 
data_end 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C63 H56 Br1.13 N8 O11.13' 
_chemical_formula_weight          1193.06 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Br'  'Br'  -0.6763   1.2805 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_H-M    'C 2/c' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    37.784(2) 
_cell_length_b                    15.2110(10) 
_cell_length_c                    19.5670(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.719(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      11244.9(11) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.409 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4947 
_exptl_absorpt_coefficient_mu     1.689 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; the structure reveals the contamination of the product with small amounts of dibromo-tetramer 7. This is revealed by residual electron density near the position 5 of quinoline ring 4 which is equivalent to a bromine with an occupation factor inferior to 7%. It should be noted that that the position of this bromine is found at an unreasonable distance from the plane of the quinoline ring to which it is connected, and too close to the bromine on ring 3 of another molecule of the crystal lattice. A more realistic model might be obtained upon creating two disordered positions of the entire quinoline ring 4, depending on whether it carries a bromine or not. The low occupancy factor of the extra bromine and the overall poor quality of the crystal data do not allow to refine such  model. In this context, it should also be pointed that the partial occupancy factor of the second bromine is an approximate value.     
;
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   ? 
_diffrn_measurement_device_type   ? 
_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             74139 
_diffrn_reflns_av_R_equivalents   0.0913 
_diffrn_reflns_av_sigmaI/netI     0.1401 
_diffrn_reflns_limit_h_min        -44 
_diffrn_reflns_limit_h_max        46 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          6.54 
_diffrn_reflns_theta_max          72.00 
_reflns_number_total              10783 
_reflns_number_gt                 5778 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXD-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1830P)²+0.0000P] 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      SHELXL 
_refine_ls_extinction_coef        0.00011(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          10783 
_refine_ls_number_parameters      765 
_refine_ls_number_restraints      121 
_refine_ls_R_factor_all           0.1127 
_refine_ls_R_factor_gt            0.0835 
_refine_ls_wR_factor_ref          0.3166 
_refine_ls_wR_factor_gt           0.3091 
_refine_ls_goodness_of_fit_ref    1.130 
_refine_ls_restrained_S_all       1.149 
_refine_ls_shift/su_max           0.023 
_refine_ls_shift/su_mean          0.003 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Br1 Br 0.42311(2) 0.09469(5) 0.23660(5) 0.0839(4) Uani 1 1 d . . . 
O1 O 0.44599(11) -0.4011(3) 0.1846(2) 0.0568(12) Uani 1 1 d . . . 
O11 O 0.32928(10) -0.7304(2) 0.37932(19) 0.0461(10) Uani 1 1 d . . . 
O3 O 0.29165(11) -0.4452(3) 0.4796(2) 0.0551(11) Uani 1 1 d . . . 
O4 O 0.33222(11) -0.6086(3) 0.1517(2) 0.0510(11) Uani 1 1 d . . . 
N9 N 0.40167(11) -0.4172(3) 0.2619(2) 0.0372(11) Uani 1 1 d . . . 
H9 H 0.3882 -0.3860 0.2874 0.045 Uiso 1 1 calc R . . 
O6 O 0.28088(10) -0.1483(3) 0.36426(19) 0.0476(10) Uani 1 1 d . . . 
N11 N 0.31548(11) -0.4787(3) 0.2014(2) 0.0397(11) Uani 1 1 d . . . 
H11 H 0.3205 -0.4236 0.2022 0.048 Uiso 1 1 calc R . . 
N10 N 0.32410(12) -0.2086(3) 0.2989(2) 0.0452(12) Uani 1 1 d . . . 
H10 H 0.3305 -0.2580 0.2816 0.054 Uiso 1 1 calc R . . 
N1 N 0.38640(11) -0.2486(3) 0.2528(2) 0.0371(10) Uani 1 1 d . . . 
O9 O 0.19689(10) -0.4101(3) 0.3927(2) 0.0525(11) Uani 1 1 d . . . 
N2 N 0.35372(11) -0.3901(3) 0.1109(2) 0.0388(11) Uani 1 1 d . . . 
C1 C 0.41664(13) -0.2728(4) 0.2249(3) 0.0370(13) Uani 1 1 d . . . 
O10 O 0.33101(11) -0.3465(3) 0.4471(2) 0.0527(11) Uani 1 1 d . . . 
N3 N 0.28866(10) -0.3580(3) 0.2868(2) 0.0348(10) Uani 1 1 d . . . 
N4 N 0.35878(11) -0.4680(3) 0.3587(2) 0.0359(10) Uani 1 1 d . . . 
O100 O 0.42557(10) -0.5107(3) -0.0179(2) 0.0528(11) Uani 1 1 d . . . 
O101 O 0.45917(10) -0.0632(3) 0.1878(2) 0.0558(11) Uani 1 1 d . . . 
C69 C 0.27400(13) -0.4400(4) 0.2868(3) 0.0384(13) Uani 1 1 d . . . 
C2 C 0.28914(13) -0.5062(4) 0.2460(3) 0.0360(12) Uani 1 1 d . . . 
C3 C 0.35700(14) -0.4767(4) 0.1094(3) 0.0415(13) Uani 1 1 d . . . 
C4 C 0.24218(13) -0.3084(4) 0.3596(3) 0.0394(13) Uani 1 1 d . . . 
H4 H 0.2319 -0.2611 0.3820 0.047 Uiso 1 1 calc R . . 
O13 O 0.31450(12) -0.2364(3) 0.1096(2) 0.0667(13) Uani 1 1 d . . . 
C6 C 0.27365(13) -0.2975(4) 0.3245(3) 0.0367(12) Uani 1 1 d . . . 
C7 C 0.32341(14) -0.5796(4) 0.4143(3) 0.0383(13) Uani 1 1 d . . . 
H7 H 0.3063 -0.5927 0.4465 0.046 Uiso 1 1 calc R . . 
C8 C 0.33866(14) -0.6444(4) 0.3758(3) 0.0392(13) Uani 1 1 d . . . 
C9 C 0.29318(13) -0.2100(4) 0.3319(3) 0.0381(13) Uani 1 1 d . . . 
C10 C 0.39849(15) -0.3826(4) 0.0216(3) 0.0433(14) Uani 1 1 d . . . 
C11 C 0.33470(13) -0.4926(4) 0.4034(3) 0.0391(13) Uani 1 1 d . . . 
C12 C 0.22678(14) -0.3886(4) 0.3608(3) 0.0444(14) Uani 1 1 d . . . 
O12 O 0.35159(13) -0.1274(3) 0.1188(2) 0.0687(13) Uani 1 1 d . . . 
C13 C 0.37331(13) -0.5336(4) 0.3213(3) 0.0363(12) Uani 1 1 d . . . 
C14 C 0.31987(14) -0.4174(4) 0.4450(3) 0.0374(13) Uani 1 1 d . . . 
C15 C 0.38016(13) -0.1600(4) 0.2603(3) 0.0377(13) Uani 1 1 d . . . 
C16 C 0.23120(14) -0.5461(4) 0.3291(3) 0.0459(15) Uani 1 1 d . . . 
H16 H 0.2117 -0.5600 0.3555 0.055 Uiso 1 1 calc R . . 
C17 C 0.42336(14) -0.3695(4) 0.2204(3) 0.0422(14) Uani 1 1 d . . . 
C18 C 0.33422(14) -0.5290(4) 0.1568(3) 0.0420(13) Uani 1 1 d . . . 
C19 C 0.38027(14) -0.5233(4) 0.0676(3) 0.0406(13) Uani 1 1 d . . . 
H19 H 0.3811 -0.5844 0.0688 0.049 Uiso 1 1 calc R . . 
C20 C 0.37039(15) -0.2495(4) 0.0606(3) 0.0459(14) Uani 1 1 d . . . 
C21 C 0.24309(13) -0.4609(4) 0.3259(3) 0.0354(12) Uani 1 1 d . . . 
C22 C 0.24801(15) -0.6102(4) 0.2934(3) 0.0413(13) Uani 1 1 d . . . 
H22 H 0.2400 -0.6679 0.2969 0.050 Uiso 1 1 calc R . . 
C23 C 0.39779(13) -0.5067(4) 0.2699(3) 0.0362(12) Uani 1 1 d . . . 
C24 C 0.40429(14) -0.0940(4) 0.2403(3) 0.0425(14) Uani 1 1 d . . . 
C25 C 0.36452(15) -0.6227(4) 0.3284(3) 0.0425(13) Uani 1 1 d . . . 
C26 C 0.27705(15) -0.5921(4) 0.2517(3) 0.0440(14) Uani 1 1 d . . . 
H26 H 0.2881 -0.6372 0.2280 0.053 Uiso 1 1 calc R . . 
C27 C 0.40176(15) -0.4766(5) 0.0248(3) 0.0495(15) Uani 1 1 d . . . 
C28 C 0.34700(14) -0.1397(4) 0.2886(3) 0.0418(14) Uani 1 1 d . . . 
C29 C 0.41474(14) -0.5704(4) 0.2302(3) 0.0416(13) Uani 1 1 d . . . 
H29 H 0.4310 -0.5540 0.1972 0.050 Uiso 1 1 calc R . . 
N12 N 0.34346(15) -0.2027(4) 0.0997(2) 0.0542(14) Uani 1 1 d . . . 
C31 C 0.29217(17) -0.8506(4) 0.4138(3) 0.0527(16) Uani 1 1 d . . . 
H31 H 0.3143 -0.8836 0.4196 0.063 Uiso 1 1 calc R . . 
C32 C 0.43634(14) -0.1257(4) 0.2083(3) 0.0433(14) Uani 1 1 d . . . 
C33 C 0.44185(14) -0.2121(4) 0.2003(3) 0.0437(14) Uani 1 1 d . . . 
H33 H 0.4621 -0.2320 0.1787 0.052 Uiso 1 1 calc R . . 
C34 C 0.49062(16) -0.0887(4) 0.1525(3) 0.0544(17) Uani 1 1 d . . . 
H34A H 0.4844 -0.1203 0.1110 0.065 Uiso 1 1 calc R . . 
H34B H 0.5051 -0.1267 0.1812 0.065 Uiso 1 1 calc R . . 
C35 C 0.37364(14) -0.3431(4) 0.0652(3) 0.0416(14) Uani 1 1 d . . . 
C36 C 0.41880(16) -0.3320(4) -0.0225(3) 0.0532(16) Uani 1 1 d . . . 
H36 H 0.4350 -0.3591 -0.0510 0.064 Uiso 1 1 calc R . . 
C37 C 0.30028(16) -0.7528(4) 0.4235(3) 0.0460(14) Uani 1 1 d . . . 
H37A H 0.2796 -0.7179 0.4118 0.055 Uiso 1 1 calc R . . 
H37B H 0.3067 -0.7411 0.4708 0.055 Uiso 1 1 calc R . . 
C38 C 0.33869(16) -0.0517(4) 0.3003(3) 0.0535(16) Uani 1 1 d . . . 
H38 H 0.3170 -0.0367 0.3189 0.064 Uiso 1 1 calc R . . 
C39 C 0.36274(15) 0.0131(4) 0.2843(4) 0.0596(18) Uani 1 1 d . . . 
H39 H 0.3571 0.0713 0.2939 0.071 Uiso 1 1 calc R . . 
C40 C 0.38255(16) -0.6880(4) 0.2866(3) 0.0482(15) Uani 1 1 d D . . 
C41 C 0.17563(17) -0.3399(4) 0.4204(4) 0.064(2) Uani 1 1 d . . . 
H41A H 0.1713 -0.2951 0.3860 0.077 Uiso 1 1 calc R . . 
H41B H 0.1877 -0.3130 0.4592 0.077 Uiso 1 1 calc R . . 
C42 C 0.27425(18) -0.3786(4) 0.5208(3) 0.0617(19) Uani 1 1 d . . . 
H42A H 0.2542 -0.4042 0.5429 0.093 Uiso 1 1 calc R . . 
H42B H 0.2665 -0.3312 0.4919 0.093 Uiso 1 1 calc R . . 
H42C H 0.2906 -0.3567 0.5546 0.093 Uiso 1 1 calc R . . 
C43 C 0.39478(16) -0.0051(4) 0.2545(3) 0.0572(17) Uani 1 1 d . . . 
C44 C 0.42598(18) -0.6043(4) -0.0269(3) 0.0567(18) Uani 1 1 d . . . 
H44A H 0.4027 -0.6247 -0.0408 0.068 Uiso 1 1 calc R . . 
H44B H 0.4323 -0.6328 0.0159 0.068 Uiso 1 1 calc R . . 
C45 C 0.40674(15) -0.6597(4) 0.2412(3) 0.0472(15) Uani 1 1 d . . . 
H45 H 0.4188 -0.7015 0.2157 0.057 Uiso 1 1 calc R . . 
C46 C 0.39066(17) -0.2002(5) 0.0182(4) 0.0606(18) Uani 1 1 d . . . 
H46 H 0.3884 -0.1393 0.0172 0.073 Uiso 1 1 calc R . . 
C47 C 0.45249(18) -0.6271(5) -0.0804(3) 0.0611(18) Uani 1 1 d . . . 
H47 H 0.4477 -0.5911 -0.1211 0.073 Uiso 1 1 calc R . . 
C48 C 0.27756(19) -0.8693(5) 0.3442(4) 0.0658(19) Uani 1 1 d . . . 
H48A H 0.2725 -0.9309 0.3401 0.099 Uiso 1 1 calc R . . 
H48B H 0.2946 -0.8527 0.3105 0.099 Uiso 1 1 calc R . . 
H48C H 0.2562 -0.8363 0.3371 0.099 Uiso 1 1 calc R . . 
C49 C 0.51040(17) -0.0073(5) 0.1356(4) 0.067(2) Uani 1 1 d . . . 
H49 H 0.5158 0.0248 0.1779 0.080 Uiso 1 1 calc R . . 
C50 C 0.14098(19) -0.3806(5) 0.4425(4) 0.074(2) Uani 1 1 d . . . 
H50 H 0.1311 -0.4145 0.4042 0.089 Uiso 1 1 calc R . . 
C51 C 0.41495(18) -0.2429(5) -0.0240(4) 0.069(2) Uani 1 1 d . . . 
H51 H 0.4287 -0.2099 -0.0536 0.083 Uiso 1 1 calc R . . 
C52 C 0.1476(3) -0.4428(7) 0.5025(5) 0.116(4) Uani 1 1 d . . . 
H52A H 0.1642 -0.4874 0.4893 0.175 Uiso 1 1 calc R . . 
H52B H 0.1258 -0.4700 0.5153 0.175 Uiso 1 1 calc R . . 
H52C H 0.1571 -0.4103 0.5406 0.175 Uiso 1 1 calc R . . 
C53 C 0.2667(2) -0.8790(5) 0.4699(4) 0.079(2) Uani 1 1 d . . . 
H53A H 0.2612 -0.9403 0.4646 0.118 Uiso 1 1 calc R . . 
H53B H 0.2454 -0.8451 0.4664 0.118 Uiso 1 1 calc R . . 
H53C H 0.2776 -0.8694 0.5138 0.118 Uiso 1 1 calc R . . 
C54 C 0.4478(2) -0.7251(6) -0.0998(4) 0.090(3) Uani 1 1 d . . . 
H54A H 0.4241 -0.7348 -0.1162 0.135 Uiso 1 1 calc R . . 
H54B H 0.4522 -0.7610 -0.0602 0.135 Uiso 1 1 calc R . . 
H54C H 0.4643 -0.7403 -0.1349 0.135 Uiso 1 1 calc R . . 
C55 C 0.54538(17) -0.0332(5) 0.1012(4) 0.080(2) Uani 1 1 d . . . 
H55A H 0.5582 0.0189 0.0893 0.120 Uiso 1 1 calc R . . 
H55B H 0.5403 -0.0666 0.0606 0.120 Uiso 1 1 calc R . . 
H55C H 0.5594 -0.0681 0.1322 0.120 Uiso 1 1 calc R . . 
C56 C 0.4892(2) -0.6083(6) -0.0556(5) 0.093(3) Uani 1 1 d . . . 
H56A H 0.5057 -0.6213 -0.0912 0.140 Uiso 1 1 calc R . . 
H56B H 0.4944 -0.6441 -0.0164 0.140 Uiso 1 1 calc R . . 
H56C H 0.4911 -0.5473 -0.0433 0.140 Uiso 1 1 calc R . . 
C57 C 0.1156(2) -0.3065(6) 0.4591(6) 0.113(4) Uani 1 1 d . . . 
H57A H 0.0930 -0.3306 0.4712 0.169 Uiso 1 1 calc R . . 
H57B H 0.1127 -0.2692 0.4198 0.169 Uiso 1 1 calc R . . 
H57C H 0.1249 -0.2727 0.4966 0.169 Uiso 1 1 calc R . . 
C59 C 0.4887(2) 0.0518(6) 0.0877(5) 0.112(4) Uani 1 1 d . . . 
H59A H 0.5019 0.1041 0.0779 0.169 Uiso 1 1 calc R . . 
H59B H 0.4669 0.0674 0.1093 0.169 Uiso 1 1 calc R . . 
H59C H 0.4836 0.0209 0.0459 0.169 Uiso 1 1 calc R . . 
C201 C 0.5026(4) -0.6918(13) 0.1305(9) 0.283(9) Uani 1 1 d DU . . 
C601 C 0.5000 -0.6747(15) 0.2500 0.236(9) Uani 1 2 d SDU . . 
C501 C 0.5031(3) -0.6095(11) 0.1561(7) 0.197(6) Uani 1 1 d DU . . 
C600 C 0.5020(3) -0.5973(10) 0.2205(7) 0.151(5) Uani 1 1 d DU . . 
C602 C 0.4993(5) -0.7548(12) 0.2229(11) 0.238(8) Uani 1 1 d DU . . 
C603 C 0.5007(6) -0.7732(12) 0.1554(12) 0.324(11) Uani 1 1 d DU . . 
C800 C 0.5000 -0.5093(15) 0.2500 0.282(12) Uani 1 2 d SDU . . 
Br2 Br 0.3905(5) -0.8027(10) 0.3221(11) 0.158(12) Uani 0.073(4) 1 d PD . . 
O888 O 0.3429(10) -0.785(3) 0.2345(19) 0.012(14) Uiso 0.063(10) 1 d P . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Br1 C43 1.892(6) . ? 
Br1 Br2 2.609(19) 1_565 ? 
O1 C17 1.212(6) . ? 
O11 C8 1.357(6) . ? 
O11 C37 1.445(6) . ? 
O3 C14 1.339(6) . ? 
O3 C42 1.456(6) . ? 
O4 C18 1.218(7) . ? 
N9 C17 1.369(7) . ? 
N9 C23 1.379(6) . ? 
O6 C9 1.227(6) . ? 
N11 C18 1.365(6) . ? 
N11 C2 1.396(6) . ? 
N10 C9 1.342(6) . ? 
N10 C28 1.375(7) . ? 
N1 C1 1.325(6) . ? 
N1 C15 1.377(7) . ? 
O9 C12 1.338(6) . ? 
O9 C41 1.446(7) . ? 
N2 C3 1.324(7) . ? 
N2 C35 1.376(7) . ? 
C1 C33 1.415(7) . ? 
C1 C17 1.495(8) . ? 
O10 C14 1.158(6) . ? 
N3 C6 1.313(6) . ? 
N3 C69 1.365(7) . ? 
N4 C11 1.324(6) . ? 
N4 C13 1.358(6) . ? 
O100 C27 1.341(6) . ? 
O100 C44 1.435(7) . ? 
O101 C32 1.348(6) . ? 
O101 C34 1.436(7) . ? 
C69 C2 1.410(7) . ? 
C69 C21 1.439(6) . ? 
C2 C26 1.390(7) . ? 
C3 C19 1.401(7) . ? 
C3 C18 1.501(8) . ? 
C4 C12 1.352(8) . ? 
C4 C6 1.391(6) . ? 
O13 N12 1.226(7) . ? 
C6 C9 1.528(7) . ? 
C7 C8 1.373(7) . ? 
C7 C11 1.408(7) . ? 
C8 C25 1.395(7) . ? 
C10 C36 1.394(8) . ? 
C10 C35 1.411(7) . ? 
C10 C27 1.437(9) . ? 
C11 C14 1.515(7) . ? 
C12 C21 1.438(7) . ? 
O12 N12 1.242(7) . ? 
C13 C25 1.403(8) . ? 
C13 C23 1.435(7) . ? 
C15 C28 1.410(7) . ? 
C15 C24 1.415(7) . ? 
C16 C22 1.360(8) . ? 
C16 C21 1.374(8) . ? 
C19 C27 1.372(8) . ? 
C20 C46 1.362(8) . ? 
C20 C35 1.431(8) . ? 
C20 N12 1.465(7) . ? 
C22 C26 1.404(7) . ? 
C23 C29 1.401(7) . ? 
C24 C43 1.428(8) . ? 
C24 C32 1.453(7) . ? 
C25 C40 1.461(7) . ? 
C28 C38 1.395(8) . ? 
C29 C45 1.408(8) . ? 
C31 C48 1.491(9) . ? 
C31 C53 1.530(8) . ? 
C31 C37 1.530(8) . ? 
C32 C33 1.340(8) . ? 
C34 C49 1.484(8) . ? 
C36 C51 1.363(9) . ? 
C38 C39 1.380(8) . ? 
C39 C43 1.378(8) . ? 
C40 C45 1.354(8) . ? 
C40 Br2 1.899(16) . ? 
C41 C50 1.516(8) . ? 
C44 C47 1.499(8) . ? 
C46 C51 1.402(9) . ? 
C47 C56 1.491(11) . ? 
C47 C54 1.548(10) . ? 
C49 C59 1.531(11) . ? 
C49 C55 1.542(9) . ? 
C50 C52 1.526(12) . ? 
C50 C57 1.519(10) . ? 
C201 C603 1.332(13) . ? 
C201 C501 1.348(12) . ? 
C601 C602 1.329(16) . ? 
C601 C602 1.329(16) 2_655 ? 
C601 C600 1.313(16) 2_655 ? 
C601 C600 1.313(16) . ? 
C501 C600 1.276(12) . ? 
C600 C600 1.16(2) 2_655 ? 
C600 C800 1.460(16) . ? 
C602 C602 1.06(4) 2_655 ? 
C602 C603 1.352(13) . ? 
C800 C600 1.460(16) 2_655 ? 
Br2 Br1 2.609(19) 1_545 ? 
 
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 
C43 Br1 Br2 95.1(4) . 1_565 ? 
C8 O11 C37 117.3(4) . . ? 
C14 O3 C42 115.3(5) . . ? 
C17 N9 C23 130.9(4) . . ? 
C18 N11 C2 127.8(5) . . ? 
C9 N10 C28 129.5(5) . . ? 
C1 N1 C15 117.7(4) . . ? 
C12 O9 C41 118.1(4) . . ? 
C3 N2 C35 116.8(4) . . ? 
N1 C1 C33 123.2(5) . . ? 
N1 C1 C17 116.4(4) . . ? 
C33 C1 C17 120.4(5) . . ? 
C6 N3 C69 117.5(4) . . ? 
C11 N4 C13 115.7(5) . . ? 
C27 O100 C44 117.9(5) . . ? 
C32 O101 C34 119.3(4) . . ? 
N3 C69 C2 119.0(4) . . ? 
N3 C69 C21 122.3(5) . . ? 
C2 C69 C21 118.7(5) . . ? 
C26 C2 N11 124.6(5) . . ? 
C26 C2 C69 119.4(5) . . ? 
N11 C2 C69 116.0(5) . . ? 
N2 C3 C19 125.2(5) . . ? 
N2 C3 C18 117.3(5) . . ? 
C19 C3 C18 117.5(6) . . ? 
C12 C4 C6 119.1(5) . . ? 
N3 C6 C4 124.9(5) . . ? 
N3 C6 C9 116.9(4) . . ? 
C4 C6 C9 118.2(5) . . ? 
C8 C7 C11 117.5(5) . . ? 
O11 C8 C7 123.5(5) . . ? 
O11 C8 C25 116.6(5) . . ? 
C7 C8 C25 119.8(5) . . ? 
O6 C9 N10 125.0(5) . . ? 
O6 C9 C6 122.0(4) . . ? 
N10 C9 C6 113.0(4) . . ? 
C36 C10 C35 121.0(6) . . ? 
C36 C10 C27 121.9(5) . . ? 
C35 C10 C27 117.1(5) . . ? 
N4 C11 C7 125.3(5) . . ? 
N4 C11 C14 113.8(5) . . ? 
C7 C11 C14 120.9(4) . . ? 
O9 C12 C4 126.5(5) . . ? 
O9 C12 C21 113.9(5) . . ? 
C4 C12 C21 119.7(5) . . ? 
N4 C13 C25 124.0(5) . . ? 
N4 C13 C23 115.9(5) . . ? 
C25 C13 C23 120.0(5) . . ? 
O10 C14 O3 124.6(5) . . ? 
O10 C14 C11 125.8(5) . . ? 
O3 C14 C11 109.6(5) . . ? 
N1 C15 C28 114.2(5) . . ? 
N1 C15 C24 123.6(5) . . ? 
C28 C15 C24 122.2(5) . . ? 
C22 C16 C21 119.9(5) . . ? 
O1 C17 N9 124.4(6) . . ? 
O1 C17 C1 123.1(5) . . ? 
N9 C17 C1 112.5(4) . . ? 
O4 C18 N11 125.3(5) . . ? 
O4 C18 C3 120.8(5) . . ? 
N11 C18 C3 113.9(5) . . ? 
C27 C19 C3 118.4(6) . . ? 
C46 C20 C35 122.6(5) . . ? 
C46 C20 N12 116.7(6) . . ? 
C35 C20 N12 120.6(5) . . ? 
C16 C21 C12 123.9(5) . . ? 
C16 C21 C69 120.0(5) . . ? 
C12 C21 C69 116.0(5) . . ? 
C16 C22 C26 122.1(5) . . ? 
N9 C23 C29 124.8(5) . . ? 
N9 C23 C13 115.5(4) . . ? 
C29 C23 C13 119.6(5) . . ? 
C15 C24 C43 117.0(5) . . ? 
C15 C24 C32 115.3(5) . . ? 
C43 C24 C32 127.7(5) . . ? 
C8 C25 C13 117.6(5) . . ? 
C8 C25 C40 123.1(5) . . ? 
C13 C25 C40 119.3(5) . . ? 
C2 C26 C22 119.4(5) . . ? 
O100 C27 C19 126.0(6) . . ? 
O100 C27 C10 114.6(5) . . ? 
C19 C27 C10 119.4(5) . . ? 
N10 C28 C38 124.3(5) . . ? 
N10 C28 C15 117.0(5) . . ? 
C38 C28 C15 118.5(5) . . ? 
C23 C29 C45 118.8(5) . . ? 
O13 N12 O12 123.7(5) . . ? 
O13 N12 C20 120.4(6) . . ? 
O12 N12 C20 115.8(6) . . ? 
C48 C31 C53 111.9(6) . . ? 
C48 C31 C37 111.7(5) . . ? 
C53 C31 C37 108.2(5) . . ? 
C33 C32 O101 123.8(5) . . ? 
C33 C32 C24 120.5(5) . . ? 
O101 C32 C24 115.8(5) . . ? 
C32 C33 C1 119.6(5) . . ? 
O101 C34 C49 107.7(5) . . ? 
N2 C35 C10 123.0(6) . . ? 
N2 C35 C20 120.7(5) . . ? 
C10 C35 C20 116.2(5) . . ? 
C51 C36 C10 120.2(6) . . ? 
O11 C37 C31 107.9(4) . . ? 
C39 C38 C28 119.9(5) . . ? 
C43 C39 C38 122.5(6) . . ? 
C45 C40 C25 118.3(5) . . ? 
C45 C40 Br2 115.3(7) . . ? 
C25 C40 Br2 119.6(7) . . ? 
O9 C41 C50 106.9(5) . . ? 
C39 C43 C24 119.8(6) . . ? 
C39 C43 Br1 114.8(5) . . ? 
C24 C43 Br1 125.4(4) . . ? 
O100 C44 C47 108.8(5) . . ? 
C40 C45 C29 123.7(5) . . ? 
C20 C46 C51 118.7(7) . . ? 
C56 C47 C44 110.8(6) . . ? 
C56 C47 C54 111.5(6) . . ? 
C44 C47 C54 108.5(6) . . ? 
C34 C49 C59 111.0(6) . . ? 
C34 C49 C55 108.7(6) . . ? 
C59 C49 C55 109.8(6) . . ? 
C52 C50 C41 109.8(7) . . ? 
C52 C50 C57 113.3(7) . . ? 
C41 C50 C57 107.9(6) . . ? 
C36 C51 C46 121.2(6) . . ? 
C603 C201 C501 136.6(17) . . ? 
C602 C601 C602 47(2) . 2_655 ? 
C602 C601 C600 174.7(11) . 2_655 ? 
C602 C601 C600 130.4(10) 2_655 2_655 ? 
C602 C601 C600 130.4(10) . . ? 
C602 C601 C600 174.7(11) 2_655 . ? 
C600 C601 C600 52.7(14) 2_655 . ? 
C600 C501 C201 120.1(14) . . ? 
C600 C600 C501 169.9(11) 2_655 . ? 
C600 C600 C601 63.7(7) 2_655 . ? 
C501 C600 C601 107.9(11) . . ? 
C600 C600 C800 66.5(6) 2_655 . ? 
C501 C600 C800 121.7(13) . . ? 
C601 C600 C800 130.2(12) . . ? 
C602 C602 C601 66.5(11) 2_655 . ? 
C602 C602 C603 166.9(14) 2_655 . ? 
C601 C602 C603 125.3(17) . . ? 
C201 C603 C602 99.7(16) . . ? 
C600 C800 C600 47.0(12) . 2_655 ? 
C40 Br2 Br1 112.9(9) . 1_545 ? 
 
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 
C15 N1 C1 C33 -2.5(8) . . . . ? 
C15 N1 C1 C17 177.2(5) . . . . ? 
C6 N3 C69 C2 179.0(5) . . . . ? 
C6 N3 C69 C21 0.4(7) . . . . ? 
C18 N11 C2 C26 -0.9(9) . . . . ? 
C18 N11 C2 C69 -180.0(5) . . . . ? 
N3 C69 C2 C26 172.6(5) . . . . ? 
C21 C69 C2 C26 -8.8(8) . . . . ? 
N3 C69 C2 N11 -8.2(7) . . . . ? 
C21 C69 C2 N11 170.4(5) . . . . ? 
C35 N2 C3 C19 3.4(8) . . . . ? 
C35 N2 C3 C18 -177.3(5) . . . . ? 
C69 N3 C6 C4 -6.0(8) . . . . ? 
C69 N3 C6 C9 171.7(4) . . . . ? 
C12 C4 C6 N3 5.9(9) . . . . ? 
C12 C4 C6 C9 -171.8(5) . . . . ? 
C37 O11 C8 C7 3.5(8) . . . . ? 
C37 O11 C8 C25 -174.4(5) . . . . ? 
C11 C7 C8 O11 -177.4(5) . . . . ? 
C11 C7 C8 C25 0.5(8) . . . . ? 
C28 N10 C9 O6 -5.9(10) . . . . ? 
C28 N10 C9 C6 173.2(5) . . . . ? 
N3 C6 C9 O6 177.8(5) . . . . ? 
C4 C6 C9 O6 -4.4(8) . . . . ? 
N3 C6 C9 N10 -1.3(7) . . . . ? 
C4 C6 C9 N10 176.5(5) . . . . ? 
C13 N4 C11 C7 -0.1(8) . . . . ? 
C13 N4 C11 C14 178.7(5) . . . . ? 
C8 C7 C11 N4 0.3(8) . . . . ? 
C8 C7 C11 C14 -178.5(5) . . . . ? 
C41 O9 C12 C4 10.0(9) . . . . ? 
C41 O9 C12 C21 -170.7(5) . . . . ? 
C6 C4 C12 O9 179.2(5) . . . . ? 
C6 C4 C12 C21 0.0(8) . . . . ? 
C11 N4 C13 C25 -0.8(8) . . . . ? 
C11 N4 C13 C23 176.2(5) . . . . ? 
C42 O3 C14 O10 1.4(9) . . . . ? 
C42 O3 C14 C11 -178.7(5) . . . . ? 
N4 C11 C14 O10 -11.1(8) . . . . ? 
C7 C11 C14 O10 167.8(6) . . . . ? 
N4 C11 C14 O3 169.1(4) . . . . ? 
C7 C11 C14 O3 -12.0(7) . . . . ? 
C1 N1 C15 C28 178.3(5) . . . . ? 
C1 N1 C15 C24 -0.4(8) . . . . ? 
C23 N9 C17 O1 -5.6(10) . . . . ? 
C23 N9 C17 C1 175.5(5) . . . . ? 
N1 C1 C17 O1 164.9(6) . . . . ? 
C33 C1 C17 O1 -15.4(9) . . . . ? 
N1 C1 C17 N9 -16.3(7) . . . . ? 
C33 C1 C17 N9 163.5(5) . . . . ? 
C2 N11 C18 O4 -4.7(9) . . . . ? 
C2 N11 C18 C3 171.9(5) . . . . ? 
N2 C3 C18 O4 169.9(5) . . . . ? 
C19 C3 C18 O4 -10.7(8) . . . . ? 
N2 C3 C18 N11 -6.8(7) . . . . ? 
C19 C3 C18 N11 172.5(5) . . . . ? 
N2 C3 C19 C27 0.5(9) . . . . ? 
C18 C3 C19 C27 -178.8(5) . . . . ? 
C22 C16 C21 C12 179.0(5) . . . . ? 
C22 C16 C21 C69 -2.1(8) . . . . ? 
O9 C12 C21 C16 -5.2(8) . . . . ? 
C4 C12 C21 C16 174.1(6) . . . . ? 
O9 C12 C21 C69 175.9(5) . . . . ? 
C4 C12 C21 C69 -4.8(8) . . . . ? 
N3 C69 C21 C16 -174.2(5) . . . . ? 
C2 C69 C21 C16 7.2(8) . . . . ? 
N3 C69 C21 C12 4.7(8) . . . . ? 
C2 C69 C21 C12 -173.8(5) . . . . ? 
C21 C16 C22 C26 -1.5(9) . . . . ? 
C17 N9 C23 C29 -5.4(9) . . . . ? 
C17 N9 C23 C13 177.1(5) . . . . ? 
N4 C13 C23 N9 -4.1(7) . . . . ? 
C25 C13 C23 N9 173.1(5) . . . . ? 
N4 C13 C23 C29 178.3(5) . . . . ? 
C25 C13 C23 C29 -4.6(8) . . . . ? 
N1 C15 C24 C43 -177.0(6) . . . . ? 
C28 C15 C24 C43 4.5(9) . . . . ? 
N1 C15 C24 C32 2.1(8) . . . . ? 
C28 C15 C24 C32 -176.4(5) . . . . ? 
O11 C8 C25 C13 176.7(5) . . . . ? 
C7 C8 C25 C13 -1.3(8) . . . . ? 
O11 C8 C25 C40 -3.4(8) . . . . ? 
C7 C8 C25 C40 178.6(6) . . . . ? 
N4 C13 C25 C8 1.5(8) . . . . ? 
C23 C13 C25 C8 -175.4(5) . . . . ? 
N4 C13 C25 C40 -178.4(5) . . . . ? 
C23 C13 C25 C40 4.7(8) . . . . ? 
N11 C2 C26 C22 -173.7(5) . . . . ? 
C69 C2 C26 C22 5.4(8) . . . . ? 
C16 C22 C26 C2 -0.2(9) . . . . ? 
C44 O100 C27 C19 8.4(9) . . . . ? 
C44 O100 C27 C10 -169.1(5) . . . . ? 
C3 C19 C27 O100 179.5(5) . . . . ? 
C3 C19 C27 C10 -3.2(8) . . . . ? 
C36 C10 C27 O100 -0.2(8) . . . . ? 
C35 C10 C27 O100 179.6(5) . . . . ? 
C36 C10 C27 C19 -177.9(6) . . . . ? 
C35 C10 C27 C19 2.0(8) . . . . ? 
C9 N10 C28 C38 -13.0(10) . . . . ? 
C9 N10 C28 C15 171.1(6) . . . . ? 
N1 C15 C28 N10 -6.0(7) . . . . ? 
C24 C15 C28 N10 172.7(5) . . . . ? 
N1 C15 C28 C38 177.9(5) . . . . ? 
C24 C15 C28 C38 -3.4(9) . . . . ? 
N9 C23 C29 C45 -176.3(5) . . . . ? 
C13 C23 C29 C45 1.2(8) . . . . ? 
C46 C20 N12 O13 142.3(6) . . . . ? 
C35 C20 N12 O13 -34.9(8) . . . . ? 
C46 C20 N12 O12 -35.0(8) . . . . ? 
C35 C20 N12 O12 147.7(6) . . . . ? 
C34 O101 C32 C33 3.0(9) . . . . ? 
C34 O101 C32 C24 -176.7(5) . . . . ? 
C15 C24 C32 C33 -1.0(9) . . . . ? 
C43 C24 C32 C33 178.0(6) . . . . ? 
C15 C24 C32 O101 178.8(5) . . . . ? 
C43 C24 C32 O101 -2.2(9) . . . . ? 
O101 C32 C33 C1 178.6(5) . . . . ? 
C24 C32 C33 C1 -1.6(9) . . . . ? 
N1 C1 C33 C32 3.6(9) . . . . ? 
C17 C1 C33 C32 -176.1(5) . . . . ? 
C32 O101 C34 C49 179.4(5) . . . . ? 
C3 N2 C35 C10 -4.5(8) . . . . ? 
C3 N2 C35 C20 176.6(5) . . . . ? 
C36 C10 C35 N2 -178.2(6) . . . . ? 
C27 C10 C35 N2 2.0(8) . . . . ? 
C36 C10 C35 C20 0.8(8) . . . . ? 
C27 C10 C35 C20 -179.1(5) . . . . ? 
C46 C20 C35 N2 177.2(6) . . . . ? 
N12 C20 C35 N2 -5.8(8) . . . . ? 
C46 C20 C35 C10 -1.8(9) . . . . ? 
N12 C20 C35 C10 175.2(5) . . . . ? 
C35 C10 C36 C51 0.2(10) . . . . ? 
C27 C10 C36 C51 -180.0(6) . . . . ? 
C8 O11 C37 C31 174.5(5) . . . . ? 
C48 C31 C37 O11 -67.3(7) . . . . ? 
C53 C31 C37 O11 169.1(5) . . . . ? 
N10 C28 C38 C39 -175.8(6) . . . . ? 
C15 C28 C38 C39 0.0(9) . . . . ? 
C28 C38 C39 C43 2.3(11) . . . . ? 
C8 C25 C40 C45 178.7(6) . . . . ? 
C13 C25 C40 C45 -1.4(9) . . . . ? 
C8 C25 C40 Br2 -31.6(10) . . . . ? 
C13 C25 C40 Br2 148.3(8) . . . . ? 
C12 O9 C41 C50 170.7(6) . . . . ? 
C38 C39 C43 C24 -1.1(11) . . . . ? 
C38 C39 C43 Br1 179.5(5) . . . . ? 
C15 C24 C43 C39 -2.2(9) . . . . ? 
C32 C24 C43 C39 178.8(6) . . . . ? 
C15 C24 C43 Br1 177.2(5) . . . . ? 
C32 C24 C43 Br1 -1.8(10) . . . . ? 
Br2 Br1 C43 C39 19.4(7) 1_565 . . . ? 
Br2 Br1 C43 C24 -160.0(7) 1_565 . . . ? 
C27 O100 C44 C47 175.7(5) . . . . ? 
C25 C40 C45 C29 -2.1(10) . . . . ? 
Br2 C40 C45 C29 -153.1(8) . . . . ? 
C23 C29 C45 C40 2.3(9) . . . . ? 
C35 C20 C46 C51 1.8(10) . . . . ? 
N12 C20 C46 C51 -175.3(6) . . . . ? 
O100 C44 C47 C56 67.9(8) . . . . ? 
O100 C44 C47 C54 -169.3(6) . . . . ? 
O101 C34 C49 C59 -62.3(8) . . . . ? 
O101 C34 C49 C55 176.8(6) . . . . ? 
O9 C41 C50 C52 66.8(8) . . . . ? 
O9 C41 C50 C57 -169.3(7) . . . . ? 
C10 C36 C51 C46 -0.2(11) . . . . ? 
C20 C46 C51 C36 -0.8(11) . . . . ? 
C603 C201 C501 C600 1.1(17) . . . . ? 
C201 C501 C600 C600 -32(9) . . . 2_655 ? 
C201 C501 C600 C601 -0.9(11) . . . . ? 
C201 C501 C600 C800 -175.6(8) . . . . ? 
C602 C601 C600 C600 174.5(11) . . . 2_655 ? 
C602 C601 C600 C600 -127(15) 2_655 . . 2_655 ? 
C602 C601 C600 C501 0.3(15) . . . . ? 
C602 C601 C600 C501 59(15) 2_655 . . . ? 
C600 C601 C600 C501 -174.1(16) 2_655 . . . ? 
C602 C601 C600 C800 174.5(11) . . . . ? 
C602 C601 C600 C800 -127(15) 2_655 . . . ? 
C600 C601 C600 C800 0.000(4) 2_655 . . . ? 
C600 C601 C602 C602 -63(15) 2_655 . . 2_655 ? 
C600 C601 C602 C602 173.9(13) . . . 2_655 ? 
C602 C601 C602 C603 -173(3) 2_655 . . . ? 
C600 C601 C602 C603 124(15) 2_655 . . . ? 
C600 C601 C602 C603 0(2) . . . . ? 
C501 C201 C603 C602 0(2) . . . . ? 
C602 C602 C603 C201 -153(11) 2_655 . . . ? 
C601 C602 C603 C201 0(2) . . . . ? 
C501 C600 C800 C600 173.4(18) . . . 2_655 ? 
C601 C600 C800 C600 0.000(4) . . . 2_655 ? 
C45 C40 Br2 Br1 -29.4(11) . . . 1_545 ? 
C25 C40 Br2 Br1 180.0(6) . . . 1_545 ? 
 
_diffrn_measured_fraction_theta_max    0.975 
_diffrn_reflns_theta_full              72.00 
_diffrn_measured_fraction_theta_full   0.975 
_refine_diff_density_max    1.052 
_refine_diff_density_min   -0.846 
_refine_diff_density_rms    0.113 
