 0.8730(7) -0.1452(7) 0.6937(4) 0.091(3) Uani 1 1 d . . . . .
H02B H 0.884855 -0.183719 0.725055 0.110 Uiso 1 1 calc R . . . .
C02C C 0.6700(8) -0.0957(6) 0.3943(5) 0.090(3) Uani 1 1 d . . . . .
H02C H 0.612453 -0.126791 0.408682 0.108 Uiso 1 1 calc R . . . .
C02D C 0.8928(8) -0.0660(6) 0.7224(4) 0.088(3) Uani 1 1 d . . . . .
H02D H 0.913253 -0.052257 0.774700 0.106 Uiso 1 1 calc R . . . .
C02I C 0.8838(8) -0.0091(6) 0.6781(5) 0.092(3) Uani 1 1 d . . . . .
H02I H 0.900953 0.043190 0.699808 0.110 Uiso 1 1 calc R . . . .
C02M C 0.7222(11) -0.2747(6) 0.4292(5) 0.099(3) Uani 1 1 d . . . . .
H02M H 0.698920 -0.261880 0.380957 0.119 Uiso 1 1 calc R . . . .
C02P C 0.714(2) -0.3581(6) 0.4470(7) 0.164(9) Uani 1 1 d . . . . .
H02P H 0.691771 -0.399592 0.407958 0.197 Uiso 1 1 calc R . . . .
C02R C 0.7842(16) -0.3187(6) 0.5808(7) 0.131(6) Uani 1 1 d . . . . .
H02R H 0.804789 -0.332389 0.629176 0.157 Uiso 1 1 calc R . . . .
C02S C 0.7405(16) -0.3729(7) 0.5200(9) 0.133(5) Uani 1 1 d . . . . .
H02S H 0.726972 -0.425247 0.529150 0.159 Uiso 1 1 calc R . . . .
C00I C 0.6734(3) 0.5998(3) 0.1725(2) 0.0376(9) Uani 1 1 d . . . . .
C007 C 0.6200(3) 0.5759(2) 0.0882(3) 0.0365(9) Uani 1 1 d . . . . .
C00W C 0.9528(5) 0.9180(3) 0.0318(4) 0.0617(15) Uani 1 1 d . . . . .
C00U C 0.8456(5) 0.9275(3) 0.0171(4) 0.0597(15) Uani 1 1 d . . . . .
C00C C 0.7926(2) 0.5981(2) 0.1768(2) 0.0677(12) Uani 1 1 d . . . . .
C00B C 0.8311(2) 0.55537(15) 0.1221(2) 0.0387(9) Uani 1 1 d G . . . .
C41 C 0.9324(2) 0.5809(2) 0.1084(2) 0.0570(14) Uani 1 1 d G . . . .
C58 C 0.9953(2) 0.6492(2) 0.1494(3) 0.138(6) Uani 1 1 d G . . . .
C3BA C 0.9569(3) 0.6920(2) 0.2041(3) 0.090(2) Uani 1 1 d G U . . .
C60 C 0.8555(3) 0.6664(2) 0.21786(19) 0.0563(14) Uani 1 1 d G . . . .
C00K C 0.6232(4) 0.5511(2) -0.0400(3) 0.0522(13) Uani 1 1 d . . . . .
C008 C 0.6562(3) 0.5339(2) 0.0354(3) 0.0376(9) Uani 1 1 d . . . . .
C00A C 0.7581(4) 0.5027(2) 0.0497(3) 0.0375(9) Uani 1 1 d . . . . .
C010 C 0.9252(4) 0.8408(3) -0.0939(3) 0.0515(12) Uani 1 1 d . . . . .
C00R C 0.9877(5) 0.8715(3) -0.0245(4) 0.0603(14) Uani 1 1 d . . . . .
C3 C 1.0565(4) 0.8214(4) 0.0070(5) 0.071(2) Uani 1 1 d . . . . .
Br Br 0.2361(7) 0.6164(7) 0.2379(10) 0.117(4) Uani 0.50(5) 1 d D . P A 2
C36 C 0.8153(5) 0.5260(3) -0.0158(4) 0.0561(14) Uani 1 1 d D . . . .
C6 C 0.5589(6) 0.6990(3) 0.0939(6) 0.078(3) Uani 1 1 d . . . . .
C009 C 0.5555(3) 0.6299(3) 0.0585(3) 0.0434(10) Uani 1 1 d . . . . .
C10 C 0.5494(9) 0.6106(7) -0.0281(7) 0.097(3) Uani 1 1 d . U . . .
C22 C 0.5444(6) 0.6635(5) -0.0756(5) 0.0740(18) Uani 1 1 d . . . . .
C14 C 0.5520(8) 0.7610(6) 0.0352(6) 0.087(2) Uani 1 1 d . U . . .
C1 C 0.5449(4) 0.7407(5) -0.0386(5) 0.077(2) Uani 1 1 d . . . . .
C42 C 0.6725(9) 0.8836(7) 0.0381(6) 0.095(2) Uani 1 1 d . U . . .
C12 C 0.6124(8) 0.8359(6) 0.0750(6) 0.088(2) Uani 1 1 d . U . . .
C31 C 0.6508(3) 0.7598(2) -0.1371(3) 0.139(7) Uani 1 1 d . . . . .
C2 C 0.7517(4) 0.7854(2) -0.1518(2) 0.0573(13) Uani 1 1 d G . . . .
C019 C 0.8153(3) 0.8534(2) -0.1108(2) 0.0745(18) Uani 1 1 d G . . . .
C012 C 0.7780(3) 0.89584(16) -0.0551(2) 0.0494(12) Uani 1 1 d G . . . .
C01A C 0.6772(3) 0.8702(2) -0.0405(3) 0.077(2) Uani 1 1 d G . . . .
C9BA C 0.6136(3) 0.8022(3) -0.0815(3) 0.110(4) Uani 1 1 d G . . . .
C7 C 1.0506(4) 0.7497(3) -0.0306(4) 0.0517(9) Uani 1 1 d . . . . .
C7AA C 0.6549(4) 0.8110(3) 0.1493(3) 0.126(6) Uani 1 1 d . . . . .
C6AA C 0.6165(3) 0.7319(3) 0.1535(3) 0.090(3) Uani 1 1 d G . . . .
C1AA C 0.6798(4) 0.6880(2) 0.1937(3) 0.0593(15) Uani 1 1 d G . . . .
C9 C 0.7814(4) 0.7232(3) 0.2297(3) 0.112(3) Uani 1 1 d G U . . .
C8AA C 0.8198(4) 0.8023(3) 0.2256(3) 0.092(3) Uani 1 1 d G . . . .
C4 C 0.7565(5) 0.8463(2) 0.1854(3) 0.114(4) Uani 1 1 d G . . . .
C2AA C 0.8248(12) 0.9083(9) 0.1489(8) 0.115(3) Uani 1 1 d . U . . .
C01G C 0.7974(6) 0.9256(3) 0.0825(4) 0.0663(17) Uani 1 1 d . . . . .
C1BA C 0.8507(6) 0.6018(2) -0.1161(3) 0.150(8) Uani 1 1 d . . . . .
C0BA C 0.9531(5) 0.6372(3) -0.0821(4) 0.131(6) Uani 1 1 d G . . . .
C2BA C 0.9907(4) 0.7163(4) -0.0873(3) 0.106(4) Uani 1 1 d G . . . .
C0AA C 0.9259(4) 0.7598(3) -0.1264(3) 0.0719(19) Uani 1 1 d G . . . .
C24 C 0.8234(5) 0.7244(3) -0.1604(3) 0.170(9) Uani 1 1 d G . . . .
C27 C 0.7858(5) 0.6454(3) -0.1552(3) 0.118(5) Uani 1 1 d G . . . .
C5 C 0.9995(8) 0.6173(6) -0.0059(7) 0.093(3) Uani 1 1 d . . . . .
C4AA C 1.0688(6) 0.7108(5) 0.1001(8) 0.106(4) Uani 1 1 d . . . . .
C1F C 0.9331(8) 0.5664(6) 0.0294(6) 0.094(2) Uani 1 1 d D U . . .
C5BA C 0.9983(5) 0.7829(3) 0.1999(3) 0.087(2) Uani 1 1 d . . . . .
C8BA C 1.0615(4) 0.7911(4) 0.1444(4) 0.113(4) Uani 1 1 d G . . . .
C45 C 1.0563(4) 0.8504(4) 0.0976(4) 0.121(4) Uani 1 1 d G U . . .
C01C C 0.9879(4) 0.9015(2) 0.1062(3) 0.0629(16) Uani 1 1 d G . . . .
C40 C 0.9247(4) 0.8934(3) 0.1616(3) 0.110(4) Uani 1 1 d G . . . .
C9AA C 0.9299(5) 0.8341(3) 0.2085(3) 0.134(5) Uani 1 1 d G . . . .
C6BA C 0.6091(5) 0.6686(5) -0.1308(4) 0.0690(17) Uani 1 1 d . . . . .
C7BA C 0.6745(9) 0.6198(8) -0.1462(6) 0.114(4) Uani 1 1 d . . . . .
C19 C 0.7779(13) 0.5435(6) -0.0786(5) 0.096(3) Uani 1 1 d . . . . .
C28 C 0.6861(10) 0.5550(4) -0.0920(5) 0.086(3) Uani 1 1 d . . . . .
C3AA C 1.0560(5) 0.6866(5) 0.0341(5) 0.0677(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C01K 1.931(7) . ?
N002 C004 1.372(6) . ?
N002 C006 1.387(6) . ?
N002 C00D 1.410(6) . ?
C003 C004 1.407(8) . ?
C003 C005 1.397(8) . ?
C003 C00G 1.430(7) . ?
C004 C00Z 1.373(7) . ?
C005 C006 1.444(5) . ?
C005 C00J 1.387(7) . ?
C006 C00Q 1.388(6) . ?
C00D C00M 1.375(7) . ?
C00D C016 1.408(8) . ?
C00E C00G 1.368(7) . ?
C00E C011 1.428(7) . ?
C00E C00A 1.528(6) . ?
N00H C01D 1.378(8) . ?
N00H C01I 1.358(8) . ?
C00J C00Y 1.377(8) . ?
N00L C01E 1.390(9) . ?
N00L C01J 1.364(10) . ?
N00L C01T 1.446(8) . ?
C00M C013 1.403(7) . ?
C00O C013 1.429(8) . ?
C00O C014 1.463(7) . ?
C00O C018 1.377(8) . ?
C00Q C00V 1.347(9) . ?
C00S C00T 1.446(7) . ?
C00S C017 1.387(8) . ?
C00S C01D 1.439(7) . ?
C00T C01I 1.395(7) . ?
C00T C00I 1.515(6) . ?
C00V C00Y 1.425(9) . ?
C00Z C011 1.369(7) . ?
C014 C01N 1.405(9) . ?
C014 C020 1.394(10) . ?
C016 C018 1.387(8) . ?
C017 C01K 1.366(8) . ?
C01D C01L 1.372(9) . ?
C01E C01S 1.362(12) . ?
C01E C01U 1.416(8) . ?
C01J C01X 1.449(10) . ?
C01J C02M 1.371(12) . ?
C01K C01R 1.404(9) . ?
C01K Br 1.892(9) . ?
C01L C01R 1.377(11) . ?
C01N C01W 1.389(8) . ?
C01S C02I 1.394(11) . ?
C01T C01W 1.323(11) . ?
C01T C02C 1.387(13) . ?
C01U C01X 1.501(10) . ?
C01U C02B 1.394(10) . ?
C01X C02R 1.382(13) . ?
C020 C02C 1.393(10) . ?
C02B C02D 1.391(16) . ?
C02D C02I 1.333(15) . ?
C02M C02P 1.502(16) . ?
C02P C02S 1.36(2) . ?
C02R C02S 1.35(2) . ?
C00I C007 1.546(6) . ?
C00I C00C 1.559(5) . ?
C00I C1AA 1.532(6) . ?
C007 C008 1.342(7) . ?
C007 C009 1.456(6) . ?
C00W C00U 1.432(8) . ?
C00W C00R 1.421(10) . ?
C00W C01C 1.410(9) . ?
C00U C012 1.448(8) . ?
C00U C01G 1.415(10) . ?
C00C C00B 1.3900 . ?
C00C C60 1.3900 . ?
C00B C41 1.3900 . ?
C00B C00A 1.587(6) . ?
C41 C58 1.3900 . ?
C41 C1F 1.415(11) . ?
C58 C3BA 1.3900 . ?
C58 C4AA 1.707(13) . ?
C3BA C60 1.3900 . ?
C3BA C5BA 1.590(6) . ?
C60 C9 1.532(6) . ?
C00K C008 1.425(8) . ?
C00K C10 1.564(14) . ?
C00K C28 1.336(11) . ?
C008 C00A 1.526(6) . ?
C00A C36 1.533(6) . ?
C010 C00R 1.380(10) . ?
C010 C019 1.486(7) . ?
C010 C0AA 1.479(8) . ?
C00R C3 1.452(9) . ?
C3 C7 1.348(11) . ?
C3 C45 1.657(11) . ?
C36 C1F 1.627(11) . ?
C36 C19 1.240(12) . ?
C6 C009 1.300(9) . ?
C6 C14 1.574(14) . ?
C6 C6AA 1.231(12) . ?
C009 C10 1.542(13) . ?
C10 C22 1.312(15) . ?
C22 C1 1.443(12) . ?
C22 C6BA 1.399(12) . ?
C14 C1 1.322(14) . ?
C14 C12 1.455(15) . ?
C1 C9BA 1.598(10) . ?
C42 C12 1.329(16) . ?
C42 C01A 1.418(12) . ?
C42 C01G 1.704(14) . ?
C12 C7AA 1.491(11) . ?
C31 C2 1.3900 . ?
C31 C9BA 1.3900 . ?
C31 C6BA 1.602(9) . ?
C2 C019 1.3900 . ?
C2 C24 1.555(7) . ?
C019 C012 1.3900 . ?
C012 C01A 1.3900 . ?
C01A C9BA 1.3900 . ?
C7 C2BA 1.210(9) . ?
C7 C3AA 1.666(9) . ?
C7AA C6AA 1.3900 . ?
C7AA C4 1.3900 . ?
C6AA C1AA 1.3900 . ?
C1AA C9 1.3900 . ?
C9 C8AA 1.3900 . ?
C8AA C4 1.3900 . ?
C8AA C9AA 1.537(8) . ?
C4 C2AA 1.532(16) . ?
C2AA C01G 1.266(17) . ?
C2AA C40 1.371(16) . ?
C1BA C0BA 1.3900 . ?
C1BA C27 1.3900 . ?
C1BA C19 1.535(13) . ?
C0BA C2BA 1.3900 . ?
C0BA C5 1.500(12) . ?
C2BA C0AA 1.3900 . ?
C0AA C24 1.3900 . ?
C24 C27 1.3900 . ?
C27 C7BA 1.486(15) . ?
C5 C1F 1.390(13) . ?
C5 C3AA 1.368(16) . ?
C4AA C8BA 1.572(13) . ?
C4AA C3AA 1.193(16) . ?
C5BA C8BA 1.3900 . ?
C5BA C9AA 1.3900 . ?
C8BA C45 1.3900 . ?
C45 C01C 1.3900 . ?
C01C C40 1.3900 . ?
C40 C9AA 1.3900 . ?
C6BA C7BA 1.352(13) . ?
C7BA C28 1.564(19) . ?
C19 C28 1.246(17) . ?

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
C004 N002 C006 109.2(4) . . ?
C004 N002 C00D 124.7(4) . . ?
C006 N002 C00D 126.0(4) . . ?
C004 C003 C00G 117.8(5) . . ?
C005 C003 C004 108.4(4) . . ?
C005 C003 C00G 133.7(6) . . ?
N002 C004 C003 108.5(4) . . ?
N002 C004 C00Z 129.6(4) . . ?
C00Z C004 C003 122.0(4) . . ?
C003 C005 C006 106.4(4) . . ?
C00J C005 C003 136.3(4) . . ?
C00J C005 C006 117.3(4) . . ?
N002 C006 C005 107.5(4) . . ?
N002 C006 C00Q 129.7(4) . . ?
C00Q C006 C005 122.4(4) . . ?
C00M C00D N002 121.8(4) . . ?
C00M C00D C016 118.7(4) . . ?
C016 C00D N002 119.5(4) . . ?
C00G C00E C011 121.3(4) . . ?
C00G C00E C00A 119.0(4) . . ?
C011 C00E C00A 119.7(4) . . ?
C00E C00G C003 119.4(5) . . ?
C01I N00H C01D 109.1(4) . . ?
C00Y C00J C005 120.9(5) . . ?
C01E N00L C01T 123.2(6) . . ?
C01J N00L C01E 112.3(5) . . ?
C01J N00L C01T 124.4(6) . . ?
C00D C00M C013 121.3(5) . . ?
C013 C00O C014 121.0(5) . . ?
C018 C00O C013 117.8(4) . . ?
C018 C00O C014 121.2(5) . . ?
C00V C00Q C006 117.2(4) . . ?
C017 C00S C00T 134.1(5) . . ?
C017 C00S C01D 119.2(5) . . ?
C01D C00S C00T 106.6(4) . . ?
C00S C00T C00I 128.9(4) . . ?
C01I C00T C00S 105.4(4) . . ?
C01I C00T C00I 125.7(5) . . ?
C00Q C00V C00Y 123.0(5) . . ?
C00J C00Y C00V 118.9(6) . . ?
C011 C00Z C004 120.5(5) . . ?
C00Z C011 C00E 119.0(5) . . ?
C00M C013 C00O 119.8(4) . . ?
C01N C014 C00O 120.3(5) . . ?
C020 C014 C00O 123.0(6) . . ?
C020 C014 C01N 116.5(5) . . ?
C018 C016 C00D 120.3(5) . . ?
C01K C017 C00S 117.0(5) . . ?
C00O C018 C016 122.0(5) . . ?
N00H C01D C00S 107.6(5) . . ?
C01L C01D N00H 130.5(5) . . ?
C01L C01D C00S 121.7(5) . . ?
N00L C01E C01U 107.3(6) . . ?
C01S C01E N00L 131.5(6) . . ?
C01S C01E C01U 121.2(6) . . ?
N00H C01I C00T 111.2(5) . . ?
N00L C01J C01X 108.5(6) . . ?
N00L C01J C02M 130.2(7) . . ?
C02M C01J C01X 121.2(7) . . ?
C017 C01K Br01 118.2(5) . . ?
C017 C01K C01R 124.7(6) . . ?
C017 C01K Br 119.5(5) . . ?
C01R C01K Br01 116.9(4) . . ?
C01R C01K Br 115.9(5) . . ?
C01D C01L C01R 118.9(5) . . ?
C01W C01N C014 120.4(6) . . ?
C01L C01R C01K 118.5(5) . . ?
C01E C01S C02I 118.2(7) . . ?
C01W C01T N00L 121.1(7) . . ?
C01W C01T C02C 120.5(6) . . ?
C02C C01T N00L 118.3(7) . . ?
C01E C01U C01X 107.5(5) . . ?
C02B C01U C01E 119.4(7) . . ?
C02B C01U C01X 133.1(7) . . ?
C01T C01W C01N 121.7(7) . . ?
C01J C01X C01U 104.4(5) . . ?
C02R C01X C01J 123.3(8) . . ?
C02R C01X C01U 132.3(8) . . ?
C02C C020 C014 121.8(7) . . ?
C02D C02B C01U 117.2(7) . . ?
C020 C02C C01T 118.7(7) . . ?
C02I C02D C02B 122.8(7) . . ?
C02D C02I C01S 121.1(9) . . ?
C01J C02M C02P 114.2(8) . . ?
C02S C02P C02M 119.9(9) . . ?
C02S C02R C01X 114.9(11) . . ?
C02R C02S C02P 126.2(10) . . ?
C00T C00I C007 114.5(4) . . ?
C00T C00I C00C 112.8(3) . . ?
C00T C00I C1AA 111.8(4) . . ?
C007 C00I C00C 107.1(3) . . ?
C1AA C00I C007 109.5(3) . . ?
C1AA C00I C00C 100.3(3) . . ?
C008 C007 C00I 125.9(4) . . ?
C008 C007 C009 114.9(4) . . ?
C009 C007 C00I 113.7(4) . . ?
C00R C00W C00U 117.5(6) . . ?
C01C C00W C00U 114.8(6) . . ?
C01C C00W C00R 112.3(6) . . ?
C00W C00U C012 121.0(5) . . ?
C01G C00U C00W 113.2(7) . . ?
C01G C00U C012 116.5(5) . . ?
C00B C00C C00I 123.2(3) . . ?
C00B C00C C60 120.0 . . ?
C60 C00C C00I 111.1(3) . . ?
C00C C00B C00A 123.4(2) . . ?
C41 C00B C00C 120.0 . . ?
C41 C00B C00A 111.2(3) . . ?
C00B C41 C58 120.0 . . ?
C00B C41 C1F 109.3(5) . . ?
C58 C41 C1F 118.9(5) . . ?
C41 C58 C4AA 117.0(5) . . ?
C3BA C58 C41 120.0 . . ?
C3BA C58 C4AA 110.7(5) . . ?
C58 C3BA C60 120.0 . . ?
C58 C3BA C5BA 107.9(4) . . ?
C60 C3BA C5BA 119.6(4) . . ?
C00C C60 C9 106.1(3) . . ?
C3BA C60 C00C 120.0 . . ?
C3BA C60 C9 122.2(3) . . ?
C008 C00K C10 103.1(6) . . ?
C28 C00K C008 122.5(7) . . ?
C28 C00K C10 123.6(8) . . ?
C007 C008 C00K 112.8(4) . . ?
C007 C008 C00A 124.7(4) . . ?
C00K C008 C00A 116.6(4) . . ?
C00E C00A C00B 113.6(3) . . ?
C00E C00A C36 112.1(3) . . ?
C008 C00A C00E 114.7(4) . . ?
C008 C00A C00B 107.2(3) . . ?
C008 C00A C36 105.1(4) . . ?
C36 C00A C00B 103.1(4) . . ?
C00R C010 C019 119.9(5) . . ?
C00R C010 C0AA 119.5(5) . . ?
C0AA C010 C019 107.9(4) . . ?
C00W C00R C3 113.5(7) . . ?
C010 C00R C00W 122.6(6) . . ?
C010 C00R C3 114.7(6) . . ?
C00R C3 C45 96.1(6) . . ?
C7 C3 C00R 118.9(7) . . ?
C7 C3 C45 131.7(5) . . ?
C00A C36 C1F 102.0(6) . . ?
C19 C36 C00A 128.3(9) . . ?
C19 C36 C1F 122.8(9) . . ?
C009 C6 C14 110.2(8) . . ?
C6AA C6 C009 128.6(8) . . ?
C6AA C6 C14 108.6(6) . . ?
C007 C009 C10 101.2(6) . . ?
C6 C009 C007 122.8(6) . . ?
C6 C009 C10 125.7(7) . . ?
C009 C10 C00K 107.6(8) . . ?
C22 C10 C00K 117.5(9) . . ?
C22 C10 C009 122.8(10) . . ?
C10 C22 C1 113.2(9) . . ?
C10 C22 C6BA 119.8(9) . . ?
C6BA C22 C1 110.7(7) . . ?
C1 C14 C6 121.5(8) . . ?
C1 C14 C12 123.2(9) . . ?
C12 C14 C6 106.3(8) . . ?
C22 C1 C9BA 106.4(7) . . ?
C14 C1 C22 126.6(8) . . ?
C14 C1 C9BA 115.3(7) . . ?
C12 C42 C01A 124.9(9) . . ?
C12 C42 C01G 118.4(9) . . ?
C01A C42 C01G 106.0(8) . . ?
C14 C12 C7AA 100.7(8) . . ?
C42 C12 C14 119.3(10) . . ?
C42 C12 C7AA 121.9(9) . . ?
C2 C31 C9BA 120.0 . . ?
C2 C31 C6BA 120.2(4) . . ?
C9BA C31 C6BA 106.5(4) . . ?
C31 C2 C24 118.9(3) . . ?
C019 C2 C31 120.0 . . ?
C019 C2 C24 107.0(3) . . ?
C2 C019 C010 108.8(3) . . ?
C012 C019 C010 118.4(3) . . ?
C012 C019 C2 120.0 . . ?
C019 C012 C00U 120.4(3) . . ?
C019 C012 C01A 120.0 . . ?
C01A C012 C00U 107.5(3) . . ?
C012 C01A C42 112.1(5) . . ?
C9BA C01A C42 117.1(5) . . ?
C9BA C01A C012 120.0 . . ?
C31 C9BA C1 108.0(4) . . ?
C01A C9BA C1 119.8(4) . . ?
C01A C9BA C31 120.0 . . ?
C3 C7 C3AA 107.3(6) . . ?
C2BA C7 C3 129.7(6) . . ?
C2BA C7 C3AA 108.1(5) . . ?
C6AA C7AA C12 112.0(5) . . ?
C6AA C7AA C4 120.0 . . ?
C4 C7AA C12 118.8(5) . . ?
C6 C6AA C7AA 112.2(5) . . ?
C6 C6AA C1AA 117.4(5) . . ?
C1AA C6AA C7AA 120.0 . . ?
C6AA C1AA C00I 123.7(3) . . ?
C6AA C1AA C9 120.0 . . ?
C9 C1AA C00I 109.8(3) . . ?
C1AA C9 C60 109.1(3) . . ?
C8AA C9 C60 116.9(3) . . ?
C8AA C9 C1AA 120.0 . . ?
C9 C8AA C9AA 123.4(4) . . ?
C4 C8AA C9 120.0 . . ?
C4 C8AA C9AA 103.4(4) . . ?
C7AA C4 C2AA 120.8(7) . . ?
C8AA C4 C7AA 120.0 . . ?
C8AA C4 C2AA 109.7(7) . . ?
C01G C2AA C4 123.2(12) . . ?
C01G C2AA C40 113.2(12) . . ?
C40 C2AA C4 106.5(10) . . ?
C00U C01G C42 97.9(6) . . ?
C2AA C01G C00U 133.3(10) . . ?
C2AA C01G C42 116.1(9) . . ?
C0BA C1BA C27 120.0 . . ?
C0BA C1BA C19 123.5(6) . . ?
C27 C1BA C19 105.6(6) . . ?
C1BA C0BA C5 120.2(5) . . ?
C2BA C0BA C1BA 120.0 . . ?
C2BA C0BA C5 109.3(6) . . ?
C7 C2BA C0BA 113.1(5) . . ?
C7 C2BA C0AA 117.1(5) . . ?
C0BA C2BA C0AA 120.0 . . ?
C2BA C0AA C010 119.5(4) . . ?
C24 C0AA C010 108.1(4) . . ?
C24 C0AA C2BA 120.0 . . ?
C0AA C24 C2 108.3(4) . . ?
C0AA C24 C27 120.0 . . ?
C27 C24 C2 120.2(4) . . ?
C1BA C27 C7BA 111.2(7) . . ?
C24 C27 C1BA 120.0 . . ?
C24 C27 C7BA 118.9(6) . . ?
C1F C5 C0BA 116.6(9) . . ?
C3AA C5 C0BA 106.2(6) . . ?
C3AA C5 C1F 119.5(10) . . ?
C8BA C4AA C58 98.1(9) . . ?
C3AA C4AA C58 112.2(7) . . ?
C3AA C4AA C8BA 133.8(9) . . ?
C41 C1F C36 110.1(7) . . ?
C5 C1F C41 120.7(9) . . ?
C5 C1F C36 119.5(9) . . ?
C8BA C5BA C3BA 109.3(4) . . ?
C8BA C5BA C9AA 120.0 . . ?
C9AA C5BA C3BA 118.1(4) . . ?
C5BA C8BA C4AA 113.9(6) . . ?
C45 C8BA C4AA 112.8(6) . . ?
C45 C8BA C5BA 120.0 . . ?
C8BA C45 C3 113.7(4) . . ?
C8BA C45 C01C 120.0 . . ?
C01C C45 C3 112.4(4) . . ?
C45 C01C C00W 105.1(5) . . ?
C45 C01C C40 120.0 . . ?
C40 C01C C00W 123.8(4) . . ?
C2AA C40 C01C 121.0(7) . . ?
C2AA C40 C9AA 110.3(7) . . ?
C9AA C40 C01C 120.0 . . ?
C5BA C9AA C8AA 119.7(4) . . ?
C40 C9AA C8AA 109.6(4) . . ?
C40 C9AA C5BA 120.0 . . ?
C22 C6BA C31 108.2(6) . . ?
C7BA C6BA C22 127.1(10) . . ?
C7BA C6BA C31 115.7(9) . . ?
C27 C7BA C28 100.4(8) . . ?
C6BA C7BA C27 125.2(11) . . ?
C6BA C7BA C28 116.5(11) . . ?
C36 C19 C1BA 117.1(12) . . ?
C36 C19 C28 121.3(11) . . ?
C28 C19 C1BA 110.1(7) . . ?
C00K C28 C7BA 115.1(10) . . ?
C19 C28 C00K 122.7(10) . . ?
C19 C28 C7BA 112.6(8) . . ?
C5 C3AA C7 102.8(7) . . ?
C4AA C3AA C7 119.3(8) . . ?
C4AA C3AA C5 131.3(8) . . ?

_smtbx_masks_special_details     ?
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 -0.245 -0.902 0.500 1342.4 218.2 ?
2 0.195 0.275 0.966 23.8 0.0 ?
3 0.805 0.725 0.034 23.8 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20200309-1
_database_code_depnum_ccdc_archive 'CCDC 2080448'
loop_
_audit_author_name
_audit_author_address
'Fei Li'
;Department of Chemistry, Anhui University, Hefei
China
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H19 Br N2'
_chemical_formula_sum            'C86 H19 Br N2'
_chemical_formula_weight         1159.94
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.4943(4)
_cell_length_b                   16.3104(4)
_cell_length_c                   34.6451(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5930.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.18
_cell_measurement_theta_min      6.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            21649
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.563
_diffrn_reflns_theta_min         6.312
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                9014
_reflns_number_total             10685
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 3341 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         10685
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      1.080
_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)+(0.1788P)²+1.8441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C01E-C01Q
 1.5 with sigma of 0.02
3.a Riding coordinates:
 C00B(H00B)
3.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C00D(H00D), C00F(H00F), C00I(H00I), C00Q(H00Q), C00R(H00R),
 C014(H014), C016(H016), C017(H017), C019(H019), C01I(H01I), C01R(H01R),
 C01X(H01X), C01Y(H01Y), C020(H020), C022(H022), C027(H027), C029(H029)
3.c Fitted hexagon refined as free rotating group:
 C01E(C01Q,C021,C02B,C01T,C00K)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.02116(13) -0.03382(7) 0.82765(4) 0.0976(5) Uani 1 1 d . . . . .
C002 C 0.9797(6) 0.1514(4) 0.72854(19) 0.0502(14) Uani 1 1 d . . . . .
N003 N 0.9528(6) 0.2156(4) 0.70412(17) 0.0602(15) Uani 1 1 d . . . . .
H003 H 0.991703 0.225175 0.682738 0.072 Uiso 1 1 calc R . . . .
C004 C 0.4906(6) 0.2574(3) 0.74308(14) 0.0379(11) Uani 1 1 d . . . . .
C005 C 0.8962(5) 0.1585(4) 0.76028(18) 0.0411(12) Uani 1 1 d . . . . .
C006 C 0.5290(6) 0.1630(3) 0.79232(18) 0.0421(12) Uani 1 1 d . . . . .
C007 C 0.5810(5) 0.2230(3) 0.76628(15) 0.0342(11) Uani 1 1 d . . . . .
C008 C 0.3760(7) 0.3876(5) 0.73340(18) 0.0522(16) Uani 1 1 d . . . . .
C009 C 0.6900(5) 0.3564(4) 0.77240(17) 0.0397(12) Uani 1 1 d . . . . .
C00A C 0.5046(6) 0.3437(3) 0.72574(15) 0.0389(11) Uani 1 1 d . . . . .
C00B C 0.9058(6) 0.1013(4) 0.78997(19) 0.0498(14) Uani 1 1 d . . . . .
H00B H 0.908017 0.124496 0.812252 0.060 Uiso 1 1 d R . . . .
N00C N 0.6156(8) 0.3399(4) 0.56304(16) 0.0677(18) Uani 1 1 d . . . . .
C00D C 0.8550(6) 0.2623(5) 0.7188(2) 0.0552(16) Uani 1 1 d . . . . .
H00D H 0.819610 0.308236 0.707042 0.066 Uiso 1 1 calc R . . . .
C00E C 0.7060(5) 0.2626(4) 0.77716(16) 0.0400(12) Uani 1 1 d . . . . .
C00F C 1.0698(6) 0.0917(5) 0.7253(2) 0.0574(17) Uani 1 1 d . . . . .
H00F H 1.122591 0.088157 0.703822 0.069 Uiso 1 1 calc R . . . .
C00G C 1.0009(6) 0.0429(4) 0.7867(2) 0.0516(14) Uani 1 1 d . . . . .
C00H C 0.8184(5) 0.2297(4) 0.75347(19) 0.0467(14) Uani 1 1 d . . . . .
C00I C 0.5839(7) 0.2726(4) 0.66385(17) 0.0501(15) Uani 1 1 d . . . . .
H00I H 0.595591 0.224787 0.678026 0.060 Uiso 1 1 calc R . . . .
C00J C 0.2384(8) 0.3019(5) 0.9169(2) 0.0605(18) Uani 1 1 d . . . . .
C00L C 0.5993(6) 0.3912(4) 0.74973(16) 0.0420(13) Uani 1 1 d . . . . .
C00M C 0.5382(6) 0.3425(4) 0.68209(16) 0.0425(12) Uani 1 1 d . . . . .
C00N C 0.3406(8) 0.3497(5) 0.93215(19) 0.0584(17) Uani 1 1 d . . . . .
C00O C 0.4068(13) 0.4746(7) 0.7519(3) 0.110(5) Uani 1 1 d . . . . .
C00P C 0.3648(6) 0.2273(5) 0.75080(18) 0.0521(16) Uani 1 1 d . . . . .
C00Q C 0.6119(7) 0.2733(4) 0.6254(2) 0.0530(15) Uani 1 1 d . . . . .
H00Q H 0.644370 0.225877 0.614193 0.064 Uiso 1 1 calc R . . . .
C00R C 1.0791(6) 0.0366(5) 0.7554(2) 0.0574(17) Uani 1 1 d . . . . .
H00R H 1.139228 -0.005208 0.754313 0.069 Uiso 1 1 calc R . . . .
C00S C 0.1898(8) 0.1984(5) 0.8068(3) 0.068(2) Uani 1 1 d . . . . .
C00T C 0.7220(7) 0.2542(6) 0.82113(19) 0.066(2) Uani 1 1 d . . . . .
C00U C 0.2812(10) 0.2208(5) 0.9056(2) 0.068(2) Uani 1 1 d . . . . .
C00V C 0.5581(7) 0.4715(4) 0.7610(2) 0.0540(16) Uani 1 1 d . . . . .
C00W C 0.2549(8) 0.4728(4) 0.9000(2) 0.0596(18) Uani 1 1 d . . . . .
C00X C 0.3487(8) 0.4345(5) 0.9246(2) 0.0610(18) Uani 1 1 d . . . . .
C00Y C 0.4720(9) 0.4674(6) 0.9169(2) 0.072(2) Uani 1 1 d . . . . .
C00Z C 0.3828(13) 0.1609(6) 0.7834(4) 0.114(5) Uani 1 1 d . . . . .
C010 C 0.3438(10) 0.1389(4) 0.8466(3) 0.072(2) Uani 1 1 d . . . . .
C011 C 0.5760(12) 0.1569(5) 0.8289(2) 0.077(3) Uani 1 1 d . . . . .
C012 C 0.6689(8) 0.4096(5) 0.5440(2) 0.0597(18) Uani 1 1 d . . . . .
C013 C 0.5979(9) 0.2653(4) 0.54202(18) 0.0613(19) Uani 1 1 d . . . . .
C014 C 0.5250(9) 0.4130(4) 0.65990(17) 0.0569(17) Uani 1 1 d . . . . .
H014 H 0.497802 0.461170 0.671670 0.068 Uiso 1 1 calc R . . . .
C015 C 0.2183(10) 0.4700(6) 0.7780(3) 0.081(3) Uani 1 1 d . . . . .
C016 C 0.5509(9) 0.4134(4) 0.62131(19) 0.063(2) Uani 1 1 d . . . . .
H016 H 0.540213 0.461557 0.607272 0.076 Uiso 1 1 calc R . . . .
C017 C 0.7531(11) 0.4604(6) 0.5611(3) 0.083(3) Uani 1 1 d . . . . .
H017 H 0.781205 0.449409 0.586074 0.100 Uiso 1 1 calc R . . . .
C018 C 0.4587(8) 0.3057(5) 0.93287(17) 0.0601(18) Uani 1 1 d . . . . .
C019 C 0.566(2) 0.1169(8) 0.5041(4) 0.128(6) Uani 1 1 d . . . . .
H019 H 0.556614 0.066548 0.491798 0.154 Uiso 1 1 calc R . . . .
C01A C 0.3024(13) 0.1495(6) 0.8111(3) 0.092(3) Uani 1 1 d . . . . .
C01B C 0.5937(8) 0.3419(4) 0.60239(18) 0.0552(16) Uani 1 1 d . . . . .
C01C C 0.2734(9) 0.3473(11) 0.7425(2) 0.096(4) Uani 1 1 d . . . . .
C01D C 0.3094(9) 0.5328(4) 0.8743(2) 0.068(2) Uani 1 1 d . . . . .
C01E C 0.6787(6) 0.4777(3) 0.8162(2) 0.086(3) Uani 1 1 d D . . . .
C01Q C 0.6494(7) 0.4987(4) 0.8540(2) 0.105(4) Uani 1 1 d DG . . . .
C021 C 0.6714(7) 0.4432(6) 0.88368(16) 0.103(4) Uani 1 1 d G . . . .
C02B C 0.7227(6) 0.3665(6) 0.87551(13) 0.123(6) Uani 1 1 d G . . . .
C01T C 0.7520(4) 0.3455(4) 0.83766(17) 0.119(6) Uani 1 1 d G . . . .
C00K C 0.7300(4) 0.4011(3) 0.80798(12) 0.0507(15) Uani 1 1 d G . . . .
C01F C 0.1032(6) 0.2895(5) 0.8601(2) 0.0620(19) Uani 1 1 d . . . . .
C01G C 0.1481(7) 0.3393(5) 0.8937(2) 0.0608(18) Uani 1 1 d . . . . .
C01H C 0.4606(13) 0.1435(4) 0.8624(3) 0.089(3) Uani 1 1 d . . . . .
C01I C 0.4683(18) 0.1461(7) 0.5278(3) 0.108(5) Uani 1 1 d . . . . .
H01I H 0.393086 0.116638 0.530921 0.129 Uiso 1 1 calc R . . . .
C01K C 0.4383(15) 0.2224(7) 0.9154(2) 0.121(6) Uani 1 1 d . . . . .
C01L C 0.2631(10) 0.2672(8) 0.7510(3) 0.084(3) Uani 1 1 d . . . . .
C01M C 0.6623(9) 0.2009(7) 0.8436(3) 0.080(3) Uani 1 1 d . . . . .
C01N C 0.4549(15) 0.5345(7) 0.8828(4) 0.124(6) Uani 1 1 d . . . . .
C01O C 0.4934(14) 0.5565(5) 0.8198(4) 0.092(3) Uani 1 1 d . . . . .
C01P C 0.1702(10) 0.3995(8) 0.7706(4) 0.095(3) Uani 1 1 d . . . . .
C01R C 0.682(2) 0.4981(9) 0.4875(4) 0.127(6) Uani 1 1 d . . . . .
H01R H 0.658783 0.510021 0.462233 0.153 Uiso 1 1 calc R . . . .
C01S C 0.3709(18) 0.5515(5) 0.8046(3) 0.109(5) Uani 1 1 d . . . . .
C01U C 0.3236(15) 0.5101(7) 0.7734(3) 0.095(4) Uani 1 1 d . . . . .
C01V C 0.1583(12) 0.2583(8) 0.7850(4) 0.108(4) Uani 1 1 d . . . . .
C01W C 0.1526(7) 0.4259(5) 0.8847(2) 0.0594(18) Uani 1 1 d . . . . .
C01X C 0.6298(14) 0.4281(6) 0.5062(2) 0.093(3) Uani 1 1 d . . . . .
H01X H 0.570728 0.395021 0.493607 0.112 Uiso 1 1 calc R . . . .
C01Y C 0.765(3) 0.5477(8) 0.5064(6) 0.175(11) Uani 1 1 d . . . . .
H01Y H 0.797985 0.593815 0.494176 0.210 Uiso 1 1 calc R . . . .
C020 C 0.4865(13) 0.2206(6) 0.5469(3) 0.088(3) Uani 1 1 d . . . . .
H020 H 0.423078 0.240633 0.563104 0.106 Uiso 1 1 calc R . . . .
C022 C 0.6901(14) 0.2369(7) 0.5171(3) 0.091(3) Uani 1 1 d . . . . .
H022 H 0.763366 0.267503 0.512579 0.109 Uiso 1 1 calc R . . . .
C023 C 0.1186(8) 0.4421(6) 0.8454(2) 0.071(2) Uani 1 1 d . . . . .
C024 C 0.5189(14) 0.1847(6) 0.8935(3) 0.089(3) Uani 1 1 d . . . . .
C025 C 0.6257(10) 0.2214(6) 0.8861(3) 0.079(3) Uani 1 1 d . . . . .
C026 C 0.5693(10) 0.3485(11) 0.9249(2) 0.093(4) Uani 1 1 d . . . . .
C027 C 0.7991(18) 0.5309(7) 0.5412(6) 0.143(7) Uani 1 1 d . . . . .
H027 H 0.855451 0.565948 0.553769 0.171 Uiso 1 1 calc R . . . .
C028 C 0.6688(9) 0.2990(10) 0.8962(3) 0.106(5) Uani 1 1 d . . . . .
C029 C 0.6723(17) 0.1612(9) 0.4987(4) 0.116(5) Uani 1 1 d . . . . .
H029 H 0.735614 0.141111 0.482502 0.140 Uiso 1 1 calc R . . . .
C02A C 0.1597(10) 0.2160(7) 0.8549(5) 0.108(5) Uani 1 1 d . . . . .
C02D C 0.5976(15) 0.5095(7) 0.7932(3) 0.098(4) Uani 1 1 d . . . . .
C02F C 0.5416(14) 0.5451(7) 0.8574(4) 0.106(4) Uani 1 1 d . . . . .
C02G C 0.2486(14) 0.1823(7) 0.8735(3) 0.092(3) Uani 1 1 d . . . . .
C02H C 0.0864(7) 0.3545(12) 0.8267(3) 0.136(7) Uani 1 1 d . . . . .
C02I C 0.5763(16) 0.4233(11) 0.9155(4) 0.115(5) Uani 1 1 d . . . . .
C02K C 0.1279(15) 0.3347(9) 0.7842(6) 0.162(9) Uani 1 1 d . . . . .
C1 C 0.2571(11) 0.5396(7) 0.8367(3) 0.088(3) Uiso 1 1 d . . . . .
C2 C 0.1802(11) 0.5001(7) 0.8239(3) 0.089(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C00G 1.905(7) . ?
C002 N003 1.375(10) . ?
C002 C005 1.411(8) . ?
C002 C00F 1.362(10) . ?
N003 C00D 1.375(9) . ?
C004 C007 1.364(8) . ?
C004 C00A 1.536(7) . ?
C004 C00P 1.434(9) . ?
C005 C00B 1.393(10) . ?
C005 C00H 1.438(9) . ?
C006 C007 1.439(8) . ?
C006 C00Z 1.565(16) . ?
C006 C011 1.364(10) . ?
C007 C00E 1.510(9) . ?
C008 C00A 1.551(9) . ?
C008 C00O 1.590(16) . ?
C008 C01C 1.301(14) . ?
C009 C00E 1.548(8) . ?
C009 C00L 1.357(9) . ?
C009 C00K 1.492(7) . ?
C00A C00L 1.510(8) . ?
C00A C00M 1.553(7) . ?
C00B C00G 1.384(9) . ?
N00C C012 1.427(9) . ?
N00C C013 1.430(9) . ?
N00C C01B 1.383(8) . ?
C00D C00H 1.370(10) . ?
C00E C00H 1.534(8) . ?
C00E C00T 1.539(9) . ?
C00F C00R 1.379(12) . ?
C00G C00R 1.363(10) . ?
C00I C00M 1.389(9) . ?
C00I C00Q 1.363(9) . ?
C00J C00N 1.428(12) . ?
C00J C00U 1.451(11) . ?
C00J C01G 1.384(12) . ?
C00L C00V 1.434(9) . ?
C00M C014 1.390(8) . ?
C00N C00X 1.410(12) . ?
C00N C018 1.432(11) . ?
C00O C00V 1.619(16) . ?
C00O C01U 1.285(14) . ?
C00P C00Z 1.576(17) . ?
C00P C01L 1.250(14) . ?
C00Q C01B 1.388(10) . ?
C00S C01A 1.433(16) . ?
C00S C01V 1.279(15) . ?
C00S C02A 1.720(19) . ?
C00T C01T 1.626(12) . ?
C00T C01M 1.324(13) . ?
C00U C01K 1.68(2) . ?
C00U C02G 1.323(14) . ?
C00V C02D 1.342(13) . ?
C00W C00X 1.446(12) . ?
C00W C01D 1.443(11) . ?
C00W C01W 1.421(12) . ?
C00X C00Y 1.426(12) . ?
C00Y C01N 1.619(19) . ?
C00Y C02I 1.311(18) . ?
C00Z C01A 1.292(15) . ?
C010 C01A 1.317(16) . ?
C010 C01H 1.344(15) . ?
C010 C02G 1.538(16) . ?
C011 C01H 1.691(17) . ?
C011 C01M 1.263(16) . ?
C012 C017 1.349(13) . ?
C012 C01X 1.406(12) . ?
C013 C020 1.388(15) . ?
C013 C022 1.376(15) . ?
C014 C016 1.364(9) . ?
C015 C01P 1.282(17) . ?
C015 C01U 1.294(18) . ?
C015 C2 1.711(16) . ?
C016 C01B 1.411(10) . ?
C017 C027 1.426(16) . ?
C018 C01K 1.503(16) . ?
C018 C026 1.382(14) . ?
C019 C01I 1.40(2) . ?
C019 C029 1.34(2) . ?
C01C C01L 1.344(18) . ?
C01C C01P 1.687(18) . ?
C01D C01N 1.56(2) . ?
C01D C1 1.416(14) . ?
C01E C01Q 1.3900 . ?
C01E C00K 1.3900 . ?
C01E C02D 1.276(16) . ?
C01Q C021 1.3900 . ?
C01Q C02F 1.366(15) . ?
C021 C02B 1.3900 . ?
C021 C02I 1.523(19) . ?
C02B C01T 1.3900 . ?
C02B C028 1.432(14) . ?
C01T C00K 1.3900 . ?
C01F C01G 1.494(12) . ?
C01F C02A 1.350(15) . ?
C01F C02H 1.582(19) . ?
C01G C01W 1.446(12) . ?
C01H C024 1.409(16) . ?
C01I C020 1.396(15) . ?
C01K C024 1.293(14) . ?
C01L C01V 1.617(19) . ?
C01M C025 1.558(15) . ?
C01N C02F 1.279(17) . ?
C01O C01S 1.39(2) . ?
C01O C02D 1.622(18) . ?
C01O C02F 1.411(19) . ?
C01P C02K 1.239(19) . ?
C01R C01X 1.422(17) . ?
C01R C01Y 1.36(3) . ?
C01S C01U 1.366(17) . ?
C01S C1 1.64(2) . ?
C01V C02K 1.29(2) . ?
C01W C023 1.431(12) . ?
C01Y C027 1.28(3) . ?
C022 C029 1.402(16) . ?
C023 C02H 1.61(2) . ?
C023 C2 1.366(15) . ?
C024 C025 1.296(17) . ?
C025 C028 1.389(18) . ?
C026 C028 1.65(2) . ?
C026 C02I 1.26(2) . ?
C02A C02G 1.259(18) . ?
C02H C02K 1.57(3) . ?
C1 C2 1.124(15) . ?

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
N003 C002 C005 106.8(6) . . ?
C00F C002 N003 129.5(6) . . ?
C00F C002 C005 123.6(7) . . ?
C00D N003 C002 110.4(5) . . ?
C007 C004 C00A 122.7(5) . . ?
C007 C004 C00P 112.9(5) . . ?
C00P C004 C00A 118.3(5) . . ?
C002 C005 C00H 106.9(6) . . ?
C00B C005 C002 118.4(6) . . ?
C00B C005 C00H 134.7(6) . . ?
C007 C006 C00Z 105.2(7) . . ?
C011 C006 C007 119.7(7) . . ?
C011 C006 C00Z 122.5(8) . . ?
C004 C007 C006 112.7(5) . . ?
C004 C007 C00E 125.1(5) . . ?
C006 C007 C00E 117.7(5) . . ?
C00A C008 C00O 107.8(7) . . ?
C01C C008 C00A 121.8(9) . . ?
C01C C008 C00O 121.4(9) . . ?
C00L C009 C00E 123.4(5) . . ?
C00L C009 C00K 118.1(5) . . ?
C00K C009 C00E 111.3(5) . . ?
C004 C00A C008 105.9(5) . . ?
C004 C00A C00M 113.1(5) . . ?
C008 C00A C00M 111.7(5) . . ?
C00L C00A C004 108.5(4) . . ?
C00L C00A C008 104.0(5) . . ?
C00L C00A C00M 113.1(5) . . ?
C00G C00B C005 116.9(6) . . ?
C012 N00C C013 119.5(5) . . ?
C01B N00C C012 120.1(6) . . ?
C01B N00C C013 120.0(6) . . ?
C00H C00D N003 108.6(6) . . ?
C007 C00E C009 107.6(5) . . ?
C007 C00E C00H 112.6(5) . . ?
C007 C00E C00T 107.7(5) . . ?
C00H C00E C009 111.9(5) . . ?
C00H C00E C00T 114.5(5) . . ?
C00T C00E C009 101.9(5) . . ?
C002 C00F C00R 116.9(6) . . ?
C00B C00G Br01 118.1(5) . . ?
C00R C00G Br01 118.4(5) . . ?
C00R C00G C00B 123.5(7) . . ?
C005 C00H C00E 129.1(6) . . ?
C00D C00H C005 107.3(6) . . ?
C00D C00H C00E 123.3(6) . . ?
C00Q C00I C00M 120.8(6) . . ?
C00N C00J C00U 111.4(8) . . ?
C01G C00J C00N 119.2(7) . . ?
C01G C00J C00U 117.2(8) . . ?
C009 C00L C00A 124.5(5) . . ?
C009 C00L C00V 115.8(6) . . ?
C00V C00L C00A 114.8(6) . . ?
C00I C00M C00A 122.1(5) . . ?
C014 C00M C00A 120.4(5) . . ?
C014 C00M C00I 117.5(5) . . ?
C00J C00N C018 112.5(7) . . ?
C00X C00N C00J 120.9(7) . . ?
C00X C00N C018 116.2(8) . . ?
C008 C00O C00V 104.4(6) . . ?
C01U C00O C008 119.9(13) . . ?
C01U C00O C00V 124.6(12) . . ?
C004 C00P C00Z 105.0(7) . . ?
C01L C00P C004 127.5(8) . . ?
C01L C00P C00Z 117.1(9) . . ?
C00I C00Q C01B 122.5(6) . . ?
C00G C00R C00F 120.6(6) . . ?
C01A C00S C02A 98.2(8) . . ?
C01V C00S C01A 134.3(11) . . ?
C01V C00S C02A 113.4(11) . . ?
C00E C00T C01T 106.7(6) . . ?
C01M C00T C00E 126.1(9) . . ?
C01M C00T C01T 119.1(7) . . ?
C00J C00U C01K 103.5(8) . . ?
C02G C00U C00J 125.4(10) . . ?
C02G C00U C01K 115.6(9) . . ?
C00L C00V C00O 105.8(7) . . ?
C02D C00V C00L 123.8(9) . . ?
C02D C00V C00O 116.7(9) . . ?
C01D C00W C00X 112.8(8) . . ?
C01W C00W C00X 120.2(7) . . ?
C01W C00W C01D 115.8(7) . . ?
C00N C00X C00W 119.4(8) . . ?
C00N C00X C00Y 117.3(8) . . ?
C00Y C00X C00W 110.2(7) . . ?
C00X C00Y C01N 106.9(9) . . ?
C02I C00Y C00X 123.9(11) . . ?
C02I C00Y C01N 115.9(10) . . ?
C006 C00Z C00P 104.2(6) . . ?
C01A C00Z C006 119.8(13) . . ?
C01A C00Z C00P 123.5(13) . . ?
C01A C010 C01H 132.3(10) . . ?
C01A C010 C02G 106.9(10) . . ?
C01H C010 C02G 108.7(10) . . ?
C006 C011 C01H 112.8(9) . . ?
C01M C011 C006 126.3(10) . . ?
C01M C011 C01H 108.1(7) . . ?
C017 C012 N00C 122.9(7) . . ?
C017 C012 C01X 118.0(9) . . ?
C01X C012 N00C 119.1(8) . . ?
C020 C013 N00C 119.6(9) . . ?
C022 C013 N00C 120.9(8) . . ?
C022 C013 C020 119.4(9) . . ?
C016 C014 C00M 121.8(6) . . ?
C01P C015 C01U 139.9(12) . . ?
C01P C015 C2 110.5(10) . . ?
C01U C015 C2 99.8(10) . . ?
C014 C016 C01B 120.9(6) . . ?
C012 C017 C027 120.3(12) . . ?
C00N C018 C01K 108.8(9) . . ?
C026 C018 C00N 118.1(9) . . ?
C026 C018 C01K 119.8(10) . . ?
C029 C019 C01I 120.5(11) . . ?
C00Z C01A C00S 112.5(12) . . ?
C00Z C01A C010 119.9(14) . . ?
C010 C01A C00S 116.3(10) . . ?
N00C C01B C00Q 121.6(7) . . ?
N00C C01B C016 122.0(6) . . ?
C00Q C01B C016 116.3(6) . . ?
C008 C01C C01L 127.7(11) . . ?
C008 C01C C01P 114.6(12) . . ?
C01L C01C C01P 108.2(9) . . ?
C00W C01D C01N 106.5(9) . . ?
C1 C01D C00W 117.8(9) . . ?
C1 C01D C01N 123.7(9) . . ?
C01Q C01E C00K 120.0 . . ?
C02D C01E C01Q 109.9(7) . . ?
C02D C01E C00K 119.8(7) . . ?
C01E C01Q C021 120.0 . . ?
C02F C01Q C01E 113.6(8) . . ?
C02F C01Q C021 115.8(8) . . ?
C01Q C021 C02I 124.5(8) . . ?
C02B C021 C01Q 120.0 . . ?
C02B C021 C02I 102.1(9) . . ?
C021 C02B C01T 120.0 . . ?
C021 C02B C028 115.9(8) . . ?
C01T C02B C028 111.7(8) . . ?
C02B C01T C00T 121.0(4) . . ?
C00K C01T C00T 107.7(4) . . ?
C00K C01T C02B 120.0 . . ?
C01E C00K C009 119.9(4) . . ?
C01T C00K C009 109.9(4) . . ?
C01T C00K C01E 120.0 . . ?
C01G C01F C02H 104.0(8) . . ?
C02A C01F C01G 116.7(10) . . ?
C02A C01F C02H 123.1(10) . . ?
C00J C01G C01F 115.3(7) . . ?
C00J C01G C01W 122.3(8) . . ?
C01W C01G C01F 111.9(7) . . ?
C010 C01H C011 112.4(8) . . ?
C010 C01H C024 137.2(12) . . ?
C024 C01H C011 98.7(9) . . ?
C019 C01I C020 118.4(14) . . ?
C018 C01K C00U 103.6(7) . . ?
C024 C01K C00U 120.9(12) . . ?
C024 C01K C018 125.0(14) . . ?
C00P C01L C01C 115.9(10) . . ?
C00P C01L C01V 122.6(11) . . ?
C01C C01L C01V 107.5(10) . . ?
C00T C01M C025 122.1(11) . . ?
C011 C01M C00T 118.4(10) . . ?
C011 C01M C025 109.0(8) . . ?
C01D C01N C00Y 103.7(8) . . ?
C02F C01N C00Y 121.0(14) . . ?
C02F C01N C01D 124.7(15) . . ?
C01S C01O C02D 112.4(10) . . ?
C01S C01O C02F 132.3(12) . . ?
C02F C01O C02D 102.7(11) . . ?
C015 C01P C01C 108.4(11) . . ?
C02K C01P C015 146.2(16) . . ?
C02K C01P C01C 91.0(15) . . ?
C01Y C01R C01X 120.4(13) . . ?
C01O C01S C1 114.9(9) . . ?
C01U C01S C01O 131.6(13) . . ?
C01U C01S C1 102.3(13) . . ?
C00O C01U C015 115.1(13) . . ?
C00O C01U C01S 115.7(16) . . ?
C015 C01U C01S 117.5(13) . . ?
C00S C01V C01L 108.9(12) . . ?
C00S C01V C02K 144.8(16) . . ?
C02K C01V C01L 93.8(14) . . ?
C00W C01W C01G 118.0(7) . . ?
C00W C01W C023 116.3(8) . . ?
C023 C01W C01G 112.2(7) . . ?
C012 C01X C01R 118.9(13) . . ?
C027 C01Y C01R 120.2(12) . . ?
C013 C020 C01I 121.0(13) . . ?
C013 C022 C029 119.2(12) . . ?
C01W C023 C02H 105.8(8) . . ?
C2 C023 C01W 121.9(10) . . ?
C2 C023 C02H 119.7(9) . . ?
C01K C024 C01H 113.1(14) . . ?
C01K C024 C025 117.6(13) . . ?
C025 C024 C01H 116.4(10) . . ?
C024 C025 C01M 107.5(9) . . ?
C024 C025 C028 130.7(11) . . ?
C028 C025 C01M 110.8(10) . . ?
C018 C026 C028 113.8(12) . . ?
C02I C026 C018 126.0(14) . . ?
C02I C026 C028 106.2(11) . . ?
C01Y C027 C017 122.1(16) . . ?
C02B C028 C026 100.1(12) . . ?
C025 C028 C02B 134.7(11) . . ?
C025 C028 C026 113.1(10) . . ?
C019 C029 C022 121.4(14) . . ?
C01F C02A C00S 111.1(12) . . ?
C02G C02A C00S 106.6(9) . . ?
C02G C02A C01F 130.1(15) . . ?
C00V C02D C01O 118.8(12) . . ?
C01E C02D C00V 122.4(12) . . ?
C01E C02D C01O 106.7(9) . . ?
C01Q C02F C01O 106.9(10) . . ?
C01N C02F C01Q 125.0(15) . . ?
C01N C02F C01O 113.6(15) . . ?
C00U C02G C010 124.0(12) . . ?
C02A C02G C00U 114.5(13) . . ?
C02A C02G C010 111.9(10) . . ?
C01F C02H C023 106.0(7) . . ?
C02K C02H C01F 121.3(12) . . ?
C02K C02H C023 120.3(13) . . ?
C00Y C02I C021 117.2(13) . . ?
C026 C02I C00Y 118.1(16) . . ?
C026 C02I C021 115.5(14) . . ?
C01P C02K C01V 138(2) . . ?
C01P C02K C02H 106.2(17) . . ?
C01V C02K C02H 104.4(15) . . ?
C01D C1 C01S 110.5(10) . . ?
C2 C1 C01D 126.6(12) . . ?
C2 C1 C01S 108.8(11) . . ?
C023 C2 C015 114.8(10) . . ?
C1 C2 C015 111.3(11) . . ?
C1 C2 C023 121.4(12) . . ?

_smtbx_masks_special_details     ?
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 -0.183 -0.505 0.500 838.5 167.0 ?
2 -0.165 -0.293 0.000 838.5 167.9 ?
3 -0.081 0.153 0.167 23.8 0.0 ?
4 0.081 0.653 0.333 23.8 0.0 ?
5 0.419 0.347 0.833 23.8 0.0 ?
6 0.581 0.847 0.667 23.8 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq_sq_pl
_database_code_depnum_ccdc_archive 'CCDC 2080460'
loop_
_audit_author_name
_audit_author_address
'Fei Li'
;Department of Chemistry, Anhui University, Hefei
China
;
_audit_update_record             
;
2021-04-27 deposited with the CCDC.	2021-08-31 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C86 H17 Br N2), C S2'
_chemical_formula_sum            'C173 H34 Br2 N4 S2'
_chemical_formula_weight         2391.98
_chemical_melting_point          ?
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8089(3)
_cell_length_b                   19.3737(5)
_cell_length_c                   23.3923(6)
_cell_angle_alpha                66.123(2)
_cell_angle_beta                 79.414(2)
_cell_angle_gamma                70.079(2)
_cell_volume                     5372.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.06
_cell_measurement_theta_min      4.02
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            51212
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.704
_diffrn_reflns_theta_min         3.563
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15453
_reflns_number_total             19362
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1630
_refine_ls_number_reflns         19362
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1594P)²+1.2142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2201
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C030-C04K
 1.51 with sigma of 0.02
 C04K-C030
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C03W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04Z) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02K) = Uanis(C058)
Uanis(C033) = Uanis(C04I)
Uanis(C04Z) = Uanis(C01E)
4. Rigid body (RIGU) restrains
 C058
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C02K, C058
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Riding coordinates:
 N005(H005), N00G(H00G)
5.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00U(H00U), C016(H016), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01O(H01O), C01P(H01P), C024(H024), C02C(H02C), C02U(H02U),
 C02Y(H02Y), C036(H036), C037(H037), C03Q(H03Q), C00E(H00E), C00M(H00M),
 C00O(H00O), C01H(H01H), C01J(H01J), C01L(H01L), C01R(H01R), C023(H023),
 C029(H029), C02F(H02F), C02P(H02P), C02Q(H02Q), C02W(H02W), C038(H038),
 C03P(H03P), C03S(H03S)
5.c Fitted hexagon refined as free rotating group:
 C03D(C02O,C012,C032,C054,C04T), C03L(C051,C04I,C02B,C04L,C03E), C04G(C059,
 C05D,C04K,C030,C055), C03N(C041,C040,C04D,C04E,C02M), C011(C046,C04U,C02X,C02K,
 C019), C04V(C01A,C02N,C04R,C03V,C03O), C04X(C04J,C04S,C05L,C048,C058),
 C04Y(C04F,C04Q,C03I,C02H,C04P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 1.13016(4) 0.14341(3) 0.19094(3) 0.05221(17) Uani 1 1 d . . . . .
N005 N 0.8880(3) 0.4538(2) 0.01173(18) 0.0425(9) Uani 1 1 d . . . . .
H005 H 0.903925 0.489688 -0.021642 0.051 Uiso 1 1 d R . . . .
N00A N 0.6036(3) 0.8071(2) 0.01413(18) 0.0359(7) Uani 1 1 d . . . . .
C00D C 0.5999(4) 0.7291(3) 0.0453(2) 0.0385(9) Uani 1 1 d . . . . .
C00F C 0.9580(4) 0.3853(3) 0.0485(2) 0.0414(10) Uani 1 1 d . . . . .
C00H C 0.4703(3) 0.6589(3) 0.0770(2) 0.0372(9) Uani 1 1 d . . . . .
H00H H 0.402611 0.658969 0.078046 0.045 Uiso 1 1 calc R . . . .
C00K C 0.5275(3) 0.4671(2) 0.09547(16) 0.0298(8) Uani 1 1 d . . . . .
C00L C 0.4969(3) 0.7287(3) 0.0480(2) 0.0372(9) Uani 1 1 d . . . . .
C00N C 0.4281(3) 0.4702(3) 0.0794(2) 0.0410(10) Uani 1 1 d . . . . .
C00Q C 0.5039(3) 0.8577(3) -0.00099(19) 0.0363(9) Uani 1 1 d . . . . .
C00S C 0.6048(3) 0.4034(3) 0.09320(19) 0.0384(9) Uani 1 1 d . . . . .
C00U C 0.4695(4) 0.9389(3) -0.0306(2) 0.0424(10) Uani 1 1 d . . . . .
H00U H 0.515448 0.968694 -0.044068 0.051 Uiso 1 1 calc R . . . .
C00Y C 0.7942(3) 0.3859(3) 0.0906(2) 0.0362(9) Uani 1 1 d . . . . .
C010 C 0.4059(4) 0.1299(3) 0.3058(3) 0.0523(13) Uani 1 1 d . . . . .
C014 C 0.5467(4) 0.5891(3) 0.1043(2) 0.0374(9) Uani 1 1 d . . . . .
C015 C 0.4355(4) 0.8099(3) 0.0188(2) 0.0367(9) Uani 1 1 d . . . . .
C016 C 0.3327(4) 0.8474(3) 0.0071(2) 0.0456(10) Uani 1 1 d . . . . .
H016 H 0.286538 0.817855 0.019118 0.055 Uiso 1 1 calc R . . . .
C01B C 0.6923(3) 0.8324(2) 0.0100(2) 0.0341(8) Uani 1 1 d . . . . .
C01C C 0.7186(4) 0.8852(3) -0.0474(2) 0.0436(10) Uani 1 1 d . . . . .
H01C H 0.679653 0.904424 -0.082076 0.052 Uiso 1 1 calc R . . . .
C01E C 0.6767(5) 0.6597(4) 0.0699(2) 0.0640(12) Uani 1 1 d . . . . .
H01E H 0.744846 0.659584 0.066785 0.077 Uiso 1 1 calc R . . . .
C01F C 0.7902(3) 0.4530(2) 0.0367(2) 0.0364(9) Uani 1 1 d . . . . .
H01F H 0.729903 0.491697 0.019982 0.044 Uiso 1 1 calc R . . . .
C01G C 0.9537(3) 0.2703(3) 0.1422(2) 0.0392(9) Uani 1 1 d . . . . .
H01G H 0.918808 0.242712 0.177204 0.047 Uiso 1 1 calc R . . . .
C01M C 0.7052(4) 0.3183(3) 0.2454(3) 0.0537(13) Uani 1 1 d . . . . .
C01N C 0.9013(3) 0.3417(3) 0.0990(2) 0.0366(9) Uani 1 1 d . . . . .
C01O C 0.8072(4) 0.9085(3) -0.0509(3) 0.0544(13) Uani 1 1 d . . . . .
H01O H 0.823852 0.946327 -0.087764 0.065 Uiso 1 1 calc R . . . .
C01P C 0.2978(4) 0.9286(3) -0.0225(3) 0.0533(12) Uani 1 1 d . . . . .
H01P H 0.228542 0.953181 -0.031038 0.064 Uiso 1 1 calc R . . . .
C01Q C 0.5218(3) 0.5111(3) 0.1381(2) 0.0351(9) Uani 1 1 d . . . . .
C01U C 0.2498(4) 0.2364(3) 0.2625(3) 0.0474(11) Uani 1 1 d . . . . .
C01W C 0.4930(6) 0.1537(4) 0.3721(3) 0.0653(17) Uani 1 1 d . . . . .
C01X C 1.0592(4) 0.2406(3) 0.1323(2) 0.0421(10) Uani 1 1 d . . . . .
C01Y C 0.6735(3) 0.3879(3) 0.1876(2) 0.0386(9) Uani 1 1 d . . . . .
C020 C 0.7021(3) 0.3657(2) 0.1293(2) 0.0365(9) Uani 1 1 d . . . . .
C021 C 0.6343(6) 0.2358(4) 0.3460(4) 0.073(2) Uani 1 1 d . . . . .
C024 C 0.6509(3) 0.5914(3) 0.09874(19) 0.0348(8) Uani 1 1 d . . . . .
H024 H 0.702653 0.544432 0.115528 0.042 Uiso 1 1 calc R . . . .
C027 C 0.3991(5) 0.1533(3) 0.3559(3) 0.0560(13) Uani 1 1 d . . . . .
C02C C 1.1137(4) 0.2833(3) 0.0818(3) 0.0483(11) Uani 1 1 d . . . . .
H02C H 1.184968 0.262960 0.077505 0.058 Uiso 1 1 calc R . . . .
C02D C 0.2387(4) 0.2627(4) 0.3123(3) 0.0535(13) Uani 1 1 d . . . . .
C02E C 0.4374(8) 0.4031(5) 0.0634(2) 0.101(4) Uani 1 1 d . . . . .
C02R C 0.3508(7) 0.2680(5) 0.3800(3) 0.078(2) Uani 1 1 d . . . . .
C02S C 0.5712(5) 0.3539(4) 0.0719(3) 0.0555(14) Uani 1 1 d . . . . .
C02U C 1.0641(3) 0.3546(3) 0.0383(2) 0.0398(9) Uani 1 1 d . . . . .
H02U H 1.099842 0.381530 0.003419 0.048 Uiso 1 1 calc R . . . .
C02Y C 0.7530(3) 0.8002(3) 0.0606(2) 0.0396(9) Uani 1 1 d . . . . .
H02Y H 0.736409 0.763188 0.098053 0.048 Uiso 1 1 calc R . . . .
C031 C 0.5940(4) 0.4515(3) 0.19129(19) 0.0432(11) Uani 1 1 d . . . . .
C033 C 0.3333(5) 0.1687(4) 0.2599(4) 0.0716(13) Uani 1 1 d . . . . .
C035 C 0.5399(7) 0.2667(5) 0.3747(4) 0.082(2) Uani 1 1 d . . . . .
C036 C 0.3665(4) 0.9745(3) -0.0398(3) 0.0534(12) Uani 1 1 d . . . . .
H036 H 0.341421 1.029316 -0.057587 0.064 Uiso 1 1 calc R . . . .
C037 C 0.8670(4) 0.8774(3) -0.0026(3) 0.0559(13) Uani 1 1 d . . . . .
H037 H 0.926862 0.891357 -0.007178 0.067 Uiso 1 1 calc R . . . .
C039 C 0.3157(5) 0.2201(4) 0.3588(2) 0.0535(13) Uani 1 1 d . . . . .
C03B C 0.3410(5) 0.4974(5) 0.1130(3) 0.089(3) Uani 1 1 d . . . . .
C03D C 0.4094(6) 0.2772(3) 0.09877(17) 0.162(8) Uani 1 1 d . . . . .
C02O C 0.3413(4) 0.2451(2) 0.1453(2) 0.079(2) Uani 1 1 d G . . . .
C012 C 0.3788(3) 0.1762(2) 0.19610(17) 0.0516(12) Uani 1 1 d G . . . .
C032 C 0.4844(3) 0.1396(2) 0.2004(2) 0.086(3) Uani 1 1 d G . . . .
C054 C 0.5526(3) 0.1718(4) 0.1539(3) 0.137(6) Uani 1 1 d G . . . .
C04T C 0.5151(5) 0.2406(4) 0.1031(2) 0.105(4) Uani 1 1 d G . . . .
C03J C 0.5080(5) 0.1046(3) 0.2772(4) 0.0716(19) Uani 1 1 d . . . . .
C05K C 0.5944(6) 0.1088(4) 0.2903(5) 0.093(3) Uani 1 1 d . . . . .
C03K C 0.6661(7) 0.1807(5) 0.3245(3) 0.085(2) Uani 1 1 d . . . . .
C03L C 0.2603(3) 0.4444(2) 0.12281(18) 0.085(2) Uani 1 1 d . . . . .
C051 C 0.2123(3) 0.4420(2) 0.1810(2) 0.0737(18) Uani 1 1 d G . . . .
C04I C 0.1897(3) 0.3737(3) 0.22307(18) 0.0716(13) Uani 1 1 d G . . . .
C02B C 0.2152(3) 0.3078(2) 0.2070(2) 0.0736(19) Uani 1 1 d G . . . .
C04L C 0.2633(4) 0.3101(3) 0.1488(2) 0.101(3) Uani 1 1 d G . . . .
C03E C 0.2858(4) 0.3785(3) 0.10673(16) 0.104(4) Uani 1 1 d G . . . .
C04G C 0.2550(3) 0.4865(3) 0.2058(2) 0.093(3) Uani 1 1 d . . . . .
C059 C 0.2727(3) 0.4611(3) 0.2687(2) 0.103(4) Uani 1 1 d G . . . .
C05D C 0.3628(4) 0.4628(3) 0.2858(2) 0.105(4) Uani 1 1 d G . . . .
C04K C 0.4353(3) 0.4898(3) 0.2401(3) 0.111(4) Uani 1 1 d DG . . . .
C030 C 0.4177(3) 0.5151(2) 0.1771(2) 0.0643(17) Uani 1 1 d DG . . . .
C055 C 0.3275(3) 0.5135(3) 0.15999(19) 0.090(3) Uani 1 1 d G . . . .
C04O C 0.2468(6) 0.3863(6) 0.3142(5) 0.084(3) Uani 1 1 d . . . . .
C02I C 0.2061(4) 0.3470(4) 0.2932(3) 0.0562(14) Uani 1 1 d . . . . .
C03N C 0.7318(3) 0.2473(2) 0.22315(18) 0.092(3) Uani 1 1 d . . . . .
C041 C 0.7084(4) 0.1787(2) 0.26395(16) 0.095(3) Uani 1 1 d G . . . .
C040 C 0.6677(4) 0.1387(2) 0.2415(2) 0.086(3) Uani 1 1 d G . . . .
C04D C 0.6503(3) 0.1672(3) 0.1782(2) 0.106(4) Uani 1 1 d G . . . .
C04E C 0.6737(3) 0.2357(3) 0.13739(16) 0.079(2) Uani 1 1 d G . . . .
C02M C 0.7144(3) 0.2758(2) 0.15986(16) 0.0474(11) Uani 1 1 d G . . . .
C03Q C 0.8414(4) 0.8249(3) 0.0541(3) 0.0507(11) Uani 1 1 d . . . . .
H03Q H 0.881932 0.805716 0.088050 0.061 Uiso 1 1 calc R . . . .
C03W C 0.4705(8) 0.2314(7) 0.3894(3) 0.101(3) Uani 1 1 d . U . . .
C042 C 0.6549(8) 0.3196(8) 0.2997(3) 0.110(4) Uani 1 1 d . . . . .
C047 C 0.5804(6) 0.1312(5) 0.3404(3) 0.087(2) Uani 1 1 d . . . . .
C049 C 0.3836(7) 0.3564(5) 0.0765(4) 0.083(2) Uani 1 1 d . . . . .
C056 C 0.6015(8) 0.2749(5) 0.0912(4) 0.093(3) Uani 1 1 d . . . . .
C04N C 0.4019(6) 0.3909(7) 0.3431(5) 0.096(3) Uani 1 1 d . . . . .
C03Y C 0.5027(12) 0.3493(5) 0.3539(3) 0.117(4) Uani 1 1 d . . . . .
C03T C 0.5787(7) 0.3785(4) 0.3067(4) 0.0714(18) Uani 1 1 d . . . . .
C00R C 0.5446(4) 0.4454(4) 0.2543(2) 0.0519(13) Uani 1 1 d . . . . .
C05I C 0.3130(11) 0.3446(5) 0.3563(5) 0.118(5) Uani 1 1 d . . . . .
Br2 Br 0.05097(4) 0.46719(4) 0.87630(3) 0.0612(2) Uani 1 1 d . . . . .
N006 N 0.0283(3) 0.6026(2) 0.41785(18) 0.0377(8) Uani 1 1 d . . . . .
N00G N 0.2217(3) 0.6364(3) 0.6264(2) 0.0473(9) Uani 1 1 d . . . . .
H00G H 0.205534 0.684421 0.600134 0.057 Uiso 1 1 d R . . . .
C007 C 0.2256(3) 0.5280(3) 0.7108(2) 0.0376(9) Uani 1 1 d . . . . .
C00B C -0.0203(3) 0.6492(3) 0.4545(2) 0.0398(9) Uani 1 1 d . . . . .
C00C C 0.1744(3) 0.6110(3) 0.6824(2) 0.0425(10) Uani 1 1 d . . . . .
C00E C 0.1900(3) 0.4839(3) 0.7713(2) 0.0422(10) Uani 1 1 d . . . . .
H00E H 0.221056 0.430000 0.791267 0.051 Uiso 1 1 calc R . . . .
C00I C 0.0025(3) 0.6188(3) 0.3558(2) 0.0383(9) Uani 1 1 d . . . . .
C00J C 0.3050(3) 0.5086(3) 0.6668(2) 0.0389(9) Uani 1 1 d . . . . .
C00M C -0.1079(3) 0.7131(3) 0.4427(2) 0.0420(10) Uani 1 1 d . . . . .
H00M H -0.144339 0.731109 0.407212 0.050 Uiso 1 1 calc R . . . .
C00O C 0.2992(4) 0.5766(3) 0.6154(2) 0.0439(10) Uani 1 1 d . . . . .
H00O H 0.341345 0.581149 0.578918 0.053 Uiso 1 1 calc R . . . .
C00P C 0.5286(4) 0.3841(3) 0.5337(2) 0.0401(9) Uani 1 1 d . . . . .
C00T C 0.6232(4) 0.0707(3) 0.8245(2) 0.0503(12) Uani 1 1 d . . . . .
C00V C 0.1088(3) 0.5402(3) 0.4495(2) 0.0370(9) Uani 1 1 d . . . . .
C00W C 0.8349(4) 0.1160(3) 0.7144(3) 0.0492(11) Uani 1 1 d . . . . .
C00Z C 0.1076(3) 0.5253(3) 0.7983(2) 0.0465(11) Uani 1 1 d . . . . .
C011 C 0.3297(3) 0.36166(16) 0.68780(15) 0.0444(11) Uani 1 1 d . . . . .
C046 C 0.3431(3) 0.3107(2) 0.74991(14) 0.076(2) Uani 1 1 d G . . . .
C04U C 0.3415(3) 0.2333(2) 0.76820(14) 0.145(6) Uani 1 1 d G . . . .
C02X C 0.3267(3) 0.20682(16) 0.7244(2) 0.121(5) Uani 1 1 d G . . . .
C02K C 0.3133(3) 0.2577(2) 0.66227(18) 0.0730(13) Uani 1 1 d G U . . .
C019 C 0.3148(3) 0.33515(17) 0.64398(13) 0.0407(10) Uani 1 1 d G . . . .
C013 C 0.0313(3) 0.6141(3) 0.5105(2) 0.0371(9) Uani 1 1 d . . . . .
C017 C 0.5429(6) 0.3190(4) 0.5168(2) 0.071(2) Uani 1 1 d . . . . .
C018 C 0.1137(3) 0.5447(2) 0.5066(2) 0.0336(8) Uani 1 1 d . . . . .
C01D C 0.3815(3) 0.4272(3) 0.6730(2) 0.0405(9) Uani 1 1 d . . . . .
C01H C 0.1817(4) 0.4812(3) 0.4315(2) 0.0397(9) Uani 1 1 d . . . . .
H01H H 0.179901 0.479130 0.392708 0.048 Uiso 1 1 calc R . . . .
C01I C 0.3487(3) 0.3696(3) 0.5747(2) 0.0445(10) Uani 1 1 d . . . . .
C01J C 0.1895(3) 0.4894(3) 0.5498(2) 0.0413(10) Uani 1 1 d . . . . .
H01J H 0.191494 0.492066 0.588386 0.050 Uiso 1 1 calc R . . . .
C01K C 0.4489(3) 0.4312(2) 0.61273(19) 0.0382(9) Uani 1 1 d . . . . .
C01L C 0.2575(4) 0.4253(3) 0.4728(3) 0.0490(11) Uani 1 1 d . . . . .
H01L H 0.305246 0.384821 0.461839 0.059 Uiso 1 1 calc R . . . .
C01R C -0.0872(4) 0.7164(3) 0.5424(2) 0.0494(11) Uani 1 1 d . . . . .
H01R H -0.110235 0.740201 0.571879 0.059 Uiso 1 1 calc R . . . .
C01T C 0.7824(4) 0.0951(3) 0.7759(2) 0.0508(12) Uani 1 1 d . . . . .
C01V C 0.6570(11) 0.2663(5) 0.5203(3) 0.127(5) Uani 1 1 d . . . . .
C01Z C 0.4331(3) 0.4065(3) 0.57020(19) 0.0375(9) Uani 1 1 d . . . . .
C022 C 0.2622(3) 0.4297(3) 0.5304(2) 0.0391(9) Uani 1 1 d . . . . .
C023 C -0.0024(3) 0.6495(3) 0.5542(2) 0.0390(9) Uani 1 1 d . . . . .
H023 H 0.031289 0.628600 0.591220 0.047 Uiso 1 1 calc R . . . .
C025 C 0.7011(4) 0.0212(3) 0.7443(3) 0.0538(13) Uani 1 1 d . . . . .
C029 C 0.0018(3) 0.5542(3) 0.3410(2) 0.0417(10) Uani 1 1 d . . . . .
H029 H 0.016845 0.503035 0.370831 0.050 Uiso 1 1 calc R . . . .
C02A C 0.5529(4) 0.4304(3) 0.6120(3) 0.0543(13) Uani 1 1 d . . . . .
C02F C -0.0217(4) 0.5697(4) 0.2818(3) 0.0540(12) Uani 1 1 d . . . . .
H02F H -0.019892 0.528153 0.270858 0.065 Uiso 1 1 calc R . . . .
C00X C 0.8409(3) 0.1978(3) 0.6919(3) 0.0454(10) Uani 1 1 d . . . . .
C03U C 0.8313(4) 0.2431(6) 0.6275(3) 0.094(3) Uani 1 1 d . . . . .
C02Z C 0.7576(5) 0.3363(4) 0.6142(3) 0.0642(17) Uani 1 1 d . . . . .
C04M C 0.7209(6) 0.3506(6) 0.6672(5) 0.092(3) Uani 1 1 d . . . . .
C02J C 0.8202(3) 0.0897(3) 0.6702(3) 0.0467(11) Uani 1 1 d . . . . .
C02L C 0.6129(5) 0.3980(4) 0.5542(3) 0.0712(19) Uani 1 1 d . . . . .
C02P C -0.0212(3) 0.6932(3) 0.3112(2) 0.0433(10) Uani 1 1 d . . . . .
H02P H -0.020072 0.735162 0.320670 0.052 Uiso 1 1 calc R . . . .
C02Q C 0.0583(3) 0.6070(3) 0.7724(3) 0.0496(12) Uani 1 1 d . . . . .
H02Q H 0.004482 0.631863 0.794398 0.060 Uiso 1 1 calc R . . . .
C02W C -0.1394(4) 0.7494(3) 0.4861(3) 0.0479(11) Uani 1 1 d . . . . .
H02W H -0.194666 0.795277 0.478334 0.057 Uiso 1 1 calc R . . . .
C034 C 0.5567(5) 0.3927(5) 0.7095(6) 0.090(3) Uani 1 1 d . . . . .
C038 C 0.0929(4) 0.6502(3) 0.7119(3) 0.0442(10) Uani 1 1 d . . . . .
H038 H 0.061149 0.704072 0.692576 0.053 Uiso 1 1 calc R . . . .
C03A C 0.6068(8) 0.1317(5) 0.8424(3) 0.087(2) Uani 1 1 d . . . . .
C03F C 0.7516(4) 0.0443(3) 0.6847(3) 0.0506(12) Uani 1 1 d . . . . .
C03G C 0.4562(4) 0.3904(3) 0.7263(2) 0.0458(10) Uani 1 1 d . . . . .
C03H C 0.7304(4) 0.2935(4) 0.5416(3) 0.0602(15) Uani 1 1 d . . . . .
C03M C 0.7171(4) 0.0469(3) 0.7893(2) 0.0530(13) Uani 1 1 d . . . . .
C03P C -0.0469(4) 0.7075(4) 0.2525(2) 0.0526(13) Uani 1 1 d . . . . .
H03P H -0.063462 0.758611 0.222691 0.063 Uiso 1 1 calc R . . . .
C03S C -0.0478(4) 0.6456(4) 0.2383(2) 0.0569(14) Uani 1 1 d . . . . .
H03S H -0.066229 0.655114 0.198878 0.068 Uiso 1 1 calc R . . . .
C03X C 0.6928(4) 0.0638(3) 0.6319(3) 0.0579(14) Uani 1 1 d . . . . .
C03Z C 0.7063(5) 0.3548(4) 0.5597(3) 0.0645(15) Uani 1 1 d . . . . .
C043 C 0.8111(4) 0.1471(3) 0.6071(3) 0.0574(14) Uani 1 1 d . . . . .
C044 C 0.5928(6) 0.0599(5) 0.6474(6) 0.092(3) Uani 1 1 d . . . . .
C04A C 0.7238(7) 0.1328(5) 0.5772(3) 0.106(3) Uani 1 1 d . U . . .
C04C C 0.6608(6) 0.1909(4) 0.5397(3) 0.0719(17) Uani 1 1 d . . . . .
C04H C 0.6092(7) 0.4113(4) 0.6567(4) 0.0758(19) Uani 1 1 d . . . . .
C04V C 0.4894(4) 0.2683(3) 0.5342(2) 0.0750(19) Uani 1 1 d . . . . .
C01A C 0.3957(3) 0.2871(2) 0.5668(3) 0.087(3) Uani 1 1 d G . . . .
C02N C 0.3625(3) 0.2276(3) 0.6151(3) 0.105(4) Uani 1 1 d G . . . .
C04R C 0.4230(3) 0.1493(3) 0.6308(3) 0.113(4) Uani 1 1 d G . . . .
C03V C 0.5167(3) 0.1305(2) 0.5981(3) 0.130(5) Uani 1 1 d G . . . .
C03O C 0.5499(3) 0.1900(3) 0.5498(2) 0.110(4) Uani 1 1 d G . . . .
C04X C 0.4387(3) 0.0961(3) 0.6951(2) 0.107(4) Uani 1 1 d . . . . .
C04J C 0.3906(3) 0.1212(3) 0.7439(2) 0.099(4) Uani 1 1 d G . . . .
C04S C 0.4441(4) 0.0980(3) 0.79672(19) 0.092(3) Uani 1 1 d G . . . .
C05L C 0.5456(4) 0.0497(3) 0.8007(2) 0.094(3) Uani 1 1 d G . . . .
C048 C 0.5936(3) 0.0246(2) 0.7519(3) 0.096(3) Uani 1 1 d G . . . .
C058 C 0.5402(3) 0.0478(3) 0.6991(3) 0.0730(13) Uani 1 1 d G U . . .
C04Y C 0.6316(3) 0.3222(2) 0.7605(3) 0.112(4) Uani 1 1 d . . . . .
C04F C 0.5982(3) 0.2631(3) 0.8091(2) 0.095(3) Uani 1 1 d G . . . .
C04Q C 0.6593(4) 0.1848(3) 0.8259(2) 0.090(3) Uani 1 1 d G . . . .
C03I C 0.7537(4) 0.1657(3) 0.7940(2) 0.086(3) Uani 1 1 d G . . . .
C02H C 0.7871(3) 0.2248(3) 0.7453(2) 0.115(4) Uani 1 1 d G . . . .
C04P C 0.7260(4) 0.3031(3) 0.7285(3) 0.090(3) Uani 1 1 d G . . . .
C04Z C 0.4268(5) 0.3162(4) 0.7810(2) 0.0640(12) Uani 1 1 d . U . . .
C02G C 0.4261(5) 0.1548(5) 0.8166(2) 0.0686(19) Uani 1 1 d . . . . .
C04B C 0.4873(10) 0.1904(5) 0.8349(3) 0.114(3) Uani 1 1 d . U . . .
C04W C 0.4931(7) 0.2657(5) 0.8188(4) 0.085(2) Uani 1 1 d . . . . .
C05E C 0.8105(5) 0.2240(4) 0.5840(4) 0.0729(18) Uani 1 1 d . . . . .
S1 S 0.16101(18) 0.71122(19) 0.13939(12) 0.1000(7) Uani 1 1 d . . . . .
S0AA S 0.1396(2) 0.7064(2) 0.01491(16) 0.1227(11) Uani 1 1 d . . . . .
C10 C 0.1497(4) 0.7098(4) 0.0769(3) 0.0628(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 C01X 1.880(4) . ?
N005 H005 0.8616 . ?
N005 C00F 1.394(5) . ?
N005 C01F 1.373(6) . ?
N00A C00D 1.401(6) . ?
N00A C00Q 1.401(6) . ?
N00A C01B 1.441(5) . ?
C00D C00L 1.415(6) . ?
C00D C01E 1.375(7) . ?
C00F C01N 1.422(6) . ?
C00F C02U 1.396(6) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.388(6) . ?
C00H C014 1.389(7) . ?
C00K C00N 1.463(5) . ?
C00K C00S 1.341(6) . ?
C00K C01Q 1.529(6) . ?
C00L C015 1.448(6) . ?
C00N C02E 1.454(10) . ?
C00N C03B 1.378(7) . ?
C00Q C00U 1.381(6) . ?
C00Q C015 1.433(6) . ?
C00S C020 1.518(6) . ?
C00S C02S 1.468(7) . ?
C00U H00U 0.9300 . ?
C00U C036 1.367(7) . ?
C00Y C01F 1.390(6) . ?
C00Y C01N 1.438(6) . ?
C00Y C020 1.489(5) . ?
C010 C027 1.397(9) . ?
C010 C033 1.397(9) . ?
C010 C03J 1.457(8) . ?
C014 C01Q 1.521(6) . ?
C014 C024 1.435(6) . ?
C015 C016 1.377(7) . ?
C016 H016 0.9300 . ?
C016 C01P 1.382(7) . ?
C01B C01C 1.395(6) . ?
C01B C02Y 1.378(7) . ?
C01C H01C 0.9300 . ?
C01C C01O 1.420(7) . ?
C01E H01E 0.9300 . ?
C01E C024 1.358(9) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01N 1.383(6) . ?
C01G C01X 1.386(7) . ?
C01M C01Y 1.476(6) . ?
C01M C03N 1.569(8) . ?
C01M C042 1.336(10) . ?
C01O H01O 0.9300 . ?
C01O C037 1.332(9) . ?
C01P H01P 0.9300 . ?
C01P C036 1.413(8) . ?
C01Q C031 1.544(7) . ?
C01Q C030 1.551(5) . ?
C01U C02D 1.417(8) . ?
C01U C033 1.436(9) . ?
C01U C02B 1.466(7) . ?
C01W C027 1.419(9) . ?
C01W C03W 1.629(13) . ?
C01W C047 1.331(11) . ?
C01X C02C 1.397(7) . ?
C01Y C020 1.537(7) . ?
C01Y C031 1.363(7) . ?
C020 C02M 1.552(5) . ?
C021 C035 1.407(12) . ?
C021 C03K 1.274(11) . ?
C021 C042 1.634(12) . ?
C024 H024 0.9300 . ?
C027 C039 1.427(9) . ?
C02C H02C 0.9300 . ?
C02C C02U 1.374(7) . ?
C02D C039 1.447(9) . ?
C02D C02I 1.432(8) . ?
C02E C02S 1.772(13) . ?
C02E C049 1.271(10) . ?
C02R C039 1.451(8) . ?
C02R C03W 1.579(14) . ?
C02R C05I 1.303(12) . ?
C02S C056 1.340(10) . ?
C02U H02U 0.9300 . ?
C02Y H02Y 0.9300 . ?
C02Y C03Q 1.418(7) . ?
C031 C00R 1.482(6) . ?
C033 C012 1.479(9) . ?
C035 C03W 1.281(12) . ?
C035 C03Y 1.401(12) . ?
C036 H036 0.9300 . ?
C037 H037 0.9300 . ?
C037 C03Q 1.378(8) . ?
C03B C03L 1.686(11) . ?
C03B C055 1.225(10) . ?
C03D C02O 1.3900 . ?
C03D C04T 1.3900 . ?
C03D C049 1.341(10) . ?
C02O C012 1.3900 . ?
C02O C04L 1.373(6) . ?
C012 C032 1.3900 . ?
C032 C054 1.3900 . ?
C032 C03J 1.696(10) . ?
C054 C04T 1.3900 . ?
C054 C04D 1.520(7) . ?
C04T C056 1.488(11) . ?
C03J C05K 1.319(11) . ?
C05K C040 1.450(10) . ?
C05K C047 1.368(15) . ?
C03K C041 1.439(9) . ?
C03K C047 1.667(13) . ?
C03L C051 1.3900 . ?
C03L C03E 1.3900 . ?
C051 C04I 1.3900 . ?
C051 C04G 1.518(6) . ?
C04I C02B 1.3900 . ?
C04I C02I 1.542(8) . ?
C02B C04L 1.3900 . ?
C04L C03E 1.3900 . ?
C03E C049 1.416(11) . ?
C04G C059 1.3900 . ?
C04G C055 1.3900 . ?
C059 C05D 1.3900 . ?
C059 C04O 1.526(11) . ?
C05D C04K 1.3900 . ?
C05D C04N 1.505(13) . ?
C04K C030 1.3900 . ?
C04K C00R 1.481(7) . ?
C030 C055 1.3900 . ?
C04O C02I 1.354(9) . ?
C04O C05I 1.282(15) . ?
C03N C041 1.3900 . ?
C03N C02M 1.3900 . ?
C041 C040 1.3900 . ?
C040 C04D 1.3900 . ?
C04D C04E 1.3900 . ?
C04E C02M 1.3900 . ?
C04E C056 1.398(12) . ?
C03Q H03Q 0.9300 . ?
C042 C03T 1.306(15) . ?
C04N C03Y 1.362(15) . ?
C04N C05I 1.670(16) . ?
C03Y C03T 1.454(16) . ?
C03T C00R 1.383(9) . ?
Br2 C00Z 1.902(5) . ?
N006 C00B 1.415(6) . ?
N006 C00I 1.442(6) . ?
N006 C00V 1.381(6) . ?
N00G H00G 0.8598 . ?
N00G C00C 1.329(7) . ?
N00G C00O 1.360(6) . ?
C007 C00C 1.435(7) . ?
C007 C00E 1.424(7) . ?
C007 C00J 1.422(6) . ?
C00B C00M 1.378(6) . ?
C00B C013 1.406(6) . ?
C00C C038 1.370(7) . ?
C00E H00E 0.9300 . ?
C00E C00Z 1.364(7) . ?
C00I C029 1.430(7) . ?
C00I C02P 1.365(7) . ?
C00J C00O 1.367(7) . ?
C00J C01D 1.536(6) . ?
C00M H00M 0.9300 . ?
C00M C02W 1.385(7) . ?
C00O H00O 0.9300 . ?
C00P C017 1.412(8) . ?
C00P C01Z 1.467(6) . ?
C00P C02L 1.476(8) . ?
C00T C03A 1.346(11) . ?
C00T C03M 1.442(8) . ?
C00T C05L 1.524(8) . ?
C00V C018 1.389(7) . ?
C00V C01H 1.395(6) . ?
C00W C01T 1.452(8) . ?
C00W C00X 1.480(8) . ?
C00W C02J 1.395(8) . ?
C00Z C02Q 1.407(8) . ?
C011 C046 1.3900 . ?
C011 C019 1.3900 . ?
C011 C01D 1.553(6) . ?
C046 C04U 1.3900 . ?
C046 C04Z 1.527(8) . ?
C04U C02X 1.3900 . ?
C04U C02G 1.685(8) . ?
C02X C02K 1.3900 . ?
C02X C04J 1.509(5) . ?
C02K C019 1.3900 . ?
C02K C02N 1.412(6) . ?
C019 C01I 1.533(6) . ?
C013 C018 1.459(6) . ?
C013 C023 1.381(7) . ?
C017 C01V 1.554(14) . ?
C017 C04V 1.318(10) . ?
C018 C01J 1.419(6) . ?
C01D C01K 1.529(6) . ?
C01D C03G 1.543(7) . ?
C01H H01H 0.9300 . ?
C01H C01L 1.397(6) . ?
C01I C01Z 1.531(7) . ?
C01I C022 1.544(6) . ?
C01I C01A 1.580(6) . ?
C01J H01J 0.9300 . ?
C01J C022 1.421(7) . ?
C01K C01Z 1.342(7) . ?
C01K C02A 1.428(7) . ?
C01L H01L 0.9300 . ?
C01L C022 1.399(8) . ?
C01R H01R 0.9300 . ?
C01R C023 1.387(7) . ?
C01R C02W 1.420(7) . ?
C01T C03M 1.420(9) . ?
C01T C03I 1.499(7) . ?
C01V C03H 1.521(16) . ?
C01V C04C 1.327(12) . ?
C023 H023 0.9300 . ?
C025 C03F 1.407(8) . ?
C025 C03M 1.410(9) . ?
C025 C048 1.444(7) . ?
C029 H029 0.9300 . ?
C029 C02F 1.369(7) . ?
C02A C02L 1.682(11) . ?
C02A C04H 1.275(10) . ?
C02F H02F 0.9300 . ?
C02F C03S 1.376(9) . ?
C00X C03U 1.406(8) . ?
C00X C02H 1.521(7) . ?
C03U C02Z 1.674(12) . ?
C03U C05E 1.319(12) . ?
C02Z C04M 1.352(11) . ?
C02Z C03Z 1.430(9) . ?
C04M C04H 1.579(13) . ?
C04M C04P 1.354(12) . ?
C02J C03F 1.413(8) . ?
C02J C043 1.440(8) . ?
C02L C03Z 1.272(9) . ?
C02P H02P 0.9300 . ?
C02P C03P 1.376(7) . ?
C02Q H02Q 0.9300 . ?
C02Q C038 1.413(8) . ?
C02W H02W 0.9300 . ?
C034 C03G 1.382(9) . ?
C034 C04H 1.292(13) . ?
C034 C04Y 1.591(10) . ?
C038 H038 0.9300 . ?
C03A C04Q 1.348(11) . ?
C03A C04B 1.647(15) . ?
C03F C03X 1.452(8) . ?
C03G C04Z 1.608(9) . ?
C03H C03Z 1.336(10) . ?
C03H C05E 1.526(10) . ?
C03P H03P 0.9300 . ?
C03P C03S 1.371(9) . ?
C03S H03S 0.9300 . ?
C03X C044 1.382(11) . ?
C03X C04A 1.552(13) . ?
C043 C04A 1.647(13) . ?
C043 C05E 1.361(10) . ?
C044 C03V 1.579(10) . ?
C044 C058 1.268(12) . ?
C04A C04C 1.268(10) . ?
C04C C03O 1.511(9) . ?
C04V C01A 1.3900 . ?
C04V C03O 1.3900 . ?
C01A C02N 1.3900 . ?
C02N C04R 1.3900 . ?
C04R C03V 1.3900 . ?
C04R C04X 1.444(7) . ?
C03V C03O 1.3900 . ?
C04X C04J 1.3900 . ?
C04X C058 1.3900 . ?
C04J C04S 1.3900 . ?
C04S C05L 1.3900 . ?
C04S C02G 1.294(10) . ?
C05L C048 1.3900 . ?
C048 C058 1.3900 . ?
C04Y C04F 1.3900 . ?
C04Y C04P 1.3900 . ?
C04F C04Q 1.3900 . ?
C04F C04W 1.414(11) . ?
C04Q C03I 1.3900 . ?
C03I C02H 1.3900 . ?
C02H C04P 1.3900 . ?
C04Z C04W 1.251(10) . ?
C02G C04B 1.464(15) . ?
C04B C04W 1.377(13) . ?
S1 C10 1.511(8) . ?
S0AA C10 1.511(8) . ?

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
C00F N005 H005 125.3 . . ?
C01F N005 H005 126.2 . . ?
C01F N005 C00F 108.4(4) . . ?
C00D N00A C01B 124.5(4) . . ?
C00Q N00A C00D 109.4(3) . . ?
C00Q N00A C01B 124.9(3) . . ?
N00A C00D C00L 108.6(4) . . ?
C01E C00D N00A 130.9(5) . . ?
C01E C00D C00L 120.5(5) . . ?
N005 C00F C01N 108.0(4) . . ?
N005 C00F C02U 130.0(4) . . ?
C02U C00F C01N 121.6(4) . . ?
C00L C00H H00H 120.6 . . ?
C00L C00H C014 118.7(4) . . ?
C014 C00H H00H 120.6 . . ?
C00N C00K C01Q 115.5(4) . . ?
C00S C00K C00N 113.9(4) . . ?
C00S C00K C01Q 124.7(4) . . ?
C00D C00L C015 107.0(4) . . ?
C00H C00L C00D 121.1(4) . . ?
C00H C00L C015 131.8(4) . . ?
C02E C00N C00K 111.2(5) . . ?
C03B C00N C00K 117.9(6) . . ?
C03B C00N C02E 118.9(7) . . ?
N00A C00Q C015 107.6(4) . . ?
C00U C00Q N00A 130.4(4) . . ?
C00U C00Q C015 122.0(4) . . ?
C00K C00S C020 126.3(4) . . ?
C00K C00S C02S 112.0(4) . . ?
C02S C00S C020 117.9(5) . . ?
C00Q C00U H00U 120.7 . . ?
C036 C00U C00Q 118.7(4) . . ?
C036 C00U H00U 120.7 . . ?
C01F C00Y C01N 106.7(4) . . ?
C01F C00Y C020 124.5(4) . . ?
C01N C00Y C020 128.7(4) . . ?
C027 C010 C033 122.3(6) . . ?
C027 C010 C03J 117.6(6) . . ?
C033 C010 C03J 109.6(6) . . ?
C00H C014 C01Q 121.1(4) . . ?
C00H C014 C024 118.5(4) . . ?
C024 C014 C01Q 120.3(4) . . ?
C00Q C015 C00L 107.3(4) . . ?
C016 C015 C00L 134.9(4) . . ?
C016 C015 C00Q 117.9(4) . . ?
C015 C016 H016 119.8 . . ?
C015 C016 C01P 120.3(4) . . ?
C01P C016 H016 119.8 . . ?
C01C C01B N00A 118.1(4) . . ?
C02Y C01B N00A 120.1(4) . . ?
C02Y C01B C01C 121.6(4) . . ?
C01B C01C H01C 121.3 . . ?
C01B C01C C01O 117.4(5) . . ?
C01O C01C H01C 121.3 . . ?
C00D C01E H01E 120.7 . . ?
C024 C01E C00D 118.6(6) . . ?
C024 C01E H01E 120.7 . . ?
N005 C01F C00Y 110.2(4) . . ?
N005 C01F H01F 124.9 . . ?
C00Y C01F H01F 124.9 . . ?
C01N C01G H01G 120.6 . . ?
C01N C01G C01X 118.7(4) . . ?
C01X C01G H01G 120.6 . . ?
C01Y C01M C03N 102.9(4) . . ?
C042 C01M C01Y 118.8(8) . . ?
C042 C01M C03N 124.4(6) . . ?
C00F C01N C00Y 106.6(4) . . ?
C01G C01N C00F 119.2(4) . . ?
C01G C01N C00Y 134.1(4) . . ?
C01C C01O H01O 119.2 . . ?
C037 C01O C01C 121.6(5) . . ?
C037 C01O H01O 119.2 . . ?
C016 C01P H01P 119.7 . . ?
C016 C01P C036 120.6(5) . . ?
C036 C01P H01P 119.7 . . ?
C00K C01Q C031 105.4(4) . . ?
C00K C01Q C030 108.2(3) . . ?
C014 C01Q C00K 113.9(3) . . ?
C014 C01Q C031 113.6(4) . . ?
C014 C01Q C030 115.8(4) . . ?
C031 C01Q C030 98.2(3) . . ?
C02D C01U C033 120.4(6) . . ?
C02D C01U C02B 106.0(5) . . ?
C033 C01U C02B 123.0(5) . . ?
C027 C01W C03W 108.5(7) . . ?
C047 C01W C027 119.6(7) . . ?
C047 C01W C03W 119.1(6) . . ?
C01G C01X Br1 118.6(4) . . ?
C01G C01X C02C 121.3(4) . . ?
C02C C01X Br1 120.0(4) . . ?
C01M C01Y C020 111.7(4) . . ?
C031 C01Y C01M 119.1(5) . . ?
C031 C01Y C020 123.8(4) . . ?
C00S C020 C01Y 105.5(4) . . ?
C00S C020 C02M 106.3(3) . . ?
C00Y C020 C00S 113.4(3) . . ?
C00Y C020 C01Y 115.7(4) . . ?
C00Y C020 C02M 114.3(4) . . ?
C01Y C020 C02M 100.4(3) . . ?
C035 C021 C042 97.9(7) . . ?
C03K C021 C035 133.0(8) . . ?
C03K C021 C042 115.6(8) . . ?
C014 C024 H024 118.8 . . ?
C01E C024 C014 122.5(4) . . ?
C01E C024 H024 118.8 . . ?
C010 C027 C01W 116.0(5) . . ?
C010 C027 C039 117.9(6) . . ?
C01W C027 C039 111.9(6) . . ?
C01X C02C H02C 119.4 . . ?
C02U C02C C01X 121.3(4) . . ?
C02U C02C H02C 119.4 . . ?
C01U C02D C039 117.4(5) . . ?
C01U C02D C02I 113.5(5) . . ?
C02I C02D C039 115.8(5) . . ?
C00N C02E C02S 100.2(4) . . ?
C049 C02E C00N 134.4(10) . . ?
C049 C02E C02S 113.4(8) . . ?
C039 C02R C03W 109.6(7) . . ?
C05I C02R C039 119.3(10) . . ?
C05I C02R C03W 118.2(8) . . ?
C00S C02S C02E 102.6(4) . . ?
C056 C02S C00S 128.0(7) . . ?
C056 C02S C02E 117.4(6) . . ?
C00F C02U H02U 121.2 . . ?
C02C C02U C00F 117.5(4) . . ?
C02C C02U H02U 121.2 . . ?
C01B C02Y H02Y 120.8 . . ?
C01B C02Y C03Q 118.5(4) . . ?
C03Q C02Y H02Y 120.8 . . ?
C01Y C031 C01Q 125.2(4) . . ?
C01Y C031 C00R 116.7(5) . . ?
C00R C031 C01Q 112.7(4) . . ?
C010 C033 C01U 119.9(7) . . ?
C010 C033 C012 113.6(5) . . ?
C01U C033 C012 114.0(5) . . ?
C03W C035 C021 119.1(9) . . ?
C03W C035 C03Y 115.1(11) . . ?
C03Y C035 C021 115.7(9) . . ?
C00U C036 C01P 120.4(5) . . ?
C00U C036 H036 119.8 . . ?
C01P C036 H036 119.8 . . ?
C01O C037 H037 119.5 . . ?
C01O C037 C03Q 121.0(5) . . ?
C03Q C037 H037 119.5 . . ?
C027 C039 C02D 122.1(5) . . ?
C027 C039 C02R 110.1(6) . . ?
C02D C039 C02R 116.1(6) . . ?
C00N C03B C03L 107.9(7) . . ?
C055 C03B C00N 133.0(8) . . ?
C055 C03B C03L 106.2(5) . . ?
C02O C03D C04T 120.0 . . ?
C049 C03D C02O 114.6(6) . . ?
C049 C03D C04T 113.7(6) . . ?
C03D C02O C012 120.0 . . ?
C04L C02O C03D 103.6(4) . . ?
C04L C02O C012 125.0(4) . . ?
C02O C012 C033 120.2(4) . . ?
C032 C012 C033 107.8(4) . . ?
C032 C012 C02O 120.0 . . ?
C012 C032 C03J 106.4(4) . . ?
C054 C032 C012 120.0 . . ?
C054 C032 C03J 121.2(3) . . ?
C032 C054 C04D 114.2(4) . . ?
C04T C054 C032 120.0 . . ?
C04T C054 C04D 114.1(4) . . ?
C03D C04T C056 130.3(6) . . ?
C054 C04T C03D 120.0 . . ?
C054 C04T C056 98.9(6) . . ?
C010 C03J C032 102.5(5) . . ?
C05K C03J C010 126.0(8) . . ?
C05K C03J C032 116.6(6) . . ?
C03J C05K C040 121.9(9) . . ?
C03J C05K C047 111.8(9) . . ?
C047 C05K C040 115.0(7) . . ?
C021 C03K C041 132.7(8) . . ?
C021 C03K C047 111.5(8) . . ?
C041 C03K C047 101.2(6) . . ?
C051 C03L C03B 101.6(4) . . ?
C051 C03L C03E 120.0 . . ?
C03E C03L C03B 124.4(3) . . ?
C03L C051 C04G 109.2(3) . . ?
C04I C051 C03L 120.0 . . ?
C04I C051 C04G 118.4(3) . . ?
C051 C04I C02B 120.0 . . ?
C051 C04I C02I 119.2(3) . . ?
C02B C04I C02I 109.5(4) . . ?
C04I C02B C01U 109.0(4) . . ?
C04L C02B C01U 119.2(4) . . ?
C04L C02B C04I 120.0 . . ?
C02O C04L C02B 118.7(4) . . ?
C02O C04L C03E 109.6(4) . . ?
C03E C04L C02B 120.0 . . ?
C03L C03E C049 118.5(5) . . ?
C04L C03E C03L 120.0 . . ?
C04L C03E C049 108.4(4) . . ?
C059 C04G C051 122.4(3) . . ?
C059 C04G C055 120.0 . . ?
C055 C04G C051 105.4(3) . . ?
C04G C059 C04O 118.4(4) . . ?
C05D C059 C04G 120.0 . . ?
C05D C059 C04O 108.9(5) . . ?
C059 C05D C04N 110.0(4) . . ?
C04K C05D C059 120.0 . . ?
C04K C05D C04N 117.7(4) . . ?
C05D C04K C030 120.0 . . ?
C05D C04K C00R 115.5(4) . . ?
C030 C04K C00R 112.9(3) . . ?
C04K C030 C01Q 109.5(3) . . ?
C04K C030 C055 120.0 . . ?
C055 C030 C01Q 126.3(3) . . ?
C03B C055 C04G 117.6(5) . . ?
C03B C055 C030 112.5(5) . . ?
C030 C055 C04G 120.0 . . ?
C02I C04O C059 120.0(8) . . ?
C05I C04O C059 111.8(7) . . ?
C05I C04O C02I 117.3(11) . . ?
C02D C02I C04I 101.8(5) . . ?
C04O C02I C02D 123.4(8) . . ?
C04O C02I C04I 121.5(6) . . ?
C041 C03N C01M 118.5(3) . . ?
C041 C03N C02M 120.0 . . ?
C02M C03N C01M 109.8(3) . . ?
C03N C041 C03K 114.1(5) . . ?
C03N C041 C040 120.0 . . ?
C040 C041 C03K 114.8(5) . . ?
C041 C040 C05K 105.6(5) . . ?
C04D C040 C05K 122.5(5) . . ?
C04D C040 C041 120.0 . . ?
C040 C04D C054 123.4(4) . . ?
C040 C04D C04E 120.0 . . ?
C04E C04D C054 104.0(4) . . ?
C04D C04E C056 107.6(4) . . ?
C02M C04E C04D 120.0 . . ?
C02M C04E C056 122.4(4) . . ?
C03N C02M C020 110.6(3) . . ?
C04E C02M C020 124.6(3) . . ?
C04E C02M C03N 120.0 . . ?
C02Y C03Q H03Q 120.1 . . ?
C037 C03Q C02Y 119.8(5) . . ?
C037 C03Q H03Q 120.1 . . ?
C02R C03W C01W 99.9(6) . . ?
C035 C03W C01W 118.9(9) . . ?
C035 C03W C02R 129.0(10) . . ?
C01M C042 C021 113.9(10) . . ?
C03T C042 C01M 125.4(10) . . ?
C03T C042 C021 110.0(6) . . ?
C01W C047 C05K 128.5(9) . . ?
C01W C047 C03K 118.0(8) . . ?
C05K C047 C03K 103.2(6) . . ?
C02E C049 C03D 131.4(9) . . ?
C02E C049 C03E 115.1(9) . . ?
C03D C049 C03E 103.5(7) . . ?
C02S C056 C04T 113.7(8) . . ?
C02S C056 C04E 115.2(8) . . ?
C04E C056 C04T 114.5(6) . . ?
C05D C04N C05I 101.2(7) . . ?
C03Y C04N C05D 125.6(9) . . ?
C03Y C04N C05I 120.9(10) . . ?
C035 C03Y C03T 106.0(10) . . ?
C04N C03Y C035 123.6(12) . . ?
C04N C03Y C03T 116.7(8) . . ?
C042 C03T C03Y 110.4(7) . . ?
C042 C03T C00R 118.7(8) . . ?
C00R C03T C03Y 118.7(8) . . ?
C04K C00R C031 102.1(4) . . ?
C03T C00R C031 121.3(6) . . ?
C03T C00R C04K 125.7(5) . . ?
C02R C05I C04N 112.8(11) . . ?
C04O C05I C02R 128.0(13) . . ?
C04O C05I C04N 108.1(7) . . ?
C00B N006 C00I 126.2(4) . . ?
C00V N006 C00B 109.4(4) . . ?
C00V N006 C00I 124.4(4) . . ?
C00C N00G H00G 124.7 . . ?
C00C N00G C00O 111.5(4) . . ?
C00O N00G H00G 123.8 . . ?
C00E C007 C00C 119.5(4) . . ?
C00J C007 C00C 106.3(4) . . ?
C00J C007 C00E 134.2(4) . . ?
C00M C00B N006 128.4(4) . . ?
C00M C00B C013 123.8(5) . . ?
C013 C00B N006 107.5(4) . . ?
N00G C00C C007 106.7(4) . . ?
N00G C00C C038 131.1(5) . . ?
C038 C00C C007 122.3(5) . . ?
C007 C00E H00E 122.0 . . ?
C00Z C00E C007 116.0(5) . . ?
C00Z C00E H00E 122.0 . . ?
C029 C00I N006 118.4(4) . . ?
C02P C00I N006 122.2(4) . . ?
C02P C00I C029 119.4(4) . . ?
C007 C00J C01D 127.9(4) . . ?
C00O C00J C007 106.9(4) . . ?
C00O C00J C01D 125.1(4) . . ?
C00B C00M H00M 121.4 . . ?
C00B C00M C02W 117.1(5) . . ?
C02W C00M H00M 121.4 . . ?
N00G C00O C00J 108.7(5) . . ?
N00G C00O H00O 125.7 . . ?
C00J C00O H00O 125.7 . . ?
C017 C00P C01Z 116.6(5) . . ?
C017 C00P C02L 123.0(6) . . ?
C01Z C00P C02L 109.3(5) . . ?
C03A C00T C03M 119.8(7) . . ?
C03A C00T C05L 128.1(6) . . ?
C03M C00T C05L 102.8(5) . . ?
N006 C00V C018 108.8(4) . . ?
N006 C00V C01H 130.7(4) . . ?
C018 C00V C01H 120.4(4) . . ?
C01T C00W C00X 110.8(5) . . ?
C02J C00W C01T 120.4(5) . . ?
C02J C00W C00X 117.5(5) . . ?
C00E C00Z Br2 117.4(4) . . ?
C00E C00Z C02Q 125.6(5) . . ?
C02Q C00Z Br2 116.9(4) . . ?
C046 C011 C019 120.0 . . ?
C046 C011 C01D 109.5(3) . . ?
C019 C011 C01D 124.9(3) . . ?
C011 C046 C04U 120.0 . . ?
C011 C046 C04Z 114.7(3) . . ?
C04U C046 C04Z 112.1(3) . . ?
C046 C04U C02X 120.0 . . ?
C046 C04U C02G 123.5(4) . . ?
C02X C04U C02G 104.4(4) . . ?
C04U C02X C04J 105.9(3) . . ?
C02K C02X C04U 120.0 . . ?
C02K C02X C04J 123.4(3) . . ?
C02X C02K C019 120.0 . . ?
C02X C02K C02N 118.1(3) . . ?
C019 C02K C02N 110.1(3) . . ?
C011 C019 C01I 122.0(3) . . ?
C02K C019 C011 120.0 . . ?
C02K C019 C01I 112.2(3) . . ?
C00B C013 C018 106.7(4) . . ?
C023 C013 C00B 118.3(4) . . ?
C023 C013 C018 135.0(4) . . ?
C00P C017 C01V 112.3(8) . . ?
C04V C017 C00P 130.2(6) . . ?
C04V C017 C01V 103.9(6) . . ?
C00V C018 C013 107.6(4) . . ?
C00V C018 C01J 122.5(4) . . ?
C01J C018 C013 129.9(4) . . ?
C00J C01D C011 114.2(3) . . ?
C00J C01D C03G 115.3(4) . . ?
C01K C01D C00J 110.9(4) . . ?
C01K C01D C011 107.0(4) . . ?
C01K C01D C03G 106.2(4) . . ?
C03G C01D C011 102.4(3) . . ?
C00V C01H H01H 120.6 . . ?
C00V C01H C01L 118.9(4) . . ?
C01L C01H H01H 120.6 . . ?
C019 C01I C022 115.9(4) . . ?
C019 C01I C01A 95.2(4) . . ?
C01Z C01I C019 107.8(4) . . ?
C01Z C01I C022 110.5(4) . . ?
C01Z C01I C01A 111.4(4) . . ?
C022 C01I C01A 115.2(4) . . ?
C018 C01J H01J 122.1 . . ?
C018 C01J C022 115.7(4) . . ?
C022 C01J H01J 122.1 . . ?
C01Z C01K C01D 123.5(4) . . ?
C01Z C01K C02A 113.7(4) . . ?
C02A C01K C01D 118.1(4) . . ?
C01H C01L H01L 119.6 . . ?
C01H C01L C022 120.7(5) . . ?
C022 C01L H01L 119.6 . . ?
C023 C01R H01R 119.4 . . ?
C023 C01R C02W 121.2(5) . . ?
C02W C01R H01R 119.4 . . ?
C00W C01T C03I 106.7(5) . . ?
C03M C01T C00W 117.8(5) . . ?
C03M C01T C03I 123.1(5) . . ?
C03H C01V C017 115.0(7) . . ?
C04C C01V C017 110.0(11) . . ?
C04C C01V C03H 122.8(10) . . ?
C00P C01Z C01I 117.3(4) . . ?
C01K C01Z C00P 111.4(4) . . ?
C01K C01Z C01I 126.1(4) . . ?
C01J C022 C01I 117.9(4) . . ?
C01L C022 C01I 120.4(4) . . ?
C01L C022 C01J 121.7(4) . . ?
C013 C023 C01R 119.3(4) . . ?
C013 C023 H023 120.4 . . ?
C01R C023 H023 120.4 . . ?
C03F C025 C03M 118.7(5) . . ?
C03F C025 C048 121.6(5) . . ?
C03M C025 C048 106.3(5) . . ?
C00I C029 H029 120.9 . . ?
C02F C029 C00I 118.2(5) . . ?
C02F C029 H029 120.9 . . ?
C01K C02A C02L 103.7(5) . . ?
C04H C02A C01K 130.7(7) . . ?
C04H C02A C02L 115.0(6) . . ?
C029 C02F H02F 119.4 . . ?
C029 C02F C03S 121.1(5) . . ?
C03S C02F H02F 119.4 . . ?
C00W C00X C02H 102.9(4) . . ?
C03U C00X C00W 117.6(6) . . ?
C03U C00X C02H 126.4(6) . . ?
C00X C03U C02Z 112.0(7) . . ?
C05E C03U C00X 128.1(9) . . ?
C05E C03U C02Z 105.7(5) . . ?
C04M C02Z C03U 113.1(7) . . ?
C04M C02Z C03Z 130.6(7) . . ?
C03Z C02Z C03U 102.3(6) . . ?
C02Z C04M C04H 108.8(9) . . ?
C02Z C04M C04P 132.5(9) . . ?
C04P C04M C04H 108.2(6) . . ?
C00W C02J C03F 119.9(5) . . ?
C00W C02J C043 115.0(5) . . ?
C03F C02J C043 111.8(5) . . ?
C00P C02L C02A 101.8(5) . . ?
C03Z C02L C00P 126.5(7) . . ?
C03Z C02L C02A 118.9(6) . . ?
C00I C02P H02P 119.4 . . ?
C00I C02P C03P 121.2(5) . . ?
C03P C02P H02P 119.4 . . ?
C00Z C02Q H02Q 121.0 . . ?
C00Z C02Q C038 118.0(4) . . ?
C038 C02Q H02Q 121.0 . . ?
C00M C02W C01R 120.0(4) . . ?
C00M C02W H02W 120.0 . . ?
C01R C02W H02W 120.0 . . ?
C03G C034 C04Y 109.7(8) . . ?
C04H C034 C03G 134.1(8) . . ?
C04H C034 C04Y 108.3(5) . . ?
C00C C038 C02Q 118.5(5) . . ?
C00C C038 H038 120.7 . . ?
C02Q C038 H038 120.7 . . ?
C00T C03A C04Q 130.0(8) . . ?
C00T C03A C04B 113.5(8) . . ?
C04Q C03A C04B 100.7(7) . . ?
C025 C03F C02J 121.4(5) . . ?
C025 C03F C03X 116.3(5) . . ?
C02J C03F C03X 112.8(5) . . ?
C01D C03G C04Z 110.0(4) . . ?
C034 C03G C01D 117.0(6) . . ?
C034 C03G C04Z 123.0(6) . . ?
C01V C03H C05E 111.9(6) . . ?
C03Z C03H C01V 127.1(6) . . ?
C03Z C03H C05E 109.4(6) . . ?
C01T C03M C00T 113.1(5) . . ?
C025 C03M C00T 112.2(5) . . ?
C025 C03M C01T 121.8(5) . . ?
C02P C03P H03P 120.3 . . ?
C03S C03P C02P 119.5(5) . . ?
C03S C03P H03P 120.3 . . ?
C02F C03S H03S 119.7 . . ?
C03P C03S C02F 120.5(5) . . ?
C03P C03S H03S 119.7 . . ?
C03F C03X C04A 106.8(6) . . ?
C044 C03X C03F 114.7(7) . . ?
C044 C03X C04A 124.3(6) . . ?
C02L C03Z C02Z 119.1(7) . . ?
C02L C03Z C03H 115.9(7) . . ?
C03H C03Z C02Z 112.6(6) . . ?
C02J C043 C04A 105.2(6) . . ?
C05E C043 C02J 130.3(6) . . ?
C05E C043 C04A 113.1(6) . . ?
C03X C044 C03V 110.7(8) . . ?
C058 C044 C03X 131.6(8) . . ?
C058 C044 C03V 104.7(6) . . ?
C03X C04A C043 103.3(5) . . ?
C04C C04A C03X 124.0(9) . . ?
C04C C04A C043 120.3(9) . . ?
C01V C04C C03O 105.8(8) . . ?
C04A C04C C01V 126.1(11) . . ?
C04A C04C C03O 116.2(8) . . ?
C02A C04H C04M 126.0(8) . . ?
C02A C04H C034 109.8(8) . . ?
C034 C04H C04M 107.0(7) . . ?
C017 C04V C01A 116.1(4) . . ?
C017 C04V C03O 113.9(4) . . ?
C01A C04V C03O 120.0 . . ?
C04V C01A C01I 122.0(4) . . ?
C02N C01A C01I 112.4(4) . . ?
C02N C01A C04V 120.0 . . ?
C01A C02N C02K 107.1(4) . . ?
C04R C02N C02K 120.6(4) . . ?
C04R C02N C01A 120.0 . . ?
C02N C04R C04X 121.8(4) . . ?
C03V C04R C02N 120.0 . . ?
C03V C04R C04X 105.9(4) . . ?
C04R C03V C044 106.5(5) . . ?
C04R C03V C03O 120.0 . . ?
C03O C03V C044 121.8(4) . . ?
C04V C03O C04C 106.4(4) . . ?
C03V C03O C04C 122.8(4) . . ?
C03V C03O C04V 120.0 . . ?
C04J C04X C04R 120.7(4) . . ?
C04J C04X C058 120.0 . . ?
C058 C04X C04R 108.3(3) . . ?
C04X C04J C02X 115.3(3) . . ?
C04X C04J C04S 120.0 . . ?
C04S C04J C02X 111.2(4) . . ?
C04J C04S C05L 120.0 . . ?
C02G C04S C04J 112.3(4) . . ?
C02G C04S C05L 114.6(5) . . ?
C04S C05L C00T 118.0(4) . . ?
C048 C05L C00T 108.2(4) . . ?
C048 C05L C04S 120.0 . . ?
C05L C048 C025 110.1(4) . . ?
C05L C048 C058 120.0 . . ?
C058 C048 C025 119.0(4) . . ?
C044 C058 C04X 114.6(5) . . ?
C044 C058 C048 116.1(5) . . ?
C048 C058 C04X 120.0 . . ?
C04F C04Y C034 122.6(4) . . ?
C04F C04Y C04P 120.0 . . ?
C04P C04Y C034 105.9(5) . . ?
C04Y C04F C04W 121.4(4) . . ?
C04Q C04F C04Y 120.0 . . ?
C04Q C04F C04W 109.2(5) . . ?
C03A C04Q C04F 114.8(5) . . ?
C03A C04Q C03I 114.3(5) . . ?
C03I C04Q C04F 120.0 . . ?
C04Q C03I C01T 118.8(4) . . ?
C04Q C03I C02H 120.0 . . ?
C02H C03I C01T 108.1(4) . . ?
C03I C02H C00X 111.5(4) . . ?
C04P C02H C00X 116.4(4) . . ?
C04P C02H C03I 120.0 . . ?
C04M C04P C04Y 110.5(5) . . ?
C04M C04P C02H 119.2(5) . . ?
C02H C04P C04Y 120.0 . . ?
C046 C04Z C03G 99.9(4) . . ?
C04W C04Z C046 133.1(8) . . ?
C04W C04Z C03G 119.2(7) . . ?
C04S C02G C04U 106.1(5) . . ?
C04S C02G C04B 136.8(7) . . ?
C04B C02G C04U 103.6(6) . . ?
C02G C04B C03A 108.2(7) . . ?
C04W C04B C03A 106.4(10) . . ?
C04W C04B C02G 135.8(10) . . ?
C04Z C04W C04F 122.4(7) . . ?
C04Z C04W C04B 111.7(10) . . ?
C04B C04W C04F 108.5(8) . . ?
C03U C05E C03H 110.1(6) . . ?
C03U C05E C043 111.1(7) . . ?
C043 C05E C03H 125.4(7) . . ?
S0AA C10 S1 178.8(6) . . ?

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
Br1 C01X C02C C02U -179.7(4) . . . . ?
N005 C00F C01N C00Y 1.1(5) . . . . ?
N005 C00F C01N C01G 179.3(4) . . . . ?
N005 C00F C02U C02C -177.3(5) . . . . ?
N00A C00D C00L C00H -179.5(4) . . . . ?
N00A C00D C00L C015 -1.6(5) . . . . ?
N00A C00D C01E C024 179.3(5) . . . . ?
N00A C00Q C00U C036 -180.0(5) . . . . ?
N00A C00Q C015 C00L 1.6(5) . . . . ?
N00A C00Q C015 C016 -178.4(4) . . . . ?
N00A C01B C01C C01O -178.9(4) . . . . ?
N00A C01B C02Y C03Q 178.1(4) . . . . ?
C00D N00A C00Q C00U 178.9(5) . . . . ?
C00D N00A C00Q C015 -2.6(5) . . . . ?
C00D N00A C01B C01C 137.2(5) . . . . ?
C00D N00A C01B C02Y -38.0(6) . . . . ?
C00D C00L C015 C00Q 0.0(5) . . . . ?
C00D C00L C015 C016 179.9(5) . . . . ?
C00D C01E C024 C014 0.2(7) . . . . ?
C00F N005 C01F C00Y 1.6(6) . . . . ?
C00H C00L C015 C00Q 177.6(5) . . . . ?
C00H C00L C015 C016 -2.5(9) . . . . ?
C00H C014 C01Q C00K 88.4(5) . . . . ?
C00H C014 C01Q C031 -150.9(4) . . . . ?
C00H C014 C01Q C030 -38.2(6) . . . . ?
C00H C014 C024 C01E 2.6(7) . . . . ?
C00K C00N C02E C02S -0.8(5) . . . . ?
C00K C00N C02E C049 137.1(9) . . . . ?
C00K C00N C03B C03L -143.3(5) . . . . ?
C00K C00N C03B C055 -8.7(11) . . . . ?
C00K C00S C020 C00Y -102.3(5) . . . . ?
C00K C00S C020 C01Y 25.3(5) . . . . ?
C00K C00S C020 C02M 131.3(4) . . . . ?
C00K C00S C02S C02E -3.1(5) . . . . ?
C00K C00S C02S C056 -143.6(5) . . . . ?
C00K C01Q C031 C01Y 22.8(5) . . . . ?
C00K C01Q C031 C00R -130.4(4) . . . . ?
C00K C01Q C030 C04K 130.0(3) . . . . ?
C00K C01Q C030 C055 -26.6(5) . . . . ?
C00L C00D C01E C024 -2.4(7) . . . . ?
C00L C00H C014 C01Q 178.5(4) . . . . ?
C00L C00H C014 C024 -3.0(6) . . . . ?
C00L C015 C016 C01P 179.7(5) . . . . ?
C00N C00K C00S C020 -154.6(4) . . . . ?
C00N C00K C00S C02S 2.9(5) . . . . ?
C00N C00K C01Q C014 -104.8(4) . . . . ?
C00N C00K C01Q C031 130.0(4) . . . . ?
C00N C00K C01Q C030 25.7(5) . . . . ?
C00N C02E C02S C00S 2.2(5) . . . . ?
C00N C02E C02S C056 147.8(5) . . . . ?
C00N C02E C049 C03D -129.5(12) . . . . ?
C00N C02E C049 C03E 9.5(12) . . . . ?
C00N C03B C03L C051 147.3(4) . . . . ?
C00N C03B C03L C03E 7.9(7) . . . . ?
C00N C03B C055 C04G -135.2(8) . . . . ?
C00N C03B C055 C030 10.6(11) . . . . ?
C00Q N00A C00D C00L 2.6(5) . . . . ?
C00Q N00A C00D C01E -178.9(5) . . . . ?
C00Q N00A C01B C01C -56.3(6) . . . . ?
C00Q N00A C01B C02Y 128.4(5) . . . . ?
C00Q C00U C036 C01P -3.6(8) . . . . ?
C00Q C015 C016 C01P -0.4(7) . . . . ?
C00S C00K C00N C02E -1.1(5) . . . . ?
C00S C00K C00N C03B 141.3(5) . . . . ?
C00S C00K C01Q C014 104.2(5) . . . . ?
C00S C00K C01Q C031 -21.0(5) . . . . ?
C00S C00K C01Q C030 -125.3(4) . . . . ?
C00S C020 C02M C03N -130.5(3) . . . . ?
C00S C020 C02M C04E 24.8(5) . . . . ?
C00S C02S C056 C04T 135.2(7) . . . . ?
C00S C02S C056 C04E 0.2(8) . . . . ?
C00U C00Q C015 C00L -179.7(4) . . . . ?
C00U C00Q C015 C016 0.3(7) . . . . ?
C00Y C020 C02M C03N 103.7(4) . . . . ?
C00Y C020 C02M C04E -101.0(4) . . . . ?
C010 C027 C039 C02D 0.9(7) . . . . ?
C010 C027 C039 C02R -140.7(5) . . . . ?
C010 C033 C012 C02O -141.1(5) . . . . ?
C010 C033 C012 C032 1.5(6) . . . . ?
C010 C03J C05K C040 -134.1(8) . . . . ?
C010 C03J C05K C047 7.6(10) . . . . ?
C014 C00H C00L C00D 0.9(7) . . . . ?
C014 C00H C00L C015 -176.4(4) . . . . ?
C014 C01Q C031 C01Y -102.7(5) . . . . ?
C014 C01Q C031 C00R 104.1(4) . . . . ?
C014 C01Q C030 C04K -100.6(4) . . . . ?
C014 C01Q C030 C055 102.8(4) . . . . ?
C015 C00Q C00U C036 1.7(7) . . . . ?
C015 C016 C01P C036 -1.5(8) . . . . ?
C016 C01P C036 C00U 3.5(9) . . . . ?
C01B N00A C00D C00L 170.9(4) . . . . ?
C01B N00A C00D C01E -10.7(8) . . . . ?
C01B N00A C00Q C00U 10.7(7) . . . . ?
C01B N00A C00Q C015 -170.8(4) . . . . ?
C01B C01C C01O C037 4.3(8) . . . . ?
C01B C02Y C03Q C037 -2.6(8) . . . . ?
C01C C01B C02Y C03Q 3.0(7) . . . . ?
C01C C01O C037 C03Q -4.1(9) . . . . ?
C01E C00D C00L C00H 1.9(7) . . . . ?
C01E C00D C00L C015 179.8(4) . . . . ?
C01F N005 C00F C01N -1.7(6) . . . . ?
C01F N005 C00F C02U 171.3(5) . . . . ?
C01F C00Y C01N C00F -0.2(5) . . . . ?
C01F C00Y C01N C01G -178.0(5) . . . . ?
C01F C00Y C020 C00S 24.1(7) . . . . ?
C01F C00Y C020 C01Y -97.9(5) . . . . ?
C01F C00Y C020 C02M 146.1(4) . . . . ?
C01G C01X C02C C02U -3.1(8) . . . . ?
C01M C01Y C020 C00S 130.8(4) . . . . ?
C01M C01Y C020 C00Y -103.1(4) . . . . ?
C01M C01Y C020 C02M 20.5(4) . . . . ?
C01M C01Y C031 C01Q -152.5(4) . . . . ?
C01M C01Y C031 C00R -0.2(6) . . . . ?
C01M C03N C041 C03K -3.0(5) . . . . ?
C01M C03N C041 C040 139.2(4) . . . . ?
C01M C03N C02M C020 14.3(4) . . . . ?
C01M C03N C02M C04E -142.4(3) . . . . ?
C01M C042 C03T C03Y 142.9(7) . . . . ?
C01M C042 C03T C00R 1.0(11) . . . . ?
C01N C00F C02U C02C -5.1(7) . . . . ?
C01N C00Y C01F N005 -0.9(6) . . . . ?
C01N C00Y C020 C00S -154.2(5) . . . . ?
C01N C00Y C020 C01Y 83.8(6) . . . . ?
C01N C00Y C020 C02M -32.2(7) . . . . ?
C01N C01G C01X Br1 -179.9(4) . . . . ?
C01N C01G C01X C02C 3.5(7) . . . . ?
C01O C037 C03Q C02Y 3.2(9) . . . . ?
C01Q C00K C00N C02E -155.3(4) . . . . ?
C01Q C00K C00N C03B -12.8(6) . . . . ?
C01Q C00K C00S C020 -3.2(6) . . . . ?
C01Q C00K C00S C02S 154.3(4) . . . . ?
C01Q C014 C024 C01E -179.0(4) . . . . ?
C01Q C031 C00R C04K 10.5(5) . . . . ?
C01Q C031 C00R C03T 156.5(5) . . . . ?
C01Q C030 C055 C03B 9.5(6) . . . . ?
C01Q C030 C055 C04G 154.4(4) . . . . ?
C01U C02D C039 C027 -1.1(6) . . . . ?
C01U C02D C039 C02R 138.4(5) . . . . ?
C01U C02D C02I C04I 3.7(5) . . . . ?
C01U C02D C02I C04O -137.3(6) . . . . ?
C01U C033 C012 C02O 0.9(6) . . . . ?
C01U C033 C012 C032 143.6(4) . . . . ?
C01U C02B C04L C02O 0.4(4) . . . . ?
C01U C02B C04L C03E -138.8(4) . . . . ?
C01W C027 C039 C02D 139.4(5) . . . . ?
C01W C027 C039 C02R -2.2(6) . . . . ?
C01X C01G C01N C00F -4.7(7) . . . . ?
C01X C01G C01N C00Y 172.9(5) . . . . ?
C01X C02C C02U C00F 3.8(8) . . . . ?
C01Y C01M C03N C041 -143.9(3) . . . . ?
C01Y C01M C03N C02M -0.9(4) . . . . ?
C01Y C01M C042 C021 140.3(7) . . . . ?
C01Y C01M C042 C03T -0.4(10) . . . . ?
C01Y C020 C02M C03N -20.9(3) . . . . ?
C01Y C020 C02M C04E 134.5(3) . . . . ?
C01Y C031 C00R C04K -145.2(4) . . . . ?
C01Y C031 C00R C03T 0.8(7) . . . . ?
C020 C00S C02S C02E 156.5(4) . . . . ?
C020 C00S C02S C056 16.0(7) . . . . ?
C020 C00Y C01F N005 -179.5(4) . . . . ?
C020 C00Y C01N C00F 178.3(5) . . . . ?
C020 C00Y C01N C01G 0.5(9) . . . . ?
C020 C01Y C031 C01Q -0.7(6) . . . . ?
C020 C01Y C031 C00R 151.6(4) . . . . ?
C021 C035 C03W C01W -1.9(11) . . . . ?
C021 C035 C03W C02R -136.2(9) . . . . ?
C021 C035 C03Y C04N 138.2(9) . . . . ?
C021 C035 C03Y C03T -0.5(10) . . . . ?
C021 C03K C041 C03N 9.7(11) . . . . ?
C021 C03K C041 C040 -134.5(9) . . . . ?
C021 C03K C047 C01W 0.0(9) . . . . ?
C021 C03K C047 C05K 148.2(7) . . . . ?
C021 C042 C03T C03Y 0.9(9) . . . . ?
C021 C042 C03T C00R -141.0(6) . . . . ?
C024 C014 C01Q C00K -90.0(5) . . . . ?
C024 C014 C01Q C031 30.7(6) . . . . ?
C024 C014 C01Q C030 143.4(4) . . . . ?
C027 C010 C033 C01U 1.9(8) . . . . ?
C027 C010 C033 C012 141.6(5) . . . . ?
C027 C010 C03J C032 -143.8(5) . . . . ?
C027 C010 C03J C05K -7.0(9) . . . . ?
C027 C01W C03W C02R 0.8(5) . . . . ?
C027 C01W C03W C035 -144.8(7) . . . . ?
C027 C01W C047 C05K 2.4(11) . . . . ?
C027 C01W C047 C03K 141.4(6) . . . . ?
C02D C01U C033 C010 -2.1(8) . . . . ?
C02D C01U C033 C012 -141.6(5) . . . . ?
C02D C01U C02B C04I 2.9(4) . . . . ?
C02D C01U C02B C04L 145.8(3) . . . . ?
C02E C00N C03B C03L -3.8(7) . . . . ?
C02E C00N C03B C055 130.8(9) . . . . ?
C02E C02S C056 C04T -0.4(8) . . . . ?
C02E C02S C056 C04E -135.5(6) . . . . ?
C02S C00S C020 C00Y 101.4(5) . . . . ?
C02S C00S C020 C01Y -131.0(4) . . . . ?
C02S C00S C020 C02M -25.0(5) . . . . ?
C02S C02E C049 C03D 4.5(12) . . . . ?
C02S C02E C049 C03E 143.5(6) . . . . ?
C02U C00F C01N C00Y -172.6(5) . . . . ?
C02U C00F C01N C01G 5.6(7) . . . . ?
C02Y C01B C01C C01O -3.8(7) . . . . ?
C031 C01Q C030 C04K 20.7(4) . . . . ?
C031 C01Q C030 C055 -135.9(3) . . . . ?
C031 C01Y C020 C00S -22.9(5) . . . . ?
C031 C01Y C020 C00Y 103.3(5) . . . . ?
C031 C01Y C020 C02M -133.1(4) . . . . ?
C033 C010 C027 C01W -138.1(6) . . . . ?
C033 C010 C027 C039 -1.4(7) . . . . ?
C033 C010 C03J C032 1.9(6) . . . . ?
C033 C010 C03J C05K 138.7(7) . . . . ?
C033 C01U C02D C039 1.6(7) . . . . ?
C033 C01U C02D C02I 141.2(5) . . . . ?
C033 C01U C02B C04I -141.5(5) . . . . ?
C033 C01U C02B C04L 1.4(6) . . . . ?
C033 C012 C032 C054 -142.7(4) . . . . ?
C033 C012 C032 C03J -0.2(4) . . . . ?
C035 C021 C03K C041 123.7(12) . . . . ?
C035 C021 C03K C047 -6.7(12) . . . . ?
C035 C021 C042 C01M -147.8(8) . . . . ?
C035 C021 C042 C03T -1.1(8) . . . . ?
C035 C03Y C03T C042 -0.3(10) . . . . ?
C035 C03Y C03T C00R 141.5(7) . . . . ?
C039 C02D C02I C04I 144.0(4) . . . . ?
C039 C02D C02I C04O 2.9(8) . . . . ?
C039 C02R C03W C01W -2.1(6) . . . . ?
C039 C02R C03W C035 138.4(8) . . . . ?
C039 C02R C05I C04O -1.0(12) . . . . ?
C039 C02R C05I C04N -140.1(8) . . . . ?
C03B C00N C02E C02S -142.8(5) . . . . ?
C03B C00N C02E C049 -4.9(12) . . . . ?
C03B C03L C051 C04I -141.7(3) . . . . ?
C03B C03L C051 C04G -0.1(4) . . . . ?
C03B C03L C03E C04L 132.6(4) . . . . ?
C03B C03L C03E C049 -4.1(6) . . . . ?
C03D C02O C012 C033 138.1(4) . . . . ?
C03D C02O C012 C032 0.0 . . . . ?
C03D C02O C04L C02B -144.4(3) . . . . ?
C03D C02O C04L C03E -1.3(3) . . . . ?
C03D C04T C056 C02S -1.8(9) . . . . ?
C03D C04T C056 C04E 133.6(6) . . . . ?
C02O C03D C04T C054 0.0 . . . . ?
C02O C03D C04T C056 -136.3(6) . . . . ?
C02O C03D C049 C02E 136.9(9) . . . . ?
C02O C03D C049 C03E -5.4(6) . . . . ?
C02O C012 C032 C054 0.0 . . . . ?
C02O C012 C032 C03J 142.5(3) . . . . ?
C02O C04L C03E C03L -142.6(4) . . . . ?
C02O C04L C03E C049 -1.9(4) . . . . ?
C012 C02O C04L C02B -1.6(5) . . . . ?
C012 C02O C04L C03E 141.6(3) . . . . ?
C012 C032 C054 C04T 0.0 . . . . ?
C012 C032 C054 C04D 140.9(4) . . . . ?
C012 C032 C03J C010 -1.1(5) . . . . ?
C012 C032 C03J C05K -142.8(6) . . . . ?
C032 C054 C04T C03D 0.0 . . . . ?
C032 C054 C04T C056 147.8(4) . . . . ?
C032 C054 C04D C040 -4.5(5) . . . . ?
C032 C054 C04D C04E -146.0(3) . . . . ?
C032 C03J C05K C040 -2.5(10) . . . . ?
C032 C03J C05K C047 139.2(6) . . . . ?
C054 C032 C03J C010 140.9(4) . . . . ?
C054 C032 C03J C05K -0.8(7) . . . . ?
C054 C04T C056 C02S -144.5(6) . . . . ?
C054 C04T C056 C04E -9.2(6) . . . . ?
C054 C04D C04E C02M 143.2(3) . . . . ?
C054 C04D C04E C056 -3.3(4) . . . . ?
C04T C03D C02O C012 0.0 . . . . ?
C04T C03D C02O C04L 145.1(4) . . . . ?
C04T C03D C049 C02E -6.4(11) . . . . ?
C04T C03D C049 C03E -148.7(4) . . . . ?
C04T C054 C04D C040 138.8(4) . . . . ?
C04T C054 C04D C04E -2.7(4) . . . . ?
C03J C010 C027 C01W 3.1(7) . . . . ?
C03J C010 C027 C039 139.8(5) . . . . ?
C03J C010 C033 C01U -141.9(5) . . . . ?
C03J C010 C033 C012 -2.3(7) . . . . ?
C03J C032 C054 C04T -137.0(4) . . . . ?
C03J C032 C054 C04D 4.0(4) . . . . ?
C03J C05K C040 C041 144.7(7) . . . . ?
C03J C05K C040 C04D 2.2(9) . . . . ?
C03J C05K C047 C01W -5.4(11) . . . . ?
C03J C05K C047 C03K -148.8(6) . . . . ?
C05K C040 C04D C054 1.5(6) . . . . ?
C05K C040 C04D C04E 137.4(5) . . . . ?
C03K C021 C035 C03W 7.9(14) . . . . ?
C03K C021 C035 C03Y -135.8(9) . . . . ?
C03K C021 C042 C01M -1.6(11) . . . . ?
C03K C021 C042 C03T 145.1(7) . . . . ?
C03K C041 C040 C05K -1.7(5) . . . . ?
C03K C041 C040 C04D 141.9(5) . . . . ?
C03L C03B C055 C04G -0.1(6) . . . . ?
C03L C03B C055 C030 145.7(3) . . . . ?
C03L C051 C04I C02B 0.0 . . . . ?
C03L C051 C04I C02I 139.8(4) . . . . ?
C03L C051 C04G C059 -142.0(3) . . . . ?
C03L C051 C04G C055 0.1(3) . . . . ?
C03L C03E C049 C02E -4.0(8) . . . . ?
C03L C03E C049 C03D 145.6(4) . . . . ?
C051 C03L C03E C04L 0.0 . . . . ?
C051 C03L C03E C049 -136.8(5) . . . . ?
C051 C04I C02B C01U 142.6(3) . . . . ?
C051 C04I C02B C04L 0.0 . . . . ?
C051 C04I C02I C02D -145.4(3) . . . . ?
C051 C04I C02I C04O -3.3(7) . . . . ?
C051 C04G C059 C05D 136.8(4) . . . . ?
C051 C04G C059 C04O -0.7(5) . . . . ?
C051 C04G C055 C03B 0.1(5) . . . . ?
C051 C04G C055 C030 -143.2(4) . . . . ?
C04I C051 C04G C059 0.3(4) . . . . ?
C04I C051 C04G C055 142.3(3) . . . . ?
C04I C02B C04L C02O 139.3(4) . . . . ?
C04I C02B C04L C03E 0.0 . . . . ?
C02B C01U C02D C039 -143.9(4) . . . . ?
C02B C01U C02D C02I -4.3(5) . . . . ?
C02B C01U C033 C010 137.5(5) . . . . ?
C02B C01U C033 C012 -2.0(7) . . . . ?
C02B C04I C02I C02D -1.8(4) . . . . ?
C02B C04I C02I C04O 140.2(6) . . . . ?
C02B C04L C03E C03L 0.0 . . . . ?
C02B C04L C03E C049 140.7(5) . . . . ?
C04L C02O C012 C033 0.8(5) . . . . ?
C04L C02O C012 C032 -137.3(4) . . . . ?
C04L C03E C049 C02E -145.3(6) . . . . ?
C04L C03E C049 C03D 4.3(6) . . . . ?
C03E C03L C051 C04I 0.0 . . . . ?
C03E C03L C051 C04G 141.6(4) . . . . ?
C04G C051 C04I C02B -138.1(4) . . . . ?
C04G C051 C04I C02I 1.6(4) . . . . ?
C04G C059 C05D C04K 0.0 . . . . ?
C04G C059 C05D C04N -141.5(5) . . . . ?
C04G C059 C04O C02I -1.0(9) . . . . ?
C04G C059 C04O C05I 142.2(5) . . . . ?
C059 C04G C055 C03B 143.2(5) . . . . ?
C059 C04G C055 C030 0.0 . . . . ?
C059 C05D C04K C030 0.0 . . . . ?
C059 C05D C04K C00R -140.6(4) . . . . ?
C059 C05D C04N C03Y 142.0(7) . . . . ?
C059 C05D C04N C05I 0.3(5) . . . . ?
C059 C04O C02I C02D 136.8(7) . . . . ?
C059 C04O C02I C04I 3.0(10) . . . . ?
C059 C04O C05I C02R -140.8(8) . . . . ?
C059 C04O C05I C04N -0.2(8) . . . . ?
C05D C059 C04O C02I -142.8(6) . . . . ?
C05D C059 C04O C05I 0.4(6) . . . . ?
C05D C04K C030 C01Q -158.3(3) . . . . ?
C05D C04K C030 C055 0.0 . . . . ?
C05D C04K C00R C031 147.4(3) . . . . ?
C05D C04K C00R C03T 3.4(7) . . . . ?
C05D C04N C03Y C035 -133.0(9) . . . . ?
C05D C04N C03Y C03T 1.8(12) . . . . ?
C05D C04N C05I C02R 147.1(7) . . . . ?
C05D C04N C05I C04O 0.0(7) . . . . ?
C04K C05D C04N C03Y -0.5(10) . . . . ?
C04K C05D C04N C05I -142.2(4) . . . . ?
C04K C030 C055 C03B -145.0(5) . . . . ?
C04K C030 C055 C04G 0.0 . . . . ?
C030 C01Q C031 C01Y 134.4(4) . . . . ?
C030 C01Q C031 C00R -18.9(5) . . . . ?
C030 C04K C00R C031 4.0(5) . . . . ?
C030 C04K C00R C03T -139.9(6) . . . . ?
C055 C03B C03L C051 0.2(5) . . . . ?
C055 C03B C03L C03E -139.3(4) . . . . ?
C055 C04G C059 C05D 0.0 . . . . ?
C055 C04G C059 C04O -137.5(5) . . . . ?
C04O C059 C05D C04K 141.1(4) . . . . ?
C04O C059 C05D C04N -0.4(5) . . . . ?
C02I C02D C039 C027 -139.8(5) . . . . ?
C02I C02D C039 C02R -0.3(7) . . . . ?
C02I C04I C02B C01U -0.7(4) . . . . ?
C02I C04I C02B C04L -143.2(3) . . . . ?
C02I C04O C05I C02R 3.5(12) . . . . ?
C02I C04O C05I C04N 144.1(6) . . . . ?
C03N C01M C01Y C020 -13.0(5) . . . . ?
C03N C01M C01Y C031 142.0(4) . . . . ?
C03N C01M C042 C021 7.0(11) . . . . ?
C03N C01M C042 C03T -133.7(8) . . . . ?
C03N C041 C040 C05K -143.6(4) . . . . ?
C03N C041 C040 C04D 0.0 . . . . ?
C041 C03K C047 C01W -145.2(6) . . . . ?
C041 C03K C047 C05K 3.0(7) . . . . ?
C041 C03N C02M C020 156.7(3) . . . . ?
C041 C03N C02M C04E 0.0 . . . . ?
C041 C040 C04D C054 -135.8(4) . . . . ?
C041 C040 C04D C04E 0.0 . . . . ?
C040 C05K C047 C01W 139.1(7) . . . . ?
C040 C05K C047 C03K -4.4(8) . . . . ?
C040 C04D C04E C02M 0.0 . . . . ?
C040 C04D C04E C056 -146.4(4) . . . . ?
C04D C054 C04T C03D -140.9(4) . . . . ?
C04D C054 C04T C056 6.8(4) . . . . ?
C04D C04E C02M C020 -153.2(4) . . . . ?
C04D C04E C02M C03N 0.0 . . . . ?
C04D C04E C056 C02S 142.8(5) . . . . ?
C04D C04E C056 C04T 8.2(6) . . . . ?
C02M C03N C041 C03K -142.2(5) . . . . ?
C02M C03N C041 C040 0.0 . . . . ?
C02M C04E C056 C02S -2.6(7) . . . . ?
C02M C04E C056 C04T -137.2(5) . . . . ?
C03W C01W C027 C010 140.1(5) . . . . ?
C03W C01W C027 C039 0.8(6) . . . . ?
C03W C01W C047 C05K -134.7(8) . . . . ?
C03W C01W C047 C03K 4.3(9) . . . . ?
C03W C02R C039 C027 2.7(6) . . . . ?
C03W C02R C039 C02D -141.4(5) . . . . ?
C03W C02R C05I C04O 136.4(10) . . . . ?
C03W C02R C05I C04N -2.7(10) . . . . ?
C03W C035 C03Y C04N -6.9(12) . . . . ?
C03W C035 C03Y C03T -145.6(8) . . . . ?
C042 C01M C01Y C020 -155.0(5) . . . . ?
C042 C01M C01Y C031 0.0(7) . . . . ?
C042 C01M C03N C041 -4.8(8) . . . . ?
C042 C01M C03N C02M 138.2(7) . . . . ?
C042 C021 C035 C03W 144.6(8) . . . . ?
C042 C021 C035 C03Y 0.9(8) . . . . ?
C042 C021 C03K C041 -7.3(13) . . . . ?
C042 C021 C03K C047 -137.7(7) . . . . ?
C042 C03T C00R C031 -1.2(10) . . . . ?
C042 C03T C00R C04K 136.5(7) . . . . ?
C047 C01W C027 C010 -1.1(8) . . . . ?
C047 C01W C027 C039 -140.3(6) . . . . ?
C047 C01W C03W C02R 142.1(6) . . . . ?
C047 C01W C03W C035 -3.5(10) . . . . ?
C047 C05K C040 C041 4.1(7) . . . . ?
C047 C05K C040 C04D -138.4(6) . . . . ?
C047 C03K C041 C03N 143.5(4) . . . . ?
C047 C03K C041 C040 -0.7(6) . . . . ?
C049 C02E C02S C00S -146.3(6) . . . . ?
C049 C02E C02S C056 -0.6(8) . . . . ?
C049 C03D C02O C012 -140.8(5) . . . . ?
C049 C03D C02O C04L 4.4(5) . . . . ?
C049 C03D C04T C054 141.1(5) . . . . ?
C049 C03D C04T C056 4.8(7) . . . . ?
C056 C04E C02M C020 -11.9(5) . . . . ?
C056 C04E C02M C03N 141.3(5) . . . . ?
C04N C05D C04K C030 138.6(5) . . . . ?
C04N C05D C04K C00R -2.0(5) . . . . ?
C04N C03Y C03T C042 -142.3(8) . . . . ?
C04N C03Y C03T C00R -0.5(11) . . . . ?
C03Y C035 C03W C01W 142.0(7) . . . . ?
C03Y C035 C03W C02R 7.7(12) . . . . ?
C03Y C04N C05I C02R 3.0(12) . . . . ?
C03Y C04N C05I C04O -144.1(8) . . . . ?
C03Y C03T C00R C031 -139.9(7) . . . . ?
C03Y C03T C00R C04K -2.2(10) . . . . ?
C00R C04K C030 C01Q -16.8(4) . . . . ?
C00R C04K C030 C055 141.6(4) . . . . ?
C05I C02R C039 C027 143.4(6) . . . . ?
C05I C02R C039 C02D -0.7(8) . . . . ?
C05I C02R C03W C01W -143.2(7) . . . . ?
C05I C02R C03W C035 -2.8(12) . . . . ?
C05I C04O C02I C02D -4.5(9) . . . . ?
C05I C04O C02I C04I -138.3(7) . . . . ?
C05I C04N C03Y C035 1.9(13) . . . . ?
C05I C04N C03Y C03T 136.7(9) . . . . ?
Br2 C00Z C02Q C038 -174.3(4) . . . . ?
N006 C00B C00M C02W -179.3(5) . . . . ?
N006 C00B C013 C018 0.3(5) . . . . ?
N006 C00B C013 C023 179.8(4) . . . . ?
N006 C00I C029 C02F -179.3(4) . . . . ?
N006 C00I C02P C03P -179.2(4) . . . . ?
N006 C00V C018 C013 0.0(5) . . . . ?
N006 C00V C018 C01J -179.1(4) . . . . ?
N006 C00V C01H C01L 178.5(5) . . . . ?
N00G C00C C038 C02Q 179.8(5) . . . . ?
C007 C00C C038 C02Q -0.3(7) . . . . ?
C007 C00E C00Z Br2 175.3(3) . . . . ?
C007 C00E C00Z C02Q -2.1(7) . . . . ?
C007 C00J C00O N00G 1.1(5) . . . . ?
C007 C00J C01D C011 54.6(6) . . . . ?
C007 C00J C01D C01K 175.6(4) . . . . ?
C007 C00J C01D C03G -63.6(6) . . . . ?
C00B N006 C00I C029 -139.1(4) . . . . ?
C00B N006 C00I C02P 40.7(6) . . . . ?
C00B N006 C00V C018 0.2(5) . . . . ?
C00B N006 C00V C01H -176.5(5) . . . . ?
C00B C00M C02W C01R -5.3(7) . . . . ?
C00B C013 C018 C00V -0.2(5) . . . . ?
C00B C013 C018 C01J 178.8(5) . . . . ?
C00B C013 C023 C01R 1.8(7) . . . . ?
C00C N00G C00O C00J -1.2(6) . . . . ?
C00C C007 C00E C00Z -0.2(6) . . . . ?
C00C C007 C00J C00O -0.6(5) . . . . ?
C00C C007 C00J C01D -178.5(4) . . . . ?
C00E C007 C00C N00G -178.7(4) . . . . ?
C00E C007 C00C C038 1.3(7) . . . . ?
C00E C007 C00J C00O 177.8(5) . . . . ?
C00E C007 C00J C01D -0.1(8) . . . . ?
C00E C00Z C02Q C038 3.2(8) . . . . ?
C00I N006 C00B C00M 8.1(8) . . . . ?
C00I N006 C00B C013 -177.6(4) . . . . ?
C00I N006 C00V C018 177.5(4) . . . . ?
C00I N006 C00V C01H 0.8(7) . . . . ?
C00I C029 C02F C03S -2.5(7) . . . . ?
C00I C02P C03P C03S -0.6(7) . . . . ?
C00J C007 C00C N00G -0.1(5) . . . . ?
C00J C007 C00C C038 180.0(4) . . . . ?
C00J C007 C00E C00Z -178.4(5) . . . . ?
C00J C01D C01K C01Z -101.7(5) . . . . ?
C00J C01D C01K C02A 104.0(5) . . . . ?
C00J C01D C03G C034 -103.9(5) . . . . ?
C00J C01D C03G C04Z 109.5(4) . . . . ?
C00M C00B C013 C018 175.0(4) . . . . ?
C00M C00B C013 C023 -5.5(7) . . . . ?
C00O N00G C00C C007 0.8(5) . . . . ?
C00O N00G C00C C038 -179.3(5) . . . . ?
C00O C00J C01D C011 -122.9(5) . . . . ?
C00O C00J C01D C01K -2.0(6) . . . . ?
C00O C00J C01D C03G 118.9(5) . . . . ?
C00P C017 C01V C03H 0.7(7) . . . . ?
C00P C017 C01V C04C 144.4(7) . . . . ?
C00P C017 C04V C01A 10.6(7) . . . . ?
C00P C017 C04V C03O -135.0(6) . . . . ?
C00P C02L C03Z C02Z -135.4(7) . . . . ?
C00P C02L C03Z C03H 4.0(9) . . . . ?
C00T C03A C04Q C04F 132.5(7) . . . . ?
C00T C03A C04Q C03I -11.9(8) . . . . ?
C00T C03A C04B C02G 6.3(8) . . . . ?
C00T C03A C04B C04W -145.8(7) . . . . ?
C00T C05L C048 C025 4.5(4) . . . . ?
C00T C05L C048 C058 -139.4(3) . . . . ?
C00V N006 C00B C00M -174.7(5) . . . . ?
C00V N006 C00B C013 -0.3(5) . . . . ?
C00V N006 C00I C029 44.1(6) . . . . ?
C00V N006 C00I C02P -136.1(5) . . . . ?
C00V C018 C01J C022 1.4(7) . . . . ?
C00V C01H C01L C022 -1.9(8) . . . . ?
C00W C01T C03M C00T -139.9(4) . . . . ?
C00W C01T C03M C025 -1.4(7) . . . . ?
C00W C01T C03I C04Q 141.7(4) . . . . ?
C00W C01T C03I C02H 0.5(5) . . . . ?
C00W C00X C03U C02Z 138.3(5) . . . . ?
C00W C00X C03U C05E 5.0(9) . . . . ?
C00W C00X C02H C03I 0.3(4) . . . . ?
C00W C00X C02H C04P -142.3(3) . . . . ?
C00W C02J C03F C025 -3.3(7) . . . . ?
C00W C02J C03F C03X 141.7(5) . . . . ?
C00W C02J C043 C04A -142.7(4) . . . . ?
C00W C02J C043 C05E -2.9(8) . . . . ?
C00Z C02Q C038 C00C -1.8(7) . . . . ?
C011 C046 C04U C02X 0.0 . . . . ?
C011 C046 C04U C02G 136.6(4) . . . . ?
C011 C046 C04Z C03G 6.2(4) . . . . ?
C011 C046 C04Z C04W -141.3(7) . . . . ?
C011 C019 C01I C01Z 22.5(4) . . . . ?
C011 C019 C01I C022 -101.8(4) . . . . ?
C011 C019 C01I C01A 136.9(3) . . . . ?
C011 C01D C01K C01Z 23.4(5) . . . . ?
C011 C01D C01K C02A -130.8(4) . . . . ?
C011 C01D C03G C034 131.5(4) . . . . ?
C011 C01D C03G C04Z -15.1(5) . . . . ?
C046 C011 C019 C02K 0.0 . . . . ?
C046 C011 C019 C01I -151.0(3) . . . . ?
C046 C011 C01D C00J -106.3(4) . . . . ?
C046 C011 C01D C01K 130.5(3) . . . . ?
C046 C011 C01D C03G 19.0(4) . . . . ?
C046 C04U C02X C02K 0.0 . . . . ?
C046 C04U C02X C04J 145.6(3) . . . . ?
C046 C04U C02G C04S -144.0(4) . . . . ?
C046 C04U C02G C04B 4.2(6) . . . . ?
C046 C04Z C04W C04F 131.0(8) . . . . ?
C046 C04Z C04W C04B -0.1(11) . . . . ?
C04U C046 C04Z C03G 147.6(3) . . . . ?
C04U C046 C04Z C04W 0.1(8) . . . . ?
C04U C02X C02K C019 0.0 . . . . ?
C04U C02X C02K C02N 139.3(4) . . . . ?
C04U C02X C04J C04X -142.5(3) . . . . ?
C04U C02X C04J C04S -1.6(3) . . . . ?
C04U C02G C04B C03A -144.9(5) . . . . ?
C04U C02G C04B C04W -5.0(12) . . . . ?
C02X C04U C02G C04S -1.9(5) . . . . ?
C02X C04U C02G C04B 146.3(5) . . . . ?
C02X C02K C019 C011 0.0 . . . . ?
C02X C02K C019 C01I 153.6(3) . . . . ?
C02X C02K C02N C01A -142.7(3) . . . . ?
C02X C02K C02N C04R -0.4(4) . . . . ?
C02X C04J C04S C05L -138.9(3) . . . . ?
C02X C04J C04S C02G 0.3(4) . . . . ?
C02K C02X C04J C04X 1.6(4) . . . . ?
C02K C02X C04J C04S 142.6(3) . . . . ?
C02K C019 C01I C01Z -130.5(3) . . . . ?
C02K C019 C01I C022 105.2(4) . . . . ?
C02K C019 C01I C01A -16.1(4) . . . . ?
C02K C02N C04R C03V -137.5(4) . . . . ?
C02K C02N C04R C04X -0.5(4) . . . . ?
C019 C011 C046 C04U 0.0 . . . . ?
C019 C011 C046 C04Z 138.1(3) . . . . ?
C019 C011 C01D C00J 100.5(4) . . . . ?
C019 C011 C01D C01K -22.7(4) . . . . ?
C019 C011 C01D C03G -134.2(3) . . . . ?
C019 C02K C02N C01A 0.3(3) . . . . ?
C019 C02K C02N C04R 142.6(3) . . . . ?
C019 C01I C01Z C00P 129.7(4) . . . . ?
C019 C01I C01Z C01K -22.5(6) . . . . ?
C019 C01I C022 C01J 45.1(6) . . . . ?
C019 C01I C022 C01L -135.7(5) . . . . ?
C019 C01I C01A C04V -137.0(3) . . . . ?
C019 C01I C01A C02N 16.5(4) . . . . ?
C013 C00B C00M C02W 7.2(7) . . . . ?
C013 C018 C01J C022 -177.4(4) . . . . ?
C017 C00P C01Z C01I -12.5(6) . . . . ?
C017 C00P C01Z C01K 143.6(4) . . . . ?
C017 C00P C02L C02A -140.7(5) . . . . ?
C017 C00P C02L C03Z -0.5(9) . . . . ?
C017 C01V C03H C03Z 2.9(9) . . . . ?
C017 C01V C03H C05E 141.8(6) . . . . ?
C017 C01V C04C C04A -140.5(9) . . . . ?
C017 C01V C04C C03O 0.2(8) . . . . ?
C017 C04V C01A C01I 8.1(5) . . . . ?
C017 C04V C01A C02N -143.5(4) . . . . ?
C017 C04V C03O C04C -1.1(5) . . . . ?
C017 C04V C03O C03V 144.2(4) . . . . ?
C018 C00V C01H C01L 2.1(7) . . . . ?
C018 C013 C023 C01R -178.8(5) . . . . ?
C018 C01J C022 C01I 178.0(4) . . . . ?
C018 C01J C022 C01L -1.2(7) . . . . ?
C01D C00J C00O N00G 179.1(4) . . . . ?
C01D C011 C046 C04U -154.7(3) . . . . ?
C01D C011 C046 C04Z -16.6(4) . . . . ?
C01D C011 C019 C02K 150.6(3) . . . . ?
C01D C011 C019 C01I -0.3(4) . . . . ?
C01D C01K C01Z C00P -154.8(4) . . . . ?
C01D C01K C01Z C01I -1.2(7) . . . . ?
C01D C01K C02A C02L 157.4(4) . . . . ?
C01D C01K C02A C04H 15.8(9) . . . . ?
C01D C03G C04Z C046 6.5(5) . . . . ?
C01D C03G C04Z C04W 159.8(6) . . . . ?
C01H C00V C018 C013 177.1(4) . . . . ?
C01H C00V C018 C01J -2.0(7) . . . . ?
C01H C01L C022 C01I -177.7(5) . . . . ?
C01H C01L C022 C01J 1.5(8) . . . . ?
C01I C01A C02N C02K -11.6(4) . . . . ?
C01I C01A C02N C04R -154.1(4) . . . . ?
C01K C01D C03G C034 19.5(6) . . . . ?
C01K C01D C03G C04Z -127.1(4) . . . . ?
C01K C02A C02L C00P -1.5(5) . . . . ?
C01K C02A C02L C03Z -145.5(6) . . . . ?
C01K C02A C04H C04M 127.9(8) . . . . ?
C01K C02A C04H C034 -2.3(10) . . . . ?
C01T C00W C00X C03U -143.9(5) . . . . ?
C01T C00W C00X C02H 0.0(5) . . . . ?
C01T C00W C02J C03F 1.8(7) . . . . ?
C01T C00W C02J C043 139.4(5) . . . . ?
C01T C03I C02H C00X -0.5(4) . . . . ?
C01T C03I C02H C04P 140.7(4) . . . . ?
C01V C017 C04V C01A 146.8(4) . . . . ?
C01V C017 C04V C03O 1.2(5) . . . . ?
C01V C03H C03Z C02Z 136.7(7) . . . . ?
C01V C03H C03Z C02L -5.2(10) . . . . ?
C01V C03H C05E C03U -144.5(6) . . . . ?
C01V C03H C05E C043 -7.5(9) . . . . ?
C01V C04C C03O C04V 0.5(7) . . . . ?
C01V C04C C03O C03V -143.6(5) . . . . ?
C01Z C00P C017 C01V -141.8(5) . . . . ?
C01Z C00P C017 C04V -8.4(8) . . . . ?
C01Z C00P C02L C02A 1.8(5) . . . . ?
C01Z C00P C02L C03Z 142.0(6) . . . . ?
C01Z C01I C022 C01J -77.8(5) . . . . ?
C01Z C01I C022 C01L 101.3(5) . . . . ?
C01Z C01I C01A C04V -25.6(5) . . . . ?
C01Z C01I C01A C02N 127.9(4) . . . . ?
C01Z C01K C02A C02L 0.7(5) . . . . ?
C01Z C01K C02A C04H -140.9(7) . . . . ?
C022 C01I C01Z C00P -102.8(4) . . . . ?
C022 C01I C01Z C01K 105.0(5) . . . . ?
C022 C01I C01A C04V 101.2(4) . . . . ?
C022 C01I C01A C02N -105.3(4) . . . . ?
C023 C013 C018 C00V -179.6(5) . . . . ?
C023 C013 C018 C01J -0.7(9) . . . . ?
C023 C01R C02W C00M 2.1(8) . . . . ?
C025 C03F C03X C044 2.4(7) . . . . ?
C025 C03F C03X C04A 144.3(5) . . . . ?
C025 C048 C058 C044 4.2(6) . . . . ?
C025 C048 C058 C04X -140.8(4) . . . . ?
C029 C00I C02P C03P 0.7(7) . . . . ?
C029 C02F C03S C03P 2.7(8) . . . . ?
C02A C01K C01Z C00P 0.5(5) . . . . ?
C02A C01K C01Z C01I 154.0(4) . . . . ?
C02A C02L C03Z C02Z -1.1(9) . . . . ?
C02A C02L C03Z C03H 138.3(6) . . . . ?
C00X C00W C01T C03M 143.2(4) . . . . ?
C00X C00W C01T C03I -0.2(5) . . . . ?
C00X C00W C02J C03F -138.4(5) . . . . ?
C00X C00W C02J C043 -0.8(6) . . . . ?
C00X C03U C02Z C04M -0.2(7) . . . . ?
C00X C03U C02Z C03Z -145.1(6) . . . . ?
C00X C03U C05E C03H 135.5(7) . . . . ?
C00X C03U C05E C043 -7.8(10) . . . . ?
C00X C02H C04P C04M -2.4(5) . . . . ?
C00X C02H C04P C04Y 139.4(4) . . . . ?
C03U C00X C02H C03I 139.8(6) . . . . ?
C03U C00X C02H C04P -2.9(7) . . . . ?
C03U C02Z C04M C04H -145.0(6) . . . . ?
C03U C02Z C04M C04P -5.6(10) . . . . ?
C03U C02Z C03Z C02L 143.4(6) . . . . ?
C03U C02Z C03Z C03H 2.8(7) . . . . ?
C02Z C03U C05E C03H 0.0(7) . . . . ?
C02Z C03U C05E C043 -143.4(5) . . . . ?
C02Z C04M C04H C02A 14.6(11) . . . . ?
C02Z C04M C04H C034 145.8(6) . . . . ?
C02Z C04M C04P C04Y -137.9(7) . . . . ?
C02Z C04M C04P C02H 7.3(10) . . . . ?
C04M C02Z C03Z C02L 7.6(11) . . . . ?
C04M C02Z C03Z C03H -133.0(8) . . . . ?
C02J C00W C01T C03M 0.5(6) . . . . ?
C02J C00W C01T C03I -142.9(4) . . . . ?
C02J C00W C00X C03U 0.0(7) . . . . ?
C02J C00W C00X C02H 143.8(4) . . . . ?
C02J C03F C03X C044 -144.5(5) . . . . ?
C02J C03F C03X C04A -2.7(6) . . . . ?
C02J C043 C04A C03X 0.1(5) . . . . ?
C02J C043 C04A C04C 143.6(7) . . . . ?
C02J C043 C05E C03U 6.9(9) . . . . ?
C02J C043 C05E C03H -129.7(7) . . . . ?
C02L C00P C017 C01V -1.8(7) . . . . ?
C02L C00P C017 C04V 131.6(7) . . . . ?
C02L C00P C01Z C01I -157.7(4) . . . . ?
C02L C00P C01Z C01K -1.6(5) . . . . ?
C02L C02A C04H C04M -10.3(10) . . . . ?
C02L C02A C04H C034 -140.5(6) . . . . ?
C02P C00I C029 C02F 0.8(7) . . . . ?
C02P C03P C03S C02F -1.1(8) . . . . ?
C02W C01R C023 C013 -0.3(8) . . . . ?
C034 C03G C04Z C046 -137.8(5) . . . . ?
C034 C03G C04Z C04W 15.5(10) . . . . ?
C034 C04Y C04F C04Q 138.1(5) . . . . ?
C034 C04Y C04F C04W -4.8(7) . . . . ?
C034 C04Y C04P C04M 0.6(5) . . . . ?
C034 C04Y C04P C02H -144.2(4) . . . . ?
C03A C00T C03M C01T -1.6(7) . . . . ?
C03A C00T C03M C025 -144.1(5) . . . . ?
C03A C00T C05L C04S -0.4(7) . . . . ?
C03A C00T C05L C048 140.0(6) . . . . ?
C03A C04Q C03I C01T 5.9(5) . . . . ?
C03A C04Q C03I C02H 142.5(5) . . . . ?
C03A C04B C04W C04F 5.9(8) . . . . ?
C03A C04B C04W C04Z 143.7(7) . . . . ?
C03F C025 C03M C00T 138.8(5) . . . . ?
C03F C025 C03M C01T 0.0(7) . . . . ?
C03F C025 C048 C05L -141.4(5) . . . . ?
C03F C025 C048 C058 2.9(6) . . . . ?
C03F C02J C043 C04A -1.7(5) . . . . ?
C03F C02J C043 C05E 138.1(7) . . . . ?
C03F C03X C044 C03V 140.0(6) . . . . ?
C03F C03X C044 C058 5.8(10) . . . . ?
C03F C03X C04A C043 1.5(5) . . . . ?
C03F C03X C04A C04C -140.3(8) . . . . ?
C03G C01D C01K C01Z 132.2(4) . . . . ?
C03G C01D C01K C02A -22.1(5) . . . . ?
C03G C034 C04H C02A -0.8(12) . . . . ?
C03G C034 C04H C04M -140.6(7) . . . . ?
C03G C034 C04Y C04F 7.6(7) . . . . ?
C03G C034 C04Y C04P 150.6(4) . . . . ?
C03G C04Z C04W C04F -11.7(12) . . . . ?
C03G C04Z C04W C04B -142.7(7) . . . . ?
C03H C01V C04C C04A -0.2(12) . . . . ?
C03H C01V C04C C03O 140.5(6) . . . . ?
C03M C00T C03A C04Q 10.0(10) . . . . ?
C03M C00T C03A C04B 138.9(6) . . . . ?
C03M C00T C05L C04S -146.2(3) . . . . ?
C03M C00T C05L C048 -5.8(4) . . . . ?
C03M C01T C03I C04Q 0.7(6) . . . . ?
C03M C01T C03I C02H -140.5(4) . . . . ?
C03M C025 C03F C02J 2.4(7) . . . . ?
C03M C025 C03F C03X -141.5(5) . . . . ?
C03M C025 C048 C05L -1.3(5) . . . . ?
C03M C025 C048 C058 143.1(4) . . . . ?
C03X C044 C03V C04R -147.7(5) . . . . ?
C03X C044 C03V C03O -4.9(8) . . . . ?
C03X C044 C058 C04X 137.7(7) . . . . ?
C03X C044 C058 C048 -9.1(10) . . . . ?
C03X C04A C04C C01V 136.2(9) . . . . ?
C03X C04A C04C C03O -1.1(11) . . . . ?
C03Z C02Z C04M C04H -12.8(10) . . . . ?
C03Z C02Z C04M C04P 126.5(10) . . . . ?
C03Z C03H C05E C03U 1.7(8) . . . . ?
C03Z C03H C05E C043 138.7(7) . . . . ?
C043 C02J C03F C025 -142.2(5) . . . . ?
C043 C02J C03F C03X 2.8(6) . . . . ?
C043 C04A C04C C01V 0.4(12) . . . . ?
C043 C04A C04C C03O -136.9(7) . . . . ?
C044 C03X C04A C043 138.7(7) . . . . ?
C044 C03X C04A C04C -3.1(12) . . . . ?
C044 C03V C03O C04C 1.5(6) . . . . ?
C044 C03V C03O C04V -138.0(5) . . . . ?
C04A C03X C044 C03V 5.6(10) . . . . ?
C04A C03X C044 C058 -128.6(9) . . . . ?
C04A C043 C05E C03U 144.3(6) . . . . ?
C04A C043 C05E C03H 7.7(8) . . . . ?
C04A C04C C03O C04V 145.7(6) . . . . ?
C04A C04C C03O C03V 1.6(9) . . . . ?
C04C C01V C03H C03Z -135.6(8) . . . . ?
C04C C01V C03H C05E 3.3(9) . . . . ?
C04H C02A C02L C00P 147.2(5) . . . . ?
C04H C02A C02L C03Z 3.2(8) . . . . ?
C04H C04M C04P C04Y 1.7(6) . . . . ?
C04H C04M C04P C02H 146.8(4) . . . . ?
C04H C034 C03G C01D -9.8(10) . . . . ?
C04H C034 C03G C04Z 132.2(9) . . . . ?
C04H C034 C04Y C04F -146.2(5) . . . . ?
C04H C034 C04Y C04P -3.2(6) . . . . ?
C04V C017 C01V C03H -144.5(6) . . . . ?
C04V C017 C01V C04C -0.8(8) . . . . ?
C04V C01A C02N C02K 142.5(4) . . . . ?
C04V C01A C02N C04R 0.0 . . . . ?
C01A C01I C01Z C00P 26.5(5) . . . . ?
C01A C01I C01Z C01K -125.7(5) . . . . ?
C01A C01I C022 C01J 154.9(4) . . . . ?
C01A C01I C022 C01L -25.9(7) . . . . ?
C01A C04V C03O C04C -145.3(4) . . . . ?
C01A C04V C03O C03V 0.0 . . . . ?
C01A C02N C04R C03V 0.0 . . . . ?
C01A C02N C04R C04X 137.0(4) . . . . ?
C02N C02K C019 C011 -142.2(3) . . . . ?
C02N C02K C019 C01I 11.4(3) . . . . ?
C02N C04R C03V C044 143.6(4) . . . . ?
C02N C04R C03V C03O 0.0 . . . . ?
C02N C04R C04X C04J 2.0(5) . . . . ?
C02N C04R C04X C058 -141.9(3) . . . . ?
C04R C03V C03O C04C 139.5(5) . . . . ?
C04R C03V C03O C04V 0.0 . . . . ?
C04R C04X C04J C02X -2.4(4) . . . . ?
C04R C04X C04J C04S -139.8(4) . . . . ?
C04R C04X C058 C044 -1.3(5) . . . . ?
C04R C04X C058 C048 144.2(4) . . . . ?
C03V C044 C058 C04X 1.6(6) . . . . ?
C03V C044 C058 C048 -145.2(4) . . . . ?
C03V C04R C04X C04J 144.1(3) . . . . ?
C03V C04R C04X C058 0.2(3) . . . . ?
C03O C04V C01A C01I 151.6(4) . . . . ?
C03O C04V C01A C02N 0.0 . . . . ?
C04X C04R C03V C044 0.6(4) . . . . ?
C04X C04R C03V C03O -143.0(4) . . . . ?
C04X C04J C04S C05L 0.0 . . . . ?
C04X C04J C04S C02G 139.2(5) . . . . ?
C04J C02X C02K C019 -139.4(4) . . . . ?
C04J C02X C02K C02N -0.1(4) . . . . ?
C04J C04X C058 C044 -145.5(5) . . . . ?
C04J C04X C058 C048 0.0 . . . . ?
C04J C04S C05L C00T 135.6(4) . . . . ?
C04J C04S C05L C048 0.0 . . . . ?
C04J C04S C02G C04U 0.9(5) . . . . ?
C04J C04S C02G C04B -130.7(7) . . . . ?
C04S C05L C048 C025 143.9(3) . . . . ?
C04S C05L C048 C058 0.0 . . . . ?
C04S C02G C04B C03A -12.5(9) . . . . ?
C04S C02G C04B C04W 127.4(11) . . . . ?
C05L C00T C03A C04Q -130.8(8) . . . . ?
C05L C00T C03A C04B -1.9(9) . . . . ?
C05L C00T C03M C01T 147.7(4) . . . . ?
C05L C00T C03M C025 5.2(5) . . . . ?
C05L C04S C02G C04U 142.4(3) . . . . ?
C05L C04S C02G C04B 10.8(9) . . . . ?
C05L C048 C058 C044 145.0(5) . . . . ?
C05L C048 C058 C04X 0.0 . . . . ?
C048 C025 C03F C02J 137.8(5) . . . . ?
C048 C025 C03F C03X -6.1(7) . . . . ?
C048 C025 C03M C00T -2.7(6) . . . . ?
C048 C025 C03M C01T -141.5(4) . . . . ?
C058 C044 C03V C04R -1.4(5) . . . . ?
C058 C044 C03V C03O 141.4(5) . . . . ?
C058 C04X C04J C02X 137.3(4) . . . . ?
C058 C04X C04J C04S 0.0 . . . . ?
C04Y C034 C03G C01D -154.0(5) . . . . ?
C04Y C034 C03G C04Z -12.0(8) . . . . ?
C04Y C034 C04H C02A 143.7(5) . . . . ?
C04Y C034 C04H C04M 4.0(7) . . . . ?
C04Y C04F C04Q C03A -142.3(5) . . . . ?
C04Y C04F C04Q C03I 0.0 . . . . ?
C04Y C04F C04W C04Z 7.4(11) . . . . ?
C04Y C04F C04W C04B 139.7(6) . . . . ?
C04F C04Y C04P C04M 144.8(5) . . . . ?
C04F C04Y C04P C02H 0.0 . . . . ?
C04F C04Q C03I C01T -136.6(4) . . . . ?
C04F C04Q C03I C02H 0.0 . . . . ?
C04Q C03A C04B C02G 148.9(5) . . . . ?
C04Q C03A C04B C04W -3.2(7) . . . . ?
C04Q C04F C04W C04Z -139.0(8) . . . . ?
C04Q C04F C04W C04B -6.7(7) . . . . ?
C04Q C03I C02H C00X -141.1(4) . . . . ?
C04Q C03I C02H C04P 0.0 . . . . ?
C03I C01T C03M C00T -2.9(7) . . . . ?
C03I C01T C03M C025 135.6(5) . . . . ?
C03I C02H C04P C04M -141.8(5) . . . . ?
C03I C02H C04P C04Y 0.0 . . . . ?
C02H C00X C03U C02Z 4.0(8) . . . . ?
C02H C00X C03U C05E -129.4(8) . . . . ?
C04P C04M C04H C02A -135.1(8) . . . . ?
C04P C04M C04H C034 -3.8(8) . . . . ?
C04P C04Y C04F C04Q 0.0 . . . . ?
C04P C04Y C04F C04W -142.9(6) . . . . ?
C04Z C046 C04U C02X -139.1(3) . . . . ?
C04Z C046 C04U C02G -2.5(4) . . . . ?
C02G C04U C02X C02K -143.7(3) . . . . ?
C02G C04U C02X C04J 1.9(3) . . . . ?
C02G C04S C05L C00T -2.7(5) . . . . ?
C02G C04S C05L C048 -138.3(4) . . . . ?
C02G C04B C04W C04F -134.5(10) . . . . ?
C02G C04B C04W C04Z 3.3(14) . . . . ?
C04B C03A C04Q C04F -0.9(6) . . . . ?
C04B C03A C04Q C03I -145.3(4) . . . . ?
C04W C04F C04Q C03A 4.6(6) . . . . ?
C04W C04F C04Q C03I 146.9(5) . . . . ?
C05E C03U C02Z C04M 143.3(6) . . . . ?
C05E C03U C02Z C03Z -1.6(7) . . . . ?
C05E C03H C03Z C02Z -2.9(7) . . . . ?
C05E C03H C03Z C02L -144.9(6) . . . . ?
C05E C043 C04A C03X -147.6(5) . . . . ?
C05E C043 C04A C04C -4.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
