# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ip-1-26_sq
_database_code_depnum_ccdc_archive 'CCDC 2103127'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_ip-1-26_sq          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.961 Why?
RESPONSE: This is caused by a physical limitation of our instrument's fixed-chi geometry and using a Cu source.
;
_vrf_PLAT911_ip-1-26_sq          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        255 Report
RESPONSE: This is caused by a physical limitation of our instrument's fixed-chi geometry and using a Cu source.
;
# Added during the CSD deposition process: Friday 13 August 2021 06:45 PM
# end Validation Reply Form

_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H37 Br2 N3 O4'
_chemical_formula_sum            'C47 H37 Br2 N3 O4'
_chemical_formula_weight         867.61
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4795(6)
_cell_length_b                   11.5360(6)
_cell_length_c                   16.9033(9)
_cell_angle_alpha                106.125(3)
_cell_angle_beta                 105.399(4)
_cell_angle_gamma                97.187(3)
_cell_volume                     1848.46(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.606
_cell_measurement_theta_min      4.085
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    3.201
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0844 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.6838.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             884
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 3.00 0.0290
2.00 2.00 -3.00 0.1150
3.00 2.00 -3.00 0.1210
-3.00 -2.00 3.00 0.0820
0.00 0.00 -1.00 0.0240
0.00 0.00 1.00 0.0210
2.00 -2.00 -1.00 0.0610
1.00 2.00 2.00 0.0680
-2.00 2.00 -1.00 0.0140
-1.00 -2.00 -1.00 0.0550

_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19031
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_min         2.867
_diffrn_ambient_temperature      173
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.028576
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           44.65
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5068
_reflns_number_total             6288
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6288
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+0.4221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3
 0.87 with sigma of 0.02
 C28-C27 \\sim C28-C27A \\sim C29-C28 \\sim C33-C32 \\sim C33-C32A \\sim C34-C33
 with sigma of 0.02
 C30-C29 \\sim C27-C26 \\sim C27A-C26A \\sim C32-C31 \\sim C32A-C31A \\sim
C35-C34
 with sigma of 0.02
 C28-C26 \\sim C28-C26A \\sim C28-C30 \\sim C33-C31 \\sim C33-C31A \\sim C33-C35
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C26 \\sim C26A \\sim C27 \\sim C27A \\sim C28: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C31 \\sim C31A \\sim C32 \\sim C32A \\sim C33: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=Sof(H32C)=Sof(H32D)=
 Sof(H33A)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H33)=
 FVAR(1)
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27C)=Sof(H27D)=
 Sof(H28A)=1-FVAR(2)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H28)=
 FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C28(H28A), C33(H33), C33(H33A)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27A(H27C,H27D), C29(H29A,H29B), C32(H32A,H32B), C32A(H32C,
 H32D), C34(H34A,H34B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C7(H7), C8(H8), C17(H17), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C26A(H26D,H26E,H26F), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C31A(H31D,H31E,H31F), C35(H35A,H35B,H35C)
;
_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
Br1 Br 1.04920(4) 0.72916(3) 0.38709(3) 0.05247(13) Uani 1 1 d . . . . .
Br2 Br 0.47369(4) 0.33146(3) 0.63398(2) 0.04870(13) Uani 1 1 d . . . . .
O1 O 0.7708(3) 0.4665(3) 0.07134(18) 0.0634(7) Uani 1 1 d . . . . .
O2 O 1.0543(3) 0.7577(2) 0.81290(17) 0.0533(6) Uani 1 1 d . . . . .
O3 O 0.6279(3) 0.5624(2) 0.76989(17) 0.0537(6) Uani 1 1 d . . . . .
O4 O 0.4611(3) 0.1426(2) 0.05844(17) 0.0542(6) Uani 1 1 d . . . . .
N1 N 0.6128(3) 0.3041(3) 0.06212(19) 0.0450(6) Uani 1 1 d . . . . .
N2 N 0.8502(3) 0.6411(3) 0.79531(19) 0.0466(6) Uani 1 1 d . . . . .
N3 N 0.4979(3) 0.2495(2) 0.45353(19) 0.0420(6) Uani 1 1 d D . . . .
C1 C 0.7171(4) 0.4090(3) 0.1084(3) 0.0494(8) Uani 1 1 d . . . . .
C2 C 0.7581(3) 0.4468(3) 0.2043(2) 0.0438(7) Uani 1 1 d . . . . .
C3 C 0.8603(3) 0.5478(3) 0.2516(2) 0.0466(8) Uani 1 1 d . . . . .
H3A H 0.905200 0.589988 0.222349 0.056 Uiso 1 1 calc R U . . .
C4 C 0.9004(3) 0.5904(3) 0.3420(2) 0.0431(7) Uani 1 1 d . . . . .
C5 C 0.8367(3) 0.5357(3) 0.3903(2) 0.0419(7) Uani 1 1 d . . . . .
C6 C 0.8689(3) 0.5758(3) 0.4858(2) 0.0424(7) Uani 1 1 d . . . . .
C7 C 0.9768(3) 0.6707(3) 0.5446(2) 0.0464(8) Uani 1 1 d . . . . .
H7 H 1.035443 0.713456 0.522843 0.056 Uiso 1 1 calc R U . . .
C8 C 1.0013(4) 0.7047(3) 0.6334(2) 0.0474(8) Uani 1 1 d . . . . .
H8 H 1.078990 0.766604 0.670686 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9163(3) 0.6514(3) 0.6689(2) 0.0445(7) Uani 1 1 d . . . . .
C10 C 0.9488(4) 0.6880(3) 0.7640(2) 0.0460(8) Uani 1 1 d . . . . .
C11 C 0.7214(4) 0.5710(3) 0.7409(2) 0.0460(8) Uani 1 1 d . . . . .
C12 C 0.7069(3) 0.5082(3) 0.6481(2) 0.0416(7) Uani 1 1 d . . . . .
C13 C 0.6046(3) 0.4085(3) 0.5946(2) 0.0411(7) Uani 1 1 d . . . . .
C14 C 0.5947(3) 0.3526(3) 0.5068(2) 0.0422(7) Uani 1 1 d . . . . .
C15 C 0.5226(3) 0.1654(3) 0.3792(2) 0.0411(7) Uani 1 1 d . . . . .
C16 C 0.5694(3) 0.2463(3) 0.3294(2) 0.0414(7) Uani 1 1 d . . . . .
C17 C 0.5339(3) 0.2059(3) 0.2395(2) 0.0436(7) Uani 1 1 d . . . . .
H17 H 0.469193 0.131038 0.206311 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5496(3) 0.2339(3) 0.1022(2) 0.0459(8) Uani 1 1 d . . . . .
C19 C 0.5931(3) 0.2751(3) 0.1983(2) 0.0431(7) Uani 1 1 d . . . . .
C20 C 0.6926(3) 0.3831(3) 0.2477(2) 0.0412(7) Uani 1 1 d . . . . .
C21 C 0.7301(3) 0.4277(3) 0.3392(2) 0.0403(7) Uani 1 1 d . . . . .
C22 C 0.6600(3) 0.3593(3) 0.3793(2) 0.0404(7) Uani 1 1 d . . . . .
C23 C 0.6822(3) 0.4073(3) 0.4712(2) 0.0396(7) Uani 1 1 d . . . . .
C24 C 0.7843(3) 0.5135(3) 0.5229(2) 0.0415(7) Uani 1 1 d . . . . .
C25 C 0.8032(3) 0.5581(3) 0.6135(2) 0.0427(7) Uani 1 1 d . . . . .
C26 C 0.7339(9) 0.1281(9) -0.0459(6) 0.0615(15) Uani 0.916(9) 1 d D U P A 1
H26A H 0.742433 0.047280 -0.080227 0.092 Uiso 0.916(9) 1 calc R U P A 1
H26B H 0.756597 0.133467 0.015280 0.092 Uiso 0.916(9) 1 calc R U P A 1
H26C H 0.796093 0.193460 -0.052040 0.092 Uiso 0.916(9) 1 calc R U P A 1
C26A C 0.728(11) 0.124(11) -0.029(6) 0.058(8) Uani 0.084(9) 1 d D U P A 2
H26D H 0.768441 0.069650 -0.066712 0.087 Uiso 0.084(9) 1 calc R U P A 2
H26E H 0.661113 0.073830 -0.014558 0.087 Uiso 0.084(9) 1 calc R U P A 2
H26F H 0.799428 0.176125 0.024166 0.087 Uiso 0.084(9) 1 calc R U P A 2
C27 C 0.5904(4) 0.1434(4) -0.0779(3) 0.0502(10) Uani 0.916(9) 1 d D U P A 1
H27A H 0.529303 0.079578 -0.068339 0.060 Uiso 0.916(9) 1 calc R U P A 1
H27B H 0.565355 0.128168 -0.141202 0.060 Uiso 0.916(9) 1 calc R U P A 1
C27A C 0.660(4) 0.205(4) -0.076(3) 0.051(4) Uani 0.084(9) 1 d D U P A 2
H27C H 0.730350 0.268229 -0.078752 0.062 Uiso 0.084(9) 1 calc R U P A 2
H27D H 0.607372 0.153473 -0.136599 0.062 Uiso 0.084(9) 1 calc R U P A 2
C28 C 0.5664(4) 0.2690(3) -0.0349(2) 0.0507(8) Uani 1 1 d D U . . .
H28 H 0.626750 0.329538 -0.048712 0.061 Uiso 0.916(9) 1 calc R U P A 1
H28A H 0.609970 0.351925 -0.033785 0.061 Uiso 0.084(9) 1 calc R U P A 2
C29 C 0.4258(4) 0.2885(5) -0.0683(3) 0.0668(11) Uani 1 1 d D . . . .
H29A H 0.417687 0.368041 -0.030463 0.080 Uiso 1 1 calc R U . . .
H29B H 0.359993 0.221919 -0.065032 0.080 Uiso 1 1 calc R U . . .
C30 C 0.3896(6) 0.2898(6) -0.1611(3) 0.0854(16) Uani 1 1 d D . . . .
H30A H 0.406764 0.215220 -0.197973 0.128 Uiso 1 1 calc R U . . .
H30B H 0.445187 0.363036 -0.163307 0.128 Uiso 1 1 calc R U . . .
H30C H 0.293575 0.291854 -0.182020 0.128 Uiso 1 1 calc R U . . .
C31 C 0.8770(15) 0.4621(4) 0.8905(6) 0.060(2) Uani 0.927(9) 1 d D U P B 1
H31A H 0.830371 0.426470 0.827920 0.091 Uiso 0.927(9) 1 calc R U P B 1
H31B H 0.852348 0.404031 0.919435 0.091 Uiso 0.927(9) 1 calc R U P B 1
H31C H 0.975239 0.478015 0.901294 0.091 Uiso 0.927(9) 1 calc R U P B 1
C31A C 0.874(17) 0.457(2) 0.878(8) 0.049(8) Uani 0.073(9) 1 d D U P B 2
H31D H 0.849713 0.448945 0.815780 0.073 Uiso 0.073(9) 1 calc R U P B 2
H31E H 0.792499 0.430277 0.891276 0.073 Uiso 0.073(9) 1 calc R U P B 2
H31F H 0.939535 0.406462 0.890802 0.073 Uiso 0.073(9) 1 calc R U P B 2
C32 C 0.8360(4) 0.5810(4) 0.9255(3) 0.0531(11) Uani 0.927(9) 1 d D U P B 1
H32A H 0.874010 0.610436 0.989549 0.064 Uiso 0.927(9) 1 calc R U P B 1
H32B H 0.735969 0.564844 0.910272 0.064 Uiso 0.927(9) 1 calc R U P B 1
C32A C 0.936(5) 0.591(4) 0.931(3) 0.053(5) Uani 0.073(9) 1 d D U P B 2
H32C H 0.921601 0.606333 0.988435 0.064 Uiso 0.073(9) 1 calc R U P B 2
H32D H 1.035106 0.605288 0.941323 0.064 Uiso 0.073(9) 1 calc R U P B 2
C33 C 0.8817(4) 0.6828(3) 0.8919(2) 0.0518(8) Uani 1 1 d D U . . .
H33 H 0.982809 0.704219 0.916209 0.062 Uiso 0.927(9) 1 calc R U P B 1
H33A H 0.974911 0.728122 0.901001 0.062 Uiso 0.073(9) 1 calc R U P B 2
C34 C 0.8360(5) 0.8026(4) 0.9222(3) 0.0598(10) Uani 1 1 d D . . . .
H34A H 0.867461 0.860182 0.894086 0.072 Uiso 1 1 calc R U . . .
H34B H 0.735711 0.785201 0.902730 0.072 Uiso 1 1 calc R U . . .
C35 C 0.8874(4) 0.8651(4) 1.0192(3) 0.0601(9) Uani 1 1 d D . . . .
H35A H 0.853203 0.940992 1.033951 0.090 Uiso 1 1 calc R U . . .
H35B H 0.986659 0.885661 1.038953 0.090 Uiso 1 1 calc R U . . .
H35C H 0.855565 0.809424 1.047725 0.090 Uiso 1 1 calc R U . . .
C36 C 0.6348(3) 0.0970(3) 0.4090(2) 0.0420(7) Uani 1 1 d . . . . .
C37 C 0.6555(3) 0.0713(3) 0.4867(2) 0.0455(7) Uani 1 1 d . . . . .
H37 H 0.606838 0.103712 0.524753 0.055 Uiso 1 1 calc R U . . .
C38 C 0.7456(4) -0.0006(3) 0.5091(3) 0.0492(8) Uani 1 1 d . . . . .
H38 H 0.757952 -0.017617 0.562146 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8180(4) -0.0478(3) 0.4549(3) 0.0527(8) Uani 1 1 d . . . . .
H39 H 0.878987 -0.098285 0.470072 0.063 Uiso 1 1 calc R U . . .
C40 C 0.8009(4) -0.0209(4) 0.3782(3) 0.0544(9) Uani 1 1 d . . . . .
H40 H 0.851444 -0.052187 0.341132 0.065 Uiso 1 1 calc R U . . .
C41 C 0.7106(4) 0.0512(3) 0.3554(3) 0.0483(8) Uani 1 1 d . . . . .
H41 H 0.700146 0.069633 0.302943 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3884(3) 0.0721(3) 0.3261(2) 0.0426(7) Uani 1 1 d . . . . .
C43 C 0.2705(4) 0.1159(3) 0.3003(2) 0.0488(8) Uani 1 1 d . . . . .
H43 H 0.275928 0.202164 0.312439 0.059 Uiso 1 1 calc R U . . .
C44 C 0.1463(4) 0.0347(4) 0.2574(3) 0.0554(9) Uani 1 1 d . . . . .
H44 H 0.067142 0.065750 0.240675 0.066 Uiso 1 1 calc R U . . .
C45 C 0.1365(4) -0.0912(4) 0.2388(3) 0.0540(9) Uani 1 1 d . . . . .
H45 H 0.051092 -0.146848 0.209360 0.065 Uiso 1 1 calc R U . . .
C46 C 0.2523(4) -0.1351(3) 0.2634(2) 0.0516(8) Uani 1 1 d . . . . .
H46 H 0.246410 -0.221480 0.251120 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3769(4) -0.0543(3) 0.3060(2) 0.0475(8) Uani 1 1 d . . . . .
H47 H 0.455869 -0.086082 0.321612 0.057 Uiso 1 1 calc R U . . .
H3 H 0.445(4) 0.213(3) 0.473(3) 0.057(11) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.908(3) . ?
Br2 C13 1.903(3) . ?
O1 C1 1.215(4) . ?
O2 C10 1.215(4) . ?
O3 C11 1.212(4) . ?
O4 C18 1.214(4) . ?
N1 C1 1.400(5) . ?
N1 C18 1.401(4) . ?
N1 C28 1.500(4) . ?
N2 C10 1.396(4) . ?
N2 C11 1.406(5) . ?
N2 C33 1.498(5) . ?
N3 C14 1.369(4) . ?
N3 C15 1.465(4) . ?
N3 H3 0.847(19) . ?
C1 C2 1.480(5) . ?
C2 C3 1.364(5) . ?
C2 C20 1.410(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.394(5) . ?
C4 C5 1.407(4) . ?
C5 C6 1.480(5) . ?
C5 C21 1.445(5) . ?
C6 C7 1.397(5) . ?
C6 C24 1.443(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(5) . ?
C9 C10 1.474(5) . ?
C9 C25 1.404(5) . ?
C11 C12 1.491(5) . ?
C12 C13 1.374(5) . ?
C12 C25 1.430(4) . ?
C13 C14 1.414(5) . ?
C14 C23 1.401(4) . ?
C15 C16 1.536(4) . ?
C15 C36 1.548(5) . ?
C15 C42 1.535(5) . ?
C16 C17 1.389(5) . ?
C16 C22 1.402(5) . ?
C17 H17 0.9500 . ?
C17 C19 1.386(5) . ?
C18 C19 1.482(5) . ?
C19 C20 1.405(5) . ?
C20 C21 1.414(5) . ?
C21 C22 1.428(4) . ?
C22 C23 1.438(5) . ?
C23 C24 1.411(5) . ?
C24 C25 1.423(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.508(8) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C26A C27A 1.517(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.514(5) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28 1.497(16) . ?
C28 H28 1.0000 . ?
C28 H28A 1.0000 . ?
C28 C29 1.502(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.517(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.500(9) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C31A C32A 1.511(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.517(5) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33 1.491(16) . ?
C33 H33 1.0000 . ?
C33 H33A 1.0000 . ?
C33 C34 1.518(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.392(5) . ?
C36 C41 1.398(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(5) . ?
C42 C47 1.383(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(5) . ?
C47 H47 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
C1 N1 C18 123.2(3) . . ?
C1 N1 C28 117.2(3) . . ?
C18 N1 C28 119.6(3) . . ?
C10 N2 C11 122.9(3) . . ?
C10 N2 C33 116.2(3) . . ?
C11 N2 C33 120.4(3) . . ?
C14 N3 C15 120.0(3) . . ?
C14 N3 H3 120(3) . . ?
C15 N3 H3 113(3) . . ?
O1 C1 N1 121.3(3) . . ?
O1 C1 C2 121.7(3) . . ?
N1 C1 C2 117.0(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C20 119.3(3) . . ?
C20 C2 C1 121.9(3) . . ?
C2 C3 H3A 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 Br1 110.3(2) . . ?
C3 C4 C5 123.0(3) . . ?
C5 C4 Br1 126.7(3) . . ?
C4 C5 C6 127.1(3) . . ?
C4 C5 C21 114.9(3) . . ?
C21 C5 C6 118.0(3) . . ?
C7 C6 C5 125.1(3) . . ?
C7 C6 C24 116.2(3) . . ?
C24 C6 C5 118.8(3) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.5(3) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 C25 118.8(3) . . ?
C25 C9 C10 121.3(3) . . ?
O2 C10 N2 121.4(3) . . ?
O2 C10 C9 122.0(3) . . ?
N2 C10 C9 116.6(3) . . ?
O3 C11 N2 120.2(3) . . ?
O3 C11 C12 122.6(3) . . ?
N2 C11 C12 117.3(3) . . ?
C13 C12 C11 123.4(3) . . ?
C13 C12 C25 119.3(3) . . ?
C25 C12 C11 117.3(3) . . ?
C12 C13 Br2 123.0(3) . . ?
C12 C13 C14 121.3(3) . . ?
C14 C13 Br2 115.6(2) . . ?
N3 C14 C13 122.3(3) . . ?
N3 C14 C23 118.2(3) . . ?
C23 C14 C13 119.4(3) . . ?
N3 C15 C16 106.2(2) . . ?
N3 C15 C36 111.3(3) . . ?
N3 C15 C42 106.7(3) . . ?
C16 C15 C36 109.4(3) . . ?
C42 C15 C16 113.1(3) . . ?
C42 C15 C36 110.0(3) . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 C22 120.9(3) . . ?
C22 C16 C15 116.8(3) . . ?
C16 C17 H17 120.1 . . ?
C19 C17 C16 119.8(3) . . ?
C19 C17 H17 120.1 . . ?
O4 C18 N1 120.2(3) . . ?
O4 C18 C19 121.7(3) . . ?
N1 C18 C19 118.1(3) . . ?
C17 C19 C18 119.2(3) . . ?
C17 C19 C20 119.9(3) . . ?
C20 C19 C18 120.9(3) . . ?
C2 C20 C21 119.6(3) . . ?
C19 C20 C2 118.7(3) . . ?
C19 C20 C21 121.7(3) . . ?
C20 C21 C5 121.7(3) . . ?
C20 C21 C22 116.9(3) . . ?
C22 C21 C5 121.3(3) . . ?
C16 C22 C21 120.2(3) . . ?
C16 C22 C23 120.1(3) . . ?
C21 C22 C23 119.6(3) . . ?
C14 C23 C22 118.9(3) . . ?
C14 C23 C24 120.8(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C6 121.4(3) . . ?
C23 C24 C25 118.4(3) . . ?
C25 C24 C6 120.2(3) . . ?
C9 C25 C12 120.0(3) . . ?
C9 C25 C24 120.0(3) . . ?
C24 C25 C12 120.0(3) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C27A C26A H26D 109.5 . . ?
C27A C26A H26E 109.5 . . ?
C27A C26A H26F 109.5 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C26 C27 C28 114.7(5) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C26A C27A H27C 108.7 . . ?
C26A C27A H27D 108.7 . . ?
H27C C27A H27D 107.6 . . ?
C28 C27A C26A 114.0(17) . . ?
C28 C27A H27C 108.7 . . ?
C28 C27A H27D 108.7 . . ?
N1 C28 C27 112.1(3) . . ?
N1 C28 H28 105.6 . . ?
N1 C28 H28A 93.0 . . ?
N1 C28 C29 111.2(3) . . ?
C27 C28 H28 105.6 . . ?
C27A C28 N1 113.5(17) . . ?
C27A C28 H28A 93.0 . . ?
C27A C28 C29 134.5(18) . . ?
C29 C28 C27 115.8(3) . . ?
C29 C28 H28 105.6 . . ?
C29 C28 H28A 93.0 . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
C28 C29 C30 113.0(4) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C32A C31A H31D 109.5 . . ?
C32A C31A H31E 109.5 . . ?
C32A C31A H31F 109.5 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C31 C32 C33 114.2(6) . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C31A C32A H32C 108.5 . . ?
C31A C32A H32D 108.5 . . ?
H32C C32A H32D 107.5 . . ?
C33 C32A C31A 115.0(18) . . ?
C33 C32A H32C 108.5 . . ?
C33 C32A H32D 108.5 . . ?
N2 C33 C32 113.2(3) . . ?
N2 C33 H33 105.6 . . ?
N2 C33 H33A 91.9 . . ?
N2 C33 C34 110.1(3) . . ?
C32 C33 H33 105.6 . . ?
C32 C33 C34 115.8(3) . . ?
C32A C33 N2 113(2) . . ?
C32A C33 H33A 91.9 . . ?
C32A C33 C34 137(2) . . ?
C34 C33 H33 105.6 . . ?
C34 C33 H33A 91.9 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.0(3) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C15 120.9(3) . . ?
C37 C36 C41 118.3(3) . . ?
C41 C36 C15 120.6(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C15 119.1(3) . . ?
C47 C42 C15 122.8(3) . . ?
C47 C42 C43 118.1(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(3) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 121.1(4) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C4 C5 C6 1.7(5) . . . . ?
Br1 C4 C5 C21 -177.3(2) . . . . ?
Br2 C13 C14 N3 -0.3(4) . . . . ?
Br2 C13 C14 C23 176.4(2) . . . . ?
O1 C1 C2 C3 -1.0(6) . . . . ?
O1 C1 C2 C20 177.5(4) . . . . ?
O3 C11 C12 C13 -20.6(5) . . . . ?
O3 C11 C12 C25 157.4(3) . . . . ?
O4 C18 C19 C17 1.8(5) . . . . ?
O4 C18 C19 C20 -177.9(3) . . . . ?
N1 C1 C2 C3 179.3(3) . . . . ?
N1 C1 C2 C20 -2.2(5) . . . . ?
N1 C18 C19 C17 -178.8(3) . . . . ?
N1 C18 C19 C20 1.5(5) . . . . ?
N1 C28 C29 C30 163.6(4) . . . . ?
N2 C11 C12 C13 158.8(3) . . . . ?
N2 C11 C12 C25 -23.2(4) . . . . ?
N2 C33 C34 C35 -168.6(3) . . . . ?
N3 C14 C23 C22 4.9(5) . . . . ?
N3 C14 C23 C24 -179.8(3) . . . . ?
N3 C15 C16 C17 -144.2(3) . . . . ?
N3 C15 C16 C22 41.3(4) . . . . ?
N3 C15 C36 C37 29.7(4) . . . . ?
N3 C15 C36 C41 -155.3(3) . . . . ?
N3 C15 C42 C43 52.8(4) . . . . ?
N3 C15 C42 C47 -123.9(3) . . . . ?
C1 N1 C18 O4 -178.8(3) . . . . ?
C1 N1 C18 C19 1.7(5) . . . . ?
C1 N1 C28 C27 117.4(3) . . . . ?
C1 N1 C28 C27A 78(2) . . . . ?
C1 N1 C28 C29 -111.2(4) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C1 C2 C20 C19 5.3(5) . . . . ?
C1 C2 C20 C21 -176.0(3) . . . . ?
C2 C3 C4 Br1 178.0(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C2 C20 C21 C5 -1.6(5) . . . . ?
C2 C20 C21 C22 180.0(3) . . . . ?
C3 C2 C20 C19 -176.3(3) . . . . ?
C3 C2 C20 C21 2.5(5) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C3 C4 C5 C21 2.8(5) . . . . ?
C4 C5 C6 C7 -5.3(6) . . . . ?
C4 C5 C6 C24 174.9(3) . . . . ?
C4 C5 C21 C20 -1.0(5) . . . . ?
C4 C5 C21 C22 177.4(3) . . . . ?
C5 C6 C7 C8 179.5(3) . . . . ?
C5 C6 C24 C23 7.2(5) . . . . ?
C5 C6 C24 C25 -173.2(3) . . . . ?
C5 C21 C22 C16 -171.8(3) . . . . ?
C5 C21 C22 C23 8.6(5) . . . . ?
C6 C5 C21 C20 179.9(3) . . . . ?
C6 C5 C21 C22 -1.7(5) . . . . ?
C6 C7 C8 C9 -3.6(6) . . . . ?
C6 C24 C25 C9 -9.3(5) . . . . ?
C6 C24 C25 C12 170.5(3) . . . . ?
C7 C6 C24 C23 -172.6(3) . . . . ?
C7 C6 C24 C25 7.0(5) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
C7 C8 C9 C25 1.3(5) . . . . ?
C8 C9 C10 O2 -5.6(5) . . . . ?
C8 C9 C10 N2 172.6(3) . . . . ?
C8 C9 C25 C12 -174.8(3) . . . . ?
C8 C9 C25 C24 5.1(5) . . . . ?
C10 N2 C11 O3 -158.8(3) . . . . ?
C10 N2 C11 C12 21.8(5) . . . . ?
C10 N2 C33 C32 -141.0(3) . . . . ?
C10 N2 C33 C32A -98(2) . . . . ?
C10 N2 C33 C34 87.6(4) . . . . ?
C10 C9 C25 C12 8.4(5) . . . . ?
C10 C9 C25 C24 -171.7(3) . . . . ?
C11 N2 C10 O2 173.1(3) . . . . ?
C11 N2 C10 C9 -5.2(5) . . . . ?
C11 N2 C33 C32 46.3(4) . . . . ?
C11 N2 C33 C32A 89(2) . . . . ?
C11 N2 C33 C34 -85.1(4) . . . . ?
C11 C12 C13 Br2 -3.7(5) . . . . ?
C11 C12 C13 C14 179.6(3) . . . . ?
C11 C12 C25 C9 8.5(5) . . . . ?
C11 C12 C25 C24 -171.3(3) . . . . ?
C12 C13 C14 N3 176.6(3) . . . . ?
C12 C13 C14 C23 -6.6(5) . . . . ?
C13 C12 C25 C9 -173.3(3) . . . . ?
C13 C12 C25 C24 6.8(5) . . . . ?
C13 C14 C23 C22 -172.0(3) . . . . ?
C13 C14 C23 C24 3.3(5) . . . . ?
C14 N3 C15 C16 -50.7(4) . . . . ?
C14 N3 C15 C36 68.3(4) . . . . ?
C14 N3 C15 C42 -171.7(3) . . . . ?
C14 C23 C24 C6 -175.6(3) . . . . ?
C14 C23 C24 C25 4.8(5) . . . . ?
C15 N3 C14 C13 -153.8(3) . . . . ?
C15 N3 C14 C23 29.4(4) . . . . ?
C15 C16 C17 C19 -171.4(3) . . . . ?
C15 C16 C22 C21 166.9(3) . . . . ?
C15 C16 C22 C23 -13.5(4) . . . . ?
C15 C36 C37 C38 173.3(3) . . . . ?
C15 C36 C41 C40 -173.3(3) . . . . ?
C15 C42 C43 C44 -175.7(3) . . . . ?
C15 C42 C47 C46 175.3(3) . . . . ?
C16 C15 C36 C37 146.8(3) . . . . ?
C16 C15 C36 C41 -38.2(4) . . . . ?
C16 C15 C42 C43 -63.6(4) . . . . ?
C16 C15 C42 C47 119.6(3) . . . . ?
C16 C17 C19 C18 -177.2(3) . . . . ?
C16 C17 C19 C20 2.5(5) . . . . ?
C16 C22 C23 C14 -11.9(5) . . . . ?
C16 C22 C23 C24 172.8(3) . . . . ?
C17 C16 C22 C21 -7.7(5) . . . . ?
C17 C16 C22 C23 171.9(3) . . . . ?
C17 C19 C20 C2 175.4(3) . . . . ?
C17 C19 C20 C21 -3.3(5) . . . . ?
C18 N1 C1 O1 178.9(4) . . . . ?
C18 N1 C1 C2 -1.4(5) . . . . ?
C18 N1 C28 C27 -63.9(4) . . . . ?
C18 N1 C28 C27A -103(2) . . . . ?
C18 N1 C28 C29 67.5(4) . . . . ?
C18 C19 C20 C2 -4.9(5) . . . . ?
C18 C19 C20 C21 176.4(3) . . . . ?
C19 C20 C21 C5 177.1(3) . . . . ?
C19 C20 C21 C22 -1.3(5) . . . . ?
C20 C2 C3 C4 -0.8(5) . . . . ?
C20 C21 C22 C16 6.7(5) . . . . ?
C20 C21 C22 C23 -172.9(3) . . . . ?
C21 C5 C6 C7 173.7(3) . . . . ?
C21 C5 C6 C24 -6.1(4) . . . . ?
C21 C22 C23 C14 167.7(3) . . . . ?
C21 C22 C23 C24 -7.6(5) . . . . ?
C22 C16 C17 C19 2.9(5) . . . . ?
C22 C23 C24 C6 -0.4(5) . . . . ?
C22 C23 C24 C25 -180.0(3) . . . . ?
C23 C24 C25 C9 170.2(3) . . . . ?
C23 C24 C25 C12 -9.9(5) . . . . ?
C24 C6 C7 C8 -0.7(5) . . . . ?
C25 C9 C10 O2 171.1(3) . . . . ?
C25 C9 C10 N2 -10.6(5) . . . . ?
C25 C12 C13 Br2 178.3(2) . . . . ?
C25 C12 C13 C14 1.6(5) . . . . ?
C26 C27 C28 N1 -53.5(5) . . . . ?
C26 C27 C28 C29 177.4(4) . . . . ?
C26A C27A C28 N1 34(7) . . . . ?
C26A C27A C28 C29 -134(6) . . . . ?
C27 C28 C29 C30 -66.9(5) . . . . ?
C27A C28 C29 C30 -28(3) . . . . ?
C28 N1 C1 O1 -2.5(5) . . . . ?
C28 N1 C1 C2 177.2(3) . . . . ?
C28 N1 C18 O4 2.6(5) . . . . ?
C28 N1 C18 C19 -176.9(3) . . . . ?
C31 C32 C33 N2 48.5(6) . . . . ?
C31 C32 C33 C34 177.0(5) . . . . ?
C31A C32A C33 N2 -37(9) . . . . ?
C31A C32A C33 C34 136(9) . . . . ?
C32 C33 C34 C35 61.4(5) . . . . ?
C32A C33 C34 C35 19(3) . . . . ?
C33 N2 C10 O2 0.6(5) . . . . ?
C33 N2 C10 C9 -177.7(3) . . . . ?
C33 N2 C11 O3 13.4(5) . . . . ?
C33 N2 C11 C12 -166.0(3) . . . . ?
C36 C15 C16 C17 95.6(4) . . . . ?
C36 C15 C16 C22 -78.9(4) . . . . ?
C36 C15 C42 C43 173.6(3) . . . . ?
C36 C15 C42 C47 -3.1(4) . . . . ?
C36 C37 C38 C39 0.5(5) . . . . ?
C37 C36 C41 C40 1.9(5) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C39 C40 C41 C36 -0.5(6) . . . . ?
C41 C36 C37 C38 -1.9(5) . . . . ?
C42 C15 C16 C17 -27.5(4) . . . . ?
C42 C15 C16 C22 158.0(3) . . . . ?
C42 C15 C36 C37 -88.3(4) . . . . ?
C42 C15 C36 C41 86.7(3) . . . . ?
C42 C43 C44 C45 -0.4(6) . . . . ?
C43 C42 C47 C46 -1.5(5) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C44 C45 C46 C47 -0.3(6) . . . . ?
C45 C46 C47 C42 1.1(6) . . . . ?
C47 C42 C43 C44 1.2(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.232 0.005 0.834 24 1 ' '
2 0.768 -0.005 0.166 25 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
