# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tianli1023
_audit_creation_date             2013-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_formula_moiety         'C30 H27 Br N2 O7'
_chemical_formula_sum            'C30 H27 Br N2 O7'
_chemical_formula_weight         607.46
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   9.3949(3)
_cell_length_b                   15.4269(5)
_cell_length_c                   19.7387(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2860.81(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.9800
_cell_measurement_theta_min      3.4150
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.4103
_exptl_crystal_description       block
_exptl_crystal_F_000             1247.5157
_exptl_crystal_size_max          0.2400
_exptl_crystal_size_mid          0.2200
_exptl_crystal_size_min          0.1800
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13749
_diffrn_reflns_theta_full        28.5640
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.8676
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   17.00   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5262  -99.0000 -180.0000 18

#__ type_ start__ end____ width___ exp.time_
  2 omega   11.00   56.00   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   57.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega   73.00  103.00   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  178.0000  150.0000 20

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00   91.50   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   77.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   57.50   1.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -77.0000  -90.0000 55
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0333149000
_diffrn_orient_matrix_UB_12      -0.0278667000
_diffrn_orient_matrix_UB_13      -0.0237916000
_diffrn_orient_matrix_UB_21      -0.0665782000
_diffrn_orient_matrix_UB_22      -0.0072177000
_diffrn_orient_matrix_UB_23      -0.0159468000
_diffrn_orient_matrix_UB_31      0.0124832000
_diffrn_orient_matrix_UB_32      0.0358669000
_diffrn_orient_matrix_UB_33      -0.0216947000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.813
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                3672
_reflns_number_total             6345
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)'
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.5354
_refine_diff_density_min         -0.6653
_refine_diff_density_rms         0.1157
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.007(12)
_refine_ls_d_res_high            0.7432
_refine_ls_d_res_low             6.8048
_refine_ls_goodness_of_fit_ref   1.0293
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.0293
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1234
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C29(H29a,H29b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1a), C2(H2), C3(H3), C4(H4a), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), N4(H4)
2.d Idealised Me refined as rotating group:
 C27(H27a,H27b,H27c), C30(H30a,H30b,H30c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Br1 Br -0.34351(6) -0.67150(3) -0.30131(3) 0.0725(2) Uani 1.000000 .
O1 O -0.5969(4) -0.62591(19) -0.45135(15) 0.0521(9) Uani 1.000000 .
O2 O -0.4499(4) -0.5166(2) -0.44398(17) 0.0645(10) Uani 1.000000 .
O3 O -0.7272(4) -0.4222(2) -0.48613(16) 0.0692(12) Uani 1.000000 .
N4 N -0.6506(5) -0.4144(2) -0.37906(17) 0.0439(9) Uani 1.000000 .
O5 O -0.6799(4) -0.6725(2) -0.21084(17) 0.0670(10) Uani 1.000000 .
O6 O -0.8910(4) -0.6145(2) -0.18441(18) 0.0639(10) Uani 1.000000 .
O7 O -0.8107(4) -0.3908(2) -0.21481(17) 0.0684(11) Uani 1.000000 .
O8 O -0.6767(4) -0.47683(18) -0.14978(14) 0.0505(8) Uani 1.000000 .
N1 N -0.8638(4) -0.5207(2) -0.30365(19) 0.0441(9) Uani 1.000000 .
C1 C -0.9368(6) -0.6822(3) -0.3715(2) 0.0573(14) Uani 1.000000 .
H1a H -1.0065(6) -0.6589(3) -0.3434(2) 0.0688(16) Uiso 1.000000 R
C2 C -0.9499(7) -0.7671(3) -0.3944(3) 0.0684(16) Uani 1.000000 .
H2 H -1.0280(7) -0.8001(3) -0.3814(3) 0.082(2) Uiso 1.000000 R
C3 C -0.8491(7) -0.8023(3) -0.4358(3) 0.0693(16) Uani 1.000000 .
H3 H -0.8599(7) -0.8587(3) -0.4517(3) 0.0832(19) Uiso 1.000000 R
C4 C -0.7301(6) -0.7541(3) -0.4543(2) 0.0568(14) Uani 1.000000 .
H4a H -0.6602(6) -0.7776(3) -0.4821(2) 0.0682(17) Uiso 1.000000 R
C5 C -0.7187(5) -0.6706(3) -0.4302(2) 0.0429(11) Uani 1.000000 .
C6 C -0.8216(5) -0.6322(3) -0.3901(2) 0.0387(11) Uani 1.000000 .
C7 C -0.8102(4) -0.5384(3) -0.3715(2) 0.0379(10) Uani 1.000000 .
H7 H -0.8647(4) -0.5041(3) -0.4042(2) 0.0455(12) Uiso 1.000000 R
C8 C -0.6548(5) -0.5073(2) -0.37182(19) 0.0363(10) Uani 1.000000 .
C9 C -0.5593(5) -0.5474(3) -0.4256(2) 0.0444(12) Uani 1.000000 .
C10 C -0.7453(4) -0.5317(2) -0.2559(2) 0.0342(10) Uani 1.000000 .
C11 C -0.6059(4) -0.5382(3) -0.3000(2) 0.0359(9) Uani 1.000000 .
H11 H -0.5896(4) -0.6006(3) -0.3052(2) 0.0431(11) Uiso 1.000000 R
C12 C -0.4669(5) -0.5034(3) -0.27392(19) 0.0367(10) Uani 1.000000 .
C13 C -0.3447(5) -0.5550(3) -0.2717(2) 0.0487(11) Uani 1.000000 .
C14 C -0.2167(5) -0.5230(4) -0.2475(3) 0.0621(15) Uani 1.000000 .
H14 H -0.1368(5) -0.5586(4) -0.2462(3) 0.0745(17) Uiso 1.000000 R
C15 C -0.2073(6) -0.4391(4) -0.2254(3) 0.0684(16) Uani 1.000000 .
H15 H -0.1215(6) -0.4183(4) -0.2085(3) 0.0821(19) Uiso 1.000000 R
C16 C -0.3241(6) -0.3853(3) -0.2280(2) 0.0566(13) Uani 1.000000 .
H16 H -0.3167(6) -0.3279(3) -0.2140(2) 0.0679(16) Uiso 1.000000 R
C17 C -0.4528(5) -0.4173(3) -0.2516(2) 0.0428(11) Uani 1.000000 .
H17 H -0.5317(5) -0.3809(3) -0.2527(2) 0.0513(13) Uiso 1.000000 R
C18 C -0.6892(5) -0.3770(3) -0.4389(2) 0.0458(12) Uani 1.000000 .
C19 C -0.6868(6) -0.2803(3) -0.4428(2) 0.0465(13) Uani 1.000000 .
C20 C -0.6063(6) -0.2281(3) -0.4012(2) 0.0534(14) Uani 1.000000 .
H20 H -0.5466(6) -0.2529(3) -0.3690(2) 0.0640(17) Uiso 1.000000 R
C21 C -0.6139(7) -0.1391(3) -0.4072(3) 0.079(2) Uani 1.000000 .
H21 H -0.5603(7) -0.1037(3) -0.3789(3) 0.095(2) Uiso 1.000000 R
C22 C -0.7019(7) -0.1034(3) -0.4556(3) 0.085(2) Uani 1.000000 .
H22 H -0.7074(7) -0.0435(3) -0.4597(3) 0.102(2) Uiso 1.000000 R
C23 C -0.7803(7) -0.1541(4) -0.4971(3) 0.0821(19) Uani 1.000000 .
H23 H -0.8382(7) -0.1289(4) -0.5298(3) 0.099(2) Uiso 1.000000 R
C24 C -0.7747(6) -0.2428(3) -0.4911(3) 0.0616(15) Uani 1.000000 .
H24 H -0.8298(6) -0.2776(3) -0.5193(3) 0.0739(18) Uiso 1.000000 R
C25 C -0.7662(5) -0.6160(3) -0.2151(2) 0.0440(12) Uani 1.000000 .
C26 C -0.9251(7) -0.6866(4) -0.1385(3) 0.089(2) Uani 1.000000 .
H26a H -0.8379(7) -0.7080(4) -0.1183(3) 0.107(3) Uiso 1.000000 R
H26b H -0.9856(7) -0.6654(4) -0.1023(3) 0.107(3) Uiso 1.000000 R
C27 C -0.9955(9) -0.7563(4) -0.1723(3) 0.108(2) Uani 1.000000 .
H27a H -0.941(3) -0.773(2) -0.2111(16) 0.162(4) Uiso 1.000000 GR
H27b H -1.005(5) -0.8045(13) -0.1418(9) 0.162(4) Uiso 1.000000 GR
H27c H -1.088(2) -0.7377(11) -0.187(2) 0.162(4) Uiso 1.000000 GR
C28 C -0.7491(5) -0.4572(3) -0.2052(2) 0.0438(11) Uani 1.000000 .
C29 C -0.6740(7) -0.4107(4) -0.0956(3) 0.0797(19) Uani 1.000000 .
H29a H -0.6761(7) -0.3531(4) -0.1153(3) 0.096(2) Uiso 1.000000 R
H29b H -0.7567(7) -0.4172(4) -0.0666(3) 0.096(2) Uiso 1.000000 R
C30 C -0.5475(7) -0.4217(5) -0.0570(3) 0.118(3) Uani 1.000000 .
H30a H -0.4662(7) -0.416(4) -0.0861(6) 0.176(4) Uiso 1.000000 GR
H30b H -0.543(3) -0.378(2) -0.0222(18) 0.176(4) Uiso 1.000000 GR
H30c H -0.548(3) -0.4782(15) -0.037(2) 0.176(4) Uiso 1.000000 GR
H1 H -0.891(4) -0.468(2) -0.298(2) 0.037(12) Uiso 1.000000 .
H4 H -0.6237(5) -0.3825(2) -0.34567(17) 0.0527(11) Uiso 1.000000 R

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 0.0515(3) 0.0581(3) 0.1080(5) 0.0149(3) 0.0012(4) -0.0144(3)
O1 0.057(2) 0.0483(18) 0.051(2) -0.0042(17) 0.0131(17) -0.0101(15)
O2 0.061(2) 0.060(2) 0.072(2) -0.0116(19) 0.031(2) -0.0028(18)
O3 0.112(3) 0.053(2) 0.042(2) -0.016(2) -0.015(2) 0.0015(16)
N4 0.059(3) 0.0377(18) 0.036(2) 0.001(2) -0.003(2) 0.0011(15)
O5 0.061(2) 0.0556(18) 0.084(3) 0.006(2) 0.008(2) 0.0233(19)
O6 0.055(2) 0.076(2) 0.061(2) -0.0118(19) 0.0203(19) 0.0173(18)
O7 0.075(3) 0.059(2) 0.070(3) 0.026(2) -0.010(2) -0.0131(18)
O8 0.057(2) 0.0564(18) 0.0378(17) 0.0027(18) -0.0033(18) -0.0073(14)
N1 0.036(2) 0.055(2) 0.042(2) 0.009(2) -0.003(2) -0.0042(19)
C1 0.052(3) 0.067(3) 0.052(3) -0.012(3) -0.010(3) 0.004(3)
C2 0.061(4) 0.067(4) 0.078(4) -0.023(3) -0.020(4) 0.015(3)
C3 0.078(4) 0.044(3) 0.086(4) -0.010(3) -0.033(4) 0.003(3)
C4 0.057(4) 0.046(3) 0.067(4) -0.000(3) -0.007(3) -0.002(3)
C5 0.045(3) 0.040(2) 0.044(3) -0.007(3) -0.003(2) 0.002(2)
C6 0.042(3) 0.041(2) 0.033(2) -0.008(2) -0.011(2) 0.0067(19)
C7 0.026(2) 0.049(2) 0.039(3) -0.002(2) -0.004(2) 0.002(2)
C8 0.035(2) 0.037(2) 0.038(2) 0.003(2) 0.005(2) 0.0016(18)
C9 0.049(3) 0.042(3) 0.042(3) -0.003(2) 0.013(3) 0.001(2)
C10 0.029(2) 0.038(2) 0.035(2) -0.001(2) 0.004(2) -0.0017(19)
C11 0.029(2) 0.038(2) 0.040(2) 0.0037(18) 0.003(2) 0.001(2)
C12 0.034(3) 0.043(2) 0.033(2) -0.002(2) 0.001(2) 0.0034(19)
C13 0.032(3) 0.062(3) 0.052(3) -0.000(3) 0.001(3) -0.003(2)
C14 0.032(3) 0.072(4) 0.082(4) 0.004(3) -0.001(3) 0.001(3)
C15 0.040(3) 0.093(4) 0.072(4) -0.015(3) -0.003(3) -0.009(3)
C16 0.059(4) 0.058(3) 0.053(3) -0.019(3) -0.001(3) -0.010(2)
C17 0.038(3) 0.047(3) 0.043(3) -0.002(2) 0.000(2) -0.002(2)
C18 0.048(3) 0.048(3) 0.041(3) -0.004(2) 0.002(3) 0.001(2)
C19 0.055(4) 0.046(3) 0.038(3) 0.001(3) 0.006(3) 0.003(2)
C20 0.064(4) 0.042(3) 0.054(3) -0.000(3) 0.001(3) 0.003(2)
C21 0.109(6) 0.048(3) 0.079(4) -0.010(3) -0.001(4) -0.005(3)
C22 0.111(6) 0.039(3) 0.104(5) 0.004(3) -0.010(5) 0.009(3)
C23 0.082(5) 0.067(4) 0.097(5) 0.020(4) -0.018(4) 0.014(3)
C24 0.070(4) 0.055(3) 0.060(3) 0.008(3) -0.013(3) 0.008(3)
C25 0.039(3) 0.052(3) 0.041(3) -0.008(2) 0.002(2) 0.004(2)
C26 0.092(5) 0.105(5) 0.071(4) -0.033(4) 0.009(4) 0.033(4)
C27 0.110(6) 0.094(5) 0.119(6) -0.037(5) 0.028(5) 0.009(4)
C28 0.039(3) 0.048(3) 0.044(3) -0.001(2) 0.005(2) -0.002(2)
C29 0.096(5) 0.093(4) 0.050(3) 0.031(4) -0.010(4) -0.034(3)
C30 0.074(5) 0.191(8) 0.088(5) -0.018(5) 0.004(4) -0.085(5)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C13 1.889(4) .
O1 C5 1.400(5) .
O1 C9 1.360(5) .
O2 C9 1.189(5) .
O3 C18 1.217(5) .
N4 C8 1.440(4) .
N4 C18 1.363(5) .
N4 H4 0.8600 .
O5 C25 1.193(5) .
O6 C25 1.319(5) .
O6 C26 1.470(6) .
O7 C28 1.192(5) .
O8 C28 1.324(5) .
O8 C29 1.478(5) .
N1 C7 1.456(5) .
N1 C10 1.468(5) .
N1 H1 0.86(4) .
C1 H1a 0.9300 .
C1 C2 1.390(7) .
C1 C6 1.379(6) .
C2 H2 0.9300 .
C2 C3 1.363(8) .
C3 H3 0.9300 .
C3 C4 1.392(7) .
C4 H4a 0.9300 .
C4 C5 1.376(6) .
C5 C6 1.382(6) .
C6 C7 1.496(5) .
C7 H7 0.9800 .
C7 C8 1.537(6) .
C8 C9 1.521(6) .
C8 C11 1.565(6) .
C10 C11 1.575(5) .
C10 C25 1.543(6) .
C10 C28 1.524(6) .
C11 H11 0.9800 .
C11 C12 1.503(6) .
C12 C13 1.397(6) .
C12 C17 1.406(6) .
C13 C14 1.386(6) .
C14 H14 0.9300 .
C14 C15 1.367(7) .
C15 H15 0.9300 .
C15 C16 1.377(7) .
C16 H16 0.9300 .
C16 C17 1.387(6) .
C17 H17 0.9300 .
C18 C19 1.495(5) .
C19 C20 1.376(6) .
C19 C24 1.387(6) .
C20 H20 0.9300 .
C20 C21 1.380(6) .
C21 H21 0.9300 .
C21 C22 1.378(8) .
C22 H22 0.9300 .
C22 C23 1.351(8) .
C23 H23 0.9300 .
C23 C24 1.375(7) .
C24 H24 0.9300 .
C26 H26a 0.9700 .
C26 H26b 0.9700 .
C26 C27 1.427(8) .
C27 H27a 0.9600 .
C27 H27b 0.9600 .
C27 H27c 0.9600 .
C29 H29a 0.9700 .
C29 H29b 0.9700 .
C29 C30 1.422(8) .
C30 H30a 0.9600 .
C30 H30b 0.9600 .
C30 H30c 0.9600 .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C9 O1 C5 122.6(4) . .
C18 N4 C8 120.0(4) . .
H4 N4 C8 120.0(2) . .
H4 N4 C18 120.0(2) . .
C26 O6 C25 117.6(4) . .
C29 O8 C28 116.7(4) . .
C10 N1 C7 107.8(3) . .
H1 N1 C7 113(3) . .
H1 N1 C10 105(3) . .
C2 C1 H1a 119.7(4) . .
C6 C1 H1a 119.7(3) . .
C6 C1 C2 120.7(5) . .
H2 C2 C1 119.7(4) . .
C3 C2 C1 120.6(5) . .
C3 C2 H2 119.7(3) . .
H3 C3 C2 119.9(3) . .
C4 C3 C2 120.1(5) . .
C4 C3 H3 119.9(3) . .
H4a C4 C3 120.9(3) . .
C5 C4 C3 118.1(5) . .
C5 C4 H4a 120.9(3) . .
C4 C5 O1 114.9(4) . .
C6 C5 O1 122.0(4) . .
C6 C5 C4 123.0(4) . .
C5 C6 C1 117.4(4) . .
C7 C6 C1 122.1(4) . .
C7 C6 C5 120.4(4) . .
C6 C7 N1 112.5(3) . .
H7 C7 N1 108.9(2) . .
H7 C7 C6 108.9(2) . .
C8 C7 N1 105.9(3) . .
C8 C7 C6 111.6(4) . .
C8 C7 H7 108.9(2) . .
C7 C8 N4 109.7(4) . .
C9 C8 N4 108.6(3) . .
C9 C8 C7 115.8(4) . .
C11 C8 N4 112.6(3) . .
C11 C8 C7 100.3(3) . .
C11 C8 C9 109.6(3) . .
O2 C9 O1 117.7(4) . .
C8 C9 O1 118.0(4) . .
C8 C9 O2 124.1(4) . .
C11 C10 N1 106.5(3) . .
C25 C10 N1 109.6(3) . .
C25 C10 C11 109.9(3) . .
C28 C10 N1 108.5(3) . .
C28 C10 C11 115.5(3) . .
C28 C10 C25 106.8(3) . .
C10 C11 C8 103.7(3) . .
H11 C11 C8 104.5(2) . .
H11 C11 C10 104.5(2) . .
C12 C11 C8 117.2(3) . .
C12 C11 C10 120.7(4) . .
C12 C11 H11 104.5(2) . .
C13 C12 C11 121.4(4) . .
C17 C12 C11 121.8(4) . .
C17 C12 C13 116.8(4) . .
C12 C13 Br1 122.5(3) . .
C14 C13 Br1 116.2(4) . .
C14 C13 C12 121.3(4) . .
H14 C14 C13 119.9(3) . .
C15 C14 C13 120.2(5) . .
C15 C14 H14 119.9(3) . .
H15 C15 C14 119.8(3) . .
C16 C15 C14 120.5(5) . .
C16 C15 H15 119.8(3) . .
H16 C16 C15 120.2(3) . .
C17 C16 C15 119.5(4) . .
C17 C16 H16 120.2(3) . .
C16 C17 C12 121.6(4) . .
H17 C17 C12 119.2(3) . .
H17 C17 C16 119.2(3) . .
N4 C18 O3 120.0(4) . .
C19 C18 O3 122.4(4) . .
C19 C18 N4 117.6(4) . .
C20 C19 C18 124.1(5) . .
C24 C19 C18 116.3(5) . .
C24 C19 C20 119.6(4) . .
H20 C20 C19 119.9(3) . .
C21 C20 C19 120.1(5) . .
C21 C20 H20 119.9(4) . .
H21 C21 C20 120.4(4) . .
C22 C21 C20 119.2(6) . .
C22 C21 H21 120.4(3) . .
H22 C22 C21 119.5(3) . .
C23 C22 C21 121.1(5) . .
C23 C22 H22 119.5(3) . .
H23 C23 C22 119.9(3) . .
C24 C23 C22 120.2(6) . .
C24 C23 H23 119.9(4) . .
C23 C24 C19 119.7(5) . .
H24 C24 C19 120.1(3) . .
H24 C24 C23 120.1(4) . .
O6 C25 O5 125.7(4) . .
C10 C25 O5 124.5(4) . .
C10 C25 O6 109.8(4) . .
H26a C26 O6 109.1(3) . .
H26b C26 O6 109.1(3) . .
H26b C26 H26a 107.8 . .
C27 C26 O6 112.5(5) . .
C27 C26 H26a 109.1(4) . .
C27 C26 H26b 109.1(4) . .
H27a C27 C26 109.5 . .
H27b C27 C26 109.5 . .
H27b C27 H27a 109.5 . .
H27c C27 C26 109.5 . .
H27c C27 H27a 109.5 . .
H27c C27 H27b 109.5 . .
O8 C28 O7 125.3(4) . .
C10 C28 O7 123.7(4) . .
C10 C28 O8 111.0(4) . .
H29a C29 O8 110.0(3) . .
H29b C29 O8 110.0(3) . .
H29b C29 H29a 108.3 . .
C30 C29 O8 108.6(5) . .
C30 C29 H29a 110.0(4) . .
C30 C29 H29b 110.0(4) . .
H30a C30 C29 109.5 . .
H30b C30 C29 109.5 . .
H30b C30 H30a 109.5 . .
H30c C30 C29 109.5 . .
H30c C30 H30a 109.5 . .
H30c C30 H30b 109.5 . .

_database_code_depnum_ccdc_archive 'CCDC 968032'