# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_kv
_database_code_depnum_ccdc_archive 'CCDC 1936275'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2019-06-25 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;
_audit_creation_date             2016-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H40 B2 N4'
_chemical_formula_sum            'C46 H40 B2 N4'
_chemical_formula_weight         670.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.284(4)
_cell_length_b                   7.108(2)
_cell_length_c                   21.887(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.717(7)
_cell_angle_gamma                90
_cell_volume                     1839.7(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1261
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1086 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.6997.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9945
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1993
_reflns_number_total             3380
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1192P)²+0.3459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2299
_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.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C14(H14), C5(H5), C6(H6), C7(H7), C9(H9),
 C8(H8), C11(H11), C12(H12), C2(H2), C18(H18), C17(H17)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.2209(2) 0.4499(4) 0.04588(12) 0.0295(7) Uani 1 1 d . . . . .
N1 N 0.2484(2) 0.4523(4) -0.01044(12) 0.0286(7) Uani 1 1 d . . . . .
C19 C -0.0234(3) 0.1662(5) 0.18060(18) 0.0401(10) Uani 1 1 d . . . . .
H19 H -0.058778 0.125208 0.211853 0.048 Uiso 1 1 calc R . . . .
C20 C -0.0843(3) 0.1749(5) 0.11788(17) 0.0364(9) Uani 1 1 d . . . . .
H20 H -0.162011 0.141303 0.105971 0.044 Uiso 1 1 calc R . . . .
C21 C -0.0331(3) 0.2323(5) 0.07211(17) 0.0322(9) Uani 1 1 d . . . . .
H21 H -0.076011 0.238934 0.028959 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0813(3) 0.2805(5) 0.08883(15) 0.0278(8) Uani 1 1 d . . . . .
C1 C 0.1335(3) 0.3297(5) 0.03828(16) 0.0289(8) Uani 1 1 d . . . . .
C15 C 0.3502(3) 0.7012(6) 0.04289(16) 0.0352(9) Uani 1 1 d . . . . .
C14 C 0.4189(3) 0.8589(5) 0.04688(17) 0.0360(10) Uani 1 1 d . . . . .
H14 H 0.436179 0.931300 0.084772 0.043 Uiso 1 1 calc R . . . .
C13 C 0.4633(3) 0.9149(5) -0.00238(15) 0.0278(8) Uani 1 1 d . . . . .
C10 C 0.3249(3) 0.6020(5) -0.01254(16) 0.0290(8) Uani 1 1 d . . . . .
C3 C 0.1795(3) 0.3378(5) -0.05347(16) 0.0287(8) Uani 1 1 d . . . . .
C4 C 0.1856(3) 0.3069(5) -0.11841(16) 0.0302(9) Uani 1 1 d . . . . .
C5 C 0.0913(3) 0.3389(5) -0.16911(16) 0.0364(9) Uani 1 1 d . . . . .
H5 H 0.023845 0.386027 -0.161445 0.044 Uiso 1 1 calc R . . . .
C6 C 0.0947(4) 0.3031(6) -0.23018(18) 0.0451(11) Uani 1 1 d . . . . .
H6 H 0.029663 0.325917 -0.264457 0.054 Uiso 1 1 calc R . . . .
C7 C 0.1917(4) 0.2342(6) -0.24208(19) 0.0490(12) Uani 1 1 d . . . . .
H7 H 0.193522 0.209152 -0.284423 0.059 Uiso 1 1 calc R . . . .
C9 C 0.2836(3) 0.2374(5) -0.13114(18) 0.0372(9) Uani 1 1 d . . . . .
H9 H 0.349035 0.214648 -0.097084 0.045 Uiso 1 1 calc R . . . .
C8 C 0.2864(4) 0.2018(5) -0.19216(18) 0.0426(11) Uani 1 1 d . . . . .
H8 H 0.353534 0.154634 -0.200230 0.051 Uiso 1 1 calc R . . . .
C11 C 0.3689(3) 0.6461(5) -0.06291(18) 0.0388(10) Uani 1 1 d . . . . .
H11 H 0.352392 0.571638 -0.100337 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4381(3) 0.8034(5) -0.05639(18) 0.0380(10) Uani 1 1 d . . . . .
H12 H 0.469323 0.835964 -0.090209 0.046 Uiso 1 1 calc R . . . .
C23 C 0.3980(3) 0.5023(6) 0.14862(17) 0.0420(10) Uani 1 1 d . . . . .
H23A H 0.458787 0.592480 0.166185 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.428047 0.397020 0.129254 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.367515 0.455037 0.182674 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.1061(3) 0.2595(5) -0.02317(16) 0.0293(8) Uani 1 1 d . . . . .
H2 H 0.047230 0.172875 -0.041058 0.035 Uiso 1 1 calc R . . . .
C18 C 0.0891(4) 0.2171(6) 0.19797(18) 0.0440(11) Uani 1 1 d . . . . .
H18 H 0.131047 0.214460 0.241360 0.053 Uiso 1 1 calc R . . . .
C17 C 0.1407(3) 0.2719(5) 0.15195(17) 0.0386(10) Uani 1 1 d . . . . .
H17 H 0.218653 0.304304 0.164105 0.046 Uiso 1 1 calc R . . . .
C22 C 0.2169(3) 0.7411(6) 0.12234(18) 0.0419(10) Uani 1 1 d . . . . .
H22A H 0.260993 0.847019 0.145013 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.184492 0.669892 0.151511 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.155851 0.788865 0.087043 0.063 Uiso 1 1 calc GR . . . .
B1 B 0.2981(3) 0.6057(6) 0.0951(2) 0.0350(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 N1 1.364(4) . ?
N2 C1 1.347(4) . ?
N2 B1 1.654(5) . ?
N1 C10 1.429(4) . ?
N1 C3 1.354(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(5) . ?
C19 C18 1.379(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C16 1.395(5) . ?
C16 C1 1.464(5) . ?
C16 C17 1.378(5) . ?
C1 C2 1.388(5) . ?
C15 C14 1.392(5) . ?
C15 C10 1.364(5) . ?
C15 B1 1.604(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.392(5) . ?
C13 C13 1.496(7) 3_675 ?
C13 C12 1.387(5) . ?
C10 C11 1.389(5) . ?
C3 C4 1.460(5) . ?
C3 C2 1.374(5) . ?
C4 C5 1.388(5) . ?
C4 C9 1.398(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.369(5) . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(5) . ?
C12 H12 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 B1 1.625(5) . ?
C2 H2 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.383(5) . ?
C17 H17 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 B1 1.612(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 N2 B1 110.0(3) . . ?
C1 N2 N1 106.3(3) . . ?
C1 N2 B1 143.4(3) . . ?
N2 N1 C10 111.4(3) . . ?
C3 N1 N2 111.1(3) . . ?
C3 N1 C10 135.9(3) . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C16 120.4(3) . . ?
C16 C21 H21 119.8 . . ?
C21 C16 C1 118.5(3) . . ?
C17 C16 C21 118.3(3) . . ?
C17 C16 C1 123.1(3) . . ?
N2 C1 C16 123.8(3) . . ?
N2 C1 C2 108.9(3) . . ?
C2 C1 C16 127.3(3) . . ?
C14 C15 B1 130.4(3) . . ?
C10 C15 C14 117.4(3) . . ?
C10 C15 B1 112.1(3) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 H14 118.7 . . ?
C14 C13 C13 122.2(4) . 3_675 ?
C12 C13 C14 116.9(3) . . ?
C12 C13 C13 120.8(4) . 3_675 ?
C15 C10 N1 110.5(3) . . ?
C15 C10 C11 123.0(3) . . ?
C11 C10 N1 126.5(3) . . ?
N1 C3 C4 125.5(3) . . ?
N1 C3 C2 106.0(3) . . ?
C2 C3 C4 128.5(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 C9 118.4(3) . . ?
C9 C4 C3 121.4(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 119.9 . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 H11 121.3 . . ?
C13 C12 C11 122.5(3) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
B1 C23 H23A 109.5 . . ?
B1 C23 H23B 109.5 . . ?
B1 C23 H23C 109.5 . . ?
C1 C2 H2 126.2 . . ?
C3 C2 C1 107.7(3) . . ?
C3 C2 H2 126.2 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.7(4) . . ?
C17 C18 H18 120.1 . . ?
C16 C17 C18 121.3(4) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
B1 C22 H22A 109.5 . . ?
B1 C22 H22B 109.5 . . ?
B1 C22 H22C 109.5 . . ?
C15 B1 N2 95.1(3) . . ?
C15 B1 C23 109.6(3) . . ?
C15 B1 C22 114.6(3) . . ?
C23 B1 N2 110.8(3) . . ?
C22 B1 N2 109.7(3) . . ?
C22 B1 C23 115.2(3) . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kv-vm-pzthiobme2
_database_code_depnum_ccdc_archive 'CCDC 1936277'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2019-06-25 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;
_audit_creation_date             2017-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C50 H42 B2 N4 S'
_chemical_formula_sum            'C50 H42 B2 N4 S'
_chemical_formula_weight         752.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_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                   11.5795(5)
_cell_length_b                   12.0816(5)
_cell_length_c                   16.8101(11)
_cell_angle_alpha                97.113(4)
_cell_angle_beta                 100.900(4)
_cell_angle_gamma                117.414(3)
_cell_volume                     1989.06(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4261
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.8929.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.271
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5338
_reflns_number_total             6973
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+4.8511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1740
_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.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C31(H31), C18(H18), C17(H17), C9(H9), C8(H8),
 C7(H7), C44(H44), C43(H43), C42(H42), C28(H28), C27(H27), C2(H2), C6(H6),
 C5(H5), C15(H15), C14(H14), C13(H13), C12(H12), C11(H11), C20(H20), C23(H23),
 C24(H24), C37(H37), C36(H36), C33(H33), C46(H46), C45(H45)
2.b Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C47(H47A,H47B,
 H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 0.09805(9) 0.77819(9) 0.25425(6) 0.0294(2) Uani 1 1 d . . . . .
N4 N 0.2851(3) 1.2418(3) -0.01794(17) 0.0259(6) Uani 1 1 d . . . . .
N1 N -0.0266(3) 0.2985(3) 0.45245(17) 0.0232(6) Uani 1 1 d . . . . .
N3 N 0.1943(3) 1.2211(3) 0.02772(17) 0.0246(6) Uani 1 1 d . . . . .
C50 C 0.2382(4) 0.2853(4) 0.3916(2) 0.0374(9) Uani 1 1 d . . . . .
H50A H 0.152115 0.226503 0.349174 0.056 Uiso 1 1 calc GR . . . .
H50B H 0.271037 0.235650 0.420896 0.056 Uiso 1 1 calc GR . . . .
H50C H 0.305048 0.338039 0.364652 0.056 Uiso 1 1 calc GR . . . .
C38 C 0.5096(4) 1.4821(4) -0.2297(3) 0.0464(11) Uani 1 1 d . . . . .
H38 H 0.560981 1.520459 -0.266280 0.056 Uiso 1 1 calc R . . . .
C39 C 0.5695(4) 1.4603(4) -0.1592(3) 0.0403(10) Uani 1 1 d . . . . .
H39 H 0.662213 1.482845 -0.147339 0.048 Uiso 1 1 calc R . . . .
C40 C 0.4950(4) 1.4055(4) -0.1053(2) 0.0336(9) Uani 1 1 d . . . . .
H40 H 0.537198 1.390906 -0.056677 0.040 Uiso 1 1 calc R . . . .
C35 C 0.3595(4) 1.3718(3) -0.1215(2) 0.0288(8) Uani 1 1 d . . . . .
C34 C 0.2778(3) 1.3223(3) -0.0641(2) 0.0271(8) Uani 1 1 d . . . . .
C30 C 0.2747(3) 1.0857(3) 0.0605(2) 0.0257(8) Uani 1 1 d . . . . .
C31 C 0.2812(3) 0.9957(3) 0.1023(2) 0.0260(8) Uani 1 1 d . . . . .
H31 H 0.345691 0.969440 0.097096 0.031 Uiso 1 1 calc R . . . .
C26 C 0.1959(3) 0.9430(3) 0.1517(2) 0.0245(7) Uani 1 1 d . . . . .
C25 C 0.2098(3) 0.8532(3) 0.1979(2) 0.0237(7) Uani 1 1 d . . . . .
C22 C 0.1773(3) 0.6935(3) 0.2864(2) 0.0233(7) Uani 1 1 d . . . . .
C19 C 0.1228(3) 0.5991(3) 0.3351(2) 0.0229(7) Uani 1 1 d . . . . .
C18 C -0.0070(3) 0.5557(3) 0.3452(2) 0.0254(7) Uani 1 1 d . . . . .
H18 H -0.057535 0.594576 0.324435 0.030 Uiso 1 1 calc R . . . .
C17 C -0.0638(3) 0.4575(3) 0.3844(2) 0.0252(7) Uani 1 1 d . . . . .
H17 H -0.151742 0.428869 0.391607 0.030 Uiso 1 1 calc R . . . .
C16 C 0.0133(3) 0.4030(3) 0.4128(2) 0.0239(7) Uani 1 1 d . . . . .
C3 C -0.1419(3) 0.2118(3) 0.4676(2) 0.0244(7) Uani 1 1 d . . . . .
C4 C -0.2786(3) 0.1895(3) 0.4294(2) 0.0271(8) Uani 1 1 d . . . . .
C9 C -0.3216(4) 0.1846(3) 0.3451(2) 0.0335(9) Uani 1 1 d . . . . .
H9 H -0.260586 0.199963 0.311760 0.040 Uiso 1 1 calc R . . . .
C8 C -0.4521(4) 0.1578(4) 0.3097(3) 0.0419(10) Uani 1 1 d . . . . .
H8 H -0.479995 0.155800 0.252391 0.050 Uiso 1 1 calc R . . . .
C7 C -0.5419(4) 0.1339(4) 0.3569(3) 0.0456(11) Uani 1 1 d . . . . .
H7 H -0.631482 0.116064 0.332500 0.055 Uiso 1 1 calc R . . . .
C44 C -0.1333(4) 1.3467(4) 0.1348(3) 0.0448(11) Uani 1 1 d . . . . .
H44 H -0.193170 1.359584 0.161347 0.054 Uiso 1 1 calc R . . . .
C43 C -0.0303(4) 1.3327(4) 0.1798(2) 0.0362(9) Uani 1 1 d . . . . .
H43 H -0.019519 1.335514 0.237563 0.043 Uiso 1 1 calc R . . . .
C42 C 0.0570(4) 1.3146(3) 0.1420(2) 0.0294(8) Uani 1 1 d . . . . .
H42 H 0.129503 1.308253 0.174200 0.035 Uiso 1 1 calc R . . . .
C41 C 0.0397(3) 1.3056(3) 0.0563(2) 0.0272(8) Uani 1 1 d . . . . .
C32 C 0.1321(3) 1.2914(3) 0.0126(2) 0.0251(8) Uani 1 1 d . . . . .
C29 C 0.1806(3) 1.1227(3) 0.0711(2) 0.0243(7) Uani 1 1 d . . . . .
C28 C 0.0857(3) 1.0660(3) 0.1135(2) 0.0273(8) Uani 1 1 d . . . . .
H28 H 0.016756 1.087554 0.114757 0.033 Uiso 1 1 calc R . . . .
C27 C 0.0953(3) 0.9765(3) 0.1542(2) 0.0276(8) Uani 1 1 d . . . . .
H27 H 0.032271 0.936780 0.184554 0.033 Uiso 1 1 calc R . . . .
N2 N 0.0821(3) 0.2867(3) 0.49018(17) 0.0248(6) Uani 1 1 d . . . . .
C1 C 0.0343(3) 0.1932(3) 0.5313(2) 0.0244(7) Uani 1 1 d . . . . .
C2 C -0.1044(3) 0.1461(3) 0.5182(2) 0.0253(7) Uani 1 1 d . . . . .
H2 H -0.162711 0.080208 0.540386 0.030 Uiso 1 1 calc R . . . .
C6 C -0.5015(4) 0.1358(4) 0.4399(3) 0.0449(11) Uani 1 1 d . . . . .
H6 H -0.563896 0.117902 0.472453 0.054 Uiso 1 1 calc R . . . .
C5 C -0.3701(4) 0.1640(3) 0.4760(2) 0.0327(9) Uani 1 1 d . . . . .
H5 H -0.342775 0.165682 0.533287 0.039 Uiso 1 1 calc R . . . .
C10 C 0.1179(4) 0.1514(3) 0.5825(2) 0.0272(8) Uani 1 1 d . . . . .
C15 C 0.0642(4) 0.0751(4) 0.6357(2) 0.0348(9) Uani 1 1 d . . . . .
H15 H -0.026754 0.047010 0.636485 0.042 Uiso 1 1 calc R . . . .
C14 C 0.1425(5) 0.0393(4) 0.6878(3) 0.0438(10) Uani 1 1 d . . . . .
H14 H 0.104577 -0.012731 0.724070 0.053 Uiso 1 1 calc R . . . .
C13 C 0.2743(4) 0.0785(4) 0.6875(2) 0.0414(10) Uani 1 1 d . . . . .
H13 H 0.328074 0.055583 0.724287 0.050 Uiso 1 1 calc R . . . .
C12 C 0.3274(4) 0.1511(4) 0.6332(3) 0.0410(10) Uani 1 1 d . . . . .
H12 H 0.417516 0.176390 0.631574 0.049 Uiso 1 1 calc R . . . .
C11 C 0.2506(4) 0.1879(4) 0.5810(2) 0.0356(9) Uani 1 1 d . . . . .
H11 H 0.288467 0.238198 0.543903 0.043 Uiso 1 1 calc R . . . .
B1 B 0.2156(4) 0.3774(4) 0.4577(3) 0.0281(9) Uani 1 1 d . . . . .
C21 C 0.1462(3) 0.4486(3) 0.4105(2) 0.0242(7) Uani 1 1 d . . . . .
C20 C 0.1995(3) 0.5473(3) 0.3712(2) 0.0254(8) Uani 1 1 d . . . . .
H20 H 0.290385 0.580651 0.368720 0.030 Uiso 1 1 calc R . . . .
C49 C 0.3460(4) 0.4799(4) 0.5336(2) 0.0315(8) Uani 1 1 d . . . . .
H49A H 0.412859 0.543735 0.511587 0.047 Uiso 1 1 calc GR . . . .
H49B H 0.386343 0.435196 0.562725 0.047 Uiso 1 1 calc GR . . . .
H49C H 0.318125 0.523166 0.572751 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.2853(4) 0.7246(3) 0.2546(2) 0.0310(8) Uani 1 1 d . . . . .
H23 H 0.342990 0.688858 0.264883 0.037 Uiso 1 1 calc R . . . .
C24 C 0.3040(4) 0.8140(4) 0.2054(2) 0.0323(9) Uani 1 1 d . . . . .
H24 H 0.375517 0.844451 0.179680 0.039 Uiso 1 1 calc R . . . .
C48 C 0.3525(6) 1.0724(5) -0.0807(3) 0.0589(14) Uani 1 1 d . . . . .
H48A H 0.389220 1.016482 -0.066495 0.088 Uiso 1 1 calc GR . . . .
H48B H 0.403514 1.126710 -0.114360 0.088 Uiso 1 1 calc GR . . . .
H48C H 0.256925 1.019534 -0.112733 0.088 Uiso 1 1 calc GR . . . .
C37 C 0.3751(5) 1.4482(4) -0.2471(3) 0.0494(11) Uani 1 1 d . . . . .
H37 H 0.333390 1.462380 -0.296166 0.059 Uiso 1 1 calc R . . . .
C36 C 0.3002(4) 1.3938(4) -0.1936(2) 0.0403(10) Uani 1 1 d . . . . .
H36 H 0.207464 1.371085 -0.206047 0.048 Uiso 1 1 calc R . . . .
C33 C 0.1824(3) 1.3539(3) -0.0466(2) 0.0275(8) Uani 1 1 d . . . . .
H33 H 0.156580 1.408797 -0.071114 0.033 Uiso 1 1 calc R . . . .
C46 C -0.0630(4) 1.3224(4) 0.0118(2) 0.0344(9) Uani 1 1 d . . . . .
H46 H -0.073961 1.320404 -0.045896 0.041 Uiso 1 1 calc R . . . .
C45 C -0.1485(4) 1.3417(4) 0.0507(3) 0.0437(10) Uani 1 1 d . . . . .
H45 H -0.218931 1.351857 0.019422 0.052 Uiso 1 1 calc R . . . .
B2 B 0.3652(4) 1.1616(4) 0.0035(3) 0.0326(10) Uani 1 1 d . . . . .
C47 C 0.5177(4) 1.2587(5) 0.0630(3) 0.0605(15) Uani 1 1 d . . . . .
H47A H 0.557726 1.208793 0.084883 0.091 Uiso 1 1 calc GR . . . .
H47B H 0.514804 1.313926 0.109544 0.091 Uiso 1 1 calc GR . . . .
H47C H 0.572877 1.311990 0.030539 0.091 Uiso 1 1 calc GR . . . .


_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
S1 C25 1.729(3) . ?
S1 C22 1.730(3) . ?
N4 N3 1.367(4) . ?
N4 C34 1.340(4) . ?
N4 B2 1.648(5) . ?
N1 C16 1.427(4) . ?
N1 C3 1.361(4) . ?
N1 N2 1.376(4) . ?
N3 C32 1.361(4) . ?
N3 C29 1.434(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 B1 1.615(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(6) . ?
C38 C37 1.375(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(5) . ?
C40 H40 0.9500 . ?
C40 C35 1.386(5) . ?
C35 C34 1.466(5) . ?
C35 C36 1.394(5) . ?
C34 C33 1.391(5) . ?
C30 C31 1.387(5) . ?
C30 C29 1.386(5) . ?
C30 B2 1.604(5) . ?
C31 H31 0.9500 . ?
C31 C26 1.389(5) . ?
C26 C25 1.459(5) . ?
C26 C27 1.404(5) . ?
C25 C24 1.367(5) . ?
C22 C19 1.461(5) . ?
C22 C23 1.364(5) . ?
C19 C18 1.397(5) . ?
C19 C20 1.397(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(5) . ?
C16 C21 1.386(5) . ?
C3 C4 1.473(5) . ?
C3 C2 1.373(5) . ?
C4 C9 1.395(5) . ?
C4 C5 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.379(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.374(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.378(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.379(6) . ?
C44 C45 1.382(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.372(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.400(5) . ?
C41 C32 1.465(5) . ?
C41 C46 1.393(5) . ?
C32 C33 1.379(5) . ?
C29 C28 1.383(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(5) . ?
C27 H27 0.9500 . ?
N2 C1 1.350(4) . ?
N2 B1 1.672(5) . ?
C1 C2 1.395(5) . ?
C1 C10 1.476(5) . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.387(5) . ?
C5 H5 0.9500 . ?
C10 C15 1.386(5) . ?
C10 C11 1.396(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.376(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(5) . ?
C11 H11 0.9500 . ?
B1 C21 1.606(5) . ?
B1 C49 1.613(5) . ?
C21 C20 1.382(5) . ?
C20 H20 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.404(5) . ?
C24 H24 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 B2 1.608(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.382(6) . ?
C36 H36 0.9500 . ?
C33 H33 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.372(5) . ?
C45 H45 0.9500 . ?
B2 C47 1.621(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 S1 C22 93.32(16) . . ?
N3 N4 B2 110.2(3) . . ?
C34 N4 N3 107.4(3) . . ?
C34 N4 B2 142.4(3) . . ?
C3 N1 C16 137.2(3) . . ?
C3 N1 N2 110.8(3) . . ?
N2 N1 C16 111.8(3) . . ?
N4 N3 C29 111.9(3) . . ?
C32 N3 N4 110.3(3) . . ?
C32 N3 C29 137.4(3) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
B1 C50 H50A 109.5 . . ?
B1 C50 H50B 109.5 . . ?
B1 C50 H50C 109.5 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(4) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.1(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C35 120.8(4) . . ?
C35 C40 H40 119.6 . . ?
C40 C35 C34 123.5(3) . . ?
C40 C35 C36 118.3(3) . . ?
C36 C35 C34 118.1(3) . . ?
N4 C34 C35 125.7(3) . . ?
N4 C34 C33 108.4(3) . . ?
C33 C34 C35 125.8(3) . . ?
C31 C30 B2 130.1(3) . . ?
C29 C30 C31 117.1(3) . . ?
C29 C30 B2 112.7(3) . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C26 121.8(3) . . ?
C26 C31 H31 119.1 . . ?
C31 C26 C25 120.3(3) . . ?
C31 C26 C27 118.3(3) . . ?
C27 C26 C25 121.5(3) . . ?
C26 C25 S1 121.2(2) . . ?
C24 C25 S1 109.4(3) . . ?
C24 C25 C26 129.4(3) . . ?
C19 C22 S1 121.4(3) . . ?
C23 C22 S1 109.3(3) . . ?
C23 C22 C19 129.2(3) . . ?
C18 C19 C22 121.8(3) . . ?
C20 C19 C22 120.0(3) . . ?
C20 C19 C18 118.3(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.9(3) . . ?
C17 C18 H18 119.1 . . ?
C18 C17 H17 121.5 . . ?
C18 C17 C16 116.9(3) . . ?
C16 C17 H17 121.5 . . ?
C17 C16 N1 126.4(3) . . ?
C17 C16 C21 123.7(3) . . ?
C21 C16 N1 109.7(3) . . ?
N1 C3 C4 124.7(3) . . ?
N1 C3 C2 106.1(3) . . ?
C2 C3 C4 128.9(3) . . ?
C9 C4 C3 121.5(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 C9 118.6(3) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
C8 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.8(4) . . ?
C42 C43 H43 119.6 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C42 C41 C32 123.3(3) . . ?
C46 C41 C42 118.3(3) . . ?
C46 C41 C32 118.1(3) . . ?
N3 C32 C41 126.3(3) . . ?
N3 C32 C33 106.0(3) . . ?
C33 C32 C41 127.5(3) . . ?
C30 C29 N3 109.2(3) . . ?
C28 C29 N3 127.2(3) . . ?
C28 C29 C30 123.5(3) . . ?
C29 C28 H28 121.4 . . ?
C27 C28 C29 117.3(3) . . ?
C27 C28 H28 121.4 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
N1 N2 B1 109.3(2) . . ?
C1 N2 N1 106.4(3) . . ?
C1 N2 B1 143.5(3) . . ?
N2 C1 C2 108.7(3) . . ?
N2 C1 C10 124.7(3) . . ?
C2 C1 C10 126.6(3) . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C15 C10 C1 119.0(3) . . ?
C15 C10 C11 118.4(3) . . ?
C11 C10 C1 122.6(3) . . ?
C10 C15 H15 119.8 . . ?
C10 C15 C14 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.3(4) . . ?
C12 C13 H13 120.4 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C50 B1 N2 109.0(3) . . ?
C21 B1 C50 110.8(3) . . ?
C21 B1 N2 95.1(3) . . ?
C21 B1 C49 110.2(3) . . ?
C49 B1 C50 116.9(3) . . ?
C49 B1 N2 112.8(3) . . ?
C16 C21 B1 112.6(3) . . ?
C20 C21 C16 117.3(3) . . ?
C20 C21 B1 130.1(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
B1 C49 H49A 109.5 . . ?
B1 C49 H49B 109.5 . . ?
B1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C22 C23 H23 122.9 . . ?
C22 C23 C24 114.2(3) . . ?
C24 C23 H23 122.9 . . ?
C25 C24 C23 113.8(3) . . ?
C25 C24 H24 123.1 . . ?
C23 C24 H24 123.1 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
B2 C48 H48A 109.5 . . ?
B2 C48 H48B 109.5 . . ?
B2 C48 H48C 109.5 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.3(4) . . ?
C36 C37 H37 119.8 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C34 C33 H33 126.1 . . ?
C32 C33 C34 107.9(3) . . ?
C32 C33 H33 126.1 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.5(4) . . ?
C45 C46 H46 119.8 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
C30 B2 N4 95.3(3) . . ?
C30 B2 C48 114.8(3) . . ?
C30 B2 C47 108.0(3) . . ?
C48 B2 N4 110.5(3) . . ?
C48 B2 C47 116.0(4) . . ?
C47 B2 N4 110.2(3) . . ?
B2 C47 H47A 109.5 . . ?
B2 C47 H47B 109.5 . . ?
B2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vmd2pz2thiobme2
_database_code_depnum_ccdc_archive 'CCDC 1936278'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2019-06-25 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;
_audit_creation_date             2016-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H44 B2 N4 S2'
_chemical_formula_sum            'C54 H44 B2 N4 S2'
_chemical_formula_weight         834.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.0486(17)
_cell_length_b                   15.859(4)
_cell_length_c                   19.155(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.549(6)
_cell_angle_gamma                90
_cell_volume                     2131.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1360
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.65
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0923 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.7956.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1428
_diffrn_reflns_av_unetI/netI     0.1165
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27851
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.469
_diffrn_reflns_theta_min         1.670
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2151
_reflns_number_total             3937
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0097(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1524
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 1.27764(12) 0.41058(5) 0.52226(5) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.4713(4) 0.19420(16) 0.47206(13) 0.0317(7) Uani 1 1 d . . . . .
N2 N 0.4917(4) 0.16231(16) 0.53935(13) 0.0314(7) Uani 1 1 d . . . . .
C1 C 0.3327(4) 0.1514(2) 0.43237(18) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.2624(4) 0.0924(2) 0.47497(16) 0.0313(8) Uani 1 1 d . . . . .
H2 H 0.163154 0.053230 0.461992 0.038 Uiso 1 1 calc R . . . .
C3 C 0.3632(5) 0.1002(2) 0.54114(17) 0.0326(8) Uani 1 1 d . . . . .
C4 C 0.3323(4) 0.0504(2) 0.60344(17) 0.0330(8) Uani 1 1 d . . . . .
C5 C 0.2617(4) -0.0316(2) 0.59492(18) 0.0337(8) Uani 1 1 d . . . . .
H5 H 0.243023 -0.055355 0.549257 0.040 Uiso 1 1 calc R . . . .
C6 C 0.2188(5) -0.0782(2) 0.6516(2) 0.0442(9) Uani 1 1 d . . . . .
H6 H 0.169008 -0.133632 0.645082 0.053 Uiso 1 1 calc R . . . .
C7 C 0.2483(5) -0.0441(2) 0.7187(2) 0.0454(10) Uani 1 1 d . . . . .
H7 H 0.219632 -0.076464 0.758090 0.054 Uiso 1 1 calc R . . . .
C8 C 0.3183(5) 0.0353(2) 0.72793(19) 0.0427(9) Uani 1 1 d . . . . .
H8 H 0.338580 0.058285 0.773855 0.051 Uiso 1 1 calc R . . . .
C9 C 0.3603(5) 0.0833(2) 0.67077(18) 0.0393(9) Uani 1 1 d . . . . .
H9 H 0.408485 0.138873 0.677791 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2734(4) 0.1685(2) 0.35764(17) 0.0336(8) Uani 1 1 d . . . . .
C11 C 0.2918(5) 0.1054(2) 0.30942(18) 0.0384(9) Uani 1 1 d . . . . .
H11 H 0.345493 0.052759 0.324536 0.046 Uiso 1 1 calc R . . . .
C12 C 0.2328(5) 0.1179(2) 0.23881(19) 0.0466(10) Uani 1 1 d . . . . .
H12 H 0.247010 0.074655 0.205421 0.056 Uiso 1 1 calc R . . . .
C13 C 0.1532(5) 0.1943(3) 0.2183(2) 0.0500(10) Uani 1 1 d . . . . .
H13 H 0.113822 0.204048 0.170101 0.060 Uiso 1 1 calc R . . . .
C14 C 0.1298(5) 0.2568(2) 0.26648(19) 0.0459(10) Uani 1 1 d . . . . .
H14 H 0.071526 0.308659 0.251772 0.055 Uiso 1 1 calc R . . . .
C15 C 0.1907(5) 0.2441(2) 0.33564(18) 0.0376(9) Uani 1 1 d . . . . .
H15 H 0.175970 0.287615 0.368790 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6196(5) 0.25293(19) 0.46049(17) 0.0304(8) Uani 1 1 d . . . . .
C17 C 0.6378(5) 0.2970(2) 0.39962(18) 0.0373(9) Uani 1 1 d . . . . .
H17 H 0.547705 0.291149 0.359729 0.045 Uiso 1 1 calc R . . . .
C18 C 0.7936(5) 0.3505(2) 0.39904(17) 0.0365(9) Uani 1 1 d . . . . .
H18 H 0.809563 0.382035 0.357855 0.044 Uiso 1 1 calc R . . . .
C19 C 0.9268(4) 0.35922(19) 0.45696(17) 0.0307(8) Uani 1 1 d . . . . .
C20 C 0.8990(4) 0.3125(2) 0.51698(17) 0.0331(8) Uani 1 1 d . . . . .
H20 H 0.988864 0.317870 0.557014 0.040 Uiso 1 1 calc R . . . .
C21 C 0.7452(4) 0.25847(19) 0.52038(16) 0.0306(8) Uani 1 1 d . . . . .
C22 C 1.0956(4) 0.4138(2) 0.45494(17) 0.0322(8) Uani 1 1 d . . . . .
C23 C 1.1381(5) 0.4704(2) 0.40527(18) 0.0354(8) Uani 1 1 d . . . . .
H23 H 1.056283 0.481598 0.363942 0.042 Uiso 1 1 calc R . . . .
C24 C 1.3147(5) 0.5107(2) 0.42107(18) 0.0367(8) Uani 1 1 d . . . . .
H24 H 1.363667 0.551512 0.391235 0.044 Uiso 1 1 calc R . . . .
C25 C 1.4096(4) 0.48582(19) 0.48333(17) 0.0316(8) Uani 1 1 d . . . . .
C26 C 0.8297(5) 0.1278(2) 0.60812(19) 0.0419(9) Uani 1 1 d . . . . .
H26A H 0.850962 0.093276 0.567173 0.063 Uiso 1 1 calc GR . . . .
H26B H 0.775561 0.092678 0.643339 0.063 Uiso 1 1 calc GR . . . .
H26C H 0.951176 0.151650 0.628160 0.063 Uiso 1 1 calc GR . . . .
C27 C 0.6304(5) 0.2618(2) 0.64880(17) 0.0389(9) Uani 1 1 d . . . . .
H27A H 0.733154 0.302457 0.660561 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.614479 0.226286 0.689711 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.511345 0.292057 0.635169 0.058 Uiso 1 1 calc GR . . . .
B1 B 0.6833(5) 0.2034(2) 0.5845(2) 0.0329(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C22 1.730(3) . ?
S1 C25 1.726(3) . ?
N1 N2 1.379(3) . ?
N1 C1 1.360(4) . ?
N1 C16 1.433(4) . ?
N2 C3 1.342(4) . ?
N2 B1 1.664(4) . ?
C1 C2 1.366(4) . ?
C1 C10 1.477(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(4) . ?
C3 C4 1.465(4) . ?
C4 C5 1.395(4) . ?
C4 C9 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.359(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 C15 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(4) . ?
C16 C21 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C19 C20 1.398(4) . ?
C19 C22 1.475(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 B1 1.602(5) . ?
C22 C23 1.362(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(4) . ?
C25 C25 1.441(6) 3_866 ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 B1 1.617(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 B1 1.613(5) . ?

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
C25 S1 C22 92.82(16) . . ?
N2 N1 C16 111.8(2) . . ?
C1 N1 N2 110.1(2) . . ?
C1 N1 C16 137.2(3) . . ?
N1 N2 B1 110.4(2) . . ?
C3 N2 N1 106.5(2) . . ?
C3 N2 B1 142.2(3) . . ?
N1 C1 C2 106.9(3) . . ?
N1 C1 C10 124.8(3) . . ?
C2 C1 C10 128.3(3) . . ?
C1 C2 H2 126.3 . . ?
C1 C2 C3 107.4(3) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 C2 109.1(3) . . ?
N2 C3 C4 124.8(3) . . ?
C2 C3 C4 126.1(3) . . ?
C5 C4 C3 119.1(3) . . ?
C9 C4 C3 122.4(3) . . ?
C9 C4 C5 118.4(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 120.4(3) . . ?
C4 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C1 118.7(3) . . ?
C11 C10 C15 119.4(3) . . ?
C15 C10 C1 121.8(3) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C17 C16 N1 126.2(3) . . ?
C17 C16 C21 124.5(3) . . ?
C21 C16 N1 109.3(3) . . ?
C16 C17 H17 121.4 . . ?
C16 C17 C18 117.1(3) . . ?
C18 C17 H17 121.4 . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.9(3) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 117.8(3) . . ?
C18 C19 C22 121.5(3) . . ?
C20 C19 C22 120.7(3) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 C19 122.6(3) . . ?
C21 C20 H20 118.7 . . ?
C16 C21 C20 116.1(3) . . ?
C16 C21 B1 113.7(3) . . ?
C20 C21 B1 130.1(3) . . ?
C19 C22 S1 120.3(3) . . ?
C23 C22 S1 110.1(2) . . ?
C23 C22 C19 129.6(3) . . ?
C22 C23 H23 123.2 . . ?
C22 C23 C24 113.5(3) . . ?
C24 C23 H23 123.2 . . ?
C23 C24 H24 123.1 . . ?
C25 C24 C23 113.9(3) . . ?
C25 C24 H24 123.1 . . ?
C24 C25 S1 109.7(2) . . ?
C24 C25 C25 129.3(4) . 3_866 ?
C25 C25 S1 121.0(3) 3_866 . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
B1 C26 H26A 109.5 . . ?
B1 C26 H26B 109.5 . . ?
B1 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
B1 C27 H27A 109.5 . . ?
B1 C27 H27B 109.5 . . ?
B1 C27 H27C 109.5 . . ?
C21 B1 N2 94.7(2) . . ?
C21 B1 C26 113.9(3) . . ?
C21 B1 C27 111.9(3) . . ?
C26 B1 N2 108.6(3) . . ?
C27 B1 N2 112.7(3) . . ?
C27 B1 C26 113.6(3) . . ?

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
S1 C22 C23 C24 0.0(4) . . . . ?
N1 N2 C3 C2 0.4(4) . . . . ?
N1 N2 C3 C4 -178.3(3) . . . . ?
N1 N2 B1 C21 -1.6(3) . . . . ?
N1 N2 B1 C26 -118.8(3) . . . . ?
N1 N2 B1 C27 114.4(3) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
N1 C1 C10 C11 119.5(4) . . . . ?
N1 C1 C10 C15 -64.2(5) . . . . ?
N1 C16 C17 C18 -179.4(3) . . . . ?
N1 C16 C21 C20 179.2(3) . . . . ?
N1 C16 C21 B1 -3.2(4) . . . . ?
N2 N1 C1 C2 0.8(4) . . . . ?
N2 N1 C1 C10 -179.8(3) . . . . ?
N2 N1 C16 C17 -178.5(3) . . . . ?
N2 N1 C16 C21 1.9(4) . . . . ?
N2 C3 C4 C5 -152.7(3) . . . . ?
N2 C3 C4 C9 31.1(5) . . . . ?
C1 N1 N2 C3 -0.7(3) . . . . ?
C1 N1 N2 B1 170.8(3) . . . . ?
C1 N1 C16 C17 14.2(6) . . . . ?
C1 N1 C16 C21 -165.3(3) . . . . ?
C1 C2 C3 N2 0.1(4) . . . . ?
C1 C2 C3 C4 178.8(3) . . . . ?
C1 C10 C11 C12 178.1(3) . . . . ?
C1 C10 C15 C14 -177.2(3) . . . . ?
C2 C1 C10 C11 -61.2(5) . . . . ?
C2 C1 C10 C15 115.2(4) . . . . ?
C2 C3 C4 C5 28.8(5) . . . . ?
C2 C3 C4 C9 -147.4(3) . . . . ?
C3 N2 B1 C21 165.1(4) . . . . ?
C3 N2 B1 C26 47.9(5) . . . . ?
C3 N2 B1 C27 -78.9(5) . . . . ?
C3 C4 C5 C6 -175.6(3) . . . . ?
C3 C4 C9 C8 176.1(3) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C5 C4 C9 C8 -0.1(5) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C7 C8 C9 C4 -0.3(5) . . . . ?
C9 C4 C5 C6 0.7(5) . . . . ?
C10 C1 C2 C3 -179.9(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
C11 C10 C15 C14 -0.9(5) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C12 C13 C14 C15 1.7(5) . . . . ?
C13 C14 C15 C10 -0.8(5) . . . . ?
C15 C10 C11 C12 1.7(5) . . . . ?
C16 N1 N2 C3 -171.5(3) . . . . ?
C16 N1 N2 B1 0.0(3) . . . . ?
C16 N1 C1 C2 168.1(3) . . . . ?
C16 N1 C1 C10 -12.4(6) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C16 C21 B1 N2 2.9(3) . . . . ?
C16 C21 B1 C26 115.6(3) . . . . ?
C16 C21 B1 C27 -113.8(3) . . . . ?
C17 C16 C21 C20 -0.3(5) . . . . ?
C17 C16 C21 B1 177.2(3) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C17 C18 C19 C22 177.7(3) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C18 C19 C22 S1 -169.6(3) . . . . ?
C18 C19 C22 C23 9.7(5) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
C19 C20 C21 B1 -176.8(3) . . . . ?
C19 C22 C23 C24 -179.4(3) . . . . ?
C20 C19 C22 S1 8.5(4) . . . . ?
C20 C19 C22 C23 -172.2(3) . . . . ?
C20 C21 B1 N2 -180.0(3) . . . . ?
C20 C21 B1 C26 -67.2(4) . . . . ?
C20 C21 B1 C27 63.3(4) . . . . ?
C21 C16 C17 C18 0.0(5) . . . . ?
C22 S1 C25 C24 -0.4(3) . . . . ?
C22 S1 C25 C25 179.0(4) . . . 3_866 ?
C22 C19 C20 C21 -178.1(3) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 S1 0.5(4) . . . . ?
C23 C24 C25 C25 -178.9(4) . . . 3_866 ?
C25 S1 C22 C19 179.7(3) . . . . ?
C25 S1 C22 C23 0.2(3) . . . . ?
B1 N2 C3 C2 -166.6(4) . . . . ?
B1 N2 C3 C4 14.7(6) . . . . ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mukund_pz_dimer_flu
_database_code_depnum_ccdc_archive 'CCDC 1936276'
loop_
_audit_author_name
_audit_author_address
'Krishnan Venkatasubbaiah'
;NISER Bhubaneswar
India
;
_audit_update_record             
;
2019-06-25 deposited with the CCDC.	2019-09-17 downloaded from the CCDC.
;
_audit_creation_date             2016-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H72 B2 N4'
_chemical_formula_sum            'C71 H72 B2 N4'
_chemical_formula_weight         1002.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   13.4091(6)
_cell_length_b                   14.0249(7)
_cell_length_c                   19.5464(13)
_cell_angle_alpha                109.303(4)
_cell_angle_beta                 95.233(4)
_cell_angle_gamma                112.832(3)
_cell_volume                     3094.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3371
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0711 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8944.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.722
_diffrn_reflns_theta_min         1.141
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6707
_reflns_number_total             11760
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         11760
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0882P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C66, C67, C68, C69A, C70A, C71A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C67, C68, C69B, C70B, C71B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C70A(0.65) H70A(0.65) H70B(0.65) H68C(0.65) H68D(0.65) H68A(0.35)
 H68B(0.35) C69A(0.65) H69A(0.65) H69B(0.65) C71A(0.65) H71A(0.65) H71B(0.65)
 H71C(0.65) C70B(0.35) H70C(0.35) H70D(0.35) C71B(0.35) H71D(0.35) H71E(0.35)
 H71F(0.35) C69B(0.35) H69C(0.35) H69D(0.35)
4.a Secondary CH2 refined with riding coordinates:
 C70A(H70A,H70B), C66(H66A,H66B), C67(H67A,H67B), C68(H68C,H68D), C68(H68A,
 H68B), C69A(H69A,H69B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B),
 C63(H63A,H63B), C64(H64A,H64B), C70B(H70C,H70D), C69B(H69C,H69D)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C20(H20), C33(H33), C30(H30), C39(H39), C44(H44),
 C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C47(H47), C48(H48), C41(H41),
  C36(H36), C35(H35), C28(H28), C27(H27), C24(H24), C23(H23), C4AA(H4AA),
 C15(H15), C14(H14), C13(H13), C12(H12), C11(H11), C2AA(H2AA), C1AA(H1AA),
 C17(H17), C18(H18), C50(H50), C51(H51)
4.c Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C57(H57A,H57B,
 H57C), C56(H56A,H56B,H56C), C71A(H71A,H71B,H71C), C71B(H71D,H71E,H71F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.48020(15) 0.05514(14) -0.15514(9) 0.0310(4) Uani 1 1 d . . . . .
N4 N 1.33108(15) 1.51489(15) 0.42325(10) 0.0319(4) Uani 1 1 d . . . . .
N3 N 1.26002(14) 1.49905(14) 0.46895(9) 0.0299(4) Uani 1 1 d . . . . .
C70A C 0.8406(4) 0.8868(4) -0.1271(2) 0.0551(11) Uani 0.65 1 d . U P A 2
H70A H 0.827974 0.811883 -0.163155 0.066 Uiso 0.65 1 calc R . P A 2
H70B H 0.921157 0.938457 -0.114653 0.066 Uiso 0.65 1 calc R . P A 2
C7 C 0.1738(2) -0.1896(2) -0.06292(15) 0.0532(7) Uani 1 1 d . . . . .
H7 H 0.123000 -0.220988 -0.036623 0.064 Uiso 1 1 calc R . . . .
C8 C 0.2794(2) -0.1797(3) -0.04925(16) 0.0633(8) Uani 1 1 d . . . . .
H8 H 0.302373 -0.204126 -0.013440 0.076 Uiso 1 1 calc R . . . .
C9 C 0.3532(2) -0.1342(2) -0.08741(15) 0.0574(8) Uani 1 1 d . . . . .
H9 H 0.426841 -0.127633 -0.077661 0.069 Uiso 1 1 calc R . . . .
C0AA C 0.32169(19) -0.09815(18) -0.13948(12) 0.0335(5) Uani 1 1 d . . . . .
C3 C 0.40035(18) -0.05375(18) -0.18194(12) 0.0331(5) Uani 1 1 d . . . . .
C16 C 0.50774(18) 0.15982(17) -0.09436(11) 0.0296(5) Uani 1 1 d . . . . .
C21 C 0.59524(17) 0.24703(18) -0.10216(12) 0.0294(5) Uani 1 1 d . . . . .
C20 C 0.63155(18) 0.35448(18) -0.04676(12) 0.0312(5) Uani 1 1 d . . . . .
H20 H 0.691524 0.416161 -0.049861 0.037 Uiso 1 1 calc R . . . .
C19 C 0.58272(18) 0.37453(18) 0.01319(12) 0.0299(5) Uani 1 1 d . . . . .
C22 C 0.62148(18) 0.49150(17) 0.06964(11) 0.0302(5) Uani 1 1 d . . . . .
C33 C 0.73346(18) 0.56971(17) 0.08956(11) 0.0310(5) Uani 1 1 d . . . . .
H33 H 0.786090 0.546945 0.069051 0.037 Uiso 1 1 calc R . . . .
C32 C 0.76878(17) 0.68021(17) 0.13890(11) 0.0281(5) Uani 1 1 d . . . . .
C59 C 0.88511(17) 0.77818(17) 0.16362(12) 0.0292(5) Uani 1 1 d . . . . .
C31 C 0.86533(18) 0.87313(17) 0.21550(11) 0.0293(5) Uani 1 1 d . . . . .
C30 C 0.94234(18) 0.98362(18) 0.25718(12) 0.0320(5) Uani 1 1 d . . . . .
H30 H 1.017942 1.007743 0.254256 0.038 Uiso 1 1 calc R . . . .
C29 C 0.91025(18) 1.06090(18) 0.30390(11) 0.0291(5) Uani 1 1 d . . . . .
C34 C 0.99420(18) 1.17952(17) 0.34761(12) 0.0294(5) Uani 1 1 d . . . . .
C39 C 1.08030(18) 1.23191(18) 0.31784(12) 0.0318(5) Uani 1 1 d . . . . .
H39 H 1.079982 1.192448 0.267801 0.038 Uiso 1 1 calc R . . . .
C38 C 1.16674(18) 1.34018(18) 0.35905(11) 0.0311(5) Uani 1 1 d . . . . .
B2 B 1.2751(2) 1.4146(2) 0.33804(14) 0.0339(6) Uani 1 1 d . . . . .
C42 C 1.43077(18) 1.59975(17) 0.46742(12) 0.0318(5) Uani 1 1 d . . . . .
C43 C 1.52938(19) 1.64357(17) 0.43972(12) 0.0321(5) Uani 1 1 d . . . . .
C44 C 1.6334(2) 1.67293(19) 0.48194(14) 0.0408(6) Uani 1 1 d . . . . .
H44 H 1.639113 1.660382 0.526706 0.049 Uiso 1 1 calc R . . . .
C45 C 1.7293(2) 1.7205(2) 0.45947(16) 0.0511(7) Uani 1 1 d . . . . .
H45 H 1.800391 1.741559 0.489261 0.061 Uiso 1 1 calc R . . . .
C46 C 1.7216(2) 1.7372(2) 0.39435(16) 0.0534(7) Uani 1 1 d . . . . .
H46 H 1.787049 1.768727 0.378455 0.064 Uiso 1 1 calc R . . . .
C52 C 1.1799(2) 1.6085(2) 0.73216(14) 0.0461(7) Uani 1 1 d . . . . .
H52 H 1.151927 1.618603 0.775613 0.055 Uiso 1 1 calc R . . . .
C53 C 1.2678(2) 1.5801(2) 0.72875(13) 0.0457(6) Uani 1 1 d . . . . .
H53 H 1.299898 1.570753 0.769984 0.055 Uiso 1 1 calc R . . . .
C54 C 1.3093(2) 1.56531(19) 0.66602(12) 0.0381(6) Uani 1 1 d . . . . .
H54 H 1.369745 1.545938 0.664062 0.046 Uiso 1 1 calc R . . . .
C49 C 1.26212(18) 1.57887(17) 0.60559(11) 0.0305(5) Uani 1 1 d . . . . .
C40 C 1.31294(18) 1.57156(17) 0.54133(11) 0.0302(5) Uani 1 1 d . . . . .
C47 C 1.6181(3) 1.7079(2) 0.35203(15) 0.0579(8) Uani 1 1 d . . . . .
H47 H 1.612543 1.719750 0.306989 0.069 Uiso 1 1 calc R . . . .
C48 C 1.5227(2) 1.6617(2) 0.37450(13) 0.0502(7) Uani 1 1 d . . . . .
H48 H 1.451945 1.642156 0.344982 0.060 Uiso 1 1 calc R . . . .
C41 C 1.42101(19) 1.63591(18) 0.54123(12) 0.0326(5) Uani 1 1 d . . . . .
H41 H 1.478677 1.694486 0.583773 0.039 Uiso 1 1 calc R . . . .
C37 C 1.16087(17) 1.39420(17) 0.43118(11) 0.0284(5) Uani 1 1 d . . . . .
C36 C 1.07495(18) 1.34933(17) 0.46232(12) 0.0300(5) Uani 1 1 d . . . . .
H36 H 1.072812 1.391031 0.511143 0.036 Uiso 1 1 calc R . . . .
C35 C 0.99193(18) 1.24092(18) 0.41941(12) 0.0319(5) Uani 1 1 d . . . . .
H35 H 0.932102 1.207787 0.439502 0.038 Uiso 1 1 calc R . . . .
C28 C 0.79802(18) 1.02199(18) 0.30659(12) 0.0317(5) Uani 1 1 d . . . . .
H28 H 0.775041 1.072853 0.338384 0.038 Uiso 1 1 calc R . . . .
C27 C 0.71924(18) 0.91124(18) 0.26416(11) 0.0308(5) Uani 1 1 d . . . . .
H27 H 0.643297 0.887268 0.266227 0.037 Uiso 1 1 calc R . . . .
C26 C 0.75303(17) 0.83576(17) 0.21852(11) 0.0285(5) Uani 1 1 d . . . . .
C25 C 0.69229(17) 0.71488(17) 0.16955(11) 0.0270(5) Uani 1 1 d . . . . .
C24 C 0.58046(17) 0.63780(18) 0.15118(11) 0.0300(5) Uani 1 1 d . . . . .
H24 H 0.528234 0.660295 0.172569 0.036 Uiso 1 1 calc R . . . .
C23 C 0.54632(18) 0.52784(18) 0.10129(12) 0.0317(5) Uani 1 1 d . . . . .
H23 H 0.469690 0.475488 0.088129 0.038 Uiso 1 1 calc R . . . .
C66 C 0.92193(18) 0.80035(19) 0.09564(12) 0.0344(5) Uani 1 1 d . U . . .
H66A H 0.996643 0.865989 0.114022 0.041 Uiso 1 1 calc R . . . .
H66B H 0.930100 0.734214 0.062974 0.041 Uiso 1 1 calc R . . . .
C67 C 0.8445(2) 0.8228(2) 0.04836(14) 0.0471(7) Uani 1 1 d . U . . .
H67A H 0.767936 0.760952 0.033580 0.057 Uiso 1 1 calc R . . . .
H67B H 0.842479 0.893746 0.079107 0.057 Uiso 1 1 calc R . . . .
C68 C 0.8792(2) 0.8324(2) -0.02131(14) 0.0512(7) Uani 1 1 d . U . . .
H68C H 0.867149 0.757594 -0.057158 0.061 Uiso 0.65 1 calc R . P B 2
H68D H 0.959678 0.884724 -0.008196 0.061 Uiso 0.65 1 calc R . P B 2
H68A H 0.909329 0.777226 -0.040177 0.061 Uiso 0.35 1 calc R . P C 1
H68B H 0.942207 0.908306 -0.005580 0.061 Uiso 0.35 1 calc R . P C 1
C69A C 0.8098(5) 0.8766(5) -0.0577(3) 0.0495(12) Uani 0.65 1 d . U P A 2
H69A H 0.729380 0.824428 -0.069984 0.059 Uiso 0.65 1 calc R . P A 2
H69B H 0.822159 0.951313 -0.021507 0.059 Uiso 0.65 1 calc R . P A 2
C60 C 0.97399(18) 0.75819(19) 0.20478(12) 0.0339(5) Uani 1 1 d . . . . .
H60A H 0.980143 0.692824 0.169090 0.041 Uiso 1 1 calc R . . . .
H60B H 1.047049 0.824932 0.218931 0.041 Uiso 1 1 calc R . . . .
C61 C 0.95369(19) 0.7367(2) 0.27442(12) 0.0358(6) Uani 1 1 d . . . . .
H61A H 0.878775 0.673109 0.261952 0.043 Uiso 1 1 calc R . . . .
H61B H 0.954702 0.804383 0.312697 0.043 Uiso 1 1 calc R . . . .
C62 C 1.0416(2) 0.7090(2) 0.30656(13) 0.0400(6) Uani 1 1 d . . . . .
H62A H 1.037191 0.638901 0.268948 0.048 Uiso 1 1 calc R . . . .
H62B H 1.116543 0.770463 0.315424 0.048 Uiso 1 1 calc R . . . .
C63 C 1.0297(2) 0.6937(2) 0.37914(13) 0.0424(6) Uani 1 1 d . . . . .
H63A H 1.041002 0.766022 0.418052 0.051 Uiso 1 1 calc R . . . .
H63B H 0.952424 0.637187 0.371521 0.051 Uiso 1 1 calc R . . . .
C64 C 1.1106(2) 0.6561(2) 0.40754(14) 0.0475(7) Uani 1 1 d . . . . .
H64A H 1.089422 0.636840 0.450168 0.057 Uiso 1 1 calc R . . . .
H64B H 1.102977 0.586655 0.367270 0.057 Uiso 1 1 calc R . . . .
C65 C 1.2312(2) 0.7426(2) 0.43252(16) 0.0618(8) Uani 1 1 d . . . . .
H65A H 1.255621 0.756191 0.389446 0.093 Uiso 1 1 calc GR . . . .
H65B H 1.277432 0.714610 0.453852 0.093 Uiso 1 1 calc GR . . . .
H65C H 1.239205 0.813141 0.470522 0.093 Uiso 1 1 calc GR . . . .
C4AA C 0.4149(2) -0.10761(19) -0.25037(13) 0.0389(6) Uani 1 1 d . . . . .
H4AA H 0.371730 -0.184724 -0.283027 0.047 Uiso 1 1 calc R . . . .
C3AA C 0.50488(19) -0.02793(18) -0.26302(12) 0.0350(5) Uani 1 1 d . . . . .
N2 N 0.54486(15) 0.07109(15) -0.20420(10) 0.0328(4) Uani 1 1 d . . . . .
B1 B 0.6397(2) 0.2034(2) -0.17441(15) 0.0368(7) Uani 1 1 d . . . . .
C55 C 0.6286(2) 0.2503(2) -0.23783(13) 0.0467(7) Uani 1 1 d . . . . .
H55A H 0.550266 0.233171 -0.255134 0.070 Uiso 1 1 calc GR . . . .
H55B H 0.653866 0.214304 -0.280076 0.070 Uiso 1 1 calc GR . . . .
H55C H 0.674790 0.332172 -0.216996 0.070 Uiso 1 1 calc GR . . . .
C10 C 0.5531(2) -0.04127(19) -0.32848(13) 0.0390(6) Uani 1 1 d . . . . .
C15 C 0.4878(2) -0.0732(2) -0.39822(14) 0.0482(7) Uani 1 1 d . . . . .
H15 H 0.411690 -0.087090 -0.403661 0.058 Uiso 1 1 calc R . . . .
C14 C 0.5310(3) -0.0854(2) -0.46032(15) 0.0543(7) Uani 1 1 d . . . . .
H14 H 0.484968 -0.106877 -0.507889 0.065 Uiso 1 1 calc R . . . .
C13 C 0.6404(3) -0.0665(2) -0.45334(17) 0.0595(8) Uani 1 1 d . . . . .
H13 H 0.670480 -0.074635 -0.495900 0.071 Uiso 1 1 calc R . . . .
C12 C 0.7061(3) -0.0358(3) -0.38432(18) 0.0747(10) Uani 1 1 d . . . . .
H12 H 0.781703 -0.023529 -0.379335 0.090 Uiso 1 1 calc R . . . .
C11 C 0.6631(2) -0.0225(2) -0.32220(16) 0.0631(8) Uani 1 1 d . . . . .
H11 H 0.709698 -0.000224 -0.274644 0.076 Uiso 1 1 calc R . . . .
C2AA C 0.1407(2) -0.1546(2) -0.11439(15) 0.0532(7) Uani 1 1 d . . . . .
H2AA H 0.066845 -0.161818 -0.123977 0.064 Uiso 1 1 calc R . . . .
C1AA C 0.2148(2) -0.1086(2) -0.15259(13) 0.0442(6) Uani 1 1 d . . . . .
H1AA H 0.191422 -0.084097 -0.188187 0.053 Uiso 1 1 calc R . . . .
C17 C 0.45632(19) 0.17428(18) -0.03594(12) 0.0331(5) Uani 1 1 d . . . . .
H17 H 0.396873 0.112229 -0.032793 0.040 Uiso 1 1 calc R . . . .
C18 C 0.49499(18) 0.28267(18) 0.01762(12) 0.0338(5) Uani 1 1 d . . . . .
H18 H 0.461356 0.295198 0.058351 0.041 Uiso 1 1 calc R . . . .
C58 C 1.2419(2) 1.4598(2) 0.27764(12) 0.0454(7) Uani 1 1 d . . . . .
H58A H 1.212451 1.513369 0.300481 0.068 Uiso 1 1 calc GR . . . .
H58B H 1.184712 1.395956 0.233975 0.068 Uiso 1 1 calc GR . . . .
H58C H 1.308318 1.497411 0.261859 0.068 Uiso 1 1 calc GR . . . .
C57 C 1.3581(2) 1.3581(2) 0.31611(13) 0.0451(6) Uani 1 1 d . . . . .
H57A H 1.426905 1.413469 0.311934 0.068 Uiso 1 1 calc GR . . . .
H57B H 1.321513 1.292758 0.268057 0.068 Uiso 1 1 calc GR . . . .
H57C H 1.376480 1.333604 0.355025 0.068 Uiso 1 1 calc GR . . . .
C50 C 1.17401(19) 1.60769(18) 0.60960(13) 0.0363(6) Uani 1 1 d . . . . .
H50 H 1.141706 1.617558 0.568696 0.044 Uiso 1 1 calc R . . . .
C51 C 1.1332(2) 1.62208(19) 0.67273(14) 0.0421(6) Uani 1 1 d . . . . .
H51 H 1.072675 1.641382 0.675035 0.051 Uiso 1 1 calc R . . . .
C56 C 0.7623(2) 0.2136(2) -0.14894(15) 0.0565(8) Uani 1 1 d . . . . .
H56A H 0.815000 0.293032 -0.119857 0.085 Uiso 1 1 calc GR . . . .
H56B H 0.786947 0.183509 -0.193416 0.085 Uiso 1 1 calc GR . . . .
H56C H 0.759737 0.170481 -0.118047 0.085 Uiso 1 1 calc GR . . . .
C71A C 0.7737(5) 0.9306(4) -0.1633(3) 0.0716(14) Uani 0.65 1 d . U P A 2
H71A H 0.790530 0.927745 -0.211526 0.107 Uiso 0.65 1 calc GR . P A 2
H71B H 0.793579 1.008698 -0.130529 0.107 Uiso 0.65 1 calc GR . P A 2
H71C H 0.693736 0.883726 -0.171488 0.107 Uiso 0.65 1 calc GR . P A 2
C70B C 0.7655(7) 0.9148(7) -0.0679(5) 0.053(2) Uani 0.35 1 d . U P A 1
H70C H 0.742240 0.924171 -0.020416 0.064 Uiso 0.35 1 calc R . P A 1
H70D H 0.833986 0.983975 -0.058724 0.064 Uiso 0.35 1 calc R . P A 1
C71B C 0.6744(7) 0.9018(7) -0.1263(4) 0.058(2) Uani 0.35 1 d . U P A 1
H71D H 0.693089 0.884039 -0.174854 0.087 Uiso 0.35 1 calc GR . P A 1
H71E H 0.667354 0.972336 -0.112123 0.087 Uiso 0.35 1 calc GR . P A 1
H71F H 0.603446 0.840561 -0.130026 0.087 Uiso 0.35 1 calc GR . P A 1
C69B C 0.7920(8) 0.8150(8) -0.0907(5) 0.049(2) Uani 0.35 1 d . U P A 1
H69C H 0.824461 0.810205 -0.134480 0.059 Uiso 0.35 1 calc R . P A 1
H69D H 0.722936 0.744208 -0.104480 0.059 Uiso 0.35 1 calc R . P A 1


_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
C70Ab H70A 0.9900 . ?
C70Ab H70B 0.9900 . ?
N1 C3 1.361(3) . ?
N1 C16 1.432(3) . ?
C70Ab C69A 1.488(6) . ?
C69Ab H69A 0.9900 . ?
C69Ab H69B 0.9900 . ?
N1 N2 1.365(2) . ?
C70Ab C71A 1.511(6) . ?
C71Ab H71A 0.9800 . ?
C71Ab H71B 0.9800 . ?
C71Ab H71C 0.9800 . ?
C70Ba H70C 0.9900 . ?
C70Ba H70D 0.9900 . ?
C70Ba C71B 1.505(11) . ?
C71Ba H71D 0.9800 . ?
C71Ba H71E 0.9800 . ?
C71Ba H71F 0.9800 . ?
C70Ba C69B 1.512(11) . ?
C69Ba H69C 0.9900 . ?
C69Ba H69D 0.9900 . ?
N4 N3 1.370(2) . ?
N4 B2 1.649(3) . ?
N4 C42 1.351(3) . ?
N3 C40 1.358(3) . ?
N3 C37 1.436(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(4) . ?
C7 C2AA 1.366(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C0AA 1.378(3) . ?
C0AA C3 1.477(3) . ?
C0AA C1AA 1.374(3) . ?
C3 C4AA 1.375(3) . ?
C16 C21 1.392(3) . ?
C16 C17 1.386(3) . ?
C21 C20 1.391(3) . ?
C21 B1 1.610(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.395(3) . ?
C19 C22 1.489(3) . ?
C19 C18 1.403(3) . ?
C22 C33 1.394(3) . ?
C22 C23 1.401(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.384(3) . ?
C32 C59 1.522(3) . ?
C32 C25 1.398(3) . ?
C59 C31 1.517(3) . ?
C59 C66 1.543(3) . ?
C59 C60 1.543(3) . ?
C31 C30 1.379(3) . ?
C31 C26 1.403(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.405(3) . ?
C29 C34 1.482(3) . ?
C29 C28 1.400(3) . ?
C34 C39 1.399(3) . ?
C34 C35 1.393(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.398(3) . ?
C38 B2 1.608(3) . ?
C38 C37 1.389(3) . ?
B2 C58 1.616(3) . ?
B2 C57 1.612(4) . ?
C42 C43 1.462(3) . ?
C42 C41 1.399(3) . ?
C43 C44 1.384(3) . ?
C43 C48 1.382(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(4) . ?
C52 C51 1.373(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(3) . ?
C54 H54 0.9500 . ?
C54 C49 1.392(3) . ?
C49 C40 1.476(3) . ?
C49 C50 1.390(3) . ?
C40 C41 1.379(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(3) . ?
C48 H48 0.9500 . ?
C41 H41 0.9500 . ?
C37 C36 1.383(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.388(3) . ?
C35 H35 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.394(3) . ?
C26 C25 1.472(3) . ?
C25 C24 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.517(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.509(3) . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69A 1.540(6) . ?
C68 C69B 1.592(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.514(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.522(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.517(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.513(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.506(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C4AA H4AA 0.9500 . ?
C4AA C3AA 1.399(3) . ?
C3AA N2 1.339(3) . ?
C3AA C10 1.475(3) . ?
N2 B1 1.649(3) . ?
B1 C55 1.605(4) . ?
B1 C56 1.610(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C10 C15 1.378(3) . ?
C10 C11 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.370(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.373(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(4) . ?
C11 H11 0.9500 . ?
C2AA H2AA 0.9500 . ?
C2AA C1AA 1.384(3) . ?
C1AA H1AA 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.381(3) . ?
C51 H51 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C71Ab C70Ab H70A 109.1 . . ?
C3 N1 C16 137.80(19) . . ?
C3 N1 N2 110.75(17) . . ?
N2 N1 C16 111.00(16) . . ?
N3 N4 B2 111.70(16) . . ?
C42 N4 N3 106.76(17) . . ?
C42 N4 B2 140.55(18) . . ?
N4 N3 C37 110.85(16) . . ?
C40 N3 N4 111.03(17) . . ?
C40 N3 C37 135.82(18) . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C2AA 120.1(2) . . ?
C69Ab C70Ab H70A 109.1 . . ?
H70Ab C70Ab H70B 107.9 . . ?
C71Ab C70Ab H70B 109.1 . . ?
C69Ab C70Ab H70B 109.1 . . ?
C70Ab C69Ab C68 111.6(4) . . ?
C70Ba C69Ba C68 107.9(7) . . ?
C70Ab C69Ab H69A 109.3 . . ?
C70Ab C69Ab H69B 109.3 . . ?
C2AA C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.5 . . ?
C0AA C9 C8 120.9(3) . . ?
C0AA C9 H9 119.5 . . ?
C9 C0AA C3 120.2(2) . . ?
C1AA C0AA C9 118.4(2) . . ?
C1AA C0AA C3 121.4(2) . . ?
N1 C3 C0AA 123.3(2) . . ?
N1 C3 C4AA 106.1(2) . . ?
C4AA C3 C0AA 130.5(2) . . ?
H69Ab C69Ab H69B 108.0 . . ?
C69Ab C70Ab C71A 112.4(4) . . ?
C70Ab C71Ab H71A 109.5 . . ?
C70Ab C71Ab H71B 109.5 . . ?
H71Ab C71Ab H71B 109.5 . . ?
H71Bb C71Ab H71C 109.5 . . ?
C70Ab C71Ab H71C 109.5 . . ?
H71Ab C71Ab H71C 109.5 . . ?
C71Ba C70Ba H70C 109.1 . . ?
C69Ba C70Ba H70C 109.1 . . ?
C69Ba C70Ba H70D 109.1 . . ?
H70Ca C70Ba H70D 107.8 . . ?
C71Ba C70Ba H70D 109.1 . . ?
C70Ba C71Ba H71D 109.5 . . ?
H71Da C71Ba H71E 109.5 . . ?
C70Ba C71Ba H71E 109.5 . . ?
H71Da C71Ba H71F 109.5 . . ?
H71Ea C71Ba H71F 109.5 . . ?
C70Ba C71Ba H71F 109.5 . . ?
C71Ba C70Ba C69B 112.7(7) . . ?
C70Ba C69Ba H69C 110.1 . . ?
H69Ca C69Ba H69D 108.4 . . ?
C70Ba C69Ba H69D 110.1 . . ?
C69Ab C68 H68C 109.7 . . ?
C69Ab C68 H68D 109.7 . . ?
H68Cb C68 H68D 108.2 . . ?
C69Ba C68 H68A 107.1 . . ?
C69Ba C68 H68B 107.1 . . ?
H68Aa C68 H68B 106.8 . . ?
C21 C16 N1 109.83(18) . . ?
C17 C16 N1 126.00(19) . . ?
C17 C16 C21 124.17(19) . . ?
C16 C21 B1 112.61(19) . . ?
C20 C21 C16 116.40(19) . . ?
C20 C21 B1 130.96(19) . . ?
C21 C20 H20 118.9 . . ?
C21 C20 C19 122.12(19) . . ?
C19 C20 H20 118.9 . . ?
C20 C19 C22 120.27(19) . . ?
C20 C19 C18 118.46(19) . . ?
C18 C19 C22 121.25(19) . . ?
C33 C22 C19 120.5(2) . . ?
C33 C22 C23 118.12(19) . . ?
C23 C22 C19 121.34(19) . . ?
C22 C33 H33 119.7 . . ?
C32 C33 C22 120.7(2) . . ?
C32 C33 H33 119.7 . . ?
C33 C32 C59 128.12(19) . . ?
C33 C32 C25 120.29(19) . . ?
C25 C32 C59 111.51(18) . . ?
C32 C59 C66 110.59(17) . . ?
C32 C59 C60 112.79(17) . . ?
C31 C59 C32 100.87(17) . . ?
C31 C59 C66 112.21(18) . . ?
C31 C59 C60 111.80(17) . . ?
C66 C59 C60 108.51(18) . . ?
C30 C31 C59 128.0(2) . . ?
C30 C31 C26 120.6(2) . . ?
C26 C31 C59 111.37(18) . . ?
C31 C30 H30 119.6 . . ?
C31 C30 C29 120.7(2) . . ?
C29 C30 H30 119.6 . . ?
C30 C29 C34 119.80(19) . . ?
C28 C29 C30 117.86(19) . . ?
C28 C29 C34 122.33(19) . . ?
C39 C34 C29 120.13(19) . . ?
C35 C34 C29 121.67(19) . . ?
C35 C34 C39 118.2(2) . . ?
C34 C39 H39 118.8 . . ?
C38 C39 C34 122.4(2) . . ?
C38 C39 H39 118.8 . . ?
C39 C38 B2 131.11(19) . . ?
C37 C38 C39 115.9(2) . . ?
C37 C38 B2 112.98(18) . . ?
C38 B2 N4 94.35(16) . . ?
C38 B2 C58 111.6(2) . . ?
C38 B2 C57 115.2(2) . . ?
C58 B2 N4 112.07(19) . . ?
C57 B2 N4 109.21(19) . . ?
C57 B2 C58 113.07(19) . . ?
N4 C42 C43 123.90(19) . . ?
N4 C42 C41 108.30(19) . . ?
C41 C42 C43 127.8(2) . . ?
C44 C43 C42 119.0(2) . . ?
C48 C43 C42 122.1(2) . . ?
C48 C43 C44 118.8(2) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.5(2) . . ?
C47 C46 H46 120.2 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(2) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(2) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C49 119.7(2) . . ?
C49 C54 H54 120.2 . . ?
C54 C49 C40 119.1(2) . . ?
C50 C49 C54 119.3(2) . . ?
C50 C49 C40 121.4(2) . . ?
N3 C40 C49 125.89(19) . . ?
N3 C40 C41 105.95(18) . . ?
C41 C40 C49 128.16(19) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 C43 120.4(3) . . ?
C47 C48 H48 119.8 . . ?
C42 C41 H41 126.0 . . ?
C40 C41 C42 107.96(19) . . ?
C40 C41 H41 126.0 . . ?
C38 C37 N3 109.59(18) . . ?
C36 C37 N3 125.91(19) . . ?
C36 C37 C38 124.4(2) . . ?
C37 C36 H36 121.3 . . ?
C37 C36 C35 117.36(19) . . ?
C35 C36 H36 121.3 . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.6(2) . . ?
C36 C35 H35 119.2 . . ?
C29 C28 H28 119.0 . . ?
C27 C28 C29 122.0(2) . . ?
C27 C28 H28 119.0 . . ?
C28 C27 H27 120.4 . . ?
C28 C27 C26 119.2(2) . . ?
C26 C27 H27 120.4 . . ?
C31 C26 C25 108.12(18) . . ?
C27 C26 C31 119.57(19) . . ?
C27 C26 C25 132.3(2) . . ?
C32 C25 C26 108.09(18) . . ?
C24 C25 C32 119.94(19) . . ?
C24 C25 C26 132.0(2) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.1(2) . . ?
C23 C24 H24 120.5 . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 121.9(2) . . ?
C24 C23 H23 119.0 . . ?
C59 C66 H66A 108.3 . . ?
C59 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C67 C66 C59 116.05(19) . . ?
C67 C66 H66A 108.3 . . ?
C67 C66 H66B 108.3 . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C68 C69Ab H69A 109.3 . . ?
C68 C69Ab H69B 109.3 . . ?
C68 C69Ba H69C 110.1 . . ?
C68 C69Ba H69D 110.1 . . ?
C68 C67 C66 113.4(2) . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C67 C68 H68C 109.7 . . ?
C67 C68 H68D 109.7 . . ?
C67 C68 H68A 107.1 . . ?
C67 C68 H68B 107.1 . . ?
C67 C68 C69A 109.6(3) . . ?
C67 C68 C69B 121.0(4) . . ?
C59 C60 H60A 108.2 . . ?
C59 C60 H60B 108.2 . . ?
H60A C60 H60B 107.3 . . ?
C61 C60 C59 116.53(18) . . ?
C61 C60 H60A 108.2 . . ?
C61 C60 H60B 108.2 . . ?
C60 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
C60 C61 C62 111.77(19) . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C61 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C63 C62 C61 114.15(19) . . ?
C63 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C62 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C64 C63 C62 114.2(2) . . ?
C64 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
C63 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C65 C64 C63 114.4(2) . . ?
C65 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C3 C4AA H4AA 126.3 . . ?
C3 C4AA C3AA 107.4(2) . . ?
C3AA C4AA H4AA 126.3 . . ?
C4AA C3AA C10 129.3(2) . . ?
N2 C3AA C4AA 108.9(2) . . ?
N2 C3AA C10 121.79(19) . . ?
N1 N2 B1 111.78(16) . . ?
C3AA N2 N1 106.84(17) . . ?
C3AA N2 B1 141.29(19) . . ?
C21 B1 N2 94.55(17) . . ?
C55 B1 C21 117.1(2) . . ?
C55 B1 N2 109.37(19) . . ?
C55 B1 C56 113.7(2) . . ?
C56 B1 C21 110.3(2) . . ?
C56 B1 N2 110.2(2) . . ?
B1 C55 H55A 109.5 . . ?
B1 C55 H55B 109.5 . . ?
B1 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C15 C10 C3AA 119.9(2) . . ?
C15 C10 C11 118.3(2) . . ?
C11 C10 C3AA 121.8(2) . . ?
C10 C15 H15 119.4 . . ?
C10 C15 C14 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C2AA H2AA 120.0 . . ?
C7 C2AA C1AA 120.0(3) . . ?
C1AA C2AA H2AA 120.0 . . ?
C0AA C1AA C2AA 120.6(2) . . ?
C0AA C1AA H1AA 119.7 . . ?
C2AA C1AA H1AA 119.7 . . ?
C16 C17 H17 121.3 . . ?
C18 C17 C16 117.3(2) . . ?
C18 C17 H17 121.3 . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.5(2) . . ?
C17 C18 H18 119.2 . . ?
B2 C58 H58A 109.5 . . ?
B2 C58 H58B 109.5 . . ?
B2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
B2 C57 H57A 109.5 . . ?
B2 C57 H57B 109.5 . . ?
B2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(2) . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 120.1(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
B1 C56 H56A 109.5 . . ?
B1 C56 H56B 109.5 . . ?
B1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_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 0.000 0.000 0.500 102.1 12.1 ?
2 0.000 0.500 0.000 264.0 40.7 ?

_shelx_SHELXL_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'
