# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_7050-a-100k_autored
_database_code_depnum_ccdc_archive 'CCDC 2419510'
loop_
_audit_author_name
_audit_author_address
'Zhou qian '
;Yunnan University
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H37 N3, 2(Br), 3(H2 O), C H4 O'
_chemical_formula_sum            'C53 H47 Br2 N3 O4'
_chemical_formula_weight         949.75
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.3843(11)
_cell_length_b                   7.1312(2)
_cell_length_c                   33.4701(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.967(3)
_cell_angle_gamma                90
_cell_volume                     9073.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6737
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4050
_cell_measurement_theta_min      2.3180
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.691
_exptl_absorpt_coefficient_mu    2.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24730
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.088
_diffrn_reflns_theta_min         2.325
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  -2.00   0.50    0.31    --  -39.45  98.00 108.00  142
  2  ω    -68.00 -43.00   0.50    0.31    --  -52.00  98.00 108.00   50
  3  ω    -44.00  41.00   0.50    0.31    --  -39.45  37.00-120.00  170
  4  ω    -10.00  82.00   0.50    0.31    --   39.45 -98.00   0.00  184
  5  ω     33.00  84.00   0.50    1.24    --  111.82 -94.00  90.00  102
  6  ω     49.00 100.00   0.50    1.24    --  111.82 -94.00  60.00  102
  7  ω     57.00 104.00   0.50    1.24    --  111.82 -98.00   0.00   94
  8  ω     67.00  95.00   0.50    1.24    --  111.82 -77.00   0.00   56
  9  ω     38.00  66.00   0.50    1.24    --  111.82 -61.00 120.00   56
 10  ω     42.00  67.00   0.50    1.24    --  111.82 -61.00  60.00   50
 11  ω     38.00  66.00   0.50    1.24    --  111.82 -61.00  30.00   56
 12  ω     38.00  64.00   0.50    1.24    --  111.82 -61.00 -30.00   52
 13  ω     39.00  68.00   0.50    1.24    --  111.82 -61.00-180.00   58
 14  ω     41.00  66.00   0.50    1.24    --  111.82 -61.00-150.00   50
 15  ω     38.00  64.00   0.50    1.24    --  111.82 -61.00-120.00   52
 16  ω     88.00 164.00   0.50    1.24    --  111.82  98.00 108.00  152
 17  ω     86.00 158.00   0.50    1.24    --  111.82 111.00  60.00  144
 18  ω     51.00 102.00   0.50    1.24    --  111.82 179.00   0.00  102
 19  ω     42.00 122.00   0.50    1.24    --  111.82 179.00-150.00  160
 20  ω     83.00 144.00   0.50    1.24    --  111.82  61.00  30.00  122
 21  ω    119.00 162.00   0.50    1.24    --  111.82  30.00  60.00   86
 22  ω     79.00 104.00   0.50    1.24    --  111.82  30.00  60.00   50
 23  ω   -132.00-107.00   0.50    0.31    --  -52.00 -94.00  60.00   50
 24  ω   -132.00 -87.00   0.50    0.31    --  -52.00 -94.00  30.00   90
 25  ω   -132.00-107.00   0.50    0.31    --  -52.00 -94.00 -90.00   50
 26  ω   -132.00-107.00   0.50    0.31    --  -52.00 -94.00-120.00   50
 27  ω   -119.00 -94.00   0.50    0.31    --  -52.00 -94.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0339771000
_diffrn_orient_matrix_UB_12      -0.1174907000
_diffrn_orient_matrix_UB_13      -0.0071495000
_diffrn_orient_matrix_UB_21      0.0195067000
_diffrn_orient_matrix_UB_22      -0.1664842000
_diffrn_orient_matrix_UB_23      0.0223103000
_diffrn_orient_matrix_UB_31      -0.0103692000
_diffrn_orient_matrix_UB_32      0.0716622000
_diffrn_orient_matrix_UB_33      0.0401504000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6483
_reflns_number_total             9086
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9086
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0909
_refine_ls_restrained_S_all      1.045
_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)+(0.1831P)²+7.4147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2806
_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, All O(H,H) groups
2. Restrained distances
 O1A-C53A = O1-C53
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Br1 \\sim Br2 \\sim Br3 \\sim Br4 \\sim Br5 \\sim Br6 \\sim Br7 \\sim Br8:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O2 \\sim O1 \\sim O4 \\sim O3 \\sim O1A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C53 \\sim O1 \\sim C53A \\sim O1A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Br1, Br2, Br3, Br4, Br5, Br6, Br7, Br8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O2, O1, O4, O3, O1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C53A, O1A, C53, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 1*[Sof(Br1)]+1*[Sof(Br2)]+1*[Sof(Br3)]+1*[Sof(Br4)]+1*[Sof(Br5)]+1*[Sof(Br6)]+
 1*[Sof(Br7)]+1*[Sof(Br8)]=2 with esd of 0
 Sof(O1A)=Sof(H1AA)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(9)
 Sof(O1)=Sof(H1A)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(9)
6.a Riding coordinates:
 O2(H2A,H2B), O1(H1A), O4(H4A,H4B), O3(H3A,H3B), O1A(H1AA)
6.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C18(H18A,H18B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C50(H50), C8(H8), C17(H17), C24(H24), C3(H3), C11(H11), C2(H2),
 C10(H10), C5(H5), C37(H37), C34(H34), C14(H14), C36(H36), C35(H35), C16(H16),
 C15(H15), C41(H41), C51(H51), C21(H21), C31(H31), C42(H42), C44(H44), C46(H46),
  C48(H48), C22(H22), C30(H30), C26(H26), C28(H28), C43(H43), C49(H49),
 C23(H23), C29(H29)
6.d Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C53A(H53D,H53E,H53F)
;
_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
N1 N 0.07559(9) 0.2547(6) 0.51192(10) 0.0533(8) Uani 1 1 d . . . . .
H1 H 0.098737 0.255153 0.515643 0.064 Uiso 1 1 calc R U . . .
N3 N -0.07999(9) 0.5899(6) 0.32433(10) 0.0534(9) Uani 1 1 d . . . . .
N2 N -0.08019(10) -0.0957(6) 0.64848(10) 0.0541(9) Uani 1 1 d . . . . .
C33 C -0.02681(10) 0.4673(6) 0.38394(12) 0.0448(8) Uani 1 1 d . . . . .
C4 C 0.00085(11) 0.0868(5) 0.58291(12) 0.0451(8) Uani 1 1 d . . . . .
C50 C -0.15638(18) 1.0601(8) 0.36508(18) 0.0782(15) Uani 1 1 d . . . . .
H50 H -0.143100 1.162729 0.377175 0.094 Uiso 1 1 calc R U . . .
C32 C -0.16006(15) -0.2814(8) 0.62337(14) 0.0677(13) Uani 1 1 d . . . . .
C8 C -0.00755(10) 0.3406(5) 0.45238(11) 0.0419(8) Uani 1 1 d . . . . .
H8 H -0.031462 0.322335 0.455840 0.050 Uiso 1 1 calc R U . . .
C17 C -0.06253(12) 0.0483(7) 0.59057(12) 0.0534(10) Uani 1 1 d . . . . .
H17 H -0.068893 0.104254 0.564833 0.064 Uiso 1 1 calc R U . . .
C24 C -0.2164(2) 0.2108(11) 0.6490(2) 0.0914(19) Uani 1 1 d . . . . .
H24 H -0.240223 0.230108 0.637550 0.110 Uiso 1 1 calc R U . . .
C3 C 0.03707(11) 0.0611(6) 0.59851(12) 0.0487(9) Uani 1 1 d . . . . .
H3 H 0.042881 0.008867 0.624693 0.058 Uiso 1 1 calc R U . . .
C12 C 0.05453(10) 0.3193(6) 0.47815(12) 0.0465(9) Uani 1 1 d . . . . .
C1 C 0.05452(11) 0.1892(6) 0.53893(12) 0.0482(9) Uani 1 1 d . . . . .
C7 C 0.01912(10) 0.2930(5) 0.48306(11) 0.0417(8) Uani 1 1 d . . . . .
C11 C 0.06379(11) 0.3999(6) 0.44287(12) 0.0502(9) Uani 1 1 d . . . . .
H11 H 0.087695 0.422339 0.439895 0.060 Uiso 1 1 calc R U . . .
C6 C 0.01908(10) 0.2123(5) 0.52228(11) 0.0430(8) Uani 1 1 d . . . . .
C2 C 0.06386(11) 0.1089(6) 0.57720(13) 0.0531(10) Uani 1 1 d . . . . .
H2 H 0.087791 0.088443 0.587937 0.064 Uiso 1 1 calc R U . . .
C10 C 0.03710(10) 0.4451(6) 0.41286(12) 0.0463(8) Uani 1 1 d . . . . .
H10 H 0.042962 0.498337 0.388643 0.056 Uiso 1 1 calc R U . . .
C5 C -0.00753(10) 0.1599(5) 0.54419(11) 0.0419(8) Uani 1 1 d . . . . .
H5 H -0.031462 0.173832 0.532759 0.050 Uiso 1 1 calc R U . . .
C9 C 0.00093(10) 0.4157(5) 0.41640(12) 0.0434(8) Uani 1 1 d . . . . .
C13 C -0.02701(11) 0.0318(6) 0.60629(12) 0.0463(8) Uani 1 1 d . . . . .
C37 C -0.06241(11) 0.4389(6) 0.38708(12) 0.0512(9) Uani 1 1 d . . . . .
H37 H -0.068835 0.375618 0.409942 0.061 Uiso 1 1 calc R U . . .
C34 C -0.01971(11) 0.5517(6) 0.34790(12) 0.0491(9) Uani 1 1 d . . . . .
H34 H 0.003984 0.568388 0.343353 0.059 Uiso 1 1 calc R U . . .
C14 C -0.01980(12) -0.0476(6) 0.64534(12) 0.0513(9) Uani 1 1 d . . . . .
H14 H 0.003818 -0.058460 0.658071 0.062 Uiso 1 1 calc R U . . .
C36 C -0.08823(12) 0.5018(7) 0.35738(13) 0.0568(10) Uani 1 1 d . . . . .
H36 H -0.112250 0.482812 0.360264 0.068 Uiso 1 1 calc R U . . .
C35 C -0.04629(12) 0.6096(7) 0.31959(12) 0.0545(10) Uani 1 1 d . . . . .
H35 H -0.040686 0.666089 0.295579 0.065 Uiso 1 1 calc R U . . .
C16 C -0.08847(13) -0.0150(8) 0.61178(13) 0.0610(11) Uani 1 1 d . . . . .
H16 H -0.112464 -0.001926 0.600534 0.073 Uiso 1 1 calc R U . . .
C15 C -0.04680(13) -0.1087(7) 0.66480(12) 0.0563(10) Uani 1 1 d . . . . .
H15 H -0.041399 -0.162290 0.690910 0.068 Uiso 1 1 calc R U . . .
C38 C -0.10759(13) 0.6644(9) 0.29195(15) 0.0715(14) Uani 1 1 d . . . . .
H38A H -0.103273 0.799637 0.288102 0.086 Uiso 1 1 calc R U . . .
H38B H -0.105371 0.599700 0.266261 0.086 Uiso 1 1 calc R U . . .
C18 C -0.10770(13) -0.1758(10) 0.67112(14) 0.0703(14) Uani 1 1 d . . . . .
H18A H -0.103546 -0.312142 0.674683 0.084 Uiso 1 1 calc R U . . .
H18B H -0.105250 -0.118156 0.698275 0.084 Uiso 1 1 calc R U . . .
C39 C -0.14439(12) 0.6391(8) 0.30141(13) 0.0580(11) Uani 1 1 d . . . . .
C19 C -0.14432(13) -0.1457(8) 0.65081(13) 0.0635(12) Uani 1 1 d . . . . .
C40 C -0.16378(13) 0.4777(8) 0.28738(12) 0.0600(11) Uani 1 1 d . . . . .
C52 C -0.15966(12) 0.7764(7) 0.32366(13) 0.0563(10) Uani 1 1 d . . . . .
C20 C -0.16281(14) 0.0211(8) 0.65831(13) 0.0653(13) Uani 1 1 d . . . . .
C41 C -0.14858(19) 0.3272(10) 0.26811(14) 0.0787(17) Uani 1 1 d . . . . .
H41 H -0.124484 0.334582 0.264595 0.094 Uiso 1 1 calc R U . . .
C45 C -0.20018(13) 0.4622(7) 0.29366(14) 0.0612(11) Uani 1 1 d . . . . .
C51 C -0.14110(15) 0.9376(8) 0.34150(15) 0.0697(13) Uani 1 1 d . . . . .
H51 H -0.117603 0.959322 0.336726 0.084 Uiso 1 1 calc R U . . .
C47 C -0.19538(12) 0.7548(7) 0.33044(14) 0.0577(11) Uani 1 1 d . . . . .
C21 C -0.14669(19) 0.1667(9) 0.68316(15) 0.0785(16) Uani 1 1 d . . . . .
H21 H -0.122779 0.153247 0.694698 0.094 Uiso 1 1 calc R U . . .
C31 C -0.14243(19) -0.4456(9) 0.61216(17) 0.0809(16) Uani 1 1 d . . . . .
H31 H -0.118899 -0.468840 0.624093 0.097 Uiso 1 1 calc R U . . .
C27 C -0.19547(15) -0.2527(9) 0.60472(15) 0.0700(14) Uani 1 1 d . . . . .
C42 C -0.1669(3) 0.1759(11) 0.25478(17) 0.097(2) Uani 1 1 d . . . . .
H42 H -0.155946 0.076657 0.242300 0.116 Uiso 1 1 calc R U . . .
C44 C -0.21958(19) 0.3003(9) 0.27828(18) 0.0818(16) Uani 1 1 d . . . . .
H44 H -0.243731 0.288144 0.281254 0.098 Uiso 1 1 calc R U . . .
C46 C -0.21434(13) 0.6022(8) 0.31506(15) 0.0635(12) Uani 1 1 d . . . . .
H46 H -0.238236 0.592006 0.319269 0.076 Uiso 1 1 calc R U . . .
C48 C -0.21014(16) 0.8907(9) 0.35472(19) 0.0771(15) Uani 1 1 d . . . . .
H48 H -0.233969 0.877859 0.359031 0.093 Uiso 1 1 calc R U . . .
C22 C -0.1637(2) 0.3194(11) 0.69075(19) 0.094(2) Uani 1 1 d . . . . .
H22 H -0.151904 0.414452 0.707327 0.113 Uiso 1 1 calc R U . . .
C30 C -0.1586(3) -0.5694(11) 0.5848(2) 0.097(2) Uani 1 1 d . . . . .
H30 H -0.146196 -0.676663 0.577567 0.116 Uiso 1 1 calc R U . . .
C26 C -0.21325(15) -0.0960(10) 0.61373(17) 0.0767(15) Uani 1 1 d . . . . .
H26 H -0.236979 -0.080474 0.601677 0.092 Uiso 1 1 calc R U . . .
C28 C -0.2111(2) -0.3938(11) 0.57678(19) 0.0913(19) Uani 1 1 d . . . . .
H28 H -0.234932 -0.380759 0.564908 0.110 Uiso 1 1 calc R U . . .
C43 C -0.2033(2) 0.1641(10) 0.25939(19) 0.096(2) Uani 1 1 d . . . . .
H43 H -0.216458 0.057870 0.248955 0.115 Uiso 1 1 calc R U . . .
C49 C -0.19110(18) 1.0371(9) 0.37171(18) 0.0822(16) Uani 1 1 d . . . . .
H49 H -0.201428 1.123868 0.388129 0.099 Uiso 1 1 calc R U . . .
C23 C -0.1990(3) 0.3434(10) 0.6747(2) 0.100(2) Uani 1 1 d . . . . .
H23 H -0.211172 0.452251 0.681473 0.121 Uiso 1 1 calc R U . . .
C29 C -0.1927(3) -0.5413(12) 0.5674(2) 0.103(2) Uani 1 1 d . . . . .
H29 H -0.203399 -0.629430 0.548264 0.123 Uiso 1 1 calc R U . . .
C25 C -0.19792(15) 0.0425(9) 0.63997(16) 0.0716(14) Uani 1 1 d . . . . .
Br1 Br -0.06021(4) 0.1188(2) 0.28135(4) 0.0563(4) Uani 0.519(3) 1 d . U P A 1
Br2 Br -0.05983(4) 0.3849(3) 0.69911(5) 0.0642(5) Uani 0.449(3) 1 d . U P B 2
Br3 Br -0.10638(7) 0.2407(5) 0.48093(9) 0.0616(6) Uani 0.366(3) 1 d . U P C 3
O2 O -0.15313(18) -0.0313(10) 0.5351(2) 0.157(3) Uani 1 1 d . . . . .
H2A H -0.143704 0.052513 0.520983 0.235 Uiso 1 1 d R U . . .
H2B H -0.152514 -0.140107 0.523373 0.235 Uiso 1 1 d R U . . .
O1 O -0.14770(15) 0.6493(10) 0.4855(2) 0.092(2) Uani 0.697(8) 1 d D U P D 1
H1A H -0.154084 0.536461 0.491185 0.138 Uiso 0.697(8) 1 d R U P D 1
O4 O -0.2142(3) 0.285(2) 0.4567(3) 0.268(7) Uani 1 1 d . . . . .
H4A H -0.198563 0.351270 0.446483 0.402 Uiso 1 1 d R U . . .
H4B H -0.230893 0.363900 0.459623 0.402 Uiso 1 1 d R U . . .
O3 O -0.2265(3) -0.011(2) 0.5066(3) 0.281(7) Uani 1 1 d . . . . .
H3A H -0.207402 -0.069381 0.516654 0.422 Uiso 1 1 d R U . . .
H3B H -0.222102 0.059829 0.486644 0.422 Uiso 1 1 d R U . . .
O1A O -0.1475(3) 0.512(2) 0.4345(5) 0.090(4) Uani 0.303(8) 1 d D U P D 2
H1AA H -0.132212 0.470505 0.452699 0.135 Uiso 0.303(8) 1 d R U P D 2
Br4 Br 0.000000 0.6202(17) 0.750000 0.132(6) Uani 0.116(4) 2 d S T P E 4
Br5 Br 0.000000 -0.139(2) 0.250000 0.185(8) Uani 0.141(4) 2 d S T P F 5
Br6 Br -0.06027(15) 0.0359(12) 0.2708(2) 0.0640(18) Uani 0.127(3) 1 d . U P G 6
Br7 Br -0.0598(2) 0.4674(15) 0.7104(3) 0.068(2) Uani 0.104(3) 1 d . U P H 7
Br8 Br -0.12051(10) 0.2372(6) 0.47697(13) 0.0708(9) Uani 0.307(3) 1 d . U P I 9
C53 C -0.1669(4) 0.682(3) 0.4459(4) 0.146(4) Uani 0.697(8) 1 d D U P D 1
H53A H -0.160938 0.584269 0.427324 0.220 Uiso 0.697(8) 1 calc R U P D 1
H53B H -0.160454 0.804981 0.436031 0.220 Uiso 0.697(8) 1 calc R U P D 1
H53C H -0.192172 0.678821 0.447298 0.220 Uiso 0.697(8) 1 calc R U P D 1
C53A C -0.1404(9) 0.708(3) 0.4404(12) 0.138(6) Uani 0.303(8) 1 d D U P D 2
H53D H -0.155832 0.780238 0.420332 0.207 Uiso 0.303(8) 1 calc R U P D 2
H53E H -0.115778 0.733007 0.437445 0.207 Uiso 0.303(8) 1 calc R U P D 2
H53F H -0.144662 0.744065 0.467559 0.207 Uiso 0.303(8) 1 calc R U P D 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
N1 H1 0.8800 . ?
N1 C12 1.375(5) . ?
N1 C1 1.376(5) . ?
N3 C36 1.347(6) . ?
N3 C35 1.332(6) . ?
N3 C38 1.504(6) . ?
N2 C16 1.354(6) . ?
N2 C15 1.325(6) . ?
N2 C18 1.496(6) . ?
C33 C9 1.459(6) . ?
C33 C37 1.400(6) . ?
C33 C34 1.408(6) . ?
C4 C3 1.428(6) . ?
C4 C5 1.392(6) . ?
C4 C13 1.464(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.363(8) . ?
C50 C49 1.391(9) . ?
C32 C19 1.411(8) . ?
C32 C31 1.429(9) . ?
C32 C27 1.430(8) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(6) . ?
C8 C9 1.397(5) . ?
C17 H17 0.9500 . ?
C17 C13 1.397(6) . ?
C17 C16 1.377(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(11) . ?
C24 C25 1.448(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.373(6) . ?
C12 C7 1.404(5) . ?
C12 C11 1.403(6) . ?
C1 C6 1.406(6) . ?
C1 C2 1.404(6) . ?
C7 C6 1.433(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.370(6) . ?
C6 C5 1.389(5) . ?
C2 H2 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.425(5) . ?
C5 H5 0.9500 . ?
C13 C14 1.416(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.378(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.357(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(6) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.500(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.490(7) . ?
C39 C40 1.415(7) . ?
C39 C52 1.406(7) . ?
C19 C20 1.425(8) . ?
C40 C41 1.418(8) . ?
C40 C45 1.446(7) . ?
C52 C51 1.438(8) . ?
C52 C47 1.429(6) . ?
C20 C21 1.417(8) . ?
C20 C25 1.410(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.331(11) . ?
C45 C44 1.431(8) . ?
C45 C46 1.383(7) . ?
C51 H51 0.9500 . ?
C47 C46 1.370(7) . ?
C47 C48 1.431(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.313(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.360(10) . ?
C27 C26 1.365(9) . ?
C27 C28 1.446(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.427(12) . ?
C44 H44 0.9500 . ?
C44 C43 1.358(10) . ?
C46 H46 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.353(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.369(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.396(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.329(11) . ?
C43 H43 0.9500 . ?
C49 H49 0.9500 . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
O2 H2A 0.8706 . ?
O2 H2B 0.8706 . ?
O1 H1A 0.8700 . ?
O1 C53 1.443(9) . ?
O4 H4A 0.8696 . ?
O4 H4B 0.8699 . ?
O3 H3A 0.8691 . ?
O3 H3B 0.8703 . ?
O1A H1AA 0.8394 . ?
O1A C53A 1.432(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 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
C12 N1 H1 125.6 . . ?
C12 N1 C1 108.8(3) . . ?
C1 N1 H1 125.6 . . ?
C36 N3 C38 122.3(4) . . ?
C35 N3 C36 119.3(4) . . ?
C35 N3 C38 118.4(4) . . ?
C16 N2 C18 121.9(4) . . ?
C15 N2 C16 119.7(4) . . ?
C15 N2 C18 118.4(4) . . ?
C37 C33 C9 121.8(4) . . ?
C37 C33 C34 115.7(4) . . ?
C34 C33 C9 122.5(4) . . ?
C3 C4 C13 121.1(4) . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 C13 120.4(4) . . ?
C51 C50 H50 119.5 . . ?
C51 C50 C49 121.0(6) . . ?
C49 C50 H50 119.5 . . ?
C19 C32 C31 123.9(6) . . ?
C19 C32 C27 118.8(5) . . ?
C31 C32 C27 117.3(5) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C13 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C13 121.1(4) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(7) . . ?
C25 C24 H24 120.5 . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 H3 118.7 . . ?
N1 C12 C7 109.1(3) . . ?
N1 C12 C11 129.8(4) . . ?
C11 C12 C7 121.1(4) . . ?
N1 C1 C6 108.9(4) . . ?
N1 C1 C2 129.7(4) . . ?
C2 C1 C6 121.3(4) . . ?
C8 C7 C12 120.5(4) . . ?
C8 C7 C6 133.0(4) . . ?
C12 C7 C6 106.5(4) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 C12 117.5(4) . . ?
C10 C11 H11 121.2 . . ?
C1 C6 C7 106.6(3) . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 C7 133.3(4) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C11 C10 H10 118.6 . . ?
C11 C10 C9 122.9(4) . . ?
C9 C10 H10 118.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C8 C9 C33 120.4(3) . . ?
C8 C9 C10 118.3(4) . . ?
C10 C9 C33 121.3(3) . . ?
C17 C13 C4 121.6(4) . . ?
C17 C13 C14 115.9(4) . . ?
C14 C13 C4 122.5(4) . . ?
C33 C37 H37 119.6 . . ?
C36 C37 C33 120.7(4) . . ?
C36 C37 H37 119.6 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
N3 C36 C37 121.1(4) . . ?
N3 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
N3 C35 C34 122.2(4) . . ?
N3 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
N2 C16 C17 120.8(4) . . ?
N2 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
N2 C15 C14 122.3(4) . . ?
N2 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N3 C38 H38A 108.9 . . ?
N3 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 N3 113.3(4) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 N2 113.7(4) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C40 C39 C38 119.7(5) . . ?
C52 C39 C38 120.1(5) . . ?
C52 C39 C40 120.2(4) . . ?
C32 C19 C18 119.3(5) . . ?
C32 C19 C20 120.6(5) . . ?
C20 C19 C18 120.1(5) . . ?
C39 C40 C41 122.4(5) . . ?
C39 C40 C45 119.2(4) . . ?
C41 C40 C45 118.4(6) . . ?
C39 C52 C51 123.9(5) . . ?
C39 C52 C47 119.3(5) . . ?
C47 C52 C51 116.8(5) . . ?
C21 C20 C19 121.8(6) . . ?
C25 C20 C19 118.9(5) . . ?
C25 C20 C21 119.3(6) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.2(7) . . ?
C42 C41 H41 118.9 . . ?
C44 C45 C40 118.3(5) . . ?
C46 C45 C40 118.5(5) . . ?
C46 C45 C44 123.1(5) . . ?
C50 C51 C52 121.6(5) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C52 C47 C48 118.8(5) . . ?
C46 C47 C52 119.8(4) . . ?
C46 C47 C48 121.3(5) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.2(7) . . ?
C22 C21 H21 118.9 . . ?
C32 C31 H31 119.3 . . ?
C30 C31 C32 121.3(7) . . ?
C30 C31 H31 119.3 . . ?
C32 C27 C28 117.8(6) . . ?
C26 C27 C32 119.7(5) . . ?
C26 C27 C28 122.5(6) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.4(6) . . ?
C43 C42 H42 120.3 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.6(7) . . ?
C43 C44 H44 120.2 . . ?
C45 C46 H46 118.6 . . ?
C47 C46 C45 122.8(5) . . ?
C47 C46 H46 118.6 . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.8(6) . . ?
C49 C48 H48 119.1 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(7) . . ?
C23 C22 H22 119.7 . . ?
C31 C30 H30 119.6 . . ?
C31 C30 C29 120.7(7) . . ?
C29 C30 H30 119.6 . . ?
C27 C26 H26 118.7 . . ?
C27 C26 C25 122.5(5) . . ?
C25 C26 H26 118.7 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.1(7) . . ?
C29 C28 H28 119.5 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.9(6) . . ?
C44 C43 H43 119.1 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.8(6) . . ?
C48 C49 H49 120.1 . . ?
C24 C23 C22 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.6(7) . . ?
C28 C29 H29 119.2 . . ?
C20 C25 C24 117.8(6) . . ?
C26 C25 C24 122.8(6) . . ?
C26 C25 C20 119.4(5) . . ?
H2A O2 H2B 109.2 . . ?
C53 O1 H1A 103.2 . . ?
H4A O4 H4B 104.5 . . ?
H3A O3 H3B 109.6 . . ?
C53A O1A H1AA 98.1 . . ?
O1 C53 H53A 109.5 . . ?
O1 C53 H53B 109.5 . . ?
O1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O1A C53A H53D 109.5 . . ?
O1A C53A H53E 109.5 . . ?
O1A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.88 2.00 2.841(7) 158.4 5_566 yes
O2 H2A Br8 0.87 2.25 3.113(10) 171.3 . yes
O2 H2B O1 0.87 1.99 2.843(10) 165.7 1_545 yes
O4 H4A O1A 0.87 2.35 3.201(17) 165.3 . yes
O4 H4B O3 0.87 2.36 3.17(2) 155.9 7_456 yes
O3 H3A O2 0.87 2.11 2.848(13) 142.8 . yes
O3 H3B O4 0.87 1.94 2.77(2) 159.4 . yes
C53A H53E N1 0.98 2.13 2.78(4) 121.9 5_566 yes

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
N1 C12 C7 C8 -177.6(3) . . . . ?
N1 C12 C7 C6 1.4(4) . . . . ?
N1 C12 C11 C10 177.3(4) . . . . ?
N1 C1 C6 C7 0.9(4) . . . . ?
N1 C1 C6 C5 -178.7(4) . . . . ?
N1 C1 C2 C3 177.8(4) . . . . ?
N3 C38 C39 C40 -93.0(6) . . . . ?
N3 C38 C39 C52 87.8(6) . . . . ?
N2 C18 C19 C32 90.3(6) . . . . ?
N2 C18 C19 C20 -88.0(5) . . . . ?
C33 C37 C36 N3 0.9(7) . . . . ?
C33 C34 C35 N3 0.0(7) . . . . ?
C4 C3 C2 C1 1.2(6) . . . . ?
C4 C13 C14 C15 -175.4(4) . . . . ?
C32 C19 C20 C21 -174.8(4) . . . . ?
C32 C19 C20 C25 4.2(7) . . . . ?
C32 C31 C30 C29 -0.9(9) . . . . ?
C32 C27 C26 C25 1.7(8) . . . . ?
C32 C27 C28 C29 -2.8(9) . . . . ?
C8 C7 C6 C1 177.4(4) . . . . ?
C8 C7 C6 C5 -3.0(7) . . . . ?
C17 C13 C14 C15 2.3(6) . . . . ?
C3 C4 C5 C6 -2.4(5) . . . . ?
C3 C4 C13 C17 -177.0(4) . . . . ?
C3 C4 C13 C14 0.5(6) . . . . ?
C12 N1 C1 C6 -0.1(5) . . . . ?
C12 N1 C1 C2 179.4(4) . . . . ?
C12 C7 C6 C1 -1.4(4) . . . . ?
C12 C7 C6 C5 178.2(4) . . . . ?
C12 C11 C10 C9 0.8(6) . . . . ?
C1 N1 C12 C7 -0.8(5) . . . . ?
C1 N1 C12 C11 179.4(4) . . . . ?
C1 C6 C5 C4 0.9(6) . . . . ?
C7 C8 C9 C33 -179.7(3) . . . . ?
C7 C8 C9 C10 -1.5(5) . . . . ?
C7 C12 C11 C10 -2.5(6) . . . . ?
C7 C6 C5 C4 -178.7(4) . . . . ?
C11 C12 C7 C8 2.2(6) . . . . ?
C11 C12 C7 C6 -178.8(4) . . . . ?
C11 C10 C9 C33 179.4(4) . . . . ?
C11 C10 C9 C8 1.2(6) . . . . ?
C6 C1 C2 C3 -2.7(6) . . . . ?
C2 C1 C6 C7 -178.6(4) . . . . ?
C2 C1 C6 C5 1.7(6) . . . . ?
C5 C4 C3 C2 1.3(6) . . . . ?
C5 C4 C13 C17 0.8(6) . . . . ?
C5 C4 C13 C14 178.3(4) . . . . ?
C9 C33 C37 C36 175.0(4) . . . . ?
C9 C33 C34 C35 -175.4(4) . . . . ?
C9 C8 C7 C12 -0.1(5) . . . . ?
C9 C8 C7 C6 -178.8(4) . . . . ?
C13 C4 C3 C2 179.1(4) . . . . ?
C13 C4 C5 C6 179.8(3) . . . . ?
C13 C17 C16 N2 -0.2(8) . . . . ?
C13 C14 C15 N2 -0.4(7) . . . . ?
C37 C33 C9 C8 -1.9(6) . . . . ?
C37 C33 C9 C10 180.0(4) . . . . ?
C37 C33 C34 C35 3.4(6) . . . . ?
C34 C33 C9 C8 176.9(4) . . . . ?
C34 C33 C9 C10 -1.3(6) . . . . ?
C34 C33 C37 C36 -3.9(6) . . . . ?
C36 N3 C35 C34 -3.2(7) . . . . ?
C36 N3 C38 C39 2.9(8) . . . . ?
C35 N3 C36 C37 2.7(7) . . . . ?
C35 N3 C38 C39 -178.2(5) . . . . ?
C16 N2 C15 C14 -1.8(7) . . . . ?
C16 N2 C18 C19 -4.0(7) . . . . ?
C16 C17 C13 C4 175.8(4) . . . . ?
C16 C17 C13 C14 -2.0(7) . . . . ?
C15 N2 C16 C17 2.1(8) . . . . ?
C15 N2 C18 C19 177.4(5) . . . . ?
C38 N3 C36 C37 -178.4(5) . . . . ?
C38 N3 C35 C34 177.9(5) . . . . ?
C38 C39 C40 C41 6.8(7) . . . . ?
C38 C39 C40 C45 -174.8(4) . . . . ?
C38 C39 C52 C51 -5.5(7) . . . . ?
C38 C39 C52 C47 176.6(4) . . . . ?
C18 N2 C16 C17 -176.4(5) . . . . ?
C18 N2 C15 C14 176.7(5) . . . . ?
C18 C19 C20 C21 3.5(7) . . . . ?
C18 C19 C20 C25 -177.5(4) . . . . ?
C39 C40 C41 C42 -179.7(5) . . . . ?
C39 C40 C45 C44 178.3(4) . . . . ?
C39 C40 C45 C46 -3.2(7) . . . . ?
C39 C52 C51 C50 -175.5(5) . . . . ?
C39 C52 C47 C46 -0.4(7) . . . . ?
C39 C52 C47 C48 177.1(4) . . . . ?
C19 C32 C31 C30 -178.3(5) . . . . ?
C19 C32 C27 C26 0.0(7) . . . . ?
C19 C32 C27 C28 -179.8(5) . . . . ?
C19 C20 C21 C22 -178.9(5) . . . . ?
C19 C20 C25 C24 178.2(5) . . . . ?
C19 C20 C25 C26 -2.6(7) . . . . ?
C40 C39 C52 C51 175.4(4) . . . . ?
C40 C39 C52 C47 -2.6(6) . . . . ?
C40 C41 C42 C43 0.8(9) . . . . ?
C40 C45 C44 C43 1.9(8) . . . . ?
C40 C45 C46 C47 0.2(7) . . . . ?
C52 C39 C40 C41 -174.0(4) . . . . ?
C52 C39 C40 C45 4.4(6) . . . . ?
C52 C47 C46 C45 1.7(7) . . . . ?
C52 C47 C48 C49 -0.8(8) . . . . ?
C20 C21 C22 C23 0.7(9) . . . . ?
C41 C40 C45 C44 -3.2(7) . . . . ?
C41 C40 C45 C46 175.3(4) . . . . ?
C41 C42 C43 C44 -2.2(10) . . . . ?
C45 C40 C41 C42 1.9(7) . . . . ?
C45 C44 C43 C42 0.8(9) . . . . ?
C51 C50 C49 C48 0.3(9) . . . . ?
C51 C52 C47 C46 -178.6(4) . . . . ?
C51 C52 C47 C48 -1.0(7) . . . . ?
C47 C52 C51 C50 2.5(7) . . . . ?
C47 C48 C49 C50 1.2(9) . . . . ?
C21 C20 C25 C24 -2.7(7) . . . . ?
C21 C20 C25 C26 176.5(5) . . . . ?
C21 C22 C23 C24 -2.8(10) . . . . ?
C31 C32 C19 C18 -2.8(7) . . . . ?
C31 C32 C19 C20 175.5(5) . . . . ?
C31 C32 C27 C26 -178.6(5) . . . . ?
C31 C32 C27 C28 1.5(7) . . . . ?
C31 C30 C29 C28 -0.3(11) . . . . ?
C27 C32 C19 C18 178.7(4) . . . . ?
C27 C32 C19 C20 -3.0(7) . . . . ?
C27 C32 C31 C30 0.2(8) . . . . ?
C27 C26 C25 C24 178.8(5) . . . . ?
C27 C26 C25 C20 -0.4(8) . . . . ?
C27 C28 C29 C30 2.2(11) . . . . ?
C44 C45 C46 C47 178.6(5) . . . . ?
C46 C45 C44 C43 -176.5(5) . . . . ?
C46 C47 C48 C49 176.7(5) . . . . ?
C48 C47 C46 C45 -175.8(5) . . . . ?
C26 C27 C28 C29 177.4(6) . . . . ?
C28 C27 C26 C25 -178.4(5) . . . . ?
C49 C50 C51 C52 -2.2(9) . . . . ?
C23 C24 C25 C20 0.7(8) . . . . ?
C23 C24 C25 C26 -178.5(5) . . . . ?
C25 C24 C23 C22 2.0(9) . . . . ?
C25 C20 C21 C22 2.1(8) . . . . ?

_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 3.556
_oxdiff_exptl_absorpt_empirical_full_min 0.493
####################################################################### 
# 
# 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_0119_3-1_sq
_database_code_depnum_ccdc_archive 'CCDC 2419513'
loop_
_audit_author_name
_audit_author_address
'Zhou qian '
;Yunnan University
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_audit_creation_date             2024-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H37 N3, 2(Br)'
_chemical_formula_sum            'C52 H37 Br2 N3'
_chemical_formula_weight         863.66
_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 -0.9338 1.0006 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.4139(17)
_cell_length_b                   7.1583(3)
_cell_length_c                   33.7745(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.265(2)
_cell_angle_gamma                90
_cell_volume                     9190.8(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      48.22
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1810 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.7032.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            40481
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        51.485
_diffrn_reflns_theta_max         51.485
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4515
_reflns_number_total             7592
_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 1.5 (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         0.507
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.054
_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)+(0.0100P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1882
_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. Others
 Fixed Sof: Br2(0.5) Br3(0.5) Br1(0.66667) Br3A(0.16667) Br2A(0.16667)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), N1(H1), C29(H29), C9(H9), C8(H8), C5(H5), C31(H31), C11(H11),
 C36(H36), C6(H6), C34(H34), C37(H37), C32(H32), C20(H20), C25(H25), C10(H10),
 C35(H35), C15(H15), C46(H46), C41(H41), C16(H16), C23(H23), C24(H24), C22(H22),
  C18(H18), C42(H42), C51(H51), C48(H48), C17(H17), C43(H43), C50(H50),
 C49(H49), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.57964(12) 0.5764(8) 0.67529(14) 0.0802(14) Uani 1 1 d . . . . .
C3 C 0.50734(14) 0.3369(7) 0.54724(16) 0.0601(13) Uani 1 1 d . . . . .
H3 H 0.531328 0.321784 0.543942 0.072 Uiso 1 1 calc R U . . .
N1 N 0.42493(13) 0.2530(7) 0.48743(15) 0.0814(14) Uani 1 1 d . . . . .
H1 H 0.401786 0.253917 0.483432 0.098 Uiso 1 1 calc R U . . .
N3 N 0.58023(15) -0.0788(8) 0.35173(16) 0.0894(16) Uani 1 1 d . . . . .
C28 C 0.48109(15) 0.2117(7) 0.47720(16) 0.0635(14) Uani 1 1 d . . . . .
C2 C 0.48099(15) 0.2894(7) 0.51648(17) 0.0639(14) Uani 1 1 d . . . . .
C29 C 0.50782(15) 0.1641(7) 0.45581(16) 0.0641(14) Uani 1 1 d . . . . .
H29 H 0.531711 0.178812 0.467345 0.077 Uiso 1 1 calc R U . . .
C4 C 0.49863(14) 0.4069(7) 0.58297(16) 0.0597(13) Uani 1 1 d . . . . .
C7 C 0.52633(14) 0.4578(7) 0.61552(16) 0.0620(14) Uani 1 1 d . . . . .
C30 C 0.49924(15) 0.0932(7) 0.41653(16) 0.0651(14) Uani 1 1 d . . . . .
C9 C 0.54538(15) 0.5970(10) 0.67976(18) 0.0812(18) Uani 1 1 d . . . . .
H9 H 0.539661 0.652981 0.703502 0.097 Uiso 1 1 calc R U . . .
C33 C 0.52728(16) 0.0414(7) 0.39386(17) 0.0678(15) Uani 1 1 d . . . . .
C8 C 0.51903(15) 0.5400(9) 0.65127(17) 0.0734(16) Uani 1 1 d . . . . .
H8 H 0.495288 0.555770 0.655501 0.088 Uiso 1 1 calc R U . . .
C1 C 0.44532(15) 0.3153(8) 0.52159(18) 0.0692(15) Uani 1 1 d . . . . .
C27 C 0.44531(16) 0.1900(8) 0.46069(18) 0.0714(15) Uani 1 1 d . . . . .
C5 C 0.46257(14) 0.4344(8) 0.58650(17) 0.0677(15) Uani 1 1 d . . . . .
H5 H 0.456550 0.485459 0.610583 0.081 Uiso 1 1 calc R U . . .
C14 C 0.65904(17) 0.7615(10) 0.67678(18) 0.0812(17) Uani 1 1 d . . . . .
C31 C 0.46349(16) 0.0681(8) 0.40102(17) 0.0735(16) Uani 1 1 d . . . . .
H31 H 0.457599 0.017329 0.374923 0.088 Uiso 1 1 calc R U . . .
C11 C 0.56212(15) 0.4323(8) 0.61280(17) 0.0733(16) Uani 1 1 d . . . . .
H11 H 0.568616 0.372098 0.589887 0.088 Uiso 1 1 calc R U . . .
C36 C 0.52020(17) -0.0349(9) 0.35541(18) 0.0791(17) Uani 1 1 d . . . . .
H36 H 0.496493 -0.046233 0.342963 0.095 Uiso 1 1 calc R U . . .
C6 C 0.43643(15) 0.3899(9) 0.55641(19) 0.0768(17) Uani 1 1 d . . . . .
H6 H 0.412481 0.409824 0.559330 0.092 Uiso 1 1 calc R U . . .
C13 C 0.64375(16) 0.6283(12) 0.69909(19) 0.0859(19) Uani 1 1 d . . . . .
C34 C 0.56243(16) 0.0601(9) 0.40884(18) 0.0778(17) Uani 1 1 d . . . . .
H34 H 0.568662 0.116141 0.434371 0.093 Uiso 1 1 calc R U . . .
C37 C 0.54613(19) -0.0920(10) 0.3359(2) 0.091(2) Uani 1 1 d . . . . .
H37 H 0.540286 -0.143812 0.309878 0.109 Uiso 1 1 calc R U . . .
C32 C 0.43685(16) 0.1145(9) 0.42239(19) 0.0807(17) Uani 1 1 d . . . . .
H32 H 0.412976 0.095408 0.411234 0.097 Uiso 1 1 calc R U . . .
C20 C 0.71337(18) 0.5871(12) 0.6853(2) 0.097(2) Uani 1 1 d . . . . .
H20 H 0.737282 0.576733 0.681319 0.117 Uiso 1 1 calc R U . . .
C25 C 0.6478(3) 0.3179(14) 0.7328(2) 0.121(3) Uani 1 1 d . . . . .
H25 H 0.623804 0.326024 0.736706 0.145 Uiso 1 1 calc R U . . .
C19 C 0.69470(18) 0.7366(11) 0.6694(2) 0.092(2) Uani 1 1 d . . . . .
C10 C 0.58792(16) 0.4920(10) 0.64231(18) 0.0844(19) Uani 1 1 d . . . . .
H10 H 0.611925 0.473607 0.639465 0.101 Uiso 1 1 calc R U . . .
C39 C 0.64445(19) -0.1283(12) 0.3496(2) 0.095(2) Uani 1 1 d . . . . .
C21 C 0.69958(18) 0.4501(11) 0.7068(2) 0.0905(19) Uani 1 1 d . . . . .
C40 C 0.6632(2) 0.0357(12) 0.3426(2) 0.096(2) Uani 1 1 d . . . . .
C35 C 0.58869(18) 0.0010(10) 0.3884(2) 0.092(2) Uani 1 1 d . . . . .
H35 H 0.612634 0.015632 0.399773 0.110 Uiso 1 1 calc R U . . .
C15 C 0.6403(2) 0.9231(12) 0.6591(2) 0.102(2) Uani 1 1 d . . . . .
H15 H 0.616883 0.944827 0.663765 0.122 Uiso 1 1 calc R U . . .
C47 C 0.6943(3) -0.2378(14) 0.3955(2) 0.113(3) Uani 1 1 d . . . . .
C52 C 0.6595(2) -0.2648(13) 0.3766(2) 0.104(2) Uani 1 1 d . . . . .
C12 C 0.60709(16) 0.6541(13) 0.70768(19) 0.108(3) Uani 1 1 d . . . . .
H12A H 0.602647 0.789152 0.710855 0.130 Uiso 1 1 calc R U . . .
H12B H 0.604683 0.591957 0.733331 0.130 Uiso 1 1 calc R U . . .
C46 C 0.7135(2) -0.0861(16) 0.3876(3) 0.120(3) Uani 1 1 d . . . . .
H46 H 0.737197 -0.075546 0.400029 0.143 Uiso 1 1 calc R U . . .
C45 C 0.6989(2) 0.0556(14) 0.3615(3) 0.115(3) Uani 1 1 d . . . . .
C26 C 0.66271(19) 0.4656(11) 0.71350(18) 0.089(2) Uani 1 1 d . . . . .
C38 C 0.60777(19) -0.1543(14) 0.3286(2) 0.122(3) Uani 1 1 d . . . . .
H38A H 0.603454 -0.289254 0.323701 0.147 Uiso 1 1 calc R U . . .
H38B H 0.605505 -0.091077 0.302295 0.147 Uiso 1 1 calc R U . . .
C41 C 0.6484(3) 0.1840(14) 0.3173(2) 0.121(3) Uani 1 1 d . . . . .
H41 H 0.624634 0.174809 0.304861 0.145 Uiso 1 1 calc R U . . .
C16 C 0.6556(2) 1.0453(12) 0.6357(2) 0.114(3) Uani 1 1 d . . . . .
H16 H 0.642741 1.150381 0.624391 0.137 Uiso 1 1 calc R U . . .
C23 C 0.7025(4) 0.1495(15) 0.7411(3) 0.142(4) Uani 1 1 d . . . . .
H23 H 0.715329 0.042332 0.751417 0.171 Uiso 1 1 calc R U . . .
C24 C 0.6661(4) 0.1679(17) 0.7456(3) 0.147(4) Uani 1 1 d . . . . .
H24 H 0.654960 0.070191 0.758037 0.176 Uiso 1 1 calc R U . . .
C22 C 0.7189(2) 0.2861(15) 0.7221(3) 0.126(3) Uani 1 1 d . . . . .
H22 H 0.743012 0.272834 0.718977 0.152 Uiso 1 1 calc R U . . .
C18 C 0.7091(2) 0.8718(13) 0.6447(3) 0.117(3) Uani 1 1 d . . . . .
H18 H 0.732753 0.857361 0.639905 0.141 Uiso 1 1 calc R U . . .
C42 C 0.6669(4) 0.3338(17) 0.3109(3) 0.152(4) Uani 1 1 d . . . . .
H42 H 0.655966 0.430340 0.294272 0.183 Uiso 1 1 calc R U . . .
C51 C 0.6406(3) -0.4297(14) 0.3870(3) 0.130(3) Uani 1 1 d . . . . .
H51 H 0.617200 -0.450919 0.374479 0.156 Uiso 1 1 calc R U . . .
C48 C 0.7105(3) -0.3734(18) 0.4237(3) 0.156(4) Uani 1 1 d . . . . .
H48 H 0.734321 -0.360627 0.435696 0.187 Uiso 1 1 calc R U . . .
C17 C 0.6905(3) 1.0166(14) 0.6282(3) 0.127(3) Uani 1 1 d . . . . .
H17 H 0.700691 1.100695 0.611451 0.153 Uiso 1 1 calc R U . . .
C43 C 0.7025(4) 0.3552(19) 0.3280(4) 0.174(6) Uani 1 1 d . . . . .
H43 H 0.715672 0.461606 0.322211 0.208 Uiso 1 1 calc R U . . .
C50 C 0.6562(4) -0.5540(17) 0.4146(3) 0.155(4) Uani 1 1 d . . . . .
H50 H 0.643845 -0.661487 0.421372 0.185 Uiso 1 1 calc R U . . .
C49 C 0.6907(4) -0.521(2) 0.4327(3) 0.173(5) Uani 1 1 d . . . . .
H49 H 0.700874 -0.606355 0.452532 0.208 Uiso 1 1 calc R U . . .
C44 C 0.7176(3) 0.2181(18) 0.3533(4) 0.148(4) Uani 1 1 d . . . . .
H44 H 0.741292 0.232586 0.365551 0.178 Uiso 1 1 calc R U . . .
Br2 Br 0.55900(9) 1.1074(4) 0.71838(9) 0.0866(7) Uani 0.5 1 d . . P A 1
Br3 Br 0.56016(8) 0.6023(4) 0.80181(9) 0.0987(7) Uani 0.5 1 d . . P B 1
Br1 Br 0.61014(4) 0.24579(18) 0.52099(4) 0.1175(5) Uani 0.6667 1 d . . P C 1
Br3A Br 0.5588(3) 0.5165(13) 0.7895(3) 0.122(3) Uani 0.1667 1 d . . P D 2
Br2A Br 0.5595(2) 1.0255(10) 0.7289(2) 0.089(2) Uani 0.1667 1 d . . P E 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
N2 C9 1.354(7) . ?
N2 C10 1.345(7) . ?
N2 C12 1.512(7) . ?
C3 H3 0.9500 . ?
C3 C2 1.385(7) . ?
C3 C4 1.391(7) . ?
N1 H1 0.8800 . ?
N1 C1 1.372(7) . ?
N1 C27 1.354(7) . ?
N3 C37 1.345(8) . ?
N3 C35 1.361(8) . ?
N3 C38 1.503(8) . ?
C28 C2 1.439(7) . ?
C28 C29 1.380(7) . ?
C28 C27 1.416(7) . ?
C2 C1 1.418(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.414(7) . ?
C4 C7 1.462(7) . ?
C4 C5 1.421(7) . ?
C7 C8 1.407(7) . ?
C7 C11 1.403(7) . ?
C30 C33 1.457(7) . ?
C30 C31 1.409(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.355(8) . ?
C33 C36 1.399(8) . ?
C33 C34 1.378(8) . ?
C8 H8 0.9500 . ?
C1 C6 1.378(8) . ?
C27 C32 1.396(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.360(7) . ?
C14 C13 1.396(9) . ?
C14 C19 1.438(9) . ?
C14 C15 1.445(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.369(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.336(8) . ?
C6 H6 0.9500 . ?
C13 C12 1.490(8) . ?
C13 C26 1.422(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(8) . ?
C37 H37 0.9500 . ?
C32 H32 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.355(9) . ?
C20 C21 1.371(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.407(10) . ?
C25 C24 1.323(13) . ?
C19 C18 1.441(10) . ?
C10 H10 0.9500 . ?
C39 C40 1.415(10) . ?
C39 C52 1.402(10) . ?
C39 C38 1.496(9) . ?
C21 C26 1.470(9) . ?
C21 C22 1.445(11) . ?
C40 C45 1.433(11) . ?
C40 C41 1.428(10) . ?
C35 H35 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.366(10) . ?
C47 C52 1.411(11) . ?
C47 C46 1.358(11) . ?
C47 C48 1.438(12) . ?
C52 C51 1.455(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C46 H46 0.9500 . ?
C46 C45 1.407(11) . ?
C45 C44 1.417(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C41 H41 0.9500 . ?
C41 C42 1.323(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.412(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.433(13) . ?
C23 C22 1.373(13) . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.335(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.415(15) . ?
C51 H51 0.9500 . ?
C51 C50 1.363(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.361(15) . ?
C17 H17 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.372(15) . ?
C50 H50 0.9500 . ?
C50 C49 1.396(14) . ?
C49 H49 0.9500 . ?
C44 H44 0.9500 . ?

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
C9 N2 C12 117.8(5) . . ?
C10 N2 C9 119.4(5) . . ?
C10 N2 C12 122.8(5) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C1 N1 H1 124.6 . . ?
C27 N1 H1 124.6 . . ?
C27 N1 C1 110.7(5) . . ?
C37 N3 C35 118.9(6) . . ?
C37 N3 C38 119.1(6) . . ?
C35 N3 C38 122.0(6) . . ?
C29 C28 C2 132.7(5) . . ?
C29 C28 C27 121.3(5) . . ?
C27 C28 C2 105.9(5) . . ?
C3 C2 C28 133.5(5) . . ?
C3 C2 C1 119.5(5) . . ?
C1 C2 C28 107.1(5) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C3 C4 C7 120.2(5) . . ?
C3 C4 C5 118.8(5) . . ?
C5 C4 C7 121.0(5) . . ?
C8 C7 C4 122.4(5) . . ?
C11 C7 C4 122.2(5) . . ?
C11 C7 C8 115.4(5) . . ?
C29 C30 C33 119.6(5) . . ?
C31 C30 C29 118.6(5) . . ?
C31 C30 C33 121.8(5) . . ?
N2 C9 H9 119.1 . . ?
N2 C9 C8 121.8(6) . . ?
C8 C9 H9 119.1 . . ?
C36 C33 C30 121.8(6) . . ?
C34 C33 C30 122.8(5) . . ?
C34 C33 C36 115.4(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
N1 C1 C2 107.5(5) . . ?
N1 C1 C6 131.4(5) . . ?
C6 C1 C2 121.1(6) . . ?
N1 C27 C28 108.8(5) . . ?
N1 C27 C32 131.8(6) . . ?
C32 C27 C28 119.4(6) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(5) . . ?
C6 C5 H5 119.0 . . ?
C13 C14 C19 119.6(7) . . ?
C13 C14 C15 123.2(7) . . ?
C19 C14 C15 117.2(7) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(6) . . ?
C32 C31 H31 118.9 . . ?
C7 C11 H11 119.1 . . ?
C10 C11 C7 121.7(6) . . ?
C10 C11 H11 119.1 . . ?
C33 C36 H36 119.4 . . ?
C37 C36 C33 121.2(6) . . ?
C37 C36 H36 119.4 . . ?
C1 C6 H6 120.6 . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 H6 120.6 . . ?
C14 C13 C12 120.2(7) . . ?
C14 C13 C26 120.6(6) . . ?
C26 C13 C12 119.1(7) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.6(6) . . ?
C35 C34 H34 118.7 . . ?
N3 C37 H37 118.8 . . ?
C36 C37 N3 122.3(6) . . ?
C36 C37 H37 118.8 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.2(6) . . ?
C31 C32 H32 120.4 . . ?
C19 C20 H20 118.3 . . ?
C19 C20 C21 123.4(7) . . ?
C21 C20 H20 118.3 . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(10) . . ?
C14 C19 C18 118.2(7) . . ?
C20 C19 C14 119.5(7) . . ?
C20 C19 C18 122.3(7) . . ?
N2 C10 C11 120.7(6) . . ?
N2 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C40 C39 C38 119.4(8) . . ?
C52 C39 C40 121.0(7) . . ?
C52 C39 C38 119.6(8) . . ?
C20 C21 C26 118.8(7) . . ?
C20 C21 C22 123.5(8) . . ?
C22 C21 C26 117.6(8) . . ?
C39 C40 C45 119.0(8) . . ?
C39 C40 C41 123.3(8) . . ?
C41 C40 C45 117.8(9) . . ?
N3 C35 C34 119.5(6) . . ?
N3 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(8) . . ?
C16 C15 H15 119.3 . . ?
C52 C47 C48 119.9(10) . . ?
C46 C47 C52 121.7(9) . . ?
C46 C47 C48 118.3(11) . . ?
C39 C52 C47 118.3(8) . . ?
C39 C52 C51 123.3(9) . . ?
C47 C52 C51 118.3(9) . . ?
N2 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C13 C12 N2 113.2(5) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C47 C46 H46 119.3 . . ?
C47 C46 C45 121.4(9) . . ?
C45 C46 H46 119.3 . . ?
C46 C45 C40 118.5(9) . . ?
C46 C45 C44 123.2(10) . . ?
C44 C45 C40 118.3(10) . . ?
C13 C26 C21 117.8(7) . . ?
C25 C26 C13 123.4(8) . . ?
C25 C26 C21 118.8(8) . . ?
N3 C38 H38A 108.9 . . ?
N3 C38 H38B 108.9 . . ?
C39 C38 N3 113.2(6) . . ?
C39 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.5(10) . . ?
C42 C41 H41 119.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(9) . . ?
C17 C16 H16 119.8 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(10) . . ?
C25 C24 C23 121.5(11) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(9) . . ?
C23 C22 H22 120.0 . . ?
C19 C18 H18 118.8 . . ?
C17 C18 C19 122.3(8) . . ?
C17 C18 H18 118.8 . . ?
C41 C42 H42 118.9 . . ?
C41 C42 C43 122.2(13) . . ?
C43 C42 H42 118.9 . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.6(10) . . ?
C50 C51 H51 119.7 . . ?
C47 C48 H48 121.0 . . ?
C49 C48 C47 117.9(12) . . ?
C49 C48 H48 121.0 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(9) . . ?
C18 C17 H17 119.8 . . ?
C42 C43 H43 120.9 . . ?
C44 C43 C42 118.3(13) . . ?
C44 C43 H43 120.9 . . ?
C51 C50 H50 120.5 . . ?
C51 C50 C49 119.0(13) . . ?
C49 C50 H50 120.5 . . ?
C48 C49 C50 124.1(13) . . ?
C48 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
C45 C44 H44 119.0 . . ?
C43 C44 C45 121.9(12) . . ?
C43 C44 H44 119.0 . . ?

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
N2 C9 C8 C7 -0.5(10) . . . . ?
C3 C2 C1 N1 -178.4(5) . . . . ?
C3 C2 C1 C6 1.1(8) . . . . ?
C3 C4 C7 C8 175.9(5) . . . . ?
C3 C4 C7 C11 -2.4(8) . . . . ?
C3 C4 C5 C6 1.7(8) . . . . ?
N1 C1 C6 C5 177.7(6) . . . . ?
N1 C27 C32 C31 177.5(6) . . . . ?
C28 C2 C1 N1 1.1(6) . . . . ?
C28 C2 C1 C6 -179.4(5) . . . . ?
C28 C29 C30 C33 -179.6(5) . . . . ?
C28 C29 C30 C31 -2.0(7) . . . . ?
C28 C27 C32 C31 -2.0(9) . . . . ?
C2 C3 C4 C7 -179.9(5) . . . . ?
C2 C3 C4 C5 -2.3(7) . . . . ?
C2 C28 C29 C30 -178.4(5) . . . . ?
C2 C28 C27 N1 1.2(6) . . . . ?
C2 C28 C27 C32 -179.3(5) . . . . ?
C2 C1 C6 C5 -1.7(9) . . . . ?
C29 C28 C2 C3 -3.1(10) . . . . ?
C29 C28 C2 C1 177.6(6) . . . . ?
C29 C28 C27 N1 -177.9(5) . . . . ?
C29 C28 C27 C32 1.6(8) . . . . ?
C29 C30 C33 C36 177.9(5) . . . . ?
C29 C30 C33 C34 -0.7(8) . . . . ?
C29 C30 C31 C32 1.7(8) . . . . ?
C4 C3 C2 C28 -178.4(5) . . . . ?
C4 C3 C2 C1 0.9(7) . . . . ?
C4 C7 C8 C9 -175.5(5) . . . . ?
C4 C7 C11 C10 175.5(6) . . . . ?
C4 C5 C6 C1 0.2(9) . . . . ?
C7 C4 C5 C6 179.3(5) . . . . ?
C7 C11 C10 N2 0.5(10) . . . . ?
C30 C33 C36 C37 -176.0(6) . . . . ?
C30 C33 C34 C35 176.0(6) . . . . ?
C30 C31 C32 C27 0.3(9) . . . . ?
C9 N2 C10 C11 2.0(10) . . . . ?
C9 N2 C12 C13 -178.4(6) . . . . ?
C33 C30 C31 C32 179.2(5) . . . . ?
C33 C36 C37 N3 -0.4(11) . . . . ?
C33 C34 C35 N3 0.3(10) . . . . ?
C8 C7 C11 C10 -2.9(9) . . . . ?
C1 N1 C27 C28 -0.5(7) . . . . ?
C1 N1 C27 C32 180.0(6) . . . . ?
C27 N1 C1 C2 -0.3(7) . . . . ?
C27 N1 C1 C6 -179.8(6) . . . . ?
C27 C28 C2 C3 178.0(5) . . . . ?
C27 C28 C2 C1 -1.4(6) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C5 C4 C7 C8 -1.6(8) . . . . ?
C5 C4 C7 C11 -179.9(5) . . . . ?
C14 C13 C12 N2 87.6(8) . . . . ?
C14 C13 C26 C25 -173.7(6) . . . . ?
C14 C13 C26 C21 4.6(9) . . . . ?
C14 C19 C18 C17 -0.7(12) . . . . ?
C14 C15 C16 C17 -0.1(12) . . . . ?
C31 C30 C33 C36 0.4(8) . . . . ?
C31 C30 C33 C34 -178.2(5) . . . . ?
C11 C7 C8 C9 2.9(8) . . . . ?
C36 C33 C34 C35 -2.7(9) . . . . ?
C13 C14 C19 C20 -2.0(10) . . . . ?
C13 C14 C19 C18 177.0(6) . . . . ?
C13 C14 C15 C16 -176.6(7) . . . . ?
C34 C33 C36 C37 2.7(9) . . . . ?
C37 N3 C35 C34 2.2(10) . . . . ?
C37 N3 C38 C39 179.4(7) . . . . ?
C20 C19 C18 C17 178.3(8) . . . . ?
C20 C21 C26 C13 -3.3(9) . . . . ?
C20 C21 C26 C25 175.0(6) . . . . ?
C20 C21 C22 C23 -175.9(8) . . . . ?
C19 C14 C13 C12 178.7(6) . . . . ?
C19 C14 C13 C26 -2.0(9) . . . . ?
C19 C14 C15 C16 1.2(10) . . . . ?
C19 C20 C21 C26 -0.6(11) . . . . ?
C19 C20 C21 C22 177.0(7) . . . . ?
C19 C18 C17 C16 1.9(14) . . . . ?
C10 N2 C9 C8 -2.1(10) . . . . ?
C10 N2 C12 C13 0.3(10) . . . . ?
C39 C40 C45 C46 -2.4(11) . . . . ?
C39 C40 C45 C44 178.2(7) . . . . ?
C39 C40 C41 C42 -178.8(8) . . . . ?
C39 C52 C51 C50 -177.4(8) . . . . ?
C21 C20 C19 C14 3.4(11) . . . . ?
C21 C20 C19 C18 -175.6(7) . . . . ?
C40 C39 C52 C47 -2.1(11) . . . . ?
C40 C39 C52 C51 175.7(7) . . . . ?
C40 C39 C38 N3 -90.6(8) . . . . ?
C40 C45 C44 C43 0.2(15) . . . . ?
C40 C41 C42 C43 1.0(15) . . . . ?
C35 N3 C37 C36 -2.1(11) . . . . ?
C35 N3 C38 C39 -1.2(11) . . . . ?
C15 C14 C13 C12 -3.6(9) . . . . ?
C15 C14 C13 C26 175.7(6) . . . . ?
C15 C14 C19 C20 -179.9(6) . . . . ?
C15 C14 C19 C18 -0.8(9) . . . . ?
C15 C16 C17 C18 -1.5(13) . . . . ?
C47 C52 C51 C50 0.4(12) . . . . ?
C47 C46 C45 C40 -1.0(12) . . . . ?
C47 C46 C45 C44 178.4(8) . . . . ?
C47 C48 C49 C50 3.8(19) . . . . ?
C52 C39 C40 C45 3.9(10) . . . . ?
C52 C39 C40 C41 -176.1(7) . . . . ?
C52 C39 C38 N3 88.2(9) . . . . ?
C52 C47 C46 C45 2.9(13) . . . . ?
C52 C47 C48 C49 -3.2(15) . . . . ?
C52 C51 C50 C49 0.0(15) . . . . ?
C12 N2 C9 C8 176.6(6) . . . . ?
C12 N2 C10 C11 -176.6(7) . . . . ?
C12 C13 C26 C25 5.6(10) . . . . ?
C12 C13 C26 C21 -176.1(6) . . . . ?
C46 C47 C52 C39 -1.3(12) . . . . ?
C46 C47 C52 C51 -179.2(8) . . . . ?
C46 C47 C48 C49 177.2(10) . . . . ?
C46 C45 C44 C43 -179.1(10) . . . . ?
C45 C40 C41 C42 1.1(12) . . . . ?
C26 C13 C12 N2 -91.7(8) . . . . ?
C26 C25 C24 C23 1.1(14) . . . . ?
C26 C21 C22 C23 1.8(11) . . . . ?
C38 N3 C37 C36 177.2(7) . . . . ?
C38 N3 C35 C34 -177.2(7) . . . . ?
C38 C39 C40 C45 -177.3(6) . . . . ?
C38 C39 C40 C41 2.6(10) . . . . ?
C38 C39 C52 C47 179.1(7) . . . . ?
C38 C39 C52 C51 -3.1(11) . . . . ?
C41 C40 C45 C46 177.7(7) . . . . ?
C41 C40 C45 C44 -1.7(11) . . . . ?
C41 C42 C43 C44 -2.5(18) . . . . ?
C24 C25 C26 C13 179.6(7) . . . . ?
C24 C25 C26 C21 1.3(11) . . . . ?
C24 C23 C22 C21 0.6(14) . . . . ?
C22 C21 C26 C13 178.9(6) . . . . ?
C22 C21 C26 C25 -2.7(9) . . . . ?
C22 C23 C24 C25 -2.1(15) . . . . ?
C42 C43 C44 C45 1.8(17) . . . . ?
C51 C50 C49 C48 -2.2(19) . . . . ?
C48 C47 C52 C39 179.2(8) . . . . ?
C48 C47 C52 C51 1.3(12) . . . . ?
C48 C47 C46 C45 -177.6(8) . . . . ?

_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_20231029_7_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2419515'
loop_
_audit_author_name
_audit_author_address
'Zhou qian '
;Yunnan University
China
;
_audit_update_record             
;
2025-01-24 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_audit_creation_date             2023-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br1), C52 H37 N3'
_chemical_formula_sum            'C52 H37 Br2 N3'
_chemical_formula_weight         863.66
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.581(8)
_cell_length_b                   7.1035(15)
_cell_length_c                   33.750(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.022(7)
_cell_angle_gamma                90
_cell_volume                     9159(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      48.027
_cell_measurement_theta_min      2.837
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1576 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8199.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            48314
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        51.480
_diffrn_reflns_theta_max         51.480
_diffrn_reflns_theta_min         2.837
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3999
_reflns_number_total             7590
_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 1.5 (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7590
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.135
_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)+(0.1000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2710
_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. Uiso/Uaniso restraints and constraints
C52 \\sim C51 \\sim C50 \\sim C49 \\sim C48 \\sim C47 \\sim C39 \\sim C40 \\sim
C44 \\sim C46 \\sim C45 \\sim C43 \\sim C42 \\sim C41: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2A
C12 \\sim C13 \\sim C14 \\sim C8 \\sim C9 \\sim C11 \\sim C7 \\sim C6 \\sim C5
\\sim C10 \\sim C4 \\sim C3 \\sim C2 \\sim C1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01 within 2A
3. Others
 Sof(Br4)=Sof(Br5)=0.66667*(1-FVAR(2))
 Sof(Br1)=Sof(Br2)=0.66667*FVAR(2)
 Fixed Sof: Br3(0.66667)
4.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C32(H32), C26(H26), C22(H22), C36(H36), C23(H23), C30(H30), C19(H19),
 C17(H17), C29(H29), C16(H16), C20(H20), C34(H34), C35(H35), C37(H37), C10(H10),
  C2(H2A), C41(H41), C3(H3), C11(H11), C13(H13), C49(H49), C12(H12), C42(H42),
 C43(H43), C45(H45), C52(H52), C50(H50), C51(H51), C1(H1), C14(H14), C4(H4),
 C46(H46)
;
_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 0.4408(2) 0.3944(10) 0.28199(19) 0.0636(11) Uani 0.46(3) 1 d . . P A 1
Br2 Br 0.43942(18) 0.1031(10) 0.69862(18) 0.0707(13) Uani 0.46(3) 1 d . . P A 1
Br3 Br 0.60872(4) 0.74558(19) 0.52084(4) 0.0877(5) Uani 0.6667 1 d . . P . .
N3 N 0.41991(14) -0.0738(9) 0.32481(16) 0.0605(15) Uani 1 1 d . . . . .
N2 N 0.57481(15) 0.2495(8) 0.51215(17) 0.0637(16) Uani 1 1 d . . . . .
H2 H 0.597844 0.248626 0.515837 0.076 Uiso 1 1 calc R . . . .
N1 N 0.41988(17) 0.5743(9) 0.64902(17) 0.0650(16) Uani 1 1 d . . . . .
C32 C 0.49221(19) 0.3347(9) 0.54465(19) 0.0528(17) Uani 1 1 d . . . . .
H32 H 0.468432 0.319401 0.533279 0.063 Uiso 1 1 calc R . . . .
C26 C 0.49216(18) 0.1647(9) 0.45258(18) 0.0484(16) Uani 1 1 d . . . . .
H26 H 0.468336 0.180240 0.456175 0.058 Uiso 1 1 calc R . . . .
C31 C 0.50073(18) 0.4047(9) 0.58382(19) 0.0513(17) Uani 1 1 d . . . . .
C27 C 0.51877(18) 0.2886(9) 0.52295(19) 0.0503(16) Uani 1 1 d . . . . .
C33 C 0.47300(19) 0.4560(9) 0.6071(2) 0.0546(17) Uani 1 1 d . . . . .
C22 C 0.53681(18) 0.0705(9) 0.4130(2) 0.0539(17) Uani 1 1 d . . . . .
H22 H 0.542746 0.021871 0.388578 0.065 Uiso 1 1 calc R . . . .
C36 C 0.43756(19) 0.4343(10) 0.5919(2) 0.0613(19) Uani 1 1 d . . . . .
H36 H 0.431459 0.376989 0.566435 0.074 Uiso 1 1 calc R . . . .
C23 C 0.56293(18) 0.1129(10) 0.4428(2) 0.0582(18) Uani 1 1 d . . . . .
H23 H 0.586716 0.091788 0.439698 0.070 Uiso 1 1 calc R . . . .
C24 C 0.55405(18) 0.1882(10) 0.4782(2) 0.0556(17) Uani 1 1 d . . . . .
C30 C 0.53636(19) 0.4281(9) 0.5990(2) 0.0565(18) Uani 1 1 d . . . . .
H30 H 0.542259 0.475463 0.625432 0.068 Uiso 1 1 calc R . . . .
C6 C 0.3400(2) -0.2534(11) 0.3240(2) 0.0673(18) Uani 1 1 d . U . . .
C28 C 0.55428(18) 0.3121(10) 0.5394(2) 0.0569(18) Uani 1 1 d . . . . .
C19 C 0.43751(18) 0.0727(10) 0.3873(2) 0.0589(18) Uani 1 1 d . . . . .
H19 H 0.431055 0.134015 0.410229 0.071 Uiso 1 1 calc R . . . .
C17 C 0.48016(18) -0.0375(10) 0.3482(2) 0.0569(18) Uani 1 1 d . . . . .
H17 H 0.503679 -0.054573 0.343534 0.068 Uiso 1 1 calc R . . . .
C7 C 0.35566(19) -0.1187(12) 0.3013(2) 0.0664(18) Uani 1 1 d . U . . .
C29 C 0.56265(19) 0.3859(10) 0.5777(2) 0.0622(19) Uani 1 1 d . . . . .
H29 H 0.586377 0.406472 0.588695 0.075 Uiso 1 1 calc R . . . .
C16 C 0.45346(18) -0.0941(10) 0.3197(2) 0.0595(18) Uani 1 1 d . . . . .
H16 H 0.458890 -0.149261 0.295691 0.071 Uiso 1 1 calc R . . . .
C20 C 0.41162(19) 0.0127(11) 0.3580(2) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.387754 0.031948 0.360967 0.080 Uiso 1 1 calc R . . . .
C34 C 0.4795(2) 0.5337(10) 0.6455(2) 0.0609(18) Uani 1 1 d . . . . .
H34 H 0.503040 0.547964 0.657927 0.073 Uiso 1 1 calc R . . . .
C8 C 0.3369(2) 0.0462(12) 0.2874(2) 0.0702(18) Uani 1 1 d . U . . .
C5 C 0.30456(19) -0.2305(12) 0.3308(2) 0.0701(18) Uani 1 1 d . U . . .
C35 C 0.4533(2) 0.5885(11) 0.6651(2) 0.069(2) Uani 1 1 d . . . . .
H35 H 0.458735 0.639097 0.691276 0.083 Uiso 1 1 calc R . . . .
C37 C 0.4113(2) 0.4936(12) 0.6127(2) 0.071(2) Uani 1 1 d . . . . .
H37 H 0.387442 0.478073 0.601608 0.085 Uiso 1 1 calc R . . . .
C10 C 0.2858(2) -0.0771(12) 0.3151(2) 0.075(2) Uani 1 1 d . U . . .
H10 H 0.262044 -0.064836 0.319241 0.089 Uiso 1 1 calc R . . . .
C39 C 0.3556(2) 0.6205(13) 0.6514(2) 0.073(2) Uani 1 1 d . U . . .
C9 C 0.3005(2) 0.0625(12) 0.2930(2) 0.0746(19) Uani 1 1 d . U . . .
C2 C 0.3433(2) -0.5366(14) 0.3656(3) 0.089(2) Uani 1 1 d . U . . .
H2A H 0.356193 -0.640804 0.377553 0.107 Uiso 1 1 calc R . . . .
C41 C 0.3516(3) 0.3062(14) 0.6834(2) 0.094(2) Uani 1 1 d . U . . .
H41 H 0.375329 0.315849 0.695381 0.112 Uiso 1 1 calc R . . . .
C3 C 0.3086(3) -0.5079(15) 0.3726(3) 0.094(2) Uani 1 1 d . U . . .
H3 H 0.298406 -0.592985 0.389364 0.112 Uiso 1 1 calc R . . . .
C11 C 0.2810(3) 0.2282(14) 0.2782(3) 0.094(2) Uani 1 1 d . U . . .
H11 H 0.257137 0.242541 0.281540 0.113 Uiso 1 1 calc R . . . .
C13 C 0.3340(3) 0.3443(16) 0.2556(3) 0.101(3) Uani 1 1 d . U . . .
H13 H 0.345354 0.443340 0.243615 0.122 Uiso 1 1 calc R . . . .
C38 C 0.3923(2) 0.6520(15) 0.6727(2) 0.088(3) Uani 1 1 d . . . . .
H38A H 0.394751 0.590313 0.699221 0.106 Uiso 1 1 calc R . . . .
H38B H 0.396248 0.788646 0.676994 0.106 Uiso 1 1 calc R . . . .
C49 C 0.3594(3) 0.9244(14) 0.6141(3) 0.098(2) Uani 1 1 d . U . . .
H49 H 0.382631 0.944821 0.626918 0.117 Uiso 1 1 calc R . . . .
C12 C 0.2977(3) 0.3628(16) 0.2594(3) 0.105(3) Uani 1 1 d . U . . .
H12 H 0.285136 0.470383 0.248617 0.126 Uiso 1 1 calc R . . . .
C42 C 0.3339(3) 0.1558(17) 0.6904(3) 0.112(3) Uani 1 1 d . U . . .
H42 H 0.344903 0.058951 0.707011 0.135 Uiso 1 1 calc R . . . .
C43 C 0.2990(4) 0.1365(18) 0.6737(3) 0.120(3) Uani 1 1 d . U . . .
H43 H 0.286201 0.029114 0.680067 0.144 Uiso 1 1 calc R . . . .
C45 C 0.2830(3) 0.2689(17) 0.6485(3) 0.112(3) Uani 1 1 d . U . . .
H45 H 0.259430 0.250883 0.636750 0.135 Uiso 1 1 calc R . . . .
C52 C 0.2909(3) 0.8734(17) 0.5762(3) 0.114(3) Uani 1 1 d . U . . .
H52 H 0.267374 0.861266 0.563564 0.137 Uiso 1 1 calc R . . . .
C50 C 0.3447(3) 1.0532(17) 0.5867(3) 0.117(3) Uani 1 1 d . U . . .
H50 H 0.357402 1.161370 0.580406 0.140 Uiso 1 1 calc R . . . .
C51 C 0.3108(3) 1.0218(18) 0.5682(3) 0.121(3) Uani 1 1 d . U . . .
H51 H 0.300858 1.110139 0.548704 0.146 Uiso 1 1 calc R . . . .
C25 C 0.51880(18) 0.2107(9) 0.4832(2) 0.0528(17) Uani 1 1 d . . . . .
C21 C 0.50074(17) 0.0962(8) 0.41680(19) 0.0486(16) Uani 1 1 d . . . . .
C18 C 0.47340(17) 0.0466(9) 0.3847(2) 0.0501(16) Uani 1 1 d . . . . .
C40 C 0.3369(2) 0.4557(13) 0.6585(2) 0.079(2) Uani 1 1 d . U . . .
C1 C 0.3587(2) -0.4169(13) 0.3418(2) 0.079(2) Uani 1 1 d . U . . .
H1 H 0.381883 -0.440542 0.336764 0.095 Uiso 1 1 calc R . . . .
C15 C 0.39210(18) -0.1469(14) 0.2926(2) 0.082(3) Uani 1 1 d . . . . .
H15A H 0.394677 -0.083078 0.267100 0.098 Uiso 1 1 calc R . . . .
H15B H 0.396024 -0.283148 0.288921 0.098 Uiso 1 1 calc R . . . .
C48 C 0.3409(2) 0.7578(13) 0.6242(2) 0.080(2) Uani 1 1 d . U . . .
C47 C 0.3064(3) 0.7327(14) 0.6047(3) 0.089(2) Uani 1 1 d . U . . .
C44 C 0.3014(2) 0.4366(15) 0.6393(3) 0.091(2) Uani 1 1 d . U . . .
C14 C 0.3519(3) 0.1941(14) 0.2683(2) 0.088(2) Uani 1 1 d . U . . .
H14 H 0.375787 0.185465 0.264418 0.105 Uiso 1 1 calc R . . . .
C4 C 0.2895(2) -0.3609(14) 0.3559(3) 0.089(2) Uani 1 1 d . U . . .
H4 H 0.266079 -0.344338 0.360794 0.106 Uiso 1 1 calc R . . . .
C46 C 0.2874(2) 0.5804(15) 0.6129(3) 0.091(2) Uani 1 1 d . U . . .
H46 H 0.263758 0.570214 0.600571 0.110 Uiso 1 1 calc R . . . .
Br4 Br 0.4400(4) 0.456(6) 0.2749(9) 0.086(7) Uani 0.21(3) 1 d . . P A 2
Br5 Br 0.4420(4) 0.041(6) 0.7065(10) 0.101(7) Uani 0.21(3) 1 d . . 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
N3 C16 1.337(8) . ?
N3 C20 1.354(9) . ?
N3 C15 1.509(9) . ?
N2 H2 0.8800 . ?
N2 C24 1.374(9) . ?
N2 C28 1.369(9) . ?
N1 C35 1.330(9) . ?
N1 C37 1.353(9) . ?
N1 C38 1.520(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.408(9) . ?
C32 C27 1.379(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.391(9) . ?
C26 C21 1.384(9) . ?
C31 C33 1.459(9) . ?
C31 C30 1.409(9) . ?
C27 C28 1.414(9) . ?
C27 C25 1.451(9) . ?
C33 C36 1.401(9) . ?
C33 C34 1.398(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.355(9) . ?
C22 C21 1.427(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.376(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(10) . ?
C24 C25 1.403(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.357(10) . ?
C6 C7 1.415(11) . ?
C6 C5 1.425(10) . ?
C6 C1 1.452(11) . ?
C28 C29 1.390(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(10) . ?
C19 C18 1.412(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.367(9) . ?
C17 C18 1.426(9) . ?
C7 C8 1.422(11) . ?
C7 C15 1.489(10) . ?
C29 H29 0.9500 . ?
C16 H16 0.9500 . ?
C20 H20 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.343(10) . ?
C8 C9 1.449(11) . ?
C8 C14 1.399(12) . ?
C5 C10 1.373(11) . ?
C5 C4 1.431(11) . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.406(11) . ?
C39 C38 1.512(11) . ?
C39 C40 1.414(12) . ?
C39 C48 1.404(11) . ?
C9 C11 1.446(12) . ?
C2 H2A 0.9500 . ?
C2 C3 1.407(12) . ?
C2 C1 1.360(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.308(14) . ?
C41 C40 1.422(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(14) . ?
C13 H13 0.9500 . ?
C13 C12 1.427(14) . ?
C13 C14 1.311(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C49 H49 0.9500 . ?
C49 C50 1.367(13) . ?
C49 C48 1.449(13) . ?
C12 H12 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.390(15) . ?
C43 H43 0.9500 . ?
C43 C45 1.357(15) . ?
C45 H45 0.9500 . ?
C45 C44 1.442(14) . ?
C52 H52 0.9500 . ?
C52 C51 1.353(16) . ?
C52 C47 1.457(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(15) . ?
C51 H51 0.9500 . ?
C21 C18 1.446(9) . ?
C40 C44 1.436(12) . ?
C1 H1 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C48 C47 1.409(13) . ?
C47 C46 1.359(13) . ?
C44 C46 1.412(13) . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C46 H46 0.9500 . ?

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
C16 N3 C20 120.0(6) . . ?
C16 N3 C15 118.3(6) . . ?
C20 N3 C15 121.7(6) . . ?
C24 N2 H2 125.1 . . ?
C28 N2 H2 125.1 . . ?
C28 N2 C24 109.8(6) . . ?
C35 N1 C37 120.2(7) . . ?
C35 N1 C38 117.9(6) . . ?
C37 N1 C38 122.0(7) . . ?
C31 C32 H32 120.4 . . ?
C27 C32 H32 120.4 . . ?
C27 C32 C31 119.3(7) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C21 C26 C25 119.3(6) . . ?
C32 C31 C33 120.1(6) . . ?
C32 C31 C30 118.2(6) . . ?
C30 C31 C33 121.7(6) . . ?
C32 C27 C28 121.0(6) . . ?
C32 C27 C25 132.7(7) . . ?
C28 C27 C25 106.4(6) . . ?
C36 C33 C31 121.8(6) . . ?
C34 C33 C31 123.1(7) . . ?
C34 C33 C36 115.1(7) . . ?
C23 C22 H22 118.7 . . ?
C23 C22 C21 122.5(6) . . ?
C21 C22 H22 118.7 . . ?
C33 C36 H36 119.0 . . ?
C37 C36 C33 122.0(7) . . ?
C37 C36 H36 119.0 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.4(6) . . ?
C24 C23 H23 120.8 . . ?
N2 C24 C23 130.7(6) . . ?
N2 C24 C25 109.0(6) . . ?
C23 C24 C25 120.4(7) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 C31 123.0(7) . . ?
C29 C30 H30 118.5 . . ?
C7 C6 C5 120.1(7) . . ?
C7 C6 C1 122.7(7) . . ?
C5 C6 C1 117.2(8) . . ?
N2 C28 C27 108.5(6) . . ?
N2 C28 C29 131.7(7) . . ?
C29 C28 C27 119.7(7) . . ?
C20 C19 H19 118.8 . . ?
C20 C19 C18 122.3(7) . . ?
C18 C19 H19 118.8 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(6) . . ?
C18 C17 H17 119.3 . . ?
C6 C7 C8 120.0(7) . . ?
C6 C7 C15 120.2(8) . . ?
C8 C7 C15 119.8(8) . . ?
C30 C29 C28 118.9(7) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
N3 C16 C17 121.7(6) . . ?
N3 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
N3 C20 C19 120.4(7) . . ?
N3 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.3(7) . . ?
C35 C34 H34 119.3 . . ?
C7 C8 C9 118.8(7) . . ?
C14 C8 C7 123.1(8) . . ?
C14 C8 C9 118.1(8) . . ?
C6 C5 C4 119.8(8) . . ?
C10 C5 C6 119.7(8) . . ?
C10 C5 C4 120.4(8) . . ?
N1 C35 C34 122.1(7) . . ?
N1 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
N1 C37 C36 119.2(7) . . ?
N1 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C5 C10 H10 118.8 . . ?
C5 C10 C9 122.3(8) . . ?
C9 C10 H10 118.8 . . ?
C40 C39 C38 120.6(8) . . ?
C48 C39 C38 118.4(8) . . ?
C48 C39 C40 121.0(8) . . ?
C10 C9 C8 118.9(8) . . ?
C10 C9 C11 121.9(8) . . ?
C11 C9 C8 119.0(8) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C1 C2 C3 120.8(9) . . ?
C42 C41 H41 118.6 . . ?
C42 C41 C40 122.8(11) . . ?
C40 C41 H41 118.6 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(9) . . ?
C4 C3 H3 119.5 . . ?
C9 C11 H11 120.7 . . ?
C12 C11 C9 118.5(10) . . ?
C12 C11 H11 120.7 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C14 C13 C12 121.7(11) . . ?
N1 C38 H38A 109.2 . . ?
N1 C38 H38B 109.2 . . ?
C39 C38 N1 112.0(7) . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C50 C49 H49 118.9 . . ?
C50 C49 C48 122.3(11) . . ?
C48 C49 H49 118.9 . . ?
C11 C12 C13 120.7(10) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(12) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.5 . . ?
C45 C43 C42 121.0(12) . . ?
C45 C43 H43 119.5 . . ?
C43 C45 H45 119.6 . . ?
C43 C45 C44 120.9(12) . . ?
C44 C45 H45 119.6 . . ?
C51 C52 H52 120.9 . . ?
C51 C52 C47 118.2(11) . . ?
C47 C52 H52 120.9 . . ?
C49 C50 H50 120.9 . . ?
C49 C50 C51 118.2(12) . . ?
C51 C50 H50 120.9 . . ?
C52 C51 C50 124.2(12) . . ?
C52 C51 H51 117.9 . . ?
C50 C51 H51 117.9 . . ?
C26 C25 C27 132.9(6) . . ?
C26 C25 C24 120.8(6) . . ?
C24 C25 C27 106.3(6) . . ?
C26 C21 C22 118.6(6) . . ?
C26 C21 C18 120.1(6) . . ?
C22 C21 C18 121.3(6) . . ?
C19 C18 C17 114.1(6) . . ?
C19 C18 C21 122.7(6) . . ?
C17 C18 C21 123.2(6) . . ?
C39 C40 C41 123.2(9) . . ?
C39 C40 C44 118.6(8) . . ?
C41 C40 C44 118.2(9) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.8(8) . . ?
C2 C1 H1 119.6 . . ?
N3 C15 H15A 108.7 . . ?
N3 C15 H15B 108.7 . . ?
C7 C15 N3 114.1(6) . . ?
C7 C15 H15A 108.7 . . ?
C7 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C39 C48 C49 123.5(9) . . ?
C39 C48 C47 119.2(9) . . ?
C47 C48 C49 117.3(9) . . ?
C48 C47 C52 119.8(10) . . ?
C46 C47 C52 119.8(10) . . ?
C46 C47 C48 120.4(9) . . ?
C40 C44 C45 116.6(10) . . ?
C46 C44 C45 125.1(10) . . ?
C46 C44 C40 118.3(9) . . ?
C8 C14 H14 119.1 . . ?
C13 C14 C8 121.8(10) . . ?
C13 C14 H14 119.1 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(9) . . ?
C3 C4 H4 119.9 . . ?
C47 C46 C44 122.3(9) . . ?
C47 C46 H46 118.9 . . ?
C44 C46 H46 118.9 . . ?

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
N2 C24 C25 C26 177.9(6) . . . . ?
N2 C24 C25 C27 -0.6(7) . . . . ?
N2 C28 C29 C30 -176.6(7) . . . . ?
C32 C31 C33 C36 1.2(9) . . . . ?
C32 C31 C33 C34 -177.2(6) . . . . ?
C32 C31 C30 C29 -0.1(10) . . . . ?
C32 C27 C28 N2 177.8(6) . . . . ?
C32 C27 C28 C29 -1.2(10) . . . . ?
C32 C27 C25 C26 3.9(12) . . . . ?
C32 C27 C25 C24 -177.8(7) . . . . ?
C26 C21 C18 C19 2.9(9) . . . . ?
C26 C21 C18 C17 -175.3(6) . . . . ?
C31 C32 C27 C28 -0.5(9) . . . . ?
C31 C32 C27 C25 178.2(6) . . . . ?
C31 C33 C36 C37 -175.7(7) . . . . ?
C31 C33 C34 C35 176.3(7) . . . . ?
C31 C30 C29 C28 -1.6(11) . . . . ?
C27 C32 C31 C33 179.4(6) . . . . ?
C27 C32 C31 C30 1.2(9) . . . . ?
C27 C28 C29 C30 2.2(10) . . . . ?
C33 C31 C30 C29 -178.3(6) . . . . ?
C33 C36 C37 N1 -0.4(11) . . . . ?
C33 C34 C35 N1 -0.9(12) . . . . ?
C22 C23 C24 N2 -177.3(7) . . . . ?
C22 C23 C24 C25 3.0(10) . . . . ?
C22 C21 C18 C19 -179.1(6) . . . . ?
C22 C21 C18 C17 2.7(9) . . . . ?
C36 C33 C34 C35 -2.2(10) . . . . ?
C23 C22 C21 C26 -0.8(9) . . . . ?
C23 C22 C21 C18 -178.9(6) . . . . ?
C23 C24 C25 C26 -2.3(10) . . . . ?
C23 C24 C25 C27 179.2(6) . . . . ?
C24 N2 C28 C27 0.9(8) . . . . ?
C24 N2 C28 C29 179.7(7) . . . . ?
C30 C31 C33 C36 179.4(6) . . . . ?
C30 C31 C33 C34 1.0(10) . . . . ?
C6 C7 C8 C9 -6.9(10) . . . . ?
C6 C7 C8 C14 173.3(7) . . . . ?
C6 C7 C15 N3 -86.5(9) . . . . ?
C6 C5 C10 C9 -1.4(12) . . . . ?
C6 C5 C4 C3 -1.2(13) . . . . ?
C28 N2 C24 C23 -179.9(7) . . . . ?
C28 N2 C24 C25 -0.1(8) . . . . ?
C28 C27 C25 C26 -177.2(6) . . . . ?
C28 C27 C25 C24 1.1(7) . . . . ?
C7 C6 C5 C10 0.0(11) . . . . ?
C7 C6 C5 C4 -176.1(7) . . . . ?
C7 C6 C1 C2 175.8(8) . . . . ?
C7 C8 C9 C10 5.5(11) . . . . ?
C7 C8 C9 C11 -178.7(7) . . . . ?
C7 C8 C14 C13 179.7(8) . . . . ?
C16 N3 C20 C19 -2.8(11) . . . . ?
C16 N3 C15 C7 179.6(7) . . . . ?
C16 C17 C18 C19 -2.9(9) . . . . ?
C16 C17 C18 C21 175.4(6) . . . . ?
C20 N3 C16 C17 3.2(11) . . . . ?
C20 N3 C15 C7 -1.3(11) . . . . ?
C20 C19 C18 C17 3.2(10) . . . . ?
C20 C19 C18 C21 -175.1(7) . . . . ?
C34 C33 C36 C37 2.8(10) . . . . ?
C8 C7 C15 N3 92.1(9) . . . . ?
C8 C9 C11 C12 0.2(12) . . . . ?
C5 C6 C7 C8 4.2(10) . . . . ?
C5 C6 C7 C15 -177.2(7) . . . . ?
C5 C6 C1 C2 -3.4(11) . . . . ?
C5 C10 C9 C8 -1.4(12) . . . . ?
C5 C10 C9 C11 -177.0(8) . . . . ?
C35 N1 C37 C36 -2.8(11) . . . . ?
C35 N1 C38 C39 -178.2(7) . . . . ?
C37 N1 C35 C34 3.5(11) . . . . ?
C37 N1 C38 C39 2.2(11) . . . . ?
C10 C5 C4 C3 -177.3(8) . . . . ?
C10 C9 C11 C12 175.7(8) . . . . ?
C39 C40 C44 C45 -178.1(7) . . . . ?
C39 C40 C44 C46 2.5(12) . . . . ?
C39 C48 C47 C52 -179.6(8) . . . . ?
C39 C48 C47 C46 1.9(13) . . . . ?
C9 C8 C14 C13 -0.1(12) . . . . ?
C9 C11 C12 C13 -2.3(14) . . . . ?
C2 C3 C4 C5 -0.5(14) . . . . ?
C41 C42 C43 C45 2.8(16) . . . . ?
C41 C40 C44 C45 2.8(11) . . . . ?
C41 C40 C44 C46 -176.7(7) . . . . ?
C3 C2 C1 C6 1.8(13) . . . . ?
C38 N1 C35 C34 -176.1(7) . . . . ?
C38 N1 C37 C36 176.8(7) . . . . ?
C38 C39 C40 C41 -4.3(11) . . . . ?
C38 C39 C40 C44 176.6(7) . . . . ?
C38 C39 C48 C49 2.8(11) . . . . ?
C38 C39 C48 C47 -178.7(7) . . . . ?
C49 C50 C51 C52 1.5(18) . . . . ?
C49 C48 C47 C52 -1.0(12) . . . . ?
C49 C48 C47 C46 -179.5(8) . . . . ?
C12 C13 C14 C8 -2.1(14) . . . . ?
C42 C41 C40 C39 178.7(8) . . . . ?
C42 C41 C40 C44 -2.2(13) . . . . ?
C42 C43 C45 C44 -2.1(16) . . . . ?
C43 C45 C44 C40 -0.7(14) . . . . ?
C43 C45 C44 C46 178.7(9) . . . . ?
C45 C44 C46 C47 -178.1(9) . . . . ?
C52 C47 C46 C44 178.0(9) . . . . ?
C50 C49 C48 C39 178.2(9) . . . . ?
C50 C49 C48 C47 -0.3(13) . . . . ?
C51 C52 C47 C48 2.5(15) . . . . ?
C51 C52 C47 C46 -179.0(10) . . . . ?
C25 C26 C21 C22 1.5(9) . . . . ?
C25 C26 C21 C18 179.6(5) . . . . ?
C25 C27 C28 N2 -1.2(7) . . . . ?
C25 C27 C28 C29 179.8(6) . . . . ?
C21 C26 C25 C27 178.1(6) . . . . ?
C21 C26 C25 C24 0.0(9) . . . . ?
C21 C22 C23 C24 -1.4(10) . . . . ?
C18 C19 C20 N3 -0.5(12) . . . . ?
C18 C17 C16 N3 -0.2(11) . . . . ?
C40 C39 C38 N1 90.7(9) . . . . ?
C40 C39 C48 C49 -176.6(7) . . . . ?
C40 C39 C48 C47 1.9(11) . . . . ?
C40 C41 C42 C43 -0.6(15) . . . . ?
C40 C44 C46 C47 1.3(13) . . . . ?
C1 C6 C7 C8 -174.9(7) . . . . ?
C1 C6 C7 C15 3.7(11) . . . . ?
C1 C6 C5 C10 179.2(7) . . . . ?
C1 C6 C5 C4 3.1(11) . . . . ?
C1 C2 C3 C4 0.2(14) . . . . ?
C15 N3 C16 C17 -177.7(7) . . . . ?
C15 N3 C20 C19 178.0(7) . . . . ?
C15 C7 C8 C9 174.4(7) . . . . ?
C15 C7 C8 C14 -5.3(11) . . . . ?
C48 C39 C38 N1 -88.7(9) . . . . ?
C48 C39 C40 C41 175.0(7) . . . . ?
C48 C39 C40 C44 -4.1(11) . . . . ?
C48 C49 C50 C51 0.2(15) . . . . ?
C48 C47 C46 C44 -3.6(14) . . . . ?
C47 C52 C51 C50 -2.8(18) . . . . ?
C14 C8 C9 C10 -174.7(7) . . . . ?
C14 C8 C9 C11 1.0(11) . . . . ?
C14 C13 C12 C11 3.3(15) . . . . ?
C4 C5 C10 C9 174.7(8) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 2 2.300

_platon_squeeze_details          
;
TITL 20231029_7_0m    C 1 2/c 1    R = 0.22
CELL   38.5810    7.1035   33.7500     90.00     98.02     90.00
SPGR C2/c
# Solvent Accessible Volume =      1636
# Electrons Found in S.A.V. =       449
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.349 0.498 0.039 !       6.52 eA-3
C102 0.355 0.148 0.000 !       5.06 eA-3
C103 0.282 0.499 0.499 !       4.75 eA-3
Q104 0.148 0.509 0.563 !       4.59 eA-3
Q105 0.500 0.125 0.252 !       4.24 eA-3
Q106 1.000 0.125 0.253 !       3.75 eA-3
C107 0.204 0.350 0.543 !       3.48 eA-3
C108 0.781 0.333 0.476 !       3.01 eA-3
Q109 0.440 0.459 0.766 !       2.78 eA-3
C110 0.798 0.272 0.453 !       2.17 eA-3
Q111 0.061 0.471 0.783 !       1.95 eA-3
Q112 0.996 0.157 0.055 !       1.75 eA-3
Q113 0.938 0.085 0.430 !       1.60 eA-3
Q114 0.063 0.102 0.711 !       1.53 eA-3
Q115 0.433 0.485 0.577 !       1.48 eA-3
C116 0.148 0.182 0.040 !       1.44 eA-3
Q117 0.297 0.468 0.127 !       1.43 eA-3
Q118 0.065 0.374 0.182 !       1.42 eA-3
Q119 0.353 0.492 0.859 !       1.38 eA-3
Q120 0.790 0.313 0.156 !       1.38 eA-3
Q121 0.087 0.435 0.164 !       1.35 eA-3
Q122 0.351 0.120 0.815 !       1.35 eA-3
Q123 0.478 0.027 0.364 !       1.33 eA-3
Q124 0.469 0.125 0.380 !       1.33 eA-3
Q125 0.012 0.440 0.603 !       1.27 eA-3
Q126 0.505 0.430 0.919 !       1.26 eA-3
Q127 0.695 0.228 0.398 !       1.23 eA-3
Q128 0.398 0.033 0.361 !       1.20 eA-3
Q129 0.343 0.035 0.297 !       1.19 eA-3
Q130 0.995 0.192 0.467 !       1.19 eA-3
Q131 0.407 0.413 0.147 !       1.18 eA-3
Q132 0.682 0.044 0.220 !       1.17 eA-3
Q133 0.504 0.153 0.068 !       1.17 eA-3
Q134 0.655 0.366 0.672 !       1.15 eA-3
Q135 0.706 0.182 0.420 !       1.15 eA-3
Q136 0.635 0.387 0.649 !       1.14 eA-3
Q137 0.707 0.313 0.224 !       1.14 eA-3
Q138 0.516 0.405 0.352 !       1.13 eA-3
Q139 0.294 0.309 0.249 !       1.13 eA-3
Q140 0.873 0.217-0.002 !       1.11 eA-3
Q141 0.022 0.381 0.151 !       1.10 eA-3
Q142 0.499 0.185 0.452 !       1.09 eA-3
Q143 0.559 0.095 0.806 !       1.08 eA-3
Q144 0.962 0.462 0.608 !       1.07 eA-3
Q145 0.898 0.046 0.095 !       1.07 eA-3
Q146 0.090 0.410 0.186 !       1.07 eA-3
Q147 0.449 0.074 0.073 !       1.06 eA-3
Q148 0.793 0.493 0.314 !       1.03 eA-3
C149 0.248 0.051 0.486 !       1.03 eA-3
Q150 0.967 0.329 0.517 !       1.03 eA-3
Q151 0.175 0.045 0.360 !       1.03 eA-3
Q152 0.957 0.032 0.382 !       1.03 eA-3
Q153 0.654 0.319 0.368 !       1.02 eA-3
Q154 0.004 0.337 0.966 !       1.02 eA-3
Q155 0.930 0.503 0.877 !       1.02 eA-3
Q156 0.431 0.117 0.404 !       1.02 eA-3
Q157 0.143 0.320 0.725 !       1.01 eA-3
Q158 0.293 0.063 0.667 !       1.01 eA-3
Q159 0.589 0.427 0.378 !       1.01 eA-3
Q160 0.105 0.197 0.829 !       1.01 eA-3
Q161 0.431 0.416 0.151 !       1.00 eA-3
Q162 0.459 0.425 0.602 !       1.00 eA-3
Q163 0.501 0.057 0.654 !       1.00 eA-3
Q164 0.152 0.289 0.162 !       0.99 eA-3
Q165 0.624 0.431 0.655 !       0.99 eA-3
Q166 0.200 0.185 0.139 !       0.99 eA-3
Q167 0.150 0.258 0.321 !       0.97 eA-3
Q168 0.810 0.449 0.564 !       0.97 eA-3
Q169 0.995 0.475 0.572 !       0.97 eA-3
Q170 0.943 0.310 0.531 !       0.97 eA-3
Q171 0.060 0.225 0.046 !       0.97 eA-3
Q172 0.588 0.211 0.525 !       0.97 eA-3
Q173 0.640 0.213 0.040 !       0.96 eA-3
C174 0.750 0.250 0.000 !       0.95 eA-3
Q175 0.297 0.388 0.272 !       0.94 eA-3
Q176 0.486 0.252 0.022 !       0.93 eA-3
Q177 0.713 0.843 0.711 !       0.93 eA-3
Q178 0.213 0.343 0.711 !       0.93 eA-3
Q179 0.299 0.152 0.819 !       0.93 eA-3
Q180 0.150 0.413 0.401 !       0.92 eA-3
Q181 0.075 0.073 0.400 !       0.92 eA-3
Q182 0.182 0.026 0.125 !       0.91 eA-3
Q183 0.961 0.120 0.403 !       0.91 eA-3
Q184 0.036 0.198 0.461 !       0.90 eA-3
Q185 0.678 0.314 0.238 !       0.90 eA-3
Q186 0.875 0.133 0.655 !       0.89 eA-3
Q187 0.982 0.260 0.493 !       0.89 eA-3
Q188 0.279 0.059 0.057 !       0.89 eA-3
Q189 0.232 0.434 0.181 !       0.88 eA-3
Q190 0.733 0.461 0.398 !       0.88 eA-3
Q191 0.817 0.309 0.197 !       0.86 eA-3
Q192 0.571 0.208 0.491 !       0.85 eA-3
Q193 0.354 0.342 0.164 !       0.85 eA-3
Q194 0.299 0.029 0.570 !       0.84 eA-3
Q195 0.954 0.471 0.890 !       0.83 eA-3
Q196 0.140 0.285 0.417 !       0.83 eA-3
Q197 0.375 0.147 0.792 !       0.82 eA-3
Q198 0.699 0.477 0.624 !       0.82 eA-3
Q199 0.024 0.014 0.376 !       0.82 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.154 0.000 383 99 ' '
2 0.750 0.654 0.000 383 99 ' '
3 0.000 0.172 0.250 14 7 ' '
4 0.500 0.178 0.250 12 6 ' '
5 0.500 0.672 0.250 14 7 ' '
6 1.000 0.678 0.250 12 6 ' '
7 0.250 0.013 0.500 383 99 ' '
8 0.750 0.513 0.500 383 99 ' '
9 0.000 0.828 0.750 14 7 ' '
10 0.500 0.822 0.750 12 6 ' '
11 0.500 0.328 0.750 14 7 ' '
12 1.000 0.322 0.750 12 6 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
