# 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_vp27
_database_code_depnum_ccdc_archive 'CCDC 1989803'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2020-03-11 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H58 Br2 N6 S, 0.5(C2 H3 N)'
_chemical_formula_sum            'C66 H59.50 Br2 N6.50 S'
_chemical_formula_weight         1135.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '

loop_
_symmetry_equiv_pos_as_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                   34.2284(8)
_cell_length_b                   10.3255(3)
_cell_length_c                   32.7708(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8602(10)
_cell_angle_gamma                90.00
_cell_volume                     11499.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3047
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4696
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14704
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.1
_diffrn_reflns_theta_max         27.5
_reflns_number_total             9268
_reflns_number_gt                5335
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1012P)²+6.2782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9268
_refine_ls_number_parameters     674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.1971
_refine_ls_wR_factor_gt          0.1618
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br74 Br 0.79230(2) 0.32698(7) 0.54646(2) 0.0464(2) Uani 1 1 d . . .
S66 S 0.93381(4) 0.46310(15) 0.49161(5) 0.0336(4) Uani 1 1 d . . .
N1 N 0.77535(12) 0.6463(4) 0.16940(14) 0.0215(11) Uani 1 1 d . . .
C2 C 0.81262(14) 0.6758(5) 0.18047(17) 0.0191(12) Uani 1 1 d . . .
C13 C 0.84484(15) 0.9308(5) 0.11758(17) 0.0210(13) Uani 1 1 d . . .
C30 C 0.83309(15) 0.5313(5) 0.28801(17) 0.0208(13) Uani 1 1 d . . .
N7 N 0.83109(12) 0.7474(4) 0.15241(15) 0.0245(11) Uani 1 1 d . . .
N38 N 0.71603(11) 0.5623(4) 0.18566(14) 0.0182(10) Uani 1 1 d . . .
C4 C 0.81416(14) 0.5634(5) 0.24589(17) 0.0185(12) Uani 1 1 d . . .
C36 C 0.75737(15) 0.4158(6) 0.25062(18) 0.0225(13) Uani 1 1 d . . .
C5 C 0.77625(14) 0.5202(5) 0.23101(17) 0.0184(12) Uani 1 1 d . . .
C48 C 0.65798(15) 0.6194(5) 0.27382(18) 0.0265(14) Uani 1 1 d . . .
H48 H 0.6606 0.6388 0.3017 0.032 Uiso 1 1 calc R . .
C69 C 0.82160(17) 0.3702(6) 0.50306(19) 0.0304(15) Uani 1 1 d . . .
C14 C 0.87931(15) 0.8466(5) 0.12188(17) 0.0228(13) Uani 1 1 d . . .
C8 C 0.81557(15) 0.8688(5) 0.13635(17) 0.0229(13) Uani 1 1 d . . .
C46 C 0.61651(15) 0.5744(5) 0.21172(19) 0.0278(14) Uani 1 1 d . . .
H46 H 0.5907 0.5746 0.1977 0.033 Uiso 1 1 d R . .
C64 C 0.98932(16) 0.3434(5) 0.45128(19) 0.0283(14) Uani 1 1 d . . .
H64 H 1.0041 0.3354 0.4769 0.034 Uiso 1 1 calc R . .
C28 C 0.86992(16) 0.7014(6) 0.23407(18) 0.0294(14) Uani 1 1 d . . .
C40 C 0.70894(15) 0.5481(5) 0.10795(18) 0.0272(14) Uani 1 1 d . . .
H40 H 0.7355 0.5591 0.1055 0.033 Uiso 1 1 calc R . .
C45 C 0.65011(15) 0.5542(5) 0.19209(17) 0.0202(13) Uani 1 1 d . . .
N59 N 0.88965(12) 0.4518(4) 0.40687(14) 0.0254(11) Uani 1 1 d . . .
C12 C 0.83803(17) 1.0533(5) 0.10085(18) 0.0280(14) Uani 1 1 d . . .
H12 H 0.8575 1.0945 0.0881 0.034 Uiso 1 1 calc R . .
N29 N 0.89990(15) 0.7447(5) 0.24609(18) 0.0498(16) Uani 1 1 d . . .
C51 C 0.61231(17) 0.4751(6) 0.03753(19) 0.0313(15) Uani 1 1 d . . .
C49 C 0.69174(15) 0.5999(5) 0.25559(17) 0.0229(13) Uani 1 1 d . . .
H49 H 0.7155 0.6126 0.2748 0.027 Uiso 1 1 d R . .
C47 C 0.61999(16) 0.6117(6) 0.25282(19) 0.0277(14) Uani 1 1 d . A .
C3 C 0.83247(15) 0.6432(5) 0.22017(18) 0.0223(13) Uani 1 1 d . . .
C43 C 0.62848(15) 0.5172(5) 0.11422(18) 0.0252(14) Uani 1 1 d . . .
H43 H 0.6000 0.5008 0.1128 0.030 Uiso 1 1 d R . .
C15 C 0.91673(16) 0.8603(5) 0.10981(18) 0.0278(14) Uani 1 1 d . . .
H15 H 0.9239 0.9418 0.0971 0.033 Uiso 1 1 d R . .
C35 C 0.83944(15) 0.4050(5) 0.30053(18) 0.0228(13) Uani 1 1 d . . .
H35 H 0.8318 0.3373 0.2826 0.027 Uiso 1 1 calc R . .
C42 C 0.64156(16) 0.5092(5) 0.07542(18) 0.0247(14) Uani 1 1 d . . .
C50 C 0.68762(14) 0.5691(5) 0.21402(17) 0.0189(13) Uani 1 1 d . . .
C18 C 0.89628(16) 0.6355(5) 0.14988(19) 0.0295(15) Uani 1 1 d . . .
H18 H 0.8895 0.5597 0.1627 0.035 Uiso 1 1 calc R . .
C67 C 0.88384(15) 0.4210(5) 0.47989(18) 0.0243(14) Uani 1 1 d . . .
C55 C 0.58333(17) 0.6471(6) 0.27282(19) 0.0351(16) Uani 1 1 d . . .
C6 C 0.75655(14) 0.5763(5) 0.19513(17) 0.0190(13) Uani 1 1 d . . .
C62 C 0.98356(18) 0.3140(6) 0.3789(2) 0.0423(17) Uani 1 1 d . . .
H62 H 0.9947 0.2880 0.3557 0.051 Uiso 1 1 calc R . .
C16 C 0.94451(15) 0.7641(5) 0.11779(19) 0.0274(14) Uani 1 1 d . . .
C44 C 0.65491(14) 0.5372(5) 0.14926(18) 0.0215(13) Uani 1 1 d . . .
C34 C 0.85728(16) 0.3788(6) 0.34001(18) 0.0271(14) Uani 1 1 d . . .
H34 H 0.8614 0.2934 0.3485 0.033 Uiso 1 1 calc R . .
C71 C 0.82592(16) 0.4066(6) 0.4314(2) 0.0324(15) Uani 1 1 d . . .
H71 H 0.8136 0.4097 0.4045 0.039 Uiso 1 1 calc R . .
C68 C 0.86202(17) 0.3913(5) 0.51184(19) 0.0306(15) Uani 1 1 d . . .
H68 H 0.8742 0.3856 0.5387 0.037 Uiso 1 1 calc R . .
C65 C 0.95138(15) 0.3948(5) 0.44833(17) 0.0245(13) Uani 1 1 d . . .
C19 C 0.86987(15) 0.7358(5) 0.14287(18) 0.0240(14) Uani 1 1 d . . .
C60 C 0.92841(16) 0.4003(5) 0.40963(18) 0.0258(14) Uani 1 1 d . . .
C11 C 0.80226(18) 1.1147(6) 0.1030(2) 0.0326(15) Uani 1 1 d . . .
C31 C 0.84330(16) 0.6317(6) 0.31548(18) 0.0267(14) Uani 1 1 d . . .
H31 H 0.8379 0.7169 0.3075 0.032 Uiso 1 1 calc R . .
C32 C 0.86159(16) 0.6050(6) 0.35494(18) 0.0295(15) Uani 1 1 d . . .
H32 H 0.8687 0.6722 0.3732 0.035 Uiso 1 1 calc R . .
C33 C 0.86893(15) 0.4786(6) 0.36659(17) 0.0239(14) Uani 1 1 d . . .
C72 C 0.86633(16) 0.4265(5) 0.43906(19) 0.0276(14) Uani 1 1 d . . .
C61 C 0.94539(18) 0.3620(6) 0.3752(2) 0.0361(16) Uani 1 1 d . . .
H61 H 0.9310 0.3685 0.3494 0.043 Uiso 1 1 calc R . .
C39 C 0.69550(14) 0.5497(5) 0.14588(17) 0.0186(12) Uani 1 1 d . . .
C20 C 0.7942(2) 1.2534(6) 0.0871(2) 0.0457(19) Uani 1 1 d . . .
C10 C 0.77394(18) 1.0483(6) 0.12188(19) 0.0336(16) Uani 1 1 d . . .
H10 H 0.7498 1.0885 0.1232 0.040 Uiso 1 1 calc R . .
C9 C 0.77946(16) 0.9259(6) 0.13885(18) 0.0272(14) Uani 1 1 d . . .
H9 H 0.7599 0.8844 0.1513 0.033 Uiso 1 1 calc R . .
C17 C 0.93301(16) 0.6509(6) 0.1374(2) 0.0348(16) Uani 1 1 d . . .
H17 H 0.9511 0.5836 0.1420 0.042 Uiso 1 1 calc R . .
C54 C 0.6036(2) 0.3302(7) 0.0392(2) 0.057(2) Uani 1 1 d . . .
H54A H 0.5854 0.3063 0.0158 0.085 Uiso 1 1 calc R . .
H54B H 0.5923 0.3109 0.0639 0.085 Uiso 1 1 calc R . .
H54C H 0.6276 0.2822 0.0389 0.085 Uiso 1 1 calc R . .
C41 C 0.68164(16) 0.5294(5) 0.07341(18) 0.0273(14) Uani 1 1 d . . .
H41 H 0.6905 0.5304 0.0477 0.033 Uiso 1 1 calc R . .
C24 C 0.98647(16) 0.7849(6) 0.1065(2) 0.0346(16) Uani 1 1 d . . .
C25 C 0.9844(2) 0.8279(7) 0.0612(2) 0.056(2) Uani 1 1 d . . .
H25A H 0.9716 0.7620 0.0438 0.085 Uiso 1 1 calc R . .
H25B H 1.0106 0.8413 0.0543 0.085 Uiso 1 1 calc R . .
H25C H 0.9698 0.9072 0.0574 0.085 Uiso 1 1 calc R . .
C70 C 0.80373(17) 0.3820(6) 0.4634(2) 0.0343(16) Uani 1 1 d . . .
H70 H 0.7766 0.3734 0.4579 0.041 Uiso 1 1 calc R . .
C52 C 0.6294(2) 0.5066(7) -0.0021(2) 0.055(2) Uani 1 1 d . . .
H52A H 0.6347 0.5978 -0.0031 0.083 Uiso 1 1 calc R . .
H52B H 0.6108 0.4829 -0.0252 0.083 Uiso 1 1 calc R . .
H52C H 0.6533 0.4592 -0.0030 0.083 Uiso 1 1 calc R . .
C27 C 1.0111(2) 0.6621(7) 0.1106(3) 0.083(3) Uani 1 1 d . . .
H27A H 0.9985 0.5962 0.0931 0.124 Uiso 1 1 calc R . .
H27B H 1.0137 0.6329 0.1386 0.124 Uiso 1 1 calc R . .
H27C H 1.0367 0.6797 0.1027 0.124 Uiso 1 1 calc R . .
C26 C 1.0067(2) 0.8890(8) 0.1340(2) 0.059(2) Uani 1 1 d . . .
H26A H 1.0329 0.9022 0.1271 0.089 Uiso 1 1 calc R . .
H26B H 1.0080 0.8623 0.1622 0.089 Uiso 1 1 calc R . .
H26C H 0.9921 0.9683 0.1302 0.089 Uiso 1 1 calc R . .
C22 C 0.7958(3) 1.3420(7) 0.1250(3) 0.084(3) Uani 1 1 d . . .
H22A H 0.7761 1.3156 0.1418 0.126 Uiso 1 1 calc R . .
H22B H 0.7911 1.4299 0.1163 0.126 Uiso 1 1 calc R . .
H22C H 0.8213 1.3357 0.1406 0.126 Uiso 1 1 calc R . .
C53 C 0.57428(19) 0.5528(8) 0.0378(2) 0.059(2) Uani 1 1 d . . .
H53A H 0.5800 0.6436 0.0364 0.089 Uiso 1 1 calc R . .
H53B H 0.5630 0.5349 0.0626 0.089 Uiso 1 1 calc R . .
H53C H 0.5560 0.5287 0.0145 0.089 Uiso 1 1 calc R . .
C23 C 0.7551(3) 1.2638(7) 0.0625(3) 0.073(3) Uani 1 1 d . . .
H23A H 0.7351 1.2355 0.0787 0.110 Uiso 1 1 calc R . .
H23B H 0.7545 1.2105 0.0384 0.110 Uiso 1 1 calc R . .
H23C H 0.7503 1.3523 0.0544 0.110 Uiso 1 1 calc R . .
C56 C 0.5599(3) 0.7469(11) 0.2460(4) 0.049(3) Uiso 0.60 1 d P A 1
H56A H 0.5367 0.7701 0.2582 0.074 Uiso 0.60 1 calc PR A 1
H56B H 0.5525 0.7112 0.2192 0.074 Uiso 0.60 1 calc PR A 1
H56C H 0.5758 0.8227 0.2437 0.074 Uiso 0.60 1 calc PR A 1
C57 C 0.5586(4) 0.5266(13) 0.2775(5) 0.070(4) Uiso 0.60 1 d P A 1
H57A H 0.5357 0.5497 0.2902 0.106 Uiso 0.60 1 calc PR A 1
H57B H 0.5738 0.4644 0.2944 0.106 Uiso 0.60 1 calc PR A 1
H57C H 0.5506 0.4896 0.2510 0.106 Uiso 0.60 1 calc PR A 1
C58 C 0.5932(4) 0.7098(15) 0.3151(5) 0.078(4) Uiso 0.60 1 d P A 1
H58A H 0.5693 0.7296 0.3264 0.117 Uiso 0.60 1 calc PR A 1
H58B H 0.6078 0.7881 0.3124 0.117 Uiso 0.60 1 calc PR A 1
H58C H 0.6087 0.6510 0.3330 0.117 Uiso 0.60 1 calc PR A 1
C75 C 0.5876(6) 0.7898(18) 0.2879(6) 0.058(5) Uiso 0.40 1 d P A 2
H75A H 0.5895 0.8458 0.2648 0.086 Uiso 0.40 1 calc PR A 2
H75B H 0.6110 0.7981 0.3071 0.086 Uiso 0.40 1 calc PR A 2
H75C H 0.5651 0.8134 0.3011 0.086 Uiso 0.40 1 calc PR A 2
C76 C 0.5450(6) 0.634(2) 0.2441(6) 0.065(6) Uiso 0.40 1 d P A 2
H76A H 0.5461 0.6875 0.2204 0.098 Uiso 0.40 1 calc PR A 2
H76B H 0.5233 0.6607 0.2583 0.098 Uiso 0.40 1 calc PR A 2
H76C H 0.5414 0.5453 0.2357 0.098 Uiso 0.40 1 calc PR A 2
C77 C 0.5807(5) 0.5617(16) 0.3095(6) 0.048(5) Uiso 0.40 1 d P A 2
H77A H 0.5576 0.5840 0.3221 0.071 Uiso 0.40 1 calc PR A 2
H77B H 0.6036 0.5737 0.3290 0.071 Uiso 0.40 1 calc PR A 2
H77C H 0.5790 0.4728 0.3009 0.071 Uiso 0.40 1 calc PR A 2
N37 N 0.74202(14) 0.3293(5) 0.26352(16) 0.0330(13) Uani 1 1 d . . .
C63 C 1.00474(17) 0.3052(6) 0.4172(2) 0.0332(15) Uani 1 1 d . . .
C21 C 0.8260(3) 1.2990(9) 0.0618(4) 0.140(6) Uani 1 1 d . . .
H21A H 0.8512 1.2916 0.0779 0.210 Uiso 1 1 calc R . .
H21B H 0.8213 1.3878 0.0540 0.210 Uiso 1 1 calc R . .
H21C H 0.8255 1.2465 0.0376 0.210 Uiso 1 1 calc R . .
Br73 Br 1.05775(2) 0.24500(8) 0.42172(2) 0.0578(3) Uani 1 1 d . . .
C1S C 1.0000 0.6962(14) 0.2500 0.103(5) Uiso 1 2 d S . .
H1S1 H 1.0126 0.6822 0.2258 0.144 Uiso 0.50 1 d PR . .
H1S2 H 1.0165 0.7493 0.2690 0.144 Uiso 0.50 1 d PR . .
H1S3 H 0.9753 0.7390 0.2427 0.144 Uiso 0.50 1 d PR . .
C2S C 0.9934(6) 0.573(2) 0.2693(6) 0.089(6) Uiso 0.50 1 d P . .
N3S N 0.9896(5) 0.4828(17) 0.2870(6) 0.108(6) Uiso 0.50 1 d P . .


_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
Br74 C69 1.889(6) . ?
S66 C65 1.753(6) . ?
S66 C67 1.762(5) . ?
N1 C2 1.319(6) . ?
N1 C6 1.333(6) . ?
C2 N7 1.390(7) . ?
C2 C3 1.434(7) . ?
C13 C12 1.388(8) . ?
C13 C8 1.393(7) . ?
C13 C14 1.459(7) . ?
C30 C35 1.376(8) . ?
C30 C31 1.390(8) . ?
C30 C4 1.491(8) . ?
N7 C19 1.405(6) . ?
N7 C8 1.436(7) . ?
N38 C6 1.392(6) . ?
N38 C39 1.411(7) . ?
N38 C50 1.425(6) . ?
C4 C3 1.382(7) . ?
C4 C5 1.403(7) . ?
C36 N37 1.143(7) . ?
C36 C5 1.447(8) . ?
C5 C6 1.408(7) . ?
C48 C49 1.378(7) . ?
C48 C47 1.399(8) . ?
C48 H48 0.9300 . ?
C69 C70 1.374(8) . ?
C69 C68 1.396(8) . ?
C14 C15 1.392(7) . ?
C14 C19 1.393(7) . ?
C8 C9 1.381(7) . ?
C46 C47 1.392(8) . ?
C46 C45 1.399(7) . ?
C46 H46 0.9466 . ?
C64 C63 1.351(8) . ?
C64 C65 1.395(7) . ?
C64 H64 0.9300 . ?
C28 N29 1.145(7) . ?
C28 C3 1.439(7) . ?
C40 C39 1.376(8) . ?
C40 C41 1.392(7) . ?
C40 H40 0.9300 . ?
C45 C50 1.403(7) . ?
C45 C44 1.443(8) . ?
N59 C72 1.421(7) . ?
N59 C60 1.422(7) . ?
N59 C33 1.449(7) . ?
C12 C11 1.388(8) . ?
C12 H12 0.9300 . ?
C51 C54 1.528(9) . ?
C51 C52 1.520(9) . ?
C51 C53 1.530(9) . ?
C51 C42 1.540(8) . ?
C49 C50 1.390(7) . ?
C49 H49 0.9770 . ?
C47 C55 1.528(8) . ?
C43 C44 1.390(7) . ?
C43 C42 1.400(8) . ?
C43 H43 0.9844 . ?
C15 C16 1.379(7) . ?
C15 H15 0.9822 . ?
C35 C34 1.390(8) . ?
C35 H35 0.9300 . ?
C42 C41 1.397(7) . ?
C18 C17 1.377(7) . ?
C18 C19 1.376(7) . ?
C18 H18 0.9300 . ?
C67 C68 1.391(8) . ?
C67 C72 1.401(8) . ?
C55 C77 1.504(17) . ?
C55 C56 1.519(12) . ?
C55 C58 1.529(15) . ?
C55 C57 1.524(14) . ?
C55 C76 1.526(19) . ?
C55 C75 1.555(19) . ?
C62 C63 1.375(9) . ?
C62 C61 1.389(8) . ?
C62 H62 0.9300 . ?
C16 C17 1.412(8) . ?
C16 C24 1.540(7) . ?
C44 C39 1.413(7) . ?
C34 C33 1.378(8) . ?
C34 H34 0.9300 . ?
C71 C70 1.389(8) . ?
C71 C72 1.391(7) . ?
C71 H71 0.9300 . ?
C68 H68 0.9300 . ?
C65 C60 1.411(7) . ?
C60 C61 1.386(8) . ?
C11 C10 1.391(8) . ?
C11 C20 1.538(9) . ?
C31 C32 1.395(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.375(8) . ?
C32 H32 0.9300 . ?
C61 H61 0.9300 . ?
C20 C23 1.481(10) . ?
C20 C21 1.520(11) . ?
C20 C22 1.539(11) . ?
C10 C9 1.384(8) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C41 H41 0.9300 . ?
C24 C27 1.519(9) . ?
C24 C26 1.516(9) . ?
C24 C25 1.543(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C70 H70 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C63 Br73 1.907(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C1S C2S 1.45(2) . ?
C1S C2S 1.45(2) 2_755 ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2S N3S 1.12(2) . ?
C2S C2S 1.39(4) 2_755 ?

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
C65 S66 C67 98.2(3) . . ?
C2 N1 C6 118.4(5) . . ?
N1 C2 N7 116.3(5) . . ?
N1 C2 C3 122.2(5) . . ?
N7 C2 C3 121.4(4) . . ?
C12 C13 C8 119.9(5) . . ?
C12 C13 C14 132.6(5) . . ?
C8 C13 C14 107.4(5) . . ?
C35 C30 C31 119.7(5) . . ?
C35 C30 C4 121.5(5) . . ?
C31 C30 C4 118.8(5) . . ?
C2 N7 C19 128.2(4) . . ?
C2 N7 C8 121.9(4) . . ?
C19 N7 C8 108.1(4) . . ?
C6 N38 C39 126.0(4) . . ?
C6 N38 C50 126.1(4) . . ?
C39 N38 C50 107.7(4) . . ?
C3 C4 C5 116.5(5) . . ?
C3 C4 C30 121.3(5) . . ?
C5 C4 C30 122.2(5) . . ?
N37 C36 C5 175.3(6) . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 C36 121.7(5) . . ?
C6 C5 C36 118.9(4) . . ?
C49 C48 C47 123.8(6) . . ?
C49 C48 H48 118.1 . . ?
C47 C48 H48 118.1 . . ?
C70 C69 C68 119.9(6) . . ?
C70 C69 Br74 121.1(4) . . ?
C68 C69 Br74 118.9(5) . . ?
C15 C14 C19 120.0(5) . . ?
C15 C14 C13 132.3(5) . . ?
C19 C14 C13 107.7(5) . . ?
C9 C8 C13 121.7(5) . . ?
C9 C8 N7 130.2(5) . . ?
C13 C8 N7 108.0(4) . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 115.8 . . ?
C45 C46 H46 123.3 . . ?
C63 C64 C65 120.4(5) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
N29 C28 C3 177.8(7) . . ?
C39 C40 C41 118.1(5) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C46 C45 C50 120.0(5) . . ?
C46 C45 C44 131.4(5) . . ?
C50 C45 C44 107.9(5) . . ?
C72 N59 C60 119.1(4) . . ?
C72 N59 C33 117.0(4) . . ?
C60 N59 C33 118.7(5) . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C54 C51 C52 109.7(6) . . ?
C54 C51 C53 110.1(6) . . ?
C52 C51 C53 107.8(6) . . ?
C54 C51 C42 107.9(5) . . ?
C52 C51 C42 111.1(5) . . ?
C53 C51 C42 110.3(5) . . ?
C48 C49 C50 117.8(5) . . ?
C48 C49 H49 112.3 . . ?
C50 C49 H49 129.9 . . ?
C46 C47 C48 117.3(5) . . ?
C46 C47 C55 120.1(5) . . ?
C48 C47 C55 122.6(6) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 C28 120.5(5) . . ?
C2 C3 C28 119.8(5) . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 127.5 . . ?
C42 C43 H43 111.6 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.5 . . ?
C30 C35 C34 119.9(5) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C41 C42 C43 117.2(5) . . ?
C41 C42 C51 122.9(5) . . ?
C43 C42 C51 119.9(5) . . ?
C49 C50 C45 120.5(5) . . ?
C49 C50 N38 130.8(5) . . ?
C45 C50 N38 108.3(5) . . ?
C17 C18 C19 118.0(5) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
C68 C67 C72 121.4(5) . . ?
C68 C67 S66 119.0(4) . . ?
C72 C67 S66 119.4(4) . . ?
C77 C55 C56 141.5(9) . . ?
C77 C55 C58 63.3(9) . . ?
C56 C55 C58 106.3(8) . . ?
C77 C55 C57 49.6(8) . . ?
C56 C55 C57 110.6(8) . . ?
C58 C55 C57 108.6(9) . . ?
C77 C55 C47 109.5(8) . . ?
C56 C55 C47 108.5(7) . . ?
C58 C55 C47 112.7(7) . . ?
C57 C55 C47 110.0(7) . . ?
C77 C55 C76 108.1(11) . . ?
C56 C55 C76 49.4(8) . . ?
C58 C55 C76 132.5(11) . . ?
C57 C55 C76 62.7(9) . . ?
C47 C55 C76 113.9(9) . . ?
C77 C55 C75 108.3(11) . . ?
C56 C55 C75 64.2(9) . . ?
C58 C55 C75 46.3(9) . . ?
C57 C55 C75 140.7(10) . . ?
C47 C55 C75 108.2(8) . . ?
C76 C55 C75 108.8(11) . . ?
N1 C6 N38 117.3(5) . . ?
N1 C6 C5 122.1(4) . . ?
N38 C6 C5 120.6(5) . . ?
C63 C62 C61 119.4(6) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C15 C16 C17 117.4(5) . . ?
C15 C16 C24 119.7(5) . . ?
C17 C16 C24 122.9(5) . . ?
C43 C44 C39 119.9(5) . . ?
C43 C44 C45 133.1(5) . . ?
C39 C44 C45 107.0(5) . . ?
C33 C34 C35 120.3(5) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C70 C71 C72 120.8(6) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C67 C68 C69 119.2(6) . . ?
C67 C68 H68 120.4 . . ?
C69 C68 H68 120.4 . . ?
C64 C65 C60 119.4(5) . . ?
C64 C65 S66 120.2(4) . . ?
C60 C65 S66 120.2(4) . . ?
C18 C19 C14 120.9(5) . . ?
C18 C19 N7 130.3(5) . . ?
C14 C19 N7 108.7(4) . . ?
C61 C60 C65 118.5(5) . . ?
C61 C60 N59 122.2(5) . . ?
C65 C60 N59 119.2(5) . . ?
C12 C11 C10 117.6(6) . . ?
C12 C11 C20 122.1(6) . . ?
C10 C11 C20 120.2(6) . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.4(5) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 N59 119.2(5) . . ?
C34 C33 N59 120.4(5) . . ?
C71 C72 C67 118.0(6) . . ?
C71 C72 N59 121.8(5) . . ?
C67 C72 N59 120.2(5) . . ?
C62 C61 C60 120.9(6) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C40 C39 N38 130.7(5) . . ?
C40 C39 C44 120.5(5) . . ?
N38 C39 C44 108.8(5) . . ?
C23 C20 C21 109.9(8) . . ?
C23 C20 C22 109.9(6) . . ?
C21 C20 C22 107.2(8) . . ?
C23 C20 C11 111.5(6) . . ?
C21 C20 C11 111.2(6) . . ?
C22 C20 C11 107.0(6) . . ?
C9 C10 C11 124.0(6) . . ?
C9 C10 H10 118.0 . . ?
C11 C10 H10 118.0 . . ?
C8 C9 C10 116.5(6) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
C18 C17 C16 123.0(5) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C40 C41 C42 123.4(5) . . ?
C40 C41 H41 118.3 . . ?
C42 C41 H41 118.3 . . ?
C27 C24 C26 109.2(6) . . ?
C27 C24 C16 112.7(5) . . ?
C26 C24 C16 109.3(5) . . ?
C27 C24 C25 106.6(6) . . ?
C26 C24 C25 109.4(6) . . ?
C16 C24 C25 109.5(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C69 C70 C71 120.6(5) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C75 H75A 109.5 . . ?
C55 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C55 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C55 C76 H76A 109.5 . . ?
C55 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C55 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C55 C77 H77A 109.5 . . ?
C55 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C55 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C64 C63 C62 121.3(6) . . ?
C64 C63 Br73 119.5(5) . . ?
C62 C63 Br73 119.1(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2S C1S C2S 57.5(15) . 2_755 ?
C2S C1S H1S1 109.8 . . ?
C2S C1S H1S1 52.9 2_755 . ?
C2S C1S H1S2 109.1 . . ?
C2S C1S H1S2 132.3 2_755 . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
C2S C1S H1S3 118.2 2_755 . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N3S C2S C2S 122.9(15) . 2_755 ?
N3S C2S C1S 175(2) . . ?
C2S C2S C1S 61.2(8) 2_755 . ?

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
C6 N1 C2 N7 179.2(5) . . . . ?
C6 N1 C2 C3 -4.6(8) . . . . ?
N1 C2 N7 C19 -141.8(5) . . . . ?
C3 C2 N7 C19 41.9(8) . . . . ?
N1 C2 N7 C8 55.0(7) . . . . ?
C3 C2 N7 C8 -121.3(5) . . . . ?
C35 C30 C4 C3 -124.2(6) . . . . ?
C31 C30 C4 C3 57.9(7) . . . . ?
C35 C30 C4 C5 59.2(7) . . . . ?
C31 C30 C4 C5 -118.7(6) . . . . ?
C3 C4 C5 C6 -10.9(7) . . . . ?
C30 C4 C5 C6 165.9(5) . . . . ?
C3 C4 C5 C36 166.6(5) . . . . ?
C30 C4 C5 C36 -16.6(8) . . . . ?
N37 C36 C5 C4 -127(7) . . . . ?
N37 C36 C5 C6 50(7) . . . . ?
C12 C13 C14 C15 -1.6(11) . . . . ?
C8 C13 C14 C15 -178.6(6) . . . . ?
C12 C13 C14 C19 177.4(6) . . . . ?
C8 C13 C14 C19 0.4(7) . . . . ?
C12 C13 C8 C9 0.1(9) . . . . ?
C14 C13 C8 C9 177.6(5) . . . . ?
C12 C13 C8 N7 -177.4(5) . . . . ?
C14 C13 C8 N7 0.1(6) . . . . ?
C2 N7 C8 C9 -11.6(9) . . . . ?
C19 N7 C8 C9 -177.8(6) . . . . ?
C2 N7 C8 C13 165.6(5) . . . . ?
C19 N7 C8 C13 -0.6(6) . . . . ?
C47 C46 C45 C50 1.2(8) . . . . ?
C47 C46 C45 C44 -168.1(6) . . . . ?
C8 C13 C12 C11 0.5(9) . . . . ?
C14 C13 C12 C11 -176.3(6) . . . . ?
C47 C48 C49 C50 -0.9(9) . . . . ?
C45 C46 C47 C48 -4.0(8) . . . . ?
C45 C46 C47 C55 173.7(5) . . . . ?
C49 C48 C47 C46 4.0(9) . . . . ?
C49 C48 C47 C55 -173.6(5) . . . . ?
C5 C4 C3 C2 -0.8(7) . . . . ?
C30 C4 C3 C2 -177.6(5) . . . . ?
C5 C4 C3 C28 174.6(5) . . . . ?
C30 C4 C3 C28 -2.2(8) . . . . ?
N1 C2 C3 C4 9.0(8) . . . . ?
N7 C2 C3 C4 -174.9(5) . . . . ?
N1 C2 C3 C28 -166.4(5) . . . . ?
N7 C2 C3 C28 9.7(8) . . . . ?
N29 C28 C3 C4 20(20) . . . . ?
N29 C28 C3 C2 -164(20) . . . . ?
C19 C14 C15 C16 1.1(9) . . . . ?
C13 C14 C15 C16 -180.0(6) . . . . ?
C31 C30 C35 C34 -2.3(8) . . . . ?
C4 C30 C35 C34 179.8(5) . . . . ?
C44 C43 C42 C41 -3.5(8) . . . . ?
C44 C43 C42 C51 174.6(5) . . . . ?
C54 C51 C42 C41 102.9(7) . . . . ?
C52 C51 C42 C41 -17.4(8) . . . . ?
C53 C51 C42 C41 -136.9(6) . . . . ?
C54 C51 C42 C43 -75.1(7) . . . . ?
C52 C51 C42 C43 164.6(6) . . . . ?
C53 C51 C42 C43 45.2(8) . . . . ?
C48 C49 C50 C45 -2.1(8) . . . . ?
C48 C49 C50 N38 169.6(5) . . . . ?
C46 C45 C50 C49 2.0(8) . . . . ?
C44 C45 C50 C49 173.6(5) . . . . ?
C46 C45 C50 N38 -171.4(4) . . . . ?
C44 C45 C50 N38 0.2(6) . . . . ?
C6 N38 C50 C49 5.6(9) . . . . ?
C39 N38 C50 C49 -169.5(5) . . . . ?
C6 N38 C50 C45 178.1(5) . . . . ?
C39 N38 C50 C45 3.0(6) . . . . ?
C65 S66 C67 C68 146.1(5) . . . . ?
C65 S66 C67 C72 -38.2(5) . . . . ?
C46 C47 C55 C77 122.5(9) . . . . ?
C48 C47 C55 C77 -59.9(10) . . . . ?
C46 C47 C55 C56 -51.6(8) . . . . ?
C48 C47 C55 C56 126.0(7) . . . . ?
C46 C47 C55 C58 -169.1(8) . . . . ?
C48 C47 C55 C58 8.5(10) . . . . ?
C46 C47 C55 C57 69.6(9) . . . . ?
C48 C47 C55 C57 -112.9(8) . . . . ?
C46 C47 C55 C76 1.4(12) . . . . ?
C48 C47 C55 C76 179.0(10) . . . . ?
C46 C47 C55 C75 -119.6(10) . . . . ?
C48 C47 C55 C75 57.9(11) . . . . ?
C2 N1 C6 N38 170.9(5) . . . . ?
C2 N1 C6 C5 -7.8(8) . . . . ?
C39 N38 C6 N1 36.2(7) . . . . ?
C50 N38 C6 N1 -138.0(5) . . . . ?
C39 N38 C6 C5 -145.0(5) . . . . ?
C50 N38 C6 C5 40.7(7) . . . . ?
C4 C5 C6 N1 16.0(8) . . . . ?
C36 C5 C6 N1 -161.6(5) . . . . ?
C4 C5 C6 N38 -162.7(5) . . . . ?
C36 C5 C6 N38 19.7(7) . . . . ?
C14 C15 C16 C17 1.9(9) . . . . ?
C14 C15 C16 C24 -176.3(6) . . . . ?
C42 C43 C44 C39 0.1(8) . . . . ?
C42 C43 C44 C45 177.3(6) . . . . ?
C46 C45 C44 C43 -10.5(10) . . . . ?
C50 C45 C44 C43 179.2(6) . . . . ?
C46 C45 C44 C39 167.0(5) . . . . ?
C50 C45 C44 C39 -3.3(6) . . . . ?
C30 C35 C34 C33 -0.5(8) . . . . ?
C72 C67 C68 C69 -1.8(8) . . . . ?
S66 C67 C68 C69 173.8(4) . . . . ?
C70 C69 C68 C67 -1.6(9) . . . . ?
Br74 C69 C68 C67 178.9(4) . . . . ?
C63 C64 C65 C60 3.3(9) . . . . ?
C63 C64 C65 S66 -171.9(5) . . . . ?
C67 S66 C65 C64 -147.4(5) . . . . ?
C67 S66 C65 C60 37.4(5) . . . . ?
C17 C18 C19 C14 3.2(9) . . . . ?
C17 C18 C19 N7 -179.5(6) . . . . ?
C15 C14 C19 C18 -3.8(9) . . . . ?
C13 C14 C19 C18 177.0(5) . . . . ?
C15 C14 C19 N7 178.4(5) . . . . ?
C13 C14 C19 N7 -0.7(7) . . . . ?
C2 N7 C19 C18 18.2(10) . . . . ?
C8 N7 C19 C18 -176.7(6) . . . . ?
C2 N7 C19 C14 -164.3(5) . . . . ?
C8 N7 C19 C14 0.8(6) . . . . ?
C64 C65 C60 C61 -4.2(8) . . . . ?
S66 C65 C60 C61 171.0(4) . . . . ?
C64 C65 C60 N59 179.5(5) . . . . ?
S66 C65 C60 N59 -5.3(7) . . . . ?
C72 N59 C60 C61 146.9(6) . . . . ?
C33 N59 C60 C61 -7.1(8) . . . . ?
C72 N59 C60 C65 -36.9(7) . . . . ?
C33 N59 C60 C65 169.1(5) . . . . ?
C13 C12 C11 C10 -0.8(9) . . . . ?
C13 C12 C11 C20 176.5(6) . . . . ?
C35 C30 C31 C32 3.0(8) . . . . ?
C4 C30 C31 C32 -179.1(5) . . . . ?
C30 C31 C32 C33 -0.9(9) . . . . ?
C31 C32 C33 C34 -2.0(9) . . . . ?
C31 C32 C33 N59 177.0(5) . . . . ?
C35 C34 C33 C32 2.7(9) . . . . ?
C35 C34 C33 N59 -176.3(5) . . . . ?
C72 N59 C33 C32 94.3(6) . . . . ?
C60 N59 C33 C32 -111.1(6) . . . . ?
C72 N59 C33 C34 -86.7(7) . . . . ?
C60 N59 C33 C34 67.8(7) . . . . ?
C70 C71 C72 C67 0.0(9) . . . . ?
C70 C71 C72 N59 180.0(5) . . . . ?
C68 C67 C72 C71 2.6(8) . . . . ?
S66 C67 C72 C71 -173.1(4) . . . . ?
C68 C67 C72 N59 -177.4(5) . . . . ?
S66 C67 C72 N59 6.9(7) . . . . ?
C60 N59 C72 C71 -143.9(5) . . . . ?
C33 N59 C72 C71 10.6(8) . . . . ?
C60 N59 C72 C67 36.1(7) . . . . ?
C33 N59 C72 C67 -169.4(5) . . . . ?
C63 C62 C61 C60 -0.4(10) . . . . ?
C65 C60 C61 C62 2.7(9) . . . . ?
N59 C60 C61 C62 179.0(6) . . . . ?
C41 C40 C39 N38 177.7(5) . . . . ?
C41 C40 C39 C44 -2.1(8) . . . . ?
C6 N38 C39 C40 0.0(9) . . . . ?
C50 N38 C39 C40 175.1(6) . . . . ?
C6 N38 C39 C44 179.8(5) . . . . ?
C50 N38 C39 C44 -5.1(5) . . . . ?
C43 C44 C39 C40 2.9(8) . . . . ?
C45 C44 C39 C40 -175.0(5) . . . . ?
C43 C44 C39 N38 -177.0(5) . . . . ?
C45 C44 C39 N38 5.2(6) . . . . ?
C12 C11 C20 C23 134.8(7) . . . . ?
C10 C11 C20 C23 -47.9(9) . . . . ?
C12 C11 C20 C21 11.7(11) . . . . ?
C10 C11 C20 C21 -171.0(8) . . . . ?
C12 C11 C20 C22 -105.0(7) . . . . ?
C10 C11 C20 C22 72.3(8) . . . . ?
C12 C11 C10 C9 0.7(10) . . . . ?
C20 C11 C10 C9 -176.7(6) . . . . ?
C13 C8 C9 C10 -0.3(9) . . . . ?
N7 C8 C9 C10 176.6(5) . . . . ?
C11 C10 C9 C8 -0.1(10) . . . . ?
C19 C18 C17 C16 -0.1(10) . . . . ?
C15 C16 C17 C18 -2.5(10) . . . . ?
C24 C16 C17 C18 175.6(6) . . . . ?
C39 C40 C41 C42 -1.6(9) . . . . ?
C43 C42 C41 C40 4.4(8) . . . . ?
C51 C42 C41 C40 -173.7(5) . . . . ?
C15 C16 C24 C27 -170.3(7) . . . . ?
C17 C16 C24 C27 11.7(9) . . . . ?
C15 C16 C24 C26 68.1(8) . . . . ?
C17 C16 C24 C26 -109.9(7) . . . . ?
C15 C16 C24 C25 -51.7(8) . . . . ?
C17 C16 C24 C25 130.2(7) . . . . ?
C68 C69 C70 C71 4.2(9) . . . . ?
Br74 C69 C70 C71 -176.3(5) . . . . ?
C72 C71 C70 C69 -3.4(9) . . . . ?
C65 C64 C63 C62 -0.9(9) . . . . ?
C65 C64 C63 Br73 176.3(4) . . . . ?
C61 C62 C63 C64 -0.6(10) . . . . ?
C61 C62 C63 Br73 -177.8(5) . . . . ?
C2S C1S C2S N3S 140(24) 2_755 . . . ?

_diffrn_measured_fraction_theta_max 0.97
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.97
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.075
# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
_shelx_title                     ' Compound V-P-27'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            870.36
_reflns_d_resolution_high        0.7686

_shelx_F_squared_multiplier      1.000
