# Supplementary Information (SI) for ChemComm.
# 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_PPSCZ
_database_code_depnum_ccdc_archive 'CCDC 2415312'
loop_
_audit_author_name
_audit_author_address
'Feiyang Li'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2025-01-08 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_audit_creation_date             2025-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            PPSCZ
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H117.844 Br0.156 N10'
_chemical_formula_sum            'C120 H117.84 Br0.16 N10'
_chemical_formula_weight         1712.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9922(4)
_cell_length_b                   10.9314(4)
_cell_length_c                   28.0249(9)
_cell_angle_alpha                81.537(2)
_cell_angle_beta                 84.208(3)
_cell_angle_gamma                88.326(3)
_cell_volume                     2710.58(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3087
_cell_measurement_temperature    223.0
_cell_measurement_theta_max      67.148
_cell_measurement_theta_min      4.089
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1325 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8578.
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    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             913
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34081
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.585
_diffrn_reflns_theta_min         4.089
_diffrn_ambient_temperature      223.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5932
_reflns_number_total             9925
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9925
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.014
_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)+(0.0866P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C26A \\sim C28 \\sim C28A \\sim C27 \\sim C27A \\sim C26: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(Br16)=1-FVAR(2)
 Sof(H16)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C60(H60), C8(H8), C24(H24), C49(H49), C30(H30), C23(H23), C46(H46),
 C59(H59), C57(H57), C7(H7), C00W(H00W), C34(H34), C47(H47), C31(H31), C41(H41),
  C33(H33), C20(H20), C21(H21), C10(H10), C40(H40), C38(H38), C5(H5)
4.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C14(H14A,H14B,H14C), C52(H52A,H52B,
 H52C), C4(H4A,H4B,H4C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C2(H2A,H2B,
 H2C), C64(H64A,H64B,H64C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C26A(H26D,H26E,H26F), C28A(H28D,H28E,H28F), C27A(H27D,H27E,H27F)
;
_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
N44 N 0.2741(2) 0.58413(16) 0.78889(6) 0.0413(4) Uani 1 1 d . . . . .
N14 N 0.5673(2) 0.77705(16) 0.75947(6) 0.0429(4) Uani 1 1 d . . . . .
N18 N 0.3698(2) 0.72868(17) 0.66418(6) 0.0446(4) Uani 1 1 d . . . . .
C56 C 0.2002(3) 0.56932(19) 0.87035(8) 0.0422(5) Uani 1 1 d . . . . .
C37 C 0.3364(3) 0.7782(2) 0.61675(7) 0.0435(5) Uani 1 1 d . . . . .
C29 C 0.5977(2) 0.72787(19) 0.80768(7) 0.0412(5) Uani 1 1 d . . . . .
C11 C 0.2771(2) 0.6534(2) 0.69977(7) 0.0421(5) Uani 1 1 d . . . . .
C50 C 0.3034(3) 0.46928(19) 0.86270(8) 0.0427(5) Uani 1 1 d . . . . .
C55 C 0.1869(2) 0.63928(19) 0.82439(8) 0.0424(5) Uani 1 1 d . . . . .
C12 C 0.3312(2) 0.65260(19) 0.74395(7) 0.0410(5) Uani 1 1 d . . . . .
C9 C 0.1524(3) 0.58491(19) 0.68724(8) 0.0434(5) Uani 1 1 d . . . . .
C17 C 0.4818(3) 0.7738(2) 0.68735(8) 0.0441(5) Uani 1 1 d . . . . .
C15 C 0.6596(3) 0.8513(2) 0.72357(8) 0.0446(5) Uani 1 1 d . . . . .
C16 C 0.6076(3) 0.8521(2) 0.67934(8) 0.0462(5) Uani 1 1 d . . . . .
H16 H 0.647273 0.895846 0.649582 0.055 Uiso 0.9219(14) 1 calc R U P A 1
C45 C 0.3507(2) 0.48354(19) 0.81287(7) 0.0418(5) Uani 1 1 d . . . . .
C48 C 0.4776(3) 0.2983(2) 0.87641(8) 0.0476(5) Uani 1 1 d . . . . .
C60 C 0.1066(3) 0.7490(2) 0.81964(8) 0.0469(5) Uani 1 1 d . . . . .
H60 H 0.094014 0.793658 0.788948 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1660(3) 0.5207(2) 0.64752(8) 0.0467(5) Uani 1 1 d . . . . .
H8 H 0.257649 0.520444 0.628167 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7853(3) 0.92006(19) 0.73540(8) 0.0444(5) Uani 1 1 d . . . . .
C24 C 0.7815(3) 0.9733(2) 0.77762(8) 0.0477(5) Uani 1 1 d . . . . .
H24 H 0.696590 0.963876 0.800242 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4597(3) 0.7290(2) 0.73601(7) 0.0436(5) Uani 1 1 d . . . . .
C49 C 0.3675(3) 0.3753(2) 0.89413(8) 0.0471(5) Uani 1 1 d . . . . .
H49 H 0.335498 0.364560 0.927438 0.057 Uiso 1 1 calc R U . . .
C58 C 0.0602(3) 0.7278(2) 0.90805(8) 0.0477(5) Uani 1 1 d . . . . .
C30 C 0.4978(3) 0.7491(2) 0.84661(8) 0.0502(6) Uani 1 1 d . . . . .
H30 H 0.415064 0.802457 0.841786 0.060 Uiso 1 1 calc R U . . .
C23 C 0.9018(3) 1.0404(2) 0.78676(9) 0.0506(6) Uani 1 1 d . . . . .
H23 H 0.896400 1.074965 0.815696 0.061 Uiso 1 1 calc R U . . .
C6 C -0.0910(3) 0.4534(2) 0.66372(8) 0.0487(5) Uani 1 1 d . . . . .
C46 C 0.4595(3) 0.4074(2) 0.79423(8) 0.0478(5) Uani 1 1 d . . . . .
H46 H 0.490548 0.417073 0.760864 0.057 Uiso 1 1 calc R U . . .
C59 C 0.0453(3) 0.7910(2) 0.86147(8) 0.0497(6) Uani 1 1 d . . . . .
H59 H -0.009335 0.865972 0.858592 0.060 Uiso 1 1 calc R U . . .
C57 C 0.1352(3) 0.6141(2) 0.91188(8) 0.0466(5) Uani 1 1 d . . . . .
H57 H 0.142102 0.567255 0.942545 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0464(3) 0.4572(2) 0.63618(8) 0.0492(5) Uani 1 1 d . . . . .
H7 H 0.058634 0.415501 0.608983 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6443(3) 0.6150(2) 0.89985(8) 0.0508(6) Uani 1 1 d . . . . .
C00W C 0.1917(3) 0.8127(2) 0.60724(9) 0.0534(6) Uani 1 1 d . . . . .
H00W H 0.113200 0.800700 0.632212 0.064 Uiso 1 1 calc R U . . .
C34 C 0.7229(3) 0.6549(2) 0.81521(8) 0.0525(6) Uani 1 1 d . . . . .
H34 H 0.792520 0.643439 0.788834 0.063 Uiso 1 1 calc R U . . .
C47 C 0.5217(3) 0.3157(2) 0.82637(9) 0.0515(6) Uani 1 1 d . . . . .
H47 H 0.596186 0.263321 0.814142 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5206(3) 0.6909(2) 0.89290(8) 0.0538(6) Uani 1 1 d . . . . .
H31 H 0.451999 0.703232 0.919425 0.065 Uiso 1 1 calc R U . . .
C51 C 0.5532(3) 0.1952(2) 0.90911(9) 0.0580(6) Uani 1 1 d . . . . .
C22 C 1.0296(3) 1.0581(2) 0.75458(9) 0.0515(6) Uani 1 1 d . . . . .
C61 C 0.0090(3) 0.7903(2) 0.95256(9) 0.0544(6) Uani 1 1 d . . . . .
C41 C 0.4525(3) 0.7955(2) 0.57982(8) 0.0543(6) Uani 1 1 d . . . . .
H41 H 0.550763 0.771841 0.586151 0.065 Uiso 1 1 calc R U . . .
C33 C 0.7467(3) 0.5985(2) 0.86117(9) 0.0575(6) Uani 1 1 d . . . . .
H33 H 0.832553 0.548937 0.866146 0.069 Uiso 1 1 calc R U . . .
C20 C 0.9127(3) 0.9387(2) 0.70259(9) 0.0554(6) Uani 1 1 d . . . . .
H20 H 0.917639 0.905862 0.673302 0.067 Uiso 1 1 calc R U . . .
C39 C 0.2770(3) 0.8829(2) 0.52439(9) 0.0579(6) Uani 1 1 d . . . . .
N36 N 0.6798(4) 0.4992(3) 0.98520(9) 0.0883(8) Uani 1 1 d . . . . .
C3 C -0.2255(3) 0.3821(2) 0.65373(9) 0.0561(6) Uani 1 1 d . . . . .
C21 C 1.0319(3) 1.0049(2) 0.71250(10) 0.0599(7) Uani 1 1 d . . . . .
H21 H 1.117133 1.014131 0.690010 0.072 Uiso 1 1 calc R U . . .
C10 C 0.0159(3) 0.5814(2) 0.71511(9) 0.0577(6) Uani 1 1 d . . . . .
H10 H 0.003585 0.623278 0.742264 0.069 Uiso 1 1 calc R U . . .
C40 C 0.4224(3) 0.8479(3) 0.53366(9) 0.0618(7) Uani 1 1 d . . . . .
H40 H 0.500486 0.859739 0.508535 0.074 Uiso 1 1 calc R U . . .
C38 C 0.1626(3) 0.8647(3) 0.56114(10) 0.0617(7) Uani 1 1 d . . . . .
H38 H 0.064271 0.887807 0.554781 0.074 Uiso 1 1 calc R U . . .
C5 C -0.1026(3) 0.5171(3) 0.70351(10) 0.0629(7) Uani 1 1 d . . . . .
H5 H -0.193905 0.516353 0.723119 0.076 Uiso 1 1 calc R U . . .
C35 C 0.6639(3) 0.5510(3) 0.94731(10) 0.0645(7) Uani 1 1 d . . . . .
N43 N 0.2191(4) 0.9898(3) 0.43979(10) 0.0983(9) Uani 1 1 d . . . . .
C62 C -0.1384(3) 0.8604(3) 0.94676(10) 0.0697(8) Uani 1 1 d . . . . .
H62A H -0.126624 0.923728 0.918556 0.105 Uiso 1 1 calc R U . . .
H62B H -0.167403 0.898879 0.975429 0.105 Uiso 1 1 calc R U . . .
H62C H -0.215093 0.803393 0.942589 0.105 Uiso 1 1 calc R U . . .
C25 C 1.1640(3) 1.1304(2) 0.76492(11) 0.0633(7) Uani 1 1 d . . . . .
C42 C 0.2461(4) 0.9410(3) 0.47700(10) 0.0727(8) Uani 1 1 d . . . . .
C63 C -0.0100(4) 0.6988(3) 0.99899(9) 0.0794(9) Uani 1 1 d . . . . .
H63A H -0.085354 0.639156 0.996282 0.119 Uiso 1 1 calc R U . . .
H63B H -0.041031 0.742732 1.026064 0.119 Uiso 1 1 calc R U . . .
H63C H 0.084279 0.656031 1.004298 0.119 Uiso 1 1 calc R U . . .
C14 C -0.3579(3) 0.4711(3) 0.64638(12) 0.0741(8) Uani 1 1 d . . . . .
H14A H -0.445834 0.424776 0.643109 0.111 Uiso 1 1 calc R U . . .
H14B H -0.335381 0.529932 0.617257 0.111 Uiso 1 1 calc R U . . .
H14C H -0.376733 0.514989 0.674089 0.111 Uiso 1 1 calc R U . . .
C52 C 0.4962(4) 0.1910(3) 0.96248(10) 0.0770(9) Uani 1 1 d . . . . .
H52A H 0.512210 0.270344 0.972590 0.116 Uiso 1 1 calc R U . . .
H52B H 0.550015 0.126885 0.981849 0.116 Uiso 1 1 calc R U . . .
H52C H 0.390308 0.173114 0.966935 0.116 Uiso 1 1 calc R U . . .
C4 C -0.2677(3) 0.2828(3) 0.69674(11) 0.0724(8) Uani 1 1 d . . . . .
H4A H -0.290553 0.321174 0.725747 0.109 Uiso 1 1 calc R U . . .
H4B H -0.184740 0.224863 0.701211 0.109 Uiso 1 1 calc R U . . .
H4C H -0.354591 0.239140 0.690623 0.109 Uiso 1 1 calc R U . . .
C54 C 0.7217(3) 0.2169(3) 0.90405(12) 0.0759(8) Uani 1 1 d . . . . .
H54A H 0.761311 0.216892 0.870555 0.114 Uiso 1 1 calc R U . . .
H54B H 0.769906 0.151437 0.924546 0.114 Uiso 1 1 calc R U . . .
H54C H 0.740588 0.296009 0.913855 0.114 Uiso 1 1 calc R U . . .
C53 C 0.5232(4) 0.0696(2) 0.89418(12) 0.0765(8) Uani 1 1 d . . . . .
H53A H 0.416357 0.055643 0.897623 0.115 Uiso 1 1 calc R U . . .
H53B H 0.571874 0.004679 0.914797 0.115 Uiso 1 1 calc R U . . .
H53C H 0.562359 0.068865 0.860682 0.115 Uiso 1 1 calc R U . . .
C2 C -0.1914(4) 0.3174(3) 0.60896(12) 0.0814(9) Uani 1 1 d . . . . .
H2A H -0.279644 0.274680 0.603361 0.122 Uiso 1 1 calc R U . . .
H2B H -0.110121 0.258156 0.614167 0.122 Uiso 1 1 calc R U . . .
H2C H -0.162799 0.378340 0.580963 0.122 Uiso 1 1 calc R U . . .
C64 C 0.1299(4) 0.8836(3) 0.95691(13) 0.0917(11) Uani 1 1 d . . . . .
H64A H 0.225172 0.840633 0.959876 0.138 Uiso 1 1 calc R U . . .
H64B H 0.103005 0.923367 0.985373 0.138 Uiso 1 1 calc R U . . .
H64C H 0.137675 0.945543 0.928240 0.138 Uiso 1 1 calc R U . . .
C26 C 1.1901(6) 1.2406(4) 0.72672(17) 0.0850(15) Uani 0.807(5) 1 d . U P B 1
H26A H 1.103833 1.295885 0.727874 0.128 Uiso 0.807(5) 1 calc R U P B 1
H26B H 1.205305 1.213740 0.695086 0.128 Uiso 0.807(5) 1 calc R U P B 1
H26C H 1.277955 1.283625 0.732443 0.128 Uiso 0.807(5) 1 calc R U P B 1
C27 C 1.3033(5) 1.0465(4) 0.7659(2) 0.1036(19) Uani 0.807(5) 1 d . U P B 1
H27A H 1.387560 1.092298 0.772720 0.155 Uiso 0.807(5) 1 calc R U P B 1
H27B H 1.325149 1.018344 0.734635 0.155 Uiso 0.807(5) 1 calc R U P B 1
H27C H 1.285525 0.975681 0.790880 0.155 Uiso 0.807(5) 1 calc R U P B 1
C28 C 1.1373(6) 1.1778(6) 0.81452(18) 0.1054(19) Uani 0.807(5) 1 d . U P B 1
H28A H 1.114506 1.108562 0.839871 0.158 Uiso 0.807(5) 1 calc R U P B 1
H28B H 1.054208 1.236393 0.814004 0.158 Uiso 0.807(5) 1 calc R U P B 1
H28C H 1.226591 1.218107 0.820785 0.158 Uiso 0.807(5) 1 calc R U P B 1
C26A C 1.099(2) 1.2629(15) 0.7721(7) 0.084(5) Uani 0.193(5) 1 d . U P B 2
H26D H 1.038292 1.257839 0.802836 0.126 Uiso 0.193(5) 1 calc R U P B 2
H26E H 1.038969 1.293474 0.745946 0.126 Uiso 0.193(5) 1 calc R U P B 2
H26F H 1.181320 1.318907 0.771820 0.126 Uiso 0.193(5) 1 calc R U P B 2
C28A C 1.220(3) 1.080(2) 0.8080(10) 0.112(5) Uani 0.193(5) 1 d . U P B 2
H28D H 1.304383 1.128165 0.813261 0.167 Uiso 0.193(5) 1 calc R U P B 2
H28E H 1.251816 0.995389 0.806343 0.167 Uiso 0.193(5) 1 calc R U P B 2
H28F H 1.142471 1.082284 0.834669 0.167 Uiso 0.193(5) 1 calc R U P B 2
C27A C 1.273(3) 1.165(2) 0.7182(9) 0.109(5) Uani 0.193(5) 1 d . U P B 2
H27D H 1.351424 1.216909 0.725176 0.164 Uiso 0.193(5) 1 calc R U P B 2
H27E H 1.218095 1.209797 0.692859 0.164 Uiso 0.193(5) 1 calc R U P B 2
H27F H 1.316643 1.090357 0.707651 0.164 Uiso 0.193(5) 1 calc R U P B 2
Br16 Br 0.6836(6) 0.9429(5) 0.62826(15) 0.086(2) Uani 0.0781(14) 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
N44 C55 1.400(3) . ?
N44 C12 1.423(3) . ?
N44 C45 1.403(3) . ?
N14 C29 1.429(3) . ?
N14 C15 1.411(3) . ?
N14 C13 1.380(3) . ?
N18 C37 1.417(3) . ?
N18 C11 1.413(3) . ?
N18 C17 1.391(3) . ?
C56 C50 1.440(3) . ?
C56 C55 1.412(3) . ?
C56 C57 1.396(3) . ?
C37 C00W 1.385(3) . ?
C37 C41 1.390(3) . ?
C29 C30 1.384(3) . ?
C29 C34 1.376(3) . ?
C11 C12 1.374(3) . ?
C11 C9 1.465(3) . ?
C50 C45 1.405(3) . ?
C50 C49 1.402(3) . ?
C55 C60 1.378(3) . ?
C12 C13 1.425(3) . ?
C9 C8 1.395(3) . ?
C9 C10 1.385(3) . ?
C17 C16 1.418(3) . ?
C17 C13 1.376(3) . ?
C15 C16 1.367(3) . ?
C15 C19 1.466(3) . ?
C16 H16 0.9400 . ?
C16 Br16 1.710(4) . ?
C45 C46 1.379(3) . ?
C48 C49 1.382(3) . ?
C48 C47 1.405(3) . ?
C48 C51 1.532(3) . ?
C60 H60 0.9400 . ?
C60 C59 1.379(3) . ?
C8 H8 0.9400 . ?
C8 C7 1.384(3) . ?
C19 C24 1.391(3) . ?
C19 C20 1.395(3) . ?
C24 H24 0.9400 . ?
C24 C23 1.390(3) . ?
C49 H49 0.9400 . ?
C58 C59 1.402(3) . ?
C58 C57 1.392(3) . ?
C58 C61 1.533(3) . ?
C30 H30 0.9400 . ?
C30 C31 1.391(3) . ?
C23 H23 0.9400 . ?
C23 C22 1.387(3) . ?
C6 C7 1.387(3) . ?
C6 C3 1.528(3) . ?
C6 C5 1.393(3) . ?
C46 H46 0.9400 . ?
C46 C47 1.389(3) . ?
C59 H59 0.9400 . ?
C57 H57 0.9400 . ?
C7 H7 0.9400 . ?
C32 C31 1.380(4) . ?
C32 C33 1.379(4) . ?
C32 C35 1.434(4) . ?
C00W H00W 0.9400 . ?
C00W C38 1.380(4) . ?
C34 H34 0.9400 . ?
C34 C33 1.378(3) . ?
C47 H47 0.9400 . ?
C31 H31 0.9400 . ?
C51 C52 1.526(4) . ?
C51 C54 1.530(4) . ?
C51 C53 1.532(4) . ?
C22 C21 1.388(4) . ?
C22 C25 1.538(3) . ?
C61 C62 1.523(4) . ?
C61 C63 1.518(4) . ?
C61 C64 1.537(4) . ?
C41 H41 0.9400 . ?
C41 C40 1.385(3) . ?
C33 H33 0.9400 . ?
C20 H20 0.9400 . ?
C20 C21 1.383(4) . ?
C39 C40 1.391(4) . ?
C39 C38 1.377(4) . ?
C39 C42 1.436(4) . ?
N36 C35 1.148(3) . ?
C3 C14 1.526(4) . ?
C3 C4 1.524(4) . ?
C3 C2 1.530(4) . ?
C21 H21 0.9400 . ?
C10 H10 0.9400 . ?
C10 C5 1.385(4) . ?
C40 H40 0.9400 . ?
C38 H38 0.9400 . ?
C5 H5 0.9400 . ?
N43 C42 1.145(4) . ?
N43 Br16 2.057(5) 2_676 ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C25 C26 1.496(5) . ?
C25 C27 1.531(5) . ?
C25 C28 1.548(5) . ?
C25 C26A 1.577(18) . ?
C25 C28A 1.39(2) . ?
C25 C27A 1.56(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C26A H26D 0.9700 . ?
C26A H26E 0.9700 . ?
C26A H26F 0.9700 . ?
C28A H28D 0.9700 . ?
C28A H28E 0.9700 . ?
C28A H28F 0.9700 . ?
C27A H27D 0.9700 . ?
C27A H27E 0.9700 . ?
C27A H27F 0.9700 . ?

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
C55 N44 C12 122.27(17) . . ?
C55 N44 C45 107.26(16) . . ?
C45 N44 C12 123.16(18) . . ?
C15 N14 C29 128.26(18) . . ?
C13 N14 C29 122.61(17) . . ?
C13 N14 C15 106.77(17) . . ?
C11 N18 C37 126.97(19) . . ?
C17 N18 C37 123.45(17) . . ?
C17 N18 C11 107.57(17) . . ?
C55 C56 C50 106.63(18) . . ?
C57 C56 C50 133.2(2) . . ?
C57 C56 C55 119.5(2) . . ?
C00W C37 N18 121.1(2) . . ?
C00W C37 C41 120.1(2) . . ?
C41 C37 N18 118.8(2) . . ?
C30 C29 N14 119.9(2) . . ?
C34 C29 N14 119.95(19) . . ?
C34 C29 C30 120.1(2) . . ?
N18 C11 C9 121.91(18) . . ?
C12 C11 N18 108.58(18) . . ?
C12 C11 C9 129.39(19) . . ?
C45 C50 C56 107.08(19) . . ?
C49 C50 C56 133.3(2) . . ?
C49 C50 C45 119.4(2) . . ?
N44 C55 C56 109.45(18) . . ?
C60 C55 N44 129.16(19) . . ?
C60 C55 C56 121.2(2) . . ?
N44 C12 C13 126.25(19) . . ?
C11 C12 N44 126.56(19) . . ?
C11 C12 C13 107.13(18) . . ?
C8 C9 C11 121.9(2) . . ?
C10 C9 C11 120.5(2) . . ?
C10 C9 C8 117.6(2) . . ?
N18 C17 C16 142.9(2) . . ?
C13 C17 N18 108.39(18) . . ?
C13 C17 C16 108.6(2) . . ?
N14 C15 C19 122.16(19) . . ?
C16 C15 N14 109.66(19) . . ?
C16 C15 C19 128.09(19) . . ?
C17 C16 H16 126.9 . . ?
C17 C16 Br16 131.3(2) . . ?
C15 C16 C17 106.23(19) . . ?
C15 C16 H16 126.9 . . ?
C15 C16 Br16 122.3(2) . . ?
N44 C45 C50 109.38(18) . . ?
C46 C45 N44 129.22(19) . . ?
C46 C45 C50 121.4(2) . . ?
C49 C48 C47 118.4(2) . . ?
C49 C48 C51 122.6(2) . . ?
C47 C48 C51 118.9(2) . . ?
C55 C60 H60 121.1 . . ?
C55 C60 C59 117.7(2) . . ?
C59 C60 H60 121.1 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 H8 119.5 . . ?
C24 C19 C15 122.8(2) . . ?
C24 C19 C20 117.4(2) . . ?
C20 C19 C15 119.8(2) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
N14 C13 C12 142.96(19) . . ?
C17 C13 N14 108.68(18) . . ?
C17 C13 C12 108.33(19) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.4(2) . . ?
C48 C49 H49 119.8 . . ?
C59 C58 C61 119.8(2) . . ?
C57 C58 C59 117.9(2) . . ?
C57 C58 C61 122.1(2) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(2) . . ?
C31 C30 H30 120.2 . . ?
C24 C23 H23 118.9 . . ?
C22 C23 C24 122.1(2) . . ?
C22 C23 H23 118.9 . . ?
C7 C6 C3 124.3(2) . . ?
C7 C6 C5 116.4(2) . . ?
C5 C6 C3 119.2(2) . . ?
C45 C46 H46 121.1 . . ?
C45 C46 C47 117.8(2) . . ?
C47 C46 H46 121.1 . . ?
C60 C59 C58 123.4(2) . . ?
C60 C59 H59 118.3 . . ?
C58 C59 H59 118.3 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C31 C32 C35 119.6(2) . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 C35 120.1(2) . . ?
C37 C00W H00W 120.0 . . ?
C38 C00W C37 120.0(2) . . ?
C38 C00W H00W 120.0 . . ?
C29 C34 H34 119.8 . . ?
C29 C34 C33 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C48 C47 H47 118.7 . . ?
C46 C47 C48 122.6(2) . . ?
C46 C47 H47 118.7 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C52 C51 C48 112.4(2) . . ?
C52 C51 C54 107.8(3) . . ?
C52 C51 C53 108.0(2) . . ?
C54 C51 C48 109.3(2) . . ?
C54 C51 C53 109.5(2) . . ?
C53 C51 C48 109.7(2) . . ?
C23 C22 C21 116.6(2) . . ?
C23 C22 C25 122.3(2) . . ?
C21 C22 C25 121.1(2) . . ?
C58 C61 C64 107.0(2) . . ?
C62 C61 C58 111.6(2) . . ?
C62 C61 C64 108.4(2) . . ?
C63 C61 C58 112.6(2) . . ?
C63 C61 C62 108.1(2) . . ?
C63 C61 C64 109.2(3) . . ?
C37 C41 H41 120.2 . . ?
C40 C41 C37 119.5(2) . . ?
C40 C41 H41 120.2 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C40 C39 C42 120.3(3) . . ?
C38 C39 C40 119.9(2) . . ?
C38 C39 C42 119.8(3) . . ?
C6 C3 C2 111.8(2) . . ?
C14 C3 C6 109.4(2) . . ?
C14 C3 C2 109.4(2) . . ?
C4 C3 C6 109.7(2) . . ?
C4 C3 C14 109.0(2) . . ?
C4 C3 C2 107.5(2) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 C22 122.1(2) . . ?
C20 C21 H21 119.0 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C5 120.9(2) . . ?
C5 C10 H10 119.5 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C00W C38 H38 119.8 . . ?
C39 C38 C00W 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C6 C5 H5 118.9 . . ?
C10 C5 C6 122.1(2) . . ?
C10 C5 H5 118.9 . . ?
N36 C35 C32 179.6(3) . . ?
C42 N43 Br16 142.5(3) . 2_676 ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C22 C25 C28 111.7(3) . . ?
C22 C25 C26A 105.1(6) . . ?
C22 C25 C27A 111.4(8) . . ?
C26 C25 C22 109.7(2) . . ?
C26 C25 C27 110.1(4) . . ?
C26 C25 C28 107.6(3) . . ?
C27 C25 C22 109.8(2) . . ?
C27 C25 C28 107.8(4) . . ?
C28A C25 C22 111.9(8) . . ?
C28A C25 C26A 106.8(15) . . ?
C28A C25 C27A 120.0(15) . . ?
C27A C25 C26A 99.8(12) . . ?
N43 C42 C39 178.1(4) . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C16 Br16 N43 165.5(3) . 2_676 ?

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
N44 C55 C60 C59 -171.7(2) . . . . ?
N44 C12 C13 N14 -5.5(5) . . . . ?
N44 C12 C13 C17 177.0(2) . . . . ?
N44 C45 C46 C47 177.9(2) . . . . ?
N14 C29 C30 C31 173.7(2) . . . . ?
N14 C29 C34 C33 -174.5(2) . . . . ?
N14 C15 C16 C17 -1.6(3) . . . . ?
N14 C15 C16 Br16 174.6(3) . . . . ?
N14 C15 C19 C24 -35.3(3) . . . . ?
N14 C15 C19 C20 147.5(2) . . . . ?
N18 C37 C00W C38 177.7(2) . . . . ?
N18 C37 C41 C40 -177.7(2) . . . . ?
N18 C11 C12 N44 -177.2(2) . . . . ?
N18 C11 C12 C13 0.2(3) . . . . ?
N18 C11 C9 C8 43.3(3) . . . . ?
N18 C11 C9 C10 -137.1(2) . . . . ?
N18 C17 C16 C15 177.9(3) . . . . ?
N18 C17 C16 Br16 2.2(6) . . . . ?
N18 C17 C13 N14 -177.85(19) . . . . ?
N18 C17 C13 C12 0.6(3) . . . . ?
C56 C50 C45 N44 -3.6(2) . . . . ?
C56 C50 C45 C46 174.9(2) . . . . ?
C56 C50 C49 C48 -172.9(2) . . . . ?
C56 C55 C60 C59 2.9(3) . . . . ?
C37 N18 C11 C12 -164.0(2) . . . . ?
C37 N18 C11 C9 19.6(3) . . . . ?
C37 N18 C17 C16 -12.7(5) . . . . ?
C37 N18 C17 C13 164.4(2) . . . . ?
C37 C00W C38 C39 -0.2(4) . . . . ?
C37 C41 C40 C39 0.1(4) . . . . ?
C29 N14 C15 C16 164.4(2) . . . . ?
C29 N14 C15 C19 -18.8(3) . . . . ?
C29 N14 C13 C12 17.4(5) . . . . ?
C29 N14 C13 C17 -165.1(2) . . . . ?
C29 C30 C31 C32 1.5(4) . . . . ?
C29 C34 C33 C32 0.2(4) . . . . ?
C11 N18 C37 C00W 33.5(3) . . . . ?
C11 N18 C37 C41 -148.5(2) . . . . ?
C11 N18 C17 C16 -177.6(3) . . . . ?
C11 N18 C17 C13 -0.4(3) . . . . ?
C11 C12 C13 N14 177.0(3) . . . . ?
C11 C12 C13 C17 -0.5(3) . . . . ?
C11 C9 C8 C7 -179.6(2) . . . . ?
C11 C9 C10 C5 179.9(2) . . . . ?
C50 C56 C55 N44 1.7(2) . . . . ?
C50 C56 C55 C60 -173.8(2) . . . . ?
C50 C56 C57 C58 167.8(2) . . . . ?
C50 C45 C46 C47 -0.2(3) . . . . ?
C55 N44 C12 C11 -103.3(3) . . . . ?
C55 N44 C12 C13 79.7(3) . . . . ?
C55 N44 C45 C50 4.6(2) . . . . ?
C55 N44 C45 C46 -173.7(2) . . . . ?
C55 C56 C50 C45 1.1(2) . . . . ?
C55 C56 C50 C49 175.4(2) . . . . ?
C55 C56 C57 C58 -1.2(3) . . . . ?
C55 C60 C59 C58 -0.3(4) . . . . ?
C12 N44 C55 C56 -154.78(19) . . . . ?
C12 N44 C55 C60 20.3(3) . . . . ?
C12 N44 C45 C50 155.18(19) . . . . ?
C12 N44 C45 C46 -23.1(3) . . . . ?
C12 C11 C9 C8 -132.3(3) . . . . ?
C12 C11 C9 C10 47.3(4) . . . . ?
C9 C11 C12 N44 -1.2(4) . . . . ?
C9 C11 C12 C13 176.3(2) . . . . ?
C9 C8 C7 C6 -0.7(4) . . . . ?
C9 C10 C5 C6 0.0(4) . . . . ?
C17 N18 C37 C00W -128.3(2) . . . . ?
C17 N18 C37 C41 49.7(3) . . . . ?
C17 N18 C11 C12 0.1(3) . . . . ?
C17 N18 C11 C9 -176.3(2) . . . . ?
C17 C16 Br16 N43 -60.0(15) . . . 2_676 ?
C15 N14 C29 C30 126.4(2) . . . . ?
C15 N14 C29 C34 -56.5(3) . . . . ?
C15 N14 C13 C12 -178.8(3) . . . . ?
C15 N14 C13 C17 -1.3(3) . . . . ?
C15 C16 Br16 N43 124.9(12) . . . 2_676 ?
C15 C19 C24 C23 -178.3(2) . . . . ?
C15 C19 C20 C21 179.0(2) . . . . ?
C16 C17 C13 N14 0.3(3) . . . . ?
C16 C17 C13 C12 178.7(2) . . . . ?
C16 C15 C19 C24 140.8(3) . . . . ?
C16 C15 C19 C20 -36.3(4) . . . . ?
C45 N44 C55 C56 -3.9(2) . . . . ?
C45 N44 C55 C60 171.2(2) . . . . ?
C45 N44 C12 C11 110.4(3) . . . . ?
C45 N44 C12 C13 -66.6(3) . . . . ?
C45 C50 C49 C48 0.8(3) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
C8 C9 C10 C5 -0.5(4) . . . . ?
C19 C15 C16 C17 -178.1(2) . . . . ?
C19 C15 C16 Br16 -2.0(4) . . . . ?
C19 C24 C23 C22 0.4(4) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C24 C19 C20 C21 1.7(4) . . . . ?
C24 C23 C22 C21 -0.1(4) . . . . ?
C24 C23 C22 C25 -179.0(2) . . . . ?
C13 N14 C29 C30 -73.4(3) . . . . ?
C13 N14 C29 C34 103.7(3) . . . . ?
C13 N14 C15 C16 1.8(3) . . . . ?
C13 N14 C15 C19 178.6(2) . . . . ?
C13 C17 C16 C15 0.8(3) . . . . ?
C13 C17 C16 Br16 -174.9(3) . . . . ?
C49 C50 C45 N44 -178.8(2) . . . . ?
C49 C50 C45 C46 -0.3(3) . . . . ?
C49 C48 C47 C46 0.3(4) . . . . ?
C49 C48 C51 C52 -1.7(4) . . . . ?
C49 C48 C51 C54 -121.4(3) . . . . ?
C49 C48 C51 C53 118.5(3) . . . . ?
C30 C29 C34 C33 2.6(3) . . . . ?
C23 C22 C21 C20 0.7(4) . . . . ?
C23 C22 C25 C26 -118.9(3) . . . . ?
C23 C22 C25 C27 119.9(4) . . . . ?
C23 C22 C25 C28 0.4(4) . . . . ?
C23 C22 C25 C26A -58.3(8) . . . . ?
C23 C22 C25 C28A 57.2(16) . . . . ?
C23 C22 C25 C27A -165.4(12) . . . . ?
C59 C58 C57 C56 3.6(4) . . . . ?
C59 C58 C61 C62 41.3(3) . . . . ?
C59 C58 C61 C63 163.1(3) . . . . ?
C59 C58 C61 C64 -77.0(3) . . . . ?
C57 C56 C50 C45 -168.9(2) . . . . ?
C57 C56 C50 C49 5.4(5) . . . . ?
C57 C56 C55 N44 173.3(2) . . . . ?
C57 C56 C55 C60 -2.2(3) . . . . ?
C57 C58 C59 C60 -3.0(4) . . . . ?
C57 C58 C61 C62 -145.1(3) . . . . ?
C57 C58 C61 C63 -23.4(4) . . . . ?
C57 C58 C61 C64 96.5(3) . . . . ?
C7 C6 C3 C14 -122.5(3) . . . . ?
C7 C6 C3 C4 118.0(3) . . . . ?
C7 C6 C3 C2 -1.1(4) . . . . ?
C7 C6 C5 C10 0.2(4) . . . . ?
C00W C37 C41 C40 0.3(4) . . . . ?
C34 C29 C30 C31 -3.4(3) . . . . ?
C47 C48 C49 C50 -0.8(3) . . . . ?
C47 C48 C51 C52 178.3(2) . . . . ?
C47 C48 C51 C54 58.6(3) . . . . ?
C47 C48 C51 C53 -61.5(3) . . . . ?
C31 C32 C33 C34 -2.1(4) . . . . ?
C51 C48 C49 C50 179.2(2) . . . . ?
C51 C48 C47 C46 -179.7(2) . . . . ?
C61 C58 C59 C60 170.8(2) . . . . ?
C61 C58 C57 C56 -170.0(2) . . . . ?
C41 C37 C00W C38 -0.2(4) . . . . ?
C33 C32 C31 C30 1.2(4) . . . . ?
C20 C19 C24 C23 -1.2(3) . . . . ?
C3 C6 C7 C8 -178.3(2) . . . . ?
C3 C6 C5 C10 178.7(3) . . . . ?
C21 C22 C25 C26 62.3(4) . . . . ?
C21 C22 C25 C27 -58.9(4) . . . . ?
C21 C22 C25 C28 -178.4(3) . . . . ?
C21 C22 C25 C26A 122.9(8) . . . . ?
C21 C22 C25 C28A -121.5(16) . . . . ?
C21 C22 C25 C27A 15.9(12) . . . . ?
C10 C9 C8 C7 0.8(4) . . . . ?
C40 C39 C38 C00W 0.5(4) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C5 C6 C7 C8 0.1(4) . . . . ?
C5 C6 C3 C14 59.2(3) . . . . ?
C5 C6 C3 C4 -60.4(3) . . . . ?
C5 C6 C3 C2 -179.5(3) . . . . ?
C35 C32 C31 C30 -177.3(2) . . . . ?
C35 C32 C33 C34 176.5(2) . . . . ?
C25 C22 C21 C20 179.6(2) . . . . ?
C42 C39 C40 C41 177.9(3) . . . . ?
C42 C39 C38 C00W -177.9(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.368 -0.500 0.500 410.3 100.6 '2 C7H8'
2 0.007 0.346 0.889 9.8 0.0 ?
3 -0.007 0.654 0.111 9.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
