# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1975082'
loop_
_audit_author_name
_audit_author_address
'Rajendra Prasad Nandi'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H34 B1 N1 Br2'
_chemical_formula_sum            'C18 H17 B0.50 Br N0.50'
_chemical_formula_weight         325.64

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.682(5)
_cell_length_b                   14.346(3)
_cell_length_c                   12.215(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.682(6)
_cell_angle_gamma                90
_cell_volume                     3336.2(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6151
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      22.54

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.453
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49667
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_av_R_equivalents  0.1495
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.323
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3839
_reflns_number_gt                1568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX v2014.1'
_computing_publication_material  'WinGX v2014.1'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0390P)²+5.5501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3839
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1952
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1323
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.26510(3) 0.47172(4) 0.43100(5) 0.1120(3) Uani 1 1 d . . . . .
C1 C 0.7725(2) 1.2842(4) 0.7941(5) 0.115(2) Uani 1 1 d . . . . .
H1A H 0.770553 1.322312 0.728765 0.173 Uiso 1 1 calc R U . . .
H1B H 0.808957 1.238462 0.800936 0.173 Uiso 1 1 calc R U . . .
H1C H 0.782373 1.322671 0.860605 0.173 Uiso 1 1 calc R U . . .
C2 C 0.7022(2) 1.2353(3) 0.7815(5) 0.0705(13) Uani 1 1 d . . . . .
C3 C 0.6624(2) 1.2508(3) 0.8566(4) 0.0689(12) Uani 1 1 d . . . . .
H3 H 0.679212 1.291610 0.916507 0.083 Uiso 1 1 calc R U . . .
C4 C 0.5981(2) 1.2082(3) 0.8473(3) 0.0574(11) Uani 1 1 d . . . . .
C5 C 0.57163(18) 1.1441(2) 0.7594(3) 0.0466(9) Uani 1 1 d . . . . .
C10 C 0.500000 0.9834(4) 0.750000 0.0420(12) Uani 1 2 d S T P . .
C11 C 0.43807(18) 0.9309(3) 0.7159(3) 0.0478(10) Uani 1 1 d . . . . .
H11 H 0.395474 0.962199 0.692577 0.057 Uiso 1 1 calc R U . . .
C12 C 0.43776(18) 0.8351(3) 0.7155(3) 0.0522(10) Uani 1 1 d . . . . .
H12 H 0.395386 0.803274 0.691806 0.063 Uiso 1 1 calc R U . . .
C13 C 0.500000 0.7852(3) 0.750000 0.0480(14) Uani 1 2 d S T P . .
N1 N 0.500000 0.6877(3) 0.750000 0.0604(13) Uani 1 2 d S T P . .
C14 C 0.44510(19) 0.6373(3) 0.6755(3) 0.0566(11) Uani 1 1 d . . . . .
C19 C 0.4245(2) 0.6582(3) 0.5618(4) 0.0687(12) Uani 1 1 d . . . . .
H19 H 0.447012 0.705868 0.533116 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3711(2) 0.6098(3) 0.4902(4) 0.0755(13) Uani 1 1 d . . . . .
H18 H 0.357341 0.625322 0.413836 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3381(2) 0.5390(3) 0.5308(4) 0.0706(13) Uani 1 1 d . . . . .
C16 C 0.3575(3) 0.5171(3) 0.6436(4) 0.0917(16) Uani 1 1 d . . . . .
H16 H 0.334849 0.469280 0.671682 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4110(3) 0.5665(3) 0.7155(4) 0.0849(15) Uani 1 1 d . . . . .
H15 H 0.424020 0.551650 0.792099 0.102 Uiso 1 1 calc R U . . .
C8 C 0.5579(2) 1.2312(4) 0.9348(4) 0.0973(17) Uani 1 1 d . . . . .
H8A H 0.550607 1.175234 0.973364 0.146 Uiso 1 1 calc R U . . .
H8B H 0.513301 1.258000 0.897781 0.146 Uiso 1 1 calc R U . . .
H8C H 0.584372 1.274896 0.988502 0.146 Uiso 1 1 calc R U . . .
C7 C 0.6763(2) 1.1741(3) 0.6947(4) 0.0707(13) Uani 1 1 d . . . . .
H7 H 0.702334 1.163155 0.642189 0.085 Uiso 1 1 calc R U . . .
C6 C 0.6131(2) 1.1279(3) 0.6821(3) 0.0553(10) Uani 1 1 d . . . . .
C9 C 0.5896(2) 1.0631(3) 0.5816(4) 0.0832(14) Uani 1 1 d . . . . .
H9A H 0.612612 1.080158 0.524022 0.125 Uiso 1 1 calc R U . . .
H9B H 0.539659 1.067954 0.551986 0.125 Uiso 1 1 calc R U . . .
H9C H 0.601658 1.000073 0.605186 0.125 Uiso 1 1 calc R U . . .
B1 B 0.500000 1.0909(4) 0.750000 0.0430(15) Uani 1 2 d S T 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
Br1 C17 1.896(4) . ?
C1 C2 1.524(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.368(6) . ?
C2 C7 1.372(6) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(5) . ?
C4 C8 1.519(6) . ?
C5 C6 1.414(5) . ?
C5 B1 1.582(5) . ?
C10 C11 1.403(4) 2_656 ?
C10 C11 1.403(4) . ?
C10 B1 1.542(8) . ?
C11 C12 1.374(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9300 . ?
C13 N1 1.399(6) . ?
N1 C14 1.421(4) 2_656 ?
N1 C14 1.421(4) . ?
C14 C15 1.373(6) . ?
C14 C19 1.378(5) . ?
C19 C18 1.373(5) . ?
C19 H19 0.9300 . ?
C18 C17 1.364(6) . ?
C18 H18 0.9300 . ?
C17 C16 1.370(6) . ?
C16 C15 1.383(6) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 C6 1.384(6) . ?
C7 H7 0.9300 . ?
C6 C9 1.515(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 117.3(4) . . ?
C3 C2 C1 121.2(5) . . ?
C7 C2 C1 121.5(5) . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 C8 118.4(4) . . ?
C5 C4 C8 121.3(4) . . ?
C4 C5 C6 116.8(4) . . ?
C4 C5 B1 121.4(3) . . ?
C6 C5 B1 121.7(3) . . ?
C11 C10 C11 115.1(5) 2_656 . ?
C11 C10 B1 122.5(2) 2_656 . ?
C11 C10 B1 122.5(2) . . ?
C12 C11 C10 122.7(4) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C12 118.0(5) 2_656 . ?
C12 C13 N1 121.0(2) 2_656 . ?
C12 C13 N1 121.0(2) . . ?
C13 N1 C14 120.6(2) . 2_656 ?
C13 N1 C14 120.6(2) . . ?
C14 N1 C14 118.8(4) 2_656 . ?
C15 C14 C19 118.3(4) . . ?
C15 C14 N1 120.6(4) . . ?
C19 C14 N1 121.1(4) . . ?
C18 C19 C14 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 Br1 119.9(3) . . ?
C16 C17 Br1 120.1(4) . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 C6 122.7(4) . . ?
C2 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 C9 117.7(4) . . ?
C5 C6 C9 122.2(4) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 B1 C5 118.9(2) . . ?
C10 B1 C5 118.9(2) . 2_656 ?
C5 B1 C5 122.2(5) . 2_656 ?

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
C7 C2 C3 C4 -0.6(6) . . . . ?
C1 C2 C3 C4 179.5(4) . . . . ?
C2 C3 C4 C5 1.6(6) . . . . ?
C2 C3 C4 C8 -179.3(4) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C8 C4 C5 C6 179.8(4) . . . . ?
C3 C4 C5 B1 177.1(4) . . . . ?
C8 C4 C5 B1 -2.0(6) . . . . ?
C11 C10 C11 C12 -0.1(3) 2_656 . . . ?
B1 C10 C11 C12 179.9(3) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C12 -0.1(3) . . . 2_656 ?
C11 C12 C13 N1 179.9(3) . . . . ?
C12 C13 N1 C14 26.0(3) 2_656 . . 2_656 ?
C12 C13 N1 C14 -154.0(3) . . . 2_656 ?
C12 C13 N1 C14 -154.0(3) 2_656 . . . ?
C12 C13 N1 C14 26.0(3) . . . . ?
C13 N1 C14 C15 -130.4(3) . . . . ?
C14 N1 C14 C15 49.6(3) 2_656 . . . ?
C13 N1 C14 C19 49.3(4) . . . . ?
C14 N1 C14 C19 -130.7(4) 2_656 . . . ?
C15 C14 C19 C18 0.1(7) . . . . ?
N1 C14 C19 C18 -179.5(4) . . . . ?
C14 C19 C18 C17 -0.8(7) . . . . ?
C19 C18 C17 C16 1.1(7) . . . . ?
C19 C18 C17 Br1 -179.4(3) . . . . ?
C18 C17 C16 C15 -0.6(8) . . . . ?
Br1 C17 C16 C15 179.8(4) . . . . ?
C19 C14 C15 C16 0.4(7) . . . . ?
N1 C14 C15 C16 -180.0(4) . . . . ?
C17 C16 C15 C14 -0.1(8) . . . . ?
C3 C2 C7 C6 -0.7(6) . . . . ?
C1 C2 C7 C6 179.2(4) . . . . ?
C2 C7 C6 C5 1.1(6) . . . . ?
C2 C7 C6 C9 179.1(4) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
B1 C5 C6 C7 -178.4(3) . . . . ?
C4 C5 C6 C9 -178.0(4) . . . . ?
B1 C5 C6 C9 3.7(5) . . . . ?
C11 C10 B1 C5 15.3(2) 2_656 . . . ?
C11 C10 B1 C5 -164.7(2) . . . . ?
C11 C10 B1 C5 -164.7(2) 2_656 . . 2_656 ?
C11 C10 B1 C5 15.3(2) . . . 2_656 ?
C4 C5 B1 C10 -122.4(3) . . . . ?
C6 C5 B1 C10 55.8(3) . . . . ?
C4 C5 B1 C5 57.6(3) . . . 2_656 ?
C6 C5 B1 C5 -124.2(3) . . . 2_656 ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.050


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethylether'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1975083'
loop_
_audit_author_name
_audit_author_address
'Rajendra Prasad Nandi'
;Indian Institute of Science
India
;
_audit_update_record             
;
2020-01-02 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.900 Why?
RESPONSE: The poor quality crystal consisting of disordered solvent was weakly diffracting and thus the quality of data collected even at 100K was poor
;
# Added during the CSD deposition process: Thursday 02 January 2020 09:10 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C56 H54 B1 N3)'
_chemical_formula_sum            'C112 H108 B2 N6'
_chemical_formula_weight         1559.66

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.122(2)
_cell_length_b                   19.080(4)
_cell_length_c                   19.964(4)
_cell_angle_alpha                76.429(4)
_cell_angle_beta                 77.166(4)
_cell_angle_gamma                76.851(4)
_cell_volume                     4655.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8414
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      20.04

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56898
_diffrn_reflns_av_unetI/netI     0.1968
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.900
_reflns_number_total             14778
_reflns_number_gt                6504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX v2014.1'
_computing_publication_material  'WinGX v2014.1'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1703P)²+3.0894P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14778
_refine_ls_number_parameters     1133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2470
_refine_ls_R_factor_gt           0.1235
_refine_ls_wR_factor_ref         0.3456
_refine_ls_wR_factor_gt          0.3115
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.1525(4) 0.1283(3) 0.3783(3) 0.0397(14) Uani 1 1 d . . . . .
N3 N 0.8034(5) -0.3641(3) 0.6696(3) 0.0540(17) Uani 1 1 d . . . . .
C55 C 0.8850(6) -0.4147(4) 0.6317(4) 0.064(2) Uani 1 1 d . . . . .
H55A H 0.851927 -0.448916 0.619658 0.097 Uiso 1 1 calc R U . . .
H55B H 0.935940 -0.440851 0.660917 0.097 Uiso 1 1 calc R U . . .
H55C H 0.920309 -0.387270 0.589763 0.097 Uiso 1 1 calc R U . . .
N6 N 1.2900(4) 0.6805(3) -0.3548(3) 0.0525(16) Uani 1 1 d . . . . .
C103 C 0.9392(5) 0.4957(4) -0.1117(4) 0.0397(17) Uani 1 1 d . . . . .
C85 C 0.4230(6) 0.5055(4) 0.1355(4) 0.0490(19) Uani 1 1 d . . . . .
H85 H 0.382591 0.539349 0.105300 0.059 Uiso 1 1 calc R U . . .
N5 N -0.1660(4) 0.7541(3) 0.3743(3) 0.0511(16) Uani 1 1 d . . . . .
C66 C 0.6170(5) 0.0194(3) 0.2115(4) 0.0372(17) Uani 1 1 d . . . . .
C71 C 0.5698(5) 0.0319(4) 0.1538(4) 0.0408(18) Uani 1 1 d . . . . .
C74 C 0.6108(6) 0.0743(4) 0.0841(4) 0.051(2) Uani 1 1 d . . . . .
H74A H 0.683267 0.077867 0.082081 0.076 Uiso 1 1 calc R U . . .
H74B H 0.568245 0.122629 0.077112 0.076 Uiso 1 1 calc R U . . .
H74C H 0.607382 0.049719 0.048028 0.076 Uiso 1 1 calc R U . . .
C40 C -0.6713(6) 0.3967(5) 0.8312(4) 0.073(3) Uani 1 1 d . . . . .
H40A H -0.615876 0.387129 0.858286 0.109 Uiso 1 1 calc R U . . .
H40B H -0.739227 0.401497 0.861704 0.109 Uiso 1 1 calc R U . . .
H40C H -0.666954 0.441271 0.797265 0.109 Uiso 1 1 calc R U . . .
N2 N -0.6590(5) 0.3372(4) 0.7961(3) 0.0663(19) Uani 1 1 d . . . . .
C36 C -0.5638(6) 0.3200(4) 0.7487(4) 0.053(2) Uani 1 1 d . . . . .
C35 C -0.5374(6) 0.2550(4) 0.7262(4) 0.059(2) Uani 1 1 d . . . . .
H35 H -0.579439 0.219462 0.745388 0.071 Uiso 1 1 calc R U . . .
C34 C -0.4490(6) 0.2409(4) 0.6751(4) 0.062(2) Uani 1 1 d . . . . .
H34 H -0.434353 0.196885 0.659435 0.074 Uiso 1 1 calc R U . . .
C33 C -0.3821(5) 0.2909(4) 0.6471(4) 0.0405(17) Uani 1 1 d . . . . .
C32 C -0.2883(6) 0.2723(4) 0.5957(4) 0.0476(19) Uani 1 1 d . . . . .
C31 C -0.2128(6) 0.2532(4) 0.5547(4) 0.0473(19) Uani 1 1 d . . . . .
C28 C -0.1183(5) 0.2248(4) 0.5079(4) 0.0408(18) Uani 1 1 d . . . . .
C27 C -0.0703(5) 0.1506(4) 0.5278(4) 0.0443(18) Uani 1 1 d . . . . .
H27 H -0.097843 0.122879 0.570080 0.053 Uiso 1 1 calc R U . . .
C26 C 0.0177(5) 0.1186(4) 0.4845(4) 0.0432(18) Uani 1 1 d . . . . .
H26 H 0.048179 0.069526 0.497270 0.052 Uiso 1 1 calc R U . . .
C25 C 0.0601(5) 0.1609(4) 0.4216(3) 0.0346(16) Uani 1 1 d . . . . .
C41 C 0.2225(5) 0.0661(4) 0.4112(3) 0.0320(16) Uani 1 1 d . . . . .
C42 C 0.2254(5) -0.0030(4) 0.4015(4) 0.050(2) Uani 1 1 d . . . . .
H42 H 0.182663 -0.009818 0.372979 0.060 Uiso 1 1 calc R U . . .
C43 C 0.2916(6) -0.0631(4) 0.4337(4) 0.0482(19) Uani 1 1 d . . . . .
H43 H 0.292207 -0.109908 0.427240 0.058 Uiso 1 1 calc R U . . .
C44 C 0.3564(5) -0.0532(4) 0.4752(3) 0.0363(17) Uani 1 1 d . . . . .
C47 C 0.4284(6) -0.1136(4) 0.5065(4) 0.0444(19) Uani 1 1 d . . . . .
C48 C 0.4925(6) -0.1628(4) 0.5320(3) 0.0427(18) Uani 1 1 d . . . . .
C49 C 0.5692(5) -0.2184(4) 0.5675(4) 0.0394(17) Uani 1 1 d . . . . .
C54 C 0.5699(5) -0.2200(4) 0.6377(4) 0.0424(18) Uani 1 1 d . . . . .
H54 H 0.518673 -0.187911 0.661781 0.051 Uiso 1 1 calc R U . . .
C53 C 0.6463(5) -0.2691(4) 0.6718(4) 0.0432(18) Uani 1 1 d . . . . .
H53 H 0.644718 -0.270298 0.718833 0.052 Uiso 1 1 calc R U . . .
C52 C 0.7258(5) -0.3169(4) 0.6365(4) 0.0402(17) Uani 1 1 d . . . . .
C56 C 0.8002(6) -0.3669(4) 0.7423(4) 0.063(2) Uani 1 1 d . . . . .
H56A H 0.798254 -0.318685 0.749696 0.095 Uiso 1 1 calc R U . . .
H56B H 0.862410 -0.399325 0.756675 0.095 Uiso 1 1 calc R U . . .
H56C H 0.737795 -0.384767 0.769356 0.095 Uiso 1 1 calc R U . . .
C39 C -0.7218(6) 0.2800(5) 0.8324(4) 0.076(3) Uani 1 1 d . . . . .
H39A H -0.732524 0.254731 0.798991 0.114 Uiso 1 1 calc R U . . .
H39B H -0.789420 0.302189 0.855711 0.114 Uiso 1 1 calc R U . . .
H39C H -0.684264 0.245667 0.866331 0.114 Uiso 1 1 calc R U . . .
C37 C -0.4942(7) 0.3688(4) 0.7243(4) 0.063(2) Uani 1 1 d . . . . .
H37 H -0.507947 0.412302 0.740872 0.076 Uiso 1 1 calc R U . . .
C38 C -0.4043(6) 0.3528(5) 0.6752(4) 0.064(2) Uani 1 1 d . . . . .
H38 H -0.357022 0.385312 0.660609 0.077 Uiso 1 1 calc R U . . .
C29 C -0.0724(5) 0.2661(4) 0.4459(3) 0.0398(18) Uani 1 1 d . . . . .
H29 H -0.102314 0.315189 0.432562 0.048 Uiso 1 1 calc R U . . .
C30 C 0.0153(5) 0.2356(4) 0.4048(3) 0.0377(17) Uani 1 1 d . . . . .
H30 H 0.046332 0.264663 0.364651 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1677(5) 0.1470(3) 0.3053(3) 0.0317(16) Uani 1 1 d . . . . .
C20 C 0.2731(5) 0.1381(3) 0.2666(3) 0.0338(16) Uani 1 1 d . . . . .
H20 H 0.330992 0.120836 0.289492 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2878(5) 0.1554(3) 0.1953(3) 0.0367(17) Uani 1 1 d . . . . .
H19 H 0.357239 0.151539 0.170679 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1017(5) 0.1839(3) 0.1983(4) 0.0394(17) Uani 1 1 d . . . . .
H23 H 0.043800 0.197441 0.175348 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0825(5) 0.1706(3) 0.2699(3) 0.0330(16) Uani 1 1 d . . . . .
H22 H 0.013092 0.177245 0.294577 0.040 Uiso 1 1 calc R U . . .
C1 C 0.1299(5) 0.1811(4) 0.0437(3) 0.0413(18) Uani 1 1 d . . . . .
C2 C 0.0964(6) 0.1128(4) 0.0583(4) 0.048(2) Uani 1 1 d . . . . .
C3 C 0.0116(6) 0.1057(5) 0.0298(4) 0.055(2) Uani 1 1 d . . . . .
H3 H -0.009011 0.060351 0.039515 0.067 Uiso 1 1 calc R U . . .
C4 C -0.0414(6) 0.1628(6) -0.0115(4) 0.060(2) Uani 1 1 d . . . . .
C5 C -0.0078(6) 0.2303(5) -0.0266(3) 0.054(2) Uani 1 1 d . . . . .
H5 H -0.042429 0.269595 -0.055821 0.065 Uiso 1 1 calc R U . . .
C6 C 0.0762(6) 0.2410(4) 0.0006(3) 0.0436(18) Uani 1 1 d . . . . .
C9 C 0.0995(5) 0.3165(4) -0.0106(4) 0.054(2) Uani 1 1 d . . . . .
H9A H 0.060359 0.339496 0.027656 0.081 Uiso 1 1 calc R U . . .
H9B H 0.078922 0.345005 -0.053593 0.081 Uiso 1 1 calc R U . . .
H9C H 0.174288 0.313416 -0.013175 0.081 Uiso 1 1 calc R U . . .
C8 C -0.1355(6) 0.1566(6) -0.0394(4) 0.086(3) Uani 1 1 d . . . . .
H8A H -0.138172 0.189295 -0.083810 0.130 Uiso 1 1 calc R U . . .
H8B H -0.199498 0.169383 -0.007065 0.130 Uiso 1 1 calc R U . . .
H8C H -0.128920 0.107095 -0.045118 0.130 Uiso 1 1 calc R U . . .
C7 C 0.1479(7) 0.0446(4) 0.1026(4) 0.067(2) Uani 1 1 d . . . . .
H7A H 0.096314 0.028118 0.142102 0.101 Uiso 1 1 calc R U . . .
H7B H 0.205398 0.055103 0.118716 0.101 Uiso 1 1 calc R U . . .
H7C H 0.174750 0.006907 0.075261 0.101 Uiso 1 1 calc R U . . .
C10 C 0.3306(5) 0.2133(4) 0.0300(3) 0.0397(17) Uani 1 1 d . . . . .
C15 C 0.3671(5) 0.2753(4) 0.0359(3) 0.0387(17) Uani 1 1 d . . . . .
C16 C 0.3099(6) 0.3242(4) 0.0860(4) 0.054(2) Uani 1 1 d . . . . .
H16A H 0.331288 0.304523 0.130718 0.082 Uiso 1 1 calc R U . . .
H16B H 0.234616 0.327242 0.091094 0.082 Uiso 1 1 calc R U . . .
H16C H 0.326937 0.372256 0.068586 0.082 Uiso 1 1 calc R U . . .
C14 C 0.4594(6) 0.2952(4) -0.0085(4) 0.0449(18) Uani 1 1 d . . . . .
H14 H 0.482583 0.336210 -0.004195 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5162(5) 0.2553(4) -0.0584(4) 0.0453(19) Uani 1 1 d . . . . .
C18 C 0.6142(5) 0.2773(4) -0.1082(4) 0.064(2) Uani 1 1 d . . . . .
H18A H 0.657213 0.235296 -0.125757 0.096 Uiso 1 1 calc R U . . .
H18B H 0.654450 0.295755 -0.083730 0.096 Uiso 1 1 calc R U . . .
H18C H 0.592957 0.314703 -0.146528 0.096 Uiso 1 1 calc R U . . .
C12 C 0.4834(6) 0.1930(4) -0.0622(4) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.523701 0.164500 -0.094201 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3906(6) 0.1709(4) -0.0192(4) 0.0450(19) Uani 1 1 d . . . . .
C17 C 0.3642(6) 0.1018(4) -0.0276(4) 0.057(2) Uani 1 1 d . . . . .
H17A H 0.369755 0.065526 0.014490 0.086 Uiso 1 1 calc R U . . .
H17B H 0.412956 0.083984 -0.066170 0.086 Uiso 1 1 calc R U . . .
H17C H 0.292948 0.111291 -0.036618 0.086 Uiso 1 1 calc R U . . .
C46 C 0.2841(5) 0.0766(4) 0.4535(3) 0.0344(16) Uani 1 1 d . . . . .
H46 H 0.282457 0.123506 0.460163 0.041 Uiso 1 1 calc R U . . .
C45 C 0.3496(5) 0.0163(4) 0.4865(3) 0.0425(18) Uani 1 1 d . . . . .
H45 H 0.389448 0.023206 0.516822 0.051 Uiso 1 1 calc R U . . .
C50 C 0.6464(5) -0.2667(4) 0.5330(4) 0.0446(18) Uani 1 1 d . . . . .
H50 H 0.646140 -0.266291 0.486420 0.053 Uiso 1 1 calc R U . . .
C51 C 0.7241(5) -0.3156(4) 0.5659(4) 0.053(2) Uani 1 1 d . . . . .
H51 H 0.775067 -0.347472 0.541381 0.063 Uiso 1 1 calc R U . . .
C112 C 1.3646(6) 0.6473(5) -0.4083(4) 0.074(3) Uani 1 1 d . . . . .
H11A H 1.395062 0.598153 -0.388260 0.111 Uiso 1 1 calc R U . . .
H11B H 1.420031 0.675434 -0.427415 0.111 Uiso 1 1 calc R U . . .
H11C H 1.328589 0.645991 -0.444753 0.111 Uiso 1 1 calc R U . . .
C108 C 1.2180(5) 0.6410(4) -0.3082(4) 0.0419(18) Uani 1 1 d . . . . .
C109 C 1.2163(6) 0.5685(4) -0.3110(4) 0.048(2) Uani 1 1 d . . . . .
C110 C 1.1448(5) 0.5295(4) -0.2627(4) 0.0413(18) Uani 1 1 d . . . . .
C105 C 1.0737(5) 0.5613(4) -0.2109(3) 0.0371(17) Uani 1 1 d . . . . .
C104 C 1.0014(5) 0.5223(4) -0.1584(4) 0.0412(18) Uani 1 1 d . . . . .
C100 C 0.8691(5) 0.4629(3) -0.0527(3) 0.0323(16) Uani 1 1 d . . . . .
C101 C 0.8188(5) 0.4065(4) -0.0558(4) 0.0400(18) Uani 1 1 d . . . . .
C102 C 0.7550(5) 0.3751(4) 0.0022(4) 0.0360(18) Uani 1 1 d . . . . .
C97 C 0.7362(5) 0.3992(3) 0.0641(3) 0.0322(16) Uani 1 1 d . . . . .
C81 C 0.5763(5) 0.4120(3) 0.1526(4) 0.0349(16) Uani 1 1 d . . . . .
C86 C 0.5183(5) 0.4630(4) 0.1082(4) 0.0446(19) Uani 1 1 d . . . . .
H86 H 0.542041 0.469401 0.060085 0.053 Uiso 1 1 calc R U . . .
C84 C 0.3887(5) 0.4974(4) 0.2071(4) 0.0400(18) Uani 1 1 d . . . . .
C87 C 0.2873(6) 0.5403(4) 0.2364(4) 0.0488(19) Uani 1 1 d . . . . .
C88 C 0.2066(6) 0.5758(4) 0.2601(4) 0.052(2) Uani 1 1 d . . . . .
C89 C 0.1096(6) 0.6178(4) 0.2901(4) 0.054(2) Uani 1 1 d . . . . .
C94 C 0.0209(6) 0.6356(4) 0.2604(4) 0.062(2) Uani 1 1 d . . . . .
H94 H 0.021307 0.617220 0.221085 0.075 Uiso 1 1 calc R U . . .
C93 C -0.0708(6) 0.6809(4) 0.2879(4) 0.062(2) Uani 1 1 d . . . . .
H93 H -0.129851 0.692262 0.266143 0.074 Uiso 1 1 calc R U . . .
C92 C -0.0760(6) 0.7091(4) 0.3463(4) 0.050(2) Uani 1 1 d . . . . .
C95 C -0.1540(5) 0.8043(4) 0.4131(4) 0.056(2) Uani 1 1 d . . . . .
H95A H -0.124940 0.777742 0.453893 0.083 Uiso 1 1 calc R U . . .
H95B H -0.222077 0.833429 0.427195 0.083 Uiso 1 1 calc R U . . .
H95C H -0.106802 0.835800 0.384468 0.083 Uiso 1 1 calc R U . . .
C82 C 0.5423(5) 0.4045(3) 0.2245(4) 0.0380(17) Uani 1 1 d . . . . .
H82 H 0.582374 0.370574 0.254826 0.046 Uiso 1 1 calc R U . . .
C83 C 0.4495(5) 0.4472(4) 0.2511(4) 0.0420(18) Uani 1 1 d . . . . .
H83 H 0.427587 0.442080 0.299343 0.050 Uiso 1 1 calc R U . . .
C111 C 1.2792(6) 0.7580(4) -0.3577(4) 0.059(2) Uani 1 1 d . . . . .
H11D H 1.208921 0.782338 -0.365157 0.089 Uiso 1 1 calc R U . . .
H11E H 1.330683 0.777479 -0.395518 0.089 Uiso 1 1 calc R U . . .
H11F H 1.290658 0.765658 -0.314337 0.089 Uiso 1 1 calc R U . . .
C107 C 1.1450(5) 0.6733(4) -0.2566(4) 0.0411(18) Uani 1 1 d . . . . .
C106 C 1.0765(6) 0.6342(4) -0.2096(4) 0.0409(18) Uani 1 1 d . . . . .
C99 C 0.8500(5) 0.4877(4) 0.0097(4) 0.0367(17) Uani 1 1 d . . . . .
C98 C 0.7851(5) 0.4549(4) 0.0688(4) 0.0378(17) Uani 1 1 d . . . . .
C78 C 0.6841(5) 0.2894(3) 0.1454(3) 0.0291(15) Uani 1 1 d . . . . .
C79 C 0.7844(5) 0.2450(4) 0.1360(3) 0.0361(17) Uani 1 1 d . . . . .
H79 H 0.843509 0.266463 0.114706 0.043 Uiso 1 1 calc R U . . .
C80 C 0.7976(5) 0.1702(4) 0.1576(3) 0.0347(16) Uani 1 1 d . . . . .
H80 H 0.865959 0.142402 0.152487 0.042 Uiso 1 1 calc R U . . .
C75 C 0.7112(5) 0.1342(3) 0.1873(3) 0.0340(16) Uani 1 1 d . . . . .
C76 C 0.6124(5) 0.1797(4) 0.1959(3) 0.0358(17) Uani 1 1 d . . . . .
H76 H 0.553232 0.158118 0.216344 0.043 Uiso 1 1 calc R U . . .
C77 C 0.5969(4) 0.2551(3) 0.1760(3) 0.0322(16) Uani 1 1 d . . . . .
H77 H 0.528723 0.282989 0.182824 0.039 Uiso 1 1 calc R U . . .
C67 C 0.5706(5) -0.0191(4) 0.2761(4) 0.0407(18) Uani 1 1 d . . . . .
C68 C 0.4802(6) -0.0462(4) 0.2794(4) 0.057(2) Uani 1 1 d . . . . .
H68 H 0.450717 -0.072281 0.322105 0.068 Uiso 1 1 calc R U . . .
C69 C 0.4315(6) -0.0364(4) 0.2224(5) 0.055(2) Uani 1 1 d . . . . .
C70 C 0.4767(6) 0.0028(4) 0.1598(4) 0.055(2) Uani 1 1 d . . . . .
H70 H 0.445527 0.010399 0.120573 0.066 Uiso 1 1 calc R U . . .
C73 C 0.3303(6) -0.0634(5) 0.2265(5) 0.083(3) Uani 1 1 d . . . . .
H73A H 0.326197 -0.070186 0.181108 0.125 Uiso 1 1 calc R U . . .
H73B H 0.270186 -0.027998 0.241971 0.125 Uiso 1 1 calc R U . . .
H73C H 0.330264 -0.109268 0.259108 0.125 Uiso 1 1 calc R U . . .
C72 C 0.6116(5) -0.0271(4) 0.3412(3) 0.0472(19) Uani 1 1 d . . . . .
H72A H 0.595966 0.019523 0.355304 0.071 Uiso 1 1 calc R U . . .
H72B H 0.687120 -0.044113 0.333104 0.071 Uiso 1 1 calc R U . . .
H72C H 0.578220 -0.061865 0.377430 0.071 Uiso 1 1 calc R U . . .
C57 C 0.8291(5) -0.0056(4) 0.2205(3) 0.0359(17) Uani 1 1 d . . . . .
C58 C 0.8883(6) 0.0025(4) 0.2671(4) 0.051(2) Uani 1 1 d . . . . .
C59 C 0.9845(6) -0.0503(5) 0.2788(4) 0.055(2) Uani 1 1 d . . . . .
H59 H 1.023832 -0.044761 0.310059 0.066 Uiso 1 1 calc R U . . .
C60 C 1.0181(6) -0.1077(5) 0.2451(5) 0.056(2) Uani 1 1 d . . . . .
C64 C 1.1204(6) -0.1609(5) 0.2592(5) 0.093(3) Uani 1 1 d . . . . .
H64A H 1.177483 -0.150113 0.221243 0.140 Uiso 1 1 calc R U . . .
H64B H 1.111014 -0.210240 0.263160 0.140 Uiso 1 1 calc R U . . .
H64C H 1.137163 -0.155794 0.302025 0.140 Uiso 1 1 calc R U . . .
C61 C 0.9593(6) -0.1150(4) 0.1993(4) 0.061(2) Uani 1 1 d . . . . .
H61 H 0.982277 -0.154321 0.176172 0.073 Uiso 1 1 calc R U . . .
C62 C 0.8673(5) -0.0663(4) 0.1859(4) 0.048(2) Uani 1 1 d . . . . .
C65 C 0.8082(6) -0.0812(4) 0.1356(4) 0.065(2) Uani 1 1 d . . . . .
H65A H 0.843959 -0.125869 0.119996 0.097 Uiso 1 1 calc R U . . .
H65B H 0.806082 -0.041303 0.096052 0.097 Uiso 1 1 calc R U . . .
H65C H 0.737001 -0.085867 0.158723 0.097 Uiso 1 1 calc R U . . .
C63 C 0.8504(6) 0.0620(4) 0.3117(4) 0.067(2) Uani 1 1 d . . . . .
H63A H 0.863345 0.108326 0.283403 0.100 Uiso 1 1 calc R U . . .
H63B H 0.888490 0.049655 0.349991 0.100 Uiso 1 1 calc R U . . .
H63C H 0.775625 0.065166 0.329638 0.100 Uiso 1 1 calc R U . . .
C90 C 0.1018(6) 0.6419(5) 0.3520(4) 0.068(2) Uani 1 1 d . . . . .
H90 H 0.158679 0.626764 0.376026 0.082 Uiso 1 1 calc R U . . .
C91 C 0.0123(6) 0.6874(5) 0.3787(4) 0.068(2) Uani 1 1 d . . . . .
H91 H 0.011065 0.703930 0.419202 0.081 Uiso 1 1 calc R U . . .
C96 C -0.2543(6) 0.7781(4) 0.3366(4) 0.066(2) Uani 1 1 d . . . . .
H96A H -0.234626 0.811683 0.294056 0.099 Uiso 1 1 calc R U . . .
H96B H -0.314785 0.802158 0.365172 0.099 Uiso 1 1 calc R U . . .
H96C H -0.271870 0.736398 0.325704 0.099 Uiso 1 1 calc R U . . .
C24 C 0.2055(5) 0.1783(3) 0.1572(3) 0.0319(16) Uani 1 1 d . . . . .
N4 N 0.6704(4) 0.3659(3) 0.1255(3) 0.0326(13) Uani 1 1 d . . . . .
B2 B 0.2233(6) 0.1916(4) 0.0765(4) 0.042(2) Uani 1 1 d . . . . .
B1 B 0.7219(7) 0.0483(5) 0.2073(4) 0.046(2) Uani 1 1 d . . . . .
H98 H 0.769(5) 0.472(3) 0.119(3) 0.048(18) Uiso 1 1 d . . . . .
H109 H 1.246(4) 0.546(3) -0.352(3) 0.031(17) Uiso 1 1 d . . . . .
H101 H 0.832(6) 0.402(4) -0.103(4) 0.08(3) Uiso 1 1 d . . . . .
H110 H 1.156(4) 0.478(3) -0.266(3) 0.039(19) Uiso 1 1 d . . . . .
H99 H 0.894(4) 0.523(3) 0.017(3) 0.035(17) Uiso 1 1 d . . . . .
H106 H 1.027(5) 0.661(3) -0.176(3) 0.05(2) Uiso 1 1 d . . . . .
H102 H 0.726(5) 0.339(3) -0.003(3) 0.04(2) Uiso 1 1 d . . . . .
H107 H 1.157(5) 0.735(4) -0.253(3) 0.08(2) Uiso 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
N1 C21 1.396(7) . ?
N1 C25 1.430(8) . ?
N1 C41 1.445(8) . ?
N3 C52 1.374(8) . ?
N3 C56 1.431(9) . ?
N3 C55 1.471(9) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
N6 C108 1.390(8) . ?
N6 C112 1.439(9) . ?
N6 C111 1.441(9) . ?
C103 C104 1.192(8) . ?
C103 C100 1.434(9) . ?
C85 C84 1.383(9) . ?
C85 C86 1.401(9) . ?
C85 H85 0.9300 . ?
N5 C92 1.384(8) . ?
N5 C95 1.420(8) . ?
N5 C96 1.450(9) . ?
C66 C71 1.375(9) . ?
C66 C67 1.408(9) . ?
C66 B1 1.573(10) . ?
C71 C70 1.423(9) . ?
C71 C74 1.490(9) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C40 N2 1.430(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N2 C36 1.414(9) . ?
N2 C39 1.472(9) . ?
C36 C35 1.364(9) . ?
C36 C37 1.383(10) . ?
C35 C34 1.385(10) . ?
C35 H35 0.9300 . ?
C34 C33 1.380(9) . ?
C34 H34 0.9300 . ?
C33 C38 1.370(9) . ?
C33 C32 1.450(10) . ?
C32 C31 1.183(9) . ?
C31 C28 1.456(10) . ?
C28 C29 1.394(9) . ?
C28 C27 1.415(9) . ?
C27 C26 1.392(9) . ?
C27 H27 0.9300 . ?
C26 C25 1.398(8) . ?
C26 H26 0.9300 . ?
C25 C30 1.405(8) . ?
C41 C46 1.365(8) . ?
C41 C42 1.368(9) . ?
C42 C43 1.390(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(9) . ?
C44 C47 1.427(10) . ?
C47 C48 1.208(9) . ?
C48 C49 1.455(10) . ?
C49 C50 1.383(9) . ?
C49 C54 1.396(9) . ?
C54 C53 1.387(9) . ?
C54 H54 0.9300 . ?
C53 C52 1.399(9) . ?
C53 H53 0.9300 . ?
C52 C51 1.409(9) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C37 C38 1.382(10) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C29 C30 1.355(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C21 C22 1.388(8) . ?
C21 C20 1.421(8) . ?
C20 C19 1.363(8) . ?
C20 H20 0.9300 . ?
C19 C24 1.390(8) . ?
C19 H19 0.9300 . ?
C23 C22 1.367(8) . ?
C23 C24 1.421(8) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?
C1 C6 1.408(9) . ?
C1 C2 1.416(9) . ?
C1 B2 1.580(10) . ?
C2 C3 1.402(10) . ?
C2 C7 1.503(10) . ?
C3 C4 1.356(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(11) . ?
C4 C8 1.500(10) . ?
C5 C6 1.404(9) . ?
C5 H5 0.9300 . ?
C6 C9 1.496(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 C11 1.405(9) . ?
C10 C15 1.412(9) . ?
C10 B2 1.587(10) . ?
C15 C14 1.404(9) . ?
C15 C16 1.490(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14 C13 1.377(9) . ?
C14 H14 0.9300 . ?
C13 C12 1.375(9) . ?
C13 C18 1.516(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C12 C11 1.414(9) . ?
C12 H12 0.9300 . ?
C11 C17 1.492(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C46 C45 1.393(9) . ?
C46 H46 0.9300 . ?
C45 H45 0.9300 . ?
C50 C51 1.384(9) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C108 C107 1.395(9) . ?
C108 C109 1.404(10) . ?
C109 C110 1.394(9) . ?
C109 H109 0.97(6) . ?
C110 C105 1.383(9) . ?
C110 H110 0.98(6) . ?
C105 C106 1.407(9) . ?
C105 C104 1.437(9) . ?
C100 C99 1.385(9) . ?
C100 C101 1.404(9) . ?
C101 C102 1.369(9) . ?
C101 H101 0.93(7) . ?
C102 C97 1.371(9) . ?
C102 H102 0.89(6) . ?
C97 C98 1.391(9) . ?
C97 N4 1.437(7) . ?
C81 C86 1.367(8) . ?
C81 C82 1.390(8) . ?
C81 N4 1.422(8) . ?
C86 H86 0.9300 . ?
C84 C83 1.377(9) . ?
C84 C87 1.471(10) . ?
C87 C88 1.186(9) . ?
C88 C89 1.429(10) . ?
C89 C94 1.361(10) . ?
C89 C90 1.394(10) . ?
C94 C93 1.396(10) . ?
C94 H94 0.9300 . ?
C93 C92 1.377(9) . ?
C93 H93 0.9300 . ?
C92 C91 1.387(10) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C82 C83 1.375(8) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C107 C106 1.359(9) . ?
C107 H107 1.24(7) . ?
C106 H106 0.97(6) . ?
C99 C98 1.400(9) . ?
C99 H99 1.04(6) . ?
C98 H98 1.09(6) . ?
C78 C79 1.395(8) . ?
C78 C77 1.397(8) . ?
C78 N4 1.400(7) . ?
C79 C80 1.374(8) . ?
C79 H79 0.9300 . ?
C80 C75 1.404(8) . ?
C80 H80 0.9300 . ?
C75 C76 1.386(8) . ?
C75 B1 1.573(10) . ?
C76 C77 1.381(8) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C67 C68 1.381(9) . ?
C67 C72 1.477(9) . ?
C68 C69 1.382(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.380(10) . ?
C69 C73 1.509(10) . ?
C70 H70 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C57 C58 1.392(9) . ?
C57 C62 1.424(9) . ?
C57 B1 1.577(11) . ?
C58 C59 1.451(10) . ?
C58 C63 1.532(10) . ?
C59 C60 1.357(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.368(10) . ?
C60 C64 1.526(11) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C61 C62 1.381(10) . ?
C61 H61 0.9300 . ?
C62 C65 1.506(10) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C90 C91 1.375(10) . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C24 B2 1.544(10) . ?

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
C21 N1 C25 122.0(5) . . ?
C21 N1 C41 119.2(5) . . ?
C25 N1 C41 118.1(5) . . ?
C52 N3 C56 119.6(6) . . ?
C52 N3 C55 120.0(6) . . ?
C56 N3 C55 120.3(6) . . ?
N3 C55 H55A 109.5 . . ?
N3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C108 N6 C112 119.9(6) . . ?
C108 N6 C111 120.2(6) . . ?
C112 N6 C111 119.0(6) . . ?
C104 C103 C100 176.4(7) . . ?
C84 C85 C86 120.3(7) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C92 N5 C95 118.6(6) . . ?
C92 N5 C96 118.4(6) . . ?
C95 N5 C96 115.1(6) . . ?
C71 C66 C67 119.8(6) . . ?
C71 C66 B1 121.2(6) . . ?
C67 C66 B1 118.9(6) . . ?
C66 C71 C70 119.1(7) . . ?
C66 C71 C74 123.7(6) . . ?
C70 C71 C74 117.2(7) . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 N2 C40 118.9(7) . . ?
C36 N2 C39 120.2(6) . . ?
C40 N2 C39 115.6(6) . . ?
C35 C36 C37 118.1(7) . . ?
C35 C36 N2 121.2(7) . . ?
C37 C36 N2 120.7(7) . . ?
C36 C35 C34 121.1(7) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C33 C34 C35 121.4(7) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C38 C33 C34 116.5(7) . . ?
C38 C33 C32 123.9(7) . . ?
C34 C33 C32 119.3(7) . . ?
C31 C32 C33 176.2(8) . . ?
C32 C31 C28 175.9(8) . . ?
C29 C28 C27 118.6(6) . . ?
C29 C28 C31 124.3(6) . . ?
C27 C28 C31 117.1(6) . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C25 C30 119.1(6) . . ?
C26 C25 N1 119.2(6) . . ?
C30 C25 N1 121.5(6) . . ?
C46 C41 C42 120.1(6) . . ?
C46 C41 N1 119.4(6) . . ?
C42 C41 N1 120.5(6) . . ?
C41 C42 C43 120.7(7) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120.0(7) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 118.5(6) . . ?
C45 C44 C47 120.4(7) . . ?
C43 C44 C47 121.1(7) . . ?
C48 C47 C44 177.2(7) . . ?
C47 C48 C49 174.9(8) . . ?
C50 C49 C54 118.5(6) . . ?
C50 C49 C48 122.3(7) . . ?
C54 C49 C48 119.1(6) . . ?
C53 C54 C49 120.5(6) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C54 C53 C52 121.0(7) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
N3 C52 C53 121.1(7) . . ?
N3 C52 C51 120.7(6) . . ?
C53 C52 C51 118.2(6) . . ?
N3 C56 H56A 109.5 . . ?
N3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C37 C36 119.8(7) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C33 C38 C37 122.6(7) . . ?
C33 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C30 C29 C28 120.9(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C25 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C22 C21 N1 121.6(6) . . ?
C22 C21 C20 119.4(6) . . ?
N1 C21 C20 118.9(6) . . ?
C19 C20 C21 118.9(6) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C19 C24 124.1(6) . . ?
C20 C19 H19 118.0 . . ?
C24 C19 H19 118.0 . . ?
C22 C23 C24 123.5(6) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C6 C1 C2 118.6(6) . . ?
C6 C1 B2 120.1(6) . . ?
C2 C1 B2 121.3(7) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 C7 116.2(7) . . ?
C1 C2 C7 123.8(7) . . ?
C4 C3 C2 122.3(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.9(7) . . ?
C3 C4 C8 122.5(9) . . ?
C5 C4 C8 119.5(9) . . ?
C4 C5 C6 122.5(8) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.7(7) . . ?
C5 C6 C9 119.7(7) . . ?
C1 C6 C9 121.3(6) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C10 C15 118.6(6) . . ?
C11 C10 B2 119.9(6) . . ?
C15 C10 B2 121.5(6) . . ?
C14 C15 C10 120.1(6) . . ?
C14 C15 C16 116.7(6) . . ?
C10 C15 C16 123.2(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 C15 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C12 C13 C14 118.6(7) . . ?
C12 C13 C18 119.4(7) . . ?
C14 C13 C18 122.0(7) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C12 C11 122.2(7) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C10 C11 C12 119.0(6) . . ?
C10 C11 C17 123.9(6) . . ?
C12 C11 C17 117.1(6) . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C41 C46 C45 119.3(6) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C44 C45 C46 121.3(6) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C49 C50 C51 122.0(7) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C52 119.8(6) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
N6 C112 H11A 109.5 . . ?
N6 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
N6 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
N6 C108 C107 120.1(7) . . ?
N6 C108 C109 121.7(7) . . ?
C107 C108 C109 118.2(6) . . ?
C110 C109 C108 120.6(7) . . ?
C110 C109 H109 112(3) . . ?
C108 C109 H109 125(3) . . ?
C105 C110 C109 121.0(7) . . ?
C105 C110 H110 125(3) . . ?
C109 C110 H110 114(3) . . ?
C110 C105 C106 117.2(6) . . ?
C110 C105 C104 122.9(7) . . ?
C106 C105 C104 119.9(6) . . ?
C103 C104 C105 173.6(8) . . ?
C99 C100 C101 118.5(6) . . ?
C99 C100 C103 119.1(6) . . ?
C101 C100 C103 122.3(6) . . ?
C102 C101 C100 120.6(7) . . ?
C102 C101 H101 132(5) . . ?
C100 C101 H101 107(5) . . ?
C101 C102 C97 121.0(7) . . ?
C101 C102 H102 116(4) . . ?
C97 C102 H102 123(4) . . ?
C102 C97 C98 119.7(6) . . ?
C102 C97 N4 121.3(6) . . ?
C98 C97 N4 118.9(6) . . ?
C86 C81 C82 119.7(6) . . ?
C86 C81 N4 120.4(6) . . ?
C82 C81 N4 119.9(6) . . ?
C81 C86 C85 119.8(6) . . ?
C81 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C83 C84 C85 119.2(6) . . ?
C83 C84 C87 120.0(6) . . ?
C85 C84 C87 120.8(7) . . ?
C88 C87 C84 178.7(8) . . ?
C87 C88 C89 178.9(9) . . ?
C94 C89 C90 116.9(7) . . ?
C94 C89 C88 122.3(7) . . ?
C90 C89 C88 120.8(7) . . ?
C89 C94 C93 121.3(7) . . ?
C89 C94 H94 119.4 . . ?
C93 C94 H94 119.4 . . ?
C92 C93 C94 121.8(7) . . ?
C92 C93 H93 119.1 . . ?
C94 C93 H93 119.1 . . ?
C93 C92 N5 122.7(7) . . ?
C93 C92 C91 116.7(7) . . ?
N5 C92 C91 120.5(7) . . ?
N5 C95 H95A 109.5 . . ?
N5 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N5 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C83 C82 C81 120.2(6) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C82 C83 C84 120.7(6) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
N6 C111 H11D 109.5 . . ?
N6 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
N6 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C106 C107 C108 120.3(7) . . ?
C106 C107 H107 124(3) . . ?
C108 C107 H107 115(3) . . ?
C107 C106 C105 122.7(7) . . ?
C107 C106 H106 115(4) . . ?
C105 C106 H106 122(4) . . ?
C100 C99 C98 120.4(7) . . ?
C100 C99 H99 122(3) . . ?
C98 C99 H99 117(3) . . ?
C97 C98 C99 119.7(7) . . ?
C97 C98 H98 118(3) . . ?
C99 C98 H98 123(3) . . ?
C79 C78 C77 117.8(6) . . ?
C79 C78 N4 121.5(5) . . ?
C77 C78 N4 120.7(5) . . ?
C80 C79 C78 121.1(6) . . ?
C80 C79 H79 119.4 . . ?
C78 C79 H79 119.4 . . ?
C79 C80 C75 122.2(6) . . ?
C79 C80 H80 118.9 . . ?
C75 C80 H80 118.9 . . ?
C76 C75 C80 115.3(6) . . ?
C76 C75 B1 120.9(6) . . ?
C80 C75 B1 123.8(6) . . ?
C77 C76 C75 123.8(6) . . ?
C77 C76 H76 118.1 . . ?
C75 C76 H76 118.1 . . ?
C76 C77 C78 119.7(5) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C68 C67 C66 119.0(7) . . ?
C68 C67 C72 119.0(7) . . ?
C66 C67 C72 121.9(6) . . ?
C69 C68 C67 123.1(7) . . ?
C69 C68 H68 118.5 . . ?
C67 C68 H68 118.5 . . ?
C70 C69 C68 117.2(7) . . ?
C70 C69 C73 119.5(8) . . ?
C68 C69 C73 123.2(8) . . ?
C69 C70 C71 121.8(7) . . ?
C69 C70 H70 119.1 . . ?
C71 C70 H70 119.1 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C58 C57 C62 117.4(6) . . ?
C58 C57 B1 122.2(7) . . ?
C62 C57 B1 120.4(6) . . ?
C57 C58 C59 119.7(7) . . ?
C57 C58 C63 122.1(7) . . ?
C59 C58 C63 118.1(7) . . ?
C60 C59 C58 121.1(8) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 118.7(8) . . ?
C59 C60 C64 118.6(9) . . ?
C61 C60 C64 122.7(9) . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C61 C62 122.7(8) . . ?
C60 C61 H61 118.6 . . ?
C62 C61 H61 118.6 . . ?
C61 C62 C57 120.4(7) . . ?
C61 C62 C65 117.8(7) . . ?
C57 C62 C65 121.8(6) . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C91 C90 C89 121.8(8) . . ?
C91 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
C90 C91 C92 121.2(7) . . ?
C90 C91 H91 119.4 . . ?
C92 C91 H91 119.4 . . ?
N5 C96 H96A 109.5 . . ?
N5 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
N5 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C19 C24 C23 114.8(6) . . ?
C19 C24 B2 123.5(6) . . ?
C23 C24 B2 121.6(6) . . ?
C78 N4 C81 121.3(5) . . ?
C78 N4 C97 120.3(5) . . ?
C81 N4 C97 116.4(5) . . ?
C24 B2 C1 116.2(6) . . ?
C24 B2 C10 121.2(6) . . ?
C1 B2 C10 122.6(6) . . ?
C75 B1 C66 114.7(6) . . ?
C75 B1 C57 123.4(6) . . ?
C66 B1 C57 121.8(6) . . ?

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
C67 C66 C71 C70 -2.6(9) . . . . ?
B1 C66 C71 C70 178.2(6) . . . . ?
C67 C66 C71 C74 177.8(6) . . . . ?
B1 C66 C71 C74 -1.4(10) . . . . ?
C40 N2 C36 C35 164.9(7) . . . . ?
C39 N2 C36 C35 11.6(11) . . . . ?
C40 N2 C36 C37 -14.6(11) . . . . ?
C39 N2 C36 C37 -167.9(7) . . . . ?
C37 C36 C35 C34 -6.2(12) . . . . ?
N2 C36 C35 C34 174.3(7) . . . . ?
C36 C35 C34 C33 2.5(12) . . . . ?
C35 C34 C33 C38 3.7(11) . . . . ?
C35 C34 C33 C32 177.6(7) . . . . ?
C29 C28 C27 C26 -3.1(10) . . . . ?
C31 C28 C27 C26 177.5(6) . . . . ?
C28 C27 C26 C25 1.3(10) . . . . ?
C27 C26 C25 C30 2.5(9) . . . . ?
C27 C26 C25 N1 178.2(6) . . . . ?
C21 N1 C25 C26 145.4(6) . . . . ?
C41 N1 C25 C26 -24.5(8) . . . . ?
C21 N1 C25 C30 -39.0(9) . . . . ?
C41 N1 C25 C30 151.1(6) . . . . ?
C21 N1 C41 C46 118.3(6) . . . . ?
C25 N1 C41 C46 -71.6(7) . . . . ?
C21 N1 C41 C42 -63.1(8) . . . . ?
C25 N1 C41 C42 107.0(7) . . . . ?
C46 C41 C42 C43 -0.6(10) . . . . ?
N1 C41 C42 C43 -179.2(6) . . . . ?
C41 C42 C43 C44 -1.0(10) . . . . ?
C42 C43 C44 C45 3.3(10) . . . . ?
C42 C43 C44 C47 -177.3(6) . . . . ?
C50 C49 C54 C53 -0.1(9) . . . . ?
C48 C49 C54 C53 -175.8(6) . . . . ?
C49 C54 C53 C52 1.5(10) . . . . ?
C56 N3 C52 C53 3.0(10) . . . . ?
C55 N3 C52 C53 178.9(6) . . . . ?
C56 N3 C52 C51 -176.9(6) . . . . ?
C55 N3 C52 C51 -0.9(10) . . . . ?
C54 C53 C52 N3 178.1(6) . . . . ?
C54 C53 C52 C51 -2.1(10) . . . . ?
C35 C36 C37 C38 3.9(12) . . . . ?
N2 C36 C37 C38 -176.6(7) . . . . ?
C34 C33 C38 C37 -6.1(12) . . . . ?
C32 C33 C38 C37 -179.7(7) . . . . ?
C36 C37 C38 C33 2.4(13) . . . . ?
C27 C28 C29 C30 1.2(10) . . . . ?
C31 C28 C29 C30 -179.6(6) . . . . ?
C28 C29 C30 C25 2.7(10) . . . . ?
C26 C25 C30 C29 -4.5(9) . . . . ?
N1 C25 C30 C29 179.9(6) . . . . ?
C25 N1 C21 C22 -28.8(9) . . . . ?
C41 N1 C21 C22 141.0(6) . . . . ?
C25 N1 C21 C20 154.4(6) . . . . ?
C41 N1 C21 C20 -35.9(8) . . . . ?
C22 C21 C20 C19 2.1(9) . . . . ?
N1 C21 C20 C19 179.0(5) . . . . ?
C21 C20 C19 C24 -3.0(10) . . . . ?
C24 C23 C22 C21 -3.0(9) . . . . ?
N1 C21 C22 C23 -176.0(5) . . . . ?
C20 C21 C22 C23 0.8(9) . . . . ?
C6 C1 C2 C3 0.3(9) . . . . ?
B2 C1 C2 C3 178.4(6) . . . . ?
C6 C1 C2 C7 179.1(6) . . . . ?
B2 C1 C2 C7 -2.7(10) . . . . ?
C1 C2 C3 C4 -0.6(10) . . . . ?
C7 C2 C3 C4 -179.6(7) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C2 C3 C4 C8 -177.0(6) . . . . ?
C3 C4 C5 C6 -1.5(10) . . . . ?
C8 C4 C5 C6 176.8(6) . . . . ?
C4 C5 C6 C1 1.2(10) . . . . ?
C4 C5 C6 C9 -172.7(6) . . . . ?
C2 C1 C6 C5 -0.6(9) . . . . ?
B2 C1 C6 C5 -178.7(6) . . . . ?
C2 C1 C6 C9 173.3(6) . . . . ?
B2 C1 C6 C9 -4.9(9) . . . . ?
C11 C10 C15 C14 2.3(9) . . . . ?
B2 C10 C15 C14 -176.6(6) . . . . ?
C11 C10 C15 C16 179.9(6) . . . . ?
B2 C10 C15 C16 0.9(10) . . . . ?
C10 C15 C14 C13 -0.1(10) . . . . ?
C16 C15 C14 C13 -177.8(6) . . . . ?
C15 C14 C13 C12 -2.7(10) . . . . ?
C15 C14 C13 C18 178.2(6) . . . . ?
C14 C13 C12 C11 3.3(10) . . . . ?
C18 C13 C12 C11 -177.6(6) . . . . ?
C15 C10 C11 C12 -1.8(10) . . . . ?
B2 C10 C11 C12 177.2(6) . . . . ?
C15 C10 C11 C17 176.2(6) . . . . ?
B2 C10 C11 C17 -4.8(10) . . . . ?
C13 C12 C11 C10 -1.1(10) . . . . ?
C13 C12 C11 C17 -179.2(6) . . . . ?
C42 C41 C46 C45 -0.2(9) . . . . ?
N1 C41 C46 C45 178.4(5) . . . . ?
C43 C44 C45 C46 -4.1(9) . . . . ?
C47 C44 C45 C46 176.5(6) . . . . ?
C41 C46 C45 C44 2.6(9) . . . . ?
C54 C49 C50 C51 -0.6(10) . . . . ?
C48 C49 C50 C51 174.9(6) . . . . ?
C49 C50 C51 C52 0.0(10) . . . . ?
N3 C52 C51 C50 -178.8(6) . . . . ?
C53 C52 C51 C50 1.4(10) . . . . ?
C112 N6 C108 C107 -179.6(6) . . . . ?
C111 N6 C108 C107 -9.9(9) . . . . ?
C112 N6 C108 C109 0.7(10) . . . . ?
C111 N6 C108 C109 170.3(6) . . . . ?
N6 C108 C109 C110 178.6(6) . . . . ?
C107 C108 C109 C110 -1.2(10) . . . . ?
C108 C109 C110 C105 0.2(11) . . . . ?
C109 C110 C105 C106 0.3(10) . . . . ?
C109 C110 C105 C104 -177.6(6) . . . . ?
C99 C100 C101 C102 -2.1(10) . . . . ?
C103 C100 C101 C102 178.0(6) . . . . ?
C100 C101 C102 C97 2.0(10) . . . . ?
C101 C102 C97 C98 -2.1(10) . . . . ?
C101 C102 C97 N4 -179.2(6) . . . . ?
C82 C81 C86 C85 -2.3(10) . . . . ?
N4 C81 C86 C85 176.8(6) . . . . ?
C84 C85 C86 C81 1.6(10) . . . . ?
C86 C85 C84 C83 0.2(10) . . . . ?
C86 C85 C84 C87 -178.4(6) . . . . ?
C90 C89 C94 C93 5.0(12) . . . . ?
C88 C89 C94 C93 -175.5(7) . . . . ?
C89 C94 C93 C92 -0.5(13) . . . . ?
C94 C93 C92 N5 179.9(7) . . . . ?
C94 C93 C92 C91 -3.1(12) . . . . ?
C95 N5 C92 C93 -153.8(7) . . . . ?
C96 N5 C92 C93 -6.2(11) . . . . ?
C95 N5 C92 C91 29.4(10) . . . . ?
C96 N5 C92 C91 177.0(7) . . . . ?
C86 C81 C82 C83 1.3(9) . . . . ?
N4 C81 C82 C83 -177.8(6) . . . . ?
C81 C82 C83 C84 0.5(10) . . . . ?
C85 C84 C83 C82 -1.2(10) . . . . ?
C87 C84 C83 C82 177.4(6) . . . . ?
N6 C108 C107 C106 -178.1(6) . . . . ?
C109 C108 C107 C106 1.7(10) . . . . ?
C108 C107 C106 C105 -1.3(10) . . . . ?
C110 C105 C106 C107 0.2(10) . . . . ?
C104 C105 C106 C107 178.2(6) . . . . ?
C101 C100 C99 C98 2.5(9) . . . . ?
C103 C100 C99 C98 -177.6(6) . . . . ?
C102 C97 C98 C99 2.4(9) . . . . ?
N4 C97 C98 C99 179.6(5) . . . . ?
C100 C99 C98 C97 -2.6(9) . . . . ?
C77 C78 C79 C80 -1.6(9) . . . . ?
N4 C78 C79 C80 178.1(6) . . . . ?
C78 C79 C80 C75 2.9(10) . . . . ?
C79 C80 C75 C76 -2.7(9) . . . . ?
C79 C80 C75 B1 175.0(6) . . . . ?
C80 C75 C76 C77 1.4(9) . . . . ?
B1 C75 C76 C77 -176.4(6) . . . . ?
C75 C76 C77 C78 -0.3(10) . . . . ?
C79 C78 C77 C76 0.4(9) . . . . ?
N4 C78 C77 C76 -179.3(5) . . . . ?
C71 C66 C67 C68 2.6(9) . . . . ?
B1 C66 C67 C68 -178.3(6) . . . . ?
C71 C66 C67 C72 -173.3(6) . . . . ?
B1 C66 C67 C72 5.8(9) . . . . ?
C66 C67 C68 C69 -1.1(10) . . . . ?
C72 C67 C68 C69 174.9(7) . . . . ?
C67 C68 C69 C70 -0.2(11) . . . . ?
C67 C68 C69 C73 -177.6(7) . . . . ?
C68 C69 C70 C71 0.2(11) . . . . ?
C73 C69 C70 C71 177.6(6) . . . . ?
C66 C71 C70 C69 1.3(10) . . . . ?
C74 C71 C70 C69 -179.1(6) . . . . ?
C62 C57 C58 C59 -0.3(9) . . . . ?
B1 C57 C58 C59 177.9(6) . . . . ?
C62 C57 C58 C63 -175.0(6) . . . . ?
B1 C57 C58 C63 3.3(10) . . . . ?
C57 C58 C59 C60 0.1(10) . . . . ?
C63 C58 C59 C60 174.9(6) . . . . ?
C58 C59 C60 C61 0.1(10) . . . . ?
C58 C59 C60 C64 179.4(6) . . . . ?
C59 C60 C61 C62 0.1(11) . . . . ?
C64 C60 C61 C62 -179.3(6) . . . . ?
C60 C61 C62 C57 -0.4(11) . . . . ?
C60 C61 C62 C65 -178.6(7) . . . . ?
C58 C57 C62 C61 0.5(9) . . . . ?
B1 C57 C62 C61 -177.8(6) . . . . ?
C58 C57 C62 C65 178.7(6) . . . . ?
B1 C57 C62 C65 0.4(10) . . . . ?
C94 C89 C90 C91 -6.1(12) . . . . ?
C88 C89 C90 C91 174.5(8) . . . . ?
C89 C90 C91 C92 2.5(13) . . . . ?
C93 C92 C91 C90 2.1(12) . . . . ?
N5 C92 C91 C90 179.1(7) . . . . ?
C20 C19 C24 C23 1.0(9) . . . . ?
C20 C19 C24 B2 -174.9(6) . . . . ?
C22 C23 C24 C19 2.2(9) . . . . ?
C22 C23 C24 B2 178.1(6) . . . . ?
C79 C78 N4 C81 -161.4(6) . . . . ?
C77 C78 N4 C81 18.3(9) . . . . ?
C79 C78 N4 C97 35.4(8) . . . . ?
C77 C78 N4 C97 -144.9(6) . . . . ?
C86 C81 N4 C78 -125.7(6) . . . . ?
C82 C81 N4 C78 53.4(8) . . . . ?
C86 C81 N4 C97 38.2(8) . . . . ?
C82 C81 N4 C97 -142.7(6) . . . . ?
C102 C97 N4 C78 46.3(8) . . . . ?
C98 C97 N4 C78 -130.9(6) . . . . ?
C102 C97 N4 C81 -117.8(7) . . . . ?
C98 C97 N4 C81 65.1(7) . . . . ?
C19 C24 B2 C1 152.6(6) . . . . ?
C23 C24 B2 C1 -23.0(9) . . . . ?
C19 C24 B2 C10 -26.5(10) . . . . ?
C23 C24 B2 C10 158.0(6) . . . . ?
C6 C1 B2 C24 117.3(7) . . . . ?
C2 C1 B2 C24 -60.8(8) . . . . ?
C6 C1 B2 C10 -63.7(9) . . . . ?
C2 C1 B2 C10 118.2(7) . . . . ?
C11 C10 B2 C24 124.7(7) . . . . ?
C15 C10 B2 C24 -56.3(9) . . . . ?
C11 C10 B2 C1 -54.2(10) . . . . ?
C15 C10 B2 C1 124.7(7) . . . . ?
C76 C75 B1 C66 20.3(9) . . . . ?
C80 C75 B1 C66 -157.3(6) . . . . ?
C76 C75 B1 C57 -161.1(6) . . . . ?
C80 C75 B1 C57 21.3(10) . . . . ?
C71 C66 B1 C75 61.8(8) . . . . ?
C67 C66 B1 C75 -117.4(7) . . . . ?
C71 C66 B1 C57 -116.8(7) . . . . ?
C67 C66 B1 C57 64.0(8) . . . . ?
C58 C57 B1 C75 52.4(9) . . . . ?
C62 C57 B1 C75 -129.4(7) . . . . ?
C58 C57 B1 C66 -129.1(7) . . . . ?
C62 C57 B1 C66 49.1(9) . . . . ?

_refine_diff_density_max         0.467
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.077



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/Pentane'
_exptl_crystal_preparation       Luminescent
