# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_bsh50_0m
_database_code_depnum_ccdc_archive 'CCDC 1472966'
_audit_update_record             
;
2016-04-08 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C25 H24 N4 O Pd), C H2 Cl2, 3(H2 O)'
_chemical_formula_sum            'C51 H56 Cl2 N8 O5 Pd2'
_chemical_formula_weight         1144.74

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   25.795(4)
_cell_length_b                   9.1440(15)
_cell_length_c                   21.256(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5013.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      30.26

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          1.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3602
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49980
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         30.55
_reflns_number_total             13756
_reflns_number_gt                11994
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1138P)²+37.2340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         13756
_refine_ls_number_parameters     617
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2181
_refine_ls_wR_factor_gt          0.2088
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.095
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.046676(19) 1.02457(6) 0.00478(2) 0.01479(14) Uani 1 1 d U . .
Pd2 Pd 0.003663(19) 0.52216(5) 0.99384(3) 0.01306(13) Uani 1 1 d U . .
Cl1 Cl 0.5903(2) 0.8029(8) 0.7473(3) 0.1077(18) Uani 1 1 d U . .
Cl2 Cl 0.7014(3) 0.8065(12) 0.7346(5) 0.163(3) Uani 1 1 d U . .
O1S O 0.6406(2) 0.0932(9) 0.7728(3) 0.0330(15) Uani 1 1 d U . .
O1 O 1.1827(3) 1.0447(8) -0.0946(4) 0.0328(15) Uani 1 1 d U . .
N5 N -0.07194(19) 0.5186(6) 1.0098(3) 0.0084(11) Uani 1 1 d U . .
C4 C 0.9934(4) 1.0130(10) -0.1173(5) 0.0197(17) Uani 1 1 d U . .
C1 C 1.1380(3) 1.0427(9) -0.0743(4) 0.0187(16) Uani 1 1 d U . .
N2 N 1.0747(3) 0.9720(7) 0.0952(3) 0.0163(12) Uani 1 1 d U . .
C11 C 1.0728(3) 0.9124(9) 0.2058(4) 0.0220(16) Uani 1 1 d U . .
H11 H 1.0529 0.8955 0.2426 0.026 Uiso 1 1 calc R . .
N3 N 0.9688(2) 1.0233(6) 0.0233(3) 0.0092(11) Uani 1 1 d U . .
N6 N -0.0224(2) 0.4756(7) 0.9021(3) 0.0150(12) Uani 1 1 d U . .
O2 O -0.1341(2) 0.5324(7) 1.0878(3) 0.0239(13) Uani 1 1 d U . .
N7 N 0.0816(3) 0.5285(8) 0.9751(4) 0.0232(17) Uani 1 1 d U . .
C3 C 1.0381(3) 1.0870(9) -0.0873(4) 0.0197(15) Uani 1 1 d U . .
H3 H 1.0311 1.1946 -0.0879 0.024 Uiso 1 1 calc R . .
C5 C 0.9956(3) 0.8771(9) -0.1459(4) 0.0215(16) Uani 1 1 d U . .
H5 H 1.0280 0.8284 -0.1494 0.026 Uiso 1 1 calc R . .
C6 C 0.9511(3) 0.8105(10) -0.1696(4) 0.0244(16) Uani 1 1 d U . .
H6 H 0.9538 0.7178 -0.1895 0.029 Uiso 1 1 calc R . .
C7 C 0.9042(4) 0.8757(11) -0.1649(5) 0.0277(18) Uani 1 1 d U . .
H7 H 0.8741 0.8276 -0.1801 0.033 Uiso 1 1 calc R . .
C8 C 0.9005(4) 1.0134(10) -0.1377(5) 0.0259(18) Uani 1 1 d U . .
H8 H 0.8677 1.0599 -0.1346 0.031 Uiso 1 1 calc R . .
C9 C 0.9448(3) 1.0841(9) -0.1149(4) 0.0214(16) Uani 1 1 d U . .
H9 H 0.9423 1.1798 -0.0978 0.026 Uiso 1 1 calc R . .
C2 C 1.0920(4) 1.0613(12) -0.1177(5) 0.031(2) Uani 1 1 d U . .
H2A H 1.0896 0.9728 -0.1444 0.038 Uiso 1 1 calc R . .
H2B H 1.0993 1.1448 -0.1460 0.038 Uiso 1 1 calc R . .
N1 N 1.1222(3) 1.0251(7) -0.0139(4) 0.0211(15) Uani 1 1 d U . .
C17 C 1.1543(3) 0.9998(9) 0.0363(5) 0.0223(17) Uani 1 1 d U . .
C18 C 1.1284(3) 0.9688(9) 0.0948(5) 0.0195(16) Uani 1 1 d U . .
C10 C 1.0489(3) 0.9450(10) 0.1472(5) 0.0211(17) Uani 1 1 d U . .
H10 H 1.0121 0.9475 0.1456 0.025 Uiso 1 1 calc R . .
C12 C 1.1267(4) 0.9061(10) 0.2070(4) 0.0254(17) Uani 1 1 d U . .
H12 H 1.1441 0.8806 0.2449 0.030 Uiso 1 1 calc R . .
C13 C 1.1562(3) 0.9381(9) 0.1512(4) 0.0211(15) Uani 1 1 d U . .
C14 C 1.2105(3) 0.9374(10) 0.1506(5) 0.0258(17) Uani 1 1 d U . .
H14 H 1.2298 0.9173 0.1876 0.031 Uiso 1 1 calc R . .
C15 C 1.2353(4) 0.9670(11) 0.0939(5) 0.0297(19) Uani 1 1 d U . .
H15 H 1.2721 0.9658 0.0930 0.036 Uiso 1 1 calc R . .
C16 C 1.2093(3) 0.9979(9) 0.0392(5) 0.0224(17) Uani 1 1 d U . .
H16 H 1.2286 1.0186 0.0022 0.027 Uiso 1 1 calc R . .
C19 C 0.9421(3) 1.1456(9) 0.0396(4) 0.0184(14) Uani 1 1 d U . .
H19 H 0.9614 1.2333 0.0447 0.022 Uiso 1 1 calc R . .
C20 C 0.8902(3) 1.1530(8) 0.0492(4) 0.0190(14) Uani 1 1 d U . .
H20 H 0.8739 1.2421 0.0609 0.023 Uiso 1 1 calc R . .
C21 C 0.8606(3) 1.0199(9) 0.0409(4) 0.0189(16) Uani 1 1 d U . .
N4 N 0.8078(3) 1.0215(9) 0.0510(5) 0.0317(17) Uani 1 1 d U . .
C24 C 0.7783(4) 0.8824(13) 0.0517(6) 0.041(2) Uani 1 1 d U . .
H24A H 0.7969 0.8088 0.0269 0.062 Uiso 1 1 calc R . .
H24B H 0.7439 0.8982 0.0335 0.062 Uiso 1 1 calc R . .
H24C H 0.7747 0.8480 0.0952 0.062 Uiso 1 1 calc R . .
C25 C 0.7805(4) 1.1543(12) 0.0686(6) 0.037(2) Uani 1 1 d U . .
H25A H 0.7936 1.1894 0.1092 0.056 Uiso 1 1 calc R . .
H25B H 0.7433 1.1339 0.0721 0.056 Uiso 1 1 calc R . .
H25C H 0.7862 1.2294 0.0364 0.056 Uiso 1 1 calc R . .
C22 C 0.8870(3) 0.8923(9) 0.0268(4) 0.0199(15) Uani 1 1 d U . .
H22 H 0.8692 0.8017 0.0236 0.024 Uiso 1 1 calc R . .
C23 C 0.9406(3) 0.9002(8) 0.0175(4) 0.0158(14) Uani 1 1 d U . .
H23 H 0.9583 0.8128 0.0063 0.019 Uiso 1 1 calc R . .
C35 C 0.0044(3) 0.4504(9) 0.8491(4) 0.0169(16) Uani 1 1 d U . .
H35 H 0.0412 0.4512 0.8511 0.020 Uiso 1 1 calc R . .
C36 C -0.0188(3) 0.4232(10) 0.7917(4) 0.0210(15) Uani 1 1 d U . .
H36 H 0.0015 0.4041 0.7553 0.025 Uiso 1 1 calc R . .
C37 C -0.0720(3) 0.4244(9) 0.7882(4) 0.0195(15) Uani 1 1 d U . .
H37 H -0.0885 0.4077 0.7490 0.023 Uiso 1 1 calc R . .
C38 C -0.1019(3) 0.4498(8) 0.8414(4) 0.0156(14) Uani 1 1 d U . .
C39 C -0.1576(3) 0.4515(10) 0.8425(5) 0.0240(17) Uani 1 1 d U . .
H39 H -0.1764 0.4348 0.8048 0.029 Uiso 1 1 calc R . .
C40 C -0.1833(3) 0.4765(9) 0.8966(4) 0.0193(15) Uani 1 1 d U . .
H40 H -0.2201 0.4775 0.8962 0.023 Uiso 1 1 calc R . .
C41 C -0.1569(3) 0.5011(8) 0.9535(4) 0.0193(16) Uani 1 1 d U . .
H41 H -0.1768 0.5189 0.9904 0.023 Uiso 1 1 calc R . .
C42 C -0.1030(3) 0.5007(7) 0.9584(4) 0.0111(13) Uani 1 1 d U . .
C26 C -0.0872(3) 0.5303(9) 1.0698(4) 0.0193(16) Uani 1 1 d U . .
C27 C -0.0435(3) 0.5422(10) 1.1180(5) 0.0222(18) Uani 1 1 d U . .
H27A H -0.0414 0.4497 1.1421 0.027 Uiso 1 1 calc R . .
H27B H -0.0518 0.6216 1.1481 0.027 Uiso 1 1 calc R . .
C28 C 0.0097(3) 0.5737(9) 1.0874(4) 0.0178(15) Uani 1 1 d U . .
H28 H 0.0148 0.6820 1.0896 0.021 Uiso 1 1 calc R . .
C29 C 0.0558(3) 0.5068(9) 1.1173(4) 0.0147(14) Uani 1 1 d U . .
C30 C 0.1031(3) 0.5793(9) 1.1169(4) 0.0187(14) Uani 1 1 d U . .
H30 H 0.1048 0.6744 1.0990 0.022 Uiso 1 1 calc R . .
C31 C 0.1485(3) 0.5177(10) 1.1418(5) 0.0247(17) Uani 1 1 d U . .
H31 H 0.1801 0.5712 1.1400 0.030 Uiso 1 1 calc R . .
C32 C 0.1481(3) 0.3823(10) 1.1685(4) 0.0250(17) Uani 1 1 d U . .
H32 H 0.1789 0.3408 1.1853 0.030 Uiso 1 1 calc R . .
C33 C 0.0997(3) 0.3034(10) 1.1707(4) 0.0236(16) Uani 1 1 d U . .
H33 H 0.0981 0.2094 1.1896 0.028 Uiso 1 1 calc R . .
C34 C 0.0553(3) 0.3660(9) 1.1447(4) 0.0202(15) Uani 1 1 d U . .
H34 H 0.0238 0.3123 1.1454 0.024 Uiso 1 1 calc R . .
C43 C -0.0762(3) 0.4754(8) 0.8988(4) 0.0139(13) Uani 1 1 d U . .
C44 C 0.1113(3) 0.4078(8) 0.9776(4) 0.0184(15) Uani 1 1 d U . .
H44 H 0.0969 0.3220 0.9957 0.022 Uiso 1 1 calc R . .
C45 C 0.1610(3) 0.4013(9) 0.9556(4) 0.0224(16) Uani 1 1 d U . .
H45 H 0.1798 0.3121 0.9579 0.027 Uiso 1 1 calc R . .
C46 C 0.1847(4) 0.5268(10) 0.9292(5) 0.0265(18) Uani 1 1 d U . .
C47 C 0.1540(4) 0.6534(11) 0.9280(5) 0.034(2) Uani 1 1 d U . .
H47 H 0.1677 0.7416 0.9114 0.041 Uiso 1 1 calc R . .
C48 C 0.1038(3) 0.6506(9) 0.9509(4) 0.0223(16) Uani 1 1 d U . .
H48 H 0.0840 0.7382 0.9497 0.027 Uiso 1 1 calc R . .
N8 N 0.2325(4) 0.5218(12) 0.9026(6) 0.050(3) Uani 1 1 d U . .
C49 C 0.2586(4) 0.3795(13) 0.8903(6) 0.044(2) Uani 1 1 d U . .
H49A H 0.2783 0.3499 0.9275 0.066 Uiso 1 1 calc R . .
H49B H 0.2821 0.3899 0.8544 0.066 Uiso 1 1 calc R . .
H49C H 0.2324 0.3051 0.8807 0.066 Uiso 1 1 calc R . .
C51 C 0.6465(6) 0.6990(19) 0.7440(9) 0.067(4) Uani 1 1 d U . .
H51A H 0.6440 0.6296 0.7084 0.081 Uiso 1 1 calc R . .
H51B H 0.6498 0.6413 0.7832 0.081 Uiso 1 1 calc R . .
C50 C 0.2607(8) 0.647(2) 0.8792(11) 0.094(6) Uani 1 1 d U . .
H50A H 0.2460 0.6773 0.8387 0.141 Uiso 1 1 calc R . .
H50B H 0.2972 0.6209 0.8737 0.141 Uiso 1 1 calc R . .
H50C H 0.2578 0.7275 0.9094 0.141 Uiso 1 1 calc R . .
O2S O 0.3746(3) 0.5895(9) 0.2047(3) 0.0402(17) Uani 1 1 d U . .
O3S O 0.2669(3) 0.5605(14) 0.2243(5) 0.062(2) Uani 1 1 d U . .


_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
Pd1 N1 1.987(7) . ?
Pd1 N3 2.047(6) . ?
Pd1 C3 2.051(9) . ?
Pd1 N2 2.110(7) . ?
Pd2 N5 1.980(5) . ?
Pd2 N7 2.049(8) . ?
Pd2 C28 2.050(9) . ?
Pd2 N6 2.107(7) . ?
Cl1 C51 1.734(17) . ?
Cl2 C51 1.735(18) . ?
O1 C1 1.232(10) . ?
N5 C26 1.338(11) . ?
N5 C42 1.366(9) . ?
C4 C5 1.385(13) . ?
C4 C9 1.411(12) . ?
C4 C3 1.481(12) . ?
C1 N1 1.357(10) . ?
C1 C2 1.512(14) . ?
N2 C10 1.313(12) . ?
N2 C18 1.387(10) . ?
C11 C12 1.390(12) . ?
C11 C10 1.422(13) . ?
C11 H11 0.9500 . ?
N3 C23 1.346(9) . ?
N3 C19 1.358(9) . ?
N6 C35 1.342(11) . ?
N6 C43 1.390(9) . ?
O2 C26 1.269(10) . ?
N7 C44 1.345(10) . ?
N7 C48 1.356(11) . ?
C3 C2 1.553(13) . ?
C3 H3 1.0000 . ?
C5 C6 1.394(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.352(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(13) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N1 C17 1.372(13) . ?
C17 C16 1.419(11) . ?
C17 C18 1.440(13) . ?
C18 C13 1.424(12) . ?
C10 H10 0.9500 . ?
C12 C13 1.441(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(11) . ?
C14 C15 1.390(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(14) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C19 C20 1.355(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.447(11) . ?
C20 H20 0.9500 . ?
C21 N4 1.381(11) . ?
C21 C22 1.384(12) . ?
N4 C25 1.452(12) . ?
N4 C24 1.482(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 C23 1.398(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C35 C36 1.383(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(11) . ?
C37 H37 0.9500 . ?
C38 C43 1.408(11) . ?
C38 C39 1.437(11) . ?
C39 C40 1.347(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.407(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.461(11) . ?
C26 C27 1.527(13) . ?
C27 C28 1.546(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.481(11) . ?
C28 H28 1.0000 . ?
C29 C30 1.390(11) . ?
C29 C34 1.413(11) . ?
C30 C31 1.403(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.442(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(12) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C44 C45 1.366(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.415(12) . ?
C45 H45 0.9500 . ?
C46 N8 1.358(13) . ?
C46 C47 1.403(13) . ?
C47 C48 1.382(12) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N8 C50 1.44(2) . ?
N8 C49 1.487(16) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
N1 Pd1 N3 179.5(3) . . ?
N1 Pd1 C3 85.1(3) . . ?
N3 Pd1 C3 94.6(3) . . ?
N1 Pd1 N2 81.2(3) . . ?
N3 Pd1 N2 99.2(3) . . ?
C3 Pd1 N2 166.0(3) . . ?
N5 Pd2 N7 178.5(3) . . ?
N5 Pd2 C28 84.9(3) . . ?
N7 Pd2 C28 96.2(3) . . ?
N5 Pd2 N6 80.9(3) . . ?
N7 Pd2 N6 98.0(3) . . ?
C28 Pd2 N6 165.7(3) . . ?
C26 N5 C42 126.9(6) . . ?
C26 N5 Pd2 116.9(5) . . ?
C42 N5 Pd2 116.2(5) . . ?
C5 C4 C9 117.8(8) . . ?
C5 C4 C3 124.5(8) . . ?
C9 C4 C3 117.7(8) . . ?
O1 C1 N1 127.9(9) . . ?
O1 C1 C2 121.3(8) . . ?
N1 C1 C2 110.8(7) . . ?
C10 N2 C18 120.6(8) . . ?
C10 N2 Pd1 129.5(6) . . ?
C18 N2 Pd1 110.0(6) . . ?
C12 C11 C10 117.4(8) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
C23 N3 C19 116.0(6) . . ?
C23 N3 Pd1 121.2(5) . . ?
C19 N3 Pd1 122.8(5) . . ?
C35 N6 C43 118.2(7) . . ?
C35 N6 Pd2 130.4(5) . . ?
C43 N6 Pd2 111.4(5) . . ?
C44 N7 C48 116.6(7) . . ?
C44 N7 Pd2 121.9(6) . . ?
C48 N7 Pd2 120.8(6) . . ?
C4 C3 C2 116.7(8) . . ?
C4 C3 Pd1 111.6(6) . . ?
C2 C3 Pd1 105.0(6) . . ?
C4 C3 H3 107.8 . . ?
C2 C3 H3 107.8 . . ?
Pd1 C3 H3 107.8 . . ?
C4 C5 C6 121.1(8) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 121.2(8) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 119.5(8) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 120.4(8) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C1 C2 C3 117.8(8) . . ?
C1 C2 H2A 107.9 . . ?
C3 C2 H2A 107.9 . . ?
C1 C2 H2B 107.9 . . ?
C3 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C1 N1 C17 125.0(8) . . ?
C1 N1 Pd1 119.0(6) . . ?
C17 N1 Pd1 115.9(6) . . ?
N1 C17 C16 129.8(9) . . ?
N1 C17 C18 115.1(7) . . ?
C16 C17 C18 115.1(9) . . ?
N2 C18 C13 120.1(8) . . ?
N2 C18 C17 117.7(8) . . ?
C13 C18 C17 122.1(8) . . ?
N2 C10 C11 123.7(8) . . ?
N2 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C11 C12 C13 120.3(8) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C18 119.7(8) . . ?
C14 C13 C12 122.4(8) . . ?
C18 C13 C12 117.9(8) . . ?
C15 C14 C13 117.8(9) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C16 C15 C14 123.3(9) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C17 121.8(9) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C20 C19 N3 125.4(7) . . ?
C20 C19 H19 117.3 . . ?
N3 C19 H19 117.3 . . ?
C19 C20 C21 117.4(7) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
N4 C21 C22 121.9(8) . . ?
N4 C21 C20 119.6(8) . . ?
C22 C21 C20 118.4(7) . . ?
C21 N4 C25 121.8(8) . . ?
C21 N4 C24 119.9(8) . . ?
C25 N4 C24 117.9(8) . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C22 C23 118.3(7) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
N3 C23 C22 124.4(7) . . ?
N3 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
N6 C35 C36 123.2(7) . . ?
N6 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C37 C36 C35 118.6(8) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 C38 120.9(8) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C43 118.2(7) . . ?
C37 C38 C39 124.8(8) . . ?
C43 C38 C39 117.0(7) . . ?
C40 C39 C38 120.6(8) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 121.5(8) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 123.0(8) . . ?
C42 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
N5 C42 C41 130.1(7) . . ?
N5 C42 C43 115.8(7) . . ?
C41 C42 C43 114.1(7) . . ?
O2 C26 N5 124.7(8) . . ?
O2 C26 C27 120.0(8) . . ?
N5 C26 C27 115.4(7) . . ?
C26 C27 C28 112.7(8) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 117.1(8) . . ?
C29 C28 Pd2 112.5(6) . . ?
C27 C28 Pd2 107.4(6) . . ?
C29 C28 H28 106.4 . . ?
C27 C28 H28 106.4 . . ?
Pd2 C28 H28 106.4 . . ?
C30 C29 C34 116.4(8) . . ?
C30 C29 C28 120.4(7) . . ?
C34 C29 C28 123.1(7) . . ?
C29 C30 C31 122.7(8) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C32 C31 C30 121.0(8) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 118.4(8) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 119.5(8) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C29 122.0(8) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.0 . . ?
N6 C43 C38 120.9(7) . . ?
N6 C43 C42 115.4(7) . . ?
C38 C43 C42 123.7(7) . . ?
N7 C44 C45 123.9(8) . . ?
N7 C44 H44 118.0 . . ?
C45 C44 H44 118.0 . . ?
C44 C45 C46 120.3(8) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
N8 C46 C47 122.3(9) . . ?
N8 C46 C45 121.9(9) . . ?
C47 C46 C45 115.6(8) . . ?
C48 C47 C46 120.5(9) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
N7 C48 C47 123.0(8) . . ?
N7 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C46 N8 C50 125.0(13) . . ?
C46 N8 C49 120.9(10) . . ?
C50 N8 C49 113.9(12) . . ?
N8 C49 H49A 109.5 . . ?
N8 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N8 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Cl1 C51 Cl2 112.2(10) . . ?
Cl1 C51 H51A 109.2 . . ?
Cl2 C51 H51A 109.2 . . ?
Cl1 C51 H51B 109.2 . . ?
Cl2 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
N8 C50 H50A 109.5 . . ?
N8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Pd2 N5 C26 -147(11) . . . . ?
C28 Pd2 N5 C26 -7.8(6) . . . . ?
N6 Pd2 N5 C26 173.9(6) . . . . ?
N7 Pd2 N5 C42 34(11) . . . . ?
C28 Pd2 N5 C42 173.8(5) . . . . ?
N6 Pd2 N5 C42 -4.5(5) . . . . ?
N1 Pd1 N2 C10 -179.0(8) . . . . ?
N3 Pd1 N2 C10 0.7(7) . . . . ?
C3 Pd1 N2 C10 169.2(11) . . . . ?
N1 Pd1 N2 C18 1.3(5) . . . . ?
N3 Pd1 N2 C18 -178.9(5) . . . . ?
C3 Pd1 N2 C18 -10.5(15) . . . . ?
N1 Pd1 N3 C23 53(35) . . . . ?
C3 Pd1 N3 C23 93.0(6) . . . . ?
N2 Pd1 N3 C23 -89.8(6) . . . . ?
N1 Pd1 N3 C19 -125(34) . . . . ?
C3 Pd1 N3 C19 -84.2(6) . . . . ?
N2 Pd1 N3 C19 93.0(6) . . . . ?
N5 Pd2 N6 C35 -177.8(7) . . . . ?
N7 Pd2 N6 C35 3.1(7) . . . . ?
C28 Pd2 N6 C35 175.1(11) . . . . ?
N5 Pd2 N6 C43 3.6(5) . . . . ?
N7 Pd2 N6 C43 -175.4(5) . . . . ?
C28 Pd2 N6 C43 -3.5(15) . . . . ?
N5 Pd2 N7 C44 -127(10) . . . . ?
C28 Pd2 N7 C44 93.4(7) . . . . ?
N6 Pd2 N7 C44 -88.6(7) . . . . ?
N5 Pd2 N7 C48 43(11) . . . . ?
C28 Pd2 N7 C48 -96.1(8) . . . . ?
N6 Pd2 N7 C48 81.9(7) . . . . ?
C5 C4 C3 C2 33.9(13) . . . . ?
C9 C4 C3 C2 -148.0(9) . . . . ?
C5 C4 C3 Pd1 -86.8(10) . . . . ?
C9 C4 C3 Pd1 91.3(9) . . . . ?
N1 Pd1 C3 C4 140.0(6) . . . . ?
N3 Pd1 C3 C4 -39.7(6) . . . . ?
N2 Pd1 C3 C4 151.7(10) . . . . ?
N1 Pd1 C3 C2 12.7(6) . . . . ?
N3 Pd1 C3 C2 -167.0(6) . . . . ?
N2 Pd1 C3 C2 24.4(16) . . . . ?
C9 C4 C5 C6 -2.1(14) . . . . ?
C3 C4 C5 C6 176.0(9) . . . . ?
C4 C5 C6 C7 -0.7(14) . . . . ?
C5 C6 C7 C8 2.1(14) . . . . ?
C6 C7 C8 C9 -0.5(15) . . . . ?
C7 C8 C9 C4 -2.4(14) . . . . ?
C5 C4 C9 C8 3.6(13) . . . . ?
C3 C4 C9 C8 -174.6(9) . . . . ?
O1 C1 C2 C3 -168.5(8) . . . . ?
N1 C1 C2 C3 11.3(12) . . . . ?
C4 C3 C2 C1 -140.8(9) . . . . ?
Pd1 C3 C2 C1 -16.7(10) . . . . ?
O1 C1 N1 C17 -2.9(14) . . . . ?
C2 C1 N1 C17 177.2(8) . . . . ?
O1 C1 N1 Pd1 -179.4(7) . . . . ?
C2 C1 N1 Pd1 0.7(9) . . . . ?
N3 Pd1 N1 C1 32(35) . . . . ?
C3 Pd1 N1 C1 -8.5(6) . . . . ?
N2 Pd1 N1 C1 174.3(6) . . . . ?
N3 Pd1 N1 C17 -145(34) . . . . ?
C3 Pd1 N1 C17 174.7(6) . . . . ?
N2 Pd1 N1 C17 -2.5(5) . . . . ?
C1 N1 C17 C16 5.8(13) . . . . ?
Pd1 N1 C17 C16 -177.7(7) . . . . ?
C1 N1 C17 C18 -173.5(7) . . . . ?
Pd1 N1 C17 C18 3.1(9) . . . . ?
C10 N2 C18 C13 -0.9(12) . . . . ?
Pd1 N2 C18 C13 178.9(6) . . . . ?
C10 N2 C18 C17 -179.8(7) . . . . ?
Pd1 N2 C18 C17 -0.1(9) . . . . ?
N1 C17 C18 N2 -1.9(11) . . . . ?
C16 C17 C18 N2 178.7(7) . . . . ?
N1 C17 C18 C13 179.1(7) . . . . ?
C16 C17 C18 C13 -0.2(12) . . . . ?
C18 N2 C10 C11 0.4(13) . . . . ?
Pd1 N2 C10 C11 -179.2(6) . . . . ?
C12 C11 C10 N2 -1.3(13) . . . . ?
C10 C11 C12 C13 2.6(13) . . . . ?
N2 C18 C13 C14 -179.0(8) . . . . ?
C17 C18 C13 C14 -0.1(13) . . . . ?
N2 C18 C13 C12 2.1(12) . . . . ?
C17 C18 C13 C12 -179.0(8) . . . . ?
C11 C12 C13 C14 178.1(9) . . . . ?
C11 C12 C13 C18 -3.0(13) . . . . ?
C18 C13 C14 C15 -0.1(13) . . . . ?
C12 C13 C14 C15 178.8(8) . . . . ?
C13 C14 C15 C16 0.6(15) . . . . ?
C14 C15 C16 C17 -0.9(15) . . . . ?
N1 C17 C16 C15 -178.5(8) . . . . ?
C18 C17 C16 C15 0.7(12) . . . . ?
C23 N3 C19 C20 -1.1(12) . . . . ?
Pd1 N3 C19 C20 176.3(6) . . . . ?
N3 C19 C20 C21 -0.6(13) . . . . ?
C19 C20 C21 N4 179.0(8) . . . . ?
C19 C20 C21 C22 3.1(12) . . . . ?
C22 C21 N4 C25 177.1(9) . . . . ?
C20 C21 N4 C25 1.3(14) . . . . ?
C22 C21 N4 C24 4.6(15) . . . . ?
C20 C21 N4 C24 -171.2(9) . . . . ?
N4 C21 C22 C23 -179.7(8) . . . . ?
C20 C21 C22 C23 -3.9(12) . . . . ?
C19 N3 C23 C22 0.2(11) . . . . ?
Pd1 N3 C23 C22 -177.2(6) . . . . ?
C21 C22 C23 N3 2.3(12) . . . . ?
C43 N6 C35 C36 -0.5(12) . . . . ?
Pd2 N6 C35 C36 -179.0(6) . . . . ?
N6 C35 C36 C37 1.2(13) . . . . ?
C35 C36 C37 C38 -1.1(13) . . . . ?
C36 C37 C38 C43 0.5(12) . . . . ?
C36 C37 C38 C39 -179.3(8) . . . . ?
C37 C38 C39 C40 179.7(8) . . . . ?
C43 C38 C39 C40 -0.1(12) . . . . ?
C38 C39 C40 C41 -0.2(13) . . . . ?
C39 C40 C41 C42 -0.4(13) . . . . ?
C26 N5 C42 C41 5.5(12) . . . . ?
Pd2 N5 C42 C41 -176.3(6) . . . . ?
C26 N5 C42 C43 -173.7(7) . . . . ?
Pd2 N5 C42 C43 4.5(7) . . . . ?
C40 C41 C42 N5 -178.0(7) . . . . ?
C40 C41 C42 C43 1.2(11) . . . . ?
C42 N5 C26 O2 -3.1(13) . . . . ?
Pd2 N5 C26 O2 178.7(7) . . . . ?
C42 N5 C26 C27 177.2(7) . . . . ?
Pd2 N5 C26 C27 -1.0(9) . . . . ?
O2 C26 C27 C28 -166.7(8) . . . . ?
N5 C26 C27 C28 13.0(11) . . . . ?
C26 C27 C28 C29 -145.3(8) . . . . ?
C26 C27 C28 Pd2 -17.7(9) . . . . ?
N5 Pd2 C28 C29 144.0(6) . . . . ?
N7 Pd2 C28 C29 -37.0(6) . . . . ?
N6 Pd2 C28 C29 151.0(10) . . . . ?
N5 Pd2 C28 C27 13.7(5) . . . . ?
N7 Pd2 C28 C27 -167.2(6) . . . . ?
N6 Pd2 C28 C27 20.8(16) . . . . ?
C27 C28 C29 C30 -146.7(8) . . . . ?
Pd2 C28 C29 C30 88.3(8) . . . . ?
C27 C28 C29 C34 36.6(12) . . . . ?
Pd2 C28 C29 C34 -88.5(9) . . . . ?
C34 C29 C30 C31 0.3(12) . . . . ?
C28 C29 C30 C31 -176.7(8) . . . . ?
C29 C30 C31 C32 -0.7(14) . . . . ?
C30 C31 C32 C33 0.0(14) . . . . ?
C31 C32 C33 C34 1.0(13) . . . . ?
C32 C33 C34 C29 -1.5(13) . . . . ?
C30 C29 C34 C33 0.8(12) . . . . ?
C28 C29 C34 C33 177.7(8) . . . . ?
C35 N6 C43 C38 -0.2(11) . . . . ?
Pd2 N6 C43 C38 178.6(5) . . . . ?
C35 N6 C43 C42 178.9(7) . . . . ?
Pd2 N6 C43 C42 -2.4(8) . . . . ?
C37 C38 C43 N6 0.2(11) . . . . ?
C39 C38 C43 N6 179.9(7) . . . . ?
C37 C38 C43 C42 -178.8(7) . . . . ?
C39 C38 C43 C42 1.0(11) . . . . ?
N5 C42 C43 N6 -1.2(9) . . . . ?
C41 C42 C43 N6 179.5(6) . . . . ?
N5 C42 C43 C38 177.8(6) . . . . ?
C41 C42 C43 C38 -1.5(10) . . . . ?
C48 N7 C44 C45 -2.2(13) . . . . ?
Pd2 N7 C44 C45 168.6(7) . . . . ?
N7 C44 C45 C46 1.3(14) . . . . ?
C44 C45 C46 N8 -174.9(10) . . . . ?
C44 C45 C46 C47 0.2(14) . . . . ?
N8 C46 C47 C48 174.5(11) . . . . ?
C45 C46 C47 C48 -0.7(16) . . . . ?
C44 N7 C48 C47 1.8(14) . . . . ?
Pd2 N7 C48 C47 -169.2(8) . . . . ?
C46 C47 C48 N7 -0.3(16) . . . . ?
C47 C46 N8 C50 10(2) . . . . ?
C45 C46 N8 C50 -175.0(15) . . . . ?
C47 C46 N8 C49 -164.5(12) . . . . ?
C45 C46 N8 C49 10.4(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        30.55
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         4.795
_refine_diff_density_min         -2.050
_refine_diff_density_rms         0.245
####################################################################### 
# 
# 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_mo_bwsio75_0m
_database_code_depnum_ccdc_archive 'CCDC 1472967'
_audit_update_record             
;
2016-04-08 deposited with the CCDC.
2019-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H11 Br N2'
_chemical_formula_sum            'C18 H11 Br N2'
_chemical_formula_weight         335.20

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   26.203(4)
_cell_length_b                   10.6440(15)
_cell_length_c                   30.852(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.633(2)
_cell_angle_gamma                90.00
_cell_volume                     8245(2)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      29.73

_exptl_crystal_description       tetrahedron
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4032
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2472
_exptl_absorpt_correction_T_max  0.2675
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42824
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         30.16
_reflns_number_total             11605
_reflns_number_gt                8374
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0503P)²+12.4535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11605
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.176939(12) -0.10811(3) 0.130308(11) 0.01872(8) Uani 1 1 d . . .
Br2 Br 0.791694(12) 0.36599(3) 0.938284(10) 0.02053(8) Uani 1 1 d . . .
Br3 Br 0.028013(12) -0.12659(3) 0.139448(10) 0.01864(8) Uani 1 1 d . . .
N1 N 0.24144(10) 0.3216(2) 0.20801(8) 0.0171(5) Uani 1 1 d . . .
N2 N 0.18299(9) 0.1445(2) 0.15100(8) 0.0139(5) Uani 1 1 d . . .
N3 N 0.79926(9) 0.6167(2) 0.96088(8) 0.0124(5) Uani 1 1 d . . .
N4 N 0.85953(9) 0.7869(2) 1.01936(8) 0.0142(5) Uani 1 1 d . . .
N5 N -0.07219(10) 0.2894(2) 0.08206(8) 0.0164(5) Uani 1 1 d . . .
N6 N -0.00454(9) 0.1193(2) 0.13598(8) 0.0142(5) Uani 1 1 d . . .
C1 C 0.25557(14) 0.5357(3) 0.23478(11) 0.0252(7) Uani 1 1 d . . .
H1 H 0.2771 0.5937 0.2555 0.030 Uiso 1 1 calc R . .
C2 C 0.26957(13) 0.4078(3) 0.23561(11) 0.0217(7) Uani 1 1 d . . .
H2 H 0.3013 0.3817 0.2574 0.026 Uiso 1 1 calc R . .
C3 C 0.19687(12) 0.3594(3) 0.17638(10) 0.0144(6) Uani 1 1 d . . .
C4 C 0.16573(12) 0.2667(3) 0.14530(10) 0.0139(6) Uani 1 1 d . . .
C5 C 0.11986(11) 0.3045(3) 0.11098(9) 0.0129(5) Uani 1 1 d . . .
C6 C 0.09176(11) 0.2122(3) 0.07933(10) 0.0141(6) Uani 1 1 d . . .
C7 C 0.04600(11) 0.2418(3) 0.03964(10) 0.0144(6) Uani 1 1 d . . .
C8 C 0.04832(12) 0.3406(3) 0.01042(10) 0.0157(6) Uani 1 1 d . . .
H8 H 0.0790 0.3926 0.0166 0.019 Uiso 1 1 calc R . .
C9 C 0.00579(12) 0.3627(3) -0.02751(10) 0.0190(6) Uani 1 1 d . . .
H9 H 0.0076 0.4298 -0.0473 0.023 Uiso 1 1 calc R . .
C10 C -0.03943(12) 0.2879(3) -0.03693(10) 0.0188(6) Uani 1 1 d . . .
H10 H -0.0686 0.3045 -0.0628 0.023 Uiso 1 1 calc R . .
C11 C 0.21001(14) 0.5740(3) 0.20316(11) 0.0218(7) Uani 1 1 d . . .
H11 H 0.1993 0.6595 0.2018 0.026 Uiso 1 1 calc R . .
C12 C 0.17912(12) 0.4856(3) 0.17264(10) 0.0179(6) Uani 1 1 d . . .
C13 C 0.13069(12) 0.5189(3) 0.13954(10) 0.0195(6) Uani 1 1 d . . .
H13 H 0.1182 0.6030 0.1382 0.023 Uiso 1 1 calc R . .
C14 C 0.10206(13) 0.4325(3) 0.10993(10) 0.0186(6) Uani 1 1 d . . .
H14 H 0.0699 0.4571 0.0883 0.022 Uiso 1 1 calc R . .
C15 C 0.15425(11) 0.0633(3) 0.12233(10) 0.0131(5) Uani 1 1 d . . .
C16 C 0.10951(12) 0.0891(3) 0.08616(10) 0.0154(6) Uani 1 1 d . . .
H16 H 0.0916 0.0238 0.0667 0.018 Uiso 1 1 calc R . .
C17 C -0.04179(12) 0.1888(3) -0.00845(10) 0.0194(6) Uani 1 1 d . . .
H17 H -0.0726 0.1372 -0.0149 0.023 Uiso 1 1 calc R . .
C18 C 0.00076(12) 0.1645(3) 0.02952(10) 0.0175(6) Uani 1 1 d . . .
H18 H -0.0008 0.0955 0.0486 0.021 Uiso 1 1 calc R . .
C19 C 0.87876(12) 0.9998(3) 1.04565(10) 0.0168(6) Uani 1 1 d . . .
H19 H 0.9022 1.0562 1.0657 0.020 Uiso 1 1 calc R . .
C20 C 0.83286(12) 1.0422(3) 1.01527(10) 0.0171(6) Uani 1 1 d . . .
H20 H 0.8234 1.1285 1.0147 0.021 Uiso 1 1 calc R . .
C21 C 0.79989(11) 0.9570(3) 0.98495(10) 0.0132(5) Uani 1 1 d . . .
C22 C 0.75249(12) 0.9944(3) 0.95124(10) 0.0162(6) Uani 1 1 d . . .
H22 H 0.7409 1.0792 0.9504 0.019 Uiso 1 1 calc R . .
C23 C 0.72367(12) 0.9116(3) 0.92045(10) 0.0149(6) Uani 1 1 d . . .
H23 H 0.6929 0.9398 0.8980 0.018 Uiso 1 1 calc R . .
C24 C 0.73896(11) 0.7822(3) 0.92135(9) 0.0118(5) Uani 1 1 d . . .
C25 C 0.71019(11) 0.6923(3) 0.88905(9) 0.0121(5) Uani 1 1 d . . .
C26 C 0.66477(11) 0.7261(3) 0.84907(9) 0.0132(6) Uani 1 1 d . . .
C27 C 0.67039(12) 0.8197(3) 0.81882(10) 0.0167(6) Uani 1 1 d . . .
H27 H 0.7023 0.8676 0.8250 0.020 Uiso 1 1 calc R . .
C28 C 0.62928(13) 0.8424(3) 0.77974(11) 0.0203(6) Uani 1 1 d . . .
H28 H 0.6332 0.9063 0.7594 0.024 Uiso 1 1 calc R . .
C29 C 0.58284(12) 0.7731(3) 0.77008(10) 0.0197(6) Uani 1 1 d . . .
H29 H 0.5552 0.7882 0.7430 0.024 Uiso 1 1 calc R . .
C30 C 0.78358(11) 0.7395(2) 0.95610(9) 0.0101(5) Uani 1 1 d . . .
C31 C 0.77040(11) 0.5389(2) 0.93122(10) 0.0135(6) Uani 1 1 d . . .
C32 C 0.72667(12) 0.5682(3) 0.89482(10) 0.0144(6) Uani 1 1 d . . .
H32 H 0.7086 0.5049 0.8745 0.017 Uiso 1 1 calc R . .
C33 C 0.61764(11) 0.6570(3) 0.83941(10) 0.0143(6) Uani 1 1 d . . .
H33 H 0.6135 0.5933 0.8597 0.017 Uiso 1 1 calc R . .
C34 C 0.57663(12) 0.6809(3) 0.80025(10) 0.0184(6) Uani 1 1 d . . .
H34 H 0.5444 0.6344 0.7941 0.022 Uiso 1 1 calc R . .
C35 C 0.81535(11) 0.8292(3) 0.98818(9) 0.0113(5) Uani 1 1 d . . .
C36 C 0.89005(12) 0.8715(3) 1.04627(10) 0.0172(6) Uani 1 1 d . . .
H36 H 0.9218 0.8428 1.0675 0.021 Uiso 1 1 calc R . .
C37 C -0.10622(12) 0.5002(3) 0.06687(11) 0.0179(6) Uani 1 1 d . . .
H37 H -0.1295 0.5563 0.0465 0.021 Uiso 1 1 calc R . .
C38 C -0.10340(12) 0.3735(3) 0.05593(10) 0.0188(6) Uani 1 1 d . . .
H38 H -0.1256 0.3458 0.0275 0.023 Uiso 1 1 calc R . .
C39 C -0.03925(11) 0.3298(3) 0.12186(9) 0.0129(5) Uani 1 1 d . . .
C40 C -0.00315(11) 0.2403(3) 0.15061(9) 0.0125(5) Uani 1 1 d . . .
C41 C 0.03136(11) 0.2812(3) 0.19227(9) 0.0127(5) Uani 1 1 d . . .
C42 C 0.06597(11) 0.1903(3) 0.21979(10) 0.0143(6) Uani 1 1 d . . .
C43 C 0.10399(11) 0.2241(3) 0.26408(9) 0.0129(5) Uani 1 1 d . . .
C44 C 0.10050(12) 0.1644(3) 0.30360(10) 0.0165(6) Uani 1 1 d . . .
H44 H 0.0737 0.1030 0.3021 0.020 Uiso 1 1 calc R . .
C45 C 0.13630(13) 0.1951(3) 0.34506(10) 0.0202(6) Uani 1 1 d . . .
H45 H 0.1336 0.1553 0.3719 0.024 Uiso 1 1 calc R . .
C46 C 0.17558(13) 0.2829(3) 0.34745(11) 0.0228(7) Uani 1 1 d . . .
H46 H 0.1999 0.3034 0.3759 0.027 Uiso 1 1 calc R . .
C47 C -0.07440(12) 0.5412(3) 0.10783(10) 0.0172(6) Uani 1 1 d . . .
H47 H -0.0759 0.6263 0.1167 0.021 Uiso 1 1 calc R . .
C48 C -0.03936(11) 0.4561(3) 0.13673(10) 0.0149(6) Uani 1 1 d . . .
C49 C 0.02846(12) 0.0410(3) 0.16210(10) 0.0146(6) Uani 1 1 d . . .
C50 C 0.06411(12) 0.0684(3) 0.20418(10) 0.0151(6) Uani 1 1 d . . .
H50 H 0.0864 0.0051 0.2215 0.018 Uiso 1 1 calc R . .
C51 C 0.02916(12) 0.4088(3) 0.20649(10) 0.0158(6) Uani 1 1 d . . .
H51 H 0.0516 0.4352 0.2350 0.019 Uiso 1 1 calc R . .
C52 C -0.00480(12) 0.4924(3) 0.17956(10) 0.0181(6) Uani 1 1 d . . .
H52 H -0.0055 0.5767 0.1895 0.022 Uiso 1 1 calc R . .
C53 C 0.14358(12) 0.3132(3) 0.26701(10) 0.0184(6) Uani 1 1 d . . .
H53 H 0.1460 0.3550 0.2405 0.022 Uiso 1 1 calc R . .
C54 C 0.17964(13) 0.3415(3) 0.30846(11) 0.0240(7) Uani 1 1 d . . .
H54 H 0.2071 0.4011 0.3101 0.029 Uiso 1 1 calc R . .


_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 C15 1.913(3) . ?
Br2 C31 1.918(3) . ?
Br3 C49 1.915(3) . ?
N1 C2 1.324(4) . ?
N1 C3 1.351(4) . ?
N2 C15 1.310(4) . ?
N2 C4 1.372(3) . ?
N3 C31 1.303(4) . ?
N3 C30 1.365(3) . ?
N4 C36 1.327(4) . ?
N4 C35 1.353(3) . ?
N5 C38 1.320(4) . ?
N5 C39 1.353(4) . ?
N6 C49 1.301(4) . ?
N6 C40 1.361(3) . ?
C1 C11 1.370(5) . ?
C1 C2 1.408(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C12 1.415(4) . ?
C3 C4 1.453(4) . ?
C4 C5 1.414(4) . ?
C5 C6 1.432(4) . ?
C5 C14 1.438(4) . ?
C6 C16 1.386(4) . ?
C6 C7 1.482(4) . ?
C7 C8 1.398(4) . ?
C7 C18 1.403(4) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C17 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.427(4) . ?
C13 C14 1.360(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.395(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.372(4) . ?
C19 C36 1.397(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(4) . ?
C20 H20 0.9500 . ?
C21 C35 1.415(4) . ?
C21 C22 1.429(4) . ?
C22 C23 1.356(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.432(4) . ?
C23 H23 0.9500 . ?
C24 C30 1.416(4) . ?
C24 C25 1.431(4) . ?
C25 C32 1.385(4) . ?
C25 C26 1.492(4) . ?
C26 C33 1.394(4) . ?
C26 C27 1.401(4) . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 C34 1.393(4) . ?
C29 H29 0.9500 . ?
C30 C35 1.453(4) . ?
C31 C32 1.391(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 H36 0.9500 . ?
C37 C47 1.371(4) . ?
C37 C38 1.398(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C48 1.421(4) . ?
C39 C40 1.452(4) . ?
C40 C41 1.412(4) . ?
C41 C42 1.428(4) . ?
C41 C51 1.433(4) . ?
C42 C50 1.380(4) . ?
C42 C43 1.487(4) . ?
C43 C53 1.389(4) . ?
C43 C44 1.401(4) . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(5) . ?
C45 H45 0.9500 . ?
C46 C54 1.386(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.410(4) . ?
C47 H47 0.9500 . ?
C48 C52 1.425(4) . ?
C49 C50 1.396(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.361(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.388(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C3 117.7(3) . . ?
C15 N2 C4 115.7(2) . . ?
C31 N3 C30 115.9(2) . . ?
C36 N4 C35 117.3(2) . . ?
C38 N5 C39 117.4(3) . . ?
C49 N6 C40 116.8(2) . . ?
C11 C1 C2 118.0(3) . . ?
C11 C1 H1 121.0 . . ?
C2 C1 H1 121.0 . . ?
N1 C2 C1 124.4(3) . . ?
N1 C2 H2 117.8 . . ?
C1 C2 H2 117.8 . . ?
N1 C3 C12 122.5(3) . . ?
N1 C3 C4 118.7(3) . . ?
C12 C3 C4 118.8(3) . . ?
N2 C4 C5 123.0(3) . . ?
N2 C4 C3 117.2(3) . . ?
C5 C4 C3 119.8(2) . . ?
C4 C5 C6 118.5(2) . . ?
C4 C5 C14 119.2(3) . . ?
C6 C5 C14 122.3(3) . . ?
C16 C6 C5 117.4(3) . . ?
C16 C6 C7 118.9(3) . . ?
C5 C6 C7 123.7(2) . . ?
C8 C7 C18 119.2(3) . . ?
C8 C7 C6 121.2(3) . . ?
C18 C7 C6 119.5(3) . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C17 C10 C9 119.6(3) . . ?
C17 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C1 C11 C12 119.6(3) . . ?
C1 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C3 117.8(3) . . ?
C11 C12 C13 122.3(3) . . ?
C3 C12 C13 119.9(3) . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C5 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C5 C14 H14 119.6 . . ?
N2 C15 C16 126.8(3) . . ?
N2 C15 Br1 116.4(2) . . ?
C16 C15 Br1 116.7(2) . . ?
C6 C16 C15 118.4(3) . . ?
C6 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C10 C17 C18 120.3(3) . . ?
C10 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C7 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C7 C18 H18 120.0 . . ?
C20 C19 C36 118.1(3) . . ?
C20 C19 H19 120.9 . . ?
C36 C19 H19 120.9 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C35 117.6(3) . . ?
C20 C21 C22 123.0(3) . . ?
C35 C21 C22 119.4(2) . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 121.0(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C30 C24 C25 118.0(2) . . ?
C30 C24 C23 119.3(2) . . ?
C25 C24 C23 122.7(2) . . ?
C32 C25 C24 117.8(2) . . ?
C32 C25 C26 118.8(2) . . ?
C24 C25 C26 123.4(2) . . ?
C33 C26 C27 119.2(3) . . ?
C33 C26 C25 119.8(3) . . ?
C27 C26 C25 120.7(3) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C34 119.7(3) . . ?
C28 C29 H29 120.1 . . ?
C34 C29 H29 120.1 . . ?
N3 C30 C24 123.1(2) . . ?
N3 C30 C35 117.3(2) . . ?
C24 C30 C35 119.5(2) . . ?
N3 C31 C32 127.1(3) . . ?
N3 C31 Br2 116.0(2) . . ?
C32 C31 Br2 116.9(2) . . ?
C25 C32 C31 118.2(2) . . ?
C25 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C34 C33 C26 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C26 C33 H33 119.8 . . ?
C33 C34 C29 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
N4 C35 C21 122.7(2) . . ?
N4 C35 C30 118.2(2) . . ?
C21 C35 C30 119.1(2) . . ?
N4 C36 C19 124.6(3) . . ?
N4 C36 H36 117.7 . . ?
C19 C36 H36 117.7 . . ?
C47 C37 C38 118.0(3) . . ?
C47 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
N5 C38 C37 125.0(3) . . ?
N5 C38 H38 117.5 . . ?
C37 C38 H38 117.5 . . ?
N5 C39 C48 122.3(3) . . ?
N5 C39 C40 118.7(2) . . ?
C48 C39 C40 119.0(2) . . ?
N6 C40 C41 122.9(3) . . ?
N6 C40 C39 117.8(2) . . ?
C41 C40 C39 119.3(2) . . ?
C40 C41 C42 117.7(2) . . ?
C40 C41 C51 120.0(2) . . ?
C42 C41 C51 122.3(3) . . ?
C50 C42 C41 118.5(3) . . ?
C50 C42 C43 119.7(2) . . ?
C41 C42 C43 121.8(3) . . ?
C53 C43 C44 119.1(3) . . ?
C53 C43 C42 121.1(3) . . ?
C44 C43 C42 119.8(3) . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C54 120.1(3) . . ?
C45 C46 H46 120.0 . . ?
C54 C46 H46 120.0 . . ?
C37 C47 C48 119.5(3) . . ?
C37 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C39 117.7(3) . . ?
C47 C48 C52 122.6(3) . . ?
C39 C48 C52 119.8(3) . . ?
N6 C49 C50 126.3(3) . . ?
N6 C49 Br3 115.9(2) . . ?
C50 C49 Br3 117.8(2) . . ?
C42 C50 C49 117.9(3) . . ?
C42 C50 H50 121.0 . . ?
C49 C50 H50 121.0 . . ?
C52 C51 C41 120.6(3) . . ?
C52 C51 H51 119.7 . . ?
C41 C51 H51 119.7 . . ?
C51 C52 C48 121.3(3) . . ?
C51 C52 H52 119.3 . . ?
C48 C52 H52 119.3 . . ?
C54 C53 C43 120.5(3) . . ?
C54 C53 H53 119.8 . . ?
C43 C53 H53 119.8 . . ?
C46 C54 C53 120.0(3) . . ?
C46 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?

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
C3 N1 C2 C1 1.4(5) . . . . ?
C11 C1 C2 N1 -0.5(5) . . . . ?
C2 N1 C3 C12 -1.4(4) . . . . ?
C2 N1 C3 C4 179.2(3) . . . . ?
C15 N2 C4 C5 0.2(4) . . . . ?
C15 N2 C4 C3 -179.7(3) . . . . ?
N1 C3 C4 N2 1.9(4) . . . . ?
C12 C3 C4 N2 -177.6(3) . . . . ?
N1 C3 C4 C5 -178.0(3) . . . . ?
C12 C3 C4 C5 2.6(4) . . . . ?
N2 C4 C5 C6 -3.3(4) . . . . ?
C3 C4 C5 C6 176.5(3) . . . . ?
N2 C4 C5 C14 174.6(3) . . . . ?
C3 C4 C5 C14 -5.5(4) . . . . ?
C4 C5 C6 C16 4.0(4) . . . . ?
C14 C5 C6 C16 -173.8(3) . . . . ?
C4 C5 C6 C7 -174.6(3) . . . . ?
C14 C5 C6 C7 7.5(4) . . . . ?
C16 C6 C7 C8 -130.3(3) . . . . ?
C5 C6 C7 C8 48.3(4) . . . . ?
C16 C6 C7 C18 45.6(4) . . . . ?
C5 C6 C7 C18 -135.7(3) . . . . ?
C18 C7 C8 C9 1.2(4) . . . . ?
C6 C7 C8 C9 177.2(3) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C17 -1.0(5) . . . . ?
C2 C1 C11 C12 -0.4(5) . . . . ?
C1 C11 C12 C3 0.3(5) . . . . ?
C1 C11 C12 C13 178.7(3) . . . . ?
N1 C3 C12 C11 0.6(4) . . . . ?
C4 C3 C12 C11 -180.0(3) . . . . ?
N1 C3 C12 C13 -177.8(3) . . . . ?
C4 C3 C12 C13 1.6(4) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
C3 C12 C13 C14 -2.9(5) . . . . ?
C12 C13 C14 C5 -0.2(5) . . . . ?
C4 C5 C14 C13 4.4(4) . . . . ?
C6 C5 C14 C13 -177.7(3) . . . . ?
C4 N2 C15 C16 2.3(4) . . . . ?
C4 N2 C15 Br1 -179.0(2) . . . . ?
C5 C6 C16 C15 -1.9(4) . . . . ?
C7 C6 C16 C15 176.9(3) . . . . ?
N2 C15 C16 C6 -1.4(5) . . . . ?
Br1 C15 C16 C6 179.9(2) . . . . ?
C9 C10 C17 C18 0.3(5) . . . . ?
C10 C17 C18 C7 1.2(5) . . . . ?
C8 C7 C18 C17 -1.9(4) . . . . ?
C6 C7 C18 C17 -177.9(3) . . . . ?
C36 C19 C20 C21 -2.2(4) . . . . ?
C19 C20 C21 C35 1.6(4) . . . . ?
C19 C20 C21 C22 -177.7(3) . . . . ?
C20 C21 C22 C23 175.2(3) . . . . ?
C35 C21 C22 C23 -4.0(4) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
C22 C23 C24 C30 2.7(4) . . . . ?
C22 C23 C24 C25 -178.9(3) . . . . ?
C30 C24 C25 C32 2.3(4) . . . . ?
C23 C24 C25 C32 -176.1(3) . . . . ?
C30 C24 C25 C26 -175.8(3) . . . . ?
C23 C24 C25 C26 5.8(4) . . . . ?
C32 C25 C26 C33 49.8(4) . . . . ?
C24 C25 C26 C33 -132.1(3) . . . . ?
C32 C25 C26 C27 -124.7(3) . . . . ?
C24 C25 C26 C27 53.3(4) . . . . ?
C33 C26 C27 C28 -0.2(4) . . . . ?
C25 C26 C27 C28 174.4(3) . . . . ?
C26 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C34 1.2(5) . . . . ?
C31 N3 C30 C24 -0.1(4) . . . . ?
C31 N3 C30 C35 -179.1(3) . . . . ?
C25 C24 C30 N3 -2.0(4) . . . . ?
C23 C24 C30 N3 176.5(3) . . . . ?
C25 C24 C30 C35 177.0(2) . . . . ?
C23 C24 C30 C35 -4.5(4) . . . . ?
C30 N3 C31 C32 2.0(4) . . . . ?
C30 N3 C31 Br2 -179.20(19) . . . . ?
C24 C25 C32 C31 -0.7(4) . . . . ?
C26 C25 C32 C31 177.5(3) . . . . ?
N3 C31 C32 C25 -1.6(5) . . . . ?
Br2 C31 C32 C25 179.6(2) . . . . ?
C27 C26 C33 C34 -0.1(4) . . . . ?
C25 C26 C33 C34 -174.8(3) . . . . ?
C26 C33 C34 C29 1.0(4) . . . . ?
C28 C29 C34 C33 -1.5(5) . . . . ?
C36 N4 C35 C21 -2.9(4) . . . . ?
C36 N4 C35 C30 175.3(3) . . . . ?
C20 C21 C35 N4 1.1(4) . . . . ?
C22 C21 C35 N4 -179.7(3) . . . . ?
C20 C21 C35 C30 -177.2(3) . . . . ?
C22 C21 C35 C30 2.0(4) . . . . ?
N3 C30 C35 N4 2.8(4) . . . . ?
C24 C30 C35 N4 -176.2(3) . . . . ?
N3 C30 C35 C21 -178.8(2) . . . . ?
C24 C30 C35 C21 2.2(4) . . . . ?
C35 N4 C36 C19 2.3(4) . . . . ?
C20 C19 C36 N4 0.2(5) . . . . ?
C39 N5 C38 C37 -2.1(5) . . . . ?
C47 C37 C38 N5 -0.2(5) . . . . ?
C38 N5 C39 C48 3.0(4) . . . . ?
C38 N5 C39 C40 -177.9(3) . . . . ?
C49 N6 C40 C41 -1.0(4) . . . . ?
C49 N6 C40 C39 179.4(3) . . . . ?
N5 C39 C40 N6 -0.3(4) . . . . ?
C48 C39 C40 N6 178.8(3) . . . . ?
N5 C39 C40 C41 -179.9(3) . . . . ?
C48 C39 C40 C41 -0.8(4) . . . . ?
N6 C40 C41 C42 -0.1(4) . . . . ?
C39 C40 C41 C42 179.5(3) . . . . ?
N6 C40 C41 C51 -177.3(3) . . . . ?
C39 C40 C41 C51 2.2(4) . . . . ?
C40 C41 C42 C50 0.4(4) . . . . ?
C51 C41 C42 C50 177.6(3) . . . . ?
C40 C41 C42 C43 179.6(3) . . . . ?
C51 C41 C42 C43 -3.2(4) . . . . ?
C50 C42 C43 C53 118.9(3) . . . . ?
C41 C42 C43 C53 -60.3(4) . . . . ?
C50 C42 C43 C44 -60.3(4) . . . . ?
C41 C42 C43 C44 120.5(3) . . . . ?
C53 C43 C44 C45 0.3(4) . . . . ?
C42 C43 C44 C45 179.5(3) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C44 C45 C46 C54 0.1(5) . . . . ?
C38 C37 C47 C48 1.6(4) . . . . ?
C37 C47 C48 C39 -0.7(4) . . . . ?
C37 C47 C48 C52 179.4(3) . . . . ?
N5 C39 C48 C47 -1.7(4) . . . . ?
C40 C39 C48 C47 179.2(3) . . . . ?
N5 C39 C48 C52 178.2(3) . . . . ?
C40 C39 C48 C52 -0.8(4) . . . . ?
C40 N6 C49 C50 1.8(4) . . . . ?
C40 N6 C49 Br3 -177.2(2) . . . . ?
C41 C42 C50 C49 0.2(4) . . . . ?
C43 C42 C50 C49 -179.0(3) . . . . ?
N6 C49 C50 C42 -1.5(5) . . . . ?
Br3 C49 C50 C42 177.5(2) . . . . ?
C40 C41 C51 C52 -2.1(4) . . . . ?
C42 C41 C51 C52 -179.2(3) . . . . ?
C41 C51 C52 C48 0.5(5) . . . . ?
C47 C48 C52 C51 -179.1(3) . . . . ?
C39 C48 C52 C51 1.0(5) . . . . ?
C44 C43 C53 C54 0.8(4) . . . . ?
C42 C43 C53 C54 -178.4(3) . . . . ?
C45 C46 C54 C53 1.0(5) . . . . ?
C43 C53 C54 C46 -1.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        30.16
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.115
