# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_kyg_auto
_database_code_depnum_ccdc_archive 'CCDC 2354646'
loop_
_audit_author_name
_audit_author_address
'Ke Jin'
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_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        1
_chemical_formula_moiety         'C32 H36 Br2 N2 O4'
_chemical_formula_sum            'C32 H36 Br2 N2 O4'
_chemical_formula_weight         672.45
_chemical_absolute_configuration ab
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0653(2)
_cell_length_b                   8.3658(2)
_cell_length_c                   20.4585(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.228(2)
_cell_angle_gamma                90
_cell_volume                     1547.32(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1390
_cell_measurement_theta_min      2.2050
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    3.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13231
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.379
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00   3.00   0.50    0.50    --   42.20 -82.00 -30.00   62
  2  ω     14.00  91.00   0.50    0.50    --   42.20  54.00  30.00  154
  3  ω      1.00  35.00   0.50    0.50    --   42.20 -82.00 120.00   68
  4  ω     29.00  69.00   0.50    0.50    --   42.20 -82.00 -30.00   80
  5  ω     90.00 130.00   0.50    0.50    --   42.20  77.00 -90.00   80
  6  ω    107.00 132.00   0.50    0.50    --   42.20  54.00  30.00   50
  7  ω     -3.00  22.00   0.50    0.50    --   42.20 -82.00 150.00   50
  8  ω     41.00  66.00   0.50    0.50    --   42.20 -82.00 120.00   50
  9  ω     -1.00  54.00   0.50    0.50    --   42.20 -65.00 -90.00  110
 10  ω    -33.00   1.00   0.50    0.50    --   42.20 -77.00-120.00   68
 11  ω     26.00  68.00   0.50    0.50    --   42.20 -82.00-180.00   84
 12  ω    -45.00  15.00   0.50    0.50    --   42.20 -82.00-180.00  120
 13  ω     29.00  67.00   0.50    0.50    --   42.20 -65.00   0.00   76
 14  ω     67.00 110.00   0.50    0.50    --   42.20  82.00  30.00   86
 15  ω      9.00  65.00   0.50    0.50    --   42.20 -77.00-120.00  112
 16  ω     27.00  53.00   0.50    0.50    --   42.20  77.00 -90.00   52
 17  ω     30.00  64.00   0.50    0.50    --   42.20 -77.00 120.00   68
 18  ω    -43.00  -1.00   0.50    0.50    --   42.20 -77.00 120.00   84
 19  ω     59.00  84.00   0.50    0.50    --   42.20  77.00 -90.00   50
 20  ω     38.00  78.00   0.50    0.50    --   93.70 -82.00 -30.00   80
 21  ω     66.00 121.00   0.50    0.50    --   93.70 -59.00  90.00  110
 22  ω      9.00 107.00   0.50    0.50    --   93.70 -82.00  90.00  196
 23  ω      6.00  62.00   0.50    0.50    --   93.70 -59.00  90.00  112
 24  ω     15.00 128.00   0.50    0.50    --   93.70 -33.00 -90.00  226
 25  ω     64.00 107.00   0.50    0.50    --   93.70 -82.00 150.00   86
 26  ω     54.00 102.00   0.50    0.50    --   93.70 -33.00  90.00   96
 27  ω      4.00  48.00   0.50    0.50    --   93.70 -82.00 150.00   88
 28  ω     10.00 117.00   0.50    0.50    --   93.70 -82.00 -60.00  214
 29  ω     60.00 122.00   0.50    0.50    --   93.70 -42.00 150.00  124
 30  ω      4.00 134.00   0.50    0.50    --   93.70  17.00 -90.00  260
 31  ω     52.00 103.00   0.50    0.50    --   93.70 -82.00-150.00  102
 32  ω      4.00  37.00   0.50    0.50    --   93.70 -33.00  90.00   66
 33  ω     68.00  93.00   0.50    0.50    --   93.70 -82.00 120.00   50
 34  ω     51.00  85.00   0.50    0.50    --   93.70 -82.00-120.00   68
 35  ω      4.00 183.00   0.50    0.50    --   93.70   8.00  90.00  358
 36  ω     28.00  55.00   0.50    0.50    --   93.70 -77.00  60.00   54
 37  ω     54.00 102.00   0.50    0.50    --   93.70 -82.00  30.00   96
 38  ω     46.00  93.00   0.50    0.50    --   93.70 -82.00 -90.00   94
 39  ω     74.00 100.00   0.50    0.50    --   93.70 -82.00   0.00   52
 40  ω     61.00  86.00   0.50    0.50    --   93.70 -82.00  60.00   50
 41  ω     32.00 118.00   0.50    0.50    --   93.70 -50.00 -60.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0598101000
_diffrn_orient_matrix_UB_12      -0.0882058000
_diffrn_orient_matrix_UB_13      -0.0586081000
_diffrn_orient_matrix_UB_21      -0.0597629000
_diffrn_orient_matrix_UB_22      -0.1590873000
_diffrn_orient_matrix_UB_23      0.0252742000
_diffrn_orient_matrix_UB_31      -0.1479384000
_diffrn_orient_matrix_UB_32      0.0285607000
_diffrn_orient_matrix_UB_33      -0.0403714000
_diffrn_oxdiff_digest_frames     
;
01cb684a0709e5665410b2b42591f0d96e042589135
;
_diffrn_oxdiff_digest_hkl        
;
01adcb971cbac685d099a9162a908d3c4a890e
;
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.899
_reflns_number_gt                5101
_reflns_number_total             5342
_reflns_odcompleteness_completeness 98.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_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         1.580
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 
;
 Flack x determined using 2010 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.099
_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)+(0.1544P)²+1.1578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C17 = C23-C22
 1.45 with sigma of 0.002
 C22-C21
 1.45 with sigma of 0.002
 C21-C20
 1.45 with sigma of 0.002
 C20-C19
 1.45 with sigma of 0.002
 C19-C18
 1.45 with sigma of 0.002
 C18-C17
 1.45 with sigma of 0.002
 C8-C7
 1.45 with sigma of 0.002
 C26-C25
 1.45 with sigma of 0.002
 C7-C6
 1.45 with sigma of 0.002
 C28-C26
 1.45 with sigma of 0.002
 C29-C28
 1.4 with sigma of 0.002
 C28-C27
 1.4 with sigma of 0.002
 C32-C27
 1.4 with sigma of 0.002
 C32-C31
 1.4 with sigma of 0.002
 C31-C30
 1.4 with sigma of 0.002
 C3-C4
 1.4 with sigma of 0.002
 C4-C5
 1.4 with sigma of 0.002
 C5-C6
 1.4 with sigma of 0.002
 C6-C1
 1.4 with sigma of 0.002
 C1-C2
 1.4 with sigma of 0.002
 C2-C3
 1.4 with sigma of 0.002
 C15-C10
 1.4 with sigma of 0.002
 C10-C11
 1.4 with sigma of 0.002
 C11-C12
 1.4 with sigma of 0.002
 C13-C12
 1.4 with sigma of 0.002
 C14-C13
 1.4 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C24 \\sim C28 \\sim C13 \\sim C10 \\sim C12 \\sim C11 \\sim C27 \\sim C15 \\sim
C14 \\sim C32 \\sim C6 \\sim C9 \\sim C7 \\sim C26 \\sim C23 \\sim C1 \\sim C29
\\sim C5 \\sim C2 \\sim C31 \\sim C30 \\sim C3 \\sim C25 \\sim C8 \\sim C16
\\sim C4 \\sim C22 \\sim C19 \\sim C18 \\sim C21 \\sim C20 \\sim C17: within 2A
with sigma of 0.004 and sigma for terminal atoms of 0.008
4.a Ternary CH refined with riding coordinates:
 C7(H7), C26(H26)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C16(H16A,H16B), C22(H22A,H22B), C19(H19A,H19B), C18(H18A,
 H18B), C21(H21A,H21B), C20(H20A,H20B), C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C27(H27), C14(H14), C32(H32), C1(H1), C29(H29), C5(H5), C2(H2),
 C31(H31), C30(H30), C3(H3), C4(H4)
4.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_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
Br2 Br 0.97306(10) 0.7037(3) 0.23868(5) 0.0480(3) Uani 1 1 d . . . . .
Br1 Br 0.29387(12) 0.5186(3) 0.14475(6) 0.0626(4) Uani 1 1 d . . . . .
O2 O 0.8866(8) 0.3069(8) 0.2094(3) 0.0403(15) Uani 1 1 d . . . . .
O1 O 1.0308(8) 0.2684(9) 0.1253(3) 0.0467(16) Uani 1 1 d . . . . .
O3 O 0.4300(8) 0.6939(9) 0.3282(3) 0.0416(14) Uani 1 1 d . . . . .
O4 O 0.2658(8) 0.8968(10) 0.3130(4) 0.0529(18) Uani 1 1 d . . . . .
N1 N 0.8612(9) 0.4717(9) 0.1250(3) 0.0351(16) Uani 1 1 d . . . . .
N2 N 0.4027(8) 0.8134(10) 0.2303(4) 0.0375(16) Uani 1 1 d . . . . .
C24 C 0.9366(9) 0.3408(10) 0.1513(4) 0.0308(16) Uani 1 1 d . U . . .
C28 C 0.8584(7) 0.1306(9) 0.2959(4) 0.0383(14) Uani 1 1 d D U . . .
C13 C 0.7772(7) 0.6568(8) 0.2080(3) 0.0278(13) Uani 1 1 d D U . . .
C10 C 0.4862(7) 0.5862(8) 0.1675(3) 0.0315(14) Uani 1 1 d D U . . .
C12 C 0.7497(7) 0.5419(8) 0.1590(3) 0.0290(13) Uani 1 1 d D U . . .
C11 C 0.6021(6) 0.5037(9) 0.1410(3) 0.0324(14) Uani 1 1 d D U . . .
H11 H 0.580586 0.422113 0.110970 0.039 Uiso 1 1 calc R . . . .
C27 C 0.7093(7) 0.1760(10) 0.2930(4) 0.0439(17) Uani 1 1 d D U . . .
H27 H 0.674303 0.245699 0.260008 0.053 Uiso 1 1 calc R . . . .
C15 C 0.5195(9) 0.7115(9) 0.2114(3) 0.0323(13) Uani 1 1 d D U . . .
C14 C 0.6606(8) 0.7419(9) 0.2326(4) 0.0322(14) Uani 1 1 d D U . . .
H14 H 0.680916 0.820762 0.264013 0.039 Uiso 1 1 calc R . . . .
C32 C 0.6107(10) 0.1213(11) 0.3375(4) 0.0513(18) Uani 1 1 d D U . . .
H32 H 0.512798 0.155348 0.334387 0.062 Uiso 1 1 calc R . . . .
C6 C 0.5405(9) 0.6282(12) 0.4302(3) 0.0499(16) Uani 1 1 d D U . . .
C9 C 0.3582(10) 0.8101(11) 0.2923(4) 0.0340(17) Uani 1 1 d . U . . .
C7 C 0.4030(8) 0.6832(11) 0.3968(4) 0.0460(18) Uani 1 1 d D U . . .
H7 H 0.380153 0.790059 0.412894 0.055 Uiso 1 1 calc R . . . .
C26 C 0.9642(8) 0.1870(11) 0.2511(4) 0.0386(16) Uani 1 1 d D U . . .
H26 H 0.992337 0.097560 0.223715 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8857(17) 0.5279(13) 0.0587(5) 0.068(3) Uani 1 1 d D U . . .
H23A H 0.973671 0.475279 0.045114 0.081 Uiso 1 1 calc R . . . .
H23B H 0.803181 0.491404 0.029660 0.081 Uiso 1 1 calc R . . . .
C1 C 0.5786(12) 0.6743(13) 0.4950(4) 0.058(2) Uani 1 1 d D U . . .
H1 H 0.517143 0.743539 0.516003 0.069 Uiso 1 1 calc R . . . .
C29 C 0.9026(12) 0.0220(10) 0.3456(4) 0.0444(16) Uani 1 1 d D U . . .
H29 H 1.000462 -0.012320 0.348980 0.053 Uiso 1 1 calc R . . . .
C5 C 0.6363(11) 0.5219(13) 0.4019(5) 0.060(2) Uani 1 1 d D U . . .
H5 H 0.612376 0.487945 0.359124 0.072 Uiso 1 1 calc R . . . .
C2 C 0.7080(12) 0.6173(16) 0.5287(5) 0.068(2) Uani 1 1 d D U . . .
H2 H 0.729781 0.647648 0.572026 0.081 Uiso 1 1 calc R . . . .
C31 C 0.6616(10) 0.0147(11) 0.3869(4) 0.0513(18) Uani 1 1 d D U . . .
H31 H 0.598265 -0.021694 0.417415 0.062 Uiso 1 1 calc R . . . .
C30 C 0.8088(9) -0.0366(12) 0.3897(5) 0.0509(18) Uani 1 1 d D U . . .
H30 H 0.843150 -0.110090 0.421390 0.061 Uiso 1 1 calc R . . . .
C3 C 0.8053(15) 0.5159(17) 0.4986(5) 0.074(2) Uani 1 1 d D U . . .
H3 H 0.893743 0.483696 0.520619 0.089 Uiso 1 1 calc R . . . .
C25 C 1.0973(10) 0.2582(13) 0.2826(6) 0.055(2) Uani 1 1 d D U . . .
H25A H 1.160244 0.293678 0.249727 0.083 Uiso 1 1 calc GR . . . .
H25B H 1.148734 0.180281 0.310143 0.083 Uiso 1 1 calc GR . . . .
H25C H 1.070946 0.347739 0.308663 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.2776(13) 0.5787(16) 0.4047(6) 0.068(3) Uani 1 1 d D U . . .
H8A H 0.194035 0.615276 0.377182 0.102 Uiso 1 1 calc GR . . . .
H8B H 0.253727 0.580055 0.449620 0.102 Uiso 1 1 calc GR . . . .
H8C H 0.302281 0.471733 0.392475 0.102 Uiso 1 1 calc GR . . . .
C16 C 0.3339(18) 0.930(2) 0.1850(7) 0.077(3) Uani 1 1 d . U . . .
H16A H 0.327828 1.031268 0.207823 0.092 Uiso 1 1 calc R . . . .
H16B H 0.233580 0.895563 0.172612 0.092 Uiso 1 1 calc R . . . .
C4 C 0.7665(13) 0.4641(16) 0.4346(5) 0.071(2) Uani 1 1 d D U . . .
H4 H 0.826288 0.392191 0.414120 0.086 Uiso 1 1 calc R . . . .
C22 C 0.9027(16) 0.6981(13) 0.0482(7) 0.083(3) Uani 1 1 d D U . . .
H22A H 0.957858 0.714236 0.009890 0.099 Uiso 1 1 calc R . . . .
H22B H 0.960270 0.743378 0.085602 0.099 Uiso 1 1 calc R . . . .
C19 C 0.6100(18) 1.036(2) 0.0524(7) 0.100(3) Uani 1 1 d D U . . .
H19A H 0.539399 0.985739 0.020709 0.120 Uiso 1 1 calc R . . . .
H19B H 0.622924 1.145828 0.039370 0.120 Uiso 1 1 calc R . . . .
C18 C 0.5542(17) 1.030(2) 0.1170(7) 0.098(3) Uani 1 1 d D U . . .
H18A H 0.626426 0.973381 0.145740 0.118 Uiso 1 1 calc R . . . .
H18B H 0.550124 1.138793 0.133078 0.118 Uiso 1 1 calc R . . . .
C21 C 0.7632(17) 0.7833(16) 0.0391(9) 0.099(3) Uani 1 1 d D U . . .
H21A H 0.727672 0.768990 -0.006459 0.119 Uiso 1 1 calc R . . . .
H21B H 0.693955 0.728006 0.065099 0.119 Uiso 1 1 calc R . . . .
C20 C 0.7502(18) 0.9521(17) 0.0534(10) 0.106(3) Uani 1 1 d D U . . .
H20A H 0.798738 0.968422 0.096741 0.127 Uiso 1 1 calc R . . . .
H20B H 0.809287 1.008075 0.023002 0.127 Uiso 1 1 calc R . . . .
C17 C 0.4112(16) 0.957(2) 0.1241(9) 0.093(3) Uani 1 1 d D U . . .
H17A H 0.416829 0.852597 0.104022 0.111 Uiso 1 1 calc R . . . .
H17B H 0.342111 1.018481 0.095646 0.111 Uiso 1 1 calc R . . . .


_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
Br2 C13 1.880(7) . ?
Br1 C10 1.860(7) . ?
O2 C24 1.333(10) . ?
O2 C26 1.463(10) . ?
O1 C24 1.202(10) . ?
O3 C9 1.356(11) . ?
O3 C7 1.446(10) . ?
O4 C9 1.208(11) . ?
N1 C24 1.379(11) . ?
N1 C12 1.398(9) . ?
N1 C23 1.467(11) . ?
N2 C15 1.434(10) . ?
N2 C9 1.360(11) . ?
N2 C16 1.454(13) . ?
C28 C27 1.400(3) . ?
C28 C26 1.453(3) . ?
C28 C29 1.401(3) . ?
C13 C12 1.398(3) . ?
C13 C14 1.399(3) . ?
C10 C11 1.398(3) . ?
C10 C15 1.399(3) . ?
C12 C11 1.398(3) . ?
C27 C32 1.400(3) . ?
C15 C14 1.345(12) . ?
C32 C31 1.400(3) . ?
C6 C7 1.452(3) . ?
C6 C1 1.399(3) . ?
C6 C5 1.399(3) . ?
C7 C8 1.452(3) . ?
C26 C25 1.453(3) . ?
C23 C22 1.450(3) . ?
C1 C2 1.399(3) . ?
C29 C30 1.375(14) . ?
C5 C4 1.399(3) . ?
C2 C3 1.399(3) . ?
C31 C30 1.399(3) . ?
C3 C4 1.399(3) . ?
C16 C17 1.49(2) . ?
C22 C21 1.452(3) . ?
C19 C18 1.451(3) . ?
C19 C20 1.449(3) . ?
C18 C17 1.449(2) . ?
C21 C20 1.449(3) . ?

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
C24 O2 C26 119.0(6) . . ?
C9 O3 C7 117.5(7) . . ?
C24 N1 C12 119.7(6) . . ?
C24 N1 C23 120.7(8) . . ?
C12 N1 C23 119.3(8) . . ?
C15 N2 C16 121.2(8) . . ?
C9 N2 C15 121.0(7) . . ?
C9 N2 C16 117.7(8) . . ?
O2 C24 N1 109.0(6) . . ?
O1 C24 O2 125.9(8) . . ?
O1 C24 N1 125.1(8) . . ?
C27 C28 C26 124.4(6) . . ?
C27 C28 C29 115.5(7) . . ?
C29 C28 C26 120.1(7) . . ?
C12 C13 Br2 119.8(4) . . ?
C12 C13 C14 120.5(7) . . ?
C14 C13 Br2 119.6(5) . . ?
C11 C10 Br1 118.0(4) . . ?
C11 C10 C15 119.1(7) . . ?
C15 C10 Br1 122.8(5) . . ?
N1 C12 C13 123.2(6) . . ?
N1 C12 C11 119.1(5) . . ?
C11 C12 C13 117.5(6) . . ?
C12 C11 C10 121.1(6) . . ?
C32 C27 C28 123.0(7) . . ?
C10 C15 N2 119.4(7) . . ?
C14 C15 N2 120.3(6) . . ?
C14 C15 C10 120.3(7) . . ?
C15 C14 C13 121.0(7) . . ?
C27 C32 C31 119.1(8) . . ?
C1 C6 C7 120.2(7) . . ?
C5 C6 C7 123.0(7) . . ?
C5 C6 C1 116.8(8) . . ?
O3 C9 N2 110.9(7) . . ?
O4 C9 O3 123.9(8) . . ?
O4 C9 N2 125.2(8) . . ?
O3 C7 C6 106.0(6) . . ?
O3 C7 C8 109.6(8) . . ?
C6 C7 C8 114.1(9) . . ?
C28 C26 O2 106.2(6) . . ?
C25 C26 O2 109.0(7) . . ?
C25 C26 C28 114.8(8) . . ?
C22 C23 N1 118.5(10) . . ?
C2 C1 C6 120.8(9) . . ?
C30 C29 C28 123.4(8) . . ?
C4 C5 C6 123.3(9) . . ?
C1 C2 C3 121.6(10) . . ?
C30 C31 C32 119.2(9) . . ?
C29 C30 C31 119.9(9) . . ?
C2 C3 C4 118.4(11) . . ?
N2 C16 C17 115.3(11) . . ?
C5 C4 C3 119.1(10) . . ?
C23 C22 C21 113.5(13) . . ?
C20 C19 C18 109.6(14) . . ?
C17 C18 C19 118.7(15) . . ?
C20 C21 C22 122.3(14) . . ?
C19 C20 C21 123.4(16) . . ?
C18 C17 C16 128.8(15) . . ?

_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 2.625
_oxdiff_exptl_absorpt_empirical_full_min 0.291
####################################################################### 
# 
# 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_220919c_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2354657'
loop_
_audit_author_name
_audit_author_address
'Ke Jin'
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-09-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N2 O2'
_chemical_formula_sum            'C28 H26 N2 O2'
_chemical_formula_weight         422.51
_chemical_absolute_configuration ad
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.6414(4)
_cell_length_b                   10.4890(5)
_cell_length_c                   11.9877(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.388(2)
_cell_angle_gamma                90
_cell_volume                     1081.76(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9564
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.71
_cell_measurement_theta_min      3.22
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43791
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.751
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                6108
_reflns_number_total             6459
_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       
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics    
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 2651 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(18)
_refine_ls_extinction_coef       0.075(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.051
_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)+(0.0977P)²+0.0311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C13(H13), C17(H17), C18(H18),
 C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.4853(2) 0.31114(18) 0.87916(14) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.5772(2) 0.22145(17) 0.81775(14) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.5360(2) 0.09189(19) 0.81544(15) 0.0182(4) Uani 1 1 d . . . . .
H3 H 0.453994 0.063142 0.856600 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6142(2) 0.00585(18) 0.75361(15) 0.0188(4) Uani 1 1 d . . . . .
H4 H 0.587281 -0.081974 0.753296 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7331(2) 0.04901(18) 0.69153(16) 0.0189(4) Uani 1 1 d . . . . .
H5 H 0.786782 -0.009835 0.648826 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7731(2) 0.17657(18) 0.69189(15) 0.0175(4) Uani 1 1 d . . . . .
H6 H 0.853418 0.204641 0.648823 0.021 Uiso 1 1 calc R U . . .
C7 C 0.6964(2) 0.26531(17) 0.75513(13) 0.0135(3) Uani 1 1 d . . . . .
C8 C 0.7374(2) 0.39951(16) 0.76035(14) 0.0128(3) Uani 1 1 d . . . . .
C9 C 0.6670(2) 0.47911(17) 0.83593(13) 0.0130(3) Uani 1 1 d . . . . .
C10 C 0.7311(2) 0.59884(17) 0.86215(13) 0.0134(3) Uani 1 1 d . . . . .
H10 H 0.698983 0.645140 0.924062 0.016 Uiso 1 1 calc R U . . .
C11 C 0.8423(2) 0.65102(17) 0.79791(13) 0.0126(3) Uani 1 1 d . . . . .
C12 C 0.8776(2) 0.58366(17) 0.70156(13) 0.0130(3) Uani 1 1 d . . . . .
C13 C 0.8399(2) 0.45534(17) 0.69121(14) 0.0142(3) Uani 1 1 d . . . . .
H13 H 0.884298 0.404943 0.636574 0.017 Uiso 1 1 calc R U . . .
C14 C 1.0224(2) 0.76170(18) 0.63267(14) 0.0149(3) Uani 1 1 d . . . . .
C15 C 1.0228(2) 0.81865(18) 0.74542(14) 0.0144(3) Uani 1 1 d . . . . .
C16 C 0.9240(2) 0.77090(17) 0.82312(14) 0.0141(3) Uani 1 1 d . . . . .
C17 C 0.9150(2) 0.8382(2) 0.92387(15) 0.0186(4) Uani 1 1 d . . . . .
H17 H 0.848494 0.808375 0.977038 0.022 Uiso 1 1 calc R U . . .
C18 C 1.0025(3) 0.9477(2) 0.94604(16) 0.0230(4) Uani 1 1 d . . . . .
H18 H 0.995206 0.992329 1.014321 0.028 Uiso 1 1 calc R U . . .
C19 C 1.1014(2) 0.9933(2) 0.86914(17) 0.0230(4) Uani 1 1 d . . . . .
H19 H 1.161305 1.068098 0.885273 0.028 Uiso 1 1 calc R U . . .
C20 C 1.1112(2) 0.92898(19) 0.76978(15) 0.0189(4) Uani 1 1 d . . . . .
H20 H 1.178414 0.959622 0.717433 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4096(2) 0.5318(2) 0.90104(15) 0.0180(4) Uani 1 1 d . . . . .
H21A H 0.457852 0.617042 0.912303 0.022 Uiso 1 1 calc R U . . .
H21B H 0.360579 0.509498 0.969826 0.022 Uiso 1 1 calc R U . . .
C22 C 0.2835(2) 0.5374(2) 0.80105(16) 0.0207(4) Uani 1 1 d . . . . .
H22A H 0.213544 0.463270 0.806100 0.025 Uiso 1 1 calc R U . . .
H22B H 0.220672 0.615272 0.808547 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3425(2) 0.5375(2) 0.68402(16) 0.0202(4) Uani 1 1 d . . . . .
H23A H 0.409823 0.461894 0.678186 0.024 Uiso 1 1 calc R U . . .
H23B H 0.251818 0.527248 0.627878 0.024 Uiso 1 1 calc R U . . .
C24 C 0.4337(2) 0.6557(2) 0.65218(15) 0.0195(4) Uani 1 1 d . . . . .
H24A H 0.359795 0.725768 0.631485 0.023 Uiso 1 1 calc R U . . .
H24B H 0.503052 0.683711 0.718008 0.023 Uiso 1 1 calc R U . . .
C25 C 0.5312(2) 0.6297(2) 0.55419(14) 0.0207(4) Uani 1 1 d . . . . .
H25A H 0.596683 0.553544 0.571909 0.025 Uiso 1 1 calc R U . . .
H25B H 0.460540 0.610034 0.486541 0.025 Uiso 1 1 calc R U . . .
C26 C 0.6361(2) 0.7412(2) 0.52808(15) 0.0209(4) Uani 1 1 d . . . . .
H26A H 0.686857 0.774420 0.599676 0.025 Uiso 1 1 calc R U . . .
H26B H 0.569820 0.810151 0.493297 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7633(2) 0.7105(2) 0.45028(15) 0.0208(4) Uani 1 1 d . . . . .
H27A H 0.712850 0.675189 0.379367 0.025 Uiso 1 1 calc R U . . .
H27B H 0.814736 0.791173 0.431993 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8886(2) 0.61635(19) 0.49778(13) 0.0181(4) Uani 1 1 d . . . . .
H28A H 0.844995 0.529001 0.494973 0.022 Uiso 1 1 calc R U . . .
H28B H 0.976680 0.618076 0.450640 0.022 Uiso 1 1 calc R U . . .
N1 N 0.53191(18) 0.43690(15) 0.88297(12) 0.0144(3) Uani 1 1 d . . . . .
N2 N 0.94613(18) 0.64774(14) 0.61519(12) 0.0143(3) Uani 1 1 d . . . . .
O1 O 0.36697(17) 0.27684(15) 0.92133(12) 0.0232(3) Uani 1 1 d . . . . .
O2 O 1.08076(18) 0.81577(13) 0.55503(11) 0.0204(3) 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
C1 C2 1.472(2) . ?
C1 N1 1.379(2) . ?
C1 O1 1.236(2) . ?
C2 C3 1.404(3) . ?
C2 C7 1.408(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(2) . ?
C7 C8 1.451(2) . ?
C8 C9 1.411(2) . ?
C8 C13 1.398(2) . ?
C9 C10 1.397(2) . ?
C9 N1 1.414(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(2) . ?
C11 C12 1.412(2) . ?
C11 C16 1.460(2) . ?
C12 C13 1.388(2) . ?
C12 N2 1.411(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.477(2) . ?
C14 N2 1.371(2) . ?
C14 O2 1.237(2) . ?
C15 C16 1.413(2) . ?
C15 C20 1.402(3) . ?
C16 C17 1.407(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.543(3) . ?
C21 N1 1.483(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.537(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.535(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.533(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.530(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.541(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.535(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 N2 1.485(2) . ?

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
N1 C1 C2 117.28(15) . . ?
O1 C1 C2 121.62(17) . . ?
O1 C1 N1 121.03(16) . . ?
C3 C2 C1 118.74(16) . . ?
C3 C2 C7 120.15(16) . . ?
C7 C2 C1 120.93(16) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.43(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.59(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.48(17) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.86(16) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C8 118.79(15) . . ?
C6 C7 C2 118.48(16) . . ?
C6 C7 C8 122.71(15) . . ?
C9 C8 C7 118.90(15) . . ?
C13 C8 C7 123.12(15) . . ?
C13 C8 C9 117.94(16) . . ?
C8 C9 N1 119.51(16) . . ?
C10 C9 C8 119.37(15) . . ?
C10 C9 N1 121.12(15) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.46(15) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 117.86(16) . . ?
C10 C11 C16 124.56(15) . . ?
C12 C11 C16 117.58(15) . . ?
C13 C12 C11 119.46(15) . . ?
C13 C12 N2 120.51(14) . . ?
N2 C12 C11 120.00(16) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.66(15) . . ?
C12 C13 H13 119.7 . . ?
N2 C14 C15 116.88(15) . . ?
O2 C14 C15 122.46(17) . . ?
O2 C14 N2 120.57(15) . . ?
C16 C15 C14 120.66(16) . . ?
C20 C15 C14 118.60(15) . . ?
C20 C15 C16 120.42(16) . . ?
C15 C16 C11 118.64(15) . . ?
C17 C16 C11 123.00(15) . . ?
C17 C16 C15 118.28(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.42(17) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.83(17) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.57(19) . . ?
C20 C19 H19 120.2 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.47(17) . . ?
C19 C20 H20 119.8 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
N1 C21 H21A 109.2 . . ?
N1 C21 H21B 109.2 . . ?
N1 C21 C22 111.88(15) . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 C21 115.99(15) . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C22 C23 H23A 108.1 . . ?
C22 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 C22 116.73(17) . . ?
C24 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 112.26(16) . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.56(17) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
C25 C26 C27 115.72(17) . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 C26 115.36(14) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
N2 C28 C27 111.77(15) . . ?
N2 C28 H28A 109.3 . . ?
N2 C28 H28B 109.3 . . ?
C1 N1 C9 122.41(14) . . ?
C1 N1 C21 115.93(15) . . ?
C9 N1 C21 118.31(15) . . ?
C12 N2 C28 117.63(14) . . ?
C14 N2 C12 122.14(14) . . ?
C14 N2 C28 116.83(14) . . ?

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
C1 C2 C3 C4 176.48(17) . . . . ?
C1 C2 C7 C6 -175.62(16) . . . . ?
C1 C2 C7 C8 5.7(2) . . . . ?
C2 C1 N1 C9 -3.5(2) . . . . ?
C2 C1 N1 C21 155.46(16) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C2 C7 C8 C9 6.0(2) . . . . ?
C2 C7 C8 C13 -171.83(17) . . . . ?
C3 C2 C7 C6 -0.6(3) . . . . ?
C3 C2 C7 C8 -179.29(16) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C5 C6 C7 C8 178.30(18) . . . . ?
C6 C7 C8 C9 -172.71(17) . . . . ?
C6 C7 C8 C13 9.5(3) . . . . ?
C7 C2 C3 C4 1.3(3) . . . . ?
C7 C8 C9 C10 164.39(15) . . . . ?
C7 C8 C9 N1 -16.2(2) . . . . ?
C7 C8 C13 C12 -178.55(17) . . . . ?
C8 C9 C10 C11 13.5(2) . . . . ?
C8 C9 N1 C1 15.2(3) . . . . ?
C8 C9 N1 C21 -143.23(17) . . . . ?
C9 C8 C13 C12 3.6(3) . . . . ?
C9 C10 C11 C12 4.9(2) . . . . ?
C9 C10 C11 C16 -175.46(16) . . . . ?
C10 C9 N1 C1 -165.37(16) . . . . ?
C10 C9 N1 C21 36.2(2) . . . . ?
C10 C11 C12 C13 -19.0(3) . . . . ?
C10 C11 C12 N2 159.00(16) . . . . ?
C10 C11 C16 C15 -174.11(16) . . . . ?
C10 C11 C16 C17 9.1(3) . . . . ?
C11 C12 C13 C8 14.8(3) . . . . ?
C11 C12 N2 C14 19.9(3) . . . . ?
C11 C12 N2 C28 -138.62(18) . . . . ?
C11 C16 C17 C18 176.15(18) . . . . ?
C12 C11 C16 C15 5.5(2) . . . . ?
C12 C11 C16 C17 -171.26(18) . . . . ?
C13 C8 C9 C10 -17.7(2) . . . . ?
C13 C8 C9 N1 161.69(16) . . . . ?
C13 C12 N2 C14 -162.13(17) . . . . ?
C13 C12 N2 C28 39.4(2) . . . . ?
C14 C15 C16 C11 10.8(2) . . . . ?
C14 C15 C16 C17 -172.30(17) . . . . ?
C14 C15 C20 C19 172.69(19) . . . . ?
C15 C14 N2 C12 -3.1(2) . . . . ?
C15 C14 N2 C28 155.55(16) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C11 C12 C13 161.34(16) . . . . ?
C16 C11 C12 N2 -20.7(2) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C20 C15 C16 C11 -175.80(17) . . . . ?
C20 C15 C16 C17 1.1(3) . . . . ?
C21 C22 C23 C24 -66.9(2) . . . . ?
C22 C21 N1 C1 -66.3(2) . . . . ?
C22 C21 N1 C9 93.56(19) . . . . ?
C22 C23 C24 C25 161.12(16) . . . . ?
C23 C24 C25 C26 -174.14(16) . . . . ?
C24 C25 C26 C27 166.27(15) . . . . ?
C25 C26 C27 C28 -65.1(2) . . . . ?
C26 C27 C28 N2 -45.9(2) . . . . ?
C27 C28 N2 C12 95.36(18) . . . . ?
C27 C28 N2 C14 -64.3(2) . . . . ?
N1 C1 C2 C3 177.87(16) . . . . ?
N1 C1 C2 C7 -7.0(2) . . . . ?
N1 C9 C10 C11 -165.93(16) . . . . ?
N1 C21 C22 C23 -44.2(2) . . . . ?
N2 C12 C13 C8 -163.18(17) . . . . ?
N2 C14 C15 C16 -12.2(2) . . . . ?
N2 C14 C15 C20 174.28(16) . . . . ?
O1 C1 C2 C3 -5.4(3) . . . . ?
O1 C1 C2 C7 169.74(17) . . . . ?
O1 C1 N1 C9 179.75(16) . . . . ?
O1 C1 N1 C21 -21.3(2) . . . . ?
O2 C14 C15 C16 164.37(18) . . . . ?
O2 C14 C15 C20 -9.2(3) . . . . ?
O2 C14 N2 C12 -179.73(17) . . . . ?
O2 C14 N2 C28 -21.1(2) . . . . ?

_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_220919a_0m
_database_code_depnum_ccdc_archive 'CCDC 2354656'
loop_
_audit_author_name
_audit_author_address
'Ke Jin'
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_220919a_0m          
;
PROBLEM: Short Inter HL..A Contact  Br1      ..O2       .       3.01 Ang.
RESPONSE: Short contact is indicative of halogen bond between Br and O. Please refer to the reference "https://doi.org/10.1039/C7CE01923H"
;
# Added during the CSD deposition process: Saturday 11 May 2024 06:47 AM
# end Validation Reply Form

_audit_creation_date             2022-09-19
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Br2 N2 O4'
_chemical_formula_sum            'C32 H36 Br2 N2 O4'
_chemical_formula_weight         672.45
_chemical_absolute_configuration ad
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6760(5)
_cell_length_b                   9.3251(4)
_cell_length_c                   13.9069(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.0360(10)
_cell_angle_gamma                90
_cell_volume                     1512.06(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.25
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37233
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.518
_diffrn_reflns_theta_min         2.768
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.58
_diffrn_source_power             0.250421
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                8665
_reflns_number_total             8909
_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       
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics    
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3855 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.053(8)
_refine_ls_extinction_coef       0.0185(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.049
_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)+(0.0300P)²+0.5545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0693
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C4-C5 \\sim C4-C5A 
 with sigma of 0.02 
 C5-C6 \\sim C5A-C6A 
 with sigma of 0.02 
 C7-N2 \\sim C7A-N2 
 with sigma of 0.04 
 C6-C7 \\sim C6A-C7A 
 with sigma of 0.02 
 C7-C8 \\sim C7A-C8A 
 with sigma of 0.02 
 C6-C8 \\sim C6A-C8A 
 with sigma of 0.04 
 C8-N2 \\sim C8A-N2 
 with sigma of 0.02 
 C4-C6 \\sim C4-C6A 
 with sigma of 0.04 
 C5-C7 \\sim C5A-C7A 
 with sigma of 0.04 
3. Others 
 Sof(H4BC)=Sof(H4BD)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)= 
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=1-FVAR(1) 
 Sof(H4AA)=Sof(H4AB)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)= 
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=FVAR(1) 
4.a Ternary CH refined with riding coordinates: 
 C15(H15), C24(H24) 
4.b Secondary CH2 refined with riding coordinates: 
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4AA,H4AB), C4(H4BC,H4BD), C5(H5A, 
 H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C5A(H5AA,H5AB), C6A(H6AA,H6AB), 
 C7A(H7AA,H7AB), C8A(H8AA,H8AB) 
4.c Aromatic/amide H refined with riding coordinates: 
 C10(H10), C13(H13), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), 
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31) 
4.d Idealised Me refined as rotating group: 
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C) 
;
_atom_sites_solution_hydrogens   geom
_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
Br1 Br 0.37883(2) 0.74134(3) 0.37095(2) 0.02077(8) Uani 1 1 d . . . . .
Br2 Br 0.25197(2) 0.13817(3) 0.15058(2) 0.02084(8) Uani 1 1 d . . . . .
C1 C 0.4977(2) 0.1104(3) 0.28816(19) 0.0178(5) Uani 1 1 d . . . . .
H1A H 0.480091 0.123705 0.218322 0.021 Uiso 1 1 calc R U . . .
H1B H 0.496169 0.006097 0.301391 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6191(2) 0.1658(3) 0.3125(2) 0.0202(5) Uani 1 1 d . . . . .
H2A H 0.673252 0.108827 0.275524 0.024 Uiso 1 1 calc R U . . .
H2B H 0.637973 0.147800 0.381682 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6399(2) 0.3252(3) 0.2923(2) 0.0209(5) Uani 1 1 d . . . . .
H3A H 0.594526 0.382328 0.336642 0.025 Uiso 1 1 calc R U . . .
H3B H 0.721852 0.346280 0.307996 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6105(3) 0.3762(4) 0.1902(2) 0.0263(6) Uani 1 1 d D . . . .
H4AA H 0.528823 0.356994 0.171986 0.032 Uiso 0.652(9) 1 calc R U P A 1
H4AB H 0.658461 0.326070 0.144135 0.032 Uiso 0.652(9) 1 calc R U P A 1
H4BC H 0.667088 0.331451 0.148916 0.032 Uiso 0.348(9) 1 calc R U P A 2
H4BD H 0.535052 0.333891 0.170668 0.032 Uiso 0.348(9) 1 calc R U P A 2
C9 C 0.3083(2) 0.5695(3) 0.20725(19) 0.0191(5) Uani 1 1 d . . . . .
C10 C 0.2773(2) 0.4384(3) 0.16483(19) 0.0195(5) Uani 1 1 d . . . . .
H10 H 0.241314 0.437215 0.101952 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2981(2) 0.3104(3) 0.21275(18) 0.0174(5) Uani 1 1 d . . . . .
C12 C 0.3575(2) 0.3087(3) 0.30310(17) 0.0150(5) Uani 1 1 d . . . . .
C13 C 0.3774(2) 0.4396(3) 0.34986(19) 0.0161(5) Uani 1 1 d . . . . .
H13 H 0.409729 0.440979 0.413995 0.019 Uiso 1 1 calc R U . . .
C14 C 0.3503(2) 0.5675(3) 0.30323(19) 0.0167(5) Uani 1 1 d . . . . .
C15 C 0.2752(2) 0.1691(3) 0.56839(17) 0.0183(5) Uani 1 1 d . . . . .
H15 H 0.341379 0.113082 0.597419 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2729(3) 0.3147(4) 0.6174(2) 0.0262(6) Uani 1 1 d . . . . .
H16A H 0.207139 0.369980 0.590852 0.039 Uiso 1 1 calc R U . . .
H16B H 0.343929 0.366556 0.606111 0.039 Uiso 1 1 calc R U . . .
H16C H 0.266001 0.301524 0.686741 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1679(2) 0.0790(3) 0.57256(18) 0.0185(5) Uani 1 1 d . . . . .
C18 C 0.0792(3) 0.1153(3) 0.6315(2) 0.0253(6) Uani 1 1 d . . . . .
H18 H 0.084134 0.201311 0.668023 0.030 Uiso 1 1 calc R U . . .
C19 C -0.0162(3) 0.0275(4) 0.6374(2) 0.0335(7) Uani 1 1 d . . . . .
H19 H -0.075770 0.054038 0.677855 0.040 Uiso 1 1 calc R U . . .
C20 C -0.0253(3) -0.0986(4) 0.5848(3) 0.0342(8) Uani 1 1 d . . . . .
H20 H -0.090769 -0.158355 0.588569 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0629(3) -0.1362(4) 0.5265(2) 0.0357(8) Uani 1 1 d . . . . .
H21 H 0.057749 -0.222490 0.490173 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1581(3) -0.0490(4) 0.5210(2) 0.0288(6) Uani 1 1 d . . . . .
H22 H 0.218053 -0.076901 0.481284 0.035 Uiso 1 1 calc R U . . .
C23 C 0.2149(2) 0.7515(3) 0.10288(17) 0.0177(5) Uani 1 1 d . . . . .
C24 C 0.0116(2) 0.7449(4) 0.08932(19) 0.0246(5) Uani 1 1 d . . . . .
H24 H 0.019475 0.767823 0.019731 0.030 Uiso 1 1 calc R U . . .
C25 C -0.0772(3) 0.6272(5) 0.0975(2) 0.0385(8) Uani 1 1 d . . . . .
H25A H -0.078077 0.595157 0.164616 0.058 Uiso 1 1 calc R U . . .
H25B H -0.057823 0.546200 0.056539 0.058 Uiso 1 1 calc R U . . .
H25C H -0.153100 0.664218 0.076773 0.058 Uiso 1 1 calc R U . . .
C26 C -0.0170(2) 0.8812(4) 0.1423(2) 0.0252(6) Uani 1 1 d . . . . .
C27 C 0.0274(3) 0.9111(4) 0.2350(2) 0.0256(6) Uani 1 1 d . . . . .
H27 H 0.078932 0.845508 0.266747 0.031 Uiso 1 1 calc R U . . .
C28 C -0.0036(3) 1.0376(4) 0.2818(2) 0.0315(6) Uani 1 1 d . . . . .
H28 H 0.026114 1.056234 0.345451 0.038 Uiso 1 1 calc R U . . .
C29 C -0.0765(3) 1.1349(5) 0.2363(3) 0.0410(8) Uani 1 1 d . . . . .
H29 H -0.096990 1.220509 0.268162 0.049 Uiso 1 1 calc R U . . .
C30 C -0.1194(4) 1.1069(6) 0.1442(3) 0.0521(13) Uani 1 1 d . . . . .
H30 H -0.169294 1.173981 0.112100 0.063 Uiso 1 1 calc R U . . .
C31 C -0.0904(3) 0.9817(6) 0.0979(3) 0.0450(11) Uani 1 1 d . . . . .
H31 H -0.121293 0.963984 0.034405 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3836(2) 0.1265(3) 0.42950(17) 0.0155(4) Uani 1 1 d . . . . .
N1 N 0.40654(19) 0.1798(2) 0.34123(15) 0.0157(4) Uani 1 1 d . . . . .
N2 N 0.3101(2) 0.6962(3) 0.15045(17) 0.0201(4) Uani 1 1 d D . . . .
O1 O 0.29648(16) 0.1985(2) 0.46760(13) 0.0179(4) Uani 1 1 d . . . . .
O2 O 0.43352(17) 0.0242(2) 0.46712(14) 0.0193(4) Uani 1 1 d . . . . .
O3 O 0.11890(17) 0.6841(2) 0.12864(13) 0.0209(4) Uani 1 1 d . . . . .
O4 O 0.21630(17) 0.8502(2) 0.04570(14) 0.0209(4) Uani 1 1 d . . . . .
C5 C 0.6351(6) 0.5425(7) 0.1892(5) 0.0199(12) Uani 0.652(9) 1 d D . P A 1
H5A H 0.587614 0.589847 0.236815 0.024 Uiso 0.652(9) 1 calc R U P A 1
H5B H 0.716607 0.559085 0.209396 0.024 Uiso 0.652(9) 1 calc R U P A 1
C6 C 0.6097(3) 0.6128(5) 0.0893(3) 0.0217(11) Uani 0.652(9) 1 d D . P A 1
H6A H 0.645082 0.709313 0.089665 0.026 Uiso 0.652(9) 1 calc R U P A 1
H6B H 0.646769 0.554879 0.040009 0.026 Uiso 0.652(9) 1 calc R U P A 1
C7 C 0.4815(4) 0.6276(7) 0.0599(3) 0.0216(11) Uani 0.652(9) 1 d D . P A 1
H7A H 0.472926 0.655518 -0.008830 0.026 Uiso 0.652(9) 1 calc R U P A 1
H7B H 0.443588 0.533570 0.067037 0.026 Uiso 0.652(9) 1 calc R U P A 1
C8 C 0.4224(7) 0.7385(10) 0.1202(7) 0.0214(16) Uani 0.652(9) 1 d D . P A 1
H8A H 0.472381 0.759270 0.178316 0.026 Uiso 0.652(9) 1 calc R U P A 1
H8B H 0.414207 0.828423 0.082648 0.026 Uiso 0.652(9) 1 calc R U P A 1
C5A C 0.6045(11) 0.5267(14) 0.1636(9) 0.023(3) Uani 0.348(9) 1 d D . P A 2
H5AA H 0.683685 0.563134 0.159521 0.028 Uiso 0.348(9) 1 calc R U P A 2
H5AB H 0.569009 0.579858 0.216032 0.028 Uiso 0.348(9) 1 calc R U P A 2
C6A C 0.5373(8) 0.5614(9) 0.0685(5) 0.020(2) Uani 0.348(9) 1 d D . P A 2
H6AA H 0.586178 0.539329 0.014414 0.024 Uiso 0.348(9) 1 calc R U P A 2
H6AB H 0.469069 0.498364 0.062290 0.024 Uiso 0.348(9) 1 calc R U P A 2
C7A C 0.4979(8) 0.7181(11) 0.0601(6) 0.023(2) Uani 0.348(9) 1 d D . P A 2
H7AA H 0.566900 0.779350 0.057158 0.028 Uiso 0.348(9) 1 calc R U P A 2
H7AB H 0.452840 0.729481 -0.001703 0.028 Uiso 0.348(9) 1 calc R U P A 2
C8A C 0.4259(12) 0.7744(18) 0.1408(13) 0.019(3) Uani 0.348(9) 1 d D . P A 2
H8AA H 0.410442 0.877563 0.129322 0.022 Uiso 0.348(9) 1 calc R U P A 2
H8AB H 0.471490 0.766026 0.202602 0.022 Uiso 0.348(9) 1 calc R U P A 2


_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 C14 1.896(3) . ?
Br2 C11 1.889(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.530(4) . ?
C1 N1 1.477(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.534(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(4) . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C5 1.577(8) . ?
C4 C5A 1.452(12) . ?
C9 C10 1.396(4) . ?
C9 C14 1.398(4) . ?
C9 N2 1.422(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 C12 1.403(4) . ?
C12 C13 1.397(4) . ?
C12 N1 1.422(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.520(4) . ?
C15 C17 1.513(4) . ?
C15 O1 1.462(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.396(4) . ?
C17 C22 1.395(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C23 N2 1.365(3) . ?
C23 O3 1.350(3) . ?
C23 O4 1.217(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.519(5) . ?
C24 C26 1.516(5) . ?
C24 O3 1.455(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.391(4) . ?
C26 C31 1.393(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.405(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(7) . ?
C31 H31 0.9500 . ?
C32 N1 1.364(3) . ?
C32 O1 1.350(3) . ?
C32 O2 1.221(3) . ?
N2 C8 1.453(8) . ?
N2 C8A 1.549(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.550(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.537(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.536(14) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.534(12) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.530(14) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?

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
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
N1 C1 C2 115.2(2) . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C1 C2 C3 116.1(2) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 C2 116.4(3) . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C3 C4 H4AA 110.4 . . ?
C3 C4 H4AB 110.4 . . ?
C3 C4 H4BC 106.6 . . ?
C3 C4 H4BD 106.6 . . ?
C3 C4 C5 106.5(3) . . ?
H4AA C4 H4AB 108.6 . . ?
H4BC C4 H4BD 106.5 . . ?
C5 C4 H4AA 110.4 . . ?
C5 C4 H4AB 110.4 . . ?
C5A C4 C3 123.1(6) . . ?
C5A C4 H4BC 106.6 . . ?
C5A C4 H4BD 106.6 . . ?
C10 C9 C14 117.5(2) . . ?
C10 C9 N2 120.2(2) . . ?
C14 C9 N2 121.8(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 Br2 118.4(2) . . ?
C10 C11 C12 120.5(3) . . ?
C12 C11 Br2 121.0(2) . . ?
C11 C12 N1 120.9(2) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 N1 120.7(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 Br1 120.4(2) . . ?
C13 C14 Br1 118.3(2) . . ?
C13 C14 C9 121.2(2) . . ?
C16 C15 H15 108.5 . . ?
C17 C15 H15 108.5 . . ?
C17 C15 C16 116.4(2) . . ?
O1 C15 H15 108.5 . . ?
O1 C15 C16 105.7(2) . . ?
O1 C15 C17 108.9(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 122.0(3) . . ?
C22 C17 C15 120.1(2) . . ?
C22 C17 C18 117.8(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
O3 C23 N2 111.2(2) . . ?
O4 C23 N2 124.3(3) . . ?
O4 C23 O3 124.5(2) . . ?
C25 C24 H24 109.0 . . ?
C26 C24 H24 109.0 . . ?
C26 C24 C25 113.6(3) . . ?
O3 C24 H24 109.0 . . ?
O3 C24 C25 105.5(3) . . ?
O3 C24 C26 110.6(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C24 122.5(3) . . ?
C27 C26 C31 117.8(3) . . ?
C31 C26 C24 119.6(3) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(4) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(4) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.4(4) . . ?
C30 C31 H31 119.3 . . ?
O1 C32 N1 111.1(2) . . ?
O2 C32 N1 123.9(2) . . ?
O2 C32 O1 124.9(2) . . ?
C12 N1 C1 118.1(2) . . ?
C32 N1 C1 118.1(2) . . ?
C32 N1 C12 123.3(2) . . ?
C9 N2 C8 115.2(5) . . ?
C9 N2 C8A 118.6(8) . . ?
C23 N2 C9 123.2(2) . . ?
C23 N2 C8 118.8(5) . . ?
C23 N2 C8A 118.2(8) . . ?
C32 O1 C15 116.9(2) . . ?
C23 O3 C24 115.4(2) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.4(5) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.5(4) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C6 112.2(5) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
N2 C8 C7 114.7(6) . . ?
N2 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C4 C5A H5AA 108.3 . . ?
C4 C5A H5AB 108.3 . . ?
C4 C5A C6A 116.0(10) . . ?
H5AA C5A H5AB 107.4 . . ?
C6A C5A H5AA 108.3 . . ?
C6A C5A H5AB 108.3 . . ?
C5A C6A H6AA 108.8 . . ?
C5A C6A H6AB 108.8 . . ?
H6AA C6A H6AB 107.7 . . ?
C7A C6A C5A 113.8(8) . . ?
C7A C6A H6AA 108.8 . . ?
C7A C6A H6AB 108.8 . . ?
C6A C7A H7AA 108.2 . . ?
C6A C7A H7AB 108.2 . . ?
H7AA C7A H7AB 107.3 . . ?
C8A C7A C6A 116.4(10) . . ?
C8A C7A H7AA 108.2 . . ?
C8A C7A H7AB 108.2 . . ?
N2 C8A H8AA 108.6 . . ?
N2 C8A H8AB 108.6 . . ?
C7A C8A N2 114.7(10) . . ?
C7A C8A H8AA 108.6 . . ?
C7A C8A H8AB 108.6 . . ?
H8AA C8A H8AB 107.6 . . ?

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
Br2 C11 C12 C13 -172.82(19) . . . . ?
Br2 C11 C12 N1 13.8(3) . . . . ?
C1 C2 C3 C4 -55.3(3) . . . . ?
C2 C1 N1 C12 86.2(3) . . . . ?
C2 C1 N1 C32 -86.3(3) . . . . ?
C2 C3 C4 C5 178.1(3) . . . . ?
C2 C3 C4 C5A 168.0(7) . . . . ?
C3 C4 C5 C6 179.9(4) . . . . ?
C3 C4 C5A C6A -160.8(6) . . . . ?
C4 C5 C6 C7 72.7(6) . . . . ?
C4 C5A C6A C7A 160.1(8) . . . . ?
C9 C10 C11 Br2 179.4(2) . . . . ?
C9 C10 C11 C12 -4.0(4) . . . . ?
C9 N2 C8 C7 59.6(8) . . . . ?
C9 N2 C8A C7A 86.2(14) . . . . ?
C10 C9 C14 Br1 -173.1(2) . . . . ?
C10 C9 C14 C13 10.0(4) . . . . ?
C10 C9 N2 C23 62.3(4) . . . . ?
C10 C9 N2 C8 -98.7(5) . . . . ?
C10 C9 N2 C8A -116.8(6) . . . . ?
C10 C11 C12 C13 10.7(4) . . . . ?
C10 C11 C12 N1 -162.7(2) . . . . ?
C11 C12 C13 C14 -7.0(4) . . . . ?
C11 C12 N1 C1 62.5(3) . . . . ?
C11 C12 N1 C32 -125.5(3) . . . . ?
C12 C13 C14 Br1 179.7(2) . . . . ?
C12 C13 C14 C9 -3.4(4) . . . . ?
C13 C12 N1 C1 -110.7(3) . . . . ?
C13 C12 N1 C32 61.3(3) . . . . ?
C14 C9 C10 C11 -6.3(4) . . . . ?
C14 C9 N2 C23 -125.7(3) . . . . ?
C14 C9 N2 C8 73.2(5) . . . . ?
C14 C9 N2 C8A 55.1(7) . . . . ?
C15 C17 C18 C19 -177.1(3) . . . . ?
C15 C17 C22 C21 177.4(3) . . . . ?
C16 C15 C17 C18 -10.6(4) . . . . ?
C16 C15 C17 C22 173.2(3) . . . . ?
C16 C15 O1 C32 128.1(2) . . . . ?
C17 C15 O1 C32 -106.2(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C17 C22 C21 1.1(5) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C17 -0.7(6) . . . . ?
C22 C17 C18 C19 -0.8(4) . . . . ?
C23 N2 C8 C7 -102.3(7) . . . . ?
C23 N2 C8A C7A -93.0(12) . . . . ?
C24 C26 C27 C28 -178.7(3) . . . . ?
C24 C26 C31 C30 179.4(4) . . . . ?
C25 C24 C26 C27 96.1(3) . . . . ?
C25 C24 C26 C31 -83.8(4) . . . . ?
C25 C24 O3 C23 160.8(3) . . . . ?
C26 C24 O3 C23 -76.0(3) . . . . ?
C26 C27 C28 C29 -1.1(5) . . . . ?
C27 C26 C31 C30 -0.5(6) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C29 C30 C31 C26 -0.4(7) . . . . ?
C31 C26 C27 C28 1.2(5) . . . . ?
N1 C1 C2 C3 -60.9(3) . . . . ?
N1 C12 C13 C14 166.4(2) . . . . ?
N1 C32 O1 C15 -170.0(2) . . . . ?
N2 C9 C10 C11 166.0(3) . . . . ?
N2 C9 C14 Br1 14.7(4) . . . . ?
N2 C9 C14 C13 -162.2(2) . . . . ?
N2 C23 O3 C24 174.0(2) . . . . ?
O1 C15 C17 C18 -129.9(3) . . . . ?
O1 C15 C17 C22 53.9(3) . . . . ?
O1 C32 N1 C1 -178.4(2) . . . . ?
O1 C32 N1 C12 9.6(3) . . . . ?
O2 C32 N1 C1 -0.4(4) . . . . ?
O2 C32 N1 C12 -172.4(3) . . . . ?
O2 C32 O1 C15 12.0(4) . . . . ?
O3 C23 N2 C9 9.4(4) . . . . ?
O3 C23 N2 C8 169.7(4) . . . . ?
O3 C23 N2 C8A -171.5(6) . . . . ?
O3 C24 C26 C27 -22.4(4) . . . . ?
O3 C24 C26 C31 157.7(3) . . . . ?
O4 C23 N2 C9 -171.6(3) . . . . ?
O4 C23 N2 C8 -11.2(6) . . . . ?
O4 C23 N2 C8A 7.5(7) . . . . ?
O4 C23 O3 C24 -5.1(4) . . . . ?
C5 C6 C7 C8 69.7(7) . . . . ?
C6 C7 C8 N2 -137.7(6) . . . . ?
C5A C6A C7A C8A -55.6(12) . . . . ?
C6A C7A C8A N2 -62.0(16) . . . . ?

_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_mo_220824_c8f_0m
_database_code_depnum_ccdc_archive 'CCDC 2354660'
loop_
_audit_author_name
_audit_author_address
'Ke Jin'
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-08-25
_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         '3(C0.5 H Cl), C46 H44 F2 N4, 0.5(C1 H2 Cl1)'
_chemical_formula_sum            'C48 H48 Cl3.50 F2 N4'
_chemical_formula_weight         842.98
_chemical_absolute_configuration ad
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   15.9463(3)
_cell_length_b                   15.9463(3)
_cell_length_c                   35.1878(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8947.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.9478.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3532
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            123102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.125
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8353
_reflns_number_total             9906
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 3171 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9906
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1650P)²+3.1716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H41A-H50D
 2 with sigma of 0.001
 Cl2-C47 \\sim Cl2A-C47A
 with sigma of 0.02
 Cl1-C47 \\sim Cl1A-C47A
 with sigma of 0.02
 Cl2-Cl1 \\sim Cl2A-Cl1A
 with sigma of 0.04
 Cl5-C50 \\sim Cl5A-C50A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C47 \\sim Cl1A \\sim Cl2A \\sim C47A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04
Cl5 \\sim C50 \\sim Cl5A \\sim C50A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C47) = Uanis(C47A)
Uanis(C50) = Uanis(C50A)
4. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C47A)=Sof(H47C)=Sof(H47D)=0.5*(1-FVAR(2))
 Sof(Cl1)=Sof(Cl2)=Sof(C47)=Sof(H47A)=Sof(H47B)=0.5*FVAR(2)
 Sof(Cl5A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=0.5*(1-FVAR(3))
 Sof(Cl5)=Sof(C50)=Sof(H50A)=Sof(H50B)=0.5*FVAR(3)
 Fixed Sof: H48A(0.5) H48B(0.5) H49B(0.5) H49A(0.5)
 Fixed X: C50A(0.55148)
 Fixed Y: C50A(0.56099)
 Fixed Z: C50A(0.5298)
5.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49B,H49A), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
  C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C50(H50A,H50B), C47A(H47C,H47D), C50A(H50C,H50D)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C9(H9), C12(H12), C15(H15), C18(H18), C21(H21),
 C24(H24), C27(H27), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_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
Cl3 Cl 1.0227(2) 0.0518(2) 0.54022(12) 0.1316(11) Uani 1 1 d . . . . .
C48 C 0.9933(8) -0.0067(8) 0.500000 0.211(14) Uani 1 2 d S T P . .
H48A H 0.932940 0.002115 0.494845 0.253 Uiso 0.5 1 calc R . . . .
H48B H 1.002116 -0.067060 0.505155 0.253 Uiso 0.5 1 calc R . . . .
Cl4 Cl 0.43053(12) 0.31030(15) 0.51391(7) 0.0914(7) Uani 1 1 d . . . . .
C49 C 0.3279(4) 0.3279(4) 0.500000 0.076(3) Uani 1 2 d S T P . .
H49B H 0.314071 0.289986 0.478616 0.091 Uiso 0.5 1 calc R . . . .
H49A H 0.289985 0.314070 0.521384 0.091 Uiso 0.5 1 calc R . . . .
F1 F 0.6646(3) 0.0780(4) 0.25154(9) 0.0946(15) Uani 1 1 d . . . . .
F2 F 0.7789(2) 0.4792(2) 0.80154(8) 0.0550(8) Uani 1 1 d . . . . .
N1 N 0.5164(3) 0.1828(3) 0.38277(12) 0.0472(10) Uani 1 1 d . . . . .
N2 N 0.7951(2) 0.1513(3) 0.47134(10) 0.0382(8) Uani 1 1 d . . . . .
N3 N 0.6413(2) 0.2537(2) 0.60488(10) 0.0348(8) Uani 1 1 d . . . . .
N4 N 0.9293(2) 0.3692(2) 0.67095(9) 0.0336(7) Uani 1 1 d . . . . .
C1 C 0.6684(5) 0.0964(4) 0.31766(14) 0.0617(16) Uani 1 1 d . . . . .
H1 H 0.720849 0.068392 0.319359 0.074 Uiso 1 1 calc R . . . .
C2 C 0.6274(5) 0.1088(5) 0.28294(15) 0.070(2) Uani 1 1 d . . . . .
C3 C 0.5519(5) 0.1515(5) 0.27952(16) 0.0687(19) Uani 1 1 d . . . . .
H3 H 0.528437 0.160939 0.255069 0.082 Uiso 1 1 calc R . . . .
C4 C 0.5113(4) 0.1797(4) 0.31101(15) 0.0580(15) Uani 1 1 d . . . . .
H4 H 0.459155 0.208243 0.308938 0.070 Uiso 1 1 calc R . . . .
C5 C 0.5484(3) 0.1657(4) 0.34677(13) 0.0496(13) Uani 1 1 d . . . . .
C6 C 0.6270(4) 0.1281(4) 0.34984(13) 0.0507(13) Uani 1 1 d . . . . .
C7 C 0.6492(3) 0.1288(3) 0.38954(12) 0.0430(10) Uani 1 1 d . . . . .
C8 C 0.5772(3) 0.1596(3) 0.40909(13) 0.0415(10) Uani 1 1 d . . . . .
C9 C 0.5745(3) 0.1670(3) 0.44835(13) 0.0418(10) Uani 1 1 d . . . . .
H9 H 0.523594 0.177990 0.461464 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6497(3) 0.1575(3) 0.46739(12) 0.0373(9) Uani 1 1 d . . . . .
C11 C 0.7251(3) 0.1391(3) 0.44732(12) 0.0388(9) Uani 1 1 d . . . . .
C12 C 0.7247(3) 0.1185(3) 0.40906(13) 0.0443(10) Uani 1 1 d . . . . .
H12 H 0.773578 0.098149 0.396689 0.053 Uiso 1 1 calc R . . . .
C13 C 0.7631(3) 0.1751(3) 0.50700(11) 0.0347(9) Uani 1 1 d . . . . .
C14 C 0.6740(3) 0.1776(3) 0.50606(11) 0.0345(8) Uani 1 1 d . . . . .
C15 C 0.6271(3) 0.2025(3) 0.53791(11) 0.0335(8) Uani 1 1 d . . . . .
H15 H 0.567548 0.203509 0.537510 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6720(3) 0.2253(3) 0.56982(12) 0.0334(8) Uani 1 1 d . . . . .
C17 C 0.7610(3) 0.2224(3) 0.57071(11) 0.0308(8) Uani 1 1 d . . . . .
C18 C 0.8076(3) 0.1968(3) 0.53919(11) 0.0348(9) Uani 1 1 d . . . . .
H18 H 0.867125 0.194384 0.539855 0.042 Uiso 1 1 calc R . . . .
C19 C 0.7853(3) 0.2543(3) 0.60739(11) 0.0310(8) Uani 1 1 d . . . . .
C20 C 0.7114(3) 0.2711(3) 0.62793(11) 0.0323(8) Uani 1 1 d . . . . .
C21 C 0.7129(3) 0.3031(3) 0.66467(11) 0.0326(8) Uani 1 1 d . . . . .
H21 H 0.663734 0.306214 0.679841 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7907(3) 0.3304(3) 0.67809(11) 0.0317(8) Uani 1 1 d . . . . .
C23 C 0.8630(3) 0.3229(3) 0.65504(11) 0.0305(8) Uani 1 1 d . . . . .
C24 C 0.8634(2) 0.2800(3) 0.62088(11) 0.0315(8) Uani 1 1 d . . . . .
H24 H 0.913801 0.268695 0.607426 0.038 Uiso 1 1 calc R . . . .
C25 C 0.8990(3) 0.4035(3) 0.70475(11) 0.0345(9) Uani 1 1 d . . . . .
C26 C 0.8156(3) 0.3787(2) 0.71085(11) 0.0323(8) Uani 1 1 d . . . . .
C27 C 0.7740(3) 0.4056(3) 0.74373(12) 0.0378(9) Uani 1 1 d . . . . .
H27 H 0.717180 0.391041 0.748332 0.045 Uiso 1 1 calc R . . . .
C28 C 0.8178(3) 0.4533(3) 0.76877(12) 0.0420(10) Uani 1 1 d . . . . .
C29 C 0.9010(3) 0.4785(3) 0.76316(14) 0.0455(11) Uani 1 1 d . . . . .
H29 H 0.928440 0.512130 0.781622 0.055 Uiso 1 1 calc R . . . .
C30 C 0.9426(3) 0.4543(3) 0.73088(13) 0.0419(10) Uani 1 1 d . . . . .
H30 H 0.998790 0.471154 0.726301 0.050 Uiso 1 1 calc R . . . .
C31 C 0.4556(4) 0.2487(4) 0.39020(18) 0.0598(15) Uani 1 1 d . . . . .
H31A H 0.433589 0.241140 0.416273 0.072 Uiso 1 1 calc R . . . .
H31B H 0.408043 0.241634 0.372414 0.072 Uiso 1 1 calc R . . . .
C32 C 0.4881(5) 0.3372(4) 0.3865(2) 0.075(2) Uani 1 1 d . . . . .
H32A H 0.439934 0.376032 0.389089 0.090 Uiso 1 1 calc R . . . .
H32B H 0.510840 0.344283 0.360545 0.090 Uiso 1 1 calc R . . . .
C33 C 0.5564(4) 0.3645(4) 0.4152(2) 0.0714(19) Uani 1 1 d . . . . .
H33A H 0.549040 0.424932 0.420609 0.086 Uiso 1 1 calc R . . . .
H33B H 0.547369 0.333678 0.439252 0.086 Uiso 1 1 calc R . . . .
C34 C 0.6479(4) 0.3499(4) 0.4022(2) 0.0647(16) Uani 1 1 d . . . . .
H34A H 0.650515 0.296311 0.387987 0.078 Uiso 1 1 calc R . . . .
H34B H 0.663855 0.395294 0.384418 0.078 Uiso 1 1 calc R . . . .
C35 C 0.7122(4) 0.3469(4) 0.43461(18) 0.0578(14) Uani 1 1 d . . . . .
H35A H 0.715060 0.402745 0.446825 0.069 Uiso 1 1 calc R . . . .
H35B H 0.693009 0.306148 0.453985 0.069 Uiso 1 1 calc R . . . .
C36 C 0.8001(4) 0.3219(4) 0.42099(17) 0.0589(14) Uani 1 1 d . . . . .
H36A H 0.826120 0.370936 0.408404 0.071 Uiso 1 1 calc R . . . .
H36B H 0.794391 0.277097 0.401693 0.071 Uiso 1 1 calc R . . . .
C37 C 0.8595(3) 0.2908(4) 0.45254(14) 0.0542(13) Uani 1 1 d . . . . .
H37A H 0.915648 0.315228 0.447877 0.065 Uiso 1 1 calc R . . . .
H37B H 0.839212 0.313430 0.477083 0.065 Uiso 1 1 calc R . . . .
C38 C 0.8695(3) 0.1959(4) 0.45674(13) 0.0488(12) Uani 1 1 d . . . . .
H38A H 0.884218 0.172175 0.431611 0.059 Uiso 1 1 calc R . . . .
H38B H 0.917180 0.184814 0.474074 0.059 Uiso 1 1 calc R . . . .
C39 C 0.5674(3) 0.3077(3) 0.60644(13) 0.0390(9) Uani 1 1 d . . . . .
H39A H 0.552884 0.317227 0.633451 0.047 Uiso 1 1 calc R . . . .
H39B H 0.519867 0.277479 0.594598 0.047 Uiso 1 1 calc R . . . .
C40 C 0.5765(3) 0.3937(3) 0.58678(15) 0.0460(11) Uani 1 1 d . . . . .
H40A H 0.520557 0.420664 0.585725 0.055 Uiso 1 1 calc R . . . .
H40B H 0.595222 0.384517 0.560289 0.055 Uiso 1 1 calc R . . . .
C41 C 0.6392(3) 0.4556(3) 0.60653(6) 0.0449(11) Uani 1 1 d . . . . .
H41A H 0.615284 0.512875 0.605789 0.054 Uiso 1 1 calc DR . . . .
H41B H 0.645228 0.439346 0.633547 0.054 Uiso 1 1 calc R . . . .
C42 C 0.7269(3) 0.4570(3) 0.58785(13) 0.0406(9) Uani 1 1 d . . . . .
H42A H 0.743127 0.398990 0.580989 0.049 Uiso 1 1 calc R . . . .
H42B H 0.724209 0.490253 0.564130 0.049 Uiso 1 1 calc R . . . .
C43 C 0.7935(3) 0.4941(3) 0.61379(13) 0.0388(9) Uani 1 1 d . . . . .
H43A H 0.789864 0.466703 0.638984 0.047 Uiso 1 1 calc R . . . .
H43B H 0.781833 0.554576 0.617381 0.047 Uiso 1 1 calc R . . . .
C44 C 0.8831(3) 0.4837(3) 0.59829(12) 0.0371(9) Uani 1 1 d . . . . .
H44A H 0.891836 0.525131 0.577690 0.044 Uiso 1 1 calc R . . . .
H44B H 0.888315 0.427152 0.586964 0.044 Uiso 1 1 calc R . . . .
C45 C 0.9540(3) 0.4950(3) 0.62829(13) 0.0402(9) Uani 1 1 d . . . . .
H45A H 1.001146 0.525003 0.616049 0.048 Uiso 1 1 calc R . . . .
H45B H 0.932428 0.531478 0.648865 0.048 Uiso 1 1 calc R . . . .
C46 C 0.9886(3) 0.4140(3) 0.64646(12) 0.0365(9) Uani 1 1 d . . . . .
H46A H 1.006760 0.375736 0.625897 0.044 Uiso 1 1 calc R . . . .
H46B H 1.038799 0.428478 0.661647 0.044 Uiso 1 1 calc R . . . .
Cl1 Cl 0.7139(10) -0.2261(8) 0.4338(4) 0.080(4) Uani 0.256(9) 1 d D U . A 1
Cl2 Cl 0.8095(5) -0.0666(7) 0.4578(3) 0.0484(18) Uani 0.256(9) 1 d D U . A 1
C47 C 0.8132(12) -0.1797(11) 0.4551(5) 0.044(3) Uani 0.256(9) 1 d D U . A 1
H47A H 0.821288 -0.202831 0.481002 0.053 Uiso 0.256(9) 1 calc R . . A 1
H47B H 0.861920 -0.196743 0.439508 0.053 Uiso 0.256(9) 1 calc R . . A 1
Cl5 Cl 0.5577(7) 0.6100(4) 0.5359(2) 0.150(4) Uani 0.395(6) 1 d D U . B 1
C50 C 0.5411(12) 0.5411(12) 0.500000 0.142(6) Uani 0.790(11) 2 d DS TU P B 1
H50A H 0.483089 0.547499 0.490375 0.170 Uiso 0.395(6) 1 calc R . . B 1
H50B H 0.547499 0.483089 0.509625 0.170 Uiso 0.395(6) 1 calc R . . B 1
Cl1A Cl 0.7019(8) -0.2026(9) 0.4349(5) 0.071(3) Uani 0.244(9) 1 d D U . A 2
Cl2A Cl 0.8160(11) -0.0740(10) 0.4472(3) 0.080(4) Uani 0.244(9) 1 d D U . A 2
C47A C 0.7093(12) -0.0760(12) 0.4261(5) 0.044(3) Uani 0.244(9) 1 d D U . A 2
H47C H 0.708199 -0.060102 0.398865 0.053 Uiso 0.244(9) 1 calc R . . A 2
H47D H 0.667493 -0.043411 0.440681 0.053 Uiso 0.244(9) 1 calc R . . A 2
Cl5A Cl 0.618(4) 0.629(3) 0.5035(14) 0.114(8) Uani 0.105(6) 1 d D U . B 2
C50A C 0.551480 0.560990 0.529800 0.142(6) Uani 0.105(6) 1 d D U . B 2
H50C H 0.492078 0.553547 0.522350 0.170 Uiso 0.105(6) 1 calc R . . B 2
H50D H 0.571638 0.534151 0.553468 0.170 Uiso 0.105(6) 1 calc DR . . B 2


_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
Cl3 C48 1.758(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Cl4 C49 1.731(6) . ?
C49 H49B 0.9900 . ?
C49 H49A 0.9900 . ?
F1 C2 1.347(8) . ?
F2 C28 1.373(5) . ?
N1 C5 1.393(7) . ?
N1 C8 1.391(6) . ?
N1 C31 1.453(8) . ?
N2 C11 1.414(6) . ?
N2 C13 1.407(5) . ?
N2 C38 1.476(7) . ?
N3 C16 1.402(5) . ?
N3 C20 1.408(5) . ?
N3 C39 1.461(6) . ?
N4 C23 1.406(5) . ?
N4 C25 1.395(5) . ?
N4 C46 1.465(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(8) . ?
C1 C6 1.405(9) . ?
C2 C3 1.389(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(7) . ?
C5 C6 1.393(9) . ?
C6 C7 1.441(6) . ?
C7 C8 1.425(8) . ?
C7 C12 1.396(7) . ?
C8 C9 1.387(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(7) . ?
C10 C11 1.424(7) . ?
C10 C14 1.451(6) . ?
C11 C12 1.386(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(6) . ?
C13 C18 1.381(6) . ?
C14 C15 1.405(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(6) . ?
C16 C17 1.420(6) . ?
C17 C18 1.397(6) . ?
C17 C19 1.441(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(6) . ?
C19 C24 1.394(6) . ?
C20 C21 1.390(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(6) . ?
C22 C23 1.414(6) . ?
C22 C26 1.441(6) . ?
C23 C24 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(6) . ?
C25 C30 1.408(6) . ?
C26 C27 1.401(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.356(7) . ?
C28 C29 1.400(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(7) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.509(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.547(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.546(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.535(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.534(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.542(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.529(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.544(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.567(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.546(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.521(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.539(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.556(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.544(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Cl1 C47 1.90(2) . ?
Cl2 C47 1.81(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
Cl5 C50 1.696(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
Cl1A C47A 2.05(2) . ?
Cl2A C47A 1.86(2) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
Cl5A Cl5A 0.34(9) 7_556 ?
Cl5A C50A 1.78(2) . ?
Cl5A C50A 1.93(5) 7_556 ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?

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
Cl3 C48 Cl3 111.4(10) . 7_646 ?
Cl3 C48 H48A 109.3 7_646 . ?
Cl3 C48 H48A 109.3 . . ?
Cl3 C48 H48B 109.3 7_646 . ?
Cl3 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
Cl4 C49 Cl4 112.7(6) 7_556 . ?
Cl4 C49 H49B 109.0 . . ?
Cl4 C49 H49B 109.0 7_556 . ?
Cl4 C49 H49A 109.0 7_556 . ?
Cl4 C49 H49A 109.0 . . ?
H49B C49 H49A 107.8 . . ?
C5 N1 C31 123.3(5) . . ?
C8 N1 C5 107.3(5) . . ?
C8 N1 C31 122.6(4) . . ?
C11 N2 C38 119.6(4) . . ?
C13 N2 C11 106.5(3) . . ?
C13 N2 C38 118.2(4) . . ?
C16 N3 C20 107.1(3) . . ?
C16 N3 C39 120.3(4) . . ?
C20 N3 C39 120.2(4) . . ?
C23 N4 C46 120.5(3) . . ?
C25 N4 C23 106.6(3) . . ?
C25 N4 C46 122.2(4) . . ?
C2 C1 H1 122.2 . . ?
C2 C1 C6 115.7(7) . . ?
C6 C1 H1 122.2 . . ?
F1 C2 C1 117.3(7) . . ?
F1 C2 C3 119.3(5) . . ?
C3 C2 C1 123.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(6) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 128.8(6) . . ?
C6 C5 N1 110.1(4) . . ?
C6 C5 C4 121.0(5) . . ?
C1 C6 C7 131.9(6) . . ?
C5 C6 C1 121.0(5) . . ?
C5 C6 C7 107.0(5) . . ?
C8 C7 C6 105.8(5) . . ?
C12 C7 C6 133.5(5) . . ?
C12 C7 C8 119.8(4) . . ?
N1 C8 C7 109.4(4) . . ?
C9 C8 N1 128.2(5) . . ?
C9 C8 C7 122.4(4) . . ?
C8 C9 H9 121.8 . . ?
C10 C9 C8 116.5(5) . . ?
C10 C9 H9 121.8 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 C14 131.5(4) . . ?
C11 C10 C14 106.6(4) . . ?
N2 C11 C10 110.0(4) . . ?
C12 C11 N2 128.1(4) . . ?
C12 C11 C10 121.8(4) . . ?
C7 C12 H12 121.5 . . ?
C11 C12 C7 117.0(5) . . ?
C11 C12 H12 121.5 . . ?
N2 C13 C14 110.5(4) . . ?
C18 C13 N2 127.8(4) . . ?
C18 C13 C14 121.7(4) . . ?
C13 C14 C10 106.4(4) . . ?
C15 C14 C10 131.9(4) . . ?
C15 C14 C13 121.4(4) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 C14 116.6(4) . . ?
C16 C15 H15 121.7 . . ?
N3 C16 C17 109.9(4) . . ?
C15 C16 N3 128.3(4) . . ?
C15 C16 C17 121.8(4) . . ?
C16 C17 C19 106.1(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 C19 132.2(4) . . ?
C13 C18 C17 116.8(4) . . ?
C13 C18 H18 121.6 . . ?
C17 C18 H18 121.6 . . ?
C20 C19 C17 107.6(3) . . ?
C24 C19 C17 130.5(4) . . ?
C24 C19 C20 121.1(4) . . ?
C19 C20 N3 109.3(3) . . ?
C21 C20 N3 128.5(4) . . ?
C21 C20 C19 122.2(4) . . ?
C20 C21 H21 121.8 . . ?
C20 C21 C22 116.4(4) . . ?
C22 C21 H21 121.8 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 C26 132.9(4) . . ?
C23 C22 C26 106.3(4) . . ?
N4 C23 C22 109.9(3) . . ?
C24 C23 N4 127.0(4) . . ?
C24 C23 C22 123.0(4) . . ?
C19 C24 H24 122.0 . . ?
C23 C24 C19 115.9(4) . . ?
C23 C24 H24 122.0 . . ?
N4 C25 C26 110.3(4) . . ?
N4 C25 C30 127.7(4) . . ?
C26 C25 C30 121.9(4) . . ?
C25 C26 C22 106.8(3) . . ?
C27 C26 C22 134.0(4) . . ?
C27 C26 C25 119.2(4) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 C26 117.7(4) . . ?
C28 C27 H27 121.1 . . ?
F2 C28 C29 117.4(4) . . ?
C27 C28 F2 118.8(4) . . ?
C27 C28 C29 123.8(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 121.2 . . ?
C29 C30 C25 117.7(4) . . ?
C29 C30 H30 121.2 . . ?
N1 C31 H31A 108.4 . . ?
N1 C31 H31B 108.4 . . ?
N1 C31 C32 115.6(5) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 108.1 . . ?
C31 C32 H32B 108.1 . . ?
C31 C32 C33 116.6(6) . . ?
H32A C32 H32B 107.3 . . ?
C33 C32 H32A 108.1 . . ?
C33 C32 H32B 108.1 . . ?
C32 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 C32 115.4(7) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.5(6) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 112.7(6) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C35 C36 C37 114.9(5) . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C36 C37 H37A 108.1 . . ?
C36 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C38 C37 C36 116.9(5) . . ?
C38 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
N2 C38 C37 115.2(4) . . ?
N2 C38 H38A 108.5 . . ?
N2 C38 H38B 108.5 . . ?
C37 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
N3 C39 H39A 108.4 . . ?
N3 C39 H39B 108.4 . . ?
N3 C39 C40 115.6(4) . . ?
H39A C39 H39B 107.5 . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C39 C40 C41 114.9(4) . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C40 113.4(4) . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 C41 112.5(4) . . ?
C43 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C42 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C42 C43 C44 113.2(4) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C43 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
C43 C44 C45 114.9(4) . . ?
H44A C44 H44B 107.5 . . ?
C45 C44 H44A 108.5 . . ?
C45 C44 H44B 108.5 . . ?
C44 C45 H45A 108.2 . . ?
C44 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 C44 116.3(4) . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
N4 C46 C45 114.9(4) . . ?
N4 C46 H46A 108.5 . . ?
N4 C46 H46B 108.5 . . ?
C45 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
Cl1 C47 H47A 109.1 . . ?
Cl1 C47 H47B 109.1 . . ?
Cl2 C47 Cl1 112.4(11) . . ?
Cl2 C47 H47A 109.1 . . ?
Cl2 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
Cl5 C50 Cl5 110.6(16) . 7_556 ?
Cl5 C50 H50A 109.5 . . ?
Cl5 C50 H50A 109.5 7_556 . ?
Cl5 C50 H50B 109.5 7_556 . ?
Cl5 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
Cl1A C47A H47C 113.6 . . ?
Cl1A C47A H47D 113.6 . . ?
Cl2A C47A Cl1A 90.5(10) . . ?
Cl2A C47A H47C 113.6 . . ?
Cl2A C47A H47D 113.6 . . ?
H47C C47A H47D 110.8 . . ?
Cl5A Cl5A C50A 59(8) 7_556 7_556 ?
Cl5A Cl5A C50A 112(9) 7_556 . ?
C50A Cl5A C50A 69.2(11) . 7_556 ?
Cl5A C50A H50A 97.9(16) 7_556 7_556 ?
Cl5A C50A H50A 107.2(15) . 7_556 ?
Cl5A C50A Cl5A 9(3) . 7_556 ?
Cl5A C50A H50C 120.5 . . ?
Cl5A C50A H50C 120.5 7_556 . ?
Cl5A C50A H50D 120.5 7_556 . ?
Cl5A C50A H50D 120.5 . . ?
H50C C50A H50A 73.9 . 7_556 ?
H50C C50A H50D 118.8 . . ?
H50D C50A H50A 93.2 . 7_556 ?

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
F1 C2 C3 C4 176.9(6) . . . . ?
F2 C28 C29 C30 -180.0(5) . . . . ?
N1 C5 C6 C1 173.0(5) . . . . ?
N1 C5 C6 C7 -5.6(6) . . . . ?
N1 C8 C9 C10 -165.5(5) . . . . ?
N1 C31 C32 C33 -64.8(9) . . . . ?
N2 C11 C12 C7 -165.5(5) . . . . ?
N2 C13 C14 C10 -2.3(5) . . . . ?
N2 C13 C14 C15 -177.8(4) . . . . ?
N2 C13 C18 C17 176.7(4) . . . . ?
N3 C16 C17 C18 -179.5(4) . . . . ?
N3 C16 C17 C19 -2.9(5) . . . . ?
N3 C20 C21 C22 -167.3(4) . . . . ?
N3 C39 C40 C41 -67.8(5) . . . . ?
N4 C23 C24 C19 -166.6(4) . . . . ?
N4 C25 C26 C22 -3.5(5) . . . . ?
N4 C25 C26 C27 179.1(4) . . . . ?
N4 C25 C30 C29 -177.6(4) . . . . ?
C1 C2 C3 C4 -3.7(10) . . . . ?
C1 C6 C7 C8 -172.3(6) . . . . ?
C1 C6 C7 C12 18.6(10) . . . . ?
C2 C1 C6 C5 2.9(8) . . . . ?
C2 C1 C6 C7 -178.9(6) . . . . ?
C2 C3 C4 C5 0.9(9) . . . . ?
C3 C4 C5 N1 -174.7(6) . . . . ?
C3 C4 C5 C6 3.6(8) . . . . ?
C4 C5 C6 C1 -5.6(8) . . . . ?
C4 C5 C6 C7 175.7(5) . . . . ?
C5 N1 C8 C7 1.1(5) . . . . ?
C5 N1 C8 C9 178.2(5) . . . . ?
C5 N1 C31 C32 -70.0(7) . . . . ?
C5 C6 C7 C8 6.1(6) . . . . ?
C5 C6 C7 C12 -163.0(6) . . . . ?
C6 C1 C2 F1 -178.9(6) . . . . ?
C6 C1 C2 C3 1.8(9) . . . . ?
C6 C7 C8 N1 -4.5(6) . . . . ?
C6 C7 C8 C9 178.3(5) . . . . ?
C6 C7 C12 C11 167.9(6) . . . . ?
C7 C8 C9 C10 11.2(7) . . . . ?
C8 N1 C5 C4 -178.6(5) . . . . ?
C8 N1 C5 C6 2.9(6) . . . . ?
C8 N1 C31 C32 77.4(7) . . . . ?
C8 C7 C12 C11 0.1(7) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C8 C9 C10 C14 165.4(5) . . . . ?
C9 C10 C11 N2 166.7(4) . . . . ?
C9 C10 C11 C12 -9.2(7) . . . . ?
C9 C10 C14 C13 -165.0(5) . . . . ?
C9 C10 C14 C15 9.8(9) . . . . ?
C10 C11 C12 C7 9.6(7) . . . . ?
C10 C14 C15 C16 -173.3(5) . . . . ?
C11 N2 C13 C14 0.4(5) . . . . ?
C11 N2 C13 C18 -177.4(4) . . . . ?
C11 N2 C38 C37 74.2(5) . . . . ?
C11 C10 C14 C13 3.2(5) . . . . ?
C11 C10 C14 C15 178.1(5) . . . . ?
C12 C7 C8 N1 166.4(4) . . . . ?
C12 C7 C8 C9 -10.9(7) . . . . ?
C13 N2 C11 C10 1.7(5) . . . . ?
C13 N2 C11 C12 177.3(5) . . . . ?
C13 N2 C38 C37 -58.2(5) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C14 C10 C11 N2 -3.1(5) . . . . ?
C14 C10 C11 C12 -179.0(4) . . . . ?
C14 C13 C18 C17 -0.8(6) . . . . ?
C14 C15 C16 N3 178.9(4) . . . . ?
C14 C15 C16 C17 -1.2(6) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C15 C16 C17 C19 177.2(4) . . . . ?
C16 N3 C20 C19 0.4(5) . . . . ?
C16 N3 C20 C21 177.9(4) . . . . ?
C16 N3 C39 C40 -62.6(5) . . . . ?
C16 C17 C18 C13 0.5(6) . . . . ?
C16 C17 C19 C20 3.0(5) . . . . ?
C16 C17 C19 C24 -166.4(4) . . . . ?
C17 C19 C20 N3 -2.1(5) . . . . ?
C17 C19 C20 C21 -179.8(4) . . . . ?
C17 C19 C24 C23 167.7(4) . . . . ?
C18 C13 C14 C10 175.6(4) . . . . ?
C18 C13 C14 C15 0.1(7) . . . . ?
C18 C17 C19 C20 179.1(4) . . . . ?
C18 C17 C19 C24 9.7(8) . . . . ?
C19 C17 C18 C13 -175.1(4) . . . . ?
C19 C20 C21 C22 9.9(6) . . . . ?
C20 N3 C16 C15 -178.4(4) . . . . ?
C20 N3 C16 C17 1.6(5) . . . . ?
C20 N3 C39 C40 74.5(5) . . . . ?
C20 C19 C24 C23 -0.5(6) . . . . ?
C20 C21 C22 C23 -1.6(6) . . . . ?
C20 C21 C22 C26 168.1(4) . . . . ?
C21 C22 C23 N4 168.1(4) . . . . ?
C21 C22 C23 C24 -8.1(6) . . . . ?
C21 C22 C26 C25 -166.2(4) . . . . ?
C21 C22 C26 C27 10.7(8) . . . . ?
C22 C23 C24 C19 8.9(6) . . . . ?
C22 C26 C27 C28 -178.2(5) . . . . ?
C23 N4 C25 C26 1.0(5) . . . . ?
C23 N4 C25 C30 179.5(4) . . . . ?
C23 N4 C46 C45 74.6(5) . . . . ?
C23 C22 C26 C25 4.5(4) . . . . ?
C23 C22 C26 C27 -178.6(4) . . . . ?
C24 C19 C20 N3 168.5(4) . . . . ?
C24 C19 C20 C21 -9.2(6) . . . . ?
C25 N4 C23 C22 2.0(4) . . . . ?
C25 N4 C23 C24 178.0(4) . . . . ?
C25 N4 C46 C45 -65.1(5) . . . . ?
C25 C26 C27 C28 -1.6(6) . . . . ?
C26 C22 C23 N4 -4.1(4) . . . . ?
C26 C22 C23 C24 179.8(4) . . . . ?
C26 C25 C30 C29 0.7(7) . . . . ?
C26 C27 C28 F2 -178.8(4) . . . . ?
C26 C27 C28 C29 1.6(7) . . . . ?
C27 C28 C29 C30 -0.3(8) . . . . ?
C28 C29 C30 C25 -0.8(7) . . . . ?
C30 C25 C26 C22 177.9(4) . . . . ?
C30 C25 C26 C27 0.5(6) . . . . ?
C31 N1 C5 C4 -27.0(8) . . . . ?
C31 N1 C5 C6 154.5(5) . . . . ?
C31 N1 C8 C7 -150.8(5) . . . . ?
C31 N1 C8 C9 26.3(8) . . . . ?
C31 C32 C33 C34 91.1(9) . . . . ?
C32 C33 C34 C35 -159.2(6) . . . . ?
C33 C34 C35 C36 173.1(5) . . . . ?
C34 C35 C36 C37 -161.5(5) . . . . ?
C35 C36 C37 C38 99.4(6) . . . . ?
C36 C37 C38 N2 -69.6(6) . . . . ?
C38 N2 C11 C10 -135.5(5) . . . . ?
C38 N2 C11 C12 40.0(7) . . . . ?
C38 N2 C13 C14 138.4(4) . . . . ?
C38 N2 C13 C18 -39.4(7) . . . . ?
C39 N3 C16 C15 -36.4(7) . . . . ?
C39 N3 C16 C17 143.6(4) . . . . ?
C39 N3 C20 C19 -141.7(4) . . . . ?
C39 N3 C20 C21 35.7(6) . . . . ?
C39 C40 C41 C42 98.3(4) . . . . ?
C40 C41 C42 C43 -161.7(4) . . . . ?
C41 C42 C43 C44 171.2(4) . . . . ?
C42 C43 C44 C45 -162.1(4) . . . . ?
C43 C44 C45 C46 96.2(5) . . . . ?
C44 C45 C46 N4 -67.4(5) . . . . ?
C46 N4 C23 C22 -143.2(4) . . . . ?
C46 N4 C23 C24 32.8(6) . . . . ?
C46 N4 C25 C26 145.4(4) . . . . ?
C46 N4 C25 C30 -36.1(6) . . . . ?
C50A Cl5A C50A Cl5A 42(22) 7_556 . . 7_556 ?

_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_221014_zxl_c8_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2354658'
loop_
_audit_author_name
_audit_author_address
'Ke Jin'
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C58 H62 N4 O4), 3(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C119 H140 N8 O13'
_chemical_formula_weight         1890.38
_chemical_absolute_configuration ad
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.8368(13)
_cell_length_b                   22.1444(19)
_cell_length_c                   17.5091(16)
_cell_angle_alpha                90
_cell_angle_beta                 110.064(4)
_cell_angle_gamma                90
_cell_volume                     5039.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      55.130
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0807 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.8648.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81774
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.740
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19994259999999997
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                15937
_reflns_number_total             22039
_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       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 5798 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1334
_refine_ls_number_reflns         22039
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.096
_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)+(0.1056P)²+0.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H10D,H10E,H10F,H10G} of C101, {H10H,H10I,H10J,H10K} of
  C105, {H10L,H10M,H10N,H10O} of C108, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H11O,H11P,H11Q,H1} of C119, All O(H) groups, All O(H,
  H) groups
2. Restrained distances
 O10-H1
 0.87 with sigma of 0.02
 H1-H12
 2.15 with sigma of 0.001
 C108-C107 \\sim C108-C1A
 with sigma of 0.02
 C105-C107 \\sim C105-C1A
 with sigma of 0.04
 C105-C106 \\sim C105-C121
 with sigma of 0.02
 C106-C107 \\sim C121-C1A
 with sigma of 0.02
 C108-C106 \\sim C108-C121
 with sigma of 0.04
 C102-C104 \\sim C1C-C120
 with sigma of 0.04
 C101-C102 \\sim C101-C1C
 with sigma of 0.02
 C101-C103 \\sim C101-C1B
 with sigma of 0.04
 C105-C104 \\sim C105-C120
 with sigma of 0.02
 C102-C103 \\sim C1C-C1B
 with sigma of 0.02
 C105-C103 \\sim C105-C1B
 with sigma of 0.04
 C103-C104 \\sim C1B-C120
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C105 \\sim C106 \\sim C107 \\sim C1A \\sim C121: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C1B \\sim C1C \\sim C120: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H10F)=Sof(H10G)=Sof(H10J)=Sof(H10K)=Sof(H10N)=Sof(H10O)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=
 Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(C121)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(H10D)=Sof(H10E)=Sof(H10H)=Sof(H10I)=Sof(H10L)=Sof(H10M)=Sof(C102)=
 Sof(H10R)=Sof(H10S)=Sof(C103)=Sof(H10T)=Sof(H10U)=Sof(C104)=Sof(H10V)=
 Sof(H10W)=Sof(C106)=Sof(H10X)=Sof(H10Y)=Sof(C107)=Sof(H10Z)=Sof(H)=FVAR(1)
5.a Free rotating group:
 O9(H9A,H9B), O10(HA)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B),
  C57(H57A,H57B), C58(H58A,H58B), C101(H10D,H10E), C101(H10F,H10G), C105(H10H,
 H10I), C105(H10J,H10K), C108(H10L,H10M), C108(H10N,H10O), C109(H10P,H10Q),
 C110(H11A,H11B), C111(H11C,H11D), C112(H11E,H11F), C113(H11G,H11H), C114(H11I,
 H11J), C115(H11K,H11L), C116(H11M,H11N), C102(H10R,H10S), C103(H10T,H10U),
 C104(H10V,H10W), C106(H10X,H10Y), C107(H10Z,H), C1A(H1AA,H1AB), C1B(H1BA,H1BB),
  C1C(H1CA,H1CB), C120(H12A,H12B), C121(H12C,H12D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C14(H14), C17(H17), C21(H21), C24(H24), C28(H28),
 C31(H31), C35(H35), C37(H37), C38(H38), C64(H64), C65(H65), C68(H68), C72(H72),
  C75(H75), C79(H79), C82(H82), C86(H86), C89(H89), C93(H93), C95(H95), C96(H96)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10A,H10B,H10C), C119(H11O,H11P,H11Q), C117(H11R,H11S,H11T), C118(H11U,
 H11V,H11W)
5.e Idealised tetrahedral OH refined as rotating group:
 O13(H13), O11(H11), O12(H12)
;
_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
O1 O 0.4436(3) 0.45532(15) 1.16835(19) 0.0345(8) Uani 1 1 d . . . . .
O2 O 0.6435(3) 0.16946(14) 0.8445(2) 0.0306(7) Uani 1 1 d . . . . .
O3 O 0.0888(3) 0.20160(16) 0.7574(2) 0.0350(8) Uani 1 1 d . . . . .
O4 O 0.2995(3) -0.08887(16) 0.4433(2) 0.0445(9) Uani 1 1 d . . . . .
O5 O 0.3696(3) 0.59016(19) 0.9357(2) 0.0537(11) Uani 1 1 d . . . . .
O6 O 0.1182(3) 0.27328(16) 0.5470(2) 0.0396(8) Uani 1 1 d . . . . .
O7 O 0.6774(3) 0.30681(14) 0.7296(2) 0.0338(8) Uani 1 1 d . . . . .
O8 O 0.4063(3) 0.01581(16) 0.3005(2) 0.0379(8) Uani 1 1 d . . . . .
O13 O 0.0691(6) 0.2793(4) 0.8728(5) 0.133(3) Uani 1 1 d . . . . .
H13 H 0.091210 0.255283 0.845477 0.199 Uiso 1 1 calc R U . . .
N1 N 0.4251(3) 0.38793(17) 1.0663(2) 0.0261(8) Uani 1 1 d . . . . .
N2 N 0.6205(3) 0.26114(16) 0.8951(2) 0.0241(8) Uani 1 1 d . . . . .
N3 N 0.1082(3) 0.15004(17) 0.6515(2) 0.0259(8) Uani 1 1 d . . . . .
N4 N 0.3191(3) -0.01070(18) 0.5326(2) 0.0296(9) Uani 1 1 d . . . . .
N5 N 0.3693(3) 0.50905(19) 0.8561(2) 0.0362(10) Uani 1 1 d . . . . .
N6 N 0.1469(3) 0.32984(19) 0.6616(2) 0.0313(9) Uani 1 1 d . . . . .
N7 N 0.6477(3) 0.21940(15) 0.6583(2) 0.0257(8) Uani 1 1 d . . . . .
N8 N 0.4097(3) 0.08705(17) 0.3950(2) 0.0261(8) Uani 1 1 d . . . . .
C1 C 0.7236(4) 0.5902(2) 0.9860(3) 0.0301(10) Uani 1 1 d . . . . .
C2 C 0.8287(5) 0.5989(3) 1.0537(4) 0.0579(17) Uani 1 1 d . . . . .
H2A H 0.871121 0.626354 1.034706 0.087 Uiso 1 1 calc R U . . .
H2B H 0.863451 0.559749 1.067634 0.087 Uiso 1 1 calc R U . . .
H2C H 0.818389 0.616039 1.101966 0.087 Uiso 1 1 calc R U . . .
C3 C 0.6706(5) 0.6522(2) 0.9632(4) 0.0447(14) Uani 1 1 d . . . . .
H3A H 0.713167 0.678589 0.942776 0.067 Uiso 1 1 calc R U . . .
H3B H 0.662001 0.670571 1.011419 0.067 Uiso 1 1 calc R U . . .
H3C H 0.603042 0.646898 0.920988 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7394(5) 0.5653(2) 0.9092(4) 0.0437(13) Uani 1 1 d . . . . .
H4A H 0.672285 0.559228 0.866644 0.066 Uiso 1 1 calc R U . . .
H4B H 0.776036 0.526709 0.921815 0.066 Uiso 1 1 calc R U . . .
H4C H 0.779797 0.594175 0.890191 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6585(4) 0.54909(19) 1.0171(3) 0.0264(10) Uani 1 1 d . . . . .
C6 C 0.6206(4) 0.5706(2) 1.0779(3) 0.0304(10) Uani 1 1 d . . . . .
H6 H 0.638684 0.610014 1.099369 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5581(4) 0.5353(2) 1.1062(3) 0.0312(11) Uani 1 1 d . . . . .
H7 H 0.533296 0.550845 1.146607 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5308(4) 0.47664(19) 1.0760(3) 0.0255(10) Uani 1 1 d . . . . .
C9 C 0.5707(3) 0.45350(18) 1.0185(3) 0.0223(9) Uani 1 1 d . . . . .
C10 C 0.6334(4) 0.49041(19) 0.9900(3) 0.0240(9) Uani 1 1 d . . . . .
H10 H 0.659560 0.474623 0.950512 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5388(3) 0.39306(18) 0.9871(2) 0.0225(9) Uani 1 1 d . . . . .
C12 C 0.4562(3) 0.36617(18) 1.0024(3) 0.0223(9) Uani 1 1 d . . . . .
C13 C 0.4646(4) 0.44071(19) 1.1075(3) 0.0274(10) Uani 1 1 d . . . . .
C14 C 0.4076(4) 0.31644(19) 0.9558(2) 0.0225(9) Uani 1 1 d . . . . .
H14 H 0.341897 0.303850 0.955645 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4554(3) 0.28543(18) 0.9095(3) 0.0215(9) Uani 1 1 d . . . . .
C16 C 0.5567(4) 0.30249(19) 0.9159(3) 0.0223(9) Uani 1 1 d . . . . .
C17 C 0.5902(4) 0.35965(18) 0.9451(3) 0.0226(9) Uani 1 1 d . . . . .
H17 H 0.648907 0.376368 0.936503 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5847(3) 0.20798(18) 0.8553(3) 0.0226(9) Uani 1 1 d . . . . .
C19 C 0.4718(3) 0.19999(18) 0.8250(2) 0.0209(9) Uani 1 1 d . . . . .
C20 C 0.4073(3) 0.23567(18) 0.8540(2) 0.0213(9) Uani 1 1 d . . . . .
C21 C 0.3022(3) 0.22668(18) 0.8224(3) 0.0217(9) Uani 1 1 d . . . . .
H21 H 0.258662 0.248410 0.844369 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2592(3) 0.18636(18) 0.7589(3) 0.0216(9) Uani 1 1 d . . . . .
C23 C 0.3237(3) 0.15117(18) 0.7286(2) 0.0206(9) Uani 1 1 d . . . . .
C24 C 0.4302(3) 0.15774(18) 0.7639(2) 0.0217(9) Uani 1 1 d . . . . .
H24 H 0.474555 0.133139 0.746044 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1463(4) 0.1807(2) 0.7229(3) 0.0261(10) Uani 1 1 d . . . . .
C26 C 0.1724(4) 0.12463(19) 0.6118(3) 0.0257(9) Uani 1 1 d . . . . .
C27 C 0.2764(3) 0.11507(18) 0.6556(2) 0.0201(8) Uani 1 1 d . . . . .
C28 C 0.3299(4) 0.0723(2) 0.6270(3) 0.0251(9) Uani 1 1 d . . . . .
H28 H 0.399404 0.063054 0.657863 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2810(4) 0.04297(19) 0.5531(3) 0.0246(9) Uani 1 1 d . . . . .
C30 C 0.1899(4) 0.0687(2) 0.4986(3) 0.0261(10) Uani 1 1 d . . . . .
C31 C 0.1328(4) 0.1075(2) 0.5310(3) 0.0265(10) Uani 1 1 d . . . . .
H31 H 0.067365 0.121793 0.497321 0.032 Uiso 1 1 calc R U . . .
C32 C 0.2761(4) -0.0373(2) 0.4558(3) 0.0333(11) Uani 1 1 d . . . . .
C33 C 0.2028(4) 0.0004(2) 0.3923(3) 0.0336(11) Uani 1 1 d . . . . .
C34 C 0.1588(4) 0.0517(2) 0.4127(3) 0.0288(10) Uani 1 1 d . . . . .
C35 C 0.0907(4) 0.0874(3) 0.3514(3) 0.0361(11) Uani 1 1 d . . . . .
H35 H 0.059422 0.121873 0.365459 0.043 Uiso 1 1 calc R U . . .
C36 C 0.0687(4) 0.0720(3) 0.2688(3) 0.0377(12) Uani 1 1 d . . . . .
C37 C 0.1113(4) 0.0193(3) 0.2509(3) 0.0438(14) Uani 1 1 d . . . . .
H37 H 0.095292 0.007479 0.195792 0.053 Uiso 1 1 calc R U . . .
C38 C 0.1761(4) -0.0160(3) 0.3114(3) 0.0400(12) Uani 1 1 d . . . . .
H38 H 0.203096 -0.052135 0.297490 0.048 Uiso 1 1 calc R U . . .
C39 C 0.0005(4) 0.1153(3) 0.2036(3) 0.0439(14) Uani 1 1 d . . . . .
C40 C -0.1060(5) 0.1205(4) 0.2134(4) 0.0595(18) Uani 1 1 d . . . . .
H40A H -0.152473 0.143701 0.167967 0.089 Uiso 1 1 calc R U . . .
H40B H -0.098663 0.141032 0.264696 0.089 Uiso 1 1 calc R U . . .
H40C H -0.134438 0.079997 0.213887 0.089 Uiso 1 1 calc R U . . .
C41 C 0.0524(5) 0.1773(3) 0.2154(4) 0.0613(18) Uani 1 1 d . . . . .
H41A H 0.118368 0.174077 0.206547 0.092 Uiso 1 1 calc R U . . .
H41B H 0.064110 0.191527 0.270860 0.092 Uiso 1 1 calc R U . . .
H41C H 0.007853 0.205941 0.176376 0.092 Uiso 1 1 calc R U . . .
C42 C -0.0175(5) 0.0919(4) 0.1175(3) 0.0578(18) Uani 1 1 d . . . . .
H42A H 0.047433 0.092914 0.106675 0.087 Uiso 1 1 calc R U . . .
H42B H -0.068256 0.117561 0.078056 0.087 Uiso 1 1 calc R U . . .
H42C H -0.043107 0.050335 0.112739 0.087 Uiso 1 1 calc R U . . .
C43 C 0.3733(4) 0.3470(2) 1.1051(3) 0.0384(13) Uani 1 1 d . . . . .
H43A H 0.327907 0.371408 1.126087 0.046 Uiso 1 1 calc R U . . .
H43B H 0.328660 0.319823 1.062760 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4374(6) 0.3105(3) 1.1703(5) 0.070(2) Uani 1 1 d . . . . .
H44A H 0.482859 0.337351 1.212771 0.084 Uiso 1 1 calc R U . . .
H44B H 0.393200 0.288228 1.194689 0.084 Uiso 1 1 calc R U . . .
C45 C 0.4984(8) 0.2691(3) 1.1474(4) 0.079(3) Uani 1 1 d . . . . .
H45A H 0.460806 0.257234 1.090318 0.094 Uiso 1 1 calc R U . . .
H45B H 0.504631 0.232442 1.181141 0.094 Uiso 1 1 calc R U . . .
C46 C 0.6148(6) 0.2895(3) 1.1536(4) 0.0620(19) Uani 1 1 d . . . . .
H46A H 0.613167 0.331597 1.134169 0.074 Uiso 1 1 calc R U . . .
H46B H 0.660605 0.288194 1.211140 0.074 Uiso 1 1 calc R U . . .
C47 C 0.6598(5) 0.2471(3) 1.1015(4) 0.0569(17) Uani 1 1 d . . . . .
H47A H 0.676882 0.207602 1.129395 0.068 Uiso 1 1 calc R U . . .
H47B H 0.605375 0.240014 1.048226 0.068 Uiso 1 1 calc R U . . .
C48 C 0.7546(4) 0.2709(3) 1.0867(3) 0.0474(14) Uani 1 1 d . . . . .
H48A H 0.814338 0.266223 1.137523 0.057 Uiso 1 1 calc R U . . .
H48B H 0.745124 0.314699 1.075050 0.057 Uiso 1 1 calc R U . . .
C49 C 0.7809(4) 0.2402(3) 1.0165(3) 0.0420(13) Uani 1 1 d . . . . .
H49A H 0.856692 0.240489 1.031114 0.050 Uiso 1 1 calc R U . . .
H49B H 0.759177 0.197459 1.013700 0.050 Uiso 1 1 calc R U . . .
C50 C 0.7345(4) 0.2671(2) 0.9319(3) 0.0333(11) Uani 1 1 d . . . . .
H50A H 0.752578 0.310451 0.934478 0.040 Uiso 1 1 calc R U . . .
H50B H 0.766095 0.247139 0.895591 0.040 Uiso 1 1 calc R U . . .
C51 C -0.0009(4) 0.1305(3) 0.6232(3) 0.0382(12) Uani 1 1 d . . . . .
H51A H -0.034765 0.144171 0.566440 0.046 Uiso 1 1 calc R U . . .
H51B H -0.036014 0.150461 0.657075 0.046 Uiso 1 1 calc R U . . .
C52 C -0.0140(4) 0.0627(3) 0.6271(3) 0.0441(14) Uani 1 1 d . . . . .
H52A H 0.011628 0.043752 0.586477 0.053 Uiso 1 1 calc R U . . .
H52B H -0.088569 0.053921 0.610246 0.053 Uiso 1 1 calc R U . . .
C53 C 0.0393(5) 0.0320(3) 0.7091(4) 0.0492(14) Uani 1 1 d . . . . .
H53A H 0.036853 0.060350 0.752117 0.059 Uiso 1 1 calc R U . . .
H53B H -0.002565 -0.003615 0.712075 0.059 Uiso 1 1 calc R U . . .
C54 C 0.1488(5) 0.0111(3) 0.7304(4) 0.0446(13) Uani 1 1 d . . . . .
H54A H 0.168710 -0.010288 0.783147 0.053 Uiso 1 1 calc R U . . .
H54B H 0.193298 0.047290 0.738204 0.053 Uiso 1 1 calc R U . . .
C55 C 0.1722(5) -0.0308(3) 0.6680(4) 0.0437(13) Uani 1 1 d . . . . .
H55A H 0.122710 -0.064808 0.654545 0.052 Uiso 1 1 calc R U . . .
H55B H 0.162559 -0.007944 0.617294 0.052 Uiso 1 1 calc R U . . .
C56 C 0.2831(5) -0.0563(2) 0.7005(3) 0.0440(13) Uani 1 1 d . . . . .
H56A H 0.330176 -0.022586 0.725924 0.053 Uiso 1 1 calc R U . . .
H56B H 0.286936 -0.085657 0.744072 0.053 Uiso 1 1 calc R U . . .
C57 C 0.3237(5) -0.0871(2) 0.6398(4) 0.0456(14) Uani 1 1 d . . . . .
H57A H 0.368046 -0.120999 0.668377 0.055 Uiso 1 1 calc R U . . .
H57B H 0.264007 -0.105017 0.596737 0.055 Uiso 1 1 calc R U . . .
C58 C 0.3842(4) -0.0505(2) 0.5979(3) 0.0388(12) Uani 1 1 d . . . . .
H58A H 0.435401 -0.025407 0.639079 0.047 Uiso 1 1 calc R U . . .
H58B H 0.422203 -0.078571 0.574500 0.047 Uiso 1 1 calc R U . . .
C59 C 0.0491(5) 0.4170(3) 1.0386(4) 0.0520(15) Uani 1 1 d . . . . .
C60 C 0.0877(6) 0.3527(3) 1.0670(5) 0.068(2) Uani 1 1 d . . . . .
H60A H 0.100896 0.331054 1.022763 0.102 Uiso 1 1 calc R U . . .
H60B H 0.035227 0.331031 1.082275 0.102 Uiso 1 1 calc R U . . .
H60C H 0.151355 0.355053 1.114095 0.102 Uiso 1 1 calc R U . . .
C61 C 0.0328(8) 0.4501(5) 1.1098(6) 0.096(3) Uani 1 1 d . . . . .
H61A H 0.093576 0.444719 1.158752 0.143 Uiso 1 1 calc R U . . .
H61B H -0.027741 0.433499 1.119305 0.143 Uiso 1 1 calc R U . . .
H61C H 0.022236 0.493172 1.097049 0.143 Uiso 1 1 calc R U . . .
C62 C -0.0537(6) 0.4131(5) 0.9704(5) 0.081(2) Uani 1 1 d . . . . .
H62A H -0.079419 0.453896 0.953241 0.122 Uiso 1 1 calc R U . . .
H62B H -0.102879 0.391475 0.989520 0.122 Uiso 1 1 calc R U . . .
H62C H -0.045385 0.391349 0.924283 0.122 Uiso 1 1 calc R U . . .
C63 C 0.1284(5) 0.4486(3) 1.0088(3) 0.0431(13) Uani 1 1 d . . . . .
C64 C 0.1843(5) 0.4984(3) 1.0463(4) 0.0461(14) Uani 1 1 d . . . . .
H64 H 0.175323 0.513044 1.094418 0.055 Uiso 1 1 calc R U . . .
C65 C 0.2531(5) 0.5282(3) 1.0177(3) 0.0459(14) Uani 1 1 d . . . . .
H65 H 0.288612 0.563069 1.044587 0.055 Uiso 1 1 calc R U . . .
C66 C 0.2692(4) 0.5054(3) 0.9472(3) 0.0402(12) Uani 1 1 d . . . . .
C67 C 0.2157(4) 0.4542(2) 0.9089(3) 0.0360(12) Uani 1 1 d . . . . .
C68 C 0.1457(4) 0.4265(3) 0.9396(3) 0.0418(13) Uani 1 1 d . . . . .
H68 H 0.108932 0.391896 0.912773 0.050 Uiso 1 1 calc R U . . .
C69 C 0.2413(4) 0.4298(2) 0.8405(3) 0.0355(11) Uani 1 1 d . . . . .
C70 C 0.3288(4) 0.4524(2) 0.8267(3) 0.0318(11) Uani 1 1 d . . . . .
C71 C 0.3383(4) 0.5391(2) 0.9147(3) 0.0392(13) Uani 1 1 d . . . . .
C72 C 0.3738(4) 0.4176(2) 0.7810(3) 0.0304(10) Uani 1 1 d . . . . .
H72 H 0.441531 0.426316 0.782182 0.036 Uiso 1 1 calc R U . . .
C73 C 0.3185(4) 0.3704(2) 0.7340(3) 0.0258(10) Uani 1 1 d . . . . .
C74 C 0.2154(4) 0.3613(2) 0.7285(3) 0.0310(10) Uani 1 1 d . . . . .
C75 C 0.1823(4) 0.3863(2) 0.7879(3) 0.0338(11) Uani 1 1 d . . . . .
H75 H 0.118964 0.373553 0.792608 0.041 Uiso 1 1 calc R U . . .
C76 C 0.1791(4) 0.2974(2) 0.6090(3) 0.0287(10) Uani 1 1 d . . . . .
C77 C 0.2910(4) 0.29236(19) 0.6284(3) 0.0247(9) Uani 1 1 d . . . . .
C78 C 0.3608(4) 0.32963(19) 0.6880(3) 0.0250(9) Uani 1 1 d . . . . .
C79 C 0.4662(4) 0.32208(19) 0.7051(3) 0.0243(9) Uani 1 1 d . . . . .
H79 H 0.513752 0.347165 0.744293 0.029 Uiso 1 1 calc R U . . .
C80 C 0.5022(4) 0.27783(19) 0.6647(3) 0.0249(9) Uani 1 1 d . . . . .
C81 C 0.4332(4) 0.24188(19) 0.6041(3) 0.0231(9) Uani 1 1 d . . . . .
C82 C 0.3277(4) 0.25030(19) 0.5861(3) 0.0254(9) Uani 1 1 d . . . . .
H82 H 0.280277 0.226940 0.544422 0.031 Uiso 1 1 calc R U . . .
C83 C 0.6147(4) 0.26988(19) 0.6867(3) 0.0250(9) Uani 1 1 d . . . . .
C84 C 0.5785(4) 0.17694(18) 0.6069(3) 0.0235(9) Uani 1 1 d . . . . .
C85 C 0.4741(4) 0.19245(19) 0.5694(3) 0.0238(9) Uani 1 1 d . . . . .
C86 C 0.4153(4) 0.16036(19) 0.5011(3) 0.0241(9) Uani 1 1 d . . . . .
H86 H 0.346396 0.172401 0.472493 0.029 Uiso 1 1 calc R U . . .
C87 C 0.4563(4) 0.11078(19) 0.4741(3) 0.0248(9) Uani 1 1 d . . . . .
C88 C 0.5482(4) 0.08507(19) 0.5276(3) 0.0238(9) Uani 1 1 d . . . . .
C89 C 0.6101(4) 0.1200(2) 0.5911(3) 0.0268(10) Uani 1 1 d . . . . .
H89 H 0.675159 0.104935 0.624474 0.032 Uiso 1 1 calc R U . . .
C90 C 0.4400(4) 0.0324(2) 0.3722(3) 0.0276(10) Uani 1 1 d . . . . .
C91 C 0.5138(4) -0.0033(2) 0.4375(3) 0.0258(9) Uani 1 1 d . . . . .
C92 C 0.5713(4) 0.02292(19) 0.5121(3) 0.0250(9) Uani 1 1 d . . . . .
C93 C 0.6417(4) -0.0128(2) 0.5710(3) 0.0271(10) Uani 1 1 d . . . . .
H93 H 0.681074 0.004890 0.621570 0.033 Uiso 1 1 calc R U . . .
C94 C 0.6556(4) -0.07369(19) 0.5577(3) 0.0246(9) Uani 1 1 d . . . . .
C95 C 0.5974(4) -0.0984(2) 0.4826(3) 0.0318(11) Uani 1 1 d . . . . .
H95 H 0.605766 -0.139846 0.472266 0.038 Uiso 1 1 calc R U . . .
C96 C 0.5279(4) -0.0640(2) 0.4232(3) 0.0307(10) Uani 1 1 d . . . . .
H96 H 0.489619 -0.081737 0.372445 0.037 Uiso 1 1 calc R U . . .
C97 C 0.7297(4) -0.1121(2) 0.6265(3) 0.0296(10) Uani 1 1 d . . . . .
C98 C 0.7433(5) -0.1759(2) 0.5989(4) 0.0492(15) Uani 1 1 d . . . . .
H98A H 0.676000 -0.195509 0.576490 0.074 Uiso 1 1 calc R U . . .
H98B H 0.787320 -0.199171 0.645456 0.074 Uiso 1 1 calc R U . . .
H98C H 0.775505 -0.173940 0.557055 0.074 Uiso 1 1 calc R U . . .
C99 C 0.8355(5) -0.0819(3) 0.6593(4) 0.0473(14) Uani 1 1 d . . . . .
H99A H 0.864306 -0.078571 0.615574 0.071 Uiso 1 1 calc R U . . .
H99B H 0.881375 -0.106393 0.703600 0.071 Uiso 1 1 calc R U . . .
H99C H 0.828486 -0.041568 0.679733 0.071 Uiso 1 1 calc R U . . .
C100 C 0.6832(5) -0.1165(3) 0.6946(4) 0.0524(16) Uani 1 1 d . . . . .
H10A H 0.680423 -0.076201 0.716866 0.079 Uiso 1 1 calc R U . . .
H10B H 0.726127 -0.142960 0.737856 0.079 Uiso 1 1 calc R U . . .
H10C H 0.613513 -0.133208 0.672482 0.079 Uiso 1 1 calc R U . . .
C101 C 0.4213(4) 0.5437(2) 0.8111(4) 0.0435(13) Uani 1 1 d D U . . .
H10D H 0.466864 0.516416 0.794076 0.052 Uiso 0.699(6) 1 calc R U P A 1
H10E H 0.465128 0.574720 0.847495 0.052 Uiso 0.699(6) 1 calc R U P A 1
H10F H 0.491855 0.527313 0.825224 0.052 Uiso 0.301(6) 1 calc R U P A 2
H10G H 0.428096 0.585667 0.831812 0.052 Uiso 0.301(6) 1 calc R U P A 2
C105 C 0.1539(5) 0.4667(3) 0.5796(4) 0.0540(15) Uani 1 1 d D U . . .
H10H H 0.203721 0.432837 0.592252 0.065 Uiso 0.699(6) 1 calc R U P A 1
H10I H 0.158367 0.486993 0.530568 0.065 Uiso 0.699(6) 1 calc R U P A 1
H10J H 0.143572 0.453956 0.523131 0.065 Uiso 0.301(6) 1 calc R U P A 2
H10K H 0.206242 0.439933 0.617155 0.065 Uiso 0.301(6) 1 calc R U P A 2
C108 C 0.0346(4) 0.3439(3) 0.6363(4) 0.0446(13) Uani 1 1 d D . . . .
H10L H -0.002210 0.321056 0.586050 0.054 Uiso 0.699(6) 1 calc R U P A 1
H10M H 0.008465 0.329780 0.679224 0.054 Uiso 0.699(6) 1 calc R U P A 1
H10N H 0.017619 0.358001 0.683819 0.054 Uiso 0.301(6) 1 calc R U P A 2
H10O H -0.006093 0.306986 0.614766 0.054 Uiso 0.301(6) 1 calc R U P A 2
C109 C 0.7573(4) 0.2172(2) 0.6675(3) 0.0365(12) Uani 1 1 d . . . . .
H10P H 0.777774 0.174377 0.666910 0.044 Uiso 1 1 calc R U . . .
H10Q H 0.797934 0.234120 0.721295 0.044 Uiso 1 1 calc R U . . .
C110 C 0.7846(4) 0.2512(3) 0.6023(4) 0.0442(13) Uani 1 1 d . . . . .
H11A H 0.756512 0.292621 0.598474 0.053 Uiso 1 1 calc R U . . .
H11B H 0.860443 0.254570 0.619691 0.053 Uiso 1 1 calc R U . . .
C111 C 0.7456(5) 0.2229(3) 0.5183(4) 0.0528(16) Uani 1 1 d . . . . .
H11C H 0.743191 0.178505 0.524510 0.063 Uiso 1 1 calc R U . . .
H11D H 0.795617 0.231516 0.490657 0.063 Uiso 1 1 calc R U . . .
C112 C 0.6375(5) 0.2449(3) 0.4628(4) 0.0451(14) Uani 1 1 d . . . . .
H11E H 0.593602 0.250765 0.496550 0.054 Uiso 1 1 calc R U . . .
H11F H 0.644810 0.284459 0.439149 0.054 Uiso 1 1 calc R U . . .
C113 C 0.5840(5) 0.2010(2) 0.3940(3) 0.0431(13) Uani 1 1 d . . . . .
H11G H 0.586775 0.159851 0.416826 0.052 Uiso 1 1 calc R U . . .
H11H H 0.621871 0.200202 0.355199 0.052 Uiso 1 1 calc R U . . .
C114 C 0.4707(5) 0.2176(2) 0.3476(3) 0.0412(13) Uani 1 1 d . . . . .
H11I H 0.438314 0.229339 0.387800 0.049 Uiso 1 1 calc R U . . .
H11J H 0.469403 0.253524 0.313526 0.049 Uiso 1 1 calc R U . . .
C115 C 0.4049(5) 0.1681(2) 0.2929(3) 0.0392(13) Uani 1 1 d . . . . .
H11K H 0.355453 0.187783 0.244500 0.047 Uiso 1 1 calc R U . . .
H11L H 0.450805 0.142633 0.273721 0.047 Uiso 1 1 calc R U . . .
C116 C 0.3442(4) 0.1263(2) 0.3294(3) 0.0336(11) Uani 1 1 d . . . . .
H11M H 0.300216 0.151268 0.351197 0.040 Uiso 1 1 calc R U . . .
H11N H 0.298312 0.100639 0.285606 0.040 Uiso 1 1 calc R U . . .
C119 C -0.0166(11) 0.2554(9) 0.8831(11) 0.220(11) Uani 1 1 d . . . . .
H11O H -0.077817 0.276437 0.847538 0.329 Uiso 1 1 calc R U . . .
H11P H -0.011930 0.260344 0.939884 0.329 Uiso 1 1 calc R U . . .
H11Q H -0.021465 0.212386 0.869292 0.329 Uiso 1 1 calc R U . . .
H1 H 0.633(3) 0.090(2) 0.792(5) 0.329 Uiso 1 1 d D U . . .
C102 C 0.3470(6) 0.5749(3) 0.7357(4) 0.0355(16) Uani 0.699(6) 1 d D U P A 1
H10R H 0.384423 0.607998 0.719941 0.043 Uiso 0.699(6) 1 calc R U P A 1
H10S H 0.290954 0.593431 0.750739 0.043 Uiso 0.699(6) 1 calc R U P A 1
C103 C 0.2978(6) 0.5339(3) 0.6602(4) 0.0365(16) Uani 0.699(6) 1 d D U P A 1
H10T H 0.295287 0.556928 0.611039 0.044 Uiso 0.699(6) 1 calc R U P A 1
H10U H 0.343534 0.498790 0.664298 0.044 Uiso 0.699(6) 1 calc R U P A 1
C104 C 0.1892(6) 0.5103(4) 0.6478(4) 0.0374(17) Uani 0.699(6) 1 d D U P A 1
H10V H 0.188894 0.490395 0.698398 0.045 Uiso 0.699(6) 1 calc R U P A 1
H10W H 0.140657 0.544702 0.636708 0.045 Uiso 0.699(6) 1 calc R U P A 1
C106 C 0.0434(7) 0.4387(5) 0.5565(6) 0.056(2) Uani 0.699(6) 1 d D U P A 1
H10X H -0.006658 0.471339 0.532400 0.067 Uiso 0.699(6) 1 calc R U P A 1
H10Y H 0.035964 0.408608 0.512978 0.067 Uiso 0.699(6) 1 calc R U P A 1
C107 C 0.0106(7) 0.4082(4) 0.6214(5) 0.048(2) Uani 0.699(6) 1 d D U P A 1
H10Z H 0.043104 0.430101 0.673164 0.058 Uiso 0.699(6) 1 calc R U P A 1
H H -0.064803 0.413170 0.606290 0.058 Uiso 0.699(6) 1 calc R U P A 1
C1A C 0.0058(14) 0.3956(7) 0.5671(10) 0.041(3) Uani 0.301(6) 1 d D U P A 2
H1AA H -0.070136 0.398777 0.543859 0.049 Uiso 0.301(6) 1 calc R U P A 2
H1AB H 0.030218 0.382294 0.522891 0.049 Uiso 0.301(6) 1 calc R U P A 2
C1B C 0.2554(14) 0.5578(9) 0.6821(11) 0.047(3) Uani 0.301(6) 1 d D U P A 2
H1BA H 0.225868 0.535747 0.718131 0.057 Uiso 0.301(6) 1 calc R U P A 2
H1BB H 0.243385 0.601389 0.687989 0.057 Uiso 0.301(6) 1 calc R U P A 2
C1C C 0.3731(14) 0.5470(11) 0.7141(11) 0.052(4) Uani 0.301(6) 1 d D U P A 2
H1CA H 0.406923 0.580098 0.694678 0.063 Uiso 0.301(6) 1 calc R U P A 2
H1CB H 0.387919 0.508756 0.691043 0.063 Uiso 0.301(6) 1 calc R U P A 2
C120 C 0.1942(15) 0.5396(8) 0.5937(11) 0.051(4) Uani 0.301(6) 1 d D U P A 2
H12A H 0.237645 0.547360 0.560117 0.061 Uiso 0.301(6) 1 calc R U P A 2
H12B H 0.133072 0.566110 0.573246 0.061 Uiso 0.301(6) 1 calc R U P A 2
C121 C 0.0520(13) 0.4620(8) 0.5963(11) 0.041(3) Uani 0.301(6) 1 d D U P A 2
H12C H 0.003253 0.493493 0.565664 0.049 Uiso 0.301(6) 1 calc R U P A 2
H12D H 0.064183 0.467468 0.655004 0.049 Uiso 0.301(6) 1 calc R U P A 2
O9 O 0.6780(4) 0.41965(17) 0.8122(2) 0.0525(11) Uani 1 1 d G . . . .
H9A H 0.659835 0.450936 0.780441 0.079 Uiso 1 1 d G U . . .
H9B H 0.695921 0.392785 0.783263 0.079 Uiso 1 1 d G U . . .
O10 O 0.6263(3) 0.05514(16) 0.7666(2) 0.0416(9) Uani 1 1 d DG . . . .
HA H 0.611593 0.023097 0.789220 0.062 Uiso 1 1 d G U . . .
O11 O -0.0197(8) 0.2188(3) 0.4103(5) 0.153(4) Uani 1 1 d . . . . .
H11 H 0.015159 0.229570 0.457788 0.229 Uiso 1 1 calc R U . . .
C117 C -0.0829(10) 0.2674(6) 0.3689(7) 0.130(4) Uani 1 1 d . . . . .
H11R H -0.054295 0.285028 0.329933 0.196 Uiso 1 1 calc R U . . .
H11S H -0.085468 0.298194 0.408322 0.196 Uiso 1 1 calc R U . . .
H11T H -0.152550 0.252452 0.339860 0.196 Uiso 1 1 calc R U . . .
O12 O 0.8183(4) 0.0692(2) 0.7545(3) 0.0663(13) Uani 1 1 d . . . . .
H12 H 0.762548 0.059979 0.760610 0.099 Uiso 1 1 calc DR U . . .
C118 C 0.8737(6) 0.1118(4) 0.8169(5) 0.069(2) Uani 1 1 d . . . . .
H11U H 0.926093 0.132357 0.800404 0.103 Uiso 1 1 calc R U . . .
H11V H 0.907085 0.090123 0.868064 0.103 Uiso 1 1 calc R U . . .
H11W H 0.825569 0.141592 0.824625 0.103 Uiso 1 1 calc R U . . .


_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
O1 C13 1.240(5) . ?
O2 C18 1.237(5) . ?
O3 C25 1.241(6) . ?
O4 C32 1.226(6) . ?
O5 C71 1.222(6) . ?
O6 C76 1.244(6) . ?
O7 C83 1.240(5) . ?
O8 C90 1.236(5) . ?
O13 H13 0.8400 . ?
O13 C119 1.365(12) . ?
N1 C12 1.414(5) . ?
N1 C13 1.384(6) . ?
N1 C43 1.458(6) . ?
N2 C16 1.403(6) . ?
N2 C18 1.371(5) . ?
N2 C50 1.491(6) . ?
N3 C25 1.360(6) . ?
N3 C26 1.418(6) . ?
N3 C51 1.482(6) . ?
N4 C29 1.396(6) . ?
N4 C32 1.400(6) . ?
N4 C58 1.480(6) . ?
N5 C70 1.398(6) . ?
N5 C71 1.409(7) . ?
N5 C101 1.455(7) . ?
N6 C74 1.412(6) . ?
N6 C76 1.357(6) . ?
N6 C108 1.495(6) . ?
N7 C83 1.364(6) . ?
N7 C84 1.421(5) . ?
N7 C109 1.469(6) . ?
N8 C87 1.414(6) . ?
N8 C90 1.383(6) . ?
N8 C116 1.478(6) . ?
C1 C2 1.541(8) . ?
C1 C3 1.545(7) . ?
C1 C4 1.536(7) . ?
C1 C5 1.507(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.419(7) . ?
C5 C10 1.386(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(6) . ?
C8 C9 1.401(6) . ?
C8 C13 1.456(7) . ?
C9 C10 1.402(6) . ?
C9 C11 1.457(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(6) . ?
C11 C17 1.398(6) . ?
C12 C14 1.398(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C15 C16 1.419(6) . ?
C15 C20 1.470(6) . ?
C16 C17 1.384(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.478(6) . ?
C19 C20 1.410(6) . ?
C19 C24 1.388(6) . ?
C20 C21 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(6) . ?
C22 C23 1.418(6) . ?
C22 C25 1.475(7) . ?
C23 C24 1.397(6) . ?
C23 C27 1.459(6) . ?
C24 H24 0.9500 . ?
C26 C27 1.395(6) . ?
C26 C31 1.385(6) . ?
C27 C28 1.396(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(6) . ?
C29 C30 1.414(7) . ?
C30 C31 1.410(6) . ?
C30 C34 1.465(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.479(7) . ?
C33 C34 1.392(7) . ?
C33 C38 1.385(7) . ?
C34 C35 1.404(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.413(7) . ?
C36 C37 1.392(8) . ?
C36 C39 1.541(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.545(8) . ?
C39 C41 1.530(9) . ?
C39 C42 1.531(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.432(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.396(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.641(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.576(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.517(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.555(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.519(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.518(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.531(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.504(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.551(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.548(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.524(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.522(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.542(10) . ?
C59 C61 1.528(9) . ?
C59 C62 1.514(10) . ?
C59 C63 1.535(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.377(8) . ?
C63 C68 1.402(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.419(8) . ?
C66 C67 1.396(8) . ?
C66 C71 1.472(8) . ?
C67 C68 1.399(8) . ?
C67 C69 1.464(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.406(8) . ?
C69 C75 1.388(7) . ?
C70 C72 1.401(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(7) . ?
C73 C74 1.411(7) . ?
C73 C78 1.458(6) . ?
C74 C75 1.387(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.471(7) . ?
C77 C78 1.418(6) . ?
C77 C82 1.390(6) . ?
C78 C79 1.396(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.396(6) . ?
C80 C81 1.406(6) . ?
C80 C83 1.481(7) . ?
C81 C82 1.397(7) . ?
C81 C85 1.457(6) . ?
C82 H82 0.9500 . ?
C84 C85 1.409(6) . ?
C84 C89 1.393(6) . ?
C85 C86 1.389(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.390(6) . ?
C87 C88 1.415(6) . ?
C88 C89 1.384(6) . ?
C88 C92 1.459(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.475(6) . ?
C91 C92 1.401(6) . ?
C91 C96 1.393(6) . ?
C92 C93 1.396(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.393(6) . ?
C94 C95 1.397(6) . ?
C94 C97 1.541(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.378(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.526(7) . ?
C97 C99 1.530(8) . ?
C97 C100 1.540(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.531(9) . ?
C101 C1C 1.599(18) . ?
C105 H10H 0.9900 . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C105 H10K 0.9900 . ?
C105 C104 1.483(10) . ?
C105 C106 1.569(12) . ?
C105 C120 1.699(19) . ?
C105 C121 1.539(17) . ?
C108 H10L 0.9900 . ?
C108 H10M 0.9900 . ?
C108 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 C107 1.466(10) . ?
C108 C1A 1.614(17) . ?
C109 H10P 0.9900 . ?
C109 H10Q 0.9900 . ?
C109 C110 1.521(8) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.517(9) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.556(9) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C113 1.528(8) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.542(8) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.534(8) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.528(7) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C119 H11O 0.9800 . ?
C119 H11P 0.9800 . ?
C119 H11Q 0.9800 . ?
C102 H10R 0.9900 . ?
C102 H10S 0.9900 . ?
C102 C103 1.555(10) . ?
C103 H10T 0.9900 . ?
C103 H10U 0.9900 . ?
C103 C104 1.535(11) . ?
C104 H10V 0.9900 . ?
C104 H10W 0.9900 . ?
C106 H10X 0.9900 . ?
C106 H10Y 0.9900 . ?
C106 C107 1.519(12) . ?
C107 H10Z 0.9900 . ?
C107 H 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C121 1.62(2) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1C 1.55(2) . ?
C1B C120 1.54(2) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
O9 H9A 0.8696 . ?
O9 H9B 0.8701 . ?
O10 H1 0.87(3) . ?
O10 HA 0.8700 . ?
O11 H11 0.8400 . ?
O11 C117 1.419(12) . ?
C117 H11R 0.9800 . ?
C117 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
O12 H12 0.8400 . ?
O12 C118 1.448(9) . ?
C118 H11U 0.9800 . ?
C118 H11V 0.9800 . ?
C118 H11W 0.9800 . ?

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
C119 O13 H13 109.5 . . ?
C12 N1 C43 119.2(4) . . ?
C13 N1 C12 121.7(4) . . ?
C13 N1 C43 116.9(4) . . ?
C16 N2 C50 119.8(4) . . ?
C18 N2 C16 122.9(4) . . ?
C18 N2 C50 116.0(4) . . ?
C25 N3 C26 122.6(4) . . ?
C25 N3 C51 118.7(4) . . ?
C26 N3 C51 117.3(4) . . ?
C29 N4 C32 122.2(4) . . ?
C29 N4 C58 119.4(4) . . ?
C32 N4 C58 115.9(4) . . ?
C70 N5 C71 120.5(5) . . ?
C70 N5 C101 119.0(4) . . ?
C71 N5 C101 118.5(4) . . ?
C74 N6 C108 118.5(4) . . ?
C76 N6 C74 122.7(4) . . ?
C76 N6 C108 117.3(4) . . ?
C83 N7 C84 122.4(4) . . ?
C83 N7 C109 116.7(4) . . ?
C84 N7 C109 119.5(4) . . ?
C87 N8 C116 119.7(4) . . ?
C90 N8 C87 121.8(4) . . ?
C90 N8 C116 117.2(4) . . ?
C2 C1 C3 109.1(5) . . ?
C4 C1 C2 109.8(5) . . ?
C4 C1 C3 106.8(4) . . ?
C5 C1 C2 108.7(4) . . ?
C5 C1 C3 109.9(4) . . ?
C5 C1 C4 112.5(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 119.2(4) . . ?
C10 C5 C1 123.5(4) . . ?
C10 C5 C6 117.3(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C13 119.1(4) . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 C13 121.7(4) . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 C11 117.7(4) . . ?
C10 C9 C11 123.0(4) . . ?
C5 C10 C9 122.5(4) . . ?
C5 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C12 C11 C9 118.8(4) . . ?
C12 C11 C17 118.3(4) . . ?
C17 C11 C9 122.8(4) . . ?
C11 C12 N1 120.0(4) . . ?
C11 C12 C14 119.0(4) . . ?
C14 C12 N1 121.0(4) . . ?
O1 C13 N1 120.0(4) . . ?
O1 C13 C8 123.1(4) . . ?
N1 C13 C8 116.9(4) . . ?
C12 C14 H14 120.0 . . ?
C15 C14 C12 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 118.6(4) . . ?
C14 C15 C20 123.9(4) . . ?
C16 C15 C20 117.5(4) . . ?
N2 C16 C15 119.9(4) . . ?
C17 C16 N2 122.1(4) . . ?
C17 C16 C15 118.0(4) . . ?
C11 C17 H17 119.6 . . ?
C16 C17 C11 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
O2 C18 N2 121.8(4) . . ?
O2 C18 C19 122.2(4) . . ?
N2 C18 C19 116.0(4) . . ?
C20 C19 C18 121.6(4) . . ?
C24 C19 C18 117.7(4) . . ?
C24 C19 C20 120.6(4) . . ?
C19 C20 C15 117.4(4) . . ?
C21 C20 C15 123.3(4) . . ?
C21 C20 C19 118.9(4) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 C25 119.8(4) . . ?
C23 C22 C25 120.2(4) . . ?
C22 C23 C27 118.6(4) . . ?
C24 C23 C22 118.8(4) . . ?
C24 C23 C27 122.2(4) . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
O3 C25 N3 121.5(4) . . ?
O3 C25 C22 121.4(4) . . ?
N3 C25 C22 117.0(4) . . ?
C27 C26 N3 119.5(4) . . ?
C31 C26 N3 121.0(4) . . ?
C31 C26 C27 119.4(4) . . ?
C26 C27 C23 117.8(4) . . ?
C26 C27 C28 118.7(4) . . ?
C28 C27 C23 123.5(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
N4 C29 C28 121.9(4) . . ?
N4 C29 C30 119.8(4) . . ?
C28 C29 C30 118.3(4) . . ?
C29 C30 C34 118.0(4) . . ?
C31 C30 C29 117.8(4) . . ?
C31 C30 C34 124.2(4) . . ?
C26 C31 C30 119.9(4) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
O4 C32 N4 120.8(5) . . ?
O4 C32 C33 123.1(4) . . ?
N4 C32 C33 116.0(4) . . ?
C34 C33 C32 121.1(4) . . ?
C38 C33 C32 119.6(5) . . ?
C38 C33 C34 119.3(5) . . ?
C33 C34 C30 118.2(4) . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 C30 121.5(4) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(5) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C39 118.1(5) . . ?
C37 C36 C35 118.3(5) . . ?
C37 C36 C39 123.6(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(5) . . ?
C38 C37 H37 119.4 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(5) . . ?
C37 C38 H38 119.5 . . ?
C36 C39 C40 109.2(5) . . ?
C41 C39 C36 108.5(4) . . ?
C41 C39 C40 109.8(6) . . ?
C41 C39 C42 110.3(5) . . ?
C42 C39 C36 111.8(5) . . ?
C42 C39 C40 107.2(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 H43A 108.1 . . ?
N1 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 N1 117.0(5) . . ?
C44 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C43 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 C43 114.3(7) . . ?
C45 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C44 C45 H45A 107.7 . . ?
C44 C45 H45B 107.7 . . ?
C44 C45 C46 118.4(6) . . ?
H45A C45 H45B 107.1 . . ?
C46 C45 H45A 107.7 . . ?
C46 C45 H45B 107.7 . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 C45 111.7(6) . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C46 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 C46 115.3(6) . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C47 C48 H48A 108.3 . . ?
C47 C48 H48B 108.3 . . ?
C47 C48 C49 115.7(5) . . ?
H48A C48 H48B 107.4 . . ?
C49 C48 H48A 108.3 . . ?
C49 C48 H48B 108.3 . . ?
C48 C49 H49A 107.9 . . ?
C48 C49 H49B 107.9 . . ?
H49A C49 H49B 107.2 . . ?
C50 C49 C48 117.7(4) . . ?
C50 C49 H49A 107.9 . . ?
C50 C49 H49B 107.9 . . ?
N2 C50 C49 114.7(4) . . ?
N2 C50 H50A 108.6 . . ?
N2 C50 H50B 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
N3 C51 H51A 108.9 . . ?
N3 C51 H51B 108.9 . . ?
N3 C51 C52 113.4(4) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 108.0 . . ?
C51 C52 H52B 108.0 . . ?
C51 C52 C53 117.1(5) . . ?
H52A C52 H52B 107.3 . . ?
C53 C52 H52A 108.0 . . ?
C53 C52 H52B 108.0 . . ?
C52 C53 H53A 107.5 . . ?
C52 C53 H53B 107.5 . . ?
H53A C53 H53B 107.0 . . ?
C54 C53 C52 119.3(5) . . ?
C54 C53 H53A 107.5 . . ?
C54 C53 H53B 107.5 . . ?
C53 C54 H54A 108.2 . . ?
C53 C54 H54B 108.2 . . ?
C53 C54 C55 116.4(5) . . ?
H54A C54 H54B 107.3 . . ?
C55 C54 H54A 108.2 . . ?
C55 C54 H54B 108.2 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 C54 112.2(5) . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C55 C56 H56A 107.9 . . ?
C55 C56 H56B 107.9 . . ?
H56A C56 H56B 107.2 . . ?
C57 C56 C55 117.5(5) . . ?
C57 C56 H56A 107.9 . . ?
C57 C56 H56B 107.9 . . ?
C56 C57 H57A 107.4 . . ?
C56 C57 H57B 107.4 . . ?
H57A C57 H57B 107.0 . . ?
C58 C57 C56 119.5(5) . . ?
C58 C57 H57A 107.4 . . ?
C58 C57 H57B 107.4 . . ?
N4 C58 C57 113.6(5) . . ?
N4 C58 H58A 108.8 . . ?
N4 C58 H58B 108.8 . . ?
C57 C58 H58A 108.8 . . ?
C57 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C61 C59 C60 108.1(6) . . ?
C61 C59 C63 112.4(6) . . ?
C62 C59 C60 109.2(7) . . ?
C62 C59 C61 108.0(7) . . ?
C62 C59 C63 110.2(5) . . ?
C63 C59 C60 108.8(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C59 123.6(5) . . ?
C64 C63 C68 117.2(6) . . ?
C68 C63 C59 119.2(5) . . ?
C63 C64 H64 118.2 . . ?
C63 C64 C65 123.5(5) . . ?
C65 C64 H64 118.2 . . ?
C64 C65 H65 120.7 . . ?
C64 C65 C66 118.6(5) . . ?
C66 C65 H65 120.7 . . ?
C65 C66 C71 118.2(5) . . ?
C67 C66 C65 119.4(5) . . ?
C67 C66 C71 122.3(5) . . ?
C66 C67 C68 119.6(5) . . ?
C66 C67 C69 117.1(5) . . ?
C68 C67 C69 123.1(5) . . ?
C63 C68 H68 119.1 . . ?
C67 C68 C63 121.7(5) . . ?
C67 C68 H68 119.1 . . ?
C70 C69 C67 118.3(5) . . ?
C75 C69 C67 123.1(5) . . ?
C75 C69 C70 118.6(4) . . ?
N5 C70 C69 121.1(4) . . ?
N5 C70 C72 120.2(5) . . ?
C72 C70 C69 118.7(5) . . ?
O5 C71 N5 119.4(5) . . ?
O5 C71 C66 124.2(5) . . ?
N5 C71 C66 116.3(4) . . ?
C70 C72 H72 120.3 . . ?
C73 C72 C70 119.4(5) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 C74 119.1(4) . . ?
C72 C73 C78 123.3(4) . . ?
C74 C73 C78 117.5(4) . . ?
C73 C74 N6 120.1(4) . . ?
C75 C74 N6 121.2(5) . . ?
C75 C74 C73 118.6(5) . . ?
C69 C75 H75 119.9 . . ?
C74 C75 C69 120.2(5) . . ?
C74 C75 H75 119.9 . . ?
O6 C76 N6 122.5(5) . . ?
O6 C76 C77 120.9(4) . . ?
N6 C76 C77 116.7(4) . . ?
C78 C77 C76 121.5(4) . . ?
C82 C77 C76 118.4(4) . . ?
C82 C77 C78 120.1(4) . . ?
C77 C78 C73 117.7(4) . . ?
C79 C78 C73 123.0(4) . . ?
C79 C78 C77 119.0(4) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(4) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 C81 120.8(4) . . ?
C79 C80 C83 118.5(4) . . ?
C81 C80 C83 120.7(4) . . ?
C80 C81 C85 118.7(4) . . ?
C82 C81 C80 118.7(4) . . ?
C82 C81 C85 122.2(4) . . ?
C77 C82 C81 120.9(4) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
O7 C83 N7 120.6(4) . . ?
O7 C83 C80 122.3(4) . . ?
N7 C83 C80 117.1(4) . . ?
C85 C84 N7 119.6(4) . . ?
C89 C84 N7 122.4(4) . . ?
C89 C84 C85 118.0(4) . . ?
C84 C85 C81 118.1(4) . . ?
C86 C85 C81 123.1(4) . . ?
C86 C85 C84 118.8(4) . . ?
C85 C86 H86 119.7 . . ?
C85 C86 C87 120.6(4) . . ?
C87 C86 H86 119.7 . . ?
N8 C87 C88 120.2(4) . . ?
C86 C87 N8 121.6(4) . . ?
C86 C87 C88 118.2(4) . . ?
C87 C88 C92 117.4(4) . . ?
C89 C88 C87 118.3(4) . . ?
C89 C88 C92 124.2(4) . . ?
C84 C89 H89 119.5 . . ?
C88 C89 C84 121.1(4) . . ?
C88 C89 H89 119.5 . . ?
O8 C90 N8 120.4(4) . . ?
O8 C90 C91 123.2(4) . . ?
N8 C90 C91 116.3(4) . . ?
C92 C91 C90 121.3(4) . . ?
C96 C91 C90 118.8(4) . . ?
C96 C91 C92 119.9(4) . . ?
C91 C92 C88 118.3(4) . . ?
C93 C92 C88 122.6(4) . . ?
C93 C92 C91 118.9(4) . . ?
C92 C93 H93 119.1 . . ?
C94 C93 C92 121.7(4) . . ?
C94 C93 H93 119.1 . . ?
C93 C94 C95 117.9(4) . . ?
C93 C94 C97 119.7(4) . . ?
C95 C94 C97 122.2(4) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 C94 121.4(4) . . ?
C96 C95 H95 119.3 . . ?
C91 C96 H96 119.9 . . ?
C95 C96 C91 120.1(4) . . ?
C95 C96 H96 119.9 . . ?
C98 C97 C94 112.6(4) . . ?
C98 C97 C99 108.4(5) . . ?
C98 C97 C100 108.4(5) . . ?
C99 C97 C94 110.3(4) . . ?
C99 C97 C100 109.7(5) . . ?
C100 C97 C94 107.4(4) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N5 C101 H10D 108.9 . . ?
N5 C101 H10E 108.9 . . ?
N5 C101 H10F 107.4 . . ?
N5 C101 H10G 107.4 . . ?
N5 C101 C102 113.2(5) . . ?
N5 C101 C1C 119.7(8) . . ?
H10D C101 H10E 107.7 . . ?
H10F C101 H10G 106.9 . . ?
C102 C101 H10D 108.9 . . ?
C102 C101 H10E 108.9 . . ?
C1C C101 H10F 107.4 . . ?
C1C C101 H10G 107.4 . . ?
H10H C105 H10I 107.0 . . ?
H10J C105 H10K 108.4 . . ?
C104 C105 H10H 107.5 . . ?
C104 C105 H10I 107.5 . . ?
C104 C105 C106 119.2(7) . . ?
C106 C105 H10H 107.5 . . ?
C106 C105 H10I 107.5 . . ?
C120 C105 H10J 110.1 . . ?
C120 C105 H10K 110.1 . . ?
C121 C105 H10J 110.1 . . ?
C121 C105 H10K 110.1 . . ?
C121 C105 C120 108.2(10) . . ?
N6 C108 H10L 108.8 . . ?
N6 C108 H10M 108.8 . . ?
N6 C108 H10N 109.8 . . ?
N6 C108 H10O 109.8 . . ?
N6 C108 C1A 109.5(8) . . ?
H10L C108 H10M 107.7 . . ?
H10N C108 H10O 108.2 . . ?
C107 C108 N6 113.8(6) . . ?
C107 C108 H10L 108.8 . . ?
C107 C108 H10M 108.8 . . ?
C1A C108 H10N 109.8 . . ?
C1A C108 H10O 109.8 . . ?
N7 C109 H10P 108.6 . . ?
N7 C109 H10Q 108.6 . . ?
N7 C109 C110 114.5(4) . . ?
H10P C109 H10Q 107.6 . . ?
C110 C109 H10P 108.6 . . ?
C110 C109 H10Q 108.6 . . ?
C109 C110 H11A 108.5 . . ?
C109 C110 H11B 108.5 . . ?
H11A C110 H11B 107.5 . . ?
C111 C110 C109 115.2(5) . . ?
C111 C110 H11A 108.5 . . ?
C111 C110 H11B 108.5 . . ?
C110 C111 H11C 108.5 . . ?
C110 C111 H11D 108.5 . . ?
C110 C111 C112 114.9(5) . . ?
H11C C111 H11D 107.5 . . ?
C112 C111 H11C 108.5 . . ?
C112 C111 H11D 108.5 . . ?
C111 C112 H11E 108.9 . . ?
C111 C112 H11F 108.9 . . ?
H11E C112 H11F 107.7 . . ?
C113 C112 C111 113.3(5) . . ?
C113 C112 H11E 108.9 . . ?
C113 C112 H11F 108.9 . . ?
C112 C113 H11G 109.0 . . ?
C112 C113 H11H 109.0 . . ?
C112 C113 C114 113.1(5) . . ?
H11G C113 H11H 107.8 . . ?
C114 C113 H11G 109.0 . . ?
C114 C113 H11H 109.0 . . ?
C113 C114 H11I 108.3 . . ?
C113 C114 H11J 108.3 . . ?
H11I C114 H11J 107.4 . . ?
C115 C114 C113 115.8(4) . . ?
C115 C114 H11I 108.3 . . ?
C115 C114 H11J 108.3 . . ?
C114 C115 H11K 107.9 . . ?
C114 C115 H11L 107.9 . . ?
H11K C115 H11L 107.2 . . ?
C116 C115 C114 117.8(4) . . ?
C116 C115 H11K 107.9 . . ?
C116 C115 H11L 107.9 . . ?
N8 C116 C115 113.7(4) . . ?
N8 C116 H11M 108.8 . . ?
N8 C116 H11N 108.8 . . ?
C115 C116 H11M 108.8 . . ?
C115 C116 H11N 108.8 . . ?
H11M C116 H11N 107.7 . . ?
O13 C119 H11O 109.5 . . ?
O13 C119 H11P 109.5 . . ?
O13 C119 H11Q 109.5 . . ?
H11O C119 H11P 109.5 . . ?
H11O C119 H11Q 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
C101 C102 H10R 108.3 . . ?
C101 C102 H10S 108.3 . . ?
C101 C102 C103 116.1(6) . . ?
H10R C102 H10S 107.4 . . ?
C103 C102 H10R 108.3 . . ?
C103 C102 H10S 108.3 . . ?
C102 C103 H10T 108.2 . . ?
C102 C103 H10U 108.2 . . ?
H10T C103 H10U 107.4 . . ?
C104 C103 C102 116.2(6) . . ?
C104 C103 H10T 108.2 . . ?
C104 C103 H10U 108.2 . . ?
C105 C104 C103 111.8(6) . . ?
C105 C104 H10V 109.3 . . ?
C105 C104 H10W 109.3 . . ?
C103 C104 H10V 109.3 . . ?
C103 C104 H10W 109.3 . . ?
H10V C104 H10W 107.9 . . ?
C105 C106 H10X 107.4 . . ?
C105 C106 H10Y 107.4 . . ?
H10X C106 H10Y 106.9 . . ?
C107 C106 C105 119.8(7) . . ?
C107 C106 H10X 107.4 . . ?
C107 C106 H10Y 107.4 . . ?
C108 C107 C106 117.2(7) . . ?
C108 C107 H10Z 108.0 . . ?
C108 C107 H 108.0 . . ?
C106 C107 H10Z 108.0 . . ?
C106 C107 H 108.0 . . ?
H10Z C107 H 107.2 . . ?
C108 C1A H1AA 108.3 . . ?
C108 C1A H1AB 108.3 . . ?
C108 C1A C121 116.1(12) . . ?
H1AA C1A H1AB 107.4 . . ?
C121 C1A H1AA 108.3 . . ?
C121 C1A H1AB 108.3 . . ?
H1BA C1B H1BB 107.1 . . ?
C1C C1B H1BA 107.8 . . ?
C1C C1B H1BB 107.8 . . ?
C120 C1B H1BA 107.8 . . ?
C120 C1B H1BB 107.8 . . ?
C120 C1B C1C 118.0(17) . . ?
C101 C1C H1CA 108.9 . . ?
C101 C1C H1CB 108.9 . . ?
C1B C1C C101 113.3(15) . . ?
C1B C1C H1CA 108.9 . . ?
C1B C1C H1CB 108.9 . . ?
H1CA C1C H1CB 107.7 . . ?
C105 C120 H12A 108.3 . . ?
C105 C120 H12B 108.3 . . ?
C1B C120 C105 115.8(14) . . ?
C1B C120 H12A 108.3 . . ?
C1B C120 H12B 108.3 . . ?
H12A C120 H12B 107.4 . . ?
C105 C121 C1A 106.8(12) . . ?
C105 C121 H12C 110.4 . . ?
C105 C121 H12D 110.4 . . ?
C1A C121 H12C 110.4 . . ?
C1A C121 H12D 110.4 . . ?
H12C C121 H12D 108.6 . . ?
H9A O9 H9B 104.5 . . ?
H1 O10 HA 119.3 . . ?
C117 O11 H11 109.5 . . ?
O11 C117 H11R 109.5 . . ?
O11 C117 H11S 109.5 . . ?
O11 C117 H11T 109.5 . . ?
H11R C117 H11S 109.5 . . ?
H11R C117 H11T 109.5 . . ?
H11S C117 H11T 109.5 . . ?
C118 O12 H12 109.5 . . ?
O12 C118 H11U 109.5 . . ?
O12 C118 H11V 109.5 . . ?
O12 C118 H11W 109.5 . . ?
H11U C118 H11V 109.5 . . ?
H11U C118 H11W 109.5 . . ?
H11V C118 H11W 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C18 C19 C20 163.8(4) . . . . ?
O2 C18 C19 C24 -19.0(6) . . . . ?
O4 C32 C33 C34 163.7(5) . . . . ?
O4 C32 C33 C38 -15.4(8) . . . . ?
O6 C76 C77 C78 166.2(4) . . . . ?
O6 C76 C77 C82 -13.0(6) . . . . ?
O8 C90 C91 C92 162.4(5) . . . . ?
O8 C90 C91 C96 -15.8(7) . . . . ?
N1 C12 C14 C15 -162.1(4) . . . . ?
N1 C43 C44 C45 -64.2(8) . . . . ?
N2 C16 C17 C11 -161.2(4) . . . . ?
N2 C18 C19 C20 -17.1(6) . . . . ?
N2 C18 C19 C24 160.1(4) . . . . ?
N3 C26 C27 C23 -23.1(6) . . . . ?
N3 C26 C27 C28 157.6(4) . . . . ?
N3 C26 C31 C30 -163.5(4) . . . . ?
N3 C51 C52 C53 54.7(7) . . . . ?
N4 C29 C30 C31 156.3(4) . . . . ?
N4 C29 C30 C34 -21.7(6) . . . . ?
N4 C32 C33 C34 -16.5(7) . . . . ?
N4 C32 C33 C38 164.4(5) . . . . ?
N5 C70 C72 C73 -162.3(4) . . . . ?
N5 C101 C102 C103 -77.8(7) . . . . ?
N5 C101 C1C C1B 44(2) . . . . ?
N6 C74 C75 C69 -162.9(5) . . . . ?
N6 C76 C77 C78 -13.3(6) . . . . ?
N6 C76 C77 C82 167.4(4) . . . . ?
N6 C108 C107 C106 59.1(9) . . . . ?
N6 C108 C1A C121 -68.6(13) . . . . ?
N7 C84 C85 C81 -20.1(6) . . . . ?
N7 C84 C85 C86 159.6(4) . . . . ?
N7 C84 C89 C88 -165.1(4) . . . . ?
N7 C109 C110 C111 -70.2(6) . . . . ?
N8 C87 C88 C89 157.9(4) . . . . ?
N8 C87 C88 C92 -22.4(6) . . . . ?
N8 C90 C91 C92 -17.2(6) . . . . ?
N8 C90 C91 C96 164.6(4) . . . . ?
C1 C5 C6 C7 177.9(4) . . . . ?
C1 C5 C10 C9 -178.5(4) . . . . ?
C2 C1 C5 C6 70.1(6) . . . . ?
C2 C1 C5 C10 -109.5(6) . . . . ?
C3 C1 C5 C6 -49.2(6) . . . . ?
C3 C1 C5 C10 131.2(5) . . . . ?
C4 C1 C5 C6 -168.1(5) . . . . ?
C4 C1 C5 C10 12.3(7) . . . . ?
C5 C6 C7 C8 0.5(7) . . . . ?
C6 C5 C10 C9 1.9(7) . . . . ?
C6 C7 C8 C9 2.1(7) . . . . ?
C6 C7 C8 C13 -180.0(5) . . . . ?
C7 C8 C9 C10 -2.7(6) . . . . ?
C7 C8 C9 C11 -178.5(4) . . . . ?
C7 C8 C13 O1 -11.5(7) . . . . ?
C7 C8 C13 N1 168.9(4) . . . . ?
C8 C9 C10 C5 0.7(7) . . . . ?
C8 C9 C11 C12 12.6(6) . . . . ?
C8 C9 C11 C17 -164.5(4) . . . . ?
C9 C8 C13 O1 166.4(4) . . . . ?
C9 C8 C13 N1 -13.3(7) . . . . ?
C9 C11 C12 N1 -19.1(6) . . . . ?
C9 C11 C12 C14 163.1(4) . . . . ?
C9 C11 C17 C16 -179.6(4) . . . . ?
C10 C5 C6 C7 -2.5(7) . . . . ?
C10 C9 C11 C12 -163.1(4) . . . . ?
C10 C9 C11 C17 19.8(6) . . . . ?
C11 C9 C10 C5 176.3(4) . . . . ?
C11 C12 C14 C15 15.6(6) . . . . ?
C12 N1 C13 O1 -172.8(4) . . . . ?
C12 N1 C13 C8 6.9(6) . . . . ?
C12 N1 C43 C44 85.9(6) . . . . ?
C12 C11 C17 C16 3.3(6) . . . . ?
C12 C14 C15 C16 4.8(6) . . . . ?
C12 C14 C15 C20 -175.2(4) . . . . ?
C13 N1 C12 C11 9.2(6) . . . . ?
C13 N1 C12 C14 -173.1(4) . . . . ?
C13 N1 C43 C44 -77.7(7) . . . . ?
C13 C8 C9 C10 179.5(4) . . . . ?
C13 C8 C9 C11 3.6(6) . . . . ?
C14 C15 C16 N2 157.3(4) . . . . ?
C14 C15 C16 C17 -20.8(6) . . . . ?
C14 C15 C20 C19 -166.4(4) . . . . ?
C14 C15 C20 C21 21.0(6) . . . . ?
C15 C16 C17 C11 16.9(6) . . . . ?
C15 C20 C21 C22 167.9(4) . . . . ?
C16 N2 C18 O2 -172.8(4) . . . . ?
C16 N2 C18 C19 8.1(6) . . . . ?
C16 N2 C50 C49 81.8(5) . . . . ?
C16 C15 C20 C19 13.6(6) . . . . ?
C16 C15 C20 C21 -159.0(4) . . . . ?
C17 C11 C12 N1 158.1(4) . . . . ?
C17 C11 C12 C14 -19.7(6) . . . . ?
C18 N2 C16 C15 11.7(6) . . . . ?
C18 N2 C16 C17 -170.3(4) . . . . ?
C18 N2 C50 C49 -85.4(5) . . . . ?
C18 C19 C20 C15 6.1(6) . . . . ?
C18 C19 C20 C21 179.0(4) . . . . ?
C18 C19 C24 C23 -175.3(4) . . . . ?
C19 C20 C21 C22 -4.6(6) . . . . ?
C20 C15 C16 N2 -22.8(6) . . . . ?
C20 C15 C16 C17 159.1(4) . . . . ?
C20 C19 C24 C23 1.9(6) . . . . ?
C20 C21 C22 C23 3.6(6) . . . . ?
C20 C21 C22 C25 -176.0(4) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C21 C22 C23 C27 -172.3(4) . . . . ?
C21 C22 C25 O3 -14.5(6) . . . . ?
C21 C22 C25 N3 167.3(4) . . . . ?
C22 C23 C24 C19 -2.9(6) . . . . ?
C22 C23 C27 C26 10.4(6) . . . . ?
C22 C23 C27 C28 -170.4(4) . . . . ?
C23 C22 C25 O3 165.9(4) . . . . ?
C23 C22 C25 N3 -12.2(6) . . . . ?
C23 C27 C28 C29 -174.9(4) . . . . ?
C24 C19 C20 C15 -171.1(4) . . . . ?
C24 C19 C20 C21 1.9(6) . . . . ?
C24 C23 C27 C26 -162.0(4) . . . . ?
C24 C23 C27 C28 17.3(6) . . . . ?
C25 N3 C26 C27 18.5(6) . . . . ?
C25 N3 C26 C31 -163.5(4) . . . . ?
C25 N3 C51 C52 -110.1(5) . . . . ?
C25 C22 C23 C24 179.8(4) . . . . ?
C25 C22 C23 C27 7.2(6) . . . . ?
C26 N3 C25 O3 -178.6(4) . . . . ?
C26 N3 C25 C22 -0.5(6) . . . . ?
C26 N3 C51 C52 56.6(6) . . . . ?
C26 C27 C28 C29 4.3(6) . . . . ?
C27 C23 C24 C19 169.4(4) . . . . ?
C27 C26 C31 C30 14.5(7) . . . . ?
C27 C28 C29 N4 -161.9(4) . . . . ?
C27 C28 C29 C30 17.3(6) . . . . ?
C28 C29 C30 C31 -22.9(6) . . . . ?
C28 C29 C30 C34 159.1(4) . . . . ?
C29 N4 C32 O4 -168.1(4) . . . . ?
C29 N4 C32 C33 12.1(7) . . . . ?
C29 N4 C58 C57 76.6(5) . . . . ?
C29 C30 C31 C26 7.2(6) . . . . ?
C29 C30 C34 C33 16.9(6) . . . . ?
C29 C30 C34 C35 -159.8(4) . . . . ?
C30 C34 C35 C36 175.1(5) . . . . ?
C31 C26 C27 C23 158.9(4) . . . . ?
C31 C26 C27 C28 -20.4(6) . . . . ?
C31 C30 C34 C33 -160.9(5) . . . . ?
C31 C30 C34 C35 22.4(7) . . . . ?
C32 N4 C29 C28 -174.0(4) . . . . ?
C32 N4 C29 C30 6.8(7) . . . . ?
C32 N4 C58 C57 -85.9(5) . . . . ?
C32 C33 C34 C30 2.2(7) . . . . ?
C32 C33 C34 C35 178.9(4) . . . . ?
C32 C33 C38 C37 -177.5(5) . . . . ?
C33 C34 C35 C36 -1.5(7) . . . . ?
C34 C30 C31 C26 -175.0(4) . . . . ?
C34 C33 C38 C37 3.4(8) . . . . ?
C34 C35 C36 C37 3.7(7) . . . . ?
C34 C35 C36 C39 -175.2(4) . . . . ?
C35 C36 C37 C38 -2.3(8) . . . . ?
C35 C36 C39 C40 -60.7(6) . . . . ?
C35 C36 C39 C41 59.0(6) . . . . ?
C35 C36 C39 C42 -179.2(5) . . . . ?
C36 C37 C38 C33 -1.2(8) . . . . ?
C37 C36 C39 C40 120.6(6) . . . . ?
C37 C36 C39 C41 -119.7(6) . . . . ?
C37 C36 C39 C42 2.1(7) . . . . ?
C38 C33 C34 C30 -178.8(5) . . . . ?
C38 C33 C34 C35 -2.0(7) . . . . ?
C39 C36 C37 C38 176.4(5) . . . . ?
C43 N1 C12 C11 -153.6(4) . . . . ?
C43 N1 C12 C14 24.2(6) . . . . ?
C43 N1 C13 O1 -9.6(7) . . . . ?
C43 N1 C13 C8 170.0(4) . . . . ?
C43 C44 C45 C46 91.9(8) . . . . ?
C44 C45 C46 C47 -162.4(6) . . . . ?
C45 C46 C47 C48 165.7(5) . . . . ?
C46 C47 C48 C49 -162.8(5) . . . . ?
C47 C48 C49 C50 89.9(6) . . . . ?
C48 C49 C50 N2 -67.0(6) . . . . ?
C50 N2 C16 C15 -154.7(4) . . . . ?
C50 N2 C16 C17 23.4(6) . . . . ?
C50 N2 C18 O2 -5.9(6) . . . . ?
C50 N2 C18 C19 175.0(4) . . . . ?
C51 N3 C25 O3 -12.6(7) . . . . ?
C51 N3 C25 C22 165.5(4) . . . . ?
C51 N3 C26 C27 -147.7(4) . . . . ?
C51 N3 C26 C31 30.3(6) . . . . ?
C51 C52 C53 C54 -87.5(7) . . . . ?
C52 C53 C54 C55 -53.6(7) . . . . ?
C53 C54 C55 C56 -172.5(5) . . . . ?
C54 C55 C56 C57 -167.4(5) . . . . ?
C55 C56 C57 C58 93.0(7) . . . . ?
C56 C57 C58 N4 -75.7(6) . . . . ?
C58 N4 C29 C28 24.6(6) . . . . ?
C58 N4 C29 C30 -154.6(4) . . . . ?
C58 N4 C32 O4 -6.2(7) . . . . ?
C58 N4 C32 C33 174.1(4) . . . . ?
C59 C63 C64 C65 -177.6(6) . . . . ?
C59 C63 C68 C67 178.9(5) . . . . ?
C60 C59 C63 C64 -114.8(7) . . . . ?
C60 C59 C63 C68 65.5(7) . . . . ?
C61 C59 C63 C64 4.9(9) . . . . ?
C61 C59 C63 C68 -174.8(7) . . . . ?
C62 C59 C63 C64 125.4(7) . . . . ?
C62 C59 C63 C68 -54.3(8) . . . . ?
C63 C64 C65 C66 -1.8(9) . . . . ?
C64 C63 C68 C67 -0.9(8) . . . . ?
C64 C65 C66 C67 0.1(8) . . . . ?
C64 C65 C66 C71 177.0(5) . . . . ?
C65 C66 C67 C68 1.1(7) . . . . ?
C65 C66 C67 C69 -175.2(5) . . . . ?
C65 C66 C71 O5 -12.5(8) . . . . ?
C65 C66 C71 N5 167.1(5) . . . . ?
C66 C67 C68 C63 -0.7(8) . . . . ?
C66 C67 C69 C70 10.9(7) . . . . ?
C66 C67 C69 C75 -167.9(5) . . . . ?
C67 C66 C71 O5 164.2(5) . . . . ?
C67 C66 C71 N5 -16.2(7) . . . . ?
C67 C69 C70 N5 -22.4(7) . . . . ?
C67 C69 C70 C72 159.3(4) . . . . ?
C67 C69 C75 C74 -174.5(5) . . . . ?
C68 C63 C64 C65 2.2(9) . . . . ?
C68 C67 C69 C70 -165.2(5) . . . . ?
C68 C67 C69 C75 15.9(8) . . . . ?
C69 C67 C68 C63 175.3(5) . . . . ?
C69 C70 C72 C73 16.0(7) . . . . ?
C70 N5 C71 O5 -175.4(5) . . . . ?
C70 N5 C71 C66 5.0(7) . . . . ?
C70 N5 C101 C102 77.8(6) . . . . ?
C70 N5 C101 C1C 42.7(12) . . . . ?
C70 C69 C75 C74 6.7(7) . . . . ?
C70 C72 C73 C74 4.7(7) . . . . ?
C70 C72 C73 C78 -176.4(4) . . . . ?
C71 N5 C70 C69 14.1(7) . . . . ?
C71 N5 C70 C72 -167.6(4) . . . . ?
C71 N5 C101 C102 -86.1(6) . . . . ?
C71 N5 C101 C1C -121.2(11) . . . . ?
C71 C66 C67 C68 -175.6(5) . . . . ?
C71 C66 C67 C69 8.1(7) . . . . ?
C72 C73 C74 N6 157.2(4) . . . . ?
C72 C73 C74 C75 -19.8(6) . . . . ?
C72 C73 C78 C77 -166.0(4) . . . . ?
C72 C73 C78 C79 19.9(7) . . . . ?
C73 C74 C75 C69 14.0(7) . . . . ?
C73 C78 C79 C80 173.2(4) . . . . ?
C74 N6 C76 O6 -174.9(4) . . . . ?
C74 N6 C76 C77 4.6(6) . . . . ?
C74 N6 C108 C107 53.6(7) . . . . ?
C74 N6 C108 C1A 92.5(8) . . . . ?
C74 C73 C78 C77 12.9(6) . . . . ?
C74 C73 C78 C79 -161.2(4) . . . . ?
C75 C69 C70 N5 156.5(4) . . . . ?
C75 C69 C70 C72 -21.8(7) . . . . ?
C76 N6 C74 C73 13.0(7) . . . . ?
C76 N6 C74 C75 -170.1(5) . . . . ?
C76 N6 C108 C107 -112.8(6) . . . . ?
C76 N6 C108 C1A -73.9(8) . . . . ?
C76 C77 C78 C73 4.4(6) . . . . ?
C76 C77 C78 C79 178.8(4) . . . . ?
C76 C77 C82 C81 -177.6(4) . . . . ?
C77 C78 C79 C80 -0.9(6) . . . . ?
C78 C73 C74 N6 -21.8(6) . . . . ?
C78 C73 C74 C75 161.2(4) . . . . ?
C78 C77 C82 C81 3.2(6) . . . . ?
C78 C79 C80 C81 2.6(6) . . . . ?
C78 C79 C80 C83 -177.8(4) . . . . ?
C79 C80 C81 C82 -1.5(6) . . . . ?
C79 C80 C81 C85 -174.1(4) . . . . ?
C79 C80 C83 O7 -11.7(6) . . . . ?
C79 C80 C83 N7 167.7(4) . . . . ?
C80 C81 C82 C77 -1.5(6) . . . . ?
C80 C81 C85 C84 9.9(6) . . . . ?
C80 C81 C85 C86 -169.7(4) . . . . ?
C81 C80 C83 O7 167.8(4) . . . . ?
C81 C80 C83 N7 -12.8(6) . . . . ?
C81 C85 C86 C87 -175.3(4) . . . . ?
C82 C77 C78 C73 -176.4(4) . . . . ?
C82 C77 C78 C79 -1.9(6) . . . . ?
C82 C81 C85 C84 -162.5(4) . . . . ?
C82 C81 C85 C86 17.9(6) . . . . ?
C83 N7 C84 C85 13.9(6) . . . . ?
C83 N7 C84 C89 -166.8(4) . . . . ?
C83 N7 C109 C110 -81.7(5) . . . . ?
C83 C80 C81 C82 179.0(4) . . . . ?
C83 C80 C81 C85 6.4(6) . . . . ?
C84 N7 C83 O7 -178.0(4) . . . . ?
C84 N7 C83 C80 2.6(6) . . . . ?
C84 N7 C109 C110 85.3(5) . . . . ?
C84 C85 C86 C87 5.1(6) . . . . ?
C85 C81 C82 C77 170.9(4) . . . . ?
C85 C84 C89 C88 14.2(6) . . . . ?
C85 C86 C87 N8 -163.4(4) . . . . ?
C85 C86 C87 C88 15.1(6) . . . . ?
C86 C87 C88 C89 -20.6(6) . . . . ?
C86 C87 C88 C92 159.1(4) . . . . ?
C87 N8 C90 O8 -172.0(4) . . . . ?
C87 N8 C90 C91 7.6(6) . . . . ?
C87 N8 C116 C115 79.5(5) . . . . ?
C87 C88 C89 C84 6.0(6) . . . . ?
C87 C88 C92 C91 12.6(6) . . . . ?
C87 C88 C92 C93 -161.6(4) . . . . ?
C88 C92 C93 C94 173.9(4) . . . . ?
C89 C84 C85 C81 160.7(4) . . . . ?
C89 C84 C85 C86 -19.7(6) . . . . ?
C89 C88 C92 C91 -167.7(4) . . . . ?
C89 C88 C92 C93 18.1(7) . . . . ?
C90 N8 C87 C86 -169.4(4) . . . . ?
C90 N8 C87 C88 12.1(6) . . . . ?
C90 N8 C116 C115 -87.2(5) . . . . ?
C90 C91 C92 C88 7.0(6) . . . . ?
C90 C91 C92 C93 -178.6(4) . . . . ?
C90 C91 C96 C95 179.1(5) . . . . ?
C91 C92 C93 C94 -0.3(7) . . . . ?
C92 C88 C89 C84 -173.7(4) . . . . ?
C92 C91 C96 C95 0.8(7) . . . . ?
C92 C93 C94 C95 0.6(7) . . . . ?
C92 C93 C94 C97 -176.5(4) . . . . ?
C93 C94 C95 C96 -0.1(7) . . . . ?
C93 C94 C97 C98 -174.5(5) . . . . ?
C93 C94 C97 C99 -53.3(6) . . . . ?
C93 C94 C97 C100 66.2(6) . . . . ?
C94 C95 C96 C91 -0.6(8) . . . . ?
C95 C94 C97 C98 8.6(7) . . . . ?
C95 C94 C97 C99 129.8(5) . . . . ?
C95 C94 C97 C100 -110.7(5) . . . . ?
C96 C91 C92 C88 -174.8(4) . . . . ?
C96 C91 C92 C93 -0.3(7) . . . . ?
C97 C94 C95 C96 176.9(5) . . . . ?
C101 N5 C70 C69 -149.5(5) . . . . ?
C101 N5 C70 C72 28.8(6) . . . . ?
C101 N5 C71 O5 -11.7(7) . . . . ?
C101 N5 C71 C66 168.7(4) . . . . ?
C101 C102 C103 C104 97.8(8) . . . . ?
C105 C106 C107 C108 -87.7(11) . . . . ?
C108 N6 C74 C73 -152.6(5) . . . . ?
C108 N6 C74 C75 24.3(7) . . . . ?
C108 N6 C76 O6 -9.1(7) . . . . ?
C108 N6 C76 C77 170.4(4) . . . . ?
C108 C1A C121 C105 93.7(15) . . . . ?
C109 N7 C83 O7 -11.4(6) . . . . ?
C109 N7 C83 C80 169.2(4) . . . . ?
C109 N7 C84 C85 -152.3(4) . . . . ?
C109 N7 C84 C89 26.9(6) . . . . ?
C109 C110 C111 C112 90.8(6) . . . . ?
C110 C111 C112 C113 -158.7(5) . . . . ?
C111 C112 C113 C114 170.8(5) . . . . ?
C112 C113 C114 C115 -165.1(4) . . . . ?
C113 C114 C115 C116 92.7(6) . . . . ?
C114 C115 C116 N8 -66.3(6) . . . . ?
C116 N8 C87 C86 24.5(6) . . . . ?
C116 N8 C87 C88 -154.0(4) . . . . ?
C116 N8 C90 O8 -5.6(7) . . . . ?
C116 N8 C90 C91 174.0(4) . . . . ?
C102 C103 C104 C105 -173.9(6) . . . . ?
C104 C105 C106 C107 -53.0(11) . . . . ?
C106 C105 C104 C103 -178.6(6) . . . . ?
C1C C1B C120 C105 87(2) . . . . ?
C120 C105 C121 C1A 170.1(11) . . . . ?
C120 C1B C1C C101 -158.4(16) . . . . ?
C121 C105 C120 C1B 84.3(17) . . . . ?

_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_230505_j2_zwj_0m
_database_code_depnum_ccdc_archive 'CCDC 2354661'
loop_
_audit_author_name
_audit_author_address
'Ke Jin'
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_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         'C102 H102 Br4 N10 O8, 2(C H4 O)'
_chemical_formula_sum            'C104 H110 Br4 N10 O10'
_chemical_formula_weight         1979.65
_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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   15.9913(15)
_cell_length_b                   19.7892(19)
_cell_length_c                   21.961(2)
_cell_angle_alpha                112.136(4)
_cell_angle_beta                 107.694(4)
_cell_angle_gamma                95.621(4)
_cell_volume                     5952.6(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      49.928
_cell_measurement_theta_min      2.160
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.8387.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            141007
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.052
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      170.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                32303
_reflns_number_total             52897
_reflns_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 11809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.093(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2311
_refine_ls_number_reflns         52897
_refine_ls_number_restraints     1871
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C37-C7FA
 2.55 with sigma of 0.01
 C06I-C7FA
 2.65 with sigma of 0.01
 C47-C37
 2.65 with sigma of 0.01
 C99-C7FA
 1.45 with sigma of 0.01
 C6FA-C47
 1.55 with sigma of 0.01
 C6FA-C37
 1.55 with sigma of 0.01
 C99-C37
 1.55 with sigma of 0.01
 C4FA-C3FA
 1.55 with sigma of 0.01
 C43-C06I
 1.55 with sigma of 0.01
 C8EA-C7EA \\sim C9EA-C8EA \\sim C7EA-C05B \\sim C6EA-C05B \\sim C6EA-C5EA
\\sim C5EA-C4EA \\sim C4EA-
 C2DA
 with sigma of 0.02
3. Rigid bond restraints
 C6DA, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C06I, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within -2.3A with sigma of 0.01 and
sigma for terminal atoms of 0.02
5.a Riding coordinates:
 N053(H053), N12(H12), O4(H4), O2AA(H2AA)
5.b Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B), C018(H01C,H01D), C03D(H03A,H03B), C03H(H03L,H03M), C03J(H03O,
 H03P), C03T(H03D,H03E), C03V(H03F,H03G), C03W(H03H,H03I), C03Y(H03J,H03K),
 C044(H04G,H04H), C04F(H04A,H04B), C04G(H04C,H04D), C04K(H04I,H04K), C04L(H04L,
 H04M), C04R(H04E,H04F), C04S(H04N,H04O), C04Y(H04Q,H04R), C054(H05G,H05H),
 C056(H05A,H05B), C05B(H05I,H05J), C05E(H05K,H05L), C05J(H05C,H05D), C05K(H05M,
 H05N), C05N(H05O,H05P), C05U(H05R,H05S), C05W(H05E,H05F), C060(H06A,H06B),
 C064(H06I,H06J), C065(H06C,H06D), C06D(H06E,H06F), C06E(H06K,H06L), C06I(H06G,
 H06H), C22(H22A,H22B), C4(H4A,H4B), C23(H23A,H23B), C28(H28A,H28B), C5AA(H5AA,
 H5AB), C7AA(H7AA,H7AB), C5BA(H5BA,H5BB), C11(H11A,H11B), C6AA(H6AA,H6AB),
 C8AA(H8AA,H8AB), C7BA(H7BA,H7BB), C19(H19A,H19B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C29(H29A,H29B), C2BA(H2BA,H2BB), C0CA(H0CA,H0CB),
 C1CA(H1CA,H1CB), C9BA(H9BA,H9BB), C20(H20A,H20B), C1DA(H1DA,H1DB), C9CA(H9CA,
 H9CB), C4DA(H4DA,H4DB), C3DA(H3DA,H3DB), C9DA(H9DA,H9DB), C5DA(H5DA,H5DB),
 C7DA(H7DA,H7DB), C2DA(H2DA,H2DB), C0EA(H0EA,H0EB), C1EA(H1EA,H1EB), C3EA(H3EA,
 H3EB), C7EA(H7EA,H7EB), C9EA(H9EA,H9EB), C5EA(H5EA,H5EB), C8EA(H8EA,H8EB),
 C6EA(H6EA,H6EB), C4EA(H4EA,H4EB), C43(H43A,H43B), C47(H47A,H47B), C3FA(H3FA,
 H3FB), C4FA(H4FA,H4FB), C36(H36A,H36B), C40(H40A,H40B), C7FA(H7FA,H7FB),
 C6FA(H6FA,H6FB), C37(H37A,H37B), C99(H99A,H99B)
5.c Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00Z(H00Z), C012(H012), C019(H019), C01B(H01E), C01H(H01H),
 C01J(H01J), C020(H020), C029(H029), C02C(H02C), C02F(H02F), C02H(H02H),
 C02I(H02I), C02V(H02V), C02X(H02X), C033(H033), C03C(H03C), C03I(H03N),
 C03N(H03Q), C03R(H03R), C03X(H03X), C048(H048), C04J(H04J), C04P(H04P),
 C04U(H04U), N058(H058), C05P(H05Q), C16(H16), C8(H8), C2EA(H2EA), C6DA(H6DA),
 C30(H30), C6(H6), C7(H7), C10(H10), C18(H18), C0BA(H0BA), C9AA(H9AA),
 C4CA(H4CA), C2CA(H2CA), C6CA(H6CA), N0DA(H0DA)
5.d Idealised Me refined as rotating group:
 C0DA(H0DB,H0DC,H0DD), C1FA(H1FA,H1FB,H1FC), C2FA(H2FA,H2FB,H2FC), C5FA(H5FA,
 H5FB,H5FC)
5.e Idealised tetrahedral OH refined as rotating group:
 O0AA(H0AA), O4AA(H4AA)
;
_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
Br02 Br 1.05154(5) 0.62810(4) 0.73003(4) 0.0771(2) Uani 1 1 d . U . . .
Br03 Br 1.32129(6) 0.95525(6) 0.96038(5) 0.1061(4) Uani 1 1 d . U . . .
Br04 Br -0.49048(6) 0.42825(9) 0.00825(6) 0.1231(5) Uani 1 1 d . U . . .
Br05 Br 1.06001(11) 0.93010(8) 1.41716(8) 0.1313(5) Uani 1 1 d . U . . .
Br06 Br -0.25000(11) 0.06169(9) -0.42654(7) 0.1308(5) Uani 1 1 d . U . . .
Br07 Br 0.68760(11) 0.79613(10) 1.13870(7) 0.1354(5) Uani 1 1 d . U . . .
Br08 Br 0.13304(11) 0.22850(9) -0.15608(7) 0.1360(5) Uani 1 1 d . U . . .
O009 O 0.8785(3) 0.7912(3) 1.0098(2) 0.0644(11) Uani 1 1 d . U . . .
O00A O -0.0727(3) 0.4729(2) 0.2765(2) 0.0563(10) Uani 1 1 d . U . . .
N00B N 0.0636(3) 0.5001(2) 0.3643(2) 0.0451(10) Uani 1 1 d . U . . .
C00C C 0.4869(4) 0.7579(4) 0.6329(3) 0.0559(14) Uani 1 1 d . U . . .
O00D O 0.8881(3) 0.7312(3) 0.7148(2) 0.0594(10) Uani 1 1 d . U . . .
O00E O 0.0556(4) 0.1157(3) 0.2088(2) 0.0780(15) Uani 1 1 d . U . . .
O00F O -0.0557(4) 0.2690(3) -0.0205(2) 0.0745(13) Uani 1 1 d . U . . .
O00G O 0.4118(4) 0.4389(3) 0.6455(3) 0.0831(16) Uani 1 1 d . U . . .
N00H N 1.1421(4) 0.7567(3) 1.0459(3) 0.0581(12) Uani 1 1 d . U . . .
O00J O 1.0251(4) 0.6627(3) 1.2947(2) 0.0722(12) Uani 1 1 d . U . . .
N00K N 0.7652(4) 0.7422(3) 0.9020(3) 0.0571(12) Uani 1 1 d . U . . .
N00L N -0.0387(4) 0.1041(3) 0.1019(2) 0.0560(12) Uani 1 1 d . U . . .
O00M O 0.3956(4) 0.3063(3) 0.3629(3) 0.0931(19) Uani 1 1 d . U . . .
O00N O 0.3938(3) 0.6788(3) 0.3782(3) 0.0783(15) Uani 1 1 d . U . . .
N00O N 0.7540(3) 0.6623(3) 0.6291(2) 0.0493(11) Uani 1 1 d . U . . .
N00Q N 0.5656(3) 0.8024(3) 0.6839(3) 0.0525(11) Uani 1 1 d . U . . .
N00R N 0.3062(4) 0.4089(3) 0.5369(3) 0.0567(12) Uani 1 1 d . U . . .
N00S N -0.3244(4) 0.1780(3) -0.0488(3) 0.0615(13) Uani 1 1 d . U . . .
C00U C 0.8778(4) 0.6505(3) 0.7943(3) 0.0446(12) Uani 1 1 d . U . . .
H00U H 0.923762 0.695640 0.816541 0.054 Uiso 1 1 calc R . . . .
O00V O -0.4427(4) 0.1438(3) -0.1523(3) 0.0925(19) Uani 1 1 d . U . . .
C00W C 0.5156(4) 0.6543(3) 0.6713(3) 0.0464(12) Uani 1 1 d . U . . .
C00X C 0.3594(4) 0.5540(3) 0.3659(3) 0.0495(13) Uani 1 1 d . U . . .
N00Y N 0.8578(4) 0.5126(3) 0.8980(2) 0.0615(13) Uani 1 1 d . U . . .
C00Z C 0.4851(4) 0.5806(3) 0.6604(3) 0.0505(13) Uani 1 1 d . U . . .
H00Z H 0.518087 0.562571 0.692494 0.061 Uiso 1 1 calc R . . . .
C012 C 0.3861(4) 0.6309(3) 0.5655(3) 0.0444(12) Uani 1 1 d . U . . .
H012 H 0.353816 0.647815 0.532197 0.053 Uiso 1 1 calc R . . . .
C013 C 0.4634(4) 0.6801(3) 0.6232(3) 0.0463(12) Uani 1 1 d . U . . .
C014 C 0.8504(4) 0.7874(3) 0.9503(3) 0.0528(14) Uani 1 1 d . U . . .
O015 O -0.1976(4) 0.6069(3) 0.1360(4) 0.0901(17) Uani 1 1 d . U . . .
C016 C 0.6775(4) 0.5994(3) 0.5977(2) 0.0445(12) Uani 1 1 d . U . . .
C017 C 0.7080(5) 0.7067(4) 0.9273(3) 0.0665(18) Uani 1 1 d . U . . .
H01A H 0.746282 0.690813 0.961720 0.080 Uiso 1 1 calc R . . . .
H01B H 0.665005 0.660988 0.886922 0.080 Uiso 1 1 calc R . . . .
C018 C 0.0469(4) 0.5732(3) 0.4053(3) 0.0534(14) Uani 1 1 d . U . . .
H01C H 0.013654 0.592755 0.372090 0.064 Uiso 1 1 calc R . . . .
H01D H 0.105599 0.609904 0.436683 0.064 Uiso 1 1 calc R . . . .
C019 C 0.4359(4) 0.5672(3) 0.4228(2) 0.0419(11) Uani 1 1 d . U . . .
H019 H 0.472504 0.616841 0.451497 0.050 Uiso 1 1 calc R . . . .
C01B C 0.6043(4) 0.5913(3) 0.5411(3) 0.0457(12) Uani 1 1 d . U . . .
H01E H 0.596233 0.632664 0.529893 0.055 Uiso 1 1 calc R . . . .
C01D C 0.6271(4) 0.7757(3) 0.7269(3) 0.0472(12) Uani 1 1 d . U . . .
C01E C -0.1819(5) -0.0286(4) -0.2908(3) 0.0635(16) Uani 1 1 d . U . . .
C01F C 0.4082(4) 0.5334(3) 0.6039(3) 0.0479(13) Uani 1 1 d . U . . .
C01G C 1.0544(4) 0.7171(3) 1.1263(3) 0.0484(12) Uani 1 1 d . U . . .
C01H C -0.1899(4) 0.2178(3) 0.0572(3) 0.0527(14) Uani 1 1 d . U . . .
H01H H -0.211760 0.258634 0.081291 0.063 Uiso 1 1 calc R . . . .
O01I O 1.2656(3) 0.8240(4) 1.1469(3) 0.0865(16) Uani 1 1 d . U . . .
C01J C 0.3297(4) 0.4222(3) 0.3358(3) 0.0495(13) Uani 1 1 d . U . . .
H01J H 0.293977 0.372314 0.306457 0.059 Uiso 1 1 calc R . . . .
C01K C 0.4081(4) 0.4360(4) 0.3940(3) 0.0538(14) Uani 1 1 d . U . . .
C01L C 1.0491(5) 0.7440(4) 1.2423(3) 0.0611(15) Uani 1 1 d . U . . .
C01M C 1.0085(5) 0.7182(4) 1.2864(3) 0.0617(16) Uani 1 1 d . U . . .
C01N C -0.2363(4) 0.1730(3) -0.0160(3) 0.0526(13) Uani 1 1 d . U . . .
C01O C 0.9056(4) 0.8298(3) 0.9275(3) 0.0531(14) Uani 1 1 d . U . . .
O01P O 1.0317(4) 0.9971(4) 0.8377(4) 0.0881(16) Uani 1 1 d . U . . .
C01Q C 0.8051(4) 0.5387(3) 0.7951(3) 0.0528(13) Uani 1 1 d . U . . .
C01R C 0.3042(4) 0.4804(3) 0.3209(3) 0.0453(12) Uani 1 1 d . U . . .
C01S C 0.1373(4) 0.3979(3) 0.3732(3) 0.0434(12) Uani 1 1 d . U . . .
C01U C 0.7480(4) 0.5613(3) 0.6922(3) 0.0516(13) Uani 1 1 d . U . . .
C01V C -0.1816(4) 0.4812(4) 0.1002(3) 0.0607(15) Uani 1 1 d . U . . .
C01W C 0.2774(4) 0.5048(3) 0.4954(3) 0.0438(11) Uani 1 1 d . U . . .
C01X C 0.8134(4) 0.6282(3) 0.7258(3) 0.0446(12) Uani 1 1 d . U . . .
C01Y C 1.0558(4) 0.7085(3) 1.0128(3) 0.0496(13) Uani 1 1 d . U . . .
C01Z C 0.0945(4) 0.3963(4) 0.1538(3) 0.0580(15) Uani 1 1 d . U . . .
C020 C 0.1950(4) 0.3754(3) 0.4195(3) 0.0463(12) Uani 1 1 d . U . . .
H020 H 0.189904 0.323457 0.407969 0.056 Uiso 1 1 calc R . . . .
C021 C -0.0575(4) 0.2523(3) 0.1687(3) 0.0454(12) Uani 1 1 d . U . . .
O023 O 0.7609(5) 0.4191(3) 0.7918(2) 0.096(2) Uani 1 1 d . U . . .
C024 C 0.6790(4) 0.5438(3) 0.6229(3) 0.0487(13) Uani 1 1 d . U . . .
C025 C 0.5569(4) 0.4596(3) 0.5150(3) 0.0563(15) Uani 1 1 d . U . . .
C026 C 0.0095(4) 0.2264(3) 0.2054(3) 0.0507(13) Uani 1 1 d . U . . .
C027 C 0.7692(4) 0.7999(3) 0.8209(3) 0.0472(12) Uani 1 1 d . U . . .
C028 C 0.0551(4) 0.4581(4) 0.1657(3) 0.0527(13) Uani 1 1 d . U . . .
C029 C -0.1251(4) 0.0977(3) -0.0128(3) 0.0506(13) Uani 1 1 d . U . . .
H029 H -0.101499 0.057248 -0.035390 0.061 Uiso 1 1 calc R . . . .
C02C C 0.1071(4) 0.5271(4) 0.2156(3) 0.0519(13) Uani 1 1 d . U . . .
H02C H 0.083269 0.570230 0.220868 0.062 Uiso 1 1 calc R . . . .
C02E C 1.1290(5) 0.7215(5) 0.7937(4) 0.0702(18) Uani 1 1 d . U . . .
C02F C -0.0889(4) 0.4987(4) 0.1402(3) 0.0572(14) Uani 1 1 d . U . . .
H02F H -0.060939 0.545824 0.180145 0.069 Uiso 1 1 calc R . . . .
C02H C 0.0704(4) 0.2713(3) 0.2713(3) 0.0515(13) Uani 1 1 d . U . . .
H02H H 0.115107 0.251556 0.294261 0.062 Uiso 1 1 calc R . . . .
C02I C 0.6208(4) 0.4749(3) 0.5800(3) 0.0558(14) Uani 1 1 d . U . . .
H02I H 0.624415 0.436076 0.595455 0.067 Uiso 1 1 calc R . . . .
C02J C 0.5975(4) 0.7062(3) 0.7265(3) 0.0541(14) Uani 1 1 d . U . . .
C02K C -0.1125(4) 0.2027(3) 0.0943(3) 0.0530(13) Uani 1 1 d . U . . .
C02L C -0.0385(4) 0.4477(4) 0.1216(3) 0.0571(15) Uani 1 1 d . U . . .
C02N C 0.2236(4) 0.4700(4) 0.2617(3) 0.0492(12) Uani 1 1 d . U . . .
C02O C 0.8619(4) 0.8395(3) 0.8634(3) 0.0489(13) Uani 1 1 d . U . . .
N02P N 1.1330(4) 0.9247(3) 0.8436(3) 0.0672(14) Uani 1 1 d . U . . .
C02Q C -0.2185(5) 0.0247(3) -0.2428(3) 0.0581(15) Uani 1 1 d . U . . .
C02R C 0.8723(4) 0.6053(3) 0.8279(3) 0.0515(13) Uani 1 1 d . U . . .
O02S O -0.1931(4) -0.0946(3) -0.3003(2) 0.0719(13) Uani 1 1 d . U . . .
C02T C 0.1966(4) 0.5350(4) 0.2597(3) 0.0522(13) Uani 1 1 d . U . . .
C02U C -0.3650(5) 0.1427(4) -0.1229(3) 0.0670(18) Uani 1 1 d . U . . .
C02V C 0.7425(5) 0.5158(3) 0.7271(3) 0.0550(14) Uani 1 1 d . U . . .
H02V H 0.697094 0.470293 0.704783 0.066 Uiso 1 1 calc R . . . .
N02W N -0.3064(4) 0.5238(4) 0.1341(4) 0.0765(16) Uani 1 1 d . U . . .
C02X C 1.0057(4) 0.6875(3) 0.9403(3) 0.0501(13) Uani 1 1 d . U . . .
H02X H 1.023740 0.714936 0.917104 0.060 Uiso 1 1 calc R . . . .
N02Y N 0.0544(4) 0.3296(3) 0.0882(2) 0.0573(12) Uani 1 1 d . U . . .
C031 C -0.1938(4) 0.1191(3) -0.0521(3) 0.0512(13) Uani 1 1 d . U . . .
C032 C -0.0908(4) 0.1375(3) 0.0621(3) 0.0512(13) Uani 1 1 d . U . . .
C033 C -0.0616(4) 0.3256(3) 0.2023(3) 0.0468(12) Uani 1 1 d . U . . .
H033 H -0.108189 0.343955 0.179335 0.056 Uiso 1 1 calc R . . . .
C034 C 0.0021(4) 0.3741(3) 0.2703(3) 0.0471(12) Uani 1 1 d . U . . .
C035 C 0.9114(5) 0.5858(3) 0.9372(3) 0.0580(15) Uani 1 1 d . U . . .
C036 C -0.2319(5) 0.0889(3) -0.1299(3) 0.0558(14) Uani 1 1 d . U . . .
N038 N 0.5105(5) 0.3857(3) 0.4637(3) 0.0771(18) Uani 1 1 d . U . . .
C039 C 0.9319(4) 0.6283(3) 0.9037(3) 0.0509(13) Uani 1 1 d . U . . .
C03B C 0.0683(4) 0.3462(3) 0.3059(2) 0.0449(12) Uani 1 1 d . U . . .
C03C C 0.9966(4) 0.8605(3) 0.9654(3) 0.0490(13) Uani 1 1 d . U . . .
H03C H 1.024464 0.854361 1.007178 0.059 Uiso 1 1 calc R . . . .
C03D C -0.0575(5) 0.0208(4) 0.0723(3) 0.0617(16) Uani 1 1 d . U . . .
H03A H -0.019071 0.006507 0.108027 0.074 Uiso 1 1 calc R . . . .
H03B H -0.040283 0.001820 0.030376 0.074 Uiso 1 1 calc R . . . .
C03E C 0.3779(4) 0.4567(3) 0.5987(3) 0.0547(14) Uani 1 1 d . U . . .
C03F C 1.1345(4) 0.7744(3) 1.1596(3) 0.0503(13) Uani 1 1 d . U . . .
C03H C 1.1961(5) 0.7586(4) 1.0047(4) 0.0678(17) Uani 1 1 d . U . . .
H03L H 1.246181 0.804455 1.032592 0.081 Uiso 1 1 calc R . . . .
H03M H 1.158306 0.762824 0.961814 0.081 Uiso 1 1 calc R . . . .
C03I C 1.0120(5) 0.7027(4) 1.1688(3) 0.0547(14) Uani 1 1 d . U . . .
H03N H 0.957693 0.664523 1.147591 0.066 Uiso 1 1 calc R . . . .
C03J C 1.1748(6) 0.6149(5) 0.9220(4) 0.0719(18) Uani 1 1 d . U . . .
H03O H 1.125371 0.625799 0.889807 0.086 Uiso 1 1 calc R . . . .
H03P H 1.210429 0.589389 0.894460 0.086 Uiso 1 1 calc R . . . .
C03K C 1.0080(4) 0.9077(3) 0.8814(3) 0.0558(14) Uani 1 1 d . U . . .
C03N C 1.1685(4) 0.8139(4) 1.2333(3) 0.0610(16) Uani 1 1 d . U . . .
H03Q H 1.222937 0.852146 1.256127 0.073 Uiso 1 1 calc R . . . .
C03Q C -0.0814(4) 0.3781(4) 0.0613(3) 0.0574(15) Uani 1 1 d . U . . .
C03R C 1.0479(4) 0.8996(4) 0.9445(3) 0.0584(15) Uani 1 1 d . U . . .
H03R H 1.110335 0.921403 0.972198 0.070 Uiso 1 1 calc R . . . .
C03S C -0.4254(4) 0.4075(5) 0.0824(3) 0.0644(16) Uani 1 1 d . U . . .
C03T C -0.0067(5) 0.5665(4) 0.4494(4) 0.0699(18) Uani 1 1 d . U . . .
H03D H -0.061922 0.525523 0.418220 0.084 Uiso 1 1 calc R . . . .
H03E H -0.026365 0.613746 0.466977 0.084 Uiso 1 1 calc R . . . .
C03V C 0.5418(6) 0.8575(5) 0.8477(4) 0.080(2) Uani 1 1 d . U . . .
H03F H 0.526196 0.811354 0.803358 0.096 Uiso 1 1 calc R . . . .
H03G H 0.485566 0.863941 0.856892 0.096 Uiso 1 1 calc R . . . .
C03W C -0.1571(6) -0.0179(4) 0.0507(4) 0.0685(17) Uani 1 1 d . U . . .
H03H H -0.163136 -0.072880 0.031801 0.082 Uiso 1 1 calc R . . . .
H03I H -0.194451 -0.007530 0.011584 0.082 Uiso 1 1 calc R . . . .
C03X C 1.1261(4) 0.7990(4) 1.2721(3) 0.0556(14) Uani 1 1 d . U . . .
H03X H 1.150453 0.827573 1.321986 0.067 Uiso 1 1 calc R . . . .
C03Y C 0.0427(5) 0.5509(5) 0.5141(3) 0.0699(18) Uani 1 1 d . U . . .
H03J H 0.108171 0.573804 0.531859 0.084 Uiso 1 1 calc R . . . .
H03K H 0.020395 0.575852 0.552309 0.084 Uiso 1 1 calc R . . . .
C044 C -0.5289(6) 0.4641(6) 0.2389(5) 0.093(2) Uani 1 1 d . U . . .
H04G H -0.590654 0.462082 0.239625 0.111 Uiso 1 1 calc R . . . .
H04H H -0.533181 0.446878 0.189216 0.111 Uiso 1 1 calc R . . . .
N047 N 0.2563(3) 0.6052(3) 0.2983(3) 0.0576(12) Uani 1 1 d . U . . .
C048 C 0.9473(4) 0.6153(4) 1.0111(3) 0.0533(13) Uani 1 1 d . U . . .
H048 H 0.924503 0.591105 1.034843 0.064 Uiso 1 1 calc R . . . .
C049 C 1.2216(5) 0.7284(5) 0.8315(4) 0.0712(17) Uani 1 1 d . U . . .
C04D C 1.0570(4) 0.9444(4) 0.8521(4) 0.0614(16) Uani 1 1 d . U . . .
C04F C 0.6126(6) 0.8473(5) 0.9121(4) 0.081(2) Uani 1 1 d . U . . .
H04A H 0.671793 0.849322 0.906455 0.098 Uiso 1 1 calc R . . . .
H04B H 0.620969 0.890360 0.956998 0.098 Uiso 1 1 calc R . . . .
C04G C 0.0294(6) 0.4670(5) 0.4975(4) 0.0745(19) Uani 1 1 d . U . . .
H04C H 0.029974 0.438316 0.449778 0.089 Uiso 1 1 calc R . . . .
H04D H -0.029960 0.447962 0.497871 0.089 Uiso 1 1 calc R . . . .
C04J C 1.2761(5) 0.7982(5) 0.8804(4) 0.0714(18) Uani 1 1 d . U . . .
H04J H 1.336423 0.802412 0.908611 0.086 Uiso 1 1 calc R . . . .
C04K C 1.2365(5) 0.6902(5) 0.9815(4) 0.0725(18) Uani 1 1 d . U . . .
H04I H 1.285805 0.704270 0.966861 0.087 Uiso 1 1 calc R . . . .
H04K H 1.264861 0.681346 1.023780 0.087 Uiso 1 1 calc R . . . .
C04L C 0.8724(7) 0.4536(4) 0.9261(4) 0.080(2) Uani 1 1 d . U . . .
H04L H 0.833106 0.403905 0.889964 0.096 Uiso 1 1 calc R . . . .
H04M H 0.857175 0.466799 0.968950 0.096 Uiso 1 1 calc R . . . .
C04O C 1.1543(5) 0.8591(4) 0.8462(4) 0.0659(17) Uani 1 1 d . U . . .
C04P C -0.4629(5) 0.3491(4) 0.0913(4) 0.0695(18) Uani 1 1 d . U . . .
H04P H -0.521949 0.319871 0.059410 0.083 Uiso 1 1 calc R . . . .
C04R C -0.3138(5) 0.0684(4) 0.0546(4) 0.0708(18) Uani 1 1 d . U . . .
H04E H -0.360179 0.020664 0.033015 0.085 Uiso 1 1 calc R . . . .
H04F H -0.287302 0.068679 0.019339 0.085 Uiso 1 1 calc R . . . .
C04S C 0.9813(7) 0.4505(5) 0.9457(4) 0.082(2) Uani 1 1 d . U . . .
H04N H 1.017771 0.499469 0.985258 0.098 Uiso 1 1 calc R . . . .
H04O H 0.990006 0.411866 0.963793 0.098 Uiso 1 1 calc R . . . .
C04T C 0.7982(7) 0.8401(7) 1.2208(5) 0.095(2) Uani 1 1 d . U . . .
C04U C -0.3433(5) 0.0833(4) -0.2350(3) 0.0631(16) Uani 1 1 d . U . . .
H04U H -0.397548 0.094830 -0.256835 0.076 Uiso 1 1 calc R . . . .
C04V C -0.0287(4) 0.3221(4) 0.0386(3) 0.0586(15) Uani 1 1 d . U . . .
C04Y C 0.7690(4) 0.7033(4) 0.5877(4) 0.0641(16) Uani 1 1 d . U . . .
H04Q H 0.804089 0.755525 0.620448 0.077 Uiso 1 1 calc R . . . .
H04R H 0.709904 0.705587 0.557698 0.077 Uiso 1 1 calc R . . . .
C052 C -0.3092(5) 0.1054(4) -0.1605(3) 0.0611(15) Uani 1 1 d . U . . .
N053 N 1.2579(5) 0.6629(4) 0.8132(4) 0.0848(18) Uani 1 1 d . U . . .
H053 H 1.265203 0.644843 0.844889 0.102 Uiso 1 1 d R . . . .
C054 C -0.4861(6) 0.4160(5) 0.2694(4) 0.084(2) Uani 1 1 d . U . . .
H05G H -0.473918 0.438883 0.320805 0.101 Uiso 1 1 calc R . . . .
H05H H -0.427136 0.414955 0.263662 0.101 Uiso 1 1 calc R . . . .
C055 C 1.2435(4) 0.8627(5) 0.8888(4) 0.075(2) Uani 1 1 d . U . . .
C056 C 0.5792(5) 0.8836(4) 0.7081(4) 0.0643(17) Uani 1 1 d . U . . .
H05A H 0.553418 0.894828 0.666972 0.077 Uiso 1 1 calc R . . . .
H05B H 0.644826 0.907323 0.730227 0.077 Uiso 1 1 calc R . . . .
N058 N 0.7548(8) 0.9562(5) 1.2552(6) 0.116(2) Uani 1 1 d . U . . .
H058 H 0.724248 0.952876 1.212991 0.139 Uiso 1 1 calc R . . . .
C05B C 0.6682(11) 0.8713(9) 1.3885(7) 0.131(4) Uani 1 1 d D U . . .
H05I H 0.651241 0.903558 1.427578 0.158 Uiso 1 1 calc R . . . .
H05J H 0.620144 0.824104 1.360296 0.158 Uiso 1 1 calc R . . . .
C05E C 1.0195(8) 0.4354(6) 0.8920(5) 0.095(2) Uani 1 1 d . U . . .
H05K H 0.972005 0.398334 0.847008 0.114 Uiso 1 1 calc R . . . .
H05L H 1.068437 0.410152 0.903733 0.114 Uiso 1 1 calc R . . . .
C05J C 0.1100(5) 0.4544(5) 0.5562(4) 0.079(2) Uani 1 1 d . U . . .
H05C H 0.169337 0.480738 0.561283 0.095 Uiso 1 1 calc R . . . .
H05D H 0.103450 0.476670 0.602664 0.095 Uiso 1 1 calc R . . . .
C05K C -0.3522(6) 0.5889(6) 0.1618(6) 0.091(2) Uani 1 1 d . U . . .
H05M H -0.304296 0.633422 0.199430 0.109 Uiso 1 1 calc R . . . .
H05N H -0.381102 0.602280 0.122583 0.109 Uiso 1 1 calc R . . . .
C05N C 0.2112(6) 0.4472(6) 0.0741(5) 0.094(2) Uani 1 1 d . U . . .
H05O H 0.150957 0.447520 0.077601 0.113 Uiso 1 1 calc R . . . .
H05P H 0.206402 0.448870 0.028638 0.113 Uiso 1 1 calc R . . . .
C05O C 0.9491(8) 0.8911(6) 1.3365(6) 0.098(3) Uani 1 1 d . U . . .
C05P C 0.9011(8) 0.9404(6) 1.3222(6) 0.102(3) Uani 1 1 d . U . . .
H05Q H 0.925267 0.993013 1.349457 0.122 Uiso 1 1 calc R . . . .
C05U C 0.1620(7) 0.3035(6) 0.0263(4) 0.092(2) Uani 1 1 d . U . . .
H05R H 0.119867 0.309660 -0.013780 0.110 Uiso 1 1 calc R . . . .
H05S H 0.189790 0.261997 0.006480 0.110 Uiso 1 1 calc R . . . .
C05W C 0.0180(10) 0.0183(8) -0.3940(8) 0.136(4) Uani 1 1 d . U . . .
H05E H -0.011076 -0.000729 -0.445987 0.164 Uiso 1 1 calc R . . . .
H05F H -0.000193 0.065323 -0.372451 0.164 Uiso 1 1 calc R . . . .
C060 C 0.1932(6) 0.3520(5) 0.5715(4) 0.078(2) Uani 1 1 d . U . . .
H06A H 0.222494 0.392504 0.620176 0.094 Uiso 1 1 calc R . . . .
H06B H 0.174787 0.305285 0.575859 0.094 Uiso 1 1 calc R . . . .
C064 C -0.4705(7) 0.5437(7) 0.2833(5) 0.112(3) Uani 1 1 d . U . . .
H06I H -0.445690 0.551086 0.333093 0.134 Uiso 1 1 calc R . . . .
H06J H -0.510263 0.578713 0.280967 0.134 Uiso 1 1 calc R . . . .
C065 C 1.1778(6) 0.9610(6) 0.8092(5) 0.085(2) Uani 1 1 d . U . . .
H06C H 1.215132 1.011057 0.846119 0.102 Uiso 1 1 calc R . . . .
H06D H 1.129557 0.969653 0.774232 0.102 Uiso 1 1 calc R . . . .
C06D C -0.1167(8) -0.0591(5) -0.3844(5) 0.096(2) Uani 1 1 d . U . . .
H06E H -0.131350 -0.109954 -0.386644 0.116 Uiso 1 1 calc R . . . .
H06F H -0.153586 -0.061037 -0.430592 0.116 Uiso 1 1 calc R . . . .
C06E C 0.7081(7) 0.4485(8) 0.4433(5) 0.118(4) Uani 1 1 d . U . . .
H06K H 0.713993 0.432333 0.396609 0.141 Uiso 1 1 calc R . . . .
H06L H 0.648405 0.460687 0.437744 0.141 Uiso 1 1 calc R . . . .
N06H N 0.9616(6) 0.7621(4) 1.3187(4) 0.0863(18) Uani 1 1 d . U . . .
C06I C 1.3390(7) 0.6668(7) 0.7940(6) 0.120(3) Uani 1 1 d D U . . .
H06G H 1.344130 0.614960 0.768941 0.145 Uiso 1 1 calc R . . . .
H06H H 1.393316 0.692401 0.837965 0.145 Uiso 1 1 calc R . . . .
C9 C 0.4602(4) 0.5086(3) 0.4386(3) 0.0475(12) Uani 1 1 d . U . . .
C16 C 0.1725(4) 0.4000(3) 0.2074(3) 0.0456(12) Uani 1 1 d . U . . .
H16 H 0.190302 0.355388 0.206688 0.055 Uiso 1 1 calc R . . . .
C17 C 0.3399(4) 0.6191(4) 0.3494(3) 0.0563(14) Uani 1 1 d . U . . .
C22 C 0.2473(5) 0.6645(4) 0.2717(4) 0.072(2) Uani 1 1 d . U . . .
H22A H 0.182232 0.662492 0.251004 0.086 Uiso 1 1 calc R . . . .
H22B H 0.276342 0.714374 0.312238 0.086 Uiso 1 1 calc R . . . .
C24 C 0.4353(5) 0.3694(4) 0.4040(3) 0.0684(18) Uani 1 1 d . U . . .
Br1 Br -0.25796(6) 0.33826(5) 0.25362(4) 0.0791(2) Uani 1 1 d . U . . .
O3AA O 0.4337(3) 0.7832(2) 0.5992(2) 0.0649(12) Uani 1 1 d . U . . .
C1BA C 0.1386(4) 0.4763(3) 0.3966(3) 0.0467(12) Uani 1 1 d . U . . .
C3 C 0.3551(4) 0.5572(3) 0.5557(2) 0.0437(11) Uani 1 1 d . U . . .
C5 C 0.2608(4) 0.4297(3) 0.4833(3) 0.0431(11) Uani 1 1 d . U . . .
C8 C 0.2131(4) 0.5274(3) 0.4524(3) 0.0430(11) Uani 1 1 d . U . . .
H8 H 0.221116 0.579122 0.462230 0.052 Uiso 1 1 calc R . . . .
C2EA C 1.0997(4) 0.7885(4) 0.8024(3) 0.0598(15) Uani 1 1 d . U . . .
H2EA H 1.038466 0.784357 0.776200 0.072 Uiso 1 1 calc R . . . .
C6DA C -0.2230(5) 0.4154(4) 0.0426(3) 0.0652(15) Uani 1 1 d . U . . .
H6DA H -0.286134 0.404822 0.017109 0.078 Uiso 1 1 calc R . . . .
C30 C -0.1735(5) 0.3613(4) 0.0192(3) 0.0680(15) Uani 1 1 d . U . . .
H30 H -0.201420 0.316046 -0.022863 0.082 Uiso 1 1 calc R . . . .
C1 C -0.0059(4) 0.4512(3) 0.3024(3) 0.0440(12) Uani 1 1 d . U . . .
C0AA C 0.7274(4) 0.7434(3) 0.8360(3) 0.0499(13) Uani 1 1 d . U . . .
C1AA C 0.5392(4) 0.5197(3) 0.4984(3) 0.0485(12) Uani 1 1 d . U . . .
C4 C 0.2635(6) 0.3414(4) 0.5392(4) 0.0715(19) Uani 1 1 d . U . . .
H4A H 0.311020 0.324050 0.566315 0.086 Uiso 1 1 calc R . . . .
H4B H 0.235270 0.301171 0.490311 0.086 Uiso 1 1 calc R . . . .
C2AA C -0.4184(5) 0.3309(4) 0.1449(4) 0.0675(17) Uani 1 1 d . U . . .
C6 C 0.6484(4) 0.6935(3) 0.7841(3) 0.0504(13) Uani 1 1 d . U . . .
H6 H 0.627441 0.648912 0.787454 0.060 Uiso 1 1 calc R . . . .
C7 C 0.7156(4) 0.8177(4) 0.7686(3) 0.0531(14) Uani 1 1 d . U . . .
H7 H 0.739564 0.858621 0.761354 0.064 Uiso 1 1 calc R . . . .
C4AA C -0.2311(5) 0.5412(5) 0.1239(4) 0.0715(19) Uani 1 1 d . U . . .
C3AA C -0.3391(4) 0.4512(4) 0.1297(4) 0.0644(16) Uani 1 1 d . U . . .
C10 C -0.2884(5) 0.4290(4) 0.1786(3) 0.0574(15) Uani 1 1 d . U . . .
H10 H -0.227852 0.456235 0.208212 0.069 Uiso 1 1 calc R . . . .
C8BA C -0.3272(5) 0.3658(4) 0.1842(3) 0.0600(15) Uani 1 1 d . U . . .
C13 C 0.0140(5) 0.1434(4) 0.1720(3) 0.0600(16) Uani 1 1 d . U . . .
C14 C 0.8216(4) 0.6785(3) 0.6910(3) 0.0458(12) Uani 1 1 d . U . . .
C18 C 0.9144(4) 0.8784(3) 0.8441(3) 0.0560(15) Uani 1 1 d . U . . .
H18 H 0.886822 0.886423 0.803273 0.067 Uiso 1 1 calc R . . . .
C23 C 0.5608(8) 0.3264(5) 0.4632(5) 0.101(3) Uani 1 1 d . U . . .
H23A H 0.516817 0.276926 0.437665 0.121 Uiso 1 1 calc R . . . .
H23B H 0.591410 0.333984 0.512664 0.121 Uiso 1 1 calc R . . . .
C28 C -0.3787(5) 0.2051(4) -0.0089(3) 0.0683(18) Uani 1 1 d . U . . .
H28A H -0.428219 0.219984 -0.036944 0.082 Uiso 1 1 calc R . . . .
H28B H -0.341325 0.250794 0.034474 0.082 Uiso 1 1 calc R . . . .
C5AA C -0.3593(5) 0.1350(4) 0.0727(4) 0.0710(18) Uani 1 1 d . U . . .
H5AA H -0.394586 0.128349 0.100975 0.085 Uiso 1 1 calc R . . . .
H5AB H -0.310757 0.181543 0.103723 0.085 Uiso 1 1 calc R . . . .
C0BA C -0.2966(5) 0.0447(4) -0.2754(3) 0.0657(17) Uani 1 1 d . U . . .
H0BA H -0.317080 0.031760 -0.324631 0.079 Uiso 1 1 calc R . . . .
C6BA C 1.1845(5) 0.7870(4) 1.1183(3) 0.0644(16) Uani 1 1 d . U . . .
N1BA N -0.1423(6) -0.0047(3) -0.3272(3) 0.0822(18) Uani 1 1 d . U . . .
C9AA C -0.1857(5) 0.0484(3) -0.1702(3) 0.0548(14) Uani 1 1 d . U . . .
H9AA H -0.131666 0.037142 -0.147792 0.066 Uiso 1 1 calc R . . . .
C7AA C 0.5795(6) 0.9243(4) 0.8381(4) 0.079(2) Uani 1 1 d . U . . .
H7AA H 0.644893 0.928551 0.847613 0.094 Uiso 1 1 calc R . . . .
H7AB H 0.572982 0.970641 0.873174 0.094 Uiso 1 1 calc R . . . .
C3BA C 0.8053(5) 0.4841(4) 0.8271(3) 0.0610(16) Uani 1 1 d . U . . .
C5BA C 1.0559(7) 0.4951(5) 0.8783(5) 0.086(2) Uani 1 1 d . U . . .
H5BA H 1.006067 0.516741 0.860101 0.104 Uiso 1 1 calc R . . . .
H5BB H 1.080303 0.473602 0.840678 0.104 Uiso 1 1 calc R . . . .
C4BA C 1.0166(4) 0.6802(3) 1.0493(3) 0.0493(13) Uani 1 1 d . U . . .
C11 C -0.1972(6) 0.0055(5) 0.1099(4) 0.081(2) Uani 1 1 d . U . . .
H11A H -0.243894 -0.038245 0.099572 0.097 Uiso 1 1 calc R . . . .
H11B H -0.148320 0.016300 0.155204 0.097 Uiso 1 1 calc R . . . .
N12 N -0.4656(5) 0.2756(4) 0.1570(4) 0.0836(18) Uani 1 1 d . U . . .
H12 H -0.430395 0.268870 0.192644 0.100 Uiso 1 1 d R . . . .
C6AA C 0.5327(5) 0.9188(4) 0.7641(4) 0.0737(19) Uani 1 1 d . U . . .
H6AA H 0.528731 0.969853 0.768364 0.088 Uiso 1 1 calc R . . . .
H6AB H 0.470053 0.888050 0.744793 0.088 Uiso 1 1 calc R . . . .
C8AA C 0.5852(6) 0.7756(5) 0.9179(4) 0.090(2) Uani 1 1 d . U . . .
H8AA H 0.535213 0.779461 0.935793 0.108 Uiso 1 1 calc R . . . .
H8AB H 0.561459 0.733605 0.869861 0.108 Uiso 1 1 calc R . . . .
C7BA C 0.2474(6) 0.5924(5) 0.1480(5) 0.084(2) Uani 1 1 d . U . . .
H7BA H 0.254730 0.609221 0.112442 0.101 Uiso 1 1 calc R . . . .
H7BB H 0.181726 0.578541 0.137412 0.101 Uiso 1 1 calc R . . . .
C19 C 0.2324(7) 0.3721(7) 0.0706(4) 0.099(3) Uani 1 1 d . U . . .
H19A H 0.284025 0.366320 0.054747 0.119 Uiso 1 1 calc R . . . .
H19B H 0.253262 0.376228 0.119452 0.119 Uiso 1 1 calc R . . . .
C25 C -0.4223(7) 0.5734(6) 0.1909(6) 0.096(2) Uani 1 1 d . U . . .
H25A H -0.466248 0.525453 0.155596 0.115 Uiso 1 1 calc R . . . .
H25B H -0.455590 0.613618 0.196426 0.115 Uiso 1 1 calc R . . . .
C26 C 0.2881(5) 0.6572(5) 0.2174(5) 0.082(2) Uani 1 1 d . U . . .
H26A H 0.287778 0.703166 0.209469 0.098 Uiso 1 1 calc R . . . .
H26B H 0.352190 0.656604 0.238109 0.098 Uiso 1 1 calc R . . . .
C27 C 1.1325(6) 0.5601(5) 0.9442(4) 0.0744(18) Uani 1 1 d . U . . .
H27A H 1.106812 0.587153 0.979533 0.089 Uiso 1 1 calc R . . . .
H27B H 1.179521 0.538647 0.966432 0.089 Uiso 1 1 calc R . . . .
C0FA C -0.1063(8) 0.0743(5) -0.3045(4) 0.091(2) Uani 1 1 d . U . . .
C29 C 0.1136(6) 0.2840(4) 0.0622(4) 0.0733(19) Uani 1 1 d . U . . .
H29A H 0.157879 0.281373 0.103479 0.088 Uiso 1 1 calc R . . . .
H29B H 0.075810 0.232392 0.030677 0.088 Uiso 1 1 calc R . . . .
C2BA C -0.5526(7) 0.2816(6) 0.1635(6) 0.096(2) Uani 1 1 d . U . . .
H2BA H -0.587963 0.231113 0.150951 0.115 Uiso 1 1 calc R . . . .
H2BB H -0.586665 0.300115 0.129727 0.115 Uiso 1 1 calc R . . . .
C4CA C -0.0269(7) 0.1111(5) -0.2463(5) 0.091(2) Uani 1 1 d . U . . .
H4CA H -0.004661 0.089257 -0.214654 0.110 Uiso 1 1 calc R . . . .
C3CA C 0.9251(7) 0.8147(5) 1.2952(4) 0.0789(19) Uani 1 1 d . U . . .
C0CA C 0.7718(6) 0.5907(7) 0.4808(4) 0.093(3) Uani 1 1 d . U . . .
H0CA H 0.794527 0.586616 0.442691 0.112 Uiso 1 1 calc R . . . .
H0CB H 0.706627 0.589244 0.462574 0.112 Uiso 1 1 calc R . . . .
C1CA C 0.8190(5) 0.6660(6) 0.5416(4) 0.087(2) Uani 1 1 d . U . . .
H1CA H 0.836871 0.700494 0.522321 0.105 Uiso 1 1 calc R . . . .
H1CB H 0.875375 0.660670 0.572225 0.105 Uiso 1 1 calc R . . . .
C9BA C 0.7809(6) 0.5206(7) 0.4949(4) 0.102(3) Uani 1 1 d . U . . .
H9BA H 0.840319 0.510597 0.494605 0.123 Uiso 1 1 calc R . . . .
H9BB H 0.781509 0.532546 0.543021 0.123 Uiso 1 1 calc R . . . .
C2CA C 0.8453(7) 0.7887(6) 1.2329(5) 0.086(2) Uani 1 1 d . U . . .
H2CA H 0.825002 0.737045 1.200592 0.104 Uiso 1 1 calc R . . . .
C20 C 0.7077(8) 0.3813(8) 0.4623(6) 0.140(5) Uani 1 1 d . U . . .
H20A H 0.758453 0.359624 0.453604 0.168 Uiso 1 1 calc R . . . .
H20B H 0.721023 0.400998 0.513749 0.168 Uiso 1 1 calc R . . . .
C6CA C -0.0902(9) 0.1781(6) -0.3357(6) 0.104(3) Uani 1 1 d . U . . .
H6CA H -0.113318 0.199688 -0.367366 0.125 Uiso 1 1 calc R . . . .
C5CA C -0.1393(9) 0.1145(6) -0.3450(5) 0.105(3) Uani 1 1 d . U . . .
C7CA C 0.0212(8) 0.1824(5) -0.2344(6) 0.098(2) Uani 1 1 d . U . . .
C1DA C 0.2809(6) 0.5229(5) 0.1368(4) 0.0796(19) Uani 1 1 d . U . . .
H1DA H 0.297320 0.516687 0.181281 0.096 Uiso 1 1 calc R . . . .
H1DB H 0.336731 0.529561 0.126820 0.096 Uiso 1 1 calc R . . . .
C9CA C -0.0200(10) -0.0386(7) -0.3729(6) 0.120(3) Uani 1 1 d . U . . .
H9CA H -0.003924 -0.085921 -0.397041 0.144 Uiso 1 1 calc R . . . .
H9CB H 0.013937 -0.020899 -0.321554 0.144 Uiso 1 1 calc R . . . .
N0DA N 0.0425(9) 0.2754(5) -0.2790(5) 0.128(3) Uani 1 1 d . U . . .
H0DA H 0.071644 0.314948 -0.238406 0.154 Uiso 1 1 calc R . . . .
C8CA C -0.0067(8) 0.2143(5) -0.2816(5) 0.098(2) Uani 1 1 d . U . . .
C4DA C -0.2389(6) 0.0722(5) 0.1204(4) 0.0757(19) Uani 1 1 d . U . . .
H4DA H -0.190086 0.117658 0.138584 0.091 Uiso 1 1 calc R . . . .
H4DB H -0.264410 0.078625 0.157520 0.091 Uiso 1 1 calc R . . . .
C3DA C 0.1078(6) 0.3708(5) 0.5355(4) 0.084(2) Uani 1 1 d . U . . .
H3DA H 0.057880 0.348794 0.545208 0.101 Uiso 1 1 calc R . . . .
H3DB H 0.092866 0.345709 0.483745 0.101 Uiso 1 1 calc R . . . .
C9DA C 0.6550(6) 0.7576(5) 0.9622(4) 0.081(2) Uani 1 1 d . U . . .
H9DA H 0.628007 0.733453 0.986232 0.098 Uiso 1 1 calc R . . . .
H9DB H 0.698210 0.805197 0.999334 0.098 Uiso 1 1 calc R . . . .
C5DA C -0.5429(7) 0.3333(6) 0.2364(6) 0.102(3) Uani 1 1 d . U . . .
H5DA H -0.515812 0.310252 0.268234 0.123 Uiso 1 1 calc R . . . .
H5DB H -0.604423 0.335298 0.236592 0.123 Uiso 1 1 calc R . . . .
C7DA C -0.3858(8) 0.5685(6) 0.2626(5) 0.102(3) Uani 1 1 d . U . . .
H7DA H -0.347149 0.617900 0.300001 0.123 Uiso 1 1 calc R . . . .
H7DB H -0.348483 0.531140 0.259290 0.123 Uiso 1 1 calc R . . . .
C2DA C 0.9230(10) 0.7343(7) 1.3632(6) 0.118(3) Uani 1 1 d D U . . .
H2DA H 0.883387 0.683295 1.331993 0.142 Uiso 1 1 calc R . . . .
H2DB H 0.973876 0.729716 1.399465 0.142 Uiso 1 1 calc R . . . .
C8DA C 0.8118(8) 0.9116(6) 1.2646(6) 0.100(2) Uani 1 1 d . U . . .
C0EA C -0.4209(5) 0.1479(5) 0.0132(4) 0.081(2) Uani 1 1 d . U . . .
H0EA H -0.471529 0.165111 0.026522 0.097 Uiso 1 1 calc R . . . .
H0EB H -0.447097 0.098862 -0.028935 0.097 Uiso 1 1 calc R . . . .
C1EA C 0.6322(9) 0.3244(7) 0.4289(7) 0.137(4) Uani 1 1 d . U . . .
H1EA H 0.651729 0.276996 0.422315 0.164 Uiso 1 1 calc R . . . .
H1EB H 0.601759 0.321577 0.381142 0.164 Uiso 1 1 calc R . . . .
C3EA C 0.1152(12) 0.0369(8) -0.3753(9) 0.145(4) Uani 1 1 d . U . . .
H3EA H 0.135563 -0.009588 -0.394484 0.174 Uiso 1 1 calc R . . . .
H3EB H 0.145793 0.060565 -0.323133 0.174 Uiso 1 1 calc R . . . .
C7EA C 0.6710(10) 0.9097(7) 1.3432(7) 0.132(4) Uani 1 1 d D U . . .
H7EA H 0.610919 0.920178 1.326797 0.158 Uiso 1 1 calc R . . . .
H7EB H 0.679114 0.873870 1.300832 0.158 Uiso 1 1 calc R . . . .
C9EA C 0.7463(10) 1.0134(7) 1.3233(7) 0.123(3) Uani 1 1 d D U . . .
H9EA H 0.799348 1.056846 1.347506 0.148 Uiso 1 1 calc R . . . .
H9EB H 0.691585 1.032072 1.309709 0.148 Uiso 1 1 calc R . . . .
C5EA C 0.7837(11) 0.7988(9) 1.3724(7) 0.142(4) Uani 1 1 d D U . . .
H5EA H 0.785847 0.814735 1.335085 0.170 Uiso 1 1 calc R . . . .
H5EB H 0.736767 0.751106 1.348641 0.170 Uiso 1 1 calc R . . . .
C8EA C 0.7407(10) 0.9814(7) 1.3729(8) 0.137(4) Uani 1 1 d D U . . .
H8EA H 0.728741 1.019431 1.411948 0.165 Uiso 1 1 calc R . . . .
H8EB H 0.800605 0.972740 1.393702 0.165 Uiso 1 1 calc R . . . .
C6EA C 0.7513(11) 0.8537(9) 1.4181(7) 0.142(4) Uani 1 1 d D U . . .
H6EA H 0.745042 0.836554 1.453793 0.170 Uiso 1 1 calc R . . . .
H6EB H 0.799068 0.901079 1.443875 0.170 Uiso 1 1 calc R . . . .
C4EA C 0.8715(11) 0.7807(9) 1.3990(7) 0.140(4) Uani 1 1 d D U . . .
H4EA H 0.914585 0.830395 1.429042 0.167 Uiso 1 1 calc R . . . .
H4EB H 0.864057 0.759957 1.432111 0.167 Uiso 1 1 calc R . . . .
C43 C 1.3380(10) 0.7073(10) 0.7480(8) 0.154(4) Uani 1 1 d D U . . .
H43A H 1.389480 0.699682 0.732132 0.185 Uiso 1 1 calc R . . . .
H43B H 1.349870 0.761746 0.778072 0.185 Uiso 1 1 calc R . . . .
C47 C 1.2384(9) 0.9219(7) 0.7712(6) 0.133(4) Uani 1 1 d D U . . .
H47A H 1.268198 0.956749 0.757172 0.159 Uiso 1 1 calc R . . . .
H47B H 1.286445 0.911340 0.804720 0.159 Uiso 1 1 calc R . . . .
O0AA O 1.0183(4) 0.8922(3) 1.1294(3) 0.0781(14) Uani 1 1 d . U . . .
H0AA H 1.003456 0.845342 1.105883 0.117 Uiso 1 1 calc GR . . . .
C0DA C 0.9940(7) 0.9109(6) 1.1882(5) 0.092(3) Uani 1 1 d . U . . .
H0DB H 0.932340 0.882185 1.173946 0.138 Uiso 1 1 calc GR . . . .
H0DC H 0.996495 0.964756 1.208670 0.138 Uiso 1 1 calc GR . . . .
H0DD H 1.035902 0.898791 1.223391 0.138 Uiso 1 1 calc GR . . . .
O4 O 0.5777(5) 0.7321(4) 0.4793(6) 0.159(4) Uani 1 1 d . U . . .
H4 H 0.528145 0.719476 0.444196 0.239 Uiso 1 1 d R . . . .
C1FA C 0.5953(9) 0.8104(7) 0.5224(7) 0.118(4) Uani 1 1 d . U . . .
H1FA H 0.603278 0.838530 0.495291 0.177 Uiso 1 1 calc GR . . . .
H1FB H 0.650508 0.825616 0.564211 0.177 Uiso 1 1 calc GR . . . .
H1FC H 0.544320 0.821078 0.537244 0.177 Uiso 1 1 calc GR . . . .
O2AA O -0.1999(5) 0.2681(4) -0.1384(4) 0.109(2) Uani 1 1 d . U . . .
H2AA H -0.145733 0.286911 -0.102598 0.164 Uiso 1 1 d R . . . .
C2FA C -0.1728(7) 0.2443(4) -0.1941(6) 0.106(3) Uani 1 1 d . U . . .
H2FA H -0.225233 0.213537 -0.237524 0.160 Uiso 1 1 calc GR . . . .
H2FB H -0.128797 0.214188 -0.186774 0.160 Uiso 1 1 calc GR . . . .
H2FC H -0.144734 0.287831 -0.198194 0.160 Uiso 1 1 calc GR . . . .
C3FA C 0.0658(12) 0.1988(7) -0.3931(8) 0.144(4) Uani 1 1 d D U . . .
H3FA H 0.010627 0.158021 -0.413203 0.173 Uiso 1 1 calc R . . . .
H3FB H 0.075045 0.205712 -0.433168 0.173 Uiso 1 1 calc R . . . .
C4FA C 0.1457(12) 0.1722(8) -0.3586(8) 0.150(4) Uani 1 1 d D U . . .
H4FA H 0.202848 0.205052 -0.350148 0.180 Uiso 1 1 calc R . . . .
H4FB H 0.145722 0.176296 -0.312294 0.180 Uiso 1 1 calc R . . . .
C36 C 0.0468(12) 0.2750(7) -0.3440(7) 0.136(4) Uani 1 1 d . U . . .
H36A H 0.095291 0.318154 -0.332254 0.163 Uiso 1 1 calc R . . . .
H36B H -0.011150 0.281818 -0.371056 0.163 Uiso 1 1 calc R . . . .
C40 C 0.1413(13) 0.0911(8) -0.4051(8) 0.147(4) Uani 1 1 d . U . . .
H40A H 0.200882 0.087609 -0.409087 0.177 Uiso 1 1 calc R . . . .
H40B H 0.096234 0.075950 -0.453213 0.177 Uiso 1 1 calc R . . . .
O4AA O 0.2544(5) 0.7211(4) 0.4905(5) 0.120(3) Uani 1 1 d . U . . .
H4AA H 0.308524 0.724086 0.493759 0.179 Uiso 1 1 calc GR . . . .
C5FA C 0.2140(7) 0.7551(5) 0.4492(5) 0.096(3) Uani 1 1 d . U . . .
H5FA H 0.210387 0.726793 0.400625 0.143 Uiso 1 1 calc GR . . . .
H5FB H 0.249786 0.806614 0.468087 0.143 Uiso 1 1 calc GR . . . .
H5FC H 0.152934 0.756293 0.449334 0.143 Uiso 1 1 calc GR . . . .
C7FA C 1.2531(8) 0.6866(8) 0.6822(6) 0.156(5) Uani 1 1 d D U . . .
H7FA H 1.241346 0.632123 0.652491 0.187 Uiso 1 1 calc R . . . .
H7FB H 1.201883 0.694234 0.698336 0.187 Uiso 1 1 calc R . . . .
C6FA C 1.1884(10) 0.8505(8) 0.7073(7) 0.148(4) Uani 1 1 d D U . . .
H6FA H 1.160626 0.819402 0.725610 0.178 Uiso 1 1 calc R . . . .
H6FB H 1.137534 0.864641 0.679588 0.178 Uiso 1 1 calc R . . . .
C37 C 1.2142(13) 0.7959(8) 0.6527(8) 0.186(6) Uani 1 1 d D U . . .
H37A H 1.258877 0.829266 0.647276 0.223 Uiso 1 1 calc R . . . .
H37B H 1.159254 0.780155 0.609739 0.223 Uiso 1 1 calc R . . . .
C99 C 1.2497(13) 0.7241(9) 0.6369(9) 0.192(6) Uani 1 1 d D U . . .
H99A H 1.211636 0.687450 0.587911 0.230 Uiso 1 1 calc R . . . .
H99B H 1.311654 0.736905 0.637793 0.230 Uiso 1 1 calc R . . . .


_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
Br02 C02E 1.859(8) . ?
Br03 C055 1.889(7) . ?
Br04 C03S 1.860(7) . ?
Br05 C05O 1.915(12) . ?
Br06 C5CA 1.932(12) . ?
Br07 C04T 1.926(11) . ?
Br08 C7CA 1.902(12) . ?
O009 C014 1.215(7) . ?
O00A C1 1.247(7) . ?
N00B C018 1.489(7) . ?
N00B C1BA 1.417(7) . ?
N00B C1 1.377(6) . ?
C00C N00Q 1.341(8) . ?
C00C C013 1.464(9) . ?
C00C O3AA 1.227(8) . ?
O00D C14 1.236(7) . ?
O00E C13 1.212(8) . ?
O00F C04V 1.231(7) . ?
O00G C03E 1.201(7) . ?
N00H C01Y 1.398(8) . ?
N00H C03H 1.435(9) . ?
N00H C6BA 1.376(8) . ?
O00J C01M 1.220(8) . ?
N00K C014 1.396(8) . ?
N00K C017 1.455(9) . ?
N00K C0AA 1.402(7) . ?
N00L C032 1.413(8) . ?
N00L C03D 1.486(8) . ?
N00L C13 1.366(7) . ?
O00M C24 1.193(8) . ?
O00N C17 1.201(8) . ?
N00O C016 1.437(8) . ?
N00O C04Y 1.483(8) . ?
N00O C14 1.352(7) . ?
N00Q C01D 1.432(7) . ?
N00Q C056 1.459(8) . ?
N00R C03E 1.387(7) . ?
N00R C5 1.409(7) . ?
N00R C4 1.466(9) . ?
N00S C01N 1.405(8) . ?
N00S C02U 1.403(8) . ?
N00S C28 1.418(9) . ?
C00U C01X 1.409(7) . ?
C00U C02R 1.369(8) . ?
O00V C02U 1.222(9) . ?
C00W C00Z 1.397(9) . ?
C00W C013 1.424(8) . ?
C00W C02J 1.439(8) . ?
C00X C019 1.374(7) . ?
C00X C01R 1.417(8) . ?
C00X C17 1.501(9) . ?
N00Y C035 1.394(8) . ?
N00Y C04L 1.519(9) . ?
N00Y C3BA 1.379(7) . ?
C00Z C01F 1.378(8) . ?
C012 C013 1.401(7) . ?
C012 C3 1.407(8) . ?
C014 C01O 1.475(10) . ?
O015 C4AA 1.252(10) . ?
C016 C01B 1.368(7) . ?
C016 C024 1.403(9) . ?
C017 C9DA 1.517(13) . ?
C018 C03T 1.506(10) . ?
C019 C9 1.388(8) . ?
C01B C1AA 1.443(9) . ?
C01D C02J 1.406(9) . ?
C01D C7 1.393(8) . ?
C01E C02Q 1.492(10) . ?
C01E O02S 1.228(8) . ?
C01E N1BA 1.340(10) . ?
C01F C03E 1.497(9) . ?
C01F C3 1.403(8) . ?
C01G C03F 1.407(8) . ?
C01G C03I 1.400(9) . ?
C01G C4BA 1.457(8) . ?
C01H C01N 1.411(7) . ?
C01H C02K 1.388(9) . ?
O01I C6BA 1.259(9) . ?
C01J C01K 1.407(8) . ?
C01J C01R 1.376(9) . ?
C01K C9 1.388(9) . ?
C01K C24 1.500(10) . ?
C01L C01M 1.522(11) . ?
C01L C03I 1.397(8) . ?
C01L C03X 1.355(10) . ?
C01M N06H 1.343(10) . ?
C01N C031 1.438(9) . ?
C01O C02O 1.463(8) . ?
C01O C03C 1.376(8) . ?
O01P C04D 1.267(9) . ?
C01Q C02R 1.395(9) . ?
C01Q C02V 1.391(8) . ?
C01Q C3BA 1.493(9) . ?
C01R C02N 1.456(7) . ?
C01S C020 1.390(8) . ?
C01S C03B 1.448(7) . ?
C01S C1BA 1.436(8) . ?
C01U C01X 1.384(9) . ?
C01U C024 1.469(8) . ?
C01U C02V 1.395(9) . ?
C01V C02F 1.403(9) . ?
C01V C6DA 1.349(10) . ?
C01V C4AA 1.508(11) . ?
C01W C3 1.445(7) . ?
C01W C5 1.391(8) . ?
C01W C8 1.401(8) . ?
C01X C14 1.485(8) . ?
C01Y C02X 1.418(8) . ?
C01Y C4BA 1.387(9) . ?
C01Z C028 1.404(10) . ?
C01Z N02Y 1.439(7) . ?
C01Z C16 1.405(8) . ?
C020 C5 1.404(7) . ?
C021 C026 1.398(8) . ?
C021 C02K 1.468(7) . ?
C021 C033 1.377(8) . ?
O023 C3BA 1.223(8) . ?
C024 C02I 1.366(9) . ?
C025 C02I 1.377(8) . ?
C025 N038 1.413(8) . ?
C025 C1AA 1.400(9) . ?
C026 C02H 1.355(8) . ?
C026 C13 1.547(8) . ?
C027 C02O 1.436(8) . ?
C027 C0AA 1.440(9) . ?
C027 C7 1.394(8) . ?
C028 C02C 1.361(8) . ?
C028 C02L 1.459(8) . ?
C029 C031 1.387(9) . ?
C029 C032 1.420(7) . ?
C02C C02T 1.418(8) . ?
C02E C049 1.424(11) . ?
C02E C2EA 1.415(11) . ?
C02F C02L 1.372(10) . ?
C02H C03B 1.396(8) . ?
C02J C6 1.407(8) . ?
C02K C032 1.354(9) . ?
C02L C03Q 1.417(9) . ?
C02N C02T 1.409(9) . ?
C02N C16 1.396(8) . ?
C02O C18 1.347(9) . ?
N02P C04D 1.356(9) . ?
N02P C04O 1.391(10) . ?
N02P C065 1.495(11) . ?
C02Q C0BA 1.412(10) . ?
C02Q C9AA 1.383(8) . ?
C02R C039 1.505(7) . ?
C02T N047 1.387(8) . ?
C02U C052 1.463(11) . ?
N02W C05K 1.559(13) . ?
N02W C4AA 1.325(10) . ?
N02W C3AA 1.439(11) . ?
C02X C039 1.363(9) . ?
N02Y C04V 1.391(8) . ?
N02Y C29 1.464(10) . ?
C031 C036 1.473(7) . ?
C033 C034 1.412(7) . ?
C034 C03B 1.405(8) . ?
C034 C1 1.457(8) . ?
C035 C039 1.383(9) . ?
C035 C048 1.399(7) . ?
C036 C052 1.351(10) . ?
C036 C9AA 1.397(9) . ?
N038 C24 1.383(8) . ?
N038 C23 1.485(11) . ?
C03C C03R 1.361(10) . ?
C03D C03W 1.541(11) . ?
C03F C03N 1.398(8) . ?
C03F C6BA 1.449(10) . ?
C03H C04K 1.538(11) . ?
C03J C04K 1.537(12) . ?
C03J C27 1.527(12) . ?
C03K C03R 1.416(9) . ?
C03K C04D 1.450(10) . ?
C03K C18 1.405(9) . ?
C03N C03X 1.333(10) . ?
C03Q C04V 1.486(11) . ?
C03Q C30 1.407(9) . ?
C03S C04P 1.356(11) . ?
C03S C3AA 1.397(9) . ?
C03T C03Y 1.560(11) . ?
C03V C04F 1.615(12) . ?
C03V C7AA 1.513(13) . ?
C03W C11 1.558(11) . ?
C03Y C04G 1.538(12) . ?
C044 C054 1.468(14) . ?
C044 C064 1.518(15) . ?
N047 C17 1.381(8) . ?
N047 C22 1.495(9) . ?
C048 C4BA 1.388(9) . ?
C049 C04J 1.377(11) . ?
C049 N053 1.441(10) . ?
C04F C8AA 1.508(14) . ?
C04G C05J 1.638(12) . ?
C04J C055 1.395(12) . ?
C04L C04S 1.675(14) . ?
C04O C055 1.427(10) . ?
C04O C2EA 1.370(10) . ?
C04P C2AA 1.372(12) . ?
C04R C5AA 1.548(11) . ?
C04R C4DA 1.542(12) . ?
C04S C05E 1.434(14) . ?
C04T C2CA 1.380(14) . ?
C04T C8DA 1.328(15) . ?
C04U C052 1.428(9) . ?
C04U C0BA 1.390(11) . ?
C04Y C1CA 1.501(12) . ?
N053 C06I 1.484(13) . ?
C054 C5DA 1.563(14) . ?
C056 C6AA 1.600(12) . ?
N058 C8DA 1.353(13) . ?
N058 C9EA 1.553(15) . ?
C05B C7EA 1.468(14) . ?
C05B C6EA 1.432(15) . ?
C05E C5BA 1.438(14) . ?
C05J C3DA 1.533(13) . ?
C05K C25 1.507(14) . ?
C05N C19 1.536(16) . ?
C05N C1DA 1.602(14) . ?
C05O C05P 1.368(15) . ?
C05O C3CA 1.378(13) . ?
C05P C8DA 1.471(17) . ?
C05U C19 1.449(14) . ?
C05U C29 1.382(13) . ?
C05W C9CA 1.51(2) . ?
C05W C3EA 1.45(2) . ?
C060 C4 1.493(13) . ?
C060 C3DA 1.516(13) . ?
C064 C7DA 1.641(17) . ?
C065 C47 1.545(16) . ?
C06D N1BA 1.512(11) . ?
C06D C9CA 1.477(17) . ?
C06E C9BA 1.527(17) . ?
C06E C20 1.54(2) . ?
N06H C3CA 1.426(11) . ?
N06H C2DA 1.530(13) . ?
C06I C43 1.507(12) . ?
C9 C1AA 1.445(8) . ?
C22 C26 1.492(13) . ?
Br1 C8BA 1.887(7) . ?
C1BA C8 1.373(8) . ?
C6DA C30 1.426(12) . ?
C0AA C6 1.379(8) . ?
C2AA C8BA 1.392(10) . ?
C2AA N12 1.420(10) . ?
C3AA C10 1.376(9) . ?
C10 C8BA 1.407(10) . ?
C23 C1EA 1.54(2) . ?
C28 C0EA 1.561(13) . ?
C5AA C0EA 1.504(12) . ?
N1BA C0FA 1.444(11) . ?
C7AA C6AA 1.524(12) . ?
C5BA C27 1.568(12) . ?
C11 C4DA 1.509(12) . ?
N12 C2BA 1.453(11) . ?
C8AA C9DA 1.414(14) . ?
C7BA C26 1.467(13) . ?
C7BA C1DA 1.485(13) . ?
C25 C7DA 1.549(15) . ?
C0FA C4CA 1.381(15) . ?
C0FA C5CA 1.425(15) . ?
C2BA C5DA 1.487(14) . ?
C4CA C7CA 1.427(14) . ?
C3CA C2CA 1.429(14) . ?
C0CA C1CA 1.497(14) . ?
C0CA C9BA 1.540(17) . ?
C20 C1EA 1.36(2) . ?
C6CA C5CA 1.325(15) . ?
C6CA C8CA 1.384(16) . ?
C7CA C8CA 1.393(15) . ?
N0DA C8CA 1.349(13) . ?
N0DA C36 1.446(15) . ?
C2DA C4EA 1.462(14) . ?
C3EA C40 1.54(2) . ?
C7EA C8EA 1.495(15) . ?
C9EA C8EA 1.471(15) . ?
C5EA C6EA 1.436(14) . ?
C5EA C4EA 1.482(15) . ?
C43 C7FA 1.533(18) . ?
C47 C6FA 1.485(11) . ?
O0AA C0DA 1.388(10) . ?
O4 C1FA 1.422(15) . ?
O2AA C2FA 1.354(14) . ?
C3FA C4FA 1.526(13) . ?
C3FA C36 1.611(19) . ?
C4FA C40 1.523(19) . ?
O4AA C5FA 1.372(11) . ?
C7FA C99 1.440(12) . ?
C6FA C37 1.479(11) . ?
C37 C99 1.540(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1BA N00B C018 119.6(4) . . ?
C1 N00B C018 117.0(4) . . ?
C1 N00B C1BA 121.8(4) . . ?
N00Q C00C C013 117.8(5) . . ?
O3AA C00C N00Q 120.7(6) . . ?
O3AA C00C C013 121.3(5) . . ?
C01Y N00H C03H 119.5(5) . . ?
C6BA N00H C01Y 120.1(6) . . ?
C6BA N00H C03H 118.2(6) . . ?
C014 N00K C017 118.0(5) . . ?
C014 N00K C0AA 121.3(5) . . ?
C0AA N00K C017 119.3(5) . . ?
C032 N00L C03D 118.9(5) . . ?
C13 N00L C032 122.6(5) . . ?
C13 N00L C03D 117.0(5) . . ?
C016 N00O C04Y 119.7(4) . . ?
C14 N00O C016 122.2(5) . . ?
C14 N00O C04Y 117.2(5) . . ?
C00C N00Q C01D 122.2(5) . . ?
C00C N00Q C056 118.6(5) . . ?
C01D N00Q C056 117.4(5) . . ?
C03E N00R C5 124.3(5) . . ?
C03E N00R C4 114.3(5) . . ?
C5 N00R C4 119.4(5) . . ?
C01N N00S C28 120.9(5) . . ?
C02U N00S C01N 119.2(6) . . ?
C02U N00S C28 118.8(6) . . ?
C02R C00U C01X 118.2(5) . . ?
C00Z C00W C013 117.9(5) . . ?
C00Z C00W C02J 125.1(5) . . ?
C013 C00W C02J 116.9(5) . . ?
C019 C00X C01R 121.3(6) . . ?
C019 C00X C17 117.8(5) . . ?
C01R C00X C17 120.7(5) . . ?
C035 N00Y C04L 120.5(5) . . ?
C3BA N00Y C035 123.2(5) . . ?
C3BA N00Y C04L 114.5(5) . . ?
C01F C00Z C00W 121.3(5) . . ?
C013 C012 C3 121.7(5) . . ?
C00W C013 C00C 121.8(5) . . ?
C012 C013 C00C 118.3(5) . . ?
C012 C013 C00W 119.9(5) . . ?
O009 C014 N00K 120.5(6) . . ?
O009 C014 C01O 120.8(5) . . ?
N00K C014 C01O 118.7(5) . . ?
C01B C016 N00O 120.4(5) . . ?
C01B C016 C024 119.4(5) . . ?
C024 C016 N00O 120.2(5) . . ?
N00K C017 C9DA 113.3(6) . . ?
N00B C018 C03T 112.5(5) . . ?
C00X C019 C9 120.6(5) . . ?
C016 C01B C1AA 119.9(5) . . ?
C02J C01D N00Q 119.3(5) . . ?
C7 C01D N00Q 120.7(5) . . ?
C7 C01D C02J 120.0(5) . . ?
O02S C01E C02Q 120.4(6) . . ?
O02S C01E N1BA 120.5(7) . . ?
N1BA C01E C02Q 119.0(6) . . ?
C00Z C01F C03E 117.5(5) . . ?
C00Z C01F C3 122.1(5) . . ?
C3 C01F C03E 120.2(5) . . ?
C03F C01G C4BA 118.0(5) . . ?
C03I C01G C03F 118.2(5) . . ?
C03I C01G C4BA 123.6(5) . . ?
C02K C01H C01N 120.7(5) . . ?
C01R C01J C01K 120.5(5) . . ?
C01J C01K C24 117.6(5) . . ?
C9 C01K C01J 120.9(6) . . ?
C9 C01K C24 121.5(5) . . ?
C03I C01L C01M 118.0(6) . . ?
C03X C01L C01M 122.1(5) . . ?
C03X C01L C03I 119.4(7) . . ?
O00J C01M C01L 119.0(6) . . ?
O00J C01M N06H 123.7(7) . . ?
N06H C01M C01L 117.0(6) . . ?
N00S C01N C01H 119.3(5) . . ?
N00S C01N C031 122.8(5) . . ?
C01H C01N C031 117.6(5) . . ?
C02O C01O C014 118.9(5) . . ?
C03C C01O C014 121.4(5) . . ?
C03C C01O C02O 119.7(6) . . ?
C02R C01Q C3BA 121.5(5) . . ?
C02V C01Q C02R 121.0(5) . . ?
C02V C01Q C3BA 117.0(5) . . ?
C00X C01R C02N 118.8(5) . . ?
C01J C01R C00X 117.9(5) . . ?
C01J C01R C02N 123.2(5) . . ?
C020 C01S C03B 123.9(5) . . ?
C020 C01S C1BA 118.4(4) . . ?
C1BA C01S C03B 117.4(5) . . ?
C01X C01U C024 118.5(5) . . ?
C01X C01U C02V 120.1(5) . . ?
C02V C01U C024 121.1(5) . . ?
C02F C01V C4AA 116.3(6) . . ?
C6DA C01V C02F 121.5(7) . . ?
C6DA C01V C4AA 122.2(6) . . ?
C5 C01W C3 118.5(5) . . ?
C5 C01W C8 118.2(5) . . ?
C8 C01W C3 122.9(5) . . ?
C00U C01X C14 116.7(5) . . ?
C01U C01X C00U 121.3(5) . . ?
C01U C01X C14 122.0(5) . . ?
N00H C01Y C02X 120.2(5) . . ?
C4BA C01Y N00H 121.6(5) . . ?
C4BA C01Y C02X 118.3(5) . . ?
C028 C01Z N02Y 120.5(5) . . ?
C028 C01Z C16 119.1(5) . . ?
C16 C01Z N02Y 120.4(6) . . ?
C01S C020 C5 119.9(5) . . ?
C026 C021 C02K 118.1(5) . . ?
C033 C021 C026 117.7(5) . . ?
C033 C021 C02K 123.8(5) . . ?
C016 C024 C01U 118.0(5) . . ?
C02I C024 C016 118.5(5) . . ?
C02I C024 C01U 123.3(6) . . ?
C02I C025 N038 122.8(6) . . ?
C02I C025 C1AA 118.5(5) . . ?
C1AA C025 N038 118.6(5) . . ?
C021 C026 C13 120.1(5) . . ?
C02H C026 C021 122.2(5) . . ?
C02H C026 C13 117.6(5) . . ?
C02O C027 C0AA 119.2(5) . . ?
C7 C027 C02O 122.5(6) . . ?
C7 C027 C0AA 118.1(5) . . ?
C01Z C028 C02L 119.3(5) . . ?
C02C C028 C01Z 118.8(5) . . ?
C02C C028 C02L 121.8(6) . . ?
C031 C029 C032 118.5(5) . . ?
C028 C02C C02T 120.4(6) . . ?
C049 C02E Br02 121.2(6) . . ?
C2EA C02E Br02 121.1(5) . . ?
C2EA C02E C049 117.5(7) . . ?
C02L C02F C01V 120.0(6) . . ?
C026 C02H C03B 120.9(5) . . ?
C024 C02I C025 122.4(6) . . ?
C01D C02J C00W 119.9(5) . . ?
C01D C02J C6 116.6(5) . . ?
C6 C02J C00W 123.3(6) . . ?
C01H C02K C021 122.1(5) . . ?
C032 C02K C01H 118.7(5) . . ?
C032 C02K C021 119.1(5) . . ?
C02F C02L C028 122.7(6) . . ?
C02F C02L C03Q 119.1(5) . . ?
C03Q C02L C028 117.9(6) . . ?
C02T C02N C01R 117.3(5) . . ?
C16 C02N C01R 124.0(5) . . ?
C16 C02N C02T 118.6(5) . . ?
C027 C02O C01O 118.2(5) . . ?
C18 C02O C01O 117.3(5) . . ?
C18 C02O C027 124.1(5) . . ?
C04D N02P C04O 121.7(6) . . ?
C04D N02P C065 117.5(7) . . ?
C04O N02P C065 118.2(6) . . ?
C0BA C02Q C01E 116.6(5) . . ?
C9AA C02Q C01E 123.5(6) . . ?
C9AA C02Q C0BA 119.6(6) . . ?
C00U C02R C01Q 120.9(5) . . ?
C00U C02R C039 121.9(5) . . ?
C01Q C02R C039 116.9(5) . . ?
C02N C02T C02C 118.6(5) . . ?
N047 C02T C02C 120.2(6) . . ?
N047 C02T C02N 121.2(5) . . ?
N00S C02U C052 116.1(6) . . ?
O00V C02U N00S 120.2(7) . . ?
O00V C02U C052 123.7(6) . . ?
C01Q C02V C01U 118.5(6) . . ?
C4AA N02W C05K 117.3(7) . . ?
C4AA N02W C3AA 122.4(7) . . ?
C3AA N02W C05K 119.7(6) . . ?
C039 C02X C01Y 120.3(6) . . ?
C01Z N02Y C29 118.5(5) . . ?
C04V N02Y C01Z 120.6(5) . . ?
C04V N02Y C29 117.0(5) . . ?
C01N C031 C036 115.0(5) . . ?
C029 C031 C01N 118.9(5) . . ?
C029 C031 C036 126.0(6) . . ?
N00L C032 C029 117.7(5) . . ?
C02K C032 N00L 121.1(5) . . ?
C02K C032 C029 121.1(5) . . ?
C021 C033 C034 121.2(5) . . ?
C033 C034 C1 118.2(5) . . ?
C03B C034 C033 119.5(5) . . ?
C03B C034 C1 122.2(4) . . ?
N00Y C035 C048 119.3(6) . . ?
C039 C035 N00Y 120.6(5) . . ?
C039 C035 C048 120.0(6) . . ?
C052 C036 C031 118.4(6) . . ?
C052 C036 C9AA 121.1(5) . . ?
C9AA C036 C031 120.4(6) . . ?
C025 N038 C23 116.2(6) . . ?
C24 N038 C025 123.6(6) . . ?
C24 N038 C23 117.6(6) . . ?
C02X C039 C02R 123.5(5) . . ?
C02X C039 C035 118.5(5) . . ?
C035 C039 C02R 118.0(5) . . ?
C02H C03B C01S 122.5(5) . . ?
C02H C03B C034 118.3(5) . . ?
C034 C03B C01S 118.8(5) . . ?
C03R C03C C01O 121.6(6) . . ?
N00L C03D C03W 113.9(6) . . ?
O00G C03E N00R 122.9(6) . . ?
O00G C03E C01F 122.2(5) . . ?
N00R C03E C01F 114.9(5) . . ?
C01G C03F C6BA 120.0(5) . . ?
C03N C03F C01G 118.9(6) . . ?
C03N C03F C6BA 120.9(6) . . ?
N00H C03H C04K 115.1(6) . . ?
C01L C03I C01G 120.4(6) . . ?
C27 C03J C04K 116.9(6) . . ?
C03R C03K C04D 124.5(6) . . ?
C18 C03K C03R 118.3(6) . . ?
C18 C03K C04D 117.2(6) . . ?
C03X C03N C03F 121.4(6) . . ?
C02L C03Q C04V 120.6(5) . . ?
C30 C03Q C02L 121.4(7) . . ?
C30 C03Q C04V 117.9(6) . . ?
C03C C03R C03K 119.9(5) . . ?
C04P C03S Br04 119.4(5) . . ?
C04P C03S C3AA 119.0(6) . . ?
C3AA C03S Br04 121.6(6) . . ?
C018 C03T C03Y 116.4(6) . . ?
C7AA C03V C04F 112.2(7) . . ?
C03D C03W C11 116.4(6) . . ?
C03N C03X C01L 121.7(5) . . ?
C04G C03Y C03T 114.1(6) . . ?
C054 C044 C064 107.4(8) . . ?
C02T N047 C22 120.3(5) . . ?
C17 N047 C02T 123.5(5) . . ?
C17 N047 C22 113.6(5) . . ?
C4BA C048 C035 119.2(6) . . ?
C02E C049 N053 118.8(7) . . ?
C04J C049 C02E 119.7(7) . . ?
C04J C049 N053 121.3(7) . . ?
O01P C04D N02P 119.9(7) . . ?
O01P C04D C03K 120.3(6) . . ?
N02P C04D C03K 119.7(6) . . ?
C8AA C04F C03V 115.0(7) . . ?
C03Y C04G C05J 110.4(6) . . ?
C049 C04J C055 120.5(7) . . ?
C03J C04K C03H 119.4(6) . . ?
N00Y C04L C04S 108.1(6) . . ?
N02P C04O C055 119.0(7) . . ?
C2EA C04O N02P 124.2(6) . . ?
C2EA C04O C055 116.1(7) . . ?
C03S C04P C2AA 122.2(6) . . ?
C4DA C04R C5AA 112.2(6) . . ?
C05E C04S C04L 119.8(7) . . ?
C2CA C04T Br07 114.2(8) . . ?
C8DA C04T Br07 117.3(8) . . ?
C8DA C04T C2CA 127.4(10) . . ?
C0BA C04U C052 119.5(6) . . ?
O00F C04V N02Y 119.0(7) . . ?
O00F C04V C03Q 123.7(6) . . ?
N02Y C04V C03Q 117.3(5) . . ?
N00O C04Y C1CA 111.6(6) . . ?
C036 C052 C02U 124.5(6) . . ?
C036 C052 C04U 119.9(7) . . ?
C04U C052 C02U 115.6(6) . . ?
C049 N053 C06I 118.6(8) . . ?
C044 C054 C5DA 114.8(8) . . ?
C04J C055 Br03 117.4(5) . . ?
C04J C055 C04O 121.6(7) . . ?
C04O C055 Br03 121.0(6) . . ?
N00Q C056 C6AA 111.8(6) . . ?
C8DA N058 C9EA 116.0(10) . . ?
C6EA C05B C7EA 114.6(12) . . ?
C04S C05E C5BA 120.9(8) . . ?
C3DA C05J C04G 112.0(7) . . ?
C25 C05K N02W 116.4(7) . . ?
C19 C05N C1DA 117.6(7) . . ?
C05P C05O Br05 118.6(8) . . ?
C05P C05O C3CA 124.4(11) . . ?
C3CA C05O Br05 116.9(8) . . ?
C05O C05P C8DA 119.8(10) . . ?
C29 C05U C19 113.1(7) . . ?
C3EA C05W C9CA 117.4(15) . . ?
C4 C060 C3DA 119.3(7) . . ?
C044 C064 C7DA 117.7(7) . . ?
N02P C065 C47 120.4(9) . . ?
C9CA C06D N1BA 113.2(8) . . ?
C9BA C06E C20 117.5(9) . . ?
C01M N06H C3CA 121.5(6) . . ?
C01M N06H C2DA 115.1(7) . . ?
C3CA N06H C2DA 120.2(7) . . ?
N053 C06I C43 114.3(10) . . ?
C019 C9 C01K 118.7(5) . . ?
C019 C9 C1AA 122.7(5) . . ?
C01K C9 C1AA 118.6(5) . . ?
C02N C16 C01Z 119.3(5) . . ?
O00N C17 C00X 122.2(5) . . ?
O00N C17 N047 122.6(6) . . ?
N047 C17 C00X 115.3(5) . . ?
C26 C22 N047 114.1(6) . . ?
O00M C24 C01K 122.4(6) . . ?
O00M C24 N038 122.0(6) . . ?
N038 C24 C01K 115.6(5) . . ?
N00B C1BA C01S 120.7(5) . . ?
C8 C1BA N00B 121.0(5) . . ?
C8 C1BA C01S 118.3(5) . . ?
C012 C3 C01W 122.5(5) . . ?
C01F C3 C012 117.0(5) . . ?
C01F C3 C01W 120.3(5) . . ?
C01W C5 N00R 119.8(4) . . ?
C01W C5 C020 120.0(5) . . ?
C020 C5 N00R 120.1(5) . . ?
C1BA C8 C01W 121.4(5) . . ?
C04O C2EA C02E 124.0(6) . . ?
C01V C6DA C30 121.0(6) . . ?
C03Q C30 C6DA 117.0(6) . . ?
O00A C1 N00B 120.4(5) . . ?
O00A C1 C034 122.5(5) . . ?
N00B C1 C034 117.1(5) . . ?
N00K C0AA C027 120.2(5) . . ?
C6 C0AA N00K 122.6(6) . . ?
C6 C0AA C027 117.2(5) . . ?
C01B C1AA C9 122.0(5) . . ?
C025 C1AA C01B 117.6(5) . . ?
C025 C1AA C9 120.3(5) . . ?
N00R C4 C060 114.5(7) . . ?
C04P C2AA C8BA 118.5(7) . . ?
C04P C2AA N12 119.3(7) . . ?
C8BA C2AA N12 122.2(8) . . ?
C0AA C6 C02J 122.5(6) . . ?
C01D C7 C027 120.3(6) . . ?
O015 C4AA C01V 118.5(7) . . ?
O015 C4AA N02W 121.8(8) . . ?
N02W C4AA C01V 119.6(7) . . ?
C03S C3AA N02W 120.7(6) . . ?
C10 C3AA N02W 118.9(6) . . ?
C10 C3AA C03S 120.0(7) . . ?
C3AA C10 C8BA 119.4(6) . . ?
C2AA C8BA Br1 121.5(6) . . ?
C2AA C8BA C10 119.3(6) . . ?
C10 C8BA Br1 118.8(5) . . ?
O00E C13 N00L 124.4(6) . . ?
O00E C13 C026 120.3(5) . . ?
N00L C13 C026 115.0(5) . . ?
O00D C14 N00O 120.3(5) . . ?
O00D C14 C01X 122.8(5) . . ?
N00O C14 C01X 116.9(5) . . ?
C02O C18 C03K 123.1(6) . . ?
N038 C23 C1EA 114.8(9) . . ?
N00S C28 C0EA 114.8(6) . . ?
C0EA C5AA C04R 118.7(6) . . ?
C04U C0BA C02Q 119.6(6) . . ?
N00H C6BA C03F 118.7(6) . . ?
O01I C6BA N00H 119.6(7) . . ?
O01I C6BA C03F 121.6(6) . . ?
C01E N1BA C06D 120.9(6) . . ?
C01E N1BA C0FA 121.4(6) . . ?
C0FA N1BA C06D 116.5(7) . . ?
C02Q C9AA C036 120.2(6) . . ?
C03V C7AA C6AA 112.9(6) . . ?
N00Y C3BA C01Q 115.3(5) . . ?
O023 C3BA N00Y 123.4(6) . . ?
O023 C3BA C01Q 121.3(5) . . ?
C05E C5BA C27 114.6(8) . . ?
C01Y C4BA C01G 118.3(5) . . ?
C01Y C4BA C048 118.7(5) . . ?
C048 C4BA C01G 122.9(5) . . ?
C4DA C11 C03W 117.1(7) . . ?
C2AA N12 C2BA 119.4(8) . . ?
C7AA C6AA C056 116.4(6) . . ?
C9DA C8AA C04F 115.1(7) . . ?
C26 C7BA C1DA 119.2(7) . . ?
C05U C19 C05N 119.2(8) . . ?
C05K C25 C7DA 115.8(9) . . ?
C7BA C26 C22 118.9(7) . . ?
C03J C27 C5BA 110.3(7) . . ?
C4CA C0FA N1BA 118.9(9) . . ?
C4CA C0FA C5CA 116.6(9) . . ?
C5CA C0FA N1BA 123.8(9) . . ?
C05U C29 N02Y 121.2(8) . . ?
N12 C2BA C5DA 112.2(9) . . ?
C0FA C4CA C7CA 119.0(10) . . ?
C05O C3CA N06H 123.6(9) . . ?
C05O C3CA C2CA 115.1(8) . . ?
N06H C3CA C2CA 119.7(8) . . ?
C1CA C0CA C9BA 117.7(7) . . ?
C0CA C1CA C04Y 118.2(7) . . ?
C06E C9BA C0CA 116.7(8) . . ?
C04T C2CA C3CA 118.7(9) . . ?
C1EA C20 C06E 118.8(11) . . ?
C5CA C6CA C8CA 122.7(11) . . ?
C0FA C5CA Br06 115.8(8) . . ?
C6CA C5CA Br06 120.7(9) . . ?
C6CA C5CA C0FA 122.4(12) . . ?
C4CA C7CA Br08 117.4(8) . . ?
C8CA C7CA Br08 120.1(8) . . ?
C8CA C7CA C4CA 122.2(10) . . ?
C7BA C1DA C05N 115.3(7) . . ?
C06D C9CA C05W 123.1(12) . . ?
C8CA N0DA C36 119.0(9) . . ?
C6CA C8CA C7CA 116.0(9) . . ?
N0DA C8CA C6CA 119.1(10) . . ?
N0DA C8CA C7CA 124.8(11) . . ?
C11 C4DA C04R 116.3(6) . . ?
C060 C3DA C05J 117.0(7) . . ?
C8AA C9DA C017 117.0(7) . . ?
C2BA C5DA C054 118.8(8) . . ?
C25 C7DA C064 109.8(9) . . ?
C4EA C2DA N06H 116.6(10) . . ?
C04T C8DA N058 124.9(12) . . ?
C04T C8DA C05P 112.3(9) . . ?
N058 C8DA C05P 122.5(10) . . ?
C5AA C0EA C28 117.3(6) . . ?
C20 C1EA C23 118.9(10) . . ?
C05W C3EA C40 110.4(16) . . ?
C05B C7EA C8EA 119.0(13) . . ?
C8EA C9EA N058 113.3(10) . . ?
C6EA C5EA C4EA 122.3(13) . . ?
C9EA C8EA C7EA 116.6(13) . . ?
C05B C6EA C5EA 119.5(13) . . ?
C2DA C4EA C5EA 132.6(12) . . ?
C06I C43 C7FA 118.9(11) . . ?
C6FA C47 C065 113.6(10) . . ?
C4FA C3FA C36 117.5(13) . . ?
C40 C4FA C3FA 111.3(13) . . ?
N0DA C36 C3FA 113.3(11) . . ?
C4FA C40 C3EA 112.0(12) . . ?
C99 C7FA C43 120.5(13) . . ?
C37 C6FA C47 133.9(12) . . ?
C6FA C37 C99 141.2(14) . . ?
C7FA C99 C37 118.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br02 C02E C049 C04J -177.3(6) . . . . ?
Br02 C02E C049 N053 7.9(10) . . . . ?
Br02 C02E C2EA C04O -177.3(6) . . . . ?
Br04 C03S C04P C2AA 180.0(5) . . . . ?
Br04 C03S C3AA N02W 15.5(10) . . . . ?
Br04 C03S C3AA C10 -172.1(5) . . . . ?
Br05 C05O C05P C8DA -174.5(7) . . . . ?
Br05 C05O C3CA N06H 18.7(12) . . . . ?
Br05 C05O C3CA C2CA -175.9(6) . . . . ?
Br07 C04T C2CA C3CA -175.8(6) . . . . ?
Br07 C04T C8DA N058 -1.4(14) . . . . ?
Br07 C04T C8DA C05P -175.8(7) . . . . ?
Br08 C7CA C8CA C6CA -178.0(8) . . . . ?
Br08 C7CA C8CA N0DA 3.9(15) . . . . ?
O009 C014 C01O C02O -164.3(6) . . . . ?
O009 C014 C01O C03C 15.3(9) . . . . ?
N00B C018 C03T C03Y 69.8(7) . . . . ?
N00B C1BA C8 C01W 164.5(5) . . . . ?
C00C N00Q C01D C02J -13.4(9) . . . . ?
C00C N00Q C01D C7 166.3(6) . . . . ?
C00C N00Q C056 C6AA 81.1(7) . . . . ?
N00H C01Y C02X C039 165.0(6) . . . . ?
N00H C01Y C4BA C01G 17.1(9) . . . . ?
N00H C01Y C4BA C048 -158.7(6) . . . . ?
N00H C03H C04K C03J 74.2(8) . . . . ?
O00J C01M N06H C3CA -164.6(8) . . . . ?
O00J C01M N06H C2DA -4.7(12) . . . . ?
N00K C014 C01O C02O 16.1(8) . . . . ?
N00K C014 C01O C03C -164.3(5) . . . . ?
N00K C017 C9DA C8AA 69.2(8) . . . . ?
N00K C0AA C6 C02J 162.5(6) . . . . ?
N00L C03D C03W C11 -57.9(8) . . . . ?
N00O C016 C01B C1AA 163.6(5) . . . . ?
N00O C016 C024 C01U 15.9(8) . . . . ?
N00O C016 C024 C02I -159.7(5) . . . . ?
N00O C04Y C1CA C0CA 68.0(9) . . . . ?
N00Q C00C C013 C00W 8.0(9) . . . . ?
N00Q C00C C013 C012 -173.5(5) . . . . ?
N00Q C01D C02J C00W 15.5(9) . . . . ?
N00Q C01D C02J C6 -160.5(5) . . . . ?
N00Q C01D C7 C027 166.6(5) . . . . ?
N00Q C056 C6AA C7AA 73.7(7) . . . . ?
N00S C01N C031 C029 -155.7(6) . . . . ?
N00S C01N C031 C036 21.6(9) . . . . ?
N00S C02U C052 C036 15.0(10) . . . . ?
N00S C02U C052 C04U -167.6(6) . . . . ?
N00S C28 C0EA C5AA 75.7(7) . . . . ?
C00U C01X C14 O00D 10.6(8) . . . . ?
C00U C01X C14 N00O -172.3(5) . . . . ?
C00U C02R C039 C02X -12.6(9) . . . . ?
C00U C02R C039 C035 168.9(6) . . . . ?
O00V C02U C052 C036 -164.6(7) . . . . ?
O00V C02U C052 C04U 12.8(11) . . . . ?
C00W C00Z C01F C03E -176.8(6) . . . . ?
C00W C00Z C01F C3 -1.8(9) . . . . ?
C00W C02J C6 C0AA 179.1(6) . . . . ?
C00X C019 C9 C01K 3.1(8) . . . . ?
C00X C019 C9 C1AA -179.0(5) . . . . ?
C00X C01R C02N C02T -10.7(8) . . . . ?
C00X C01R C02N C16 169.0(5) . . . . ?
N00Y C035 C039 C02R 20.0(9) . . . . ?
N00Y C035 C039 C02X -158.6(6) . . . . ?
N00Y C035 C048 C4BA 165.1(6) . . . . ?
N00Y C04L C04S C05E -57.2(9) . . . . ?
C00Z C00W C013 C00C 176.0(5) . . . . ?
C00Z C00W C013 C012 -2.4(8) . . . . ?
C00Z C00W C02J C01D 172.0(6) . . . . ?
C00Z C00W C02J C6 -12.3(10) . . . . ?
C00Z C01F C03E O00G 8.8(10) . . . . ?
C00Z C01F C03E N00R -173.2(6) . . . . ?
C00Z C01F C3 C012 2.9(8) . . . . ?
C00Z C01F C3 C01W 177.1(5) . . . . ?
C013 C00C N00Q C01D 1.6(9) . . . . ?
C013 C00C N00Q C056 -163.0(6) . . . . ?
C013 C00W C00Z C01F 1.5(9) . . . . ?
C013 C00W C02J C01D -6.1(8) . . . . ?
C013 C00W C02J C6 169.6(6) . . . . ?
C013 C012 C3 C01F -3.8(8) . . . . ?
C013 C012 C3 C01W -177.8(5) . . . . ?
C014 N00K C017 C9DA 83.7(7) . . . . ?
C014 N00K C0AA C027 -9.8(9) . . . . ?
C014 N00K C0AA C6 172.4(6) . . . . ?
C014 C01O C02O C027 -7.1(8) . . . . ?
C014 C01O C02O C18 -179.9(5) . . . . ?
C014 C01O C03C C03R 179.9(5) . . . . ?
C016 N00O C04Y C1CA -84.5(7) . . . . ?
C016 N00O C14 O00D 176.9(5) . . . . ?
C016 N00O C14 C01X -0.3(8) . . . . ?
C016 C01B C1AA C025 -3.4(8) . . . . ?
C016 C01B C1AA C9 179.2(5) . . . . ?
C016 C024 C02I C025 -4.3(10) . . . . ?
C017 N00K C014 O009 6.5(9) . . . . ?
C017 N00K C014 C01O -174.0(6) . . . . ?
C017 N00K C0AA C027 156.3(6) . . . . ?
C017 N00K C0AA C6 -21.4(9) . . . . ?
C018 N00B C1BA C01S 153.6(5) . . . . ?
C018 N00B C1BA C8 -24.1(8) . . . . ?
C018 N00B C1 O00A 11.9(8) . . . . ?
C018 N00B C1 C034 -166.9(5) . . . . ?
C018 C03T C03Y C04G -91.3(8) . . . . ?
C019 C00X C01R C01J -0.1(8) . . . . ?
C019 C00X C01R C02N 179.6(5) . . . . ?
C019 C00X C17 O00N 9.4(10) . . . . ?
C019 C00X C17 N047 -171.3(6) . . . . ?
C019 C9 C1AA C01B -7.4(9) . . . . ?
C019 C9 C1AA C025 175.3(6) . . . . ?
C01B C016 C024 C01U -167.0(5) . . . . ?
C01B C016 C024 C02I 17.5(8) . . . . ?
C01D N00Q C056 C6AA -84.2(7) . . . . ?
C01D C02J C6 C0AA -5.1(9) . . . . ?
C01E C02Q C0BA C04U 168.9(6) . . . . ?
C01E C02Q C9AA C036 -170.1(6) . . . . ?
C01E N1BA C0FA C4CA 73.7(12) . . . . ?
C01E N1BA C0FA C5CA -117.0(10) . . . . ?
C01G C03F C03N C03X -0.8(9) . . . . ?
C01G C03F C6BA N00H 16.6(9) . . . . ?
C01G C03F C6BA O01I -162.7(7) . . . . ?
C01H C01N C031 C029 18.5(9) . . . . ?
C01H C01N C031 C036 -164.3(6) . . . . ?
C01H C02K C032 N00L -154.1(6) . . . . ?
C01H C02K C032 C029 21.2(10) . . . . ?
C01J C01K C9 C019 -3.2(8) . . . . ?
C01J C01K C9 C1AA 178.9(5) . . . . ?
C01J C01K C24 O00M 3.8(11) . . . . ?
C01J C01K C24 N038 -177.1(7) . . . . ?
C01J C01R C02N C02T 169.0(6) . . . . ?
C01J C01R C02N C16 -11.3(9) . . . . ?
C01K C01J C01R C00X 0.0(8) . . . . ?
C01K C01J C01R C02N -179.7(5) . . . . ?
C01K C9 C1AA C01B 170.5(5) . . . . ?
C01K C9 C1AA C025 -6.8(9) . . . . ?
C01L C01M N06H C3CA 20.8(11) . . . . ?
C01L C01M N06H C2DA -179.3(8) . . . . ?
C01M C01L C03I C01G -170.9(6) . . . . ?
C01M C01L C03X C03N 170.1(6) . . . . ?
C01M N06H C3CA C05O -118.9(10) . . . . ?
C01M N06H C3CA C2CA 76.3(11) . . . . ?
C01M N06H C2DA C4EA -179.9(11) . . . . ?
C01N N00S C02U O00V 177.1(7) . . . . ?
C01N N00S C02U C052 -2.5(10) . . . . ?
C01N N00S C28 C0EA -76.5(7) . . . . ?
C01N C01H C02K C021 173.8(6) . . . . ?
C01N C01H C02K C032 -10.7(10) . . . . ?
C01N C031 C036 C052 -9.0(8) . . . . ?
C01N C031 C036 C9AA 166.9(6) . . . . ?
C01O C02O C18 C03K 1.7(9) . . . . ?
C01O C03C C03R C03K -1.6(9) . . . . ?
C01Q C02R C039 C02X 173.2(6) . . . . ?
C01Q C02R C039 C035 -5.3(9) . . . . ?
C01R C00X C019 C9 -1.5(8) . . . . ?
C01R C00X C17 O00N -165.8(7) . . . . ?
C01R C00X C17 N047 13.5(9) . . . . ?
C01R C01J C01K C9 1.7(9) . . . . ?
C01R C01J C01K C24 -175.8(6) . . . . ?
C01R C02N C02T C02C -162.6(5) . . . . ?
C01R C02N C02T N047 19.1(8) . . . . ?
C01R C02N C16 C01Z 178.3(6) . . . . ?
C01S C020 C5 N00R 166.4(5) . . . . ?
C01S C020 C5 C01W -9.6(8) . . . . ?
C01S C1BA C8 C01W -13.2(8) . . . . ?
C01U C01X C14 O00D -167.1(6) . . . . ?
C01U C01X C14 N00O 10.1(8) . . . . ?
C01U C024 C02I C025 -179.6(6) . . . . ?
C01V C02F C02L C028 -172.0(6) . . . . ?
C01V C02F C02L C03Q 0.7(9) . . . . ?
C01V C6DA C30 C03Q 3.7(10) . . . . ?
C01X C00U C02R C01Q 0.4(9) . . . . ?
C01X C00U C02R C039 -173.6(5) . . . . ?
C01X C01U C024 C016 -6.4(8) . . . . ?
C01X C01U C024 C02I 169.0(6) . . . . ?
C01X C01U C02V C01Q -1.3(9) . . . . ?
C01Y N00H C03H C04K -73.8(7) . . . . ?
C01Y N00H C6BA O01I 172.7(7) . . . . ?
C01Y N00H C6BA C03F -6.6(9) . . . . ?
C01Y C02X C039 C02R 176.5(6) . . . . ?
C01Y C02X C039 C035 -5.0(9) . . . . ?
C01Z C028 C02C C02T -6.4(9) . . . . ?
C01Z C028 C02L C02F 163.1(6) . . . . ?
C01Z C028 C02L C03Q -9.7(9) . . . . ?
C01Z N02Y C04V O00F 170.8(6) . . . . ?
C01Z N02Y C04V C03Q -11.2(9) . . . . ?
C01Z N02Y C29 C05U -81.0(8) . . . . ?
C020 C01S C03B C02H -20.0(9) . . . . ?
C020 C01S C03B C034 167.0(5) . . . . ?
C020 C01S C1BA N00B -158.1(5) . . . . ?
C020 C01S C1BA C8 19.6(8) . . . . ?
C021 C026 C02H C03B 0.4(10) . . . . ?
C021 C026 C13 O00E -161.5(7) . . . . ?
C021 C026 C13 N00L 12.1(9) . . . . ?
C021 C02K C032 N00L 21.6(9) . . . . ?
C021 C02K C032 C029 -163.2(6) . . . . ?
C021 C033 C034 C03B -3.1(9) . . . . ?
C021 C033 C034 C1 179.4(5) . . . . ?
C024 C016 C01B C1AA -13.5(8) . . . . ?
C024 C01U C01X C00U 175.8(5) . . . . ?
C024 C01U C01X C14 -6.6(8) . . . . ?
C024 C01U C02V C01Q -174.3(6) . . . . ?
C025 N038 C24 O00M -177.3(8) . . . . ?
C025 N038 C24 C01K 3.6(11) . . . . ?
C025 N038 C23 C1EA -77.1(9) . . . . ?
C026 C021 C02K C01H 168.9(6) . . . . ?
C026 C021 C02K C032 -6.6(9) . . . . ?
C026 C021 C033 C034 2.7(9) . . . . ?
C026 C02H C03B C01S -173.8(6) . . . . ?
C026 C02H C03B C034 -0.7(9) . . . . ?
C027 C02O C18 C03K -170.7(6) . . . . ?
C027 C0AA C6 C02J -15.3(9) . . . . ?
C028 C01Z N02Y C04V -6.6(9) . . . . ?
C028 C01Z N02Y C29 150.3(7) . . . . ?
C028 C01Z C16 C02N -18.1(9) . . . . ?
C028 C02C C02T C02N -13.6(9) . . . . ?
C028 C02C C02T N047 164.7(6) . . . . ?
C028 C02L C03Q C04V -8.3(9) . . . . ?
C028 C02L C03Q C30 175.0(6) . . . . ?
C029 C031 C036 C052 168.0(6) . . . . ?
C029 C031 C036 C9AA -16.1(9) . . . . ?
C02C C028 C02L C02F -20.7(9) . . . . ?
C02C C028 C02L C03Q 166.5(6) . . . . ?
C02C C02T N047 C17 170.8(6) . . . . ?
C02C C02T N047 C22 -28.9(9) . . . . ?
C02E C049 C04J C055 -5.5(12) . . . . ?
C02E C049 N053 C06I 124.7(9) . . . . ?
C02F C01V C6DA C30 -1.2(10) . . . . ?
C02F C01V C4AA O015 48.7(9) . . . . ?
C02F C01V C4AA N02W -128.7(7) . . . . ?
C02F C02L C03Q C04V 178.7(6) . . . . ?
C02F C02L C03Q C30 2.0(9) . . . . ?
C02H C026 C13 O00E 16.5(10) . . . . ?
C02H C026 C13 N00L -170.0(6) . . . . ?
C02I C025 N038 C24 167.8(8) . . . . ?
C02I C025 N038 C23 -31.0(12) . . . . ?
C02I C025 C1AA C01B 16.2(9) . . . . ?
C02I C025 C1AA C9 -166.3(6) . . . . ?
C02J C00W C00Z C01F -176.6(6) . . . . ?
C02J C00W C013 C00C -5.7(8) . . . . ?
C02J C00W C013 C012 175.8(5) . . . . ?
C02J C01D C7 C027 -13.7(9) . . . . ?
C02K C01H C01N N00S 165.5(6) . . . . ?
C02K C01H C01N C031 -8.9(9) . . . . ?
C02K C021 C026 C02H 172.1(6) . . . . ?
C02K C021 C026 C13 -10.0(9) . . . . ?
C02K C021 C033 C034 -170.3(6) . . . . ?
C02L C028 C02C C02T 177.3(6) . . . . ?
C02L C03Q C04V O00F -163.3(6) . . . . ?
C02L C03Q C04V N02Y 18.8(9) . . . . ?
C02L C03Q C30 C6DA -4.1(10) . . . . ?
C02N C02T N047 C17 -10.9(10) . . . . ?
C02N C02T N047 C22 149.4(6) . . . . ?
C02O C01O C03C C03R -0.5(8) . . . . ?
C02O C027 C0AA N00K 18.9(8) . . . . ?
C02O C027 C0AA C6 -163.3(5) . . . . ?
C02O C027 C7 C01D 177.5(5) . . . . ?
N02P C04O C055 Br03 17.8(10) . . . . ?
N02P C04O C055 C04J -163.6(7) . . . . ?
N02P C04O C2EA C02E 164.9(7) . . . . ?
N02P C065 C47 C6FA 65.7(15) . . . . ?
C02Q C01E N1BA C06D -170.8(8) . . . . ?
C02Q C01E N1BA C0FA 21.6(12) . . . . ?
C02R C00U C01X C01U -2.1(8) . . . . ?
C02R C00U C01X C14 -179.8(5) . . . . ?
C02R C01Q C02V C01U -0.4(10) . . . . ?
C02R C01Q C3BA N00Y 18.3(10) . . . . ?
C02R C01Q C3BA O023 -162.2(8) . . . . ?
O02S C01E C02Q C0BA -104.9(8) . . . . ?
O02S C01E C02Q C9AA 68.4(9) . . . . ?
O02S C01E N1BA C06D 4.6(12) . . . . ?
O02S C01E N1BA C0FA -163.0(9) . . . . ?
C02T C02N C16 C01Z -2.0(8) . . . . ?
C02T N047 C17 O00N 173.7(7) . . . . ?
C02T N047 C17 C00X -5.5(9) . . . . ?
C02T N047 C22 C26 -81.5(8) . . . . ?
C02U N00S C01N C01H 170.2(6) . . . . ?
C02U N00S C01N C031 -15.7(10) . . . . ?
C02U N00S C28 C0EA 91.2(8) . . . . ?
C02V C01Q C02R C00U 0.9(9) . . . . ?
C02V C01Q C02R C039 175.1(6) . . . . ?
C02V C01Q C3BA N00Y -170.3(6) . . . . ?
C02V C01Q C3BA O023 9.2(11) . . . . ?
C02V C01U C01X C00U 2.7(9) . . . . ?
C02V C01U C01X C14 -179.8(6) . . . . ?
C02V C01U C024 C016 166.7(6) . . . . ?
C02V C01U C024 C02I -17.9(9) . . . . ?
N02W C05K C25 C7DA 70.8(11) . . . . ?
N02W C3AA C10 C8BA 167.2(6) . . . . ?
C02X C01Y C4BA C01G -162.5(5) . . . . ?
C02X C01Y C4BA C048 21.7(8) . . . . ?
N02Y C01Z C028 C02C -158.8(6) . . . . ?
N02Y C01Z C028 C02L 17.5(9) . . . . ?
N02Y C01Z C16 C02N 163.1(6) . . . . ?
C031 C029 C032 N00L 164.1(6) . . . . ?
C031 C029 C032 C02K -11.3(9) . . . . ?
C031 C036 C052 C02U -8.7(10) . . . . ?
C031 C036 C052 C04U 174.0(6) . . . . ?
C031 C036 C9AA C02Q -175.5(6) . . . . ?
C032 N00L C03D C03W -54.0(8) . . . . ?
C032 N00L C13 O00E 175.7(7) . . . . ?
C032 N00L C13 C026 2.4(10) . . . . ?
C032 C029 C031 C01N -8.8(9) . . . . ?
C032 C029 C031 C036 174.3(6) . . . . ?
C033 C021 C026 C02H -1.4(9) . . . . ?
C033 C021 C026 C13 176.5(6) . . . . ?
C033 C021 C02K C01H -18.0(10) . . . . ?
C033 C021 C02K C032 166.4(6) . . . . ?
C033 C034 C03B C01S 175.4(5) . . . . ?
C033 C034 C03B C02H 2.0(8) . . . . ?
C033 C034 C1 O00A 9.6(9) . . . . ?
C033 C034 C1 N00B -171.6(5) . . . . ?
C035 N00Y C04L C04S -54.2(8) . . . . ?
C035 N00Y C3BA C01Q -3.5(10) . . . . ?
C035 N00Y C3BA O023 177.1(8) . . . . ?
C035 C048 C4BA C01G 176.4(6) . . . . ?
C035 C048 C4BA C01Y -8.0(9) . . . . ?
N038 C025 C02I C024 165.5(7) . . . . ?
N038 C025 C1AA C01B -162.0(6) . . . . ?
N038 C025 C1AA C9 15.4(10) . . . . ?
N038 C23 C1EA C20 69.4(13) . . . . ?
C039 C035 C048 C4BA -12.6(10) . . . . ?
C03B C01S C020 C5 179.1(5) . . . . ?
C03B C01S C1BA N00B 15.0(8) . . . . ?
C03B C01S C1BA C8 -167.3(5) . . . . ?
C03B C034 C1 O00A -167.8(6) . . . . ?
C03B C034 C1 N00B 11.0(8) . . . . ?
C03C C01O C02O C027 173.3(5) . . . . ?
C03C C01O C02O C18 0.5(8) . . . . ?
C03D N00L C032 C029 -29.7(9) . . . . ?
C03D N00L C032 C02K 145.7(6) . . . . ?
C03D N00L C13 O00E 10.1(11) . . . . ?
C03D N00L C13 C026 -163.2(6) . . . . ?
C03D C03W C11 C4DA 88.3(9) . . . . ?
C03E N00R C5 C01W -10.4(9) . . . . ?
C03E N00R C5 C020 173.6(6) . . . . ?
C03E N00R C4 C060 84.6(7) . . . . ?
C03E C01F C3 C012 177.7(5) . . . . ?
C03E C01F C3 C01W -8.1(8) . . . . ?
C03F C01G C03I C01L -0.4(8) . . . . ?
C03F C01G C4BA C01Y -6.7(8) . . . . ?
C03F C01G C4BA C048 168.9(6) . . . . ?
C03F C03N C03X C01L 1.2(10) . . . . ?
C03H N00H C01Y C02X -27.8(9) . . . . ?
C03H N00H C01Y C4BA 152.5(6) . . . . ?
C03H N00H C6BA O01I 9.5(10) . . . . ?
C03H N00H C6BA C03F -169.8(6) . . . . ?
C03I C01G C03F C03N 0.4(8) . . . . ?
C03I C01G C03F C6BA 174.9(6) . . . . ?
C03I C01G C4BA C01Y 168.4(6) . . . . ?
C03I C01G C4BA C048 -15.9(9) . . . . ?
C03I C01L C01M O00J 74.8(8) . . . . ?
C03I C01L C01M N06H -110.3(7) . . . . ?
C03I C01L C03X C03N -1.2(10) . . . . ?
C03N C03F C6BA N00H -169.1(6) . . . . ?
C03N C03F C6BA O01I 11.7(10) . . . . ?
C03R C03K C04D O01P -126.3(7) . . . . ?
C03R C03K C04D N02P 50.3(9) . . . . ?
C03R C03K C18 C02O -3.7(9) . . . . ?
C03S C04P C2AA C8BA -10.2(10) . . . . ?
C03S C04P C2AA N12 171.8(7) . . . . ?
C03S C3AA C10 C8BA -5.3(10) . . . . ?
C03T C03Y C04G C05J 158.9(6) . . . . ?
C03V C04F C8AA C9DA 165.4(7) . . . . ?
C03V C7AA C6AA C056 -94.1(8) . . . . ?
C03W C11 C4DA C04R 54.8(10) . . . . ?
C03X C01L C01M O00J -96.6(8) . . . . ?
C03X C01L C01M N06H 78.2(9) . . . . ?
C03X C01L C03I C01G 0.8(9) . . . . ?
C03Y C04G C05J C3DA -171.2(6) . . . . ?
C044 C054 C5DA C2BA 71.7(12) . . . . ?
C044 C064 C7DA C25 69.1(12) . . . . ?
N047 C22 C26 C7BA 66.9(8) . . . . ?
C048 C035 C039 C02R -162.4(6) . . . . ?
C048 C035 C039 C02X 19.0(10) . . . . ?
C049 C02E C2EA C04O -1.9(10) . . . . ?
C049 C04J C055 Br03 176.9(6) . . . . ?
C049 C04J C055 C04O -1.7(12) . . . . ?
C049 N053 C06I C43 -41.0(14) . . . . ?
C04D N02P C04O C055 -132.0(7) . . . . ?
C04D N02P C04O C2EA 58.4(10) . . . . ?
C04D N02P C065 C47 -155.7(8) . . . . ?
C04D C03K C03R C03C -176.3(6) . . . . ?
C04D C03K C18 C02O 176.2(6) . . . . ?
C04F C03V C7AA C6AA 158.2(7) . . . . ?
C04F C8AA C9DA C017 -93.1(9) . . . . ?
C04G C05J C3DA C060 161.4(7) . . . . ?
C04J C049 N053 C06I -50.0(11) . . . . ?
C04K C03J C27 C5BA 167.5(7) . . . . ?
C04L N00Y C035 C039 148.3(7) . . . . ?
C04L N00Y C035 C048 -29.4(10) . . . . ?
C04L N00Y C3BA C01Q -168.3(7) . . . . ?
C04L N00Y C3BA O023 12.2(12) . . . . ?
C04L C04S C05E C5BA 86.4(11) . . . . ?
C04O N02P C04D O01P -168.1(7) . . . . ?
C04O N02P C04D C03K 15.3(9) . . . . ?
C04O N02P C065 C47 6.1(11) . . . . ?
C04P C03S C3AA N02W -163.7(7) . . . . ?
C04P C03S C3AA C10 8.7(11) . . . . ?
C04P C2AA C8BA Br1 -174.7(5) . . . . ?
C04P C2AA C8BA C10 13.4(10) . . . . ?
C04P C2AA N12 C2BA -50.4(10) . . . . ?
C04R C5AA C0EA C28 -94.6(8) . . . . ?
C04S C05E C5BA C27 56.8(12) . . . . ?
C04V N02Y C29 C05U 76.7(9) . . . . ?
C04V C03Q C30 C6DA 179.2(6) . . . . ?
C04Y N00O C016 C01B -21.1(8) . . . . ?
C04Y N00O C016 C024 156.0(6) . . . . ?
C04Y N00O C14 O00D 7.9(8) . . . . ?
C04Y N00O C14 C01X -169.4(5) . . . . ?
C052 C036 C9AA C02Q 0.3(9) . . . . ?
C052 C04U C0BA C02Q 3.0(10) . . . . ?
N053 C049 C04J C055 169.1(7) . . . . ?
N053 C06I C43 C7FA -48.7(17) . . . . ?
C054 C044 C064 C7DA 86.8(11) . . . . ?
C055 C04O C2EA C02E -4.9(10) . . . . ?
C056 N00Q C01D C02J 151.4(6) . . . . ?
C056 N00Q C01D C7 -29.0(8) . . . . ?
N058 C9EA C8EA C7EA -51.8(17) . . . . ?
C05B C7EA C8EA C9EA 174.1(12) . . . . ?
C05E C5BA C27 C03J 172.5(8) . . . . ?
C05K N02W C4AA O015 0.0(11) . . . . ?
C05K N02W C4AA C01V 177.3(7) . . . . ?
C05K N02W C3AA C03S 66.3(10) . . . . ?
C05K N02W C3AA C10 -106.1(8) . . . . ?
C05K C25 C7DA C064 -174.7(8) . . . . ?
C05O C05P C8DA C04T -16.5(14) . . . . ?
C05O C05P C8DA N058 168.9(10) . . . . ?
C05O C3CA C2CA C04T -2.2(12) . . . . ?
C05P C05O C3CA N06H -163.8(9) . . . . ?
C05P C05O C3CA C2CA 1.7(14) . . . . ?
C05W C3EA C40 C4FA 81.2(17) . . . . ?
C064 C044 C054 C5DA 172.8(7) . . . . ?
C065 N02P C04D O01P -7.0(10) . . . . ?
C065 N02P C04D C03K 176.5(6) . . . . ?
C065 N02P C04O C055 67.0(9) . . . . ?
C065 N02P C04O C2EA -102.6(8) . . . . ?
C065 C47 C6FA C37 176.7(18) . . . . ?
C06D N1BA C0FA C4CA -94.4(10) . . . . ?
C06D N1BA C0FA C5CA 74.9(13) . . . . ?
C06E C20 C1EA C23 -92.7(15) . . . . ?
N06H C3CA C2CA C04T 163.9(8) . . . . ?
N06H C2DA C4EA C5EA 67(2) . . . . ?
C06I C43 C7FA C99 -179.9(12) . . . . ?
C9 C01K C24 O00M -173.7(8) . . . . ?
C9 C01K C24 N038 5.4(10) . . . . ?
C16 C01Z C028 C02C 22.4(9) . . . . ?
C16 C01Z C028 C02L -161.2(6) . . . . ?
C16 C01Z N02Y C04V 172.1(6) . . . . ?
C16 C01Z N02Y C29 -31.0(9) . . . . ?
C16 C02N C02T C02C 17.7(8) . . . . ?
C16 C02N C02T N047 -160.6(6) . . . . ?
C17 C00X C019 C9 -176.6(5) . . . . ?
C17 C00X C01R C01J 174.9(5) . . . . ?
C17 C00X C01R C02N -5.3(8) . . . . ?
C17 N047 C22 C26 80.6(7) . . . . ?
C22 N047 C17 O00N 12.3(10) . . . . ?
C22 N047 C17 C00X -167.0(6) . . . . ?
C24 C01K C9 C019 174.2(6) . . . . ?
C24 C01K C9 C1AA -3.8(9) . . . . ?
C24 N038 C23 C1EA 85.2(10) . . . . ?
O3AA C00C N00Q C01D 176.6(6) . . . . ?
O3AA C00C N00Q C056 12.0(9) . . . . ?
O3AA C00C C013 C00W -166.9(6) . . . . ?
O3AA C00C C013 C012 11.6(9) . . . . ?
C1BA N00B C018 C03T -85.4(6) . . . . ?
C1BA N00B C1 O00A 177.4(5) . . . . ?
C1BA N00B C1 C034 -1.5(8) . . . . ?
C1BA C01S C020 C5 -8.4(8) . . . . ?
C1BA C01S C03B C02H 167.4(6) . . . . ?
C1BA C01S C03B C034 -5.7(8) . . . . ?
C3 C012 C013 C00C -174.8(5) . . . . ?
C3 C012 C013 C00W 3.6(8) . . . . ?
C3 C01F C03E O00G -166.2(7) . . . . ?
C3 C01F C03E N00R 11.7(8) . . . . ?
C3 C01W C5 N00R 14.1(8) . . . . ?
C3 C01W C5 C020 -169.8(5) . . . . ?
C3 C01W C8 C1BA -178.2(5) . . . . ?
C5 N00R C03E O00G 175.3(7) . . . . ?
C5 N00R C03E C01F -2.7(9) . . . . ?
C5 N00R C4 C060 -79.9(7) . . . . ?
C5 C01W C3 C012 168.9(5) . . . . ?
C5 C01W C3 C01F -5.0(8) . . . . ?
C5 C01W C8 C1BA -4.6(8) . . . . ?
C8 C01W C3 C012 -17.5(8) . . . . ?
C8 C01W C3 C01F 168.6(5) . . . . ?
C8 C01W C5 N00R -159.8(5) . . . . ?
C8 C01W C5 C020 16.3(8) . . . . ?
C2EA C02E C049 C04J 7.3(11) . . . . ?
C2EA C02E C049 N053 -167.5(7) . . . . ?
C2EA C04O C055 Br03 -171.7(5) . . . . ?
C2EA C04O C055 C04J 6.8(11) . . . . ?
C6DA C01V C02F C02L -1.1(9) . . . . ?
C6DA C01V C4AA O015 -129.2(7) . . . . ?
C6DA C01V C4AA N02W 53.4(9) . . . . ?
C30 C03Q C04V O00F 13.5(10) . . . . ?
C30 C03Q C04V N02Y -164.4(6) . . . . ?
C1 N00B C018 C03T 80.3(6) . . . . ?
C1 N00B C1BA C01S -11.5(8) . . . . ?
C1 N00B C1BA C8 170.8(5) . . . . ?
C1 C034 C03B C01S -7.2(8) . . . . ?
C1 C034 C03B C02H 179.4(6) . . . . ?
C0AA N00K C014 O009 172.8(6) . . . . ?
C0AA N00K C014 C01O -7.7(9) . . . . ?
C0AA N00K C017 C9DA -82.9(7) . . . . ?
C0AA C027 C02O C01O -10.0(8) . . . . ?
C0AA C027 C02O C18 162.3(6) . . . . ?
C0AA C027 C7 C01D -7.3(8) . . . . ?
C1AA C025 C02I C024 -12.7(10) . . . . ?
C1AA C025 N038 C24 -14.0(12) . . . . ?
C1AA C025 N038 C23 147.1(8) . . . . ?
C4 N00R C03E O00G 11.7(10) . . . . ?
C4 N00R C03E C01F -166.3(6) . . . . ?
C4 N00R C5 C01W 152.5(6) . . . . ?
C4 N00R C5 C020 -23.6(9) . . . . ?
C4 C060 C3DA C05J -89.2(9) . . . . ?
C2AA N12 C2BA C5DA -83.3(12) . . . . ?
C7 C01D C02J C00W -164.2(6) . . . . ?
C7 C01D C02J C6 19.8(9) . . . . ?
C7 C027 C02O C01O 165.2(5) . . . . ?
C7 C027 C02O C18 -22.5(9) . . . . ?
C7 C027 C0AA N00K -156.5(6) . . . . ?
C7 C027 C0AA C6 21.4(8) . . . . ?
C4AA C01V C02F C02L -179.1(6) . . . . ?
C4AA C01V C6DA C30 176.7(7) . . . . ?
C4AA N02W C05K C25 -164.6(8) . . . . ?
C4AA N02W C3AA C03S -122.6(8) . . . . ?
C4AA N02W C3AA C10 65.0(10) . . . . ?
C3AA N02W C05K C25 7.0(11) . . . . ?
C3AA N02W C4AA O015 -171.3(7) . . . . ?
C3AA N02W C4AA C01V 6.0(10) . . . . ?
C3AA C03S C04P C2AA -0.9(11) . . . . ?
C3AA C10 C8BA Br1 -178.0(5) . . . . ?
C3AA C10 C8BA C2AA -5.8(10) . . . . ?
C8BA C2AA N12 C2BA 131.7(9) . . . . ?
C13 N00L C032 C029 164.9(6) . . . . ?
C13 N00L C032 C02K -19.7(10) . . . . ?
C13 N00L C03D C03W 112.2(7) . . . . ?
C13 C026 C02H C03B -177.6(6) . . . . ?
C14 N00O C016 C01B 170.2(5) . . . . ?
C14 N00O C016 C024 -12.7(8) . . . . ?
C14 N00O C04Y C1CA 84.8(7) . . . . ?
C18 C03K C03R C03C 3.6(9) . . . . ?
C18 C03K C04D O01P 53.8(9) . . . . ?
C18 C03K C04D N02P -129.6(7) . . . . ?
C23 N038 C24 O00M 21.8(13) . . . . ?
C23 N038 C24 C01K -157.3(8) . . . . ?
C28 N00S C01N C01H -22.1(9) . . . . ?
C28 N00S C01N C031 151.9(6) . . . . ?
C28 N00S C02U O00V 9.2(11) . . . . ?
C28 N00S C02U C052 -170.5(6) . . . . ?
C5AA C04R C4DA C11 173.5(7) . . . . ?
C0BA C02Q C9AA C036 2.9(9) . . . . ?
C0BA C04U C052 C02U -177.3(6) . . . . ?
C0BA C04U C052 C036 0.2(10) . . . . ?
C6BA N00H C01Y C02X 169.2(6) . . . . ?
C6BA N00H C01Y C4BA -10.4(9) . . . . ?
C6BA N00H C03H C04K 89.5(8) . . . . ?
C6BA C03F C03N C03X -175.2(6) . . . . ?
N1BA C01E C02Q C0BA 70.5(9) . . . . ?
N1BA C01E C02Q C9AA -116.2(8) . . . . ?
N1BA C06D C9CA C05W -82.9(13) . . . . ?
N1BA C0FA C4CA C7CA 163.9(8) . . . . ?
N1BA C0FA C5CA Br06 10.0(13) . . . . ?
N1BA C0FA C5CA C6CA -158.3(10) . . . . ?
C9AA C02Q C0BA C04U -4.6(10) . . . . ?
C9AA C036 C052 C02U 175.4(6) . . . . ?
C9AA C036 C052 C04U -1.9(10) . . . . ?
C7AA C03V C04F C8AA -171.4(7) . . . . ?
C3BA N00Y C035 C039 -15.7(10) . . . . ?
C3BA N00Y C035 C048 166.6(7) . . . . ?
C3BA N00Y C04L C04S 111.1(7) . . . . ?
C3BA C01Q C02R C00U 172.0(6) . . . . ?
C3BA C01Q C02R C039 -13.7(9) . . . . ?
C3BA C01Q C02V C01U -171.9(6) . . . . ?
C4BA C01G C03F C03N 175.8(5) . . . . ?
C4BA C01G C03F C6BA -9.7(8) . . . . ?
C4BA C01G C03I C01L -175.5(6) . . . . ?
C4BA C01Y C02X C039 -15.3(9) . . . . ?
N12 C2AA C8BA Br1 3.3(9) . . . . ?
N12 C2AA C8BA C10 -168.7(6) . . . . ?
N12 C2BA C5DA C054 56.5(14) . . . . ?
C19 C05N C1DA C7BA -166.3(8) . . . . ?
C19 C05U C29 N02Y 67.7(11) . . . . ?
C26 C7BA C1DA C05N 156.8(8) . . . . ?
C27 C03J C04K C03H -92.6(9) . . . . ?
C0FA C4CA C7CA Br08 -177.1(7) . . . . ?
C0FA C4CA C7CA C8CA -3.5(14) . . . . ?
C29 N02Y C04V O00F 13.5(9) . . . . ?
C29 N02Y C04V C03Q -168.4(6) . . . . ?
C29 C05U C19 C05N -92.6(11) . . . . ?
C4CA C0FA C5CA Br06 179.5(7) . . . . ?
C4CA C0FA C5CA C6CA 11.3(14) . . . . ?
C4CA C7CA C8CA C6CA 8.4(15) . . . . ?
C4CA C7CA C8CA N0DA -169.6(10) . . . . ?
C3CA C05O C05P C8DA 8.0(16) . . . . ?
C3CA N06H C2DA C4EA -19.7(17) . . . . ?
C1CA C0CA C9BA C06E 158.2(7) . . . . ?
C9BA C06E C20 C1EA 162.9(11) . . . . ?
C9BA C0CA C1CA C04Y -89.0(10) . . . . ?
C2CA C04T C8DA N058 -168.3(10) . . . . ?
C2CA C04T C8DA C05P 17.3(15) . . . . ?
C20 C06E C9BA C0CA -171.1(8) . . . . ?
C5CA C0FA C4CA C7CA -6.2(13) . . . . ?
C5CA C6CA C8CA C7CA -3.6(16) . . . . ?
C5CA C6CA C8CA N0DA 174.6(11) . . . . ?
C1DA C05N C19 C05U 165.3(8) . . . . ?
C1DA C7BA C26 C22 -91.0(10) . . . . ?
C9CA C05W C3EA C40 176.1(10) . . . . ?
C9CA C06D N1BA C01E -124.1(10) . . . . ?
C9CA C06D N1BA C0FA 44.1(13) . . . . ?
C8CA C6CA C5CA Br06 -174.1(8) . . . . ?
C8CA C6CA C5CA C0FA -6.4(17) . . . . ?
C8CA N0DA C36 C3FA -46(2) . . . . ?
C4DA C04R C5AA C0EA 168.6(7) . . . . ?
C3DA C060 C4 N00R 64.5(9) . . . . ?
C2DA N06H C3CA C05O 82.2(13) . . . . ?
C2DA N06H C3CA C2CA -82.6(11) . . . . ?
C8DA C04T C2CA C3CA -8.5(15) . . . . ?
C8DA N058 C9EA C8EA -42.6(17) . . . . ?
C3EA C05W C9CA C06D 175.9(11) . . . . ?
C7EA C05B C6EA C5EA -67(2) . . . . ?
C9EA N058 C8DA C04T 143.5(12) . . . . ?
C9EA N058 C8DA C05P -42.6(15) . . . . ?
C6EA C05B C7EA C8EA -56.1(18) . . . . ?
C6EA C5EA C4EA C2DA -172.4(16) . . . . ?
C4EA C5EA C6EA C05B 176.8(14) . . . . ?
C43 C7FA C99 C37 -90.1(19) . . . . ?
C47 C6FA C37 C99 90(3) . . . . ?
C3FA C4FA C40 C3EA -107.2(16) . . . . ?
C4FA C3FA C36 N0DA -51.0(17) . . . . ?
C36 N0DA C8CA C6CA -41.7(18) . . . . ?
C36 N0DA C8CA C7CA 136.3(14) . . . . ?
C36 C3FA C4FA C40 165.6(11) . . . . ?
C6FA C37 C99 C7FA 10(4) . . . . ?

_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 -0.500 -0.236 -0.268 2002.1 482.5 ?
2 0.811 0.550 0.331 14.6 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_230505_j1_zwj_0m
_database_code_depnum_ccdc_archive 'CCDC 2354659'
loop_
_audit_author_name
_audit_author_address
'Ke Jin'
;National Center for Nanoscience and Technology
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H102 Br4 N10 O8, C H2 Cl2'
_chemical_formula_sum            'C103 H104 Br4 Cl2 N10 O8'
_chemical_formula_weight         2000.50
_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 0.0148 0.0070 '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 -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   40.326(2)
_cell_length_b                   20.5209(11)
_cell_length_c                   16.0320(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.733(2)
_cell_angle_gamma                90
_cell_volume                     12407.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      47.242
_cell_measurement_theta_min      2.564
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0802 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.8134.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4120
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            86570
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.709
_diffrn_reflns_theta_min         2.038
_diffrn_ambient_temperature      170.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.2495787
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.888
_reflns_number_gt                15529
_reflns_number_total             26967
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 5330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.089(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         26967
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1308P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 Cl0A-Cl2
 2.8 with sigma of 0.01
 Cl2-C33 = Cl0A-C33
 1.7 with sigma of 0.01
 C8-N03H
 2.5 with sigma of 0.01
 N03H-C6
 1.47 with sigma of 0.01
 C5-C1
 2.3 with sigma of 0.01
 C8-C1
 1.49 with sigma of 0.003
 C0AA-C8
 2.35 with sigma of 0.003
 C5-C0AA = C5-C4 = C4-C3 = C3-C11 = C1-C0AA = C8-C6
 1.45 with sigma of 0.003
 C5-C3
 2.45 with sigma of 0.003
 C6-C1
 2.45 with sigma of 0.003
 C4-C0AA
 2.45 with sigma of 0.01
 C1-C0AA
 1.47 with sigma of 0.01
 C8-C5
 3.12 with sigma of 0.01
 H4B-H03D_$1
 2.1 with sigma of 0.01
 Cl2-C33 \\sim Cl0A-C33
 with sigma of 0.02
3. Rigid bond restraints
 C8, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C8 \\sim C1 \\sim C0AA \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim N03H \\sim C11
\\sim C33 \\sim Cl0A \\sim Cl2 \\sim Br03 \\sim Br04 \\sim N029 \\sim C02Z
\\sim C03E \\sim C7 \\sim C2 \\sim C03A \\sim C034 \\sim N03H \\sim C8 \\sim
C11: within -3.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within -3.5A
5.a Secondary CH2 refined with riding coordinates:
 C023(H02A,H02B), C025(H02C,H02D), C028(H02E,H02F), C02A(H02G,H02H), C02B(H02I,
 H02J), C02C(H02K,H02L), C02E(H02M,H02N), C02F(H02O,H02P), C02G(H02Q,H02R),
 C02H(H02S,H02T), C02I(H02U,H02V), C02J(H02W,H02X), C02K(H02Y,H), C02L(H02Z,HA),
  C02N(H1,HB), C02O(H2,HC), C02P(H3,HD), C02Q(H4,HE), C02R(H5,HF), C02S(H6,HG),
 C02T(H7,HH), C02U(H8,HI), C02V(H9,HJ), C02W(H10,HK), C02X(H11,HL), C02Y(H12,
 HM), C030(H03A,H03B), C031(H03C,H03D), C033(H03E,H03F), C035(H03G,H03H),
 C036(H03I,H03J), C037(H03K,H03L), C8(H8A,H8B), C11(H11A,H11B), C33(H33A,H33B),
 C1(H1A,H1B), C0AA(H0AA,H0AB), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,
 H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00R(H00R), C00X(H00X), C011(H011), C018(H018), C01E(H01E),
 C01I(H01I), C01J(H01J), C01K(H01K), C01M(H01M), C01N(H01N), C01P(H01P),
 C01Q(H01Q), N01S(H01S), C01V(H01V), C01X(H01X), C01Z(H01Z), C024(H024),
 C02M(H02), C7(H7A), C034(H034), N03H(H03M)
5.c Fitted hexagon refined as free rotating group:
 C02Z(C03E,C7,C2,C03A,C034)
;
_atom_sites_solution_hydrogens   geom
_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 0.61915(3) 0.42457(6) 1.13328(5) 0.0847(3) Uani 1 1 d . . . . .
Br02 Br 0.74051(2) 0.61804(7) 1.39321(5) 0.0911(3) Uani 1 1 d . . . . .
Br03 Br 0.17491(3) 0.42253(10) 0.25892(9) 0.1389(5) Uani 1 1 d . U . . .
Br04 Br 0.03319(5) 0.42019(14) -0.09962(13) 0.2019(11) Uani 1 1 d . U . . .
O005 O 0.39031(11) 0.5451(2) 0.0294(3) 0.0581(11) Uani 1 1 d . . . . .
O006 O 0.76322(11) 0.4943(3) 0.9484(3) 0.0660(12) Uani 1 1 d . . . . .
N007 N 0.43447(12) 0.5296(3) 0.1623(3) 0.0486(12) Uani 1 1 d . . . . .
O008 O 0.55414(13) 0.6861(3) 0.5269(3) 0.0690(13) Uani 1 1 d . . . . .
O009 O 0.35239(12) 0.2369(3) 0.2015(4) 0.0778(15) Uani 1 1 d . . . . .
O00A O 0.67882(16) 0.7364(3) 1.1256(3) 0.0766(14) Uani 1 1 d . . . . .
N00B N 0.51943(13) 0.3575(3) 0.4102(4) 0.0564(13) Uani 1 1 d . . . . .
O00D O 0.57152(12) 0.3327(3) 0.5184(4) 0.0750(14) Uani 1 1 d . . . . .
N00F N 0.30044(14) 0.2709(3) 0.1014(4) 0.0599(14) Uani 1 1 d . . . . .
N00G N 0.70865(13) 0.5010(3) 0.8395(4) 0.0583(14) Uani 1 1 d . . . . .
N00H N 0.59607(13) 0.6581(3) 0.6580(3) 0.0520(12) Uani 1 1 d . . . . .
C00I C 0.53220(14) 0.4919(3) 0.4513(4) 0.0461(14) Uani 1 1 d . . . . .
C00J C 0.50094(16) 0.4708(3) 0.3738(4) 0.0503(14) Uani 1 1 d . . . . .
N00K N 0.67801(15) 0.6545(3) 1.2172(3) 0.0573(14) Uani 1 1 d . . . . .
O00L O 0.09953(13) 0.2208(3) -0.0944(4) 0.0847(17) Uani 1 1 d . . . . .
C00M C 0.45043(15) 0.4911(3) 0.2388(4) 0.0447(13) Uani 1 1 d . . . . .
C00N C 0.54940(18) 0.3731(4) 0.4780(5) 0.0636(18) Uani 1 1 d . . . . .
C00O C 0.63888(14) 0.6234(4) 0.8024(4) 0.0519(14) Uani 1 1 d . . . . .
H00O H 0.634445 0.661721 0.830087 0.062 Uiso 1 1 calc R U . . .
C00P C 0.59093(15) 0.5258(3) 0.6040(4) 0.0510(15) Uani 1 1 d . . . . .
C00Q C 0.56644(15) 0.5729(3) 0.5542(4) 0.0489(14) Uani 1 1 d . . . . .
C00R C 0.53793(14) 0.5564(3) 0.4774(4) 0.0474(14) Uani 1 1 d . . . . .
H00R H 0.522528 0.589306 0.443193 0.057 Uiso 1 1 calc R U . . .
C00S C 0.43794(14) 0.4280(3) 0.2448(4) 0.0481(13) Uani 1 1 d . . . . .
C00T C 0.33460(16) 0.2798(3) 0.1507(5) 0.0593(17) Uani 1 1 d . . . . .
C00U C 0.40308(14) 0.4127(3) 0.1843(4) 0.0471(14) Uani 1 1 d . . . . .
C00V C 0.40264(15) 0.5126(3) 0.0972(4) 0.0493(14) Uani 1 1 d . . . . .
C00W C 0.69706(16) 0.6353(3) 1.0915(4) 0.0532(15) Uani 1 1 d . . . . .
C00X C 0.64821(15) 0.5069(4) 0.7268(4) 0.0525(15) Uani 1 1 d . . . . .
H00X H 0.650451 0.465342 0.703177 0.063 Uiso 1 1 calc R U . . .
C00Y C 0.61909(16) 0.5453(4) 0.6840(4) 0.0544(15) Uani 1 1 d . . . . .
C00Z C 0.35105(14) 0.3422(3) 0.1397(4) 0.0510(14) Uani 1 1 d . . . . .
C010 C 0.49339(15) 0.4035(3) 0.3641(4) 0.0488(14) Uani 1 1 d . . . . .
C011 C 0.48009(13) 0.5143(3) 0.3102(4) 0.0442(13) Uani 1 1 d . . . . .
H011 H 0.485753 0.559396 0.314825 0.053 Uiso 1 1 calc R U . . .
C012 C 0.61763(14) 0.6101(3) 0.7164(4) 0.0473(13) Uani 1 1 d . . . . .
C013 C 0.66641(15) 0.5834(4) 0.8502(4) 0.0557(16) Uani 1 1 d . . . . .
N014 N 0.22431(15) 0.4166(3) -0.1937(4) 0.0734(18) Uani 1 1 d . . . . .
C015 C 0.27864(15) 0.3166(3) 0.0412(4) 0.0490(14) Uani 1 1 d . . . . .
C016 C 0.55412(15) 0.4435(4) 0.5024(4) 0.0555(17) Uani 1 1 d . . . . .
C017 C 0.38537(15) 0.4529(3) 0.1133(4) 0.0515(15) Uani 1 1 d . . . . .
C018 C 0.27679(17) 0.4044(3) -0.0623(4) 0.0565(16) Uani 1 1 d . . . . .
H018 H 0.288138 0.438264 -0.082578 0.068 Uiso 1 1 calc R U . . .
C019 C 0.68808(15) 0.5928(3) 0.9440(4) 0.0562(16) Uani 1 1 d . . . . .
C01A C 0.73260(16) 0.5140(3) 0.9232(4) 0.0538(15) Uani 1 1 d . . . . .
C01B C 0.18476(16) 0.3495(3) -0.1044(4) 0.0595(17) Uani 1 1 d . . . . .
C01C C 0.68070(16) 0.5870(3) 1.2389(4) 0.0538(16) Uani 1 1 d . . . . .
C01E C 0.24250(16) 0.3143(3) 0.0067(4) 0.0555(15) Uani 1 1 d . . . . .
H01E H 0.230432 0.286037 0.033369 0.067 Uiso 1 1 calc R U . . .
C01F C 0.33316(14) 0.3841(3) 0.0696(4) 0.0465(13) Uani 1 1 d . . . . .
C01H C 0.57187(17) 0.6429(3) 0.5780(4) 0.0546(16) Uani 1 1 d . . . . .
C01I C 0.35099(15) 0.4394(3) 0.0567(4) 0.0517(15) Uani 1 1 d . . . . .
H01I H 0.339483 0.468110 0.008671 0.062 Uiso 1 1 calc R U . . .
C01J C 0.16242(15) 0.3166(3) -0.0652(5) 0.0553(16) Uani 1 1 d . . . . .
H01J H 0.172599 0.291513 -0.012485 0.066 Uiso 1 1 calc R U . . .
C01K C 0.58436(15) 0.4603(3) 0.5775(4) 0.0498(14) Uani 1 1 d . . . . .
H01K H 0.600200 0.427299 0.609799 0.060 Uiso 1 1 calc R U . . .
C01L C 0.67461(15) 0.5292(3) 0.8052(4) 0.0522(15) Uani 1 1 d . . . . .
C01M C 0.46032(16) 0.3841(4) 0.3051(4) 0.0535(15) Uani 1 1 d . . . . .
H01M H 0.452889 0.340249 0.305953 0.064 Uiso 1 1 calc R U . . .
C01N C 0.38574(16) 0.3544(3) 0.1950(4) 0.0520(15) Uani 1 1 d . . . . .
H01N H 0.397939 0.323972 0.240047 0.062 Uiso 1 1 calc R U . . .
C01O C 0.24194(17) 0.3912(4) -0.1079(4) 0.0594(16) Uani 1 1 d . . . . .
C01P C 0.67815(15) 0.6337(4) 1.0006(4) 0.0542(16) Uani 1 1 d . . . . .
H01P H 0.658010 0.661055 0.976303 0.065 Uiso 1 1 calc R U . . .
C01Q C 0.65653(19) 0.5434(4) 1.1821(5) 0.0601(17) Uani 1 1 d . . . . .
H01Q H 0.642164 0.556839 1.123794 0.072 Uiso 1 1 calc R U . . .
C01R C 0.12636(16) 0.3218(4) -0.1043(5) 0.0600(17) Uani 1 1 d . . . . .
N01S N 0.66681(19) 0.4019(3) 1.3321(4) 0.0754(17) Uani 1 1 d . . . . .
H01S H 0.665145 0.365402 1.302100 0.091 Uiso 1 1 calc R U . . .
C01T C 0.71973(15) 0.5574(4) 0.9816(4) 0.0525(15) Uani 1 1 d . . . . .
C01U C 0.22265(17) 0.3518(4) -0.0665(4) 0.0605(17) Uani 1 1 d . . . . .
C01V C 0.72861(17) 0.5985(3) 1.1267(4) 0.0569(16) Uani 1 1 d . . . . .
H01V H 0.741817 0.599458 1.188949 0.068 Uiso 1 1 calc R U . . .
C01W C 0.29613(16) 0.3689(3) 0.0140(4) 0.0541(15) Uani 1 1 d . . . . .
C01X C 0.69971(18) 0.5030(4) 1.3489(4) 0.0664(19) Uani 1 1 d . . . . .
H01X H 0.715840 0.489056 1.405185 0.080 Uiso 1 1 calc R U . . .
C01Y C 0.68384(19) 0.6804(5) 1.1463(5) 0.068(2) Uani 1 1 d . . . . .
C01Z C 0.74036(16) 0.5608(4) 1.0705(4) 0.0581(17) Uani 1 1 d . . . . .
H01Z H 0.762203 0.537884 1.093100 0.070 Uiso 1 1 calc R U . . .
C020 C 0.1677(2) 0.3873(4) -0.1844(5) 0.073(2) Uani 1 1 d . . . . .
C021 C 0.7025(2) 0.5656(4) 1.3187(5) 0.069(2) Uani 1 1 d . . . . .
C022 C 0.10386(17) 0.2775(5) -0.0709(5) 0.071(2) Uani 1 1 d . . . . .
C023 C 0.28744(18) 0.2015(4) 0.0910(6) 0.072(2) Uani 1 1 d . . . . .
H02A H 0.297884 0.178827 0.149006 0.086 Uiso 1 1 calc R U . . .
H02B H 0.261362 0.201497 0.074929 0.086 Uiso 1 1 calc R U . . .
C024 C 0.1308(2) 0.3909(5) -0.2190(7) 0.095(3) Uani 1 1 d . . . . .
H024 H 0.119513 0.413955 -0.273062 0.113 Uiso 1 1 calc R U . . .
C025 C 0.4996(2) 0.4341(5) 0.1312(5) 0.084(2) Uani 1 1 d . . . . .
H02C H 0.499578 0.417464 0.073206 0.101 Uiso 1 1 calc R U . . .
H02D H 0.475365 0.427940 0.132059 0.101 Uiso 1 1 calc R U . . .
C026 C 0.6534(2) 0.4814(4) 1.2102(4) 0.0620(17) Uani 1 1 d . . . . .
C027 C 0.6732(2) 0.4601(4) 1.2970(5) 0.0659(18) Uani 1 1 d . . . . .
C028 C 0.5072(2) 0.5080(5) 0.1349(6) 0.080(2) Uani 1 1 d . . . . .
H02E H 0.515805 0.521323 0.198382 0.096 Uiso 1 1 calc R U . . .
H02F H 0.526979 0.515028 0.112872 0.096 Uiso 1 1 calc R U . . .
N029 N 0.0871(3) 0.3018(7) -0.0180(8) 0.146(3) Uani 1 1 d . U . . .
C02A C 0.2551(4) 0.3697(6) -0.2942(7) 0.119(4) Uani 1 1 d . . . . .
H02G H 0.233242 0.345073 -0.326867 0.143 Uiso 1 1 calc R U . . .
H02H H 0.265024 0.385356 -0.338904 0.143 Uiso 1 1 calc R U . . .
C02B C 0.6643(2) 0.7016(4) 1.2696(6) 0.076(2) Uani 1 1 d . . . . .
H02I H 0.644968 0.727632 1.227121 0.092 Uiso 1 1 calc R U . . .
H02J H 0.683644 0.732096 1.301666 0.092 Uiso 1 1 calc R U . . .
C02C C 0.5169(2) 0.2906(4) 0.3708(6) 0.076(2) Uani 1 1 d . . . . .
H02K H 0.528403 0.258979 0.419127 0.091 Uiso 1 1 calc R U . . .
H02L H 0.491597 0.278279 0.343296 0.091 Uiso 1 1 calc R U . . .
O02D O 0.17292(18) 0.4301(5) -0.3123(5) 0.144(4) Uani 1 1 d . . . . .
C02E C 0.2443(2) 0.4302(5) -0.2518(5) 0.087(3) Uani 1 1 d . . . . .
H02M H 0.266134 0.454178 -0.216878 0.104 Uiso 1 1 calc R U . . .
H02N H 0.229959 0.459324 -0.300359 0.104 Uiso 1 1 calc R U . . .
C02F C 0.6066(2) 0.7263(4) 0.6767(5) 0.069(2) Uani 1 1 d . . . . .
H02O H 0.617879 0.732261 0.741989 0.082 Uiso 1 1 calc R U . . .
H02P H 0.585128 0.754079 0.655877 0.082 Uiso 1 1 calc R U . . .
C02G C 0.4785(2) 0.5519(5) 0.0859(5) 0.075(2) Uani 1 1 d . . . . .
H02Q H 0.462535 0.528280 0.033088 0.090 Uiso 1 1 calc R U . . .
H02R H 0.488833 0.588838 0.063837 0.090 Uiso 1 1 calc R U . . .
C02H C 0.2962(2) 0.1658(4) 0.0243(8) 0.086(3) Uani 1 1 d . . . . .
H02S H 0.292579 0.118894 0.032690 0.103 Uiso 1 1 calc R U . . .
H02T H 0.321825 0.172047 0.036124 0.103 Uiso 1 1 calc R U . . .
C02I C 0.5337(3) 0.2863(5) 0.3031(7) 0.093(3) Uani 1 1 d . . . . .
H02U H 0.535214 0.239692 0.288732 0.112 Uiso 1 1 calc R U . . .
H02V H 0.558263 0.302862 0.329815 0.112 Uiso 1 1 calc R U . . .
C02J C 0.6248(2) 0.5414(4) 1.4205(6) 0.074(2) Uani 1 1 d . . . . .
H02W H 0.649902 0.544247 1.425574 0.088 Uiso 1 1 calc R U . . .
H02X H 0.624150 0.537441 1.481491 0.088 Uiso 1 1 calc R U . . .
C02K C 0.72208(18) 0.4647(4) 0.7787(4) 0.0626(18) Uani 1 1 d . . . . .
H02Y H 0.702440 0.438505 0.737701 0.075 Uiso 1 1 calc R U . . .
H H 0.740645 0.434079 0.814323 0.075 Uiso 1 1 calc R U . . .
C02L C 0.45548(19) 0.5803(4) 0.1374(4) 0.0655(19) Uani 1 1 d . . . . .
H02Z H 0.471163 0.602244 0.192098 0.079 Uiso 1 1 calc R U . . .
HA H 0.439151 0.613467 0.099687 0.079 Uiso 1 1 calc R U . . .
C02M C 0.1100(2) 0.3612(4) -0.1756(6) 0.082(2) Uani 1 1 d . . . . .
H02 H 0.085149 0.368378 -0.195494 0.098 Uiso 1 1 calc R U . . .
C02N C 0.6240(2) 0.4146(5) 1.4103(6) 0.084(2) Uani 1 1 d . . . . .
H1 H 0.622309 0.412189 1.470356 0.100 Uiso 1 1 calc R U . . .
HB H 0.609066 0.379270 1.373948 0.100 Uiso 1 1 calc R U . . .
C02O C 0.6054(3) 0.6048(5) 1.3771(6) 0.092(3) Uani 1 1 d . . . . .
H2 H 0.579549 0.595991 1.353098 0.111 Uiso 1 1 calc R U . . .
HC H 0.609670 0.638269 1.424253 0.111 Uiso 1 1 calc R U . . .
C02P C 0.2810(3) 0.3234(6) -0.2341(7) 0.101(3) Uani 1 1 d . . . . .
H3 H 0.295112 0.304293 -0.267367 0.122 Uiso 1 1 calc R U . . .
HD H 0.297479 0.348627 -0.183778 0.122 Uiso 1 1 calc R U . . .
C02Q C 0.2919(3) 0.2321(4) -0.1211(8) 0.098(3) Uani 1 1 d . . . . .
H4 H 0.306088 0.263568 -0.075771 0.118 Uiso 1 1 calc R U . . .
HE H 0.308394 0.208634 -0.143795 0.118 Uiso 1 1 calc R U . . .
C02R C 0.5152(3) 0.3232(6) 0.2154(7) 0.104(3) Uani 1 1 d . . . . .
H5 H 0.518581 0.297830 0.166480 0.125 Uiso 1 1 calc R U . . .
HF H 0.489450 0.323764 0.204406 0.125 Uiso 1 1 calc R U . . .
C02S C 0.7105(2) 0.5494(5) 0.6508(6) 0.087(3) Uani 1 1 d . . . . .
H6 H 0.717994 0.551847 0.598425 0.104 Uiso 1 1 calc R U . . .
HG H 0.686954 0.528077 0.631543 0.104 Uiso 1 1 calc R U . . .
C02T C 0.2760(3) 0.1824(5) -0.0743(7) 0.099(3) Uani 1 1 d . . . . .
H7 H 0.272464 0.141201 -0.108486 0.119 Uiso 1 1 calc R U . . .
HH H 0.252250 0.198366 -0.079169 0.119 Uiso 1 1 calc R U . . .
C02U C 0.6083(2) 0.4811(5) 1.3676(6) 0.090(3) Uani 1 1 d . . . . .
H8 H 0.610746 0.484077 1.308396 0.108 Uiso 1 1 calc R U . . .
HI H 0.582629 0.481223 1.357630 0.108 Uiso 1 1 calc R U . . .
C02V C 0.7071(2) 0.6184(5) 0.6823(6) 0.087(2) Uani 1 1 d . . . . .
H9 H 0.728527 0.643532 0.686319 0.104 Uiso 1 1 calc R U . . .
HJ H 0.705830 0.616281 0.742847 0.104 Uiso 1 1 calc R U . . .
C02W C 0.6628(2) 0.4013(4) 1.4198(5) 0.077(2) Uani 1 1 d . . . . .
H10 H 0.678329 0.434973 1.458453 0.093 Uiso 1 1 calc R U . . .
HK H 0.670224 0.358353 1.448408 0.093 Uiso 1 1 calc R U . . .
C02X C 0.6735(2) 0.6551(5) 0.6188(8) 0.095(3) Uani 1 1 d . . . . .
H11 H 0.652341 0.626767 0.604751 0.114 Uiso 1 1 calc R U . . .
HL H 0.676820 0.666505 0.562311 0.114 Uiso 1 1 calc R U . . .
C02Y C 0.7374(2) 0.5068(5) 0.7235(6) 0.080(2) Uani 1 1 d . . . . .
H12 H 0.749650 0.477975 0.694116 0.096 Uiso 1 1 calc R U . . .
HM H 0.755496 0.535817 0.764401 0.096 Uiso 1 1 calc R U . . .
C02Z C 0.0973(2) 0.3651(5) 0.0232(6) 0.147(3) Uani 1 1 d G U . . .
C03E C 0.0728(2) 0.4155(6) 0.0067(5) 0.156(3) Uani 1 1 d G U . . .
C7 C 0.0779(2) 0.4659(5) 0.0678(6) 0.167(3) Uani 1 1 d G U . . .
H7A H 0.061159 0.500319 0.056526 0.200 Uiso 1 1 calc R U . . .
C2 C 0.1077(2) 0.4660(5) 0.1455(6) 0.161(3) Uani 1 1 d G U . . .
C03A C 0.1322(2) 0.4157(5) 0.1621(5) 0.142(3) Uani 1 1 d G U . . .
C034 C 0.1270(2) 0.3652(5) 0.1009(6) 0.147(3) Uani 1 1 d G U . . .
H034 H 0.143827 0.330816 0.112183 0.176 Uiso 1 1 calc R U . . .
C030 C 0.5263(2) 0.3899(5) 0.2089(6) 0.085(3) Uani 1 1 d . . . . .
H03A H 0.549371 0.388482 0.200081 0.102 Uiso 1 1 calc R U . . .
H03B H 0.530264 0.411742 0.266673 0.102 Uiso 1 1 calc R U . . .
C031 C 0.6161(2) 0.6327(4) 1.3027(6) 0.078(2) Uani 1 1 d . . . . .
H03C H 0.618670 0.596638 1.264418 0.094 Uiso 1 1 calc R U . . .
H03D H 0.597021 0.661802 1.265326 0.094 Uiso 1 1 calc R U . . .
C032 C 0.1880(2) 0.4132(4) -0.2330(5) 0.083(3) Uani 1 1 d . . . . .
C033 C 0.2665(3) 0.2699(4) -0.1969(7) 0.093(3) Uani 1 1 d . . . . .
H03E H 0.254769 0.238979 -0.245804 0.111 Uiso 1 1 calc R U . . .
H03F H 0.247940 0.288141 -0.176634 0.111 Uiso 1 1 calc R U . . .
C035 C 0.6678(3) 0.7222(5) 0.6699(8) 0.114(4) Uani 1 1 d . . . . .
H03G H 0.673004 0.712414 0.733709 0.137 Uiso 1 1 calc R U . . .
H03H H 0.684975 0.755648 0.666275 0.137 Uiso 1 1 calc R U . . .
C036 C 0.6504(2) 0.6705(5) 1.3369(5) 0.078(2) Uani 1 1 d . . . . .
H03I H 0.669015 0.640793 1.374727 0.094 Uiso 1 1 calc R U . . .
H03J H 0.647483 0.705569 1.376218 0.094 Uiso 1 1 calc R U . . .
C037 C 0.6322(3) 0.7486(5) 0.6319(8) 0.096(3) Uani 1 1 d . . . . .
H03K H 0.622297 0.736360 0.568121 0.116 Uiso 1 1 calc R U . . .
H03L H 0.633753 0.796769 0.635013 0.116 Uiso 1 1 calc R U . . .
N03H N 0.1098(3) 0.5078(8) 0.2195(9) 0.179(3) Uani 1 1 d D U . . .
H03M H 0.130221 0.524325 0.253980 0.215 Uiso 1 1 calc R U . . .
C8 C 0.0507(3) 0.4708(6) 0.2095(9) 0.202(4) Uani 1 1 d D U . . .
H8A H 0.055009 0.443206 0.163584 0.243 Uiso 1 1 calc R U . . .
H8B H 0.027017 0.490827 0.182145 0.243 Uiso 1 1 calc R U . . .
C11 C 0.0574(4) 0.2703(9) 0.0013(8) 0.162(3) Uani 1 1 d D U . . .
H11A H 0.035451 0.291184 -0.038870 0.194 Uiso 1 1 calc R U . . .
H11B H 0.056668 0.224545 -0.018986 0.194 Uiso 1 1 calc R U . . .
Cl0A Cl 0.2586(2) 0.2849(5) 0.2694(6) 0.267(4) Uani 1 1 d D U . . .
Cl2 Cl 0.3310(2) 0.3252(4) 0.3653(5) 0.250(3) Uani 1 1 d D U . . .
C33 C 0.3009(4) 0.2654(9) 0.333(2) 0.282(10) Uani 1 1 d D U . . .
H33A H 0.300281 0.243268 0.387206 0.339 Uiso 1 1 calc R U . . .
H33B H 0.309503 0.233125 0.299357 0.339 Uiso 1 1 calc R U . . .
C1 C 0.0507(4) 0.4287(6) 0.2847(10) 0.217(4) Uani 1 1 d D U . . .
H1A H 0.060517 0.452764 0.341683 0.260 Uiso 1 1 calc R U . . .
H1B H 0.026171 0.415145 0.276507 0.260 Uiso 1 1 calc R U . . .
C0AA C 0.0722(4) 0.3725(6) 0.2859(9) 0.207(4) Uani 1 1 d D U . . .
H0AA H 0.080934 0.353462 0.346532 0.248 Uiso 1 1 calc R U . . .
H0AB H 0.092983 0.385851 0.270852 0.248 Uiso 1 1 calc R U . . .
C3 C 0.0540(4) 0.2674(9) 0.0886(7) 0.182(4) Uani 1 1 d D U . . .
H3A H 0.029517 0.282973 0.076353 0.218 Uiso 1 1 calc R U . . .
H3B H 0.053236 0.220031 0.099171 0.218 Uiso 1 1 calc R U . . .
C4 C 0.0729(3) 0.2926(6) 0.1767(8) 0.180(3) Uani 1 1 d D U . . .
H4A H 0.090606 0.324563 0.172249 0.216 Uiso 1 1 calc R U . . .
H4B H 0.086146 0.256206 0.214386 0.216 Uiso 1 1 calc DR U . . .
C5 C 0.0520(4) 0.3237(6) 0.2223(9) 0.203(4) Uani 1 1 d D U . . .
H5A H 0.043354 0.290175 0.254157 0.243 Uiso 1 1 calc R U . . .
H5B H 0.031037 0.344635 0.177830 0.243 Uiso 1 1 calc R U . . .
C6 C 0.0771(4) 0.5218(6) 0.2352(12) 0.198(4) Uani 1 1 d D U . . .
H6A H 0.083024 0.530847 0.299495 0.237 Uiso 1 1 calc R U . . .
H6B H 0.066496 0.561894 0.202157 0.237 Uiso 1 1 calc R U . . .


_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 C026 1.894(7) . ?
Br02 C021 1.907(8) . ?
Br03 C03A 1.871(5) . ?
Br04 C03E 1.880(6) . ?
O005 C00V 1.222(7) . ?
O006 C01A 1.224(8) . ?
N007 C00M 1.408(7) . ?
N007 C00V 1.381(7) . ?
N007 C02L 1.484(9) . ?
O008 C01H 1.247(8) . ?
O009 C00T 1.240(8) . ?
O00A C01Y 1.194(10) . ?
N00B C00N 1.347(9) . ?
N00B C010 1.410(8) . ?
N00B C02C 1.500(10) . ?
O00D C00N 1.222(8) . ?
N00F C00T 1.336(8) . ?
N00F C015 1.409(8) . ?
N00F C023 1.507(10) . ?
N00G C01A 1.373(8) . ?
N00G C01L 1.410(8) . ?
N00G C02K 1.474(9) . ?
N00H C012 1.423(8) . ?
N00H C01H 1.344(8) . ?
N00H C02F 1.463(9) . ?
C00I C00J 1.488(8) . ?
C00I C00R 1.381(9) . ?
C00I C016 1.389(9) . ?
C00J C010 1.411(9) . ?
C00J C011 1.391(9) . ?
N00K C01C 1.423(9) . ?
N00K C01Y 1.349(10) . ?
N00K C02B 1.508(10) . ?
O00L C022 1.216(10) . ?
C00M C00S 1.404(9) . ?
C00M C011 1.414(8) . ?
C00N C016 1.490(11) . ?
C00O H00O 0.9500 . ?
C00O C012 1.369(8) . ?
C00O C013 1.375(9) . ?
C00P C00Q 1.410(9) . ?
C00P C00Y 1.437(9) . ?
C00P C01K 1.405(10) . ?
C00Q C00R 1.397(8) . ?
C00Q C01H 1.483(10) . ?
C00R H00R 0.9500 . ?
C00S C00U 1.432(8) . ?
C00S C01M 1.394(9) . ?
C00T C00Z 1.480(9) . ?
C00U C017 1.383(9) . ?
C00U C01N 1.425(9) . ?
C00V C017 1.476(9) . ?
C00W C01P 1.386(8) . ?
C00W C01V 1.414(10) . ?
C00W C01Y 1.497(11) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.378(9) . ?
C00X C01L 1.406(8) . ?
C00Y C012 1.436(10) . ?
C00Z C01F 1.397(8) . ?
C00Z C01N 1.389(8) . ?
C010 C01M 1.392(8) . ?
C011 H011 0.9500 . ?
C013 C019 1.460(9) . ?
C013 C01L 1.428(9) . ?
N014 C01O 1.405(8) . ?
N014 C02E 1.460(11) . ?
N014 C032 1.377(10) . ?
C015 C01E 1.365(8) . ?
C015 C01W 1.434(9) . ?
C016 C01K 1.419(8) . ?
C017 C01I 1.390(8) . ?
C018 H018 0.9500 . ?
C018 C01O 1.362(9) . ?
C018 C01W 1.400(9) . ?
C019 C01P 1.394(10) . ?
C019 C01T 1.405(9) . ?
C01A C01T 1.512(10) . ?
C01B C01J 1.436(10) . ?
C01B C01U 1.431(9) . ?
C01B C020 1.447(10) . ?
C01C C01Q 1.397(9) . ?
C01C C021 1.345(10) . ?
C01E H01E 0.9500 . ?
C01E C01U 1.395(9) . ?
C01F C01I 1.397(9) . ?
C01F C01W 1.477(8) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01R 1.369(8) . ?
C01K H01K 0.9500 . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O C01U 1.437(10) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C026 1.371(10) . ?
C01R C022 1.511(12) . ?
C01R C02M 1.365(11) . ?
N01S H01S 0.8800 . ?
N01S C027 1.383(10) . ?
N01S C02W 1.471(10) . ?
C01T C01Z 1.374(9) . ?
C01V H01V 0.9500 . ?
C01V C01Z 1.392(10) . ?
C01X H01X 0.9500 . ?
C01X C021 1.391(12) . ?
C01X C027 1.406(11) . ?
C01Z H01Z 0.9500 . ?
C020 C024 1.394(11) . ?
C020 C032 1.416(13) . ?
C022 N029 1.352(13) . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C023 C02H 1.441(13) . ?
C024 H024 0.9500 . ?
C024 C02M 1.404(14) . ?
C025 H02C 0.9900 . ?
C025 H02D 0.9900 . ?
C025 C028 1.543(14) . ?
C025 C030 1.608(13) . ?
C026 C027 1.407(11) . ?
C028 H02E 0.9900 . ?
C028 H02F 0.9900 . ?
C028 C02G 1.459(12) . ?
N029 C02Z 1.449(14) . ?
N029 C11 1.489(19) . ?
C02A H02G 0.9900 . ?
C02A H02H 0.9900 . ?
C02A C02E 1.549(17) . ?
C02A C02P 1.486(17) . ?
C02B H02I 0.9900 . ?
C02B H02J 0.9900 . ?
C02B C036 1.521(11) . ?
C02C H02K 0.9900 . ?
C02C H02L 0.9900 . ?
C02C C02I 1.472(14) . ?
O02D C032 1.250(10) . ?
C02E H02M 0.9900 . ?
C02E H02N 0.9900 . ?
C02F H02O 0.9900 . ?
C02F H02P 0.9900 . ?
C02F C037 1.523(13) . ?
C02G H02Q 0.9900 . ?
C02G H02R 0.9900 . ?
C02G C02L 1.555(12) . ?
C02H H02S 0.9900 . ?
C02H H02T 0.9900 . ?
C02H C02T 1.537(15) . ?
C02I H02U 0.9900 . ?
C02I H02V 0.9900 . ?
C02I C02R 1.539(15) . ?
C02J H02W 0.9900 . ?
C02J H02X 0.9900 . ?
C02J C02O 1.550(13) . ?
C02J C02U 1.515(14) . ?
C02K H02Y 0.9900 . ?
C02K H 0.9900 . ?
C02K C02Y 1.514(12) . ?
C02L H02Z 0.9900 . ?
C02L HA 0.9900 . ?
C02M H02 0.9500 . ?
C02N H1 0.9900 . ?
C02N HB 0.9900 . ?
C02N C02U 1.558(13) . ?
C02N C02W 1.541(12) . ?
C02O H2 0.9900 . ?
C02O HC 0.9900 . ?
C02O C031 1.519(11) . ?
C02P H3 0.9900 . ?
C02P HD 0.9900 . ?
C02P C033 1.464(14) . ?
C02Q H4 0.9900 . ?
C02Q HE 0.9900 . ?
C02Q C02T 1.533(13) . ?
C02Q C033 1.498(15) . ?
C02R H5 0.9900 . ?
C02R HF 0.9900 . ?
C02R C030 1.454(15) . ?
C02S H6 0.9900 . ?
C02S HG 0.9900 . ?
C02S C02V 1.526(14) . ?
C02S C02Y 1.550(13) . ?
C02T H7 0.9900 . ?
C02T HH 0.9900 . ?
C02U H8 0.9900 . ?
C02U HI 0.9900 . ?
C02V H9 0.9900 . ?
C02V HJ 0.9900 . ?
C02V C02X 1.569(13) . ?
C02W H10 0.9900 . ?
C02W HK 0.9900 . ?
C02X H11 0.9900 . ?
C02X HL 0.9900 . ?
C02X C035 1.659(17) . ?
C02Y H12 0.9900 . ?
C02Y HM 0.9900 . ?
C02Z C03E 1.3900 . ?
C02Z C034 1.3900 . ?
C03E C7 1.3900 . ?
C7 H7A 0.9500 . ?
C7 C2 1.3900 . ?
C2 C03A 1.3900 . ?
C2 N03H 1.441(13) . ?
C03A C034 1.3900 . ?
C034 H034 0.9500 . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C031 H03C 0.9900 . ?
C031 H03D 0.9900 . ?
C031 C036 1.511(12) . ?
C033 H03E 0.9900 . ?
C033 H03F 0.9900 . ?
C035 H03G 0.9900 . ?
C035 H03H 0.9900 . ?
C035 C037 1.451(15) . ?
C036 H03I 0.9900 . ?
C036 H03J 0.9900 . ?
C037 H03K 0.9900 . ?
C037 H03L 0.9900 . ?
N03H H03M 0.8800 . ?
N03H C6 1.458(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C1 1.483(4) . ?
C8 C6 1.444(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C3 1.455(4) . ?
Cl0A C33 1.695(12) . ?
Cl2 C33 1.675(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C0AA 1.439(4) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C5 1.455(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.442(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.445(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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
C00M N007 C02L 120.0(5) . . ?
C00V N007 C00M 122.1(5) . . ?
C00V N007 C02L 116.1(5) . . ?
C00N N00B C010 123.5(6) . . ?
C00N N00B C02C 117.8(6) . . ?
C010 N00B C02C 117.7(5) . . ?
C00T N00F C015 125.2(6) . . ?
C00T N00F C023 116.1(5) . . ?
C015 N00F C023 116.5(5) . . ?
C01A N00G C01L 123.5(6) . . ?
C01A N00G C02K 116.6(5) . . ?
C01L N00G C02K 118.9(5) . . ?
C012 N00H C02F 117.5(5) . . ?
C01H N00H C012 122.4(5) . . ?
C01H N00H C02F 118.5(6) . . ?
C00R C00I C00J 122.3(5) . . ?
C00R C00I C016 120.3(5) . . ?
C016 C00I C00J 117.2(6) . . ?
C010 C00J C00I 117.6(5) . . ?
C011 C00J C00I 122.6(6) . . ?
C011 C00J C010 119.8(5) . . ?
C01C N00K C02B 119.9(5) . . ?
C01Y N00K C01C 124.6(6) . . ?
C01Y N00K C02B 115.2(6) . . ?
N007 C00M C011 120.7(5) . . ?
C00S C00M N007 120.8(5) . . ?
C00S C00M C011 118.4(5) . . ?
N00B C00N C016 115.9(6) . . ?
O00D C00N N00B 123.0(7) . . ?
O00D C00N C016 121.1(6) . . ?
C012 C00O H00O 118.8 . . ?
C012 C00O C013 122.4(6) . . ?
C013 C00O H00O 118.8 . . ?
C00Q C00P C00Y 119.2(6) . . ?
C01K C00P C00Q 117.7(5) . . ?
C01K C00P C00Y 122.8(6) . . ?
C00P C00Q C01H 120.6(5) . . ?
C00R C00Q C00P 121.7(6) . . ?
C00R C00Q C01H 117.6(6) . . ?
C00I C00R C00Q 119.8(6) . . ?
C00I C00R H00R 120.1 . . ?
C00Q C00R H00R 120.1 . . ?
C00M C00S C00U 116.5(5) . . ?
C01M C00S C00M 118.9(5) . . ?
C01M C00S C00U 124.6(6) . . ?
O009 C00T N00F 121.8(6) . . ?
O009 C00T C00Z 120.8(6) . . ?
N00F C00T C00Z 117.3(6) . . ?
C017 C00U C00S 121.5(6) . . ?
C017 C00U C01N 117.9(5) . . ?
C01N C00U C00S 120.6(5) . . ?
O005 C00V N007 120.7(6) . . ?
O005 C00V C017 122.7(5) . . ?
N007 C00V C017 116.6(5) . . ?
C01P C00W C01V 119.4(6) . . ?
C01P C00W C01Y 117.0(6) . . ?
C01V C00W C01Y 123.5(5) . . ?
C00Y C00X H00X 120.0 . . ?
C00Y C00X C01L 120.0(6) . . ?
C01L C00X H00X 120.0 . . ?
C00X C00Y C00P 123.3(6) . . ?
C00X C00Y C012 119.1(6) . . ?
C012 C00Y C00P 117.4(6) . . ?
C01F C00Z C00T 120.2(5) . . ?
C01N C00Z C00T 118.3(6) . . ?
C01N C00Z C01F 121.2(6) . . ?
N00B C010 C00J 120.4(5) . . ?
C01M C010 N00B 121.4(6) . . ?
C01M C010 C00J 118.1(6) . . ?
C00J C011 C00M 119.7(5) . . ?
C00J C011 H011 120.1 . . ?
C00M C011 H011 120.1 . . ?
N00H C012 C00Y 119.8(5) . . ?
C00O C012 N00H 122.9(6) . . ?
C00O C012 C00Y 117.2(6) . . ?
C00O C013 C019 124.5(6) . . ?
C00O C013 C01L 118.0(6) . . ?
C01L C013 C019 117.5(6) . . ?
C01O N014 C02E 119.5(6) . . ?
C032 N014 C01O 121.1(6) . . ?
C032 N014 C02E 117.2(6) . . ?
N00F C015 C01W 116.9(5) . . ?
C01E C015 N00F 124.9(6) . . ?
C01E C015 C01W 118.2(6) . . ?
C00I C016 C00N 122.9(6) . . ?
C00I C016 C01K 120.1(6) . . ?
C01K C016 C00N 116.8(6) . . ?
C00U C017 C00V 120.1(5) . . ?
C00U C017 C01I 121.5(6) . . ?
C01I C017 C00V 118.3(6) . . ?
C01O C018 H018 119.5 . . ?
C01O C018 C01W 121.0(6) . . ?
C01W C018 H018 119.5 . . ?
C01P C019 C013 123.0(6) . . ?
C01P C019 C01T 117.3(6) . . ?
C01T C019 C013 119.7(6) . . ?
O006 C01A N00G 122.4(6) . . ?
O006 C01A C01T 121.2(6) . . ?
N00G C01A C01T 116.3(5) . . ?
C01J C01B C020 117.7(6) . . ?
C01U C01B C01J 124.8(6) . . ?
C01U C01B C020 117.3(6) . . ?
C01Q C01C N00K 119.3(6) . . ?
C021 C01C N00K 121.3(6) . . ?
C021 C01C C01Q 118.7(7) . . ?
C015 C01E H01E 118.9 . . ?
C015 C01E C01U 122.3(6) . . ?
C01U C01E H01E 118.9 . . ?
C00Z C01F C01I 118.3(5) . . ?
C00Z C01F C01W 118.6(5) . . ?
C01I C01F C01W 123.1(5) . . ?
O008 C01H N00H 121.1(6) . . ?
O008 C01H C00Q 121.5(5) . . ?
N00H C01H C00Q 117.4(6) . . ?
C017 C01I C01F 120.8(6) . . ?
C017 C01I H01I 119.6 . . ?
C01F C01I H01I 119.6 . . ?
C01B C01J H01J 120.3 . . ?
C01R C01J C01B 119.5(6) . . ?
C01R C01J H01J 120.3 . . ?
C00P C01K C016 120.2(6) . . ?
C00P C01K H01K 119.9 . . ?
C016 C01K H01K 119.9 . . ?
N00G C01L C013 119.4(5) . . ?
C00X C01L N00G 122.7(6) . . ?
C00X C01L C013 117.9(5) . . ?
C00S C01M H01M 119.5 . . ?
C010 C01M C00S 121.1(6) . . ?
C010 C01M H01M 119.5 . . ?
C00U C01N H01N 120.0 . . ?
C00Z C01N C00U 120.1(6) . . ?
C00Z C01N H01N 120.0 . . ?
N014 C01O C01U 119.4(5) . . ?
C018 C01O N014 121.3(6) . . ?
C018 C01O C01U 119.2(6) . . ?
C00W C01P C019 121.4(6) . . ?
C00W C01P H01P 119.3 . . ?
C019 C01P H01P 119.3 . . ?
C01C C01Q H01Q 119.8 . . ?
C026 C01Q C01C 120.3(7) . . ?
C026 C01Q H01Q 119.8 . . ?
C01J C01R C022 117.7(6) . . ?
C02M C01R C01J 123.3(7) . . ?
C02M C01R C022 118.8(6) . . ?
C027 N01S H01S 120.1 . . ?
C027 N01S C02W 119.7(6) . . ?
C02W N01S H01S 120.1 . . ?
C019 C01T C01A 119.9(5) . . ?
C01Z C01T C019 122.9(6) . . ?
C01Z C01T C01A 117.2(6) . . ?
C01B C01U C01O 119.6(6) . . ?
C01E C01U C01B 123.2(6) . . ?
C01E C01U C01O 117.1(6) . . ?
C00W C01V H01V 119.9 . . ?
C01Z C01V C00W 120.1(6) . . ?
C01Z C01V H01V 119.9 . . ?
C015 C01W C01F 118.4(5) . . ?
C018 C01W C015 118.3(5) . . ?
C018 C01W C01F 123.3(6) . . ?
C021 C01X H01X 119.7 . . ?
C021 C01X C027 120.7(7) . . ?
C027 C01X H01X 119.7 . . ?
O00A C01Y N00K 123.3(8) . . ?
O00A C01Y C00W 119.5(7) . . ?
N00K C01Y C00W 117.2(8) . . ?
C01T C01Z C01V 118.7(6) . . ?
C01T C01Z H01Z 120.7 . . ?
C01V C01Z H01Z 120.7 . . ?
C024 C020 C01B 119.1(8) . . ?
C024 C020 C032 120.2(8) . . ?
C032 C020 C01B 120.2(7) . . ?
C01C C021 Br02 121.4(6) . . ?
C01C C021 C01X 121.8(7) . . ?
C01X C021 Br02 116.7(5) . . ?
O00L C022 C01R 120.3(7) . . ?
O00L C022 N029 119.9(9) . . ?
N029 C022 C01R 119.7(9) . . ?
N00F C023 H02A 108.9 . . ?
N00F C023 H02B 108.9 . . ?
H02A C023 H02B 107.7 . . ?
C02H C023 N00F 113.3(7) . . ?
C02H C023 H02A 108.9 . . ?
C02H C023 H02B 108.9 . . ?
C020 C024 H024 119.3 . . ?
C020 C024 C02M 121.4(8) . . ?
C02M C024 H024 119.3 . . ?
H02C C025 H02D 107.3 . . ?
C028 C025 H02C 108.0 . . ?
C028 C025 H02D 108.0 . . ?
C028 C025 C030 117.0(8) . . ?
C030 C025 H02C 108.0 . . ?
C030 C025 H02D 108.0 . . ?
C01Q C026 Br01 119.2(5) . . ?
C01Q C026 C027 121.9(7) . . ?
C027 C026 Br01 118.8(6) . . ?
N01S C027 C01X 120.8(7) . . ?
N01S C027 C026 123.2(7) . . ?
C01X C027 C026 115.9(7) . . ?
C025 C028 H02E 107.7 . . ?
C025 C028 H02F 107.7 . . ?
H02E C028 H02F 107.1 . . ?
C02G C028 C025 118.4(8) . . ?
C02G C028 H02E 107.7 . . ?
C02G C028 H02F 107.7 . . ?
C022 N029 C02Z 119.6(11) . . ?
C022 N029 C11 125.9(11) . . ?
C02Z N029 C11 114.4(10) . . ?
H02G C02A H02H 107.2 . . ?
C02E C02A H02G 107.8 . . ?
C02E C02A H02H 107.8 . . ?
C02P C02A H02G 107.8 . . ?
C02P C02A H02H 107.8 . . ?
C02P C02A C02E 118.0(8) . . ?
N00K C02B H02I 108.5 . . ?
N00K C02B H02J 108.5 . . ?
N00K C02B C036 115.2(7) . . ?
H02I C02B H02J 107.5 . . ?
C036 C02B H02I 108.5 . . ?
C036 C02B H02J 108.5 . . ?
N00B C02C H02K 109.1 . . ?
N00B C02C H02L 109.1 . . ?
H02K C02C H02L 107.8 . . ?
C02I C02C N00B 112.6(7) . . ?
C02I C02C H02K 109.1 . . ?
C02I C02C H02L 109.1 . . ?
N014 C02E C02A 115.5(7) . . ?
N014 C02E H02M 108.4 . . ?
N014 C02E H02N 108.4 . . ?
C02A C02E H02M 108.4 . . ?
C02A C02E H02N 108.4 . . ?
H02M C02E H02N 107.5 . . ?
N00H C02F H02O 109.0 . . ?
N00H C02F H02P 109.0 . . ?
N00H C02F C037 112.7(6) . . ?
H02O C02F H02P 107.8 . . ?
C037 C02F H02O 109.0 . . ?
C037 C02F H02P 109.0 . . ?
C028 C02G H02Q 108.0 . . ?
C028 C02G H02R 108.0 . . ?
C028 C02G C02L 117.1(6) . . ?
H02Q C02G H02R 107.3 . . ?
C02L C02G H02Q 108.0 . . ?
C02L C02G H02R 108.0 . . ?
C023 C02H H02S 107.8 . . ?
C023 C02H H02T 107.8 . . ?
C023 C02H C02T 118.1(8) . . ?
H02S C02H H02T 107.1 . . ?
C02T C02H H02S 107.8 . . ?
C02T C02H H02T 107.8 . . ?
C02C C02I H02U 108.2 . . ?
C02C C02I H02V 108.2 . . ?
C02C C02I C02R 116.4(8) . . ?
H02U C02I H02V 107.4 . . ?
C02R C02I H02U 108.2 . . ?
C02R C02I H02V 108.2 . . ?
H02W C02J H02X 107.8 . . ?
C02O C02J H02W 109.1 . . ?
C02O C02J H02X 109.1 . . ?
C02U C02J H02W 109.1 . . ?
C02U C02J H02X 109.1 . . ?
C02U C02J C02O 112.5(8) . . ?
N00G C02K H02Y 108.6 . . ?
N00G C02K H 108.6 . . ?
N00G C02K C02Y 114.9(6) . . ?
H02Y C02K H 107.5 . . ?
C02Y C02K H02Y 108.6 . . ?
C02Y C02K H 108.6 . . ?
N007 C02L C02G 112.6(6) . . ?
N007 C02L H02Z 109.1 . . ?
N007 C02L HA 109.1 . . ?
C02G C02L H02Z 109.1 . . ?
C02G C02L HA 109.1 . . ?
H02Z C02L HA 107.8 . . ?
C01R C02M C024 118.4(7) . . ?
C01R C02M H02 120.8 . . ?
C024 C02M H02 120.8 . . ?
H1 C02N HB 107.4 . . ?
C02U C02N H1 108.3 . . ?
C02U C02N HB 108.3 . . ?
C02W C02N H1 108.3 . . ?
C02W C02N HB 108.3 . . ?
C02W C02N C02U 116.0(7) . . ?
C02J C02O H2 108.4 . . ?
C02J C02O HC 108.4 . . ?
H2 C02O HC 107.5 . . ?
C031 C02O C02J 115.5(7) . . ?
C031 C02O H2 108.4 . . ?
C031 C02O HC 108.4 . . ?
C02A C02P H3 108.0 . . ?
C02A C02P HD 108.0 . . ?
H3 C02P HD 107.3 . . ?
C033 C02P C02A 117.0(9) . . ?
C033 C02P H3 108.0 . . ?
C033 C02P HD 108.0 . . ?
H4 C02Q HE 107.2 . . ?
C02T C02Q H4 108.0 . . ?
C02T C02Q HE 108.0 . . ?
C033 C02Q H4 108.0 . . ?
C033 C02Q HE 108.0 . . ?
C033 C02Q C02T 117.4(9) . . ?
C02I C02R H5 107.8 . . ?
C02I C02R HF 107.8 . . ?
H5 C02R HF 107.2 . . ?
C030 C02R C02I 117.8(8) . . ?
C030 C02R H5 107.8 . . ?
C030 C02R HF 107.8 . . ?
H6 C02S HG 107.7 . . ?
C02V C02S H6 108.9 . . ?
C02V C02S HG 108.9 . . ?
C02V C02S C02Y 113.3(7) . . ?
C02Y C02S H6 108.9 . . ?
C02Y C02S HG 108.9 . . ?
C02H C02T H7 107.5 . . ?
C02H C02T HH 107.5 . . ?
C02Q C02T C02H 119.3(9) . . ?
C02Q C02T H7 107.5 . . ?
C02Q C02T HH 107.5 . . ?
H7 C02T HH 107.0 . . ?
C02J C02U C02N 116.1(8) . . ?
C02J C02U H8 108.3 . . ?
C02J C02U HI 108.3 . . ?
C02N C02U H8 108.3 . . ?
C02N C02U HI 108.3 . . ?
H8 C02U HI 107.4 . . ?
C02S C02V H9 109.0 . . ?
C02S C02V HJ 109.0 . . ?
C02S C02V C02X 112.9(8) . . ?
H9 C02V HJ 107.8 . . ?
C02X C02V H9 109.0 . . ?
C02X C02V HJ 109.0 . . ?
N01S C02W C02N 110.9(7) . . ?
N01S C02W H10 109.5 . . ?
N01S C02W HK 109.5 . . ?
C02N C02W H10 109.5 . . ?
C02N C02W HK 109.5 . . ?
H10 C02W HK 108.1 . . ?
C02V C02X H11 110.0 . . ?
C02V C02X HL 110.0 . . ?
C02V C02X C035 108.5(8) . . ?
H11 C02X HL 108.4 . . ?
C035 C02X H11 110.0 . . ?
C035 C02X HL 110.0 . . ?
C02K C02Y C02S 116.0(7) . . ?
C02K C02Y H12 108.3 . . ?
C02K C02Y HM 108.3 . . ?
C02S C02Y H12 108.3 . . ?
C02S C02Y HM 108.3 . . ?
H12 C02Y HM 107.4 . . ?
C03E C02Z N029 120.8(7) . . ?
C03E C02Z C034 120.0 . . ?
C034 C02Z N029 115.1(8) . . ?
C02Z C03E Br04 122.0(5) . . ?
C7 C03E Br04 117.9(5) . . ?
C7 C03E C02Z 120.0 . . ?
C03E C7 H7A 120.0 . . ?
C03E C7 C2 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C7 C2 C03A 120.0 . . ?
C7 C2 N03H 121.3(7) . . ?
C03A C2 N03H 117.0(8) . . ?
C2 C03A Br03 119.1(5) . . ?
C034 C03A Br03 120.4(4) . . ?
C034 C03A C2 120.0 . . ?
C02Z C034 H034 120.0 . . ?
C03A C034 C02Z 120.0 . . ?
C03A C034 H034 120.0 . . ?
C025 C030 H03A 108.1 . . ?
C025 C030 H03B 108.1 . . ?
C02R C030 C025 116.6(8) . . ?
C02R C030 H03A 108.1 . . ?
C02R C030 H03B 108.1 . . ?
H03A C030 H03B 107.3 . . ?
C02O C031 H03C 109.0 . . ?
C02O C031 H03D 109.0 . . ?
H03C C031 H03D 107.8 . . ?
C036 C031 C02O 112.8(7) . . ?
C036 C031 H03C 109.0 . . ?
C036 C031 H03D 109.0 . . ?
N014 C032 C020 119.7(6) . . ?
O02D C032 N014 120.4(8) . . ?
O02D C032 C020 119.8(7) . . ?
C02P C033 C02Q 117.6(9) . . ?
C02P C033 H03E 107.9 . . ?
C02P C033 H03F 107.9 . . ?
C02Q C033 H03E 107.9 . . ?
C02Q C033 H03F 107.9 . . ?
H03E C033 H03F 107.2 . . ?
C02X C035 H03G 109.0 . . ?
C02X C035 H03H 109.0 . . ?
H03G C035 H03H 107.8 . . ?
C037 C035 C02X 113.1(8) . . ?
C037 C035 H03G 109.0 . . ?
C037 C035 H03H 109.0 . . ?
C02B C036 H03I 107.7 . . ?
C02B C036 H03J 107.7 . . ?
C031 C036 C02B 118.5(7) . . ?
C031 C036 H03I 107.7 . . ?
C031 C036 H03J 107.7 . . ?
H03I C036 H03J 107.1 . . ?
C02F C037 H03K 108.5 . . ?
C02F C037 H03L 108.5 . . ?
C035 C037 C02F 115.2(9) . . ?
C035 C037 H03K 108.5 . . ?
C035 C037 H03L 108.5 . . ?
H03K C037 H03L 107.5 . . ?
C2 N03H H03M 121.2 . . ?
C2 N03H C6 117.7(10) . . ?
C6 N03H H03M 121.2 . . ?
H8A C8 H8B 107.7 . . ?
C1 C8 H8A 108.8 . . ?
C1 C8 H8B 108.8 . . ?
C6 C8 H8A 108.8 . . ?
C6 C8 H8B 108.8 . . ?
C6 C8 C1 113.7(5) . . ?
N029 C11 H11A 106.1 . . ?
N029 C11 H11B 106.1 . . ?
H11A C11 H11B 106.3 . . ?
C3 C11 N029 125.1(13) . . ?
C3 C11 H11A 106.1 . . ?
C3 C11 H11B 106.1 . . ?
Cl0A C33 H33A 107.7 . . ?
Cl0A C33 H33B 107.7 . . ?
Cl2 C33 Cl0A 118.5(12) . . ?
Cl2 C33 H33A 107.7 . . ?
Cl2 C33 H33B 107.7 . . ?
H33A C33 H33B 107.1 . . ?
C8 C1 H1A 110.2 . . ?
C8 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C0AA C1 C8 107.6(4) . . ?
C0AA C1 H1A 110.2 . . ?
C0AA C1 H1B 110.2 . . ?
C1 C0AA H0AA 109.5 . . ?
C1 C0AA H0AB 109.5 . . ?
C1 C0AA C5 110.9(8) . . ?
H0AA C0AA H0AB 108.0 . . ?
C5 C0AA H0AA 109.5 . . ?
C5 C0AA H0AB 109.5 . . ?
C11 C3 H3A 102.9 . . ?
C11 C3 H3B 102.9 . . ?
H3A C3 H3B 105.1 . . ?
C4 C3 C11 137.0(14) . . ?
C4 C3 H3A 102.9 . . ?
C4 C3 H3B 102.9 . . ?
C3 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
C3 C4 C5 116.9(5) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.1 . . ?
C5 C4 H4B 108.1 . . ?
C0AA C5 H5A 109.2 . . ?
C0AA C5 H5B 109.2 . . ?
C4 C5 C0AA 112.0(8) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N03H C6 H6A 108.4 . . ?
N03H C6 H6B 108.4 . . ?
C8 C6 N03H 115.3(10) . . ?
C8 C6 H6A 108.4 . . ?
C8 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br01 C026 C027 N01S -5.9(10) . . . . ?
Br01 C026 C027 C01X 176.3(5) . . . . ?
Br03 C03A C034 C02Z -171.7(9) . . . . ?
Br04 C03E C7 C2 -177.1(9) . . . . ?
O005 C00V C017 C00U 169.9(6) . . . . ?
O005 C00V C017 C01I -11.2(9) . . . . ?
O006 C01A C01T C019 163.5(6) . . . . ?
O006 C01A C01T C01Z -15.8(10) . . . . ?
N007 C00M C00S C00U -17.9(8) . . . . ?
N007 C00M C00S C01M 159.3(6) . . . . ?
N007 C00M C011 C00J -163.5(5) . . . . ?
N007 C00V C017 C00U -8.4(9) . . . . ?
N007 C00V C017 C01I 170.5(6) . . . . ?
O009 C00T C00Z C01F 166.5(7) . . . . ?
O009 C00T C00Z C01N -7.2(11) . . . . ?
N00B C00N C016 C00I -9.5(10) . . . . ?
N00B C00N C016 C01K 175.9(6) . . . . ?
N00B C010 C01M C00S -164.9(6) . . . . ?
N00B C02C C02I C02R -68.9(10) . . . . ?
O00D C00N C016 C00I 171.2(7) . . . . ?
O00D C00N C016 C01K -3.4(10) . . . . ?
N00F C00T C00Z C01F -11.0(10) . . . . ?
N00F C00T C00Z C01N 175.3(7) . . . . ?
N00F C015 C01E C01U -165.7(7) . . . . ?
N00F C015 C01W C018 162.9(6) . . . . ?
N00F C015 C01W C01F -19.4(9) . . . . ?
N00F C023 C02H C02T -72.4(9) . . . . ?
N00G C01A C01T C019 -13.2(9) . . . . ?
N00G C01A C01T C01Z 167.5(6) . . . . ?
N00G C02K C02Y C02S -68.8(9) . . . . ?
N00H C02F C037 C035 -71.6(10) . . . . ?
C00I C00J C010 N00B -17.2(9) . . . . ?
C00I C00J C010 C01M 165.7(5) . . . . ?
C00I C00J C011 C00M -179.1(5) . . . . ?
C00I C016 C01K C00P 4.4(9) . . . . ?
C00J C00I C00R C00Q 175.7(5) . . . . ?
C00J C00I C016 C00N 5.7(9) . . . . ?
C00J C00I C016 C01K -179.9(5) . . . . ?
C00J C010 C01M C00S 12.2(9) . . . . ?
N00K C01C C01Q C026 -165.7(6) . . . . ?
N00K C01C C021 Br02 -18.4(9) . . . . ?
N00K C01C C021 C01X 165.0(7) . . . . ?
N00K C02B C036 C031 -70.5(10) . . . . ?
O00L C022 N029 C02Z 168.6(9) . . . . ?
O00L C022 N029 C11 -13.4(18) . . . . ?
C00M N007 C00V O005 -176.2(6) . . . . ?
C00M N007 C00V C017 2.1(8) . . . . ?
C00M N007 C02L C02G 81.7(7) . . . . ?
C00M C00S C00U C017 11.6(9) . . . . ?
C00M C00S C00U C01N -169.3(6) . . . . ?
C00M C00S C01M C010 5.5(9) . . . . ?
C00N N00B C010 C00J 13.9(10) . . . . ?
C00N N00B C010 C01M -169.0(6) . . . . ?
C00N N00B C02C C02I -83.9(9) . . . . ?
C00N C016 C01K C00P 179.1(6) . . . . ?
C00O C013 C019 C01P 15.6(10) . . . . ?
C00O C013 C019 C01T -167.2(6) . . . . ?
C00O C013 C01L N00G 158.3(6) . . . . ?
C00O C013 C01L C00X -20.6(9) . . . . ?
C00P C00Q C00R C00I 3.4(9) . . . . ?
C00P C00Q C01H O008 167.8(6) . . . . ?
C00P C00Q C01H N00H -13.8(9) . . . . ?
C00P C00Y C012 N00H -19.0(8) . . . . ?
C00P C00Y C012 C00O 164.2(5) . . . . ?
C00Q C00P C00Y C00X -166.0(6) . . . . ?
C00Q C00P C00Y C012 9.2(8) . . . . ?
C00Q C00P C01K C016 0.5(8) . . . . ?
C00R C00I C00J C010 -166.7(6) . . . . ?
C00R C00I C00J C011 15.5(9) . . . . ?
C00R C00I C016 C00N -179.9(6) . . . . ?
C00R C00I C016 C01K -5.5(9) . . . . ?
C00R C00Q C01H O008 -7.4(9) . . . . ?
C00R C00Q C01H N00H 170.9(5) . . . . ?
C00S C00M C011 C00J 14.6(8) . . . . ?
C00S C00U C017 C00V 1.4(9) . . . . ?
C00S C00U C017 C01I -177.4(6) . . . . ?
C00S C00U C01N C00Z 175.7(6) . . . . ?
C00T N00F C015 C01E -164.2(7) . . . . ?
C00T N00F C015 C01W 16.6(10) . . . . ?
C00T N00F C023 C02H -80.3(8) . . . . ?
C00T C00Z C01F C01I -174.0(6) . . . . ?
C00T C00Z C01F C01W 7.3(9) . . . . ?
C00T C00Z C01N C00U 177.4(6) . . . . ?
C00U C00S C01M C010 -177.5(6) . . . . ?
C00U C017 C01I C01F -0.2(10) . . . . ?
C00V N007 C00M C00S 11.4(9) . . . . ?
C00V N007 C00M C011 -170.5(5) . . . . ?
C00V N007 C02L C02G -83.4(7) . . . . ?
C00V C017 C01I C01F -179.1(6) . . . . ?
C00W C01V C01Z C01T -3.6(10) . . . . ?
C00X C00Y C012 N00H 156.5(6) . . . . ?
C00X C00Y C012 C00O -20.3(8) . . . . ?
C00Y C00P C00Q C00R -178.1(5) . . . . ?
C00Y C00P C00Q C01H 6.9(8) . . . . ?
C00Y C00P C01K C016 173.9(6) . . . . ?
C00Y C00X C01L N00G -163.6(6) . . . . ?
C00Y C00X C01L C013 15.2(10) . . . . ?
C00Z C01F C01I C017 -1.3(9) . . . . ?
C00Z C01F C01W C015 8.0(9) . . . . ?
C00Z C01F C01W C018 -174.4(7) . . . . ?
C010 N00B C00N O00D 178.8(7) . . . . ?
C010 N00B C00N C016 -0.5(10) . . . . ?
C010 N00B C02C C02I 84.8(8) . . . . ?
C010 C00J C011 C00M 3.1(9) . . . . ?
C011 C00J C010 N00B 160.7(5) . . . . ?
C011 C00J C010 C01M -16.5(9) . . . . ?
C011 C00M C00S C00U 163.9(5) . . . . ?
C011 C00M C00S C01M -18.9(8) . . . . ?
C012 N00H C01H O008 -177.7(6) . . . . ?
C012 N00H C01H C00Q 4.0(9) . . . . ?
C012 N00H C02F C037 88.7(8) . . . . ?
C012 C00O C013 C019 -175.1(6) . . . . ?
C012 C00O C013 C01L 5.3(10) . . . . ?
C013 C00O C012 N00H -161.7(6) . . . . ?
C013 C00O C012 C00Y 15.0(9) . . . . ?
C013 C019 C01P C00W 171.8(6) . . . . ?
C013 C019 C01T C01A 4.7(9) . . . . ?
C013 C019 C01T C01Z -176.0(6) . . . . ?
N014 C01O C01U C01B -12.3(10) . . . . ?
N014 C01O C01U C01E 163.8(7) . . . . ?
C015 N00F C00T O009 -178.9(7) . . . . ?
C015 N00F C00T C00Z -1.4(11) . . . . ?
C015 N00F C023 C02H 83.8(8) . . . . ?
C015 C01E C01U C01B 179.2(7) . . . . ?
C015 C01E C01U C01O 3.3(10) . . . . ?
C016 C00I C00J C010 7.5(8) . . . . ?
C016 C00I C00J C011 -170.3(6) . . . . ?
C016 C00I C00R C00Q 1.7(8) . . . . ?
C017 C00U C01N C00Z -5.2(9) . . . . ?
C018 C01O C01U C01B 166.2(7) . . . . ?
C018 C01O C01U C01E -17.7(10) . . . . ?
C019 C013 C01L N00G -21.3(9) . . . . ?
C019 C013 C01L C00X 159.8(6) . . . . ?
C019 C01T C01Z C01V 3.1(10) . . . . ?
C01A N00G C01L C00X -168.1(7) . . . . ?
C01A N00G C01L C013 13.1(10) . . . . ?
C01A N00G C02K C02Y -88.6(7) . . . . ?
C01A C01T C01Z C01V -177.6(6) . . . . ?
C01B C01J C01R C022 169.5(7) . . . . ?
C01B C01J C01R C02M -5.5(11) . . . . ?
C01B C020 C024 C02M 3.0(14) . . . . ?
C01B C020 C032 N014 -16.1(13) . . . . ?
C01B C020 C032 O02D 160.9(9) . . . . ?
C01C N00K C01Y O00A 174.1(7) . . . . ?
C01C N00K C01Y C00W -5.5(9) . . . . ?
C01C N00K C02B C036 -6.4(10) . . . . ?
C01C C01Q C026 Br01 177.6(5) . . . . ?
C01C C01Q C026 C027 2.3(10) . . . . ?
C01E C015 C01W C018 -16.4(10) . . . . ?
C01E C015 C01W C01F 161.4(6) . . . . ?
C01F C00Z C01N C00U 3.8(10) . . . . ?
C01H N00H C012 C00O -171.0(6) . . . . ?
C01H N00H C012 C00Y 12.4(9) . . . . ?
C01H N00H C02F C037 -77.2(8) . . . . ?
C01H C00Q C00R C00I 178.6(5) . . . . ?
C01I C01F C01W C015 -170.6(6) . . . . ?
C01I C01F C01W C018 7.1(10) . . . . ?
C01J C01B C01U C01E 9.8(12) . . . . ?
C01J C01B C01U C01O -174.4(7) . . . . ?
C01J C01B C020 C024 0.8(12) . . . . ?
C01J C01B C020 C032 -171.2(7) . . . . ?
C01J C01R C022 O00L -78.4(9) . . . . ?
C01J C01R C022 N029 104.8(9) . . . . ?
C01J C01R C02M C024 9.2(12) . . . . ?
C01K C00P C00Q C00R -4.4(8) . . . . ?
C01K C00P C00Q C01H -179.5(6) . . . . ?
C01K C00P C00Y C00X 20.7(9) . . . . ?
C01K C00P C00Y C012 -164.0(6) . . . . ?
C01L N00G C01A O006 -172.3(6) . . . . ?
C01L N00G C01A C01T 4.3(10) . . . . ?
C01L N00G C02K C02Y 81.0(8) . . . . ?
C01L C00X C00Y C00P -179.6(6) . . . . ?
C01L C00X C00Y C012 5.2(9) . . . . ?
C01L C013 C019 C01P -164.8(6) . . . . ?
C01L C013 C019 C01T 12.3(9) . . . . ?
C01M C00S C00U C017 -165.4(6) . . . . ?
C01M C00S C00U C01N 13.7(9) . . . . ?
C01N C00U C017 C00V -177.7(6) . . . . ?
C01N C00U C017 C01I 3.5(9) . . . . ?
C01N C00Z C01F C01I -0.5(10) . . . . ?
C01N C00Z C01F C01W -179.1(6) . . . . ?
C01O N014 C02E C02A 75.0(9) . . . . ?
C01O N014 C032 C020 3.9(13) . . . . ?
C01O N014 C032 O02D -173.0(9) . . . . ?
C01O C018 C01W C015 2.1(11) . . . . ?
C01O C018 C01W C01F -175.5(7) . . . . ?
C01P C00W C01V C01Z -0.3(10) . . . . ?
C01P C00W C01Y O00A -52.8(9) . . . . ?
C01P C00W C01Y N00K 126.9(7) . . . . ?
C01P C019 C01T C01A -178.0(6) . . . . ?
C01P C019 C01T C01Z 1.3(10) . . . . ?
C01Q C01C C021 Br02 171.3(5) . . . . ?
C01Q C01C C021 C01X -5.3(10) . . . . ?
C01Q C026 C027 N01S 169.4(7) . . . . ?
C01Q C026 C027 C01X -8.4(10) . . . . ?
C01R C022 N029 C02Z -14.6(14) . . . . ?
C01R C022 N029 C11 163.5(12) . . . . ?
C01T C019 C01P C00W -5.3(9) . . . . ?
C01U C01B C01J C01R 175.1(7) . . . . ?
C01U C01B C020 C024 -174.4(8) . . . . ?
C01U C01B C020 C032 13.6(11) . . . . ?
C01V C00W C01P C019 4.9(10) . . . . ?
C01V C00W C01Y O00A 122.8(8) . . . . ?
C01V C00W C01Y N00K -57.5(9) . . . . ?
C01W C015 C01E C01U 13.5(10) . . . . ?
C01W C018 C01O N014 -166.6(7) . . . . ?
C01W C018 C01O C01U 14.9(11) . . . . ?
C01W C01F C01I C017 177.3(6) . . . . ?
C01Y N00K C01C C01Q -66.6(9) . . . . ?
C01Y N00K C01C C021 123.2(7) . . . . ?
C01Y N00K C02B C036 167.7(7) . . . . ?
C01Y C00W C01P C019 -179.3(6) . . . . ?
C01Y C00W C01V C01Z -175.9(7) . . . . ?
C020 C01B C01J C01R 0.3(10) . . . . ?
C020 C01B C01U C01E -175.4(7) . . . . ?
C020 C01B C01U C01O 0.5(10) . . . . ?
C020 C024 C02M C01R -7.9(14) . . . . ?
C021 C01C C01Q C026 4.8(10) . . . . ?
C021 C01X C027 N01S -170.0(7) . . . . ?
C021 C01X C027 C026 7.8(10) . . . . ?
C022 C01R C02M C024 -165.7(8) . . . . ?
C022 N029 C02Z C03E 120.8(10) . . . . ?
C022 N029 C02Z C034 -81.9(13) . . . . ?
C022 N029 C11 C3 137.5(17) . . . . ?
C023 N00F C00T O009 -16.3(11) . . . . ?
C023 N00F C00T C00Z 161.2(7) . . . . ?
C023 N00F C015 C01E 33.3(10) . . . . ?
C023 N00F C015 C01W -145.9(7) . . . . ?
C023 C02H C02T C02Q 93.7(11) . . . . ?
C024 C020 C032 N014 172.0(9) . . . . ?
C024 C020 C032 O02D -11.0(15) . . . . ?
C025 C028 C02G C02L 91.8(9) . . . . ?
C027 N01S C02W C02N 87.2(9) . . . . ?
C027 C01X C021 Br02 -177.9(5) . . . . ?
C027 C01X C021 C01C -1.1(11) . . . . ?
C028 C025 C030 C02R 168.1(8) . . . . ?
C028 C02G C02L N007 -66.1(9) . . . . ?
N029 C02Z C03E Br04 -26.8(11) . . . . ?
N029 C02Z C03E C7 156.2(12) . . . . ?
N029 C02Z C034 C03A -157.5(11) . . . . ?
N029 C11 C3 C4 4(3) . . . . ?
C02A C02P C033 C02Q -166.5(9) . . . . ?
C02B N00K C01C C01Q 107.0(7) . . . . ?
C02B N00K C01C C021 -63.3(9) . . . . ?
C02B N00K C01Y O00A 0.3(10) . . . . ?
C02B N00K C01Y C00W -179.3(6) . . . . ?
C02C N00B C00N O00D -13.1(11) . . . . ?
C02C N00B C00N C016 167.6(7) . . . . ?
C02C N00B C010 C00J -154.1(7) . . . . ?
C02C N00B C010 C01M 22.9(9) . . . . ?
C02C C02I C02R C030 91.6(11) . . . . ?
C02E N014 C01O C018 29.0(11) . . . . ?
C02E N014 C01O C01U -152.6(8) . . . . ?
C02E N014 C032 C020 167.1(8) . . . . ?
C02E N014 C032 O02D -9.8(14) . . . . ?
C02E C02A C02P C033 89.7(10) . . . . ?
C02F N00H C012 C00O 23.7(9) . . . . ?
C02F N00H C012 C00Y -152.8(6) . . . . ?
C02F N00H C01H O008 -12.5(10) . . . . ?
C02F N00H C01H C00Q 169.2(6) . . . . ?
C02I C02R C030 C025 -162.1(8) . . . . ?
C02J C02O C031 C036 -79.6(11) . . . . ?
C02K N00G C01A O006 -3.2(10) . . . . ?
C02K N00G C01A C01T 173.5(6) . . . . ?
C02K N00G C01L C00X 23.0(10) . . . . ?
C02K N00G C01L C013 -155.9(7) . . . . ?
C02L N007 C00M C00S -152.8(6) . . . . ?
C02L N007 C00M C011 25.3(8) . . . . ?
C02L N007 C00V O005 -11.4(9) . . . . ?
C02L N007 C00V C017 166.9(6) . . . . ?
C02M C01R C022 O00L 96.9(9) . . . . ?
C02M C01R C022 N029 -80.0(11) . . . . ?
C02O C02J C02U C02N -174.9(6) . . . . ?
C02O C031 C036 C02B -179.7(8) . . . . ?
C02P C02A C02E N014 -66.4(10) . . . . ?
C02S C02V C02X C035 168.1(8) . . . . ?
C02T C02Q C033 C02P 172.0(9) . . . . ?
C02U C02J C02O C031 -82.7(10) . . . . ?
C02U C02N C02W N01S -60.1(11) . . . . ?
C02V C02S C02Y C02K 94.0(9) . . . . ?
C02V C02X C035 C037 -161.1(9) . . . . ?
C02W N01S C027 C01X 48.3(10) . . . . ?
C02W N01S C027 C026 -129.4(8) . . . . ?
C02W C02N C02U C02J -65.7(10) . . . . ?
C02X C035 C037 C02F 93.5(11) . . . . ?
C02Y C02S C02V C02X -165.2(7) . . . . ?
C02Z N029 C11 C3 -44(2) . . . . ?
C02Z C03E C7 C2 0.0 . . . . ?
C03E C02Z C034 C03A 0.0 . . . . ?
C03E C7 C2 C03A 0.0 . . . . ?
C03E C7 C2 N03H -164.9(14) . . . . ?
C7 C2 C03A Br03 171.8(9) . . . . ?
C7 C2 C03A C034 0.0 . . . . ?
C7 C2 N03H C6 33.1(18) . . . . ?
C2 C03A C034 C02Z 0.0 . . . . ?
C2 N03H C6 C8 30.5(19) . . . . ?
C03A C2 N03H C6 -132.2(12) . . . . ?
C034 C02Z C03E Br04 177.0(9) . . . . ?
C034 C02Z C03E C7 0.0 . . . . ?
C030 C025 C028 C02G -160.0(7) . . . . ?
C032 N014 C01O C018 -168.2(8) . . . . ?
C032 N014 C01O C01U 10.3(12) . . . . ?
C032 N014 C02E C02A -88.5(10) . . . . ?
C032 C020 C024 C02M 175.0(9) . . . . ?
C033 C02Q C02T C02H -152.1(10) . . . . ?
N03H C2 C03A Br03 -22.7(11) . . . . ?
N03H C2 C03A C034 165.5(12) . . . . ?
C8 C1 C0AA C5 -82.6(12) . . . . ?
C11 N029 C02Z C03E -57.5(14) . . . . ?
C11 N029 C02Z C034 99.9(11) . . . . ?
C11 C3 C4 C5 132(2) . . . . ?
C1 C8 C6 N03H 98.0(16) . . . . ?
C1 C0AA C5 C4 140.6(13) . . . . ?
C3 C4 C5 C0AA -152.5(14) . . . . ?
C6 C8 C1 C0AA -95.1(14) . . . . ?

_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 -0.563 -0.248 -0.556 4726.6 1285.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
