# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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___m130407b
_database_code_depnum_ccdc_archive 'CCDC 1021328'
_audit_update_record             
;
2014-08-26 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

#==============================================================================

# CHEMICAL DATA

_chemical_formula_sum            'C24 H Br2 N2 O6 '
_chemical_formula_moiety         'C24 H Br2 N2 O6 '
_chemical_formula_weight         573.09
_chemical_melting_point          ?

#==============================================================================

# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z

#------------------------------------------------------------------------------

_cell_length_a                   7.053(4)
_cell_length_b                   7.478(4)
_cell_length_c                   24.426(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 89.526(15)
_cell_angle_gamma                90.0000
_cell_volume                     1288.1(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4592
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.3
_cell_measurement_temperature    293.1

#------------------------------------------------------------------------------

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             554.00
_exptl_absorpt_coefficient_mu    3.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_T_max  0.297

#==============================================================================

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            6211
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_theta_max         25.34
_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29

#==============================================================================

# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using reflections with F² > 2.0 sigma(F²).
    The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are 
    based on F, with F set to zero for negative F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4154
_reflns_number_gt                4720
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.0928
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_reflns         4761
_refine_ls_number_parameters     137
_refine_ls_goodness_of_fit_ref   8.877
_refine_ls_weighting_scheme      unit
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_shift/su_max          0.2446
_refine_diff_density_max         3.31
_refine_diff_density_min         -5.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.290 2.459
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================

# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Br(1) Br 0.9362(2) 0.8674(3) 0.05619(6) 0.0643(4) Uiso 1.00 1 d . . .
Br(2) Br -0.43592(19) 0.2242(3) 0.55613(6) 0.0634(4) Uiso 1.00 1 d . . .
O(1) O 0.0599(13) 0.8155(13) -0.2167(3) 0.026(2) Uiso 1.00 1 d . . .
O(2) O 0.7790(14) 1.2602(14) -0.2005(4) 0.037(2) Uiso 1.00 1 d . . .
O(3) O 0.6859(16) 1.4368(15) -0.1353(4) 0.045(2) Uiso 1.00 1 d . . .
O(4) O 0.4404(13) 0.2749(13) 0.2825(3) 0.026(2) Uiso 1.00 1 d . . .
O(5) O -0.1869(16) -0.3435(16) 0.3648(5) 0.047(3) Uiso 1.00 1 d . . .
O(6) O -0.2769(14) -0.1679(14) 0.2996(4) 0.036(2) Uiso 1.00 1 d . . .
N(1) N 0.6722(15) 1.3173(15) -0.1678(4) 0.066(3) Uiso 1.00 1 d . . .
N(2) N -0.1734(15) -0.2238(15) 0.3318(4) 0.064(3) Uiso 1.00 1 d . . .
C(1) C 0.7942(16) 0.9119(15) -0.0084(4) 0.045(3) Uiso 1.00 1 d . . .
C(2) C 0.8666(17) 0.862(2) -0.0568(4) 0.052(3) Uiso 1.00 1 d . . .
C(3) C 0.7687(15) 0.9022(16) -0.1052(4) 0.046(3) Uiso 1.00 1 d . . .
C(4) C 0.5956(15) 0.9902(15) -0.1045(4) 0.038(2) Uiso 1.00 1 d . . .
C(5) C 0.5235(18) 1.0398(19) -0.0519(5) 0.052(3) Uiso 1.00 1 d . . .
C(6) C 0.6221(19) 1.0019(19) -0.0040(5) 0.063(3) Uiso 1.00 1 d . . .
C(7) C 0.4877(15) 1.0276(15) -0.1582(4) 0.037(2) Uiso 1.00 1 d . . .
C(8) C 0.2904(15) 0.9453(14) -0.1577(4) 0.039(2) Uiso 1.00 1 d . . .
C(9) C 0.3080(17) 0.731(2) -0.1528(5) 0.062(3) Uiso 1.00 1 d . . .
C(10) C 0.148(2) 0.6664(19) -0.1920(5) 0.071(4) Uiso 1.00 1 d . . .
C(11) C 0.1769(18) 0.9632(17) -0.2130(5) 0.055(3) Uiso 1.00 1 d . . .
C(12) C 0.4673(16) 1.238(2) -0.1681(4) 0.052(3) Uiso 1.00 1 d . . .
C(13) C -0.2928(17) 0.1783(17) 0.4908(5) 0.056(3) Uiso 1.00 1 d . . .
C(14) C -0.1215(19) 0.0915(19) 0.4961(5) 0.063(3) Uiso 1.00 1 d . . .
C(15) C -0.0205(18) 0.049(2) 0.4472(5) 0.053(3) Uiso 1.00 1 d . . .
C(16) C -0.0970(15) 0.1011(15) 0.3952(4) 0.038(2) Uiso 1.00 1 d . . .
C(17) C -0.2674(16) 0.1902(17) 0.3936(4) 0.050(3) Uiso 1.00 1 d . . .
C(18) C -0.3692(17) 0.234(2) 0.4434(4) 0.052(3) Uiso 1.00 1 d . . .
C(19) C 0.0103(15) 0.0662(15) 0.3418(4) 0.038(2) Uiso 1.00 1 d . . .
C(20) C 0.2090(16) 0.1467(15) 0.3430(4) 0.044(2) Uiso 1.00 1 d . . .
C(21) C 0.1913(18) 0.362(2) 0.3471(5) 0.066(3) Uiso 1.00 1 d . . .
C(22) C 0.351(2) 0.427(2) 0.3072(6) 0.073(4) Uiso 1.00 1 d . . .
C(23) C 0.3236(18) 0.1270(18) 0.2860(5) 0.059(3) Uiso 1.00 1 d . . .
C(24) C 0.0321(16) -0.145(2) 0.3316(5) 0.055(3) Uiso 1.00 1 d . . .


#==============================================================================

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_solution    SHELXS97
_computing_structure_refinement  CRYSTALS
_computing_publication_material  'CrystalStructure 3.8'
_computing_molecular_graphics    ?

#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Br(1) C(1) 1.906(11) yes . .
Br(2) C(13) 1.913(12) yes . .
O(1) C(10) 1.415(17) yes . .
O(1) C(11) 1.383(16) yes . .
O(2) N(1) 1.173(15) yes . .
O(3) N(1) 1.199(16) yes . .
O(4) C(22) 1.430(18) yes . .
O(4) C(23) 1.381(16) yes . .
O(5) N(2) 1.207(16) yes . .
O(6) N(2) 1.157(15) yes . .
N(1) C(12) 1.562(16) yes . .
N(2) C(24) 1.564(16) yes . .
C(1) C(2) 1.337(16) yes . .
C(1) C(6) 1.391(18) yes . .
C(2) C(3) 1.406(16) yes . .
C(3) C(4) 1.387(15) yes . .
C(4) C(5) 1.427(16) yes . .
C(4) C(7) 1.547(15) yes . .
C(5) C(6) 1.396(18) yes . .
C(7) C(8) 1.521(15) yes . .
C(7) C(12) 1.598(19) yes . .
C(8) C(9) 1.611(19) yes . .
C(8) C(11) 1.581(16) yes . .
C(9) C(10) 1.561(19) yes . .
C(13) C(14) 1.378(19) yes . .
C(13) C(18) 1.346(17) yes . .
C(14) C(15) 1.421(18) yes . .
C(15) C(16) 1.438(17) yes . .
C(16) C(17) 1.375(16) yes . .
C(16) C(19) 1.525(15) yes . .
C(17) C(18) 1.445(16) yes . .
C(19) C(20) 1.526(15) yes . .
C(19) C(24) 1.606(19) yes . .
C(20) C(21) 1.62(2) yes . .
C(20) C(23) 1.611(17) yes . .
C(21) C(22) 1.561(19) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(10) O(1) C(11) 109.6(10) yes . . .
C(22) O(4) C(23) 110.4(10) yes . . .
O(2) N(1) O(3) 131.8(12) yes . . .
O(2) N(1) C(12) 116.6(10) yes . . .
O(3) N(1) C(12) 111.5(10) yes . . .
O(5) N(2) O(6) 132.5(12) yes . . .
O(5) N(2) C(24) 110.5(10) yes . . .
O(6) N(2) C(24) 116.8(10) yes . . .
Br(1) C(1) C(2) 118.9(9) yes . . .
Br(1) C(1) C(6) 118.9(9) yes . . .
C(2) C(1) C(6) 122.1(11) yes . . .
C(1) C(2) C(3) 119.8(11) yes . . .
C(2) C(3) C(4) 122.0(10) yes . . .
C(3) C(4) C(5) 116.1(10) yes . . .
C(3) C(4) C(7) 121.0(9) yes . . .
C(5) C(4) C(7) 122.8(9) yes . . .
C(4) C(5) C(6) 121.8(11) yes . . .
C(1) C(6) C(5) 118.2(12) yes . . .
C(4) C(7) C(8) 112.1(8) yes . . .
C(4) C(7) C(12) 110.6(8) yes . . .
C(8) C(7) C(12) 108.4(8) yes . . .
C(7) C(8) C(9) 109.4(8) yes . . .
C(7) C(8) C(11) 115.4(9) yes . . .
C(9) C(8) C(11) 100.8(8) yes . . .
C(8) C(9) C(10) 101.9(10) yes . . .
O(1) C(10) C(9) 109.9(11) yes . . .
O(1) C(11) C(8) 107.2(9) yes . . .
N(1) C(12) C(7) 106.8(9) yes . . .
Br(2) C(13) C(14) 117.6(9) yes . . .
Br(2) C(13) C(18) 116.7(9) yes . . .
C(14) C(13) C(18) 125.7(12) yes . . .
C(13) C(14) C(15) 117.5(12) yes . . .
C(14) C(15) C(16) 119.4(11) yes . . .
C(15) C(16) C(17) 119.5(10) yes . . .
C(15) C(16) C(19) 121.4(10) yes . . .
C(17) C(16) C(19) 119.1(10) yes . . .
C(16) C(17) C(18) 121.0(10) yes . . .
C(13) C(18) C(17) 116.9(11) yes . . .
C(16) C(19) C(20) 111.4(9) yes . . .
C(16) C(19) C(24) 110.4(9) yes . . .
C(20) C(19) C(24) 107.7(8) yes . . .
C(19) C(20) C(21) 108.9(9) yes . . .
C(19) C(20) C(23) 113.7(9) yes . . .
C(21) C(20) C(23) 100.5(9) yes . . .
C(20) C(21) C(22) 102.4(10) yes . . .
O(4) C(22) C(21) 109.3(11) yes . . .
O(4) C(23) C(20) 106.0(10) yes . . .
N(2) C(24) C(19) 106.4(9) yes . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(10) O(1) C(11) C(8) -32.6(12) ? . . . .
C(11) O(1) C(10) C(9) 19.3(14) ? . . . .
C(22) O(4) C(23) C(20) -33.7(13) ? . . . .
C(23) O(4) C(22) C(21) 20.3(14) ? . . . .
O(2) N(1) C(12) C(7) 58.9(13) ? . . . .
O(3) N(1) C(12) C(7) -125.7(11) ? . . . .
O(5) N(2) C(24) C(19) -125.3(11) ? . . . .
O(6) N(2) C(24) C(19) 59.4(13) ? . . . .
Br(1) C(1) C(2) C(3) -176.6(10) ? . . . .
Br(1) C(1) C(6) C(5) 177.4(10) ? . . . .
C(2) C(1) C(6) C(5) 0.2(17) ? . . . .
C(6) C(1) C(2) C(3) 0.7(15) ? . . . .
C(1) C(2) C(3) C(4) -1.2(18) ? . . . .
C(2) C(3) C(4) C(5) 0.8(17) ? . . . .
C(2) C(3) C(4) C(7) -178.0(11) ? . . . .
C(3) C(4) C(5) C(6) 0.1(16) ? . . . .
C(3) C(4) C(7) C(8) 121.9(11) ? . . . .
C(3) C(4) C(7) C(12) -117.0(11) ? . . . .
C(5) C(4) C(7) C(8) -56.9(14) ? . . . .
C(5) C(4) C(7) C(12) 64.3(14) ? . . . .
C(7) C(4) C(5) C(6) 178.9(12) ? . . . .
C(4) C(5) C(6) C(1) -0.6(16) ? . . . .
C(4) C(7) C(8) C(9) -62.3(11) ? . . . .
C(4) C(7) C(8) C(11) -175.0(9) ? . . . .
C(4) C(7) C(12) N(1) 56.2(11) ? . . . .
C(8) C(7) C(12) N(1) 179.5(8) ? . . . .
C(12) C(7) C(8) C(9) 175.3(8) ? . . . .
C(12) C(7) C(8) C(11) 62.6(11) ? . . . .
C(7) C(8) C(9) C(10) -140.9(9) ? . . . .
C(7) C(8) C(11) O(1) 149.3(9) ? . . . .
C(9) C(8) C(11) O(1) 31.7(11) ? . . . .
C(11) C(8) C(9) C(10) -18.9(11) ? . . . .
C(8) C(9) C(10) O(1) 1.9(12) ? . . . .
Br(2) C(13) C(14) C(15) 176.6(10) ? . . . .
Br(2) C(13) C(18) C(17) -176.3(9) ? . . . .
C(14) C(13) C(18) C(17) 4(2) ? . . . .
C(18) C(13) C(14) C(15) -3(2) ? . . . .
C(13) C(14) C(15) C(16) 2(2) ? . . . .
C(14) C(15) C(16) C(17) -0.6(15) ? . . . .
C(14) C(15) C(16) C(19) 177.1(11) ? . . . .
C(15) C(16) C(17) C(18) 1.0(17) ? . . . .
C(15) C(16) C(19) C(20) -55.4(14) ? . . . .
C(15) C(16) C(19) C(24) 64.2(13) ? . . . .
C(17) C(16) C(19) C(20) 122.3(11) ? . . . .
C(17) C(16) C(19) C(24) -118.0(11) ? . . . .
C(19) C(16) C(17) C(18) -176.8(11) ? . . . .
C(16) C(17) C(18) C(13) -2.4(19) ? . . . .
C(16) C(19) C(20) C(21) -64.5(11) ? . . . .
C(16) C(19) C(20) C(23) -175.6(9) ? . . . .
C(16) C(19) C(24) N(2) 56.9(11) ? . . . .
C(20) C(19) C(24) N(2) 178.8(8) ? . . . .
C(24) C(19) C(20) C(21) 174.2(8) ? . . . .
C(24) C(19) C(20) C(23) 63.1(11) ? . . . .
C(19) C(20) C(21) C(22) -139.1(9) ? . . . .
C(19) C(20) C(23) O(4) 148.6(10) ? . . . .
C(21) C(20) C(23) O(4) 32.5(11) ? . . . .
C(23) C(20) C(21) C(22) -19.5(11) ? . . . .
C(20) C(21) C(22) O(4) 2.1(13) ? . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Br(1) O(3) 3.346(11) ? . 2_745
Br(1) C(2) 2.808(11) ? . .
Br(1) C(6) 2.852(14) ? . .
Br(2) O(5) 3.313(11) ? . 2_456
Br(2) C(14) 2.828(14) ? . .
Br(2) C(18) 2.790(11) ? . .
O(1) C(3) 3.460(14) ? . 1_455
O(1) C(8) 2.388(14) ? . .
O(1) C(9) 2.438(15) ? . .
O(1) C(23) 3.499(16) ? . 2_555
O(2) O(3) 2.166(15) ? . .
O(2) C(3) 3.548(15) ? . .
O(2) C(4) 3.345(15) ? . .
O(2) C(7) 2.877(14) ? . .
O(2) C(11) 3.590(16) ? . 1_655
O(2) C(12) 2.336(15) ? . .
O(2) C(23) 3.527(17) ? . 2_665
O(2) C(24) 3.530(15) ? . 2_665
O(3) Br(1) 3.346(11) ? . 2_755
O(3) O(2) 2.166(15) ? . .
O(3) C(4) 3.481(16) ? . .
O(3) C(7) 3.412(16) ? . .
O(3) C(9) 3.485(18) ? . 1_565
O(3) C(12) 2.291(17) ? . .
O(4) C(11) 3.475(15) ? . 2_645
O(4) C(17) 3.481(15) ? . 1_655
O(4) C(20) 2.394(15) ? . .
O(4) C(21) 2.441(16) ? . .
O(5) Br(2) 3.313(11) ? . 2_446
O(5) O(6) 2.164(15) ? . .
O(5) C(16) 3.466(16) ? . .
O(5) C(19) 3.408(16) ? . .
O(5) C(21) 3.483(18) ? . 1_545
O(5) C(24) 2.286(18) ? . .
O(6) O(5) 2.164(15) ? . .
O(6) C(11) 3.543(16) ? . 2_535
O(6) C(12) 3.561(15) ? . 2_535
O(6) C(16) 3.342(15) ? . .
O(6) C(17) 3.529(16) ? . .
O(6) C(19) 2.875(15) ? . .
O(6) C(23) 3.595(16) ? . 1_455
O(6) C(24) 2.328(15) ? . .
N(1) C(3) 3.529(16) ? . .
N(1) C(4) 2.941(16) ? . .
N(1) C(7) 2.537(15) ? . .
N(2) C(16) 2.933(16) ? . .
N(2) C(17) 3.505(16) ? . .
N(2) C(19) 2.538(15) ? . .
C(1) C(3) 2.372(16) ? . .
C(1) C(4) 2.805(16) ? . .
C(1) C(5) 2.392(17) ? . .
C(2) Br(1) 2.808(11) ? . .
C(2) C(4) 2.443(16) ? . .
C(2) C(5) 2.763(18) ? . .
C(2) C(6) 2.387(18) ? . .
C(3) O(1) 3.460(14) ? . 1_655
C(3) O(2) 3.548(15) ? . .
C(3) N(1) 3.529(16) ? . .
C(3) C(1) 2.372(16) ? . .
C(3) C(5) 2.388(17) ? . .
C(3) C(6) 2.774(17) ? . .
C(3) C(7) 2.555(15) ? . .
C(4) O(2) 3.345(15) ? . .
C(4) O(3) 3.481(16) ? . .
C(4) N(1) 2.941(16) ? . .
C(4) C(1) 2.805(16) ? . .
C(4) C(2) 2.443(16) ? . .
C(4) C(6) 2.466(17) ? . .
C(4) C(8) 2.545(15) ? . .
C(4) C(9) 3.049(17) ? . .
C(4) C(12) 2.586(18) ? . .
C(5) C(1) 2.392(17) ? . .
C(5) C(2) 2.763(18) ? . .
C(5) C(3) 2.388(17) ? . .
C(5) C(7) 2.612(16) ? . .
C(5) C(8) 3.154(16) ? . .
C(5) C(12) 3.229(18) ? . .
C(6) Br(1) 2.852(14) ? . .
C(6) C(2) 2.387(18) ? . .
C(6) C(3) 2.774(17) ? . .
C(6) C(4) 2.466(17) ? . .
C(7) O(2) 2.877(14) ? . .
C(7) O(3) 3.412(16) ? . .
C(7) N(1) 2.537(15) ? . .
C(7) C(3) 2.555(15) ? . .
C(7) C(5) 2.612(16) ? . .
C(7) C(9) 2.556(18) ? . .
C(7) C(11) 2.622(16) ? . .
C(8) O(1) 2.388(14) ? . .
C(8) C(4) 2.545(15) ? . .
C(8) C(5) 3.154(16) ? . .
C(8) C(10) 2.464(18) ? . .
C(8) C(12) 2.531(18) ? . .
C(9) O(1) 2.438(15) ? . .
C(9) O(3) 3.485(18) ? . 1_545
C(9) C(4) 3.049(17) ? . .
C(9) C(7) 2.556(18) ? . .
C(9) C(11) 2.460(19) ? . .
C(10) C(8) 2.464(18) ? . .
C(10) C(11) 2.286(19) ? . .
C(11) O(2) 3.590(16) ? . 1_455
C(11) O(4) 3.475(15) ? . 2_655
C(11) O(6) 3.543(16) ? . 2_565
C(11) C(7) 2.622(16) ? . .
C(11) C(9) 2.460(19) ? . .
C(11) C(10) 2.286(19) ? . .
C(11) C(12) 3.107(18) ? . .
C(12) O(2) 2.336(15) ? . .
C(12) O(3) 2.291(17) ? . .
C(12) O(6) 3.561(15) ? . 2_565
C(12) C(4) 2.586(18) ? . .
C(12) C(5) 3.229(18) ? . .
C(12) C(8) 2.531(18) ? . .
C(12) C(11) 3.107(18) ? . .
C(13) C(15) 2.393(18) ? . .
C(13) C(16) 2.762(17) ? . .
C(13) C(17) 2.380(17) ? . .
C(14) Br(2) 2.828(14) ? . .
C(14) C(16) 2.468(18) ? . .
C(14) C(17) 2.812(18) ? . .
C(14) C(18) 2.425(19) ? . .
C(15) C(13) 2.393(18) ? . .
C(15) C(17) 2.430(17) ? . .
C(15) C(18) 2.826(18) ? . .
C(15) C(19) 2.584(16) ? . .
C(15) C(20) 3.093(17) ? . .
C(15) C(24) 3.194(18) ? . .
C(16) O(5) 3.466(16) ? . .
C(16) O(6) 3.342(15) ? . .
C(16) N(2) 2.933(16) ? . .
C(16) C(13) 2.762(17) ? . .
C(16) C(14) 2.468(18) ? . .
C(16) C(18) 2.454(16) ? . .
C(16) C(20) 2.521(16) ? . .
C(16) C(21) 3.047(18) ? . .
C(16) C(24) 2.572(18) ? . .
C(17) O(4) 3.481(15) ? . 1_455
C(17) O(6) 3.529(16) ? . .
C(17) N(2) 3.505(16) ? . .
C(17) C(13) 2.380(17) ? . .
C(17) C(14) 2.812(18) ? . .
C(17) C(15) 2.430(17) ? . .
C(17) C(19) 2.501(15) ? . .
C(17) C(20) 3.585(16) ? . .
C(18) Br(2) 2.790(11) ? . .
C(18) C(14) 2.425(19) ? . .
C(18) C(15) 2.826(18) ? . .
C(18) C(16) 2.454(16) ? . .
C(19) O(5) 3.408(16) ? . .
C(19) O(6) 2.875(15) ? . .
C(19) N(2) 2.538(15) ? . .
C(19) C(15) 2.584(16) ? . .
C(19) C(17) 2.501(15) ? . .
C(19) C(21) 2.559(19) ? . .
C(19) C(23) 2.626(16) ? . .
C(20) O(4) 2.394(15) ? . .
C(20) C(15) 3.093(17) ? . .
C(20) C(16) 2.521(16) ? . .
C(20) C(17) 3.585(16) ? . .
C(20) C(22) 2.479(19) ? . .
C(20) C(24) 2.530(19) ? . .
C(21) O(4) 2.441(16) ? . .
C(21) O(5) 3.483(18) ? . 1_565
C(21) C(16) 3.047(18) ? . .
C(21) C(19) 2.559(19) ? . .
C(21) C(23) 2.48(2) ? . .
C(22) C(20) 2.479(19) ? . .
C(22) C(23) 2.31(2) ? . .
C(23) O(1) 3.499(16) ? . 2_545
C(23) O(2) 3.527(17) ? . 2_635
C(23) O(6) 3.595(16) ? . 1_655
C(23) C(19) 2.626(16) ? . .
C(23) C(21) 2.48(2) ? . .
C(23) C(22) 2.31(2) ? . .
C(23) C(24) 3.092(19) ? . .
C(24) O(2) 3.530(15) ? . 2_635
C(24) O(5) 2.286(18) ? . .
C(24) O(6) 2.328(15) ? . .
C(24) C(15) 3.194(18) ? . .
C(24) C(16) 2.572(18) ? . .
C(24) C(20) 2.530(19) ? . .
C(24) C(23) 3.092(19) ? . .


#==============================================================================

# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================

#     End of CIF

#==============================================================================

