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

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1448688'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H73 Br N3 Na O10'
_chemical_formula_sum            'C50 H73 Br N3 Na O10'
_chemical_formula_weight         979.01

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'
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'
Na Na 0.1353 0.1239 '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'
H H 0.0000 0.0000 '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 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   14.7059(3)
_cell_length_b                   18.0236(4)
_cell_length_c                   19.3772(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5135.99(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      64.96

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7569
_exptl_absorpt_correction_T_max  0.8276
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX-Duo CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18533
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         64.95
_reflns_number_total             7728
_reflns_number_gt                7471
_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)+(0.0736P)²+0.5354P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_number_reflns         7728
_refine_ls_number_parameters     681
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1185
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.096
_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
Na1 Na 1.38682(7) 0.31055(7) 0.19880(5) 0.0754(3) Uani 1 1 d . . .
N1 N 1.20664(15) 0.56230(13) 0.20567(11) 0.0674(5) Uani 1 1 d . . .
C1 C 1.30648(19) 0.22337(18) 0.30971(14) 0.0726(7) Uani 1 1 d . . .
O2 O 1.39016(15) 0.21449(18) 0.31025(17) 0.1113(8) Uani 1 1 d . . .
C2 C 1.24776(19) 0.18004(17) 0.36087(12) 0.0699(6) Uani 1 1 d . . .
H2 H 1.1867 0.2008 0.3533 0.084 Uiso 1 1 d R . .
N2 N 1.2050(2) 0.58802(17) 0.26984(13) 0.0945(8) Uani 1 1 d . . .
C3 C 1.2790(3) 0.1976(2) 0.43528(16) 0.1007(11) Uani 1 1 d . . .
H3A H 1.2439 0.1605 0.4670 0.121 Uiso 1 1 d R . .
H3B H 1.3444 0.1834 0.4416 0.121 Uiso 1 1 d R . .
O3 O 1.24757(11) 0.08159(10) 0.27381(8) 0.0648(4) Uani 1 1 d . . .
N3 N 1.1601(2) 0.65050(17) 0.26829(13) 0.0968(9) Uani 1 1 d . A .
C4 C 1.2689(4) 0.2766(3) 0.45284(19) 0.1168(14) Uani 1 1 d . . .
H4A H 1.2918 0.2852 0.4985 0.175 Uiso 1 1 calc R . .
H4B H 1.2057 0.2901 0.4510 0.175 Uiso 1 1 calc R . .
H4C H 1.3025 0.3062 0.4204 0.175 Uiso 1 1 calc R . .
O4 O 1.18584(13) 0.22246(10) 0.15269(9) 0.0687(4) Uani 1 1 d . . .
H4O H 1.2123 0.2414 0.1883 0.082 Uiso 1 1 d R . .
C5 C 1.25364(19) 0.09711(17) 0.34615(13) 0.0702(7) Uani 1 1 d . . .
H5 H 1.3086 0.0858 0.3561 0.084 Uiso 1 1 d R . .
O5 O 1.38404(14) 0.23595(12) 0.09633(9) 0.0730(5) Uani 1 1 d . . .
C6 C 1.1860(2) 0.0489(2) 0.38534(15) 0.0851(8) Uani 1 1 d . . .
H6B H 1.2039 -0.0120 0.3833 0.102 Uiso 1 1 d R . .
H6A H 1.1884 0.0731 0.4276 0.102 Uiso 1 1 d R . .
O6 O 1.29555(10) 0.37579(8) 0.02847(7) 0.0527(3) Uani 1 1 d . . .
C7 C 1.0906(2) 0.0553(2) 0.35529(17) 0.0849(8) Uani 1 1 d . . .
H7B H 1.0523 0.0264 0.3802 0.102 Uiso 1 1 d R . .
H7A H 1.0726 0.0992 0.3638 0.102 Uiso 1 1 d R . .
O7 O 1.29837(11) 0.49515(9) 0.06925(8) 0.0599(4) Uani 1 1 d . . .
C8 C 1.0897(2) 0.04061(18) 0.27815(16) 0.0786(7) Uani 1 1 d . . .
H8 H 1.0247 0.0623 0.2625 0.094 Uiso 1 1 d R . .
O8 O 1.38843(10) 0.43854(9) 0.15423(9) 0.0608(4) Uani 1 1 d . . .
C9 C 1.15906(17) 0.09404(15) 0.24512(13) 0.0622(6) Uani 1 1 d . . .
H9 H 1.1483 0.1439 0.2569 0.075 Uiso 1 1 d R . .
O9 O 1.53280(12) 0.36589(13) 0.21373(10) 0.0776(5) Uani 1 1 d . . .
C10 C 1.1063(3) -0.0405(2) 0.2621(2) 0.1037(11) Uani 1 1 d . . .
H10A H 1.1036 -0.0480 0.2131 0.156 Uiso 1 1 calc R . .
H10B H 1.0606 -0.0702 0.2842 0.156 Uiso 1 1 calc R . .
H10C H 1.1652 -0.0546 0.2788 0.156 Uiso 1 1 calc R . .
O10 O 1.45041(15) 0.35630(19) 0.34184(14) 0.1043(8) Uani 1 1 d . B .
H10O H 1.4409 0.3230 0.3697 0.125 Uiso 1 1 calc R . .
C11 C 1.1719(2) 0.08893(15) 0.16714(13) 0.0666(6) Uani 1 1 d . . .
H11 H 1.2010 0.0498 0.1584 0.080 Uiso 1 1 d R . .
C12 C 1.0806(3) 0.0886(2) 0.12868(17) 0.0940(10) Uani 1 1 d . . .
H12A H 1.0915 0.0867 0.0799 0.141 Uiso 1 1 calc R . .
H12B H 1.0474 0.1329 0.1397 0.141 Uiso 1 1 calc R . .
H12C H 1.0459 0.0460 0.1424 0.141 Uiso 1 1 calc R . .
C13 C 1.23264(18) 0.15391(13) 0.14373(11) 0.0592(5) Uani 1 1 d U . .
H13 H 1.2832 0.1547 0.1724 0.071 Uiso 1 1 d R . .
C14 C 1.2622(2) 0.15259(14) 0.06861(12) 0.0655(6) Uani 1 1 d U . .
H14 H 1.2059 0.1572 0.0398 0.079 Uiso 1 1 d R . .
C15 C 1.3101(4) 0.08111(17) 0.04656(17) 0.1022(12) Uani 1 1 d U . .
H15A H 1.3305 0.0858 -0.0003 0.153 Uiso 1 1 calc R . .
H15B H 1.2685 0.0402 0.0500 0.153 Uiso 1 1 calc R . .
H15C H 1.3614 0.0724 0.0761 0.153 Uiso 1 1 calc R . .
C16 C 1.32750(18) 0.21582(14) 0.05458(11) 0.0591(5) Uani 1 1 d U . .
C17 C 1.31858(17) 0.25358(13) -0.01538(10) 0.0576(5) Uani 1 1 d . . .
H17 H 1.2909 0.2194 -0.0433 0.069 Uiso 1 1 d R . .
C18 C 1.40975(19) 0.27786(16) -0.04677(14) 0.0698(6) Uani 1 1 d . . .
H18B H 1.4013 0.3081 -0.0844 0.084 Uiso 1 1 d R . .
H18A H 1.4370 0.3009 -0.0157 0.084 Uiso 1 1 d R . .
C19 C 1.4664(3) 0.2136(2) -0.0702(2) 0.0968(10) Uani 1 1 d . . .
H19A H 1.5241 0.2313 -0.0864 0.145 Uiso 1 1 calc R . .
H19B H 1.4357 0.1881 -0.1070 0.145 Uiso 1 1 calc R . .
H19C H 1.4756 0.1801 -0.0324 0.145 Uiso 1 1 calc R . .
C20 C 1.24958(16) 0.31689(12) -0.00637(10) 0.0532(5) Uani 1 1 d U . .
H20 H 1.2030 0.2979 0.0246 0.064 Uiso 1 1 d R . .
C21 C 1.2068(2) 0.34238(16) -0.07482(12) 0.0688(6) Uani 1 1 d U . .
H21 H 1.2497 0.3491 -0.1013 0.083 Uiso 1 1 d R . .
C22 C 1.15031(19) 0.40990(16) -0.06223(13) 0.0682(6) Uani 1 1 d U . .
H22A H 1.1300 0.4330 -0.0973 0.082 Uiso 1 1 d R . .
H22B H 1.0915 0.3954 -0.0376 0.082 Uiso 1 1 d R . .
C23 C 1.1987(2) 0.47021(14) -0.02154(13) 0.0684(6) Uani 1 1 d U . .
H23 H 1.2412 0.4806 -0.0459 0.082 Uiso 1 1 d R . .
C24 C 1.24023(15) 0.43871(12) 0.04509(11) 0.0531(5) Uani 1 1 d U . .
C25 C 1.1516(3) 0.2832(2) -0.1088(2) 0.1114(13) Uani 1 1 d U . .
H25A H 1.1132 0.3051 -0.1433 0.167 Uiso 1 1 calc R . .
H25B H 1.1147 0.2587 -0.0748 0.167 Uiso 1 1 calc R . .
H25C H 1.1914 0.2477 -0.1301 0.167 Uiso 1 1 calc R . .
C26 C 1.1392(3) 0.53688(18) -0.0108(2) 0.1034(12) Uani 1 1 d U . .
H26A H 1.1737 0.5755 0.0111 0.155 Uiso 1 1 calc R . .
H26B H 1.0886 0.5236 0.0180 0.155 Uiso 1 1 calc R . .
H26C H 1.1171 0.5541 -0.0546 0.155 Uiso 1 1 calc R . .
C27 C 1.17126(15) 0.41738(12) 0.09888(12) 0.0553(5) Uani 1 1 d . . .
H27 H 1.1249 0.3878 0.0835 0.066 Uiso 1 1 d R . .
C28 C 1.17472(17) 0.43969(14) 0.16291(13) 0.0632(6) Uani 1 1 d . . .
H28 H 1.1234 0.4215 0.1933 0.076 Uiso 1 1 d R . .
C29 C 1.24735(19) 0.48931(15) 0.18980(13) 0.0652(6) Uani 1 1 d . . .
H29 H 1.2754 0.4705 0.2332 0.078 Uiso 1 1 d R . .
C30 C 1.32790(16) 0.49697(13) 0.13907(13) 0.0610(5) Uani 1 1 d . . .
C31 C 1.1612(2) 0.60824(18) 0.16387(15) 0.0821(8) Uani 1 1 d . A .
H31 H 1.1564 0.5973 0.1200 0.099 Uiso 1 1 d R . .
C32 C 1.13338(17) 0.66638(16) 0.20401(14) 0.0689(6) Uani 1 1 d D . .
C33A C 1.0752(7) 0.7247(6) 0.1919(6) 0.068(2) Uani 0.444(5) 1 d PDU A 1
C34A C 1.0765(6) 0.7578(6) 0.1282(6) 0.095(2) Uani 0.444(5) 1 d PDU A 1
H34A H 1.1163 0.7396 0.0950 0.114 Uiso 0.444(5) 1 calc PR A 1
C35A C 1.0209(7) 0.8173(6) 0.1113(5) 0.093(2) Uani 0.444(5) 1 d PDU A 1
H35A H 1.0231 0.8390 0.0679 0.112 Uiso 0.444(5) 1 calc PR A 1
C36A C 0.9630(5) 0.8426(4) 0.1608(5) 0.073(2) Uani 0.444(5) 1 d PDU A 1
C37A C 0.9603(6) 0.8096(4) 0.2237(4) 0.0734(17) Uani 0.444(5) 1 d PDU A 1
H37A H 0.9194 0.8265 0.2567 0.088 Uiso 0.444(5) 1 calc PR A 1
C38A C 1.0154(6) 0.7529(5) 0.2388(4) 0.0647(17) Uani 0.444(5) 1 d PDU A 1
H38A H 1.0130 0.7321 0.2826 0.078 Uiso 0.444(5) 1 calc PR A 1
Br1 Br 0.88718(11) 0.92508(9) 0.14075(14) 0.1047(6) Uani 0.444(5) 1 d PDU A 1
C33B C 1.0801(5) 0.7334(5) 0.1784(4) 0.0654(18) Uani 0.556(5) 1 d PDU A 2
C34B C 1.1051(5) 0.7730(5) 0.1201(4) 0.0882(18) Uani 0.556(5) 1 d PDU A 2
H34B H 1.1581 0.7599 0.0969 0.106 Uiso 0.556(5) 1 calc PR A 2
C35B C 1.0548(5) 0.8303(4) 0.0959(4) 0.0973(19) Uani 0.556(5) 1 d PDU A 2
H35B H 1.0729 0.8563 0.0569 0.117 Uiso 0.556(5) 1 calc PR A 2
C36B C 0.9769(5) 0.8490(4) 0.1301(4) 0.0826(18) Uani 0.556(5) 1 d PDU A 2
C37B C 0.9482(5) 0.8132(4) 0.1885(5) 0.0826(19) Uani 0.556(5) 1 d PDU A 2
H37B H 0.8949 0.8273 0.2108 0.099 Uiso 0.556(5) 1 calc PR A 2
C38B C 1.0012(5) 0.7551(4) 0.2134(4) 0.0739(17) Uani 0.556(5) 1 d PDU A 2
H38B H 0.9841 0.7305 0.2535 0.089 Uiso 0.556(5) 1 calc PR A 2
Br2 Br 0.90392(12) 0.92904(7) 0.0952(3) 0.1499(13) Uani 0.556(5) 1 d PDU A 2
C39 C 1.3828(2) 0.56837(17) 0.14695(19) 0.0810(8) Uani 1 1 d . . .
H39B H 1.3552 0.6119 0.1196 0.097 Uiso 1 1 d R . .
H39A H 1.3846 0.5806 0.1982 0.097 Uiso 1 1 d R . .
C40 C 1.4768(2) 0.54530(19) 0.1235(2) 0.0886(9) Uani 1 1 d . . .
H40A H 1.4841 0.5444 0.0676 0.106 Uiso 1 1 d R . .
H40B H 1.5271 0.5765 0.1370 0.106 Uiso 1 1 d R . .
C41 C 1.48299(17) 0.46159(16) 0.13979(16) 0.0718(7) Uani 1 1 d . . .
C42 C 1.5171(2) 0.4178(2) 0.07831(16) 0.0828(8) Uani 1 1 d . . .
H42A H 1.5771 0.4343 0.0663 0.124 Uiso 1 1 calc R . .
H42B H 1.4770 0.4253 0.0399 0.124 Uiso 1 1 calc R . .
H42C H 1.5189 0.3660 0.0898 0.124 Uiso 1 1 calc R . .
C43 C 1.53772(17) 0.44462(19) 0.20442(16) 0.0781(8) Uani 1 1 d U B .
H43 H 1.6048 0.4497 0.1950 0.094 Uiso 1 1 d R . .
C48 C 1.6848(2) 0.3445(3) 0.2622(2) 0.1276(17) Uani 1 1 d U . .
H48A H 1.7161 0.3119 0.2933 0.191 Uiso 1 1 calc R . .
H48B H 1.7019 0.3949 0.2717 0.191 Uiso 1 1 calc R . .
H48C H 1.7006 0.3323 0.2156 0.191 Uiso 1 1 calc R . .
C47 C 1.5823(2) 0.3358(3) 0.27201(18) 0.0970(10) Uani 1 1 d DU B .
H47 H 1.5692 0.2825 0.2741 0.116 Uiso 1 1 calc RD . .
C46 C 1.5454(2) 0.3709(3) 0.33846(18) 0.0978(9) Uani 1 1 d DU . .
C45 C 1.5536(2) 0.4547(3) 0.33328(18) 0.1010(9) Uani 1 1 d U B .
H45B H 1.6189 0.4717 0.3231 0.121 Uiso 1 1 d R . .
H45A H 1.5276 0.4846 0.3754 0.121 Uiso 1 1 d R . .
C44 C 1.5068(2) 0.4843(2) 0.26994(18) 0.0916(8) Uani 1 1 d U . .
H44A H 1.4436 0.4674 0.2793 0.110 Uiso 1 1 d R B .
H44B H 1.5168 0.5426 0.2630 0.110 Uiso 1 1 d R . .
O1 O 1.26799(15) 0.26775(12) 0.26894(10) 0.0774(5) Uani 1 1 d . . .
C49A C 1.5863(14) 0.3228(11) 0.4010(7) 0.110(3) Uani 0.366(10) 1 d PDU B 1
H49A H 1.5790 0.2709 0.3893 0.133 Uiso 0.366(10) 1 calc PR B 1
H49B H 1.6511 0.3326 0.4031 0.133 Uiso 0.366(10) 1 calc PR B 1
C50A C 1.5485(8) 0.3340(9) 0.4713(5) 0.117(4) Uani 0.366(10) 1 d PDU B 1
H50A H 1.5823 0.3047 0.5038 0.176 Uiso 0.366(10) 1 calc PR B 1
H50B H 1.4859 0.3190 0.4720 0.176 Uiso 0.366(10) 1 calc PR B 1
H50C H 1.5530 0.3854 0.4836 0.176 Uiso 0.366(10) 1 calc PR B 1
C49B C 1.5962(8) 0.3509(6) 0.4048(5) 0.117(3) Uani 0.634(10) 1 d PDU B 2
H49C H 1.6595 0.3655 0.4012 0.141 Uiso 0.634(10) 1 calc PR B 2
H49D H 1.5694 0.3764 0.4439 0.141 Uiso 0.634(10) 1 calc PR B 2
C50B C 1.5889(7) 0.2699(6) 0.4139(5) 0.147(3) Uani 0.634(10) 1 d PDU B 2
H50E H 1.6045 0.2571 0.4605 0.221 Uiso 0.634(10) 1 calc PR B 2
H50F H 1.6298 0.2455 0.3827 0.221 Uiso 0.634(10) 1 calc PR B 2
H50G H 1.5277 0.2544 0.4045 0.221 Uiso 0.634(10) 1 calc PR B 2


_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
Na1 O1 2.344(2) . ?
Na1 O9 2.385(2) . ?
Na1 O5 2.398(2) . ?
Na1 O8 2.463(2) . ?
Na1 O2 2.768(4) . ?
Na1 C1 2.913(3) . ?
N1 N2 1.327(3) . ?
N1 C31 1.337(4) . ?
N1 C29 1.478(4) . ?
C1 O2 1.241(4) . ?
C1 O1 1.259(4) . ?
C1 C2 1.529(4) . ?
C2 C5 1.524(4) . ?
C2 C3 1.546(4) . ?
C2 H2 0.9833 . ?
N2 N3 1.306(4) . ?
C3 C4 1.473(6) . ?
C3 H3A 1.0441 . ?
C3 H3B 1.0027 . ?
O3 C5 1.432(3) . ?
O3 C9 1.433(3) . ?
N3 C32 1.337(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O4 C13 1.425(3) . ?
O4 H4O 0.8626 . ?
C5 C6 1.523(4) . ?
C5 H5 0.8552 . ?
O5 C16 1.216(3) . ?
C6 C7 1.524(5) . ?
C6 H6B 1.1297 . ?
C6 H6A 0.9275 . ?
O6 C20 1.428(3) . ?
O6 C24 1.432(3) . ?
C7 C8 1.518(5) . ?
C7 H7B 0.9054 . ?
C7 H7A 0.8502 . ?
O7 C24 1.409(3) . ?
O7 C30 1.421(3) . ?
C8 C10 1.514(5) . ?
C8 C9 1.542(4) . ?
C8 H8 1.0756 . ?
O8 C30 1.410(3) . ?
O8 C41 1.478(3) . ?
C9 C11 1.525(4) . ?
C9 H9 0.9406 . ?
O9 C43 1.432(4) . ?
O9 C47 1.449(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O10 C46 1.423(4) . ?
O10 H10O 0.8200 . ?
C11 C12 1.535(4) . ?
C11 C13 1.542(4) . ?
C11 H11 0.8420 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.519(3) . ?
C13 H13 0.9284 . ?
C14 C16 1.515(4) . ?
C14 C15 1.529(4) . ?
C14 H14 1.0022 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.523(3) . ?
C17 C18 1.536(4) . ?
C17 C20 1.537(3) . ?
C17 H17 0.9155 . ?
C18 C19 1.498(4) . ?
C18 H18B 0.9197 . ?
C18 H18A 0.8348 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.538(3) . ?
C20 H20 0.9723 . ?
C21 C25 1.493(5) . ?
C21 C22 1.493(4) . ?
C21 H21 0.8229 . ?
C22 C23 1.520(4) . ?
C22 H22A 0.8516 . ?
C22 H22B 1.0220 . ?
C23 C26 1.501(5) . ?
C23 C24 1.537(3) . ?
C23 H23 0.8047 . ?
C24 C27 1.504(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.305(4) . ?
C27 H27 0.9156 . ?
C28 C29 1.487(4) . ?
C28 H28 1.0119 . ?
C29 C30 1.546(3) . ?
C29 H29 0.9966 . ?
C30 C39 1.526(4) . ?
C31 C32 1.368(4) . ?
C31 H31 0.8751 . ?
C32 C33A 1.376(14) . ?
C32 C33B 1.522(11) . ?
C33A C38A 1.362(11) . ?
C33A C34A 1.371(11) . ?
C34A C35A 1.388(11) . ?
C34A H34A 0.9300 . ?
C35A C36A 1.361(11) . ?
C35A H35A 0.9300 . ?
C36A C37A 1.356(10) . ?
C36A Br1 1.898(9) . ?
C37A C38A 1.336(10) . ?
C37A H37A 0.9300 . ?
C38A H38A 0.9300 . ?
C33B C34B 1.386(9) . ?
C33B C38B 1.400(9) . ?
C34B C35B 1.353(9) . ?
C34B H34B 0.9300 . ?
C35B C36B 1.366(9) . ?
C35B H35B 0.9300 . ?
C36B C37B 1.368(10) . ?
C36B Br2 1.921(7) . ?
C37B C38B 1.393(10) . ?
C37B H37B 0.9300 . ?
C38B H38B 0.9300 . ?
C39 C40 1.514(5) . ?
C39 H39B 1.0300 . ?
C39 H39A 1.0179 . ?
C40 C41 1.544(5) . ?
C40 H40A 1.0873 . ?
C40 H40B 0.9667 . ?
C41 C42 1.515(4) . ?
C41 C43 1.520(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.526(4) . ?
C43 H43 1.0074 . ?
C48 C47 1.527(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 C46 1.534(5) . ?
C47 H47 0.9800 . ?
C46 C45 1.519(6) . ?
C46 C49B 1.529(9) . ?
C46 C49A 1.606(14) . ?
C45 C44 1.505(6) . ?
C45 H45B 1.0275 . ?
C45 H45A 1.0494 . ?
C44 H44A 0.9955 . ?
C44 H44B 1.0702 . ?
C49A C50A 1.486(18) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C49B C50B 1.475(14) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C50B H50G 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
_geom_angle_publ_flag
O1 Na1 O9 137.59(8) . . ?
O1 Na1 O5 106.42(8) . . ?
O9 Na1 O5 110.50(8) . . ?
O1 Na1 O8 121.24(8) . . ?
O9 Na1 O8 69.03(7) . . ?
O5 Na1 O8 103.59(7) . . ?
O1 Na1 O2 49.85(8) . . ?
O9 Na1 O2 98.68(8) . . ?
O5 Na1 O2 107.19(9) . . ?
O8 Na1 O2 149.21(9) . . ?
O1 Na1 C1 24.82(8) . . ?
O9 Na1 C1 120.09(9) . . ?
O5 Na1 C1 107.55(8) . . ?
O8 Na1 C1 140.16(9) . . ?
O2 Na1 C1 25.07(8) . . ?
N2 N1 C31 110.0(2) . . ?
N2 N1 C29 120.9(2) . . ?
C31 N1 C29 128.9(2) . . ?
O2 C1 O1 122.2(3) . . ?
O2 C1 C2 119.3(3) . . ?
O1 C1 C2 118.5(2) . . ?
O2 C1 Na1 70.9(2) . . ?
O1 C1 Na1 51.42(14) . . ?
C2 C1 Na1 169.4(2) . . ?
C1 O2 Na1 84.0(2) . . ?
C5 C2 C1 110.3(2) . . ?
C5 C2 C3 111.0(2) . . ?
C1 C2 C3 109.4(3) . . ?
C5 C2 H2 113.4 . . ?
C1 C2 H2 103.0 . . ?
C3 C2 H2 109.4 . . ?
N3 N2 N1 106.8(3) . . ?
C4 C3 C2 112.5(3) . . ?
C4 C3 H3A 115.7 . . ?
C2 C3 H3A 105.7 . . ?
C4 C3 H3B 108.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 103.9 . . ?
C5 O3 C9 113.94(19) . . ?
N2 N3 C32 110.8(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 O4 H4O 102.8 . . ?
O3 C5 C6 109.6(3) . . ?
O3 C5 C2 111.78(19) . . ?
C6 C5 C2 115.4(2) . . ?
O3 C5 H5 103.5 . . ?
C6 C5 H5 111.7 . . ?
C2 C5 H5 104.2 . . ?
C16 O5 Na1 136.89(18) . . ?
C5 C6 C7 111.6(2) . . ?
C5 C6 H6B 112.6 . . ?
C7 C6 H6B 105.9 . . ?
C5 C6 H6A 98.5 . . ?
C7 C6 H6A 109.7 . . ?
H6B C6 H6A 118.6 . . ?
C20 O6 C24 115.21(16) . . ?
C8 C7 C6 111.8(3) . . ?
C8 C7 H7B 114.8 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7A 110.5 . . ?
C6 C7 H7A 106.3 . . ?
H7B C7 H7A 103.8 . . ?
C24 O7 C30 121.23(17) . . ?
C10 C8 C7 111.7(3) . . ?
C10 C8 C9 114.2(3) . . ?
C7 C8 C9 107.1(3) . . ?
C10 C8 H8 115.9 . . ?
C7 C8 H8 102.8 . . ?
C9 C8 H8 104.1 . . ?
C30 O8 C41 110.16(19) . . ?
C30 O8 Na1 140.04(13) . . ?
C41 O8 Na1 109.79(15) . . ?
O3 C9 C11 105.2(2) . . ?
O3 C9 C8 110.0(2) . . ?
C11 C9 C8 117.1(2) . . ?
O3 C9 H9 102.1 . . ?
C11 C9 H9 108.5 . . ?
C8 C9 H9 112.6 . . ?
C43 O9 C47 116.4(2) . . ?
C43 O9 Na1 116.40(15) . . ?
C47 O9 Na1 113.0(2) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C46 O10 H10O 109.5 . . ?
C9 C11 C12 111.9(2) . . ?
C9 C11 C13 108.5(2) . . ?
C12 C11 C13 111.5(2) . . ?
C9 C11 H11 108.2 . . ?
C12 C11 H11 110.1 . . ?
C13 C11 H11 106.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C14 105.58(18) . . ?
O4 C13 C11 110.0(2) . . ?
C14 C13 C11 115.8(2) . . ?
O4 C13 H13 107.5 . . ?
C14 C13 H13 110.1 . . ?
C11 C13 H13 107.5 . . ?
C16 C14 C13 110.0(2) . . ?
C16 C14 C15 107.0(3) . . ?
C13 C14 C15 114.4(2) . . ?
C16 C14 H14 111.2 . . ?
C13 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 C14 122.6(2) . . ?
O5 C16 C17 121.2(2) . . ?
C14 C16 C17 116.2(2) . . ?
C16 C17 C18 113.9(2) . . ?
C16 C17 C20 106.71(17) . . ?
C18 C17 C20 114.2(2) . . ?
C16 C17 H17 105.3 . . ?
C18 C17 H17 110.3 . . ?
C20 C17 H17 105.8 . . ?
C19 C18 C17 112.7(3) . . ?
C19 C18 H18B 107.0 . . ?
C17 C18 H18B 111.4 . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18A 106.0 . . ?
H18B C18 H18A 110.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 C17 107.04(18) . . ?
O6 C20 C21 112.29(19) . . ?
C17 C20 C21 113.20(18) . . ?
O6 C20 H20 107.6 . . ?
C17 C20 H20 105.9 . . ?
C21 C20 H20 110.4 . . ?
C25 C21 C22 110.6(3) . . ?
C25 C21 C20 112.9(3) . . ?
C22 C21 C20 109.27(19) . . ?
C25 C21 H21 104.3 . . ?
C22 C21 H21 114.2 . . ?
C20 C21 H21 105.5 . . ?
C21 C22 C23 114.0(2) . . ?
C21 C22 H22A 117.6 . . ?
C23 C22 H22A 103.2 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 101.7 . . ?
C26 C23 C22 111.8(3) . . ?
C26 C23 C24 114.2(2) . . ?
C22 C23 C24 111.0(2) . . ?
C26 C23 H23 110.3 . . ?
C22 C23 H23 103.1 . . ?
C24 C23 H23 105.6 . . ?
O7 C24 O6 107.56(17) . . ?
O7 C24 C27 111.32(18) . . ?
O6 C24 C27 109.65(17) . . ?
O7 C24 C23 104.70(17) . . ?
O6 C24 C23 109.22(18) . . ?
C27 C24 C23 114.1(2) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 123.6(2) . . ?
C28 C27 H27 121.2 . . ?
C24 C27 H27 115.2 . . ?
C27 C28 C29 123.1(2) . . ?
C27 C28 H28 115.1 . . ?
C29 C28 H28 121.8 . . ?
N1 C29 C28 108.5(2) . . ?
N1 C29 C30 111.3(2) . . ?
C28 C29 C30 112.42(19) . . ?
N1 C29 H29 107.1 . . ?
C28 C29 H29 112.9 . . ?
C30 C29 H29 104.5 . . ?
O8 C30 O7 111.96(18) . . ?
O8 C30 C39 106.0(2) . . ?
O7 C30 C39 106.0(2) . . ?
O8 C30 C29 106.5(2) . . ?
O7 C30 C29 111.66(19) . . ?
C39 C30 C29 114.6(2) . . ?
N1 C31 C32 106.2(2) . . ?
N1 C31 H31 119.3 . . ?
C32 C31 H31 134.5 . . ?
N3 C32 C31 106.1(3) . . ?
N3 C32 C33A 120.3(5) . . ?
C31 C32 C33A 132.4(5) . . ?
N3 C32 C33B 128.6(3) . . ?
C31 C32 C33B 125.2(3) . . ?
C38A C33A C34A 116.5(10) . . ?
C38A C33A C32 125.0(10) . . ?
C34A C33A C32 118.5(9) . . ?
C33A C34A C35A 122.7(9) . . ?
C33A C34A H34A 118.7 . . ?
C35A C34A H34A 118.7 . . ?
C36A C35A C34A 117.5(8) . . ?
C36A C35A H35A 121.2 . . ?
C34A C35A H35A 121.2 . . ?
C37A C36A C35A 120.2(8) . . ?
C37A C36A Br1 120.7(6) . . ?
C35A C36A Br1 119.1(8) . . ?
C38A C37A C36A 120.9(7) . . ?
C38A C37A H37A 119.5 . . ?
C36A C37A H37A 119.5 . . ?
C37A C38A C33A 122.1(9) . . ?
C37A C38A H38A 119.0 . . ?
C33A C38A H38A 119.0 . . ?
C34B C33B C38B 118.0(8) . . ?
C34B C33B C32 122.5(7) . . ?
C38B C33B C32 119.4(7) . . ?
C35B C34B C33B 122.0(7) . . ?
C35B C34B H34B 119.0 . . ?
C33B C34B H34B 119.0 . . ?
C34B C35B C36B 118.6(7) . . ?
C34B C35B H35B 120.7 . . ?
C36B C35B H35B 120.7 . . ?
C35B C36B C37B 122.9(7) . . ?
C35B C36B Br2 118.9(6) . . ?
C37B C36B Br2 118.2(6) . . ?
C36B C37B C38B 117.9(7) . . ?
C36B C37B H37B 121.1 . . ?
C38B C37B H37B 121.1 . . ?
C37B C38B C33B 120.5(7) . . ?
C37B C38B H38B 119.8 . . ?
C33B C38B H38B 119.8 . . ?
C40 C39 C30 102.8(2) . . ?
C40 C39 H39B 114.4 . . ?
C30 C39 H39B 112.5 . . ?
C40 C39 H39A 109.2 . . ?
C30 C39 H39A 107.1 . . ?
H39B C39 H39A 110.4 . . ?
C39 C40 C41 105.1(2) . . ?
C39 C40 H40A 113.2 . . ?
C41 C40 H40A 100.6 . . ?
C39 C40 H40B 117.3 . . ?
C41 C40 H40B 117.9 . . ?
H40A C40 H40B 101.7 . . ?
O8 C41 C42 108.3(2) . . ?
O8 C41 C43 106.6(2) . . ?
C42 C41 C43 111.6(3) . . ?
O8 C41 C40 104.9(2) . . ?
C42 C41 C40 111.6(3) . . ?
C43 C41 C40 113.4(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 C43 C41 106.0(2) . . ?
O9 C43 C44 110.1(3) . . ?
C41 C43 C44 115.7(3) . . ?
O9 C43 H43 99.4 . . ?
C41 C43 H43 110.5 . . ?
C44 C43 H43 113.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O9 C47 C48 111.1(4) . . ?
O9 C47 C46 108.8(3) . . ?
C48 C47 C46 114.2(3) . . ?
O9 C47 H47 107.5 . . ?
C48 C47 H47 107.5 . . ?
C46 C47 H47 107.5 . . ?
O10 C46 C45 105.3(3) . . ?
O10 C46 C49B 113.4(6) . . ?
C45 C46 C49B 104.5(5) . . ?
O10 C46 C47 108.0(3) . . ?
C45 C46 C47 109.1(4) . . ?
C49B C46 C47 115.8(6) . . ?
O10 C46 C49A 103.5(8) . . ?
C45 C46 C49A 123.8(7) . . ?
C47 C46 C49A 106.2(7) . . ?
C44 C45 C46 111.7(3) . . ?
C44 C45 H45B 99.5 . . ?
C46 C45 H45B 112.6 . . ?
C44 C45 H45A 106.6 . . ?
C46 C45 H45A 115.5 . . ?
H45B C45 H45A 109.7 . . ?
C45 C44 C43 112.1(3) . . ?
C45 C44 H44A 99.8 . . ?
C43 C44 H44A 106.7 . . ?
C45 C44 H44B 112.9 . . ?
C43 C44 H44B 108.3 . . ?
H44A C44 H44B 116.8 . . ?
C1 O1 Na1 103.75(18) . . ?
C50A C49A C46 118.6(13) . . ?
C50A C49A H49A 107.7 . . ?
C46 C49A H49A 107.7 . . ?
C50A C49A H49B 107.7 . . ?
C46 C49A H49B 107.7 . . ?
H49A C49A H49B 107.1 . . ?
C50B C49B C46 107.4(7) . . ?
C50B C49B H49C 110.2 . . ?
C46 C49B H49C 110.2 . . ?
C50B C49B H49D 110.2 . . ?
C46 C49B H49D 110.2 . . ?
H49C C49B H49D 108.5 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C50B H50G 109.5 . . ?
H50E C50B H50G 109.5 . . ?
H50F C50B H50G 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
O1 Na1 C1 O2 -175.5(3) . . . . ?
O9 Na1 C1 O2 -34.2(2) . . . . ?
O5 Na1 C1 O2 93.2(2) . . . . ?
O8 Na1 C1 O2 -127.0(2) . . . . ?
O9 Na1 C1 O1 141.27(17) . . . . ?
O5 Na1 C1 O1 -91.31(18) . . . . ?
O8 Na1 C1 O1 48.5(2) . . . . ?
O2 Na1 C1 O1 175.5(3) . . . . ?
O1 Na1 C1 C2 19.7(11) . . . . ?
O9 Na1 C1 C2 161.0(11) . . . . ?
O5 Na1 C1 C2 -71.6(11) . . . . ?
O8 Na1 C1 C2 68.2(12) . . . . ?
O2 Na1 C1 C2 -164.7(13) . . . . ?
O1 C1 O2 Na1 -4.2(3) . . . . ?
C2 C1 O2 Na1 176.8(3) . . . . ?
O1 Na1 O2 C1 2.47(17) . . . . ?
O9 Na1 O2 C1 150.5(2) . . . . ?
O5 Na1 O2 C1 -94.8(2) . . . . ?
O8 Na1 O2 C1 87.3(2) . . . . ?
O2 C1 C2 C5 -64.6(3) . . . . ?
O1 C1 C2 C5 116.3(3) . . . . ?
Na1 C1 C2 C5 98.8(11) . . . . ?
O2 C1 C2 C3 57.8(4) . . . . ?
O1 C1 C2 C3 -121.3(3) . . . . ?
Na1 C1 C2 C3 -138.8(10) . . . . ?
C31 N1 N2 N3 -1.1(4) . . . . ?
C29 N1 N2 N3 -175.9(3) . . . . ?
C5 C2 C3 C4 -176.5(4) . . . . ?
C1 C2 C3 C4 61.6(5) . . . . ?
N1 N2 N3 C32 -0.7(4) . . . . ?
C9 O3 C5 C6 58.7(3) . . . . ?
C9 O3 C5 C2 -70.5(3) . . . . ?
C1 C2 C5 O3 -43.8(3) . . . . ?
C3 C2 C5 O3 -165.3(3) . . . . ?
C1 C2 C5 C6 -169.9(2) . . . . ?
C3 C2 C5 C6 68.6(3) . . . . ?
O1 Na1 O5 C16 49.2(3) . . . . ?
O9 Na1 O5 C16 -152.1(2) . . . . ?
O8 Na1 O5 C16 -79.7(3) . . . . ?
O2 Na1 O5 C16 101.4(3) . . . . ?
C1 Na1 O5 C16 75.1(3) . . . . ?
O3 C5 C6 C7 -51.9(3) . . . . ?
C2 C5 C6 C7 75.4(3) . . . . ?
C5 C6 C7 C8 52.7(4) . . . . ?
C6 C7 C8 C10 71.1(4) . . . . ?
C6 C7 C8 C9 -54.7(3) . . . . ?
O1 Na1 O8 C30 -24.0(2) . . . . ?
O9 Na1 O8 C30 -157.8(2) . . . . ?
O5 Na1 O8 C30 95.1(2) . . . . ?
O2 Na1 O8 C30 -86.9(3) . . . . ?
C1 Na1 O8 C30 -45.6(3) . . . . ?
O1 Na1 O8 C41 154.80(15) . . . . ?
O9 Na1 O8 C41 20.98(15) . . . . ?
O5 Na1 O8 C41 -86.07(16) . . . . ?
O2 Na1 O8 C41 91.9(2) . . . . ?
C1 Na1 O8 C41 133.24(17) . . . . ?
C5 O3 C9 C11 169.4(2) . . . . ?
C5 O3 C9 C8 -63.6(3) . . . . ?
C10 C8 C9 O3 -65.3(4) . . . . ?
C7 C8 C9 O3 58.9(3) . . . . ?
C10 C8 C9 C11 54.8(4) . . . . ?
C7 C8 C9 C11 178.9(2) . . . . ?
O1 Na1 O9 C43 -100.3(2) . . . . ?
O5 Na1 O9 C43 110.68(18) . . . . ?
O8 Na1 O9 C43 13.48(17) . . . . ?
O2 Na1 O9 C43 -137.22(18) . . . . ?
C1 Na1 O9 C43 -123.26(18) . . . . ?
O1 Na1 O9 C47 38.1(3) . . . . ?
O5 Na1 O9 C47 -110.9(2) . . . . ?
O8 Na1 O9 C47 151.9(2) . . . . ?
O2 Na1 O9 C47 1.2(2) . . . . ?
C1 Na1 O9 C47 15.2(2) . . . . ?
O3 C9 C11 C12 170.8(2) . . . . ?
C8 C9 C11 C12 48.3(3) . . . . ?
O3 C9 C11 C13 -65.7(3) . . . . ?
C8 C9 C11 C13 171.8(2) . . . . ?
C9 C11 C13 O4 -67.5(3) . . . . ?
C12 C11 C13 O4 56.2(3) . . . . ?
C9 C11 C13 C14 172.9(2) . . . . ?
C12 C11 C13 C14 -63.4(3) . . . . ?
O4 C13 C14 C16 62.6(3) . . . . ?
C11 C13 C14 C16 -175.3(2) . . . . ?
O4 C13 C14 C15 -177.0(3) . . . . ?
C11 C13 C14 C15 -55.0(4) . . . . ?
Na1 O5 C16 C14 -79.1(3) . . . . ?
Na1 O5 C16 C17 100.8(3) . . . . ?
C13 C14 C16 O5 37.2(3) . . . . ?
C15 C14 C16 O5 -87.5(3) . . . . ?
C13 C14 C16 C17 -142.7(2) . . . . ?
C15 C14 C16 C17 92.6(3) . . . . ?
O5 C16 C17 C18 36.5(3) . . . . ?
C14 C16 C17 C18 -143.6(2) . . . . ?
O5 C16 C17 C20 -90.4(3) . . . . ?
C14 C16 C17 C20 89.5(2) . . . . ?
C16 C17 C18 C19 70.7(3) . . . . ?
C20 C17 C18 C19 -166.4(2) . . . . ?
C24 O6 C20 C17 -176.62(15) . . . . ?
C24 O6 C20 C21 58.6(2) . . . . ?
C16 C17 C20 O6 76.5(2) . . . . ?
C18 C17 C20 O6 -50.2(2) . . . . ?
C16 C17 C20 C21 -159.2(2) . . . . ?
C18 C17 C20 C21 74.0(3) . . . . ?
O6 C20 C21 C25 -174.9(3) . . . . ?
C17 C20 C21 C25 63.7(3) . . . . ?
O6 C20 C21 C22 -51.4(3) . . . . ?
C17 C20 C21 C22 -172.7(2) . . . . ?
C25 C21 C22 C23 174.4(3) . . . . ?
C20 C21 C22 C23 49.5(3) . . . . ?
C21 C22 C23 C26 179.6(2) . . . . ?
C21 C22 C23 C24 -51.5(3) . . . . ?
C30 O7 C24 O6 -83.1(2) . . . . ?
C30 O7 C24 C27 37.0(3) . . . . ?
C30 O7 C24 C23 160.8(2) . . . . ?
C20 O6 C24 O7 -171.22(16) . . . . ?
C20 O6 C24 C27 67.6(2) . . . . ?
C20 O6 C24 C23 -58.1(2) . . . . ?
C26 C23 C24 O7 -64.9(3) . . . . ?
C22 C23 C24 O7 167.6(2) . . . . ?
C26 C23 C24 O6 -179.8(3) . . . . ?
C22 C23 C24 O6 52.7(3) . . . . ?
C26 C23 C24 C27 57.1(3) . . . . ?
C22 C23 C24 C27 -70.4(3) . . . . ?
O7 C24 C27 C28 -10.4(3) . . . . ?
O6 C24 C27 C28 108.5(3) . . . . ?
C23 C24 C27 C28 -128.6(3) . . . . ?
C24 C27 C28 C29 0.4(4) . . . . ?
N2 N1 C29 C28 116.4(3) . . . . ?
C31 N1 C29 C28 -57.4(4) . . . . ?
N2 N1 C29 C30 -119.4(3) . . . . ?
C31 N1 C29 C30 66.8(4) . . . . ?
C27 C28 C29 N1 110.9(3) . . . . ?
C27 C28 C29 C30 -12.7(4) . . . . ?
C41 O8 C30 O7 89.0(2) . . . . ?
Na1 O8 C30 O7 -92.2(2) . . . . ?
C41 O8 C30 C39 -26.2(3) . . . . ?
Na1 O8 C30 C39 152.7(2) . . . . ?
C41 O8 C30 C29 -148.7(2) . . . . ?
Na1 O8 C30 C29 30.2(3) . . . . ?
C24 O7 C30 O8 69.3(2) . . . . ?
C24 O7 C30 C39 -175.6(2) . . . . ?
C24 O7 C30 C29 -50.1(3) . . . . ?
N1 C29 C30 O8 150.1(2) . . . . ?
C28 C29 C30 O8 -88.0(2) . . . . ?
N1 C29 C30 O7 -87.4(2) . . . . ?
C28 C29 C30 O7 34.5(3) . . . . ?
N1 C29 C30 C39 33.2(3) . . . . ?
C28 C29 C30 C39 155.1(3) . . . . ?
N2 N1 C31 C32 2.4(4) . . . . ?
C29 N1 C31 C32 176.7(3) . . . . ?
N2 N3 C32 C31 2.2(4) . . . . ?
N2 N3 C32 C33A 171.6(4) . . . . ?
N2 N3 C32 C33B -179.6(4) . . . . ?
N1 C31 C32 N3 -2.7(4) . . . . ?
N1 C31 C32 C33A -170.3(5) . . . . ?
N1 C31 C32 C33B 179.0(4) . . . . ?
N3 C32 C33A C38A -25.0(6) . . . . ?
C31 C32 C33A C38A 141.3(6) . . . . ?
C33B C32 C33A C38A -166.3(17) . . . . ?
N3 C32 C33A C34A 154.9(4) . . . . ?
C31 C32 C33A C34A -38.9(6) . . . . ?
C33B C32 C33A C34A 13.6(15) . . . . ?
C38A C33A C34A C35A 0.4(3) . . . . ?
C32 C33A C34A C35A -179.5(3) . . . . ?
C33A C34A C35A C36A -0.3(3) . . . . ?
C34A C35A C36A C37A -0.7(6) . . . . ?
C34A C35A C36A Br1 178.8(3) . . . . ?
C35A C36A C37A C38A 1.6(8) . . . . ?
Br1 C36A C37A C38A -178.0(5) . . . . ?
C36A C37A C38A C33A -1.5(8) . . . . ?
C34A C33A C38A C37A 0.5(6) . . . . ?
C32 C33A C38A C37A -179.7(5) . . . . ?
N3 C32 C33B C34B 133.8(4) . . . . ?
C31 C32 C33B C34B -48.3(5) . . . . ?
C33A C32 C33B C34B 177.5(16) . . . . ?
N3 C32 C33B C38B -48.2(5) . . . . ?
C31 C32 C33B C38B 129.7(5) . . . . ?
C33A C32 C33B C38B -4.5(14) . . . . ?
C38B C33B C34B C35B -1.3(3) . . . . ?
C32 C33B C34B C35B 176.7(2) . . . . ?
C33B C34B C35B C36B -0.3(3) . . . . ?
C34B C35B C36B C37B 1.2(6) . . . . ?
C34B C35B C36B Br2 -178.9(2) . . . . ?
C35B C36B C37B C38B -0.3(8) . . . . ?
Br2 C36B C37B C38B 179.8(4) . . . . ?
C36B C37B C38B C33B -1.4(7) . . . . ?
C34B C33B C38B C37B 2.2(5) . . . . ?
C32 C33B C38B C37B -175.9(4) . . . . ?
O8 C30 C39 C40 33.7(3) . . . . ?
O7 C30 C39 C40 -85.4(3) . . . . ?
C29 C30 C39 C40 150.9(3) . . . . ?
C30 C39 C40 C41 -28.2(3) . . . . ?
C30 O8 C41 C42 -111.5(3) . . . . ?
Na1 O8 C41 C42 69.3(3) . . . . ?
C30 O8 C41 C43 128.3(2) . . . . ?
Na1 O8 C41 C43 -50.9(2) . . . . ?
C30 O8 C41 C40 7.8(3) . . . . ?
Na1 O8 C41 C40 -171.41(19) . . . . ?
C39 C40 C41 O8 13.7(3) . . . . ?
C39 C40 C41 C42 130.8(3) . . . . ?
C39 C40 C41 C43 -102.2(3) . . . . ?
C47 O9 C43 C41 178.6(2) . . . . ?
Na1 O9 C43 C41 -44.4(2) . . . . ?
C47 O9 C43 C44 -55.5(3) . . . . ?
Na1 O9 C43 C44 81.5(2) . . . . ?
O8 C41 C43 O9 62.3(3) . . . . ?
C42 C41 C43 O9 -55.8(3) . . . . ?
C40 C41 C43 O9 177.2(2) . . . . ?
O8 C41 C43 C44 -60.1(3) . . . . ?
C42 C41 C43 C44 -178.2(3) . . . . ?
C40 C41 C43 C44 54.8(4) . . . . ?
C43 O9 C47 C48 -66.9(4) . . . . ?
Na1 O9 C47 C48 154.6(3) . . . . ?
C43 O9 C47 C46 59.7(4) . . . . ?
Na1 O9 C47 C46 -78.8(3) . . . . ?
O9 C47 C46 O10 57.2(5) . . . . ?
C48 C47 C46 O10 -178.0(4) . . . . ?
O9 C47 C46 C45 -56.8(4) . . . . ?
C48 C47 C46 C45 68.0(5) . . . . ?
O9 C47 C46 C49B -174.4(5) . . . . ?
C48 C47 C46 C49B -49.6(7) . . . . ?
O9 C47 C46 C49A 167.7(8) . . . . ?
C48 C47 C46 C49A -67.5(9) . . . . ?
O10 C46 C45 C44 -60.3(4) . . . . ?
C49B C46 C45 C44 179.9(6) . . . . ?
C47 C46 C45 C44 55.4(3) . . . . ?
C49A C46 C45 C44 -178.7(9) . . . . ?
C46 C45 C44 C43 -52.2(4) . . . . ?
O9 C43 C44 C45 49.9(3) . . . . ?
C41 C43 C44 C45 170.1(3) . . . . ?
O2 C1 O1 Na1 5.0(3) . . . . ?
C2 C1 O1 Na1 -175.9(2) . . . . ?
O9 Na1 O1 C1 -53.4(2) . . . . ?
O5 Na1 O1 C1 96.39(18) . . . . ?
O8 Na1 O1 C1 -145.89(17) . . . . ?
O2 Na1 O1 C1 -2.49(17) . . . . ?
O10 C46 C49A C50A -54.4(15) . . . . ?
C45 C46 C49A C50A 64.8(17) . . . . ?
C49B C46 C49A C50A 69(3) . . . . ?
C47 C46 C49A C50A -168.1(13) . . . . ?
O10 C46 C49B C50B 64.4(10) . . . . ?
C45 C46 C49B C50B 178.6(8) . . . . ?
C47 C46 C49B C50B -61.4(10) . . . . ?
C49A C46 C49B C50B 2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        64.95
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.036
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1449564'
_audit_update_record             
;
2016-01-25 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H75 Br K N3 O11'
_chemical_formula_sum            'C50 H75 Br K N3 O11'
_chemical_formula_weight         1013.14

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'
K K 0.3868 1.0657 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   13.55260(10)
_cell_length_b                   13.55260(10)
_cell_length_c                   57.9362(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10641.31(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      4.47
_cell_measurement_theta_max      63.15

_exptl_crystal_description       bar
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             4304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.226
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEX-Duo CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61328
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         3.051
_diffrn_reflns_theta_max         63.832
_diffrn_reflns_theta_full        63.832
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             8523
_reflns_number_gt                7955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.680
_reflns_Friedel_fraction_max     0.942
_reflns_Friedel_fraction_full    0.942

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014/7 (Sheldrick, 2014)'
_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     
'w=1/[σ²(Fo²)+(0.0723P)²+3.4648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2988 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8523
_refine_ls_number_parameters     724
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.05368(4) 1.11225(4) -0.13297(2) 0.06480(18) Uani 1 1 d . . . . .
K1 K 0.37548(8) 0.69750(7) 0.06375(2) 0.0543(2) Uani 1 1 d . . . . .
O1 O 0.3993(3) 0.5284(2) 0.03909(5) 0.0612(8) Uani 1 1 d . . . . .
N1 N 0.2399(3) 0.8530(3) -0.01125(7) 0.0533(9) Uani 1 1 d . . . . .
C1 C 0.3617(3) 0.4683(3) 0.05336(7) 0.0501(10) Uani 1 1 d . . . . .
O2 O 0.3062(3) 0.4938(3) 0.06944(5) 0.0651(9) Uani 1 1 d . . . . .
C2 C 0.3901(4) 0.3601(3) 0.05122(9) 0.0575(11) Uani 1 1 d . . . . .
H2 H 0.436(4) 0.338(4) 0.0388(10) 0.069 Uiso 1 1 d . U . . .
O3 O 0.5266(2) 0.4031(2) 0.07774(5) 0.0502(7) Uani 1 1 d . . . . .
C3 C 0.2963(5) 0.2953(5) 0.04964(17) 0.105(2) Uani 1 1 d . . . . .
H3A H 0.3157 0.2276 0.0466 0.126 Uiso 1 1 calc R U . . .
H3B H 0.2625 0.2967 0.0644 0.126 Uiso 1 1 calc R U . . .
O4 O 0.5732(2) 0.6189(2) 0.05030(5) 0.0525(7) Uani 1 1 d . . . . .
H4O H 0.5326 0.5781 0.0459 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2260(6) 0.3288(8) 0.03099(18) 0.134(4) Uani 1 1 d . . . . .
H4A H 0.1782 0.2779 0.0281 0.202 Uiso 1 1 calc R U . . .
H4B H 0.2622 0.3421 0.0171 0.202 Uiso 1 1 calc R U . . .
H4C H 0.1928 0.3878 0.0359 0.202 Uiso 1 1 calc R U . . .
O5 O 0.5213(3) 0.7643(2) 0.09173(5) 0.0582(8) Uani 1 1 d . . . . .
C5 C 0.4525(4) 0.3308(3) 0.07203(9) 0.0593(12) Uani 1 1 d . . . . .
H5 H 0.404(4) 0.342(4) 0.0870(9) 0.071 Uiso 1 1 d . U . . .
O6 O 0.5198(2) 0.9055(2) 0.04504(4) 0.0425(6) Uani 1 1 d . . . . .
C6 C 0.5003(5) 0.2281(4) 0.06980(13) 0.0774(16) Uani 1 1 d . . . . .
H6A H 0.449(6) 0.182(6) 0.0649(11) 0.093 Uiso 1 1 d . U . . .
H6B H 0.532(6) 0.217(5) 0.0829(12) 0.093 Uiso 1 1 d . U . . .
O7 O 0.3917(2) 0.96695(19) 0.02335(5) 0.0445(6) Uani 1 1 d . . . . .
C7 C 0.5888(5) 0.2305(4) 0.05411(11) 0.0708(15) Uani 1 1 d . . . . .
H7A H 0.621(5) 0.171(5) 0.0545(10) 0.085 Uiso 1 1 d . U . . .
H7B H 0.576(5) 0.245(5) 0.0389(11) 0.085 Uiso 1 1 d . U . . .
O8 O 0.3029(2) 0.8690(2) 0.04913(4) 0.0451(6) Uani 1 1 d . . . . .
C8 C 0.6631(4) 0.3074(4) 0.06186(9) 0.0616(12) Uani 1 1 d . . . . .
H8 H 0.7145 0.3114 0.0500 0.074 Uiso 1 1 calc R U . . .
O9 O 0.2207(2) 0.7793(2) 0.08626(5) 0.0493(7) Uani 1 1 d . . . . .
C9 C 0.6099(3) 0.4075(3) 0.06249(7) 0.0466(9) Uani 1 1 d . . . . .
H9 H 0.586(4) 0.423(4) 0.0462(9) 0.056 Uiso 1 1 d . U . . .
O10 O 0.1496(3) 0.6227(3) 0.06014(5) 0.0614(8) Uani 1 1 d . . . . .
H10O H 0.1891 0.5821 0.0651 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7136(5) 0.2817(5) 0.08466(11) 0.0859(18) Uani 1 1 d . . . . .
H10A H 0.7719 0.3213 0.0864 0.129 Uiso 1 1 calc R U . . .
H10B H 0.7315 0.2132 0.0847 0.129 Uiso 1 1 calc R U . . .
H10C H 0.6693 0.2946 0.0972 0.129 Uiso 1 1 calc R U . . .
O11 O 0.6572(3) 0.6572(3) 0.0000 0.0807(16) Uani 1 2 d S T P . .
H11O H 0.6594 0.6521 0.0146 0.097 Uiso 0.5 1 d R U P . .
H11W H 0.6229 0.6087 -0.0050 0.097 Uiso 0.5 1 d R U P . .
C11 C 0.6726(3) 0.4952(3) 0.07080(7) 0.0474(9) Uani 1 1 d . . . . .
H11 H 0.6957 0.4794 0.0864 0.057 Uiso 1 1 calc R U . . .
O12 O 0.5117(6) 0.5117(6) 0.0000 0.165(3) Uani 1 2 d S TU P . .
H12O H 0.4683 0.5099 0.0106 0.197 Uiso 0.5 1 d R U P . .
H12W H 0.4817 0.5148 -0.0129 0.197 Uiso 0.5 1 d R U P . .
C12 C 0.7641(4) 0.5080(5) 0.05558(11) 0.0731(15) Uani 1 1 d . . . . .
H12A H 0.8054 0.5587 0.0619 0.110 Uiso 1 1 calc R U . . .
H12B H 0.7441 0.5262 0.0403 0.110 Uiso 1 1 calc R U . . .
H12C H 0.8000 0.4470 0.0550 0.110 Uiso 1 1 calc R U . . .
C13 C 0.6117(3) 0.5899(3) 0.07247(7) 0.0431(9) Uani 1 1 d . . . . .
H13 H 0.558(4) 0.582(3) 0.0846(8) 0.052 Uiso 1 1 d . U . . .
C14 C 0.6687(3) 0.6799(3) 0.08087(7) 0.0461(9) Uani 1 1 d . . . . .
H14 H 0.720(4) 0.693(4) 0.0695(8) 0.055 Uiso 1 1 d . U . . .
C15 C 0.7162(5) 0.6651(4) 0.10460(10) 0.0774(16) Uani 1 1 d . . . . .
H15A H 0.7493 0.7247 0.1092 0.116 Uiso 1 1 calc R U . . .
H15B H 0.7630 0.6121 0.1038 0.116 Uiso 1 1 calc R U . . .
H15C H 0.6661 0.6494 0.1157 0.116 Uiso 1 1 calc R U . . .
C16 C 0.6016(3) 0.7700(3) 0.08282(7) 0.0443(9) Uani 1 1 d . . . . .
C17 C 0.6416(3) 0.8657(3) 0.07319(7) 0.0456(9) Uani 1 1 d . . . . .
H17 H 0.707(4) 0.865(4) 0.0739(8) 0.055 Uiso 1 1 d . U . . .
C18 C 0.6066(5) 0.9566(4) 0.08623(9) 0.0618(12) Uani 1 1 d . . . . .
H18A H 0.539(5) 0.956(4) 0.0878(10) 0.074 Uiso 1 1 d . U . . .
H18B H 0.624(4) 1.021(5) 0.0769(9) 0.074 Uiso 1 1 d . U . . .
C19 C 0.6547(5) 0.9656(6) 0.10974(11) 0.096(2) Uani 1 1 d . . . . .
H19A H 0.6347 1.0264 0.1168 0.143 Uiso 1 1 calc R U . . .
H19B H 0.7252 0.9650 0.1080 0.143 Uiso 1 1 calc R U . . .
H19C H 0.6348 0.9112 0.1193 0.143 Uiso 1 1 calc R U . . .
C20 C 0.6186(3) 0.8675(3) 0.04696(7) 0.0418(9) Uani 1 1 d . . . . .
H20 H 0.612(3) 0.795(4) 0.0406(7) 0.050 Uiso 1 1 d . U . . .
C21 C 0.6949(3) 0.9270(3) 0.03338(8) 0.0495(10) Uani 1 1 d . . . . .
H21 H 0.697(4) 0.984(4) 0.0400(9) 0.059 Uiso 1 1 d . U . . .
C22 C 0.6576(4) 0.9473(4) 0.00912(8) 0.0543(11) Uani 1 1 d . . . . .
H22A H 0.693(4) 0.992(4) 0.0034(9) 0.065 Uiso 1 1 d . U . . .
H22B H 0.659(4) 0.879(4) -0.0007(9) 0.065 Uiso 1 1 d . U . . .
C23 C 0.5525(4) 0.9868(3) 0.00857(8) 0.0488(10) Uani 1 1 d . . . . .
H23 H 0.555(4) 1.032(4) 0.0164(9) 0.059 Uiso 1 1 d . U . . .
C24 C 0.4834(3) 0.9172(3) 0.02182(7) 0.0407(9) Uani 1 1 d . . . . .
C25 C 0.7932(4) 0.8733(4) 0.03247(10) 0.0687(13) Uani 1 1 d . . . . .
H25A H 0.8397 0.9117 0.0238 0.103 Uiso 1 1 calc R U . . .
H25B H 0.7845 0.8103 0.0252 0.103 Uiso 1 1 calc R U . . .
H25C H 0.8177 0.8639 0.0479 0.103 Uiso 1 1 calc R U . . .
C26 C 0.5172(5) 1.0078(4) -0.01583(8) 0.0696(14) Uani 1 1 d . . . . .
H26A H 0.4543 1.0403 -0.0153 0.104 Uiso 1 1 calc R U . . .
H26B H 0.5109 0.9468 -0.0241 0.104 Uiso 1 1 calc R U . . .
H26C H 0.5641 1.0495 -0.0235 0.104 Uiso 1 1 calc R U . . .
C27 C 0.4744(3) 0.8173(3) 0.01047(6) 0.0391(9) Uani 1 1 d . . . . .
H27 H 0.536(4) 0.790(3) 0.0075(7) 0.047 Uiso 1 1 d . U . . .
C28 C 0.3898(3) 0.7778(3) 0.00478(7) 0.0463(9) Uani 1 1 d . . . . .
H28 H 0.395(4) 0.712(4) -0.0028(8) 0.056 Uiso 1 1 d . U . . .
C29 C 0.2933(3) 0.8261(3) 0.01011(7) 0.0460(9) Uani 1 1 d . . . . .
H29 H 0.246(4) 0.778(4) 0.0161(8) 0.055 Uiso 1 1 d . U . . .
C30 C 0.3033(3) 0.9119(3) 0.02705(7) 0.0453(9) Uani 1 1 d . . . . .
C31 C 0.2188(4) 0.9858(4) 0.02681(8) 0.0558(11) Uani 1 1 d . . . . .
H31A H 0.1587 0.9558 0.0211 0.047(12) Uiso 1 1 calc R . . . .
H31B H 0.2348 1.0425 0.0173 0.059(13) Uiso 1 1 calc R . . . .
C32 C 0.2081(4) 1.0158(4) 0.05229(9) 0.0632(13) Uani 1 1 d . . . . .
H32B H 0.2459 1.0750 0.0555 0.085(18) Uiso 1 1 calc R . . . .
H32A H 0.1395 1.0279 0.0561 0.081(17) Uiso 1 1 calc R . . . .
C33 C 0.2483(3) 0.9282(3) 0.06600(8) 0.0513(10) Uani 1 1 d . . . . .
C34 C 0.3203(4) 0.9613(4) 0.08468(9) 0.0669(14) Uani 1 1 d . . . . .
H34A H 0.3455 0.9046 0.0926 0.100 Uiso 1 1 calc R U . . .
H34B H 0.2867 1.0035 0.0954 0.100 Uiso 1 1 calc R U . . .
H34C H 0.3739 0.9968 0.0777 0.100 Uiso 1 1 calc R U . . .
C35 C 0.1684(3) 0.8599(3) 0.07589(8) 0.0511(10) Uani 1 1 d . . . . .
H35 H 0.130(4) 0.894(4) 0.0887(8) 0.061 Uiso 1 1 d . U . . .
C36 C 0.0922(4) 0.8234(4) 0.05849(9) 0.0568(11) Uani 1 1 d . . . . .
H36A H 0.123(4) 0.798(4) 0.0457(10) 0.068 Uiso 1 1 d . U . . .
H36B H 0.052(4) 0.874(4) 0.0527(9) 0.068 Uiso 1 1 d . U . . .
C37 C 0.0290(4) 0.7406(4) 0.06827(11) 0.0631(13) Uani 1 1 d . . . . .
H37A H -0.009(5) 0.717(5) 0.0562(10) 0.076 Uiso 1 1 d . U . . .
H37B H -0.012(5) 0.754(5) 0.0780(11) 0.076 Uiso 1 1 d . U . . .
C38 C 0.0911(3) 0.6593(4) 0.07856(8) 0.0539(11) Uani 1 1 d . . . . .
C39 C 0.1614(4) 0.7034(4) 0.09676(7) 0.0536(11) Uani 1 1 d . . . . .
H39 H 0.213(4) 0.653(4) 0.1007(9) 0.064 Uiso 1 1 d . U . . .
C40 C 0.1138(6) 0.7401(5) 0.11895(9) 0.092(2) Uani 1 1 d . . . . .
H40A H 0.1610 0.7774 0.1277 0.138 Uiso 1 1 calc R U . . .
H40B H 0.0920 0.6847 0.1279 0.138 Uiso 1 1 calc R U . . .
H40C H 0.0583 0.7812 0.1153 0.138 Uiso 1 1 calc R U . . .
C41 C 0.0258(4) 0.5762(5) 0.08833(13) 0.0783(16) Uani 1 1 d . . . . .
H41A H -0.017(5) 0.617(5) 0.0983(12) 0.094 Uiso 1 1 d . U . . .
H41B H -0.022(5) 0.551(5) 0.0753(11) 0.094 Uiso 1 1 d . U . . .
C42 C 0.0800(6) 0.4922(5) 0.09965(14) 0.099(2) Uani 1 1 d . . . . .
H42A H 0.0340 0.4410 0.1036 0.149 Uiso 1 1 calc R U . . .
H42B H 0.1120 0.5155 0.1134 0.149 Uiso 1 1 calc R U . . .
H42C H 0.1285 0.4665 0.0892 0.149 Uiso 1 1 calc R U . . .
C43 C 0.2616(3) 0.9106(3) -0.02917(7) 0.0482(10) Uani 1 1 d . . . . .
H43 H 0.3197 0.9458 -0.0314 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1832(3) 0.9079(3) -0.04345(8) 0.0525(10) Uani 1 1 d . . . . .
C45 C 0.1587(3) 0.9551(3) -0.06572(8) 0.0504(10) Uani 1 1 d . . . . .
C46 C 0.2169(4) 1.0266(4) -0.07577(8) 0.0642(13) Uani 1 1 d . . . . .
H46 H 0.2763 1.0438 -0.0688 0.077 Uiso 1 1 calc R U . . .
C47 C 0.1884(4) 1.0733(4) -0.09607(9) 0.0667(13) Uani 1 1 d . . . . .
H47 H 0.229(5) 1.114(5) -0.1025(11) 0.080 Uiso 1 1 d . U . . .
C48 C 0.1002(4) 1.0459(3) -0.10621(7) 0.0538(11) Uani 1 1 d . . . . .
C49 C 0.0432(4) 0.9736(4) -0.09686(9) 0.0601(12) Uani 1 1 d . . . . .
H49 H -0.028(4) 0.952(4) -0.1027(9) 0.072 Uiso 1 1 d . U . . .
C50 C 0.0714(4) 0.9297(4) -0.07669(9) 0.0597(12) Uani 1 1 d . . . . .
H50 H 0.039(4) 0.883(5) -0.0710(10) 0.072 Uiso 1 1 d . U . . .
N2A N 0.1578(10) 0.8008(12) -0.0159(3) 0.061(3) Uani 0.61(3) 1 d . U P A 1
N3A N 0.1248(11) 0.8328(13) -0.0354(3) 0.066(3) Uani 0.61(3) 1 d . U P A 1
N2B N 0.1387(16) 0.838(2) -0.0111(4) 0.068(4) Uani 0.39(3) 1 d . U P A 2
N3B N 0.1030(17) 0.867(2) -0.0309(4) 0.065(4) Uani 0.39(3) 1 d . U P A 2


_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 C48 1.900(4) . ?
Br1 K1 3.6546(11) 4_464 ?
K1 O8 2.662(3) . ?
K1 O9 2.707(3) . ?
K1 O5 2.711(4) . ?
K1 O1 2.719(3) . ?
K1 O2 2.934(4) . ?
K1 O4 2.987(3) . ?
K1 C1 3.170(5) . ?
K1 O10 3.231(4) . ?
K1 C16 3.402(4) . ?
K1 C39 3.476(5) . ?
K1 Br1 3.6546(11) 3_655 ?
O1 C1 1.268(6) . ?
N1 C43 1.332(6) . ?
N1 N2A 1.346(12) . ?
N1 N2B 1.39(2) . ?
N1 C29 1.479(6) . ?
C1 O2 1.246(5) . ?
C1 C2 1.520(7) . ?
C2 C5 1.525(8) . ?
C2 C3 1.548(8) . ?
C2 H2 1.00(6) . ?
O3 C9 1.435(5) . ?
O3 C5 1.441(6) . ?
C3 C4 1.511(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
O4 C13 1.441(5) . ?
O4 H4O 0.8200 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O5 C16 1.207(5) . ?
C5 C6 1.541(7) . ?
C5 H5 1.10(6) . ?
O6 C20 1.438(5) . ?
O6 C24 1.442(5) . ?
C6 C7 1.505(9) . ?
C6 H6A 0.98(8) . ?
C6 H6B 0.89(7) . ?
O7 C24 1.416(5) . ?
O7 C30 1.428(5) . ?
C7 C8 1.517(9) . ?
C7 H7A 0.91(7) . ?
C7 H7B 0.92(6) . ?
O8 C30 1.405(5) . ?
O8 C33 1.466(5) . ?
C8 C10 1.528(8) . ?
C8 C9 1.537(6) . ?
C8 H8 0.9800 . ?
O9 C35 1.435(6) . ?
O9 C39 1.440(6) . ?
C9 C11 1.537(6) . ?
C9 H9 1.02(5) . ?
O10 C38 1.420(6) . ?
O10 H10O 0.8200 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O11 H11O 0.8504 . ?
O11 H11W 0.8550 . ?
C11 C13 1.529(6) . ?
C11 C12 1.531(7) . ?
C11 H11 0.9800 . ?
O12 H12O 0.8502 . ?
O12 H12W 0.8490 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.524(6) . ?
C13 H13 1.02(5) . ?
C14 C16 1.526(6) . ?
C14 C15 1.532(6) . ?
C14 H14 0.98(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.513(6) . ?
C17 C18 1.520(7) . ?
C17 C20 1.552(6) . ?
C17 H17 0.88(6) . ?
C18 C19 1.515(8) . ?
C18 H18A 0.92(7) . ?
C18 H18B 1.06(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.529(6) . ?
C20 H20 1.05(5) . ?
C21 C22 1.519(7) . ?
C21 C25 1.519(7) . ?
C21 H21 0.86(6) . ?
C22 C23 1.521(7) . ?
C22 H22A 0.85(6) . ?
C22 H22B 1.08(6) . ?
C23 C26 1.519(7) . ?
C23 C24 1.535(6) . ?
C23 H23 0.76(5) . ?
C24 C27 1.509(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.308(6) . ?
C27 H27 0.93(5) . ?
C28 C29 1.495(6) . ?
C28 H28 1.00(5) . ?
C29 C30 1.527(6) . ?
C29 H29 0.98(5) . ?
C30 C31 1.521(6) . ?
C31 C32 1.538(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.528(7) . ?
C32 H32B 0.9700 . ?
C32 H32A 0.9700 . ?
C33 C34 1.524(7) . ?
C33 C35 1.536(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.525(7) . ?
C35 H35 1.02(5) . ?
C36 C37 1.521(8) . ?
C36 H36A 0.92(6) . ?
C36 H36B 0.93(6) . ?
C37 C38 1.509(7) . ?
C37 H37A 0.93(6) . ?
C37 H37B 0.81(7) . ?
C38 C41 1.540(7) . ?
C38 C39 1.542(7) . ?
C39 C40 1.522(7) . ?
C39 H39 1.00(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.505(10) . ?
C41 H41A 0.99(7) . ?
C41 H41B 1.05(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.347(6) . ?
C43 H43 0.9300 . ?
C44 N3A 1.371(14) . ?
C44 N3B 1.42(2) . ?
C44 C45 1.478(7) . ?
C45 C46 1.378(7) . ?
C45 C50 1.386(7) . ?
C46 C47 1.390(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.384(8) . ?
C47 H47 0.86(7) . ?
C48 C49 1.360(7) . ?
C49 C50 1.366(7) . ?
C49 H49 1.06(6) . ?
C50 H50 0.83(6) . ?
N2A N3A 1.290(14) . ?
N2B N3B 1.31(2) . ?

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
C48 Br1 K1 122.27(14) . 4_464 ?
O8 K1 O9 60.64(9) . . ?
O8 K1 O5 99.68(10) . . ?
O9 K1 O5 98.05(10) . . ?
O8 K1 O1 127.75(10) . . ?
O9 K1 O1 133.64(11) . . ?
O5 K1 O1 120.58(11) . . ?
O8 K1 O2 137.64(10) . . ?
O9 K1 O2 94.78(9) . . ?
O5 K1 O2 118.69(10) . . ?
O1 K1 O2 45.92(9) . . ?
O8 K1 O4 124.04(9) . . ?
O9 K1 O4 165.18(9) . . ?
O5 K1 O4 67.74(9) . . ?
O1 K1 O4 57.03(9) . . ?
O2 K1 O4 88.88(9) . . ?
O8 K1 C1 140.66(11) . . ?
O9 K1 C1 116.56(11) . . ?
O5 K1 C1 118.92(11) . . ?
O1 K1 C1 23.29(10) . . ?
O2 K1 C1 23.15(10) . . ?
O4 K1 C1 69.73(10) . . ?
O8 K1 O10 84.46(10) . . ?
O9 K1 O10 54.96(9) . . ?
O5 K1 O10 146.51(9) . . ?
O1 K1 O10 79.28(10) . . ?
O2 K1 O10 53.77(9) . . ?
O4 K1 O10 136.12(9) . . ?
C1 K1 O10 67.93(10) . . ?
O8 K1 C16 100.61(10) . . ?
O9 K1 C16 115.04(10) . . ?
O5 K1 C16 18.75(9) . . ?
O1 K1 C16 107.87(11) . . ?
O2 K1 C16 121.55(10) . . ?
O4 K1 C16 51.67(9) . . ?
C1 K1 C16 113.43(11) . . ?
O10 K1 C16 164.76(9) . . ?
O8 K1 C39 81.17(11) . . ?
O9 K1 C39 22.89(11) . . ?
O5 K1 C39 105.77(11) . . ?
O1 K1 C39 114.06(12) . . ?
O2 K1 C39 72.12(11) . . ?
O4 K1 C39 154.23(10) . . ?
C1 K1 C39 94.48(12) . . ?
O10 K1 C39 41.60(10) . . ?
C16 K1 C39 124.51(11) . . ?
O8 K1 Br1 138.71(6) . 3_655 ?
O9 K1 Br1 81.18(7) . 3_655 ?
O5 K1 Br1 68.90(7) . 3_655 ?
O1 K1 Br1 89.37(7) . 3_655 ?
O2 K1 Br1 54.40(7) . 3_655 ?
O4 K1 Br1 89.39(6) . 3_655 ?
C1 K1 Br1 68.93(8) . 3_655 ?
O10 K1 Br1 86.01(7) . 3_655 ?
C16 K1 Br1 80.72(7) . 3_655 ?
C39 K1 Br1 65.52(9) . 3_655 ?
C1 O1 K1 98.7(3) . . ?
C43 N1 N2A 109.5(6) . . ?
C43 N1 N2B 108.1(10) . . ?
C43 N1 C29 133.5(4) . . ?
N2A N1 C29 116.3(6) . . ?
N2B N1 C29 116.2(10) . . ?
O2 C1 O1 123.4(4) . . ?
O2 C1 C2 118.8(4) . . ?
O1 C1 C2 117.7(4) . . ?
O2 C1 K1 67.8(3) . . ?
O1 C1 K1 58.0(2) . . ?
C2 C1 K1 161.0(3) . . ?
C1 O2 K1 89.1(3) . . ?
C1 C2 C5 109.1(4) . . ?
C1 C2 C3 110.1(5) . . ?
C5 C2 C3 110.8(5) . . ?
C1 C2 H2 120(3) . . ?
C5 C2 H2 99(3) . . ?
C3 C2 H2 108(3) . . ?
C9 O3 C5 115.8(3) . . ?
C4 C3 C2 113.0(7) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C13 O4 K1 100.9(2) . . ?
C13 O4 H4O 109.5 . . ?
K1 O4 H4O 73.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 O5 K1 115.0(3) . . ?
O3 C5 C2 113.0(4) . . ?
O3 C5 C6 109.9(5) . . ?
C2 C5 C6 113.7(5) . . ?
O3 C5 H5 98(3) . . ?
C2 C5 H5 105(3) . . ?
C6 C5 H5 117(3) . . ?
C20 O6 C24 115.4(3) . . ?
C7 C6 C5 111.5(5) . . ?
C7 C6 H6A 114(4) . . ?
C5 C6 H6A 108(4) . . ?
C7 C6 H6B 98(5) . . ?
C5 C6 H6B 106(5) . . ?
H6A C6 H6B 119(6) . . ?
C24 O7 C30 119.8(3) . . ?
C6 C7 C8 111.4(5) . . ?
C6 C7 H7A 110(4) . . ?
C8 C7 H7A 106(4) . . ?
C6 C7 H7B 115(4) . . ?
C8 C7 H7B 106(4) . . ?
H7A C7 H7B 107(6) . . ?
C30 O8 C33 112.4(3) . . ?
C30 O8 K1 130.5(2) . . ?
C33 O8 K1 116.9(2) . . ?
C7 C8 C10 113.4(5) . . ?
C7 C8 C9 107.6(4) . . ?
C10 C8 C9 113.0(4) . . ?
C7 C8 H8 107.5 . . ?
C10 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C35 O9 C39 116.3(3) . . ?
C35 O9 K1 119.6(2) . . ?
C39 O9 K1 110.1(3) . . ?
O3 C9 C8 110.3(3) . . ?
O3 C9 C11 105.9(3) . . ?
C8 C9 C11 115.5(4) . . ?
O3 C9 H9 109(3) . . ?
C8 C9 H9 108(3) . . ?
C11 C9 H9 108(3) . . ?
C38 O10 K1 111.8(2) . . ?
C38 O10 H10O 109.5 . . ?
K1 O10 H10O 64.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11O O11 H11W 107.2 . . ?
C13 C11 C12 112.2(4) . . ?
C13 C11 C9 111.7(3) . . ?
C12 C11 C9 110.8(4) . . ?
C13 C11 H11 107.3 . . ?
C12 C11 H11 107.3 . . ?
C9 C11 H11 107.3 . . ?
H12O O12 H12W 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C14 104.5(3) . . ?
O4 C13 C11 111.6(3) . . ?
C14 C13 C11 114.7(3) . . ?
O4 C13 H13 113(3) . . ?
C14 C13 H13 103(3) . . ?
C11 C13 H13 110(3) . . ?
C13 C14 C16 111.2(3) . . ?
C13 C14 C15 113.3(4) . . ?
C16 C14 C15 106.8(4) . . ?
C13 C14 H14 107(3) . . ?
C16 C14 H14 109(3) . . ?
C15 C14 H14 109(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 C17 122.4(4) . . ?
O5 C16 C14 121.2(4) . . ?
C17 C16 C14 116.4(4) . . ?
O5 C16 K1 46.2(2) . . ?
C17 C16 K1 116.8(3) . . ?
C14 C16 K1 106.4(2) . . ?
C16 C17 C18 113.5(4) . . ?
C16 C17 C20 107.6(3) . . ?
C18 C17 C20 114.3(4) . . ?
C16 C17 H17 109(3) . . ?
C18 C17 H17 107(3) . . ?
C20 C17 H17 104(3) . . ?
C19 C18 C17 112.2(5) . . ?
C19 C18 H18A 110(4) . . ?
C17 C18 H18A 111(4) . . ?
C19 C18 H18B 107(3) . . ?
C17 C18 H18B 110(3) . . ?
H18A C18 H18B 107(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 C21 113.7(3) . . ?
O6 C20 C17 105.6(3) . . ?
C21 C20 C17 112.1(3) . . ?
O6 C20 H20 103(3) . . ?
C21 C20 H20 112(2) . . ?
C17 C20 H20 110(2) . . ?
C22 C21 C25 110.3(4) . . ?
C22 C21 C20 110.2(4) . . ?
C25 C21 C20 111.0(4) . . ?
C22 C21 H21 105(3) . . ?
C25 C21 H21 114(4) . . ?
C20 C21 H21 106(4) . . ?
C21 C22 C23 113.3(4) . . ?
C21 C22 H22A 107(4) . . ?
C23 C22 H22A 106(4) . . ?
C21 C22 H22B 109(3) . . ?
C23 C22 H22B 108(3) . . ?
H22A C22 H22B 114(5) . . ?
C26 C23 C22 112.3(4) . . ?
C26 C23 C24 112.8(4) . . ?
C22 C23 C24 110.1(4) . . ?
C26 C23 H23 115(4) . . ?
C22 C23 H23 103(4) . . ?
C24 C23 H23 103(4) . . ?
O7 C24 O6 107.1(3) . . ?
O7 C24 C27 112.5(3) . . ?
O6 C24 C27 109.6(3) . . ?
O7 C24 C23 105.9(3) . . ?
O6 C24 C23 109.0(3) . . ?
C27 C24 C23 112.5(3) . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 123.2(4) . . ?
C28 C27 H27 125(3) . . ?
C24 C27 H27 112(3) . . ?
C27 C28 C29 122.4(4) . . ?
C27 C28 H28 115(3) . . ?
C29 C28 H28 123(3) . . ?
N1 C29 C28 111.3(3) . . ?
N1 C29 C30 113.2(4) . . ?
C28 C29 C30 112.8(4) . . ?
N1 C29 H29 98(3) . . ?
C28 C29 H29 111(3) . . ?
C30 C29 H29 110(3) . . ?
O8 C30 O7 110.9(3) . . ?
O8 C30 C31 106.2(3) . . ?
O7 C30 C31 106.6(3) . . ?
O8 C30 C29 105.6(3) . . ?
O7 C30 C29 112.1(3) . . ?
C31 C30 C29 115.4(4) . . ?
C30 C31 C32 103.7(4) . . ?
C30 C31 H31A 111.0 . . ?
C32 C31 H31A 111.0 . . ?
C30 C31 H31B 111.0 . . ?
C32 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
C33 C32 C31 105.1(4) . . ?
C33 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C33 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
H32B C32 H32A 108.8 . . ?
O8 C33 C34 108.1(4) . . ?
O8 C33 C32 105.0(3) . . ?
C34 C33 C32 111.6(4) . . ?
O8 C33 C35 105.9(3) . . ?
C34 C33 C35 111.3(4) . . ?
C32 C33 C35 114.3(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 C35 C36 111.4(4) . . ?
O9 C35 C33 105.5(4) . . ?
C36 C35 C33 115.2(4) . . ?
O9 C35 H35 107(3) . . ?
C36 C35 H35 106(3) . . ?
C33 C35 H35 111(3) . . ?
C37 C36 C35 112.0(4) . . ?
C37 C36 H36A 107(4) . . ?
C35 C36 H36A 110(3) . . ?
C37 C36 H36B 110(3) . . ?
C35 C36 H36B 113(3) . . ?
H36A C36 H36B 104(5) . . ?
C38 C37 C36 111.9(4) . . ?
C38 C37 H37A 111(4) . . ?
C36 C37 H37A 106(4) . . ?
C38 C37 H37B 106(4) . . ?
C36 C37 H37B 118(5) . . ?
H37A C37 H37B 103(6) . . ?
O10 C38 C37 105.7(4) . . ?
O10 C38 C41 110.0(4) . . ?
C37 C38 C41 111.0(4) . . ?
O10 C38 C39 107.7(4) . . ?
C37 C38 C39 109.3(4) . . ?
C41 C38 C39 112.8(4) . . ?
O9 C39 C40 111.2(4) . . ?
O9 C39 C38 109.5(3) . . ?
C40 C39 C38 116.3(5) . . ?
O9 C39 K1 46.97(19) . . ?
C40 C39 K1 145.7(4) . . ?
C38 C39 K1 97.5(3) . . ?
O9 C39 H39 101(3) . . ?
C40 C39 H39 109(3) . . ?
C38 C39 H39 109(3) . . ?
K1 C39 H39 62(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C38 115.6(5) . . ?
C42 C41 H41A 117(4) . . ?
C38 C41 H41A 98(4) . . ?
C42 C41 H41B 111(4) . . ?
C38 C41 H41B 109(4) . . ?
H41A C41 H41B 104(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 C44 106.8(4) . . ?
N1 C43 H43 126.6 . . ?
C44 C43 H43 126.6 . . ?
C43 C44 N3A 105.5(7) . . ?
C43 C44 N3B 107.4(10) . . ?
C43 C44 C45 134.6(4) . . ?
N3A C44 C45 119.2(7) . . ?
N3B C44 C45 116.4(10) . . ?
C46 C45 C50 118.0(4) . . ?
C46 C45 C44 123.0(4) . . ?
C50 C45 C44 119.0(4) . . ?
C45 C46 C47 121.3(5) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 118.5(5) . . ?
C48 C47 H47 122(4) . . ?
C46 C47 H47 119(4) . . ?
C49 C48 C47 121.0(5) . . ?
C49 C48 Br1 118.5(4) . . ?
C47 C48 Br1 120.4(4) . . ?
C48 C49 C50 119.7(5) . . ?
C48 C49 H49 126(3) . . ?
C50 C49 H49 114(3) . . ?
C49 C50 C45 121.6(5) . . ?
C49 C50 H50 121(4) . . ?
C45 C50 H50 117(4) . . ?
N3A N2A N1 106.6(9) . . ?
N2A N3A C44 110.3(9) . . ?
N3B N2B N1 108.3(15) . . ?
N2B N3B C44 106.6(15) . . ?

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
K1 O1 C1 O2 18.5(5) . . . . ?
K1 O1 C1 C2 -158.6(3) . . . . ?
O1 C1 O2 K1 -16.9(4) . . . . ?
C2 C1 O2 K1 160.2(4) . . . . ?
O2 C1 C2 C5 -65.7(6) . . . . ?
O1 C1 C2 C5 111.6(5) . . . . ?
K1 C1 C2 C5 39.8(11) . . . . ?
O2 C1 C2 C3 56.1(6) . . . . ?
O1 C1 C2 C3 -126.7(5) . . . . ?
K1 C1 C2 C3 161.6(8) . . . . ?
C1 C2 C3 C4 52.6(8) . . . . ?
C5 C2 C3 C4 173.3(6) . . . . ?
C9 O3 C5 C2 -73.8(5) . . . . ?
C9 O3 C5 C6 54.4(5) . . . . ?
C1 C2 C5 O3 -44.0(5) . . . . ?
C3 C2 C5 O3 -165.4(5) . . . . ?
C1 C2 C5 C6 -170.2(4) . . . . ?
C3 C2 C5 C6 68.4(6) . . . . ?
O3 C5 C6 C7 -50.6(7) . . . . ?
C2 C5 C6 C7 77.2(7) . . . . ?
C5 C6 C7 C8 54.8(7) . . . . ?
C6 C7 C8 C10 68.3(6) . . . . ?
C6 C7 C8 C9 -57.3(6) . . . . ?
C5 O3 C9 C8 -59.4(5) . . . . ?
C5 O3 C9 C11 175.0(4) . . . . ?
C7 C8 C9 O3 58.0(5) . . . . ?
C10 C8 C9 O3 -67.9(6) . . . . ?
C7 C8 C9 C11 178.0(4) . . . . ?
C10 C8 C9 C11 52.1(6) . . . . ?
O3 C9 C11 C13 -53.6(4) . . . . ?
C8 C9 C11 C13 -176.0(4) . . . . ?
O3 C9 C11 C12 -179.5(4) . . . . ?
C8 C9 C11 C12 58.1(5) . . . . ?
K1 O4 C13 C14 -92.3(3) . . . . ?
K1 O4 C13 C11 143.1(3) . . . . ?
C12 C11 C13 O4 63.0(5) . . . . ?
C9 C11 C13 O4 -62.1(4) . . . . ?
C12 C11 C13 C14 -55.5(5) . . . . ?
C9 C11 C13 C14 179.4(3) . . . . ?
O4 C13 C14 C16 59.5(4) . . . . ?
C11 C13 C14 C16 -178.0(3) . . . . ?
O4 C13 C14 C15 179.8(4) . . . . ?
C11 C13 C14 C15 -57.7(5) . . . . ?
K1 O5 C16 C17 97.6(4) . . . . ?
K1 O5 C16 C14 -82.9(4) . . . . ?
C13 C14 C16 O5 45.5(5) . . . . ?
C15 C14 C16 O5 -78.5(5) . . . . ?
C13 C14 C16 C17 -134.9(4) . . . . ?
C15 C14 C16 C17 101.0(5) . . . . ?
C13 C14 C16 K1 -2.8(4) . . . . ?
C15 C14 C16 K1 -126.9(3) . . . . ?
O5 C16 C17 C18 32.1(6) . . . . ?
C14 C16 C17 C18 -147.5(4) . . . . ?
K1 C16 C17 C18 85.4(4) . . . . ?
O5 C16 C17 C20 -95.5(5) . . . . ?
C14 C16 C17 C20 85.0(4) . . . . ?
K1 C16 C17 C20 -42.1(4) . . . . ?
C16 C17 C18 C19 72.2(6) . . . . ?
C20 C17 C18 C19 -163.8(5) . . . . ?
C24 O6 C20 C21 54.6(4) . . . . ?
C24 O6 C20 C17 177.9(3) . . . . ?
C16 C17 C20 O6 85.1(4) . . . . ?
C18 C17 C20 O6 -42.0(5) . . . . ?
C16 C17 C20 C21 -150.7(4) . . . . ?
C18 C17 C20 C21 82.2(5) . . . . ?
O6 C20 C21 C22 -47.1(5) . . . . ?
C17 C20 C21 C22 -166.7(4) . . . . ?
O6 C20 C21 C25 -169.6(4) . . . . ?
C17 C20 C21 C25 70.8(5) . . . . ?
C25 C21 C22 C23 171.3(4) . . . . ?
C20 C21 C22 C23 48.3(5) . . . . ?
C21 C22 C23 C26 179.3(4) . . . . ?
C21 C22 C23 C24 -54.0(5) . . . . ?
C30 O7 C24 O6 -86.1(4) . . . . ?
C30 O7 C24 C27 34.4(5) . . . . ?
C30 O7 C24 C23 157.7(3) . . . . ?
C20 O6 C24 O7 -172.4(3) . . . . ?
C20 O6 C24 C27 65.2(4) . . . . ?
C20 O6 C24 C23 -58.3(4) . . . . ?
C26 C23 C24 O7 -62.2(5) . . . . ?
C22 C23 C24 O7 171.4(3) . . . . ?
C26 C23 C24 O6 -177.1(4) . . . . ?
C22 C23 C24 O6 56.5(4) . . . . ?
C26 C23 C24 C27 61.1(5) . . . . ?
C22 C23 C24 C27 -65.3(5) . . . . ?
O7 C24 C27 C28 -6.2(5) . . . . ?
O6 C24 C27 C28 112.9(4) . . . . ?
C23 C24 C27 C28 -125.7(4) . . . . ?
C24 C27 C28 C29 -3.2(6) . . . . ?
C43 N1 C29 C28 -59.0(6) . . . . ?
N2A N1 C29 C28 110.4(10) . . . . ?
N2B N1 C29 C28 140.2(14) . . . . ?
C43 N1 C29 C30 69.3(6) . . . . ?
N2A N1 C29 C30 -121.3(10) . . . . ?
N2B N1 C29 C30 -91.5(14) . . . . ?
C27 C28 C29 N1 116.0(4) . . . . ?
C27 C28 C29 C30 -12.5(6) . . . . ?
C33 O8 C30 O7 96.8(4) . . . . ?
K1 O8 C30 O7 -87.0(4) . . . . ?
C33 O8 C30 C31 -18.7(5) . . . . ?
K1 O8 C30 C31 157.6(3) . . . . ?
C33 O8 C30 C29 -141.6(4) . . . . ?
K1 O8 C30 C29 34.7(4) . . . . ?
C24 O7 C30 O8 67.2(4) . . . . ?
C24 O7 C30 C31 -177.6(3) . . . . ?
C24 O7 C30 C29 -50.5(5) . . . . ?
N1 C29 C30 O8 148.6(3) . . . . ?
C28 C29 C30 O8 -83.9(4) . . . . ?
N1 C29 C30 O7 -90.6(4) . . . . ?
C28 C29 C30 O7 36.9(5) . . . . ?
N1 C29 C30 C31 31.7(5) . . . . ?
C28 C29 C30 C31 159.2(4) . . . . ?
O8 C30 C31 C32 27.2(5) . . . . ?
O7 C30 C31 C32 -91.1(4) . . . . ?
C29 C30 C31 C32 143.7(4) . . . . ?
C30 C31 C32 C33 -25.7(5) . . . . ?
C30 O8 C33 C34 -117.3(4) . . . . ?
K1 O8 C33 C34 65.9(4) . . . . ?
C30 O8 C33 C32 2.0(5) . . . . ?
K1 O8 C33 C32 -174.9(3) . . . . ?
C30 O8 C33 C35 123.3(4) . . . . ?
K1 O8 C33 C35 -53.6(4) . . . . ?
C31 C32 C33 O8 15.3(5) . . . . ?
C31 C32 C33 C34 132.2(4) . . . . ?
C31 C32 C33 C35 -100.4(4) . . . . ?
C39 O9 C35 C36 -53.9(5) . . . . ?
K1 O9 C35 C36 82.4(4) . . . . ?
C39 O9 C35 C33 -179.5(3) . . . . ?
K1 O9 C35 C33 -43.2(4) . . . . ?
O8 C33 C35 O9 60.1(4) . . . . ?
C34 C33 C35 O9 -57.2(4) . . . . ?
C32 C33 C35 O9 175.2(4) . . . . ?
O8 C33 C35 C36 -63.1(5) . . . . ?
C34 C33 C35 C36 179.6(4) . . . . ?
C32 C33 C35 C36 52.0(5) . . . . ?
O9 C35 C36 C37 48.2(5) . . . . ?
C33 C35 C36 C37 168.3(4) . . . . ?
C35 C36 C37 C38 -51.1(6) . . . . ?
K1 O10 C38 C37 104.5(3) . . . . ?
K1 O10 C38 C41 -135.6(4) . . . . ?
K1 O10 C38 C39 -12.3(4) . . . . ?
C36 C37 C38 O10 -60.7(5) . . . . ?
C36 C37 C38 C41 -179.9(5) . . . . ?
C36 C37 C38 C39 55.0(6) . . . . ?
C35 O9 C39 C40 -71.5(5) . . . . ?
K1 O9 C39 C40 148.3(4) . . . . ?
C35 O9 C39 C38 58.3(5) . . . . ?
K1 O9 C39 C38 -81.9(4) . . . . ?
C35 O9 C39 K1 140.2(4) . . . . ?
O10 C38 C39 O9 57.6(5) . . . . ?
C37 C38 C39 O9 -56.8(5) . . . . ?
C41 C38 C39 O9 179.1(4) . . . . ?
O10 C38 C39 C40 -175.5(5) . . . . ?
C37 C38 C39 C40 70.2(6) . . . . ?
C41 C38 C39 C40 -53.9(6) . . . . ?
O10 C38 C39 K1 10.7(4) . . . . ?
C37 C38 C39 K1 -103.7(3) . . . . ?
C41 C38 C39 K1 132.3(4) . . . . ?
O10 C38 C41 C42 65.0(7) . . . . ?
C37 C38 C41 C42 -178.4(6) . . . . ?
C39 C38 C41 C42 -55.3(8) . . . . ?
N2A N1 C43 C44 11.0(10) . . . . ?
N2B N1 C43 C44 -17.2(14) . . . . ?
C29 N1 C43 C44 -179.1(5) . . . . ?
N1 C43 C44 N3A -11.4(10) . . . . ?
N1 C43 C44 N3B 14.8(13) . . . . ?
N1 C43 C44 C45 179.0(5) . . . . ?
C43 C44 C45 C46 -7.2(8) . . . . ?
N3A C44 C45 C46 -175.7(11) . . . . ?
N3B C44 C45 C46 155.9(13) . . . . ?
C43 C44 C45 C50 175.5(5) . . . . ?
N3A C44 C45 C50 7.0(12) . . . . ?
N3B C44 C45 C50 -21.4(14) . . . . ?
C50 C45 C46 C47 1.2(8) . . . . ?
C44 C45 C46 C47 -176.2(5) . . . . ?
C45 C46 C47 C48 -0.6(8) . . . . ?
C46 C47 C48 C49 -1.3(8) . . . . ?
C46 C47 C48 Br1 176.4(4) . . . . ?
K1 Br1 C48 C49 -124.1(3) 4_464 . . . ?
K1 Br1 C48 C47 58.1(4) 4_464 . . . ?
C47 C48 C49 C50 2.5(8) . . . . ?
Br1 C48 C49 C50 -175.2(4) . . . . ?
C48 C49 C50 C45 -1.9(8) . . . . ?
C46 C45 C50 C49 0.1(8) . . . . ?
C44 C45 C50 C49 177.5(5) . . . . ?
C43 N1 N2A N3A -5.9(10) . . . . ?
C29 N1 N2A N3A -177.7(7) . . . . ?
N1 N2A N3A C44 -1.6(11) . . . . ?
C43 C44 N3A N2A 8.2(11) . . . . ?
C45 C44 N3A N2A 179.7(7) . . . . ?
C43 N1 N2B N3B 13.2(17) . . . . ?
C29 N1 N2B N3B 178.7(10) . . . . ?
N1 N2B N3B C44 -3.8(17) . . . . ?
C43 C44 N3B N2B -6.7(15) . . . . ?
C45 C44 N3B N2B -174.2(10) . . . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.049



# start Validation Reply Form
_vrf_PLAT987_I                   
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: After allowing for possible systematic errors, the Flack parameter does
not differ significantly from zero
;
# end Validation Reply Form
