# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

 
data_cmpd1S
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C52 H72 B2 Br In N4' 
_chemical_formula_weight          969.49 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'B'  'B'   0.0013   0.0007 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'In'  'In'  -0.7276   1.3100 
 '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    P2(1)/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    12.5003(4) 
_cell_length_b                    21.3651(8) 
_cell_length_c                    19.6630(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.175(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      5243.3(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(2)  
_cell_measurement_reflns_used     5929
_cell_measurement_theta_min       1.97
_cell_measurement_theta_max       29.10
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_size_max           0.22 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.228 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2024 
_exptl_absorpt_coefficient_mu     1.248 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.768 
_exptl_absorpt_correction_T_max   0.864 
_exptl_absorpt_process_details    'Sortav (Blessing)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       123(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 X8'
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             20658 
_diffrn_reflns_av_R_equivalents   0.0298 
_diffrn_reflns_av_sigmaI/netI     0.0509 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          3.04 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              10243 
_reflns_number_gt                 7749 
_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, 1997)'
_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)+(0.0373P)²+1.9889P] 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          10243 
_refine_ls_number_parameters      557 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0604 
_refine_ls_R_factor_gt            0.0372 
_refine_ls_wR_factor_ref          0.0887 
_refine_ls_wR_factor_gt           0.0795 
_refine_ls_goodness_of_fit_ref    1.023 
_refine_ls_restrained_S_all       1.023 
_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 
In1 In 0.508583(14) 0.222614(9) 0.764561(10) 0.02012(7) Uani 1 1 d . . . 
Br1 Br 0.48265(4) 0.224397(17) 0.634101(18) 0.06477(14) Uani 1 1 d . . . 
N1 N 0.40685(16) 0.09073(10) 0.82249(11) 0.0181(5) Uani 1 1 d . . . 
N2 N 0.56118(16) 0.07117(10) 0.77177(11) 0.0185(5) Uani 1 1 d . . . 
N3 N 0.46664(16) 0.37409(10) 0.77688(12) 0.0219(5) Uani 1 1 d . . . 
N4 N 0.63911(16) 0.35333(10) 0.80985(11) 0.0190(5) Uani 1 1 d . . . 
C1 C 0.4263(2) 0.02659(13) 0.82308(14) 0.0249(6) Uani 1 1 d . . . 
H1 H 0.3812 -0.0042 0.8415 0.030 Uiso 1 1 calc R . . 
C2 C 0.5184(2) 0.01489(13) 0.79375(14) 0.0249(6) Uani 1 1 d . . . 
H2 H 0.5495 -0.0253 0.7887 0.030 Uiso 1 1 calc R . . 
C3 C 0.31389(19) 0.11501(12) 0.85391(14) 0.0194(6) Uani 1 1 d . . . 
C4 C 0.3125(2) 0.11430(13) 0.92492(14) 0.0236(6) Uani 1 1 d . . . 
C5 C 0.2189(2) 0.13381(14) 0.95436(15) 0.0289(7) Uani 1 1 d . . . 
H5 H 0.2155 0.1333 1.0025 0.035 Uiso 1 1 calc R . . 
C6 C 0.1312(2) 0.15379(15) 0.91428(16) 0.0341(8) Uani 1 1 d . . . 
H6 H 0.0678 0.1664 0.9350 0.041 Uiso 1 1 calc R . . 
C7 C 0.1351(2) 0.15552(15) 0.84491(16) 0.0324(7) Uani 1 1 d . . . 
H7 H 0.0745 0.1701 0.8182 0.039 Uiso 1 1 calc R . . 
C8 C 0.2264(2) 0.13625(13) 0.81235(14) 0.0237(6) Uani 1 1 d . . . 
C9 C 0.4089(2) 0.09457(14) 0.97028(14) 0.0272(7) Uani 1 1 d . . . 
H9 H 0.4647 0.0786 0.9402 0.033 Uiso 1 1 calc R . . 
C10 C 0.4562(3) 0.15047(17) 1.00978(18) 0.0458(9) Uani 1 1 d . . . 
H10A H 0.4767 0.1829 0.9777 0.069 Uiso 1 1 calc R . . 
H10B H 0.5196 0.1371 1.0375 0.069 Uiso 1 1 calc R . . 
H10C H 0.4028 0.1674 1.0394 0.069 Uiso 1 1 calc R . . 
C11 C 0.3801(3) 0.04131(15) 1.01817(16) 0.0378(8) Uani 1 1 d . . . 
H11A H 0.4432 0.0303 1.0476 0.057 Uiso 1 1 calc R . . 
H11B H 0.3567 0.0047 0.9912 0.057 Uiso 1 1 calc R . . 
H11C H 0.3222 0.0549 1.0463 0.057 Uiso 1 1 calc R . . 
C12 C 0.2272(2) 0.13450(14) 0.73530(14) 0.0288(7) Uani 1 1 d . . . 
H12 H 0.3034 0.1386 0.7229 0.035 Uiso 1 1 calc R . . 
C13 C 0.1862(3) 0.07127(18) 0.70890(18) 0.0516(10) Uani 1 1 d . . . 
H13A H 0.2319 0.0379 0.7285 0.077 Uiso 1 1 calc R . . 
H13B H 0.1879 0.0703 0.6591 0.077 Uiso 1 1 calc R . . 
H13C H 0.1125 0.0651 0.7221 0.077 Uiso 1 1 calc R . . 
C14 C 0.1640(3) 0.18765(19) 0.70017(18) 0.0571(11) Uani 1 1 d . . . 
H14A H 0.0875 0.1823 0.7073 0.086 Uiso 1 1 calc R . . 
H14B H 0.1753 0.1869 0.6513 0.086 Uiso 1 1 calc R . . 
H14C H 0.1885 0.2278 0.7194 0.086 Uiso 1 1 calc R . . 
C15 C 0.6624(2) 0.07301(12) 0.73922(14) 0.0203(6) Uani 1 1 d . . . 
C16 C 0.6626(2) 0.06783(13) 0.66836(14) 0.0230(6) Uani 1 1 d . . . 
C17 C 0.7614(2) 0.07238(13) 0.63879(15) 0.0275(7) Uani 1 1 d . . . 
H17 H 0.7641 0.0698 0.5907 0.033 Uiso 1 1 calc R . . 
C18 C 0.8552(2) 0.08061(13) 0.67834(16) 0.0285(7) Uani 1 1 d . . . 
H18 H 0.9214 0.0843 0.6572 0.034 Uiso 1 1 calc R . . 
C19 C 0.8530(2) 0.08350(13) 0.74808(16) 0.0279(7) Uani 1 1 d . . . 
H19 H 0.9183 0.0884 0.7747 0.033 Uiso 1 1 calc R . . 
C20 C 0.7565(2) 0.07938(12) 0.78069(14) 0.0220(6) Uani 1 1 d . . . 
C21 C 0.5609(2) 0.05491(16) 0.62488(15) 0.0340(8) Uani 1 1 d . . . 
H21 H 0.5005 0.0763 0.6468 0.041 Uiso 1 1 calc R . . 
C22 C 0.5637(3) 0.07959(19) 0.55210(16) 0.0480(10) Uani 1 1 d . . . 
H22A H 0.5844 0.1238 0.5531 0.072 Uiso 1 1 calc R . . 
H22B H 0.4926 0.0752 0.5290 0.072 Uiso 1 1 calc R . . 
H22C H 0.6160 0.0556 0.5274 0.072 Uiso 1 1 calc R . . 
C23 C 0.5366(3) -0.01541(18) 0.62327(18) 0.0520(10) Uani 1 1 d . . . 
H23A H 0.5958 -0.0378 0.6035 0.078 Uiso 1 1 calc R . . 
H23B H 0.4702 -0.0229 0.5956 0.078 Uiso 1 1 calc R . . 
H23C H 0.5281 -0.0304 0.6698 0.078 Uiso 1 1 calc R . . 
C24 C 0.7551(2) 0.08240(14) 0.85739(14) 0.0260(6) Uani 1 1 d . . . 
H24 H 0.6854 0.0643 0.8705 0.031 Uiso 1 1 calc R . . 
C25 C 0.7592(3) 0.15005(15) 0.88230(17) 0.0432(9) Uani 1 1 d . . . 
H25A H 0.8277 0.1689 0.8714 0.065 Uiso 1 1 calc R . . 
H25B H 0.7524 0.1509 0.9317 0.065 Uiso 1 1 calc R . . 
H25C H 0.7002 0.1737 0.8598 0.065 Uiso 1 1 calc R . . 
C26 C 0.8449(2) 0.04369(15) 0.89339(16) 0.0372(8) Uani 1 1 d . . . 
H26A H 0.8425 0.0008 0.8758 0.056 Uiso 1 1 calc R . . 
H26B H 0.8352 0.0431 0.9425 0.056 Uiso 1 1 calc R . . 
H26C H 0.9145 0.0625 0.8849 0.056 Uiso 1 1 calc R . . 
C27 C 0.5209(2) 0.43035(13) 0.79135(14) 0.0254(6) Uani 1 1 d . . . 
H27 H 0.4899 0.4709 0.7883 0.030 Uiso 1 1 calc R . . 
C28 C 0.6230(2) 0.41798(13) 0.81019(14) 0.0243(6) Uani 1 1 d . . . 
H28 H 0.6763 0.4484 0.8220 0.029 Uiso 1 1 calc R . . 
C29 C 0.3520(2) 0.37194(13) 0.76453(17) 0.0289(7) Uani 1 1 d . . . 
C30 C 0.3079(2) 0.37841(14) 0.69776(18) 0.0350(8) Uani 1 1 d . . . 
C31 C 0.1960(3) 0.37539(15) 0.6888(2) 0.0494(10) Uani 1 1 d . . . 
H31 H 0.1632 0.3784 0.6442 0.059 Uiso 1 1 calc R . . 
C32 C 0.1331(3) 0.36814(17) 0.7429(3) 0.0605(13) Uani 1 1 d . . . 
H32 H 0.0574 0.3666 0.7353 0.073 Uiso 1 1 calc R . . 
C33 C 0.1774(3) 0.36309(17) 0.8078(2) 0.0548(11) Uani 1 1 d . . . 
H33 H 0.1322 0.3588 0.8448 0.066 Uiso 1 1 calc R . . 
C34 C 0.2886(2) 0.36415(15) 0.82040(19) 0.0395(8) Uani 1 1 d . . . 
C35 C 0.3762(3) 0.39035(15) 0.63860(17) 0.0386(8) Uani 1 1 d . . . 
H35 H 0.4488 0.3723 0.6502 0.046 Uiso 1 1 calc R . . 
C36 C 0.3326(3) 0.3596(2) 0.5720(2) 0.0680(13) Uani 1 1 d . . . 
H36A H 0.3185 0.3152 0.5802 0.102 Uiso 1 1 calc R . . 
H36B H 0.3855 0.3637 0.5373 0.102 Uiso 1 1 calc R . . 
H36C H 0.2659 0.3804 0.5561 0.102 Uiso 1 1 calc R . . 
C37 C 0.3899(3) 0.46086(16) 0.62706(19) 0.0461(9) Uani 1 1 d . . . 
H37A H 0.3195 0.4801 0.6175 0.069 Uiso 1 1 calc R . . 
H37B H 0.4346 0.4677 0.5883 0.069 Uiso 1 1 calc R . . 
H37C H 0.4243 0.4799 0.6680 0.069 Uiso 1 1 calc R . . 
C38 C 0.3370(3) 0.36027(17) 0.89220(19) 0.0471(9) Uani 1 1 d . . . 
H38 H 0.4151 0.3515 0.8890 0.056 Uiso 1 1 calc R . . 
C39 C 0.2907(4) 0.3070(2) 0.9334(2) 0.0804(15) Uani 1 1 d . . . 
H39A H 0.2144 0.3147 0.9388 0.121 Uiso 1 1 calc R . . 
H39B H 0.3285 0.3050 0.9783 0.121 Uiso 1 1 calc R . . 
H39C H 0.2997 0.2673 0.9094 0.121 Uiso 1 1 calc R . . 
C40 C 0.3275(4) 0.4227(2) 0.9298(2) 0.0820(15) Uani 1 1 d . . . 
H40A H 0.3630 0.4557 0.9047 0.123 Uiso 1 1 calc R . . 
H40B H 0.3618 0.4191 0.9756 0.123 Uiso 1 1 calc R . . 
H40C H 0.2517 0.4333 0.9330 0.123 Uiso 1 1 calc R . . 
C41 C 0.74082(19) 0.32809(12) 0.83339(14) 0.0205(6) Uani 1 1 d . . . 
C42 C 0.7687(2) 0.32924(13) 0.90334(15) 0.0251(6) Uani 1 1 d . . . 
C43 C 0.8711(2) 0.30855(15) 0.92510(16) 0.0332(7) Uani 1 1 d . . . 
H43 H 0.8924 0.3092 0.9722 0.040 Uiso 1 1 calc R . . 
C44 C 0.9414(2) 0.28728(15) 0.87871(18) 0.0378(8) Uani 1 1 d . . . 
H44 H 1.0114 0.2745 0.8941 0.045 Uiso 1 1 calc R . . 
C45 C 0.9111(2) 0.28438(14) 0.81026(18) 0.0334(7) Uani 1 1 d . . . 
H45 H 0.9600 0.2683 0.7793 0.040 Uiso 1 1 calc R . . 
C46 C 0.8106(2) 0.30460(13) 0.78569(15) 0.0248(6) Uani 1 1 d . . . 
C47 C 0.6890(2) 0.34987(15) 0.95457(15) 0.0308(7) Uani 1 1 d . . . 
H47 H 0.6278 0.3706 0.9285 0.037 Uiso 1 1 calc R . . 
C48 C 0.7346(3) 0.3967(2) 1.0062(2) 0.0676(13) Uani 1 1 d . . . 
H48A H 0.7922 0.3770 1.0344 0.101 Uiso 1 1 calc R . . 
H48B H 0.6779 0.4106 1.0352 0.101 Uiso 1 1 calc R . . 
H48C H 0.7631 0.4328 0.9823 0.101 Uiso 1 1 calc R . . 
C49 C 0.6447(3) 0.29333(18) 0.9899(2) 0.0640(12) Uani 1 1 d . . . 
H49A H 0.6127 0.2645 0.9558 0.096 Uiso 1 1 calc R . . 
H49B H 0.5899 0.3068 1.0206 0.096 Uiso 1 1 calc R . . 
H49C H 0.7028 0.2721 1.0163 0.096 Uiso 1 1 calc R . . 
C50 C 0.7770(2) 0.30318(14) 0.71014(15) 0.0297(7) Uani 1 1 d . . . 
H50 H 0.6986 0.2937 0.7065 0.036 Uiso 1 1 calc R . . 
C51 C 0.7914(3) 0.36718(15) 0.67741(17) 0.0386(8) Uani 1 1 d . . . 
H51A H 0.7588 0.3994 0.7050 0.058 Uiso 1 1 calc R . . 
H51B H 0.7567 0.3672 0.6315 0.058 Uiso 1 1 calc R . . 
H51C H 0.8680 0.3760 0.6747 0.058 Uiso 1 1 calc R . . 
C52 C 0.8319(3) 0.25309(17) 0.67015(19) 0.0545(10) Uani 1 1 d . . . 
H52A H 0.9083 0.2630 0.6687 0.082 Uiso 1 1 calc R . . 
H52B H 0.7994 0.2515 0.6237 0.082 Uiso 1 1 calc R . . 
H52C H 0.8234 0.2124 0.6922 0.082 Uiso 1 1 calc R . . 
B1 B 0.4921(2) 0.12138(14) 0.78985(15) 0.0174(6) Uani 1 1 d . . . 
B2 B 0.5397(2) 0.32336(15) 0.78815(15) 0.0189(6) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
In1 B2 2.231(3) . ? 
In1 B1 2.231(3) . ? 
In1 Br1 2.5680(4) . ? 
N1 C1 1.392(3) . ? 
N1 B1 1.432(4) . ? 
N1 C3 1.442(3) . ? 
N2 C2 1.394(3) . ? 
N2 B1 1.435(4) . ? 
N2 C15 1.449(3) . ? 
N3 C27 1.401(3) . ? 
N3 B2 1.427(4) . ? 
N3 C29 1.440(3) . ? 
N4 C28 1.396(3) . ? 
N4 C41 1.434(3) . ? 
N4 B2 1.441(4) . ? 
C1 C2 1.339(4) . ? 
C3 C4 1.397(4) . ? 
C3 C8 1.404(4) . ? 
C4 C5 1.398(4) . ? 
C4 C9 1.518(4) . ? 
C5 C6 1.382(4) . ? 
C6 C7 1.368(4) . ? 
C7 C8 1.401(4) . ? 
C8 C12 1.516(4) . ? 
C9 C10 1.526(4) . ? 
C9 C11 1.532(4) . ? 
C12 C13 1.526(4) . ? 
C12 C14 1.527(4) . ? 
C15 C16 1.398(4) . ? 
C15 C20 1.400(4) . ? 
C16 C17 1.397(4) . ? 
C16 C21 1.518(4) . ? 
C17 C18 1.382(4) . ? 
C18 C19 1.374(4) . ? 
C19 C20 1.401(4) . ? 
C20 C24 1.511(4) . ? 
C21 C22 1.527(4) . ? 
C21 C23 1.533(5) . ? 
C24 C25 1.526(4) . ? 
C24 C26 1.535(4) . ? 
C27 C28 1.336(4) . ? 
C29 C34 1.400(4) . ? 
C29 C30 1.402(4) . ? 
C30 C31 1.402(4) . ? 
C30 C35 1.503(5) . ? 
C31 C32 1.365(6) . ? 
C32 C33 1.368(6) . ? 
C33 C34 1.398(4) . ? 
C34 C38 1.507(5) . ? 
C35 C37 1.534(5) . ? 
C35 C36 1.538(5) . ? 
C38 C39 1.528(5) . ? 
C38 C40 1.533(6) . ? 
C41 C42 1.400(4) . ? 
C41 C46 1.408(4) . ? 
C42 C43 1.399(4) . ? 
C42 C47 1.520(4) . ? 
C43 C44 1.378(4) . ? 
C44 C45 1.379(5) . ? 
C45 C46 1.390(4) . ? 
C46 C50 1.522(4) . ? 
C47 C48 1.513(5) . ? 
C47 C49 1.514(5) . ? 
C50 C52 1.514(4) . ? 
C50 C51 1.526(4) . ? 
 
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 
B2 In1 B1 154.94(11) . . ? 
B2 In1 Br1 101.78(8) . . ? 
B1 In1 Br1 103.23(8) . . ? 
C1 N1 B1 108.7(2) . . ? 
C1 N1 C3 119.7(2) . . ? 
B1 N1 C3 131.6(2) . . ? 
C2 N2 B1 108.8(2) . . ? 
C2 N2 C15 121.3(2) . . ? 
B1 N2 C15 129.9(2) . . ? 
C27 N3 B2 108.8(2) . . ? 
C27 N3 C29 121.8(2) . . ? 
B2 N3 C29 128.6(2) . . ? 
C28 N4 C41 119.7(2) . . ? 
C28 N4 B2 108.6(2) . . ? 
C41 N4 B2 131.5(2) . . ? 
C2 C1 N1 109.5(2) . . ? 
C1 C2 N2 109.0(2) . . ? 
C4 C3 C8 122.2(2) . . ? 
C4 C3 N1 118.6(2) . . ? 
C8 C3 N1 119.2(2) . . ? 
C3 C4 C5 117.9(2) . . ? 
C3 C4 C9 122.5(2) . . ? 
C5 C4 C9 119.7(3) . . ? 
C6 C5 C4 120.8(3) . . ? 
C7 C6 C5 120.4(3) . . ? 
C6 C7 C8 121.5(3) . . ? 
C7 C8 C3 117.2(3) . . ? 
C7 C8 C12 121.0(2) . . ? 
C3 C8 C12 121.7(2) . . ? 
C4 C9 C10 110.7(2) . . ? 
C4 C9 C11 111.2(2) . . ? 
C10 C9 C11 111.5(3) . . ? 
C8 C12 C13 109.9(2) . . ? 
C8 C12 C14 113.7(3) . . ? 
C13 C12 C14 110.4(3) . . ? 
C16 C15 C20 122.7(2) . . ? 
C16 C15 N2 119.2(2) . . ? 
C20 C15 N2 118.1(2) . . ? 
C17 C16 C15 117.4(2) . . ? 
C17 C16 C21 120.7(3) . . ? 
C15 C16 C21 121.9(2) . . ? 
C18 C17 C16 121.1(3) . . ? 
C19 C18 C17 120.3(3) . . ? 
C18 C19 C20 121.2(3) . . ? 
C19 C20 C15 117.2(3) . . ? 
C19 C20 C24 120.8(2) . . ? 
C15 C20 C24 122.0(2) . . ? 
C16 C21 C22 113.8(3) . . ? 
C16 C21 C23 110.4(3) . . ? 
C22 C21 C23 109.5(3) . . ? 
C20 C24 C25 111.0(2) . . ? 
C20 C24 C26 112.9(2) . . ? 
C25 C24 C26 110.6(2) . . ? 
C28 C27 N3 109.3(2) . . ? 
C27 C28 N4 109.3(2) . . ? 
C34 C29 C30 122.4(3) . . ? 
C34 C29 N3 118.2(3) . . ? 
C30 C29 N3 119.4(3) . . ? 
C31 C30 C29 116.8(3) . . ? 
C31 C30 C35 121.1(3) . . ? 
C29 C30 C35 122.0(3) . . ? 
C32 C31 C30 121.5(4) . . ? 
C31 C32 C33 120.9(3) . . ? 
C32 C33 C34 120.8(4) . . ? 
C33 C34 C29 117.6(3) . . ? 
C33 C34 C38 120.6(3) . . ? 
C29 C34 C38 121.7(3) . . ? 
C30 C35 C37 110.7(3) . . ? 
C30 C35 C36 113.4(3) . . ? 
C37 C35 C36 109.3(3) . . ? 
C34 C38 C39 113.2(3) . . ? 
C34 C38 C40 111.4(3) . . ? 
C39 C38 C40 110.5(4) . . ? 
C42 C41 C46 122.1(2) . . ? 
C42 C41 N4 118.6(2) . . ? 
C46 C41 N4 119.3(2) . . ? 
C43 C42 C41 117.9(3) . . ? 
C43 C42 C47 120.7(3) . . ? 
C41 C42 C47 121.3(2) . . ? 
C44 C43 C42 120.5(3) . . ? 
C43 C44 C45 120.7(3) . . ? 
C44 C45 C46 121.2(3) . . ? 
C45 C46 C41 117.4(3) . . ? 
C45 C46 C50 121.9(3) . . ? 
C41 C46 C50 120.7(2) . . ? 
C48 C47 C49 110.7(3) . . ? 
C48 C47 C42 113.6(3) . . ? 
C49 C47 C42 110.0(3) . . ? 
C52 C50 C46 114.4(3) . . ? 
C52 C50 C51 110.3(3) . . ? 
C46 C50 C51 111.2(2) . . ? 
N1 B1 N2 104.0(2) . . ? 
N1 B1 In1 128.56(19) . . ? 
N2 B1 In1 127.25(19) . . ? 
N3 B2 N4 104.0(2) . . ? 
N3 B2 In1 126.72(19) . . ? 
N4 B2 In1 128.9(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.956 
_refine_diff_density_min   -1.022 
_refine_diff_density_rms    0.077 
