# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Kari Rissanen'
_publ_contact_author_email       KARI.RISSANEN@JYU.FI

_publ_section_title              
;
The Role of Cation???? Interactions in Capsule Formation:
Co-crystals of Resorcinarenes and Alkyl Ammonium Salts
;
loop_
_publ_author_name
'Kari Rissanen'
'Sara Busi'
'Roland Frohlich'
'Heidi Saxell'

# Attachment 'CCDC690121.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 690121'

_audit_creation_date             2008-08-12T12:08:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C96.50 H142 Br N O24'
_chemical_formula_weight         1780.02
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   17.7258(4)
_cell_length_b                   17.7258(4)
_cell_length_c                   33.5699(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10547.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19790
_cell_measurement_theta_min      1.1
_cell_measurement_theta_max      25
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3820
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_T_max  0.8569

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_number            12802
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_full        22.5
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_reflns_number_total             9194
_reflns_number_gt                6502
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.1476P)²+31.7874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9194
_refine_ls_number_parameters     1095
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0938
_refine_ls_wR_factor_ref         0.2768
_refine_ls_wR_factor_gt          0.2376
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.07
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.01
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(2)
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 1.1910(8) 0.4141(8) 0.1493(4) 0.033(4) Uani 1 1 d . . .
O4 O 0.9856(7) 0.3339(7) 0.1055(3) 0.063(3) Uani 1 1 d . . .
H4 H 0.9671 0.3649 0.0893 0.094 Uiso 1 1 calc R . .
C2 C 1.1572(8) 0.3454(8) 0.1598(5) 0.046(5) Uani 1 1 d . . .
H2 H 1.1841 0.3154 0.1785 0.055 Uiso 1 1 calc R . .
C3 C 1.0932(8) 0.3174(8) 0.1471(4) 0.034(4) Uani 1 1 d . . .
C4 C 1.0525(8) 0.3616(10) 0.1200(5) 0.049(5) Uani 1 1 d . . .
C5 C 1.0802(8) 0.4315(8) 0.1066(4) 0.034(4) Uani 1 1 d . . .
H5 H 1.0546 0.4595 0.0867 0.041 Uiso 1 1 calc R . .
C6 C 1.1473(9) 0.4583(9) 0.1238(4) 0.043(4) Uani 1 1 d . . .
O6 O 1.1742(6) 0.5287(6) 0.1128(3) 0.049(3) Uani 1 1 d . . .
H6 H 1.1462 0.5469 0.0951 0.074 Uiso 1 1 calc R . .
C7 C 1.0633(8) 0.2399(7) 0.1600(5) 0.038(3) Uani 1 1 d . . .
H7 H 1.0264 0.2232 0.1393 0.046 Uiso 1 1 calc R . .
C8 C 1.0181(8) 0.2476(7) 0.2009(4) 0.034(4) Uani 1 1 d . . .
C9 C 1.0524(6) 0.2406(7) 0.2370(5) 0.037(3) Uani 1 1 d . . .
H9 H 1.1053 0.2318 0.237 0.044 Uiso 1 1 calc R . .
C10 C 1.0171(8) 0.2450(8) 0.2735(5) 0.041(4) Uani 1 1 d . . .
C11 C 0.9362(9) 0.2564(8) 0.2702(5) 0.046(4) Uani 1 1 d . . .
O11 O 0.8942(6) 0.2611(7) 0.3041(3) 0.061(3) Uani 1 1 d . . .
H11 H 0.917 0.2878 0.3209 0.091 Uiso 1 1 calc R . .
C12 C 0.8999(7) 0.2638(8) 0.2332(5) 0.046(4) Uani 1 1 d . . .
H12 H 0.8469 0.2712 0.2323 0.055 Uiso 1 1 calc R . .
C13A C 0.9394(9) 0.2604(8) 0.1992(5) 0.047(4) Uani 1 1 d . . .
O13 O 0.8988(6) 0.2688(7) 0.1633(3) 0.062(3) Uani 1 1 d . . .
H13 H 0.9063 0.3122 0.154 0.093 Uiso 1 1 calc R . .
C14 C 1.0557(8) 0.2365(9) 0.3123(5) 0.047(4) Uani 1 1 d . . .
H14 H 1.0165 0.2182 0.3314 0.057 Uiso 1 1 calc R . .
C15 C 1.0816(8) 0.3104(8) 0.3277(5) 0.034(3) Uani 1 1 d . . .
C16 C 1.1541(9) 0.3393(9) 0.3165(4) 0.041(4) Uani 1 1 d . . .
H16 H 1.1849 0.3105 0.2991 0.05 Uiso 1 1 calc R . .
C17 C 1.1814(8) 0.4096(10) 0.3308(5) 0.041(4) Uani 1 1 d . . .
C18 C 1.1372(8) 0.4482(8) 0.3572(5) 0.034(3) Uani 1 1 d . . .
O18 O 1.1641(6) 0.5150(6) 0.3717(3) 0.055(3) Uani 1 1 d . . .
H18 H 1.1848 0.5392 0.3531 0.082 Uiso 1 1 calc R . .
C19 C 1.0669(8) 0.4217(9) 0.3677(5) 0.045(4) Uani 1 1 d . . .
H19 H 1.0356 0.45 0.3851 0.054 Uiso 1 1 calc R . .
C20 C 1.0420(9) 0.3531(9) 0.3526(4) 0.040(4) Uani 1 1 d . . .
O20 O 0.9721(6) 0.3272(6) 0.3639(3) 0.047(3) Uani 1 1 d D . .
H20 H 0.9522 0.3581 0.3797 0.071 Uiso 1 1 calc RD . .
C21 C 1.2580(8) 0.4360(9) 0.3165(4) 0.041(4) Uani 1 1 d . . .
H21 H 1.2759 0.4725 0.3371 0.049 Uiso 1 1 calc R . .
C22 C 1.2539(7) 0.4799(7) 0.2787(4) 0.030(3) Uani 1 1 d . . .
C23 C 1.2599(6) 0.4476(7) 0.2419(5) 0.038(3) Uani 1 1 d . . .
H23 H 1.268 0.3947 0.2408 0.046 Uiso 1 1 calc R . .
C24 C 1.2551(8) 0.4867(8) 0.2057(4) 0.037(4) Uani 1 1 d . . .
C25 C 1.2404(9) 0.5631(8) 0.2073(5) 0.046(4) Uani 1 1 d . . .
O25 O 1.2368(6) 0.6094(6) 0.1737(3) 0.056(3) Uani 1 1 d . . .
H25 H 1.2253 0.5834 0.1537 0.083 Uiso 1 1 calc R . .
C26 C 1.2365(7) 0.5992(7) 0.2431(6) 0.051(4) Uani 1 1 d . . .
H26 H 1.2312 0.6525 0.2438 0.061 Uiso 1 1 calc R . .
C27 C 1.2403(9) 0.5588(9) 0.2784(4) 0.046(4) Uani 1 1 d . . .
O27 O 1.2325(7) 0.5961(5) 0.3140(3) 0.062(3) Uani 1 1 d D . .
H27 H 1.2301 0.6428 0.3097 0.093 Uiso 1 1 calc RD . .
C28 C 1.2654(8) 0.4440(8) 0.1643(5) 0.038(3) Uani 1 1 d . . .
H28 H 1.2818 0.4832 0.1447 0.046 Uiso 1 1 calc R . .
C29 C 1.1261(9) 0.1805(7) 0.1614(5) 0.044(4) Uani 1 1 d . . .
H29A H 1.1531 0.18 0.1356 0.052 Uiso 1 1 calc R . .
H29B H 1.1629 0.1944 0.1824 0.052 Uiso 1 1 calc R . .
C30 C 1.0954(10) 0.1017(7) 0.1700(6) 0.056(5) Uani 1 1 d . . .
H30A H 1.0658 0.1034 0.1949 0.067 Uiso 1 1 calc R . .
H30B H 1.0606 0.0872 0.1482 0.067 Uiso 1 1 calc R . .
C31 C 1.1539(9) 0.0431(8) 0.1739(6) 0.051(5) Uani 1 1 d . . .
H31B H 1.1871 0.0566 0.1965 0.061 Uiso 1 1 calc R . .
H31C H 1.1852 0.0436 0.1494 0.061 Uiso 1 1 calc R . .
C32 C 1.1254(11) -0.0353(9) 0.1803(7) 0.081(7) Uani 1 1 d . . .
H32A H 1.1681 -0.0705 0.1806 0.122 Uiso 1 1 calc R . .
H32B H 1.0909 -0.049 0.1586 0.122 Uiso 1 1 calc R . .
H32C H 1.0986 -0.0379 0.2058 0.122 Uiso 1 1 calc R . .
C33 C 1.1174(8) 0.1750(7) 0.3113(5) 0.036(4) Uani 1 1 d . . .
H33A H 1.1536 0.1879 0.2899 0.043 Uiso 1 1 calc R . .
H33B H 1.1453 0.1766 0.3368 0.043 Uiso 1 1 calc R . .
C34 C 1.0903(9) 0.0939(8) 0.3045(5) 0.044(4) Uani 1 1 d . . .
H34A H 1.0555 0.0802 0.3264 0.052 Uiso 1 1 calc R . .
H34B H 1.0612 0.0924 0.2794 0.052 Uiso 1 1 calc R . .
C35 C 1.1522(14) 0.0342(12) 0.3023(8) 0.103(9) Uani 1 1 d . . .
H35A H 1.1842 0.0437 0.2787 0.123 Uiso 1 1 calc R . .
H35B H 1.1846 0.0378 0.3263 0.123 Uiso 1 1 calc R . .
C36 C 1.1189(11) -0.0442(11) 0.2997(8) 0.086(7) Uani 1 1 d . . .
H36A H 1.1644 -0.0808 0.2981 0.128 Uiso 1 1 d . . .
H36B H 1.0922 -0.0468 0.2758 0.128 Uiso 1 1 d . . .
H36C H 1.0922 -0.0551 0.3233 0.128 Uiso 1 1 d . . .
C37 C 1.3183(8) 0.3723(9) 0.3156(5) 0.043(4) Uani 1 1 d . . .
H37A H 1.3058 0.3366 0.2938 0.052 Uiso 1 1 calc R . .
H37B H 1.3165 0.3441 0.341 0.052 Uiso 1 1 calc R . .
C38 C 1.4013(9) 0.4034(9) 0.3089(5) 0.049(4) Uani 1 1 d . . .
H38A H 1.4018 0.4363 0.2851 0.058 Uiso 1 1 calc R . .
H38B H 1.4159 0.4345 0.3322 0.058 Uiso 1 1 calc R . .
C39 C 1.4585(10) 0.3408(11) 0.3035(7) 0.079(7) Uani 1 1 d . . .
H39A H 1.445 0.3101 0.2799 0.095 Uiso 1 1 calc R . .
H39B H 1.4583 0.3074 0.3271 0.095 Uiso 1 1 calc R . .
C40 C 1.5368(9) 0.3749(12) 0.2979(8) 0.090(8) Uani 1 1 d . . .
H40A H 1.5741 0.344 0.312 0.135 Uiso 1 1 calc R . .
H40B H 1.5375 0.4263 0.3086 0.135 Uiso 1 1 calc R . .
H40C H 1.5492 0.3762 0.2694 0.135 Uiso 1 1 calc R . .
C41 C 1.3264(9) 0.3851(9) 0.1647(5) 0.047(4) Uani 1 1 d . . .
H41A H 1.3125 0.346 0.1844 0.057 Uiso 1 1 calc R . .
H41B H 1.3275 0.3606 0.1382 0.057 Uiso 1 1 calc R . .
C42 C 1.4033(9) 0.4119(9) 0.1740(5) 0.051(4) Uani 1 1 d . . .
H42A H 1.4029 0.4343 0.201 0.061 Uiso 1 1 calc R . .
H42B H 1.4166 0.4526 0.155 0.061 Uiso 1 1 calc R . .
C43 C 1.4631(9) 0.3531(10) 0.1724(6) 0.058(5) Uani 1 1 d . . .
H43A H 1.4579 0.326 0.1468 0.07 Uiso 1 1 calc R . .
H43B H 1.4527 0.3162 0.1939 0.07 Uiso 1 1 calc R . .
C44 C 1.5431(10) 0.3770(14) 0.1763(7) 0.093(8) Uani 1 1 d . . .
H44A H 1.5761 0.3328 0.1741 0.14 Uiso 1 1 calc R . .
H44B H 1.5507 0.401 0.2023 0.14 Uiso 1 1 calc R . .
H44C H 1.5554 0.413 0.1551 0.14 Uiso 1 1 calc R . .
C1B C 0.7152(8) 0.5369(7) 0.2730(4) 0.032(4) Uani 1 1 d . . .
C2B C 0.7148(6) 0.5743(7) 0.2363(5) 0.035(3) Uani 1 1 d . . .
H2B H 0.7109 0.6278 0.2367 0.042 Uiso 1 1 calc R . .
C3B C 0.7198(7) 0.5400(8) 0.2005(5) 0.036(4) Uani 1 1 d . . .
C4B C 0.7209(9) 0.4634(9) 0.1985(5) 0.044(4) Uani 1 1 d . . .
O4B O 0.7232(6) 0.4283(6) 0.1630(3) 0.058(3) Uani 1 1 d . . .
H4B H 0.7346 0.3828 0.1663 0.086 Uiso 1 1 calc R . .
C5B C 0.7200(7) 0.4207(7) 0.2338(6) 0.048(4) Uani 1 1 d . . .
H5B H 0.7199 0.3671 0.2324 0.057 Uiso 1 1 calc R . .
C6B C 0.7192(8) 0.4559(9) 0.2704(4) 0.041(4) Uani 1 1 d . . .
O6B O 0.7184(6) 0.4173(5) 0.3061(3) 0.050(3) Uani 1 1 d . . .
H6B H 0.7289 0.3718 0.3021 0.076 Uiso 1 1 calc R . .
C7B C 0.7163(8) 0.5857(8) 0.1597(5) 0.038(4) Uani 1 1 d . . .
H7B H 0.7018 0.5492 0.1383 0.046 Uiso 1 1 calc R . .
C8B C 0.7965(8) 0.6128(8) 0.1506(4) 0.034(4) Uani 1 1 d . . .
C9B C 0.8248(10) 0.6836(8) 0.1614(5) 0.047(5) Uani 1 1 d . . .
H9B H 0.792 0.7151 0.1764 0.057 Uiso 1 1 calc R . .
C10B C 0.8933(7) 0.7119(7) 0.1530(4) 0.023(3) Uani 1 1 d . . .
C11B C 0.9403(9) 0.6642(9) 0.1323(5) 0.046(4) Uani 1 1 d . . .
O11B O 1.0158(7) 0.6817(7) 0.1222(4) 0.065(4) Uani 1 1 d . . .
H11B H 1.0327 0.7139 0.1382 0.098 Uiso 1 1 calc R . .
C12B C 0.9158(9) 0.5924(9) 0.1200(5) 0.048(5) Uani 1 1 d . . .
H12B H 0.9484 0.561 0.1049 0.057 Uiso 1 1 calc R . .
C13B C 0.8455(9) 0.5680(9) 0.1296(4) 0.039(4) Uani 1 1 d . . .
O13B O 0.8261(7) 0.4953(6) 0.1169(4) 0.065(4) Uani 1 1 d . . .
H13B H 0.7889 0.4799 0.1301 0.098 Uiso 1 1 calc R . .
C14B C 0.9244(8) 0.7871(8) 0.1660(5) 0.037(4) Uani 1 1 d . . .
H14B H 0.9629 0.8022 0.1457 0.045 Uiso 1 1 calc R . .
C15B C 0.9644(8) 0.7849(7) 0.2060(4) 0.035(4) Uani 1 1 d . . .
C16B C 0.9246(6) 0.7825(6) 0.2411(5) 0.033(3) Uani 1 1 d . . .
H16B H 0.8711 0.7814 0.24 0.04 Uiso 1 1 calc R . .
C17B C 0.9604(7) 0.7816(7) 0.2794(4) 0.028(3) Uani 1 1 d . . .
C18B C 1.0382(8) 0.7787(8) 0.2790(4) 0.036(4) Uani 1 1 d . . .
O18B O 1.0756(5) 0.7751(6) 0.3149(3) 0.051(3) Uani 1 1 d . . .
H18B H 1.065 0.7343 0.3264 0.077 Uiso 1 1 calc R . .
C19B C 1.0778(7) 0.7788(7) 0.2427(6) 0.050(4) Uani 1 1 d . . .
H19B H 1.1314 0.7778 0.2432 0.06 Uiso 1 1 calc R . .
C20B C 1.0415(9) 0.7801(8) 0.2069(5) 0.041(4) Uani 1 1 d . . .
O20B O 1.0817(6) 0.7834(6) 0.1722(3) 0.058(3) Uani 1 1 d . . .
H20B H 1.128 0.7836 0.1774 0.088 Uiso 1 1 calc R . .
C21B C 0.9128(8) 0.7837(9) 0.3176(4) 0.042(4) Uani 1 1 d . . .
H21B H 0.9482 0.798 0.3396 0.05 Uiso 1 1 calc R . .
C22B C 0.8864(9) 0.7028(8) 0.3271(4) 0.040(4) Uani 1 1 d . . .
C23B C 0.8132(7) 0.6766(9) 0.3161(5) 0.030(4) Uani 1 1 d . . .
H23B H 0.7806 0.7099 0.3021 0.036 Uiso 1 1 calc R . .
C24B C 0.7883(9) 0.6065(9) 0.3246(5) 0.043(4) Uani 1 1 d . . .
C25B C 0.8380(10) 0.5592(8) 0.3437(5) 0.043(4) Uani 1 1 d . . .
O25B O 0.8207(6) 0.4831(6) 0.3537(3) 0.061(3) Uani 1 1 d . . .
H25B H 0.7886 0.4661 0.3376 0.091 Uiso 1 1 calc R . .
C26B C 0.9091(11) 0.5801(8) 0.3553(5) 0.048(4) Uani 1 1 d . . .
H26B H 0.9415 0.5448 0.3681 0.057 Uiso 1 1 calc R . .
C27B C 0.9324(9) 0.6513(9) 0.3485(5) 0.044(4) Uani 1 1 d . . .
O27B O 1.0056(6) 0.6739(6) 0.3597(3) 0.059(3) Uani 1 1 d . . .
H27B H 1.0168 0.6542 0.3817 0.088 Uiso 1 1 calc R . .
C28B C 0.7116(8) 0.5782(8) 0.3115(5) 0.039(4) Uani 1 1 d . . .
H28B H 0.6951 0.5407 0.332 0.047 Uiso 1 1 calc R . .
C29B C 0.6549(7) 0.6461(8) 0.1615(4) 0.037(4) Uani 1 1 d . . .
H29C H 0.666 0.6806 0.1839 0.044 Uiso 1 1 calc R . .
H29D H 0.6566 0.6762 0.1366 0.044 Uiso 1 1 calc R . .
C30B C 0.5786(9) 0.6163(9) 0.1665(5) 0.050(5) Uani 1 1 d . . .
H30C H 0.565 0.5889 0.1418 0.06 Uiso 1 1 calc R . .
H30D H 0.5799 0.5788 0.1883 0.06 Uiso 1 1 calc R . .
C31B C 0.5213(11) 0.6673(11) 0.1747(7) 0.075(6) Uani 1 1 d . . .
H31E H 0.5206 0.7051 0.1531 0.09 Uiso 1 1 calc R . .
H31F H 0.5349 0.6943 0.1995 0.09 Uiso 1 1 calc R . .
C32B C 0.4398(9) 0.6371(12) 0.1798(7) 0.085(7) Uani 1 1 d . . .
H32D H 0.4054 0.6794 0.1844 0.128 Uiso 1 1 calc R . .
H32E H 0.4379 0.6025 0.2025 0.128 Uiso 1 1 calc R . .
H32F H 0.4246 0.6102 0.1555 0.128 Uiso 1 1 calc R . .
C33B C 0.8602(8) 0.8516(9) 0.1657(5) 0.044(4) Uani 1 1 d . . .
H33C H 0.8323 0.8494 0.1402 0.053 Uiso 1 1 calc R . .
H33D H 0.8239 0.8416 0.1875 0.053 Uiso 1 1 calc R . .
C34B C 0.8931(10) 0.9290(8) 0.1709(5) 0.055(5) Uani 1 1 d . . .
H34C H 0.924 0.9292 0.1954 0.065 Uiso 1 1 calc R . .
H34D H 0.9274 0.939 0.1482 0.065 Uiso 1 1 calc R . .
C35B C 0.8417(10) 0.9877(9) 0.1733(6) 0.062(5) Uani 1 1 d . . .
H35C H 0.807 0.9767 0.1956 0.074 Uiso 1 1 calc R . .
H35D H 0.8111 0.9871 0.1486 0.074 Uiso 1 1 calc R . .
C36B C 0.8717(13) 1.0689(12) 0.1790(8) 0.096(7) Uani 1 1 d . . .
H36D H 0.8293 1.1043 0.1795 0.145 Uiso 1 1 calc R . .
H36E H 0.9055 1.0818 0.1569 0.145 Uiso 1 1 calc R . .
H36F H 0.8995 1.0721 0.2042 0.145 Uiso 1 1 calc R . .
C37B C 0.8543(9) 0.8447(8) 0.3163(4) 0.042(4) Uani 1 1 d . . .
H37C H 0.8246 0.8436 0.3412 0.05 Uiso 1 1 calc R . .
H37D H 0.8193 0.8347 0.2939 0.05 Uiso 1 1 calc R . .
C38B C 0.8886(9) 0.9220(8) 0.3111(6) 0.052(5) Uani 1 1 d . . .
H38C H 0.9279 0.9196 0.2902 0.063 Uiso 1 1 calc R . .
H38D H 0.9134 0.937 0.3364 0.063 Uiso 1 1 calc R . .
C39B C 0.8275(10) 0.9853(9) 0.2991(6) 0.056(5) Uani 1 1 d . . .
H39C H 0.8052 0.9726 0.2729 0.067 Uiso 1 1 calc R . .
H39D H 0.7864 0.986 0.3191 0.067 Uiso 1 1 calc R . .
C40B C 0.8645(11) 1.0631(9) 0.2970(6) 0.068(6) Uani 1 1 d . . .
H40D H 0.8263 1.1009 0.2901 0.102 Uiso 1 1 calc R . .
H40E H 0.904 1.0627 0.2766 0.102 Uiso 1 1 calc R . .
H40F H 0.8867 1.0755 0.3229 0.102 Uiso 1 1 calc R . .
C41B C 0.6522(9) 0.6399(9) 0.3110(5) 0.049(4) Uani 1 1 d . . .
H41C H 0.6616 0.6745 0.2884 0.059 Uiso 1 1 calc R . .
H41D H 0.6549 0.6695 0.336 0.059 Uiso 1 1 calc R . .
C42B C 0.5719(8) 0.6037(9) 0.3068(5) 0.045(4) Uani 1 1 d . . .
H42C H 0.561 0.5731 0.3308 0.055 Uiso 1 1 calc R . .
H42D H 0.5715 0.5695 0.2835 0.055 Uiso 1 1 calc R . .
C43B C 0.5072(9) 0.6661(10) 0.3015(6) 0.060(5) Uani 1 1 d . . .
H43C H 0.5073 0.7007 0.3246 0.072 Uiso 1 1 calc R . .
H43D H 0.5168 0.6961 0.2772 0.072 Uiso 1 1 calc R . .
C44B C 0.4316(10) 0.6272(11) 0.2983(7) 0.075(6) Uani 1 1 d . . .
H44D H 0.3919 0.6651 0.2946 0.113 Uiso 1 1 calc R . .
H44E H 0.4217 0.5988 0.3228 0.113 Uiso 1 1 calc R . .
H44F H 0.432 0.5926 0.2756 0.113 Uiso 1 1 calc R . .
Br1 Br 0.68339(8) 0.81679(8) 0.23879(8) 0.0519(4) Uani 1 1 d . . .
N1 N 0.9870(5) 0.5138(5) 0.2407(4) 0.049(3) Uiso 1 1 d D . .
C1CB C 1.018(2) 0.498(2) 0.1992(6) 0.141(8) Uani 0.5 1 d PD A 1
H1C1 H 1.0054 0.5397 0.1814 0.212 Uiso 0.5 1 calc PR A 1
H1C2 H 0.9953 0.4511 0.1889 0.212 Uiso 0.5 1 calc PR A 1
H1C3 H 1.0728 0.4919 0.2005 0.212 Uiso 0.5 1 calc PR A 1
C2CB C 0.998(2) 0.4444(14) 0.2668(9) 0.141(8) Uani 0.5 1 d PD A 1
H2C1 H 0.9857 0.4572 0.2945 0.212 Uiso 0.5 1 calc PR A 1
H2C2 H 1.05 0.4271 0.2651 0.212 Uiso 0.5 1 calc PR A 1
H2C3 H 0.9638 0.4042 0.2577 0.212 Uiso 0.5 1 calc PR A 1
C3CB C 0.9038(9) 0.534(2) 0.2379(12) 0.141(8) Uani 0.5 1 d PD A 1
H3C1 H 0.8862 0.5526 0.2638 0.212 Uiso 0.5 1 calc PR A 1
H3C2 H 0.8747 0.4895 0.2303 0.212 Uiso 0.5 1 calc PR A 1
H3C3 H 0.8969 0.5737 0.2178 0.212 Uiso 0.5 1 calc PR A 1
C4CB C 1.030(2) 0.5799(16) 0.2592(10) 0.141(8) Uani 0.5 1 d PD A 1
H4C1 H 1.0102 0.5902 0.2858 0.212 Uiso 0.5 1 calc PR A 1
H4C2 H 1.024 0.6247 0.2424 0.212 Uiso 0.5 1 calc PR A 1
H4C3 H 1.0838 0.5671 0.2611 0.212 Uiso 0.5 1 calc PR A 1
C1CC C 1.004(2) 0.480(2) 0.2001(6) 0.141(8) Uani 0.5 1 d PD A 2
H1C4 H 1.0271 0.4299 0.2035 0.212 Uiso 0.5 1 calc PR A 2
H1C5 H 1.0385 0.5126 0.1855 0.212 Uiso 0.5 1 calc PR A 2
H1C6 H 0.9567 0.4743 0.185 0.212 Uiso 0.5 1 calc PR A 2
C2CC C 1.0585(13) 0.515(2) 0.2659(10) 0.141(8) Uani 0.5 1 d PD A 2
H2C4 H 1.081 0.4642 0.2662 0.212 Uiso 0.5 1 calc PR A 2
H2C5 H 1.046 0.53 0.2932 0.212 Uiso 0.5 1 calc PR A 2
H2C6 H 1.0946 0.5506 0.2545 0.212 Uiso 0.5 1 calc PR A 2
C3CC C 0.956(2) 0.5932(11) 0.2361(12) 0.141(8) Uani 0.5 1 d PD A 2
H3C4 H 0.9397 0.612 0.2621 0.212 Uiso 0.5 1 calc PR A 2
H3C5 H 0.9135 0.5927 0.2176 0.212 Uiso 0.5 1 calc PR A 2
H3C6 H 0.996 0.6262 0.2256 0.212 Uiso 0.5 1 calc PR A 2
C4CC C 0.9279(17) 0.4648(19) 0.2619(10) 0.141(8) Uani 0.5 1 d PD A 2
H4C4 H 0.9467 0.413 0.2642 0.212 Uiso 0.5 1 calc PR A 2
H4C5 H 0.8809 0.465 0.2464 0.212 Uiso 0.5 1 calc PR A 2
H4C6 H 0.9183 0.4852 0.2885 0.212 Uiso 0.5 1 calc PR A 2
O1M O 0.7455(7) 0.2801(6) 0.1633(5) 0.087(5) Uani 1 1 d . . .
H1M H 0.7917 0.2697 0.1637 0.131 Uiso 1 1 calc R . .
C2M C 0.7031(8) 0.2145(9) 0.1726(6) 0.056(5) Uani 1 1 d . . .
H2MA H 0.6491 0.2264 0.1717 0.085 Uiso 1 1 calc R . .
H2MB H 0.7164 0.197 0.1994 0.085 Uiso 1 1 calc R . .
H2MC H 0.7144 0.1748 0.1532 0.085 Uiso 1 1 calc R . .
O3M O 0.7431(7) 0.2717(7) 0.2949(5) 0.094(5) Uani 1 1 d . . .
H3M H 0.7722 0.2767 0.3144 0.141 Uiso 1 1 calc R . .
C4M C 0.6977(13) 0.2158(13) 0.3013(8) 0.097(8) Uani 1 1 d . . .
H4MA H 0.7103 0.174 0.2833 0.146 Uiso 1 1 calc R . .
H4MB H 0.6457 0.232 0.2964 0.146 Uiso 1 1 calc R . .
H4MC H 0.7028 0.199 0.329 0.146 Uiso 1 1 calc R . .
O5M O 1.2232(6) 0.7506(6) 0.3147(5) 0.078(4) Uani 1 1 d . . .
H5M H 1.1898 0.751 0.2969 0.117 Uiso 1 1 calc R . .
C6M C 1.2801(13) 0.7933(12) 0.3035(8) 0.102(9) Uani 1 1 d . . .
H6MA H 1.3023 0.7728 0.279 0.153 Uiso 1 1 calc R . .
H6MB H 1.3184 0.7942 0.3246 0.153 Uiso 1 1 calc R . .
H6MC H 1.2621 0.8447 0.2985 0.153 Uiso 1 1 calc R . .
O7M O 1.2274(7) 0.7598(7) 0.1811(5) 0.094(5) Uani 1 1 d . . .
H7M H 1.2396 0.7152 0.1867 0.141 Uiso 1 1 calc R . .
C8M C 1.2921(10) 0.8030(9) 0.1761(6) 0.060(5) Uani 1 1 d . . .
H8MA H 1.2785 0.8522 0.1648 0.09 Uiso 1 1 calc R . .
H8MB H 1.3267 0.777 0.1579 0.09 Uiso 1 1 calc R . .
H8MC H 1.3168 0.8103 0.2019 0.09 Uiso 1 1 calc R . .
O1W O 0.9145(11) 0.4172(11) 0.0551(5) 0.136(7) Uani 1 1 d . . .
O2W O 0.8864(7) 0.4076(7) 0.4151(4) 0.073(4) Uani 1 1 d . . .
O3W O 1.0902(6) 0.6105(6) 0.0635(3) 0.056(3) Uani 1 1 d . . .
O9M O 1.0887(18) 0.5854(15) 0.4255(7) 0.098(9) Uani 0.5 1 d PU B 1
H9M H 1.1146 0.5627 0.4083 0.148 Uiso 0.5 1 calc PR B 1
C10M C 1.119(3) 0.647(2) 0.4336(10) 0.098(9) Uani 0.5 1 d PU B 1
H10A H 1.1119 0.6817 0.4113 0.148 Uiso 0.5 1 calc PR B 1
H10B H 1.1729 0.6389 0.4382 0.148 Uiso 0.5 1 calc PR B 1
H10C H 1.0956 0.6677 0.4576 0.148 Uiso 0.5 1 calc PR B 1
O4W O 1.1965(15) 0.6904(18) 0.483(4) 0.28(3) Uani 0.5 1 d P C 2


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C6 1.39(2) . ?
C1 C2 1.40(2) . ?
C1 C28 1.51(2) . ?
O4 C4 1.373(19) . ?
O4 H4 0.84 . ?
C2 C3 1.31(2) . ?
C2 H2 0.95 . ?
C3 C4 1.40(2) . ?
C3 C7 1.54(2) . ?
C4 C5 1.41(2) . ?
C5 C6 1.40(2) . ?
C5 H5 0.95 . ?
C6 O6 1.386(17) . ?
O6 H6 0.84 . ?
C7 C29 1.533(19) . ?
C7 C8 1.60(2) . ?
C7 H7 1 . ?
C8 C9 1.36(2) . ?
C8 C13A 1.41(2) . ?
C9 C10 1.38(2) . ?
C9 H9 0.95 . ?
C10 C11 1.45(2) . ?
C10 C14 1.48(2) . ?
C11 O11 1.364(17) . ?
C11 C12 1.40(2) . ?
O11 H11 0.84 . ?
C12 C13A 1.34(2) . ?
C12 H12 0.95 . ?
C13A O13 1.412(19) . ?
O13 H13 0.84 . ?
C14 C15 1.48(2) . ?
C14 C33 1.545(19) . ?
C14 H14 1 . ?
C15 C20 1.33(2) . ?
C15 C16 1.43(2) . ?
C16 C17 1.42(2) . ?
C16 H16 0.95 . ?
C17 C18 1.37(2) . ?
C17 C21 1.51(2) . ?
C18 O18 1.365(17) . ?
C18 C19 1.38(2) . ?
O18 H18 0.84 . ?
C19 C20 1.39(2) . ?
C19 H19 0.95 . ?
C20 O20 1.376(17) . ?
O20 H20 0.84 . ?
C21 C22 1.491(19) . ?
C21 C37 1.55(2) . ?
C21 H21 1 . ?
C22 C23 1.37(2) . ?
C22 C27 1.42(2) . ?
C23 C24 1.40(2) . ?
C23 H23 0.95 . ?
C24 C25 1.38(2) . ?
C24 C28 1.593(19) . ?
C25 C26 1.36(2) . ?
C25 O25 1.399(18) . ?
O25 H25 0.84 . ?
C26 C27 1.39(2) . ?
C26 H26 0.95 . ?
C27 O27 1.371(17) . ?
O27 H27 0.84 . ?
C28 C41 1.50(2) . ?
C28 H28 1 . ?
C29 C30 1.526(19) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.47(2) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.50(2) . ?
C31 H31B 0.99 . ?
C31 H31C 0.99 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.532(19) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.53(2) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.51(3) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 1.037 . ?
C36 H36B 0.9312 . ?
C36 H36C 0.943 . ?
C37 C38 1.59(2) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.51(2) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.53(2) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.48(2) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.49(2) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.49(2) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C1B C2B 1.40(2) . ?
C1B C6B 1.44(2) . ?
C1B C28B 1.487(19) . ?
C2B C3B 1.35(2) . ?
C2B H2B 0.95 . ?
C3B C4B 1.36(2) . ?
C3B C7B 1.59(2) . ?
C4B O4B 1.344(18) . ?
C4B C5B 1.41(2) . ?
O4B H4B 0.84 . ?
C5B C6B 1.38(2) . ?
C5B H5B 0.95 . ?
C6B O6B 1.380(17) . ?
O6B H6B 0.84 . ?
C7B C8B 1.53(2) . ?
C7B C29B 1.528(19) . ?
C7B H7B 1 . ?
C8B C13B 1.37(2) . ?
C8B C9B 1.40(2) . ?
C9B C10B 1.34(2) . ?
C9B H9B 0.95 . ?
C10B C11B 1.38(2) . ?
C10B C14B 1.507(19) . ?
C11B C12B 1.41(2) . ?
C11B O11B 1.414(19) . ?
O11B H11B 0.84 . ?
C12B C13B 1.36(2) . ?
C12B H12B 0.95 . ?
C13B O13B 1.399(18) . ?
O13B H13B 0.84 . ?
C14B C15B 1.52(2) . ?
C14B C33B 1.61(2) . ?
C14B H14B 1 . ?
C15B C16B 1.374(19) . ?
C15B C20B 1.37(2) . ?
C16B C17B 1.433(19) . ?
C16B H16B 0.95 . ?
C17B C18B 1.380(19) . ?
C17B C21B 1.538(19) . ?
C18B O18B 1.378(16) . ?
C18B C19B 1.41(2) . ?
O18B H18B 0.84 . ?
C19B C20B 1.36(2) . ?
C19B H19B 0.95 . ?
C20B O20B 1.366(17) . ?
O20B H20B 0.84 . ?
C21B C37B 1.50(2) . ?
C21B C22B 1.54(2) . ?
C21B H21B 1 . ?
C22B C27B 1.42(2) . ?
C22B C23B 1.43(2) . ?
C23B C24B 1.35(2) . ?
C23B H23B 0.95 . ?
C24B C25B 1.37(2) . ?
C24B C28B 1.51(2) . ?
C25B C26B 1.37(2) . ?
C25B O25B 1.423(18) . ?
O25B H25B 0.84 . ?
C26B C27B 1.35(2) . ?
C26B H26B 0.95 . ?
C27B O27B 1.409(19) . ?
O27B H27B 0.84 . ?
C28B C41B 1.52(2) . ?
C28B H28B 1 . ?
C29B C30B 1.46(2) . ?
C29B H29C 0.99 . ?
C29B H29D 0.99 . ?
C30B C31B 1.39(2) . ?
C30B H30C 0.99 . ?
C30B H30D 0.99 . ?
C31B C32B 1.55(2) . ?
C31B H31E 0.99 . ?
C31B H31F 0.99 . ?
C32B H32D 0.98 . ?
C32B H32E 0.98 . ?
C32B H32F 0.98 . ?
C33B C34B 1.50(2) . ?
C33B H33C 0.99 . ?
C33B H33D 0.99 . ?
C34B C35B 1.39(2) . ?
C34B H34C 0.99 . ?
C34B H34D 0.99 . ?
C35B C36B 1.55(3) . ?
C35B H35C 0.99 . ?
C35B H35D 0.99 . ?
C36B H36D 0.98 . ?
C36B H36E 0.98 . ?
C36B H36F 0.98 . ?
C37B C38B 1.51(2) . ?
C37B H37C 0.99 . ?
C37B H37D 0.99 . ?
C38B C39B 1.61(2) . ?
C38B H38C 0.99 . ?
C38B H38D 0.99 . ?
C39B C40B 1.53(2) . ?
C39B H39C 0.99 . ?
C39B H39D 0.99 . ?
C40B H40D 0.98 . ?
C40B H40E 0.98 . ?
C40B H40F 0.98 . ?
C41B C42B 1.57(2) . ?
C41B H41C 0.99 . ?
C41B H41D 0.99 . ?
C42B C43B 1.60(2) . ?
C42B H42C 0.99 . ?
C42B H42D 0.99 . ?
C43B C44B 1.51(2) . ?
C43B H43C 0.99 . ?
C43B H43D 0.99 . ?
C44B H44D 0.98 . ?
C44B H44E 0.98 . ?
C44B H44F 0.98 . ?
N1 C3CC 1.517(9) . ?
N1 C1CC 1.521(9) . ?
N1 C2CB 1.522(9) . ?
N1 C3CB 1.522(9) . ?
N1 C2CC 1.524(9) . ?
N1 C1CB 1.524(9) . ?
N1 C4CB 1.530(9) . ?
N1 C4CC 1.536(9) . ?
C1CB H1C1 0.98 . ?
C1CB H1C2 0.98 . ?
C1CB H1C3 0.98 . ?
C2CB H2C1 0.98 . ?
C2CB H2C2 0.98 . ?
C2CB H2C3 0.98 . ?
C3CB H3C1 0.98 . ?
C3CB H3C2 0.98 . ?
C3CB H3C3 0.98 . ?
C4CB H4C1 0.98 . ?
C4CB H4C2 0.98 . ?
C4CB H4C3 0.98 . ?
C1CC H1C4 0.98 . ?
C1CC H1C5 0.98 . ?
C1CC H1C6 0.98 . ?
C2CC H2C4 0.98 . ?
C2CC H2C5 0.98 . ?
C2CC H2C6 0.98 . ?
C3CC H3C4 0.98 . ?
C3CC H3C5 0.98 . ?
C3CC H3C6 0.98 . ?
C4CC H4C4 0.98 . ?
C4CC H4C5 0.98 . ?
C4CC H4C6 0.98 . ?
O1M C2M 1.420(19) . ?
O1M H1M 0.84 . ?
C2M H2MA 0.98 . ?
C2M H2MB 0.98 . ?
C2M H2MC 0.98 . ?
O3M C4M 1.30(3) . ?
O3M H3M 0.84 . ?
C4M H4MA 0.98 . ?
C4M H4MB 0.98 . ?
C4M H4MC 0.98 . ?
O5M C6M 1.32(2) . ?
O5M H5M 0.84 . ?
C6M H6MA 0.98 . ?
C6M H6MB 0.98 . ?
C6M H6MC 0.98 . ?
O7M C8M 1.390(19) . ?
O7M H7M 0.84 . ?
C8M H8MA 0.98 . ?
C8M H8MB 0.98 . ?
C8M H8MC 0.98 . ?
O9M C10M 1.24(4) . ?
O9M H9M 0.84 . ?
C10M H10A 0.98 . ?
C10M H10B 0.98 . ?
C10M H10C 0.98 . ?

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
C6 C1 C2 113.8(14) . . ?
C6 C1 C28 119.6(13) . . ?
C2 C1 C28 126.5(14) . . ?
C4 O4 H4 109.5 . . ?
C3 C2 C1 128.1(15) . . ?
C3 C2 H2 116 . . ?
C1 C2 H2 115.9 . . ?
C2 C3 C4 116.5(14) . . ?
C2 C3 C7 123.1(14) . . ?
C4 C3 C7 120.4(13) . . ?
O4 C4 C3 118.4(15) . . ?
O4 C4 C5 120.2(15) . . ?
C3 C4 C5 121.3(14) . . ?
C4 C5 C6 117.6(14) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 O6 118.6(14) . . ?
C1 C6 C5 122.2(14) . . ?
O6 C6 C5 119.1(14) . . ?
C6 O6 H6 109.5 . . ?
C29 C7 C3 111.9(12) . . ?
C29 C7 C8 113.4(12) . . ?
C3 C7 C8 109.8(11) . . ?
C29 C7 H7 107.1 . . ?
C3 C7 H7 107.1 . . ?
C8 C7 H7 107.1 . . ?
C9 C8 C13A 119.5(13) . . ?
C9 C8 C7 122.2(12) . . ?
C13A C8 C7 118.3(13) . . ?
C8 C9 C10 125.7(11) . . ?
C8 C9 H9 117.1 . . ?
C10 C9 H9 117.2 . . ?
C9 C10 C11 112.7(14) . . ?
C9 C10 C14 124.6(13) . . ?
C11 C10 C14 122.6(14) . . ?
O11 C11 C12 118.8(13) . . ?
O11 C11 C10 118.9(14) . . ?
C12 C11 C10 122.3(13) . . ?
C11 O11 H11 109.4 . . ?
C13A C12 C11 120.6(12) . . ?
C13A C12 H12 119.6 . . ?
C11 C12 H12 119.7 . . ?
C12 C13A C8 119.2(15) . . ?
C12 C13A O13 117.2(13) . . ?
C8 C13A O13 123.6(14) . . ?
C13A O13 H13 109.5 . . ?
C10 C14 C15 111.0(13) . . ?
C10 C14 C33 112.4(13) . . ?
C15 C14 C33 114.3(12) . . ?
C10 C14 H14 106.1 . . ?
C15 C14 H14 106.1 . . ?
C33 C14 H14 106.1 . . ?
C20 C15 C16 115.7(14) . . ?
C20 C15 C14 124.1(14) . . ?
C16 C15 C14 120.2(13) . . ?
C17 C16 C15 122.1(15) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 117.6(14) . . ?
C18 C17 C21 124.4(15) . . ?
C16 C17 C21 118.0(14) . . ?
O18 C18 C17 117.6(14) . . ?
O18 C18 C19 121.5(13) . . ?
C17 C18 C19 120.9(14) . . ?
C18 O18 H18 109.5 . . ?
C18 C19 C20 119.6(15) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 O20 117.3(15) . . ?
C15 C20 C19 124.1(15) . . ?
O20 C20 C19 118.6(14) . . ?
C20 O20 H20 109.5 . . ?
C22 C21 C17 112.7(12) . . ?
C22 C21 C37 113.3(12) . . ?
C17 C21 C37 113.5(13) . . ?
C22 C21 H21 105.4 . . ?
C17 C21 H21 105.4 . . ?
C37 C21 H21 105.4 . . ?
C23 C22 C27 114.8(13) . . ?
C23 C22 C21 123.2(12) . . ?
C27 C22 C21 122.0(12) . . ?
C22 C23 C24 125.0(11) . . ?
C22 C23 H23 117.5 . . ?
C24 C23 H23 117.5 . . ?
C25 C24 C23 117.5(13) . . ?
C25 C24 C28 121.5(14) . . ?
C23 C24 C28 121.0(12) . . ?
C26 C25 C24 120.4(15) . . ?
C26 C25 O25 115.7(13) . . ?
C24 C25 O25 123.5(14) . . ?
C25 O25 H25 109.5 . . ?
C25 C26 C27 120.5(12) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
O27 C27 C26 119.3(13) . . ?
O27 C27 C22 119.1(13) . . ?
C26 C27 C22 121.5(13) . . ?
C27 O27 H27 109.5 . . ?
C41 C28 C1 112.8(12) . . ?
C41 C28 C24 113.9(12) . . ?
C1 C28 C24 111.0(11) . . ?
C41 C28 H28 106.2 . . ?
C1 C28 H28 106.2 . . ?
C24 C28 H28 106.2 . . ?
C30 C29 C7 112.0(12) . . ?
C30 C29 H29A 109.2 . . ?
C7 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C7 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 114.3(14) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 115.6(14) . . ?
C30 C31 H31B 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C30 C31 H31C 108.4 . . ?
C32 C31 H31C 108.4 . . ?
H31B C31 H31C 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C14 116.3(12) . . ?
C34 C33 H33A 108.2 . . ?
C14 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C14 C33 H33B 108.2 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 115.6(14) . . ?
C35 C34 H34A 108.4 . . ?
C33 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C33 C34 H34B 108.4 . . ?
H34A C34 H34B 107.4 . . ?
C36 C35 C34 111.0(18) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108 . . ?
C35 C36 H36A 105.8 . . ?
C35 C36 H36B 107.1 . . ?
H36A C36 H36B 108.7 . . ?
C35 C36 H36C 109.6 . . ?
H36A C36 H36C 107.8 . . ?
H36B C36 H36C 117.3 . . ?
C21 C37 C38 112.8(12) . . ?
C21 C37 H37A 109 . . ?
C38 C37 H37A 109 . . ?
C21 C37 H37B 109 . . ?
C38 C37 H37B 109 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C37 112.5(14) . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C40 109.5(15) . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
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 C28 116.2(13) . . ?
C42 C41 H41A 108.2 . . ?
C28 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
C28 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 115.1(14) . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 118.5(16) . . ?
C42 C43 H43A 107.7 . . ?
C44 C43 H43A 107.7 . . ?
C42 C43 H43B 107.7 . . ?
C44 C43 H43B 107.7 . . ?
H43A C43 H43B 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2B C1B C6B 114.8(12) . . ?
C2B C1B C28B 122.1(12) . . ?
C6B C1B C28B 123.1(13) . . ?
C3B C2B C1B 124.7(11) . . ?
C3B C2B H2B 117.6 . . ?
C1B C2B H2B 117.6 . . ?
C2B C3B C4B 119.7(14) . . ?
C2B C3B C7B 122.3(13) . . ?
C4B C3B C7B 117.8(13) . . ?
O4B C4B C3B 120.4(14) . . ?
O4B C4B C5B 119.9(13) . . ?
C3B C4B C5B 119.6(14) . . ?
C4B O4B H4B 109.5 . . ?
C6B C5B C4B 120.6(12) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C5B C6B O6B 123.4(14) . . ?
C5B C6B C1B 120.4(13) . . ?
O6B C6B C1B 116.1(13) . . ?
C6B O6B H6B 109.5 . . ?
C8B C7B C29B 116.7(12) . . ?
C8B C7B C3B 107.1(11) . . ?
C29B C7B C3B 110.5(12) . . ?
C8B C7B H7B 107.4 . . ?
C29B C7B H7B 107.4 . . ?
C3B C7B H7B 107.4 . . ?
C13B C8B C9B 115.2(14) . . ?
C13B C8B C7B 120.6(13) . . ?
C9B C8B C7B 124.2(14) . . ?
C10B C9B C8B 127.2(16) . . ?
C10B C9B H9B 116.4 . . ?
C8B C9B H9B 116.4 . . ?
C9B C10B C11B 115.1(13) . . ?
C9B C10B C14B 126.9(13) . . ?
C11B C10B C14B 117.9(12) . . ?
C10B C11B C12B 121.2(14) . . ?
C10B C11B O11B 124.0(13) . . ?
C12B C11B O11B 114.8(15) . . ?
C11B O11B H11B 109.5 . . ?
C13B C12B C11B 120.1(15) . . ?
C13B C12B H12B 120 . . ?
C11B C12B H12B 119.9 . . ?
C12B C13B C8B 121.3(14) . . ?
C12B C13B O13B 116.5(13) . . ?
C8B C13B O13B 122.2(13) . . ?
C13B O13B H13B 109.5 . . ?
C10B C14B C15B 113.8(11) . . ?
C10B C14B C33B 111.5(11) . . ?
C15B C14B C33B 110.6(12) . . ?
C10B C14B H14B 106.8 . . ?
C15B C14B H14B 106.8 . . ?
C33B C14B H14B 106.8 . . ?
C16B C15B C20B 119.4(14) . . ?
C16B C15B C14B 121.4(13) . . ?
C20B C15B C14B 119.1(13) . . ?
C15B C16B C17B 122.9(11) . . ?
C15B C16B H16B 118.5 . . ?
C17B C16B H16B 118.5 . . ?
C18B C17B C16B 115.7(12) . . ?
C18B C17B C21B 123.9(12) . . ?
C16B C17B C21B 120.4(11) . . ?
O18B C18B C17B 118.3(13) . . ?
O18B C18B C19B 121.1(13) . . ?
C17B C18B C19B 120.5(13) . . ?
C18B O18B H18B 109.4 . . ?
C20B C19B C18B 121.8(12) . . ?
C20B C19B H19B 119.1 . . ?
C18B C19B H19B 119.1 . . ?
O20B C20B C19B 120.4(14) . . ?
O20B C20B C15B 120.0(14) . . ?
C19B C20B C15B 119.4(14) . . ?
C20B O20B H20B 109.5 . . ?
C37B C21B C17B 111.8(12) . . ?
C37B C21B C22B 117.9(13) . . ?
C17B C21B C22B 108.4(11) . . ?
C37B C21B H21B 106 . . ?
C17B C21B H21B 106 . . ?
C22B C21B H21B 106 . . ?
C27B C22B C23B 116.4(14) . . ?
C27B C22B C21B 121.9(14) . . ?
C23B C22B C21B 121.7(14) . . ?
C24B C23B C22B 122.9(14) . . ?
C24B C23B H23B 118.6 . . ?
C22B C23B H23B 118.6 . . ?
C23B C24B C25B 116.8(15) . . ?
C23B C24B C28B 122.5(13) . . ?
C25B C24B C28B 120.6(15) . . ?
C26B C25B C24B 123.9(15) . . ?
C26B C25B O25B 112.8(15) . . ?
C24B C25B O25B 123.4(15) . . ?
C25B O25B H25B 109.5 . . ?
C27B C26B C25B 119.1(16) . . ?
C27B C26B H26B 120.5 . . ?
C25B C26B H26B 120.4 . . ?
C26B C27B O27B 120.2(14) . . ?
C26B C27B C22B 120.8(15) . . ?
O27B C27B C22B 118.8(14) . . ?
C27B O27B H27B 109.5 . . ?
C1B C28B C24B 112.2(12) . . ?
C1B C28B C41B 112.0(12) . . ?
C24B C28B C41B 112.8(13) . . ?
C1B C28B H28B 106.5 . . ?
C24B C28B H28B 106.4 . . ?
C41B C28B H28B 106.4 . . ?
C30B C29B C7B 114.2(12) . . ?
C30B C29B H29C 108.7 . . ?
C7B C29B H29C 108.7 . . ?
C30B C29B H29D 108.7 . . ?
C7B C29B H29D 108.7 . . ?
H29C C29B H29D 107.6 . . ?
C31B C30B C29B 117.8(14) . . ?
C31B C30B H30C 107.9 . . ?
C29B C30B H30C 107.9 . . ?
C31B C30B H30D 107.9 . . ?
C29B C30B H30D 107.9 . . ?
H30C C30B H30D 107.2 . . ?
C30B C31B C32B 118.7(17) . . ?
C30B C31B H31E 107.6 . . ?
C32B C31B H31E 107.6 . . ?
C30B C31B H31F 107.7 . . ?
C32B C31B H31F 107.6 . . ?
H31E C31B H31F 107.1 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.4 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C34B C33B C14B 111.9(12) . . ?
C34B C33B H33C 109.2 . . ?
C14B C33B H33C 109.2 . . ?
C34B C33B H33D 109.2 . . ?
C14B C33B H33D 109.2 . . ?
H33C C33B H33D 107.9 . . ?
C35B C34B C33B 116.0(15) . . ?
C35B C34B H34C 108.3 . . ?
C33B C34B H34C 108.3 . . ?
C35B C34B H34D 108.3 . . ?
C33B C34B H34D 108.3 . . ?
H34C C34B H34D 107.4 . . ?
C34B C35B C36B 118.7(16) . . ?
C34B C35B H35C 107.6 . . ?
C36B C35B H35C 107.6 . . ?
C34B C35B H35D 107.6 . . ?
C36B C35B H35D 107.7 . . ?
H35C C35B H35D 107.1 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C21B C37B C38B 112.3(13) . . ?
C21B C37B H37C 109.1 . . ?
C38B C37B H37C 109.1 . . ?
C21B C37B H37D 109.1 . . ?
C38B C37B H37D 109.1 . . ?
H37C C37B H37D 107.9 . . ?
C37B C38B C39B 112.9(13) . . ?
C37B C38B H38C 109 . . ?
C39B C38B H38C 109 . . ?
C37B C38B H38D 109 . . ?
C39B C38B H38D 109 . . ?
H38C C38B H38D 107.8 . . ?
C40B C39B C38B 110.6(13) . . ?
C40B C39B H39C 109.5 . . ?
C38B C39B H39C 109.5 . . ?
C40B C39B H39D 109.5 . . ?
C38B C39B H39D 109.5 . . ?
H39C C39B H39D 108.1 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C28B C41B C42B 109.6(13) . . ?
C28B C41B H41C 109.7 . . ?
C42B C41B H41C 109.7 . . ?
C28B C41B H41D 109.8 . . ?
C42B C41B H41D 109.8 . . ?
H41C C41B H41D 108.2 . . ?
C41B C42B C43B 112.1(13) . . ?
C41B C42B H42C 109.2 . . ?
C43B C42B H42C 109.2 . . ?
C41B C42B H42D 109.2 . . ?
C43B C42B H42D 109.2 . . ?
H42C C42B H42D 107.9 . . ?
C44B C43B C42B 109.2(14) . . ?
C44B C43B H43C 109.9 . . ?
C42B C43B H43C 109.8 . . ?
C44B C43B H43D 109.8 . . ?
C42B C43B H43D 109.8 . . ?
H43C C43B H43D 108.3 . . ?
C43B C44B H44D 109.4 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C3CC N1 C1CC 110.4(8) . . ?
C3CC N1 C2CB 148(2) . . ?
C1CC N1 C2CB 100(2) . . ?
C3CC N1 C3CB 54.9(15) . . ?
C1CC N1 C3CB 103(2) . . ?
C2CB N1 C3CB 110.3(8) . . ?
C3CC N1 C2CC 110.1(8) . . ?
C1CC N1 C2CC 109.8(8) . . ?
C2CB N1 C2CC 65.6(16) . . ?
C3CB N1 C2CC 147(2) . . ?
C3CC N1 C1CB 102(2) . . ?
C1CC N1 C1CB 15(2) . . ?
C2CB N1 C1CB 109.4(8) . . ?
C3CB N1 C1CB 109.6(8) . . ?
C2CC N1 C1CB 102(2) . . ?
C3CC N1 C4CB 60.6(17) . . ?
C1CC N1 C4CB 125(2) . . ?
C2CB N1 C4CB 108.9(8) . . ?
C3CB N1 C4CB 109.0(8) . . ?
C2CC N1 C4CB 49.6(17) . . ?
C1CB N1 C4CB 109.5(8) . . ?
C3CC N1 C4CC 109.1(8) . . ?
C1CC N1 C4CC 108.9(8) . . ?
C2CB N1 C4CC 50.2(16) . . ?
C3CB N1 C4CC 60.1(16) . . ?
C2CC N1 C4CC 108.5(8) . . ?
C1CB N1 C4CC 124(2) . . ?
C4CB N1 C4CC 126(2) . . ?
N1 C1CB H1C1 109.5 . . ?
N1 C1CB H1C2 109.5 . . ?
H1C1 C1CB H1C2 109.5 . . ?
N1 C1CB H1C3 109.5 . . ?
H1C1 C1CB H1C3 109.5 . . ?
H1C2 C1CB H1C3 109.5 . . ?
N1 C2CB H2C1 109.5 . . ?
N1 C2CB H2C2 109.5 . . ?
H2C1 C2CB H2C2 109.5 . . ?
N1 C2CB H2C3 109.5 . . ?
H2C1 C2CB H2C3 109.5 . . ?
H2C2 C2CB H2C3 109.5 . . ?
N1 C3CB H3C1 109.5 . . ?
N1 C3CB H3C2 109.4 . . ?
H3C1 C3CB H3C2 109.5 . . ?
N1 C3CB H3C3 109.5 . . ?
H3C1 C3CB H3C3 109.5 . . ?
H3C2 C3CB H3C3 109.5 . . ?
N1 C4CB H4C1 109.4 . . ?
N1 C4CB H4C2 109.5 . . ?
H4C1 C4CB H4C2 109.5 . . ?
N1 C4CB H4C3 109.5 . . ?
H4C1 C4CB H4C3 109.5 . . ?
H4C2 C4CB H4C3 109.5 . . ?
N1 C1CC H1C4 109.5 . . ?
N1 C1CC H1C5 109.5 . . ?
H1C4 C1CC H1C5 109.5 . . ?
N1 C1CC H1C6 109.5 . . ?
H1C4 C1CC H1C6 109.5 . . ?
H1C5 C1CC H1C6 109.5 . . ?
N1 C2CC H2C4 109.5 . . ?
N1 C2CC H2C5 109.5 . . ?
H2C4 C2CC H2C5 109.5 . . ?
N1 C2CC H2C6 109.5 . . ?
H2C4 C2CC H2C6 109.5 . . ?
H2C5 C2CC H2C6 109.5 . . ?
N1 C3CC H3C4 109.5 . . ?
N1 C3CC H3C5 109.5 . . ?
H3C4 C3CC H3C5 109.5 . . ?
N1 C3CC H3C6 109.5 . . ?
H3C4 C3CC H3C6 109.5 . . ?
H3C5 C3CC H3C6 109.5 . . ?
N1 C4CC H4C4 109.5 . . ?
N1 C4CC H4C5 109.5 . . ?
H4C4 C4CC H4C5 109.5 . . ?
N1 C4CC H4C6 109.5 . . ?
H4C4 C4CC H4C6 109.5 . . ?
H4C5 C4CC H4C6 109.5 . . ?
C2M O1M H1M 109.5 . . ?
O1M C2M H2MA 109.5 . . ?
O1M C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
O1M C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C4M O3M H3M 109.5 . . ?
O3M C4M H4MA 109.5 . . ?
O3M C4M H4MB 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
O3M C4M H4MC 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
C6M O5M H5M 109.5 . . ?
O5M C6M H6MA 109.5 . . ?
O5M C6M H6MB 109.5 . . ?
H6MA C6M H6MB 109.5 . . ?
O5M C6M H6MC 109.5 . . ?
H6MA C6M H6MC 109.5 . . ?
H6MB C6M H6MC 109.5 . . ?
C8M O7M H7M 109.5 . . ?
O7M C8M H8MA 109.5 . . ?
O7M C8M H8MB 109.5 . . ?
H8MA C8M H8MB 109.5 . . ?
O7M C8M H8MC 109.4 . . ?
H8MA C8M H8MC 109.5 . . ?
H8MB C8M H8MC 109.5 . . ?
C10M O9M H9M 109.4 . . ?
O9M C10M H10A 109.4 . . ?
O9M C10M H10B 109.5 . . ?
H10A C10M H10B 109.5 . . ?
O9M C10M H10C 109.4 . . ?
H10A C10M H10C 109.5 . . ?
H10B C10M H10C 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
C6 C1 C2 C3 4(2) . . . . ?
C28 C1 C2 C3 -179.3(15) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C1 C2 C3 C7 178.0(15) . . . . ?
C2 C3 C4 O4 179.1(14) . . . . ?
C7 C3 C4 O4 0(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C7 C3 C4 C5 -177.4(14) . . . . ?
O4 C4 C5 C6 177.4(14) . . . . ?
C3 C4 C5 C6 -5(2) . . . . ?
C2 C1 C6 O6 177.5(13) . . . . ?
C28 C1 C6 O6 0(2) . . . . ?
C2 C1 C6 C5 -8(2) . . . . ?
C28 C1 C6 C5 175.3(13) . . . . ?
C4 C5 C6 C1 8(2) . . . . ?
C4 C5 C6 O6 -176.7(13) . . . . ?
C2 C3 C7 C29 -41(2) . . . . ?
C4 C3 C7 C29 137.5(15) . . . . ?
C2 C3 C7 C8 85.5(18) . . . . ?
C4 C3 C7 C8 -95.6(17) . . . . ?
C29 C7 C8 C9 36.2(17) . . . . ?
C3 C7 C8 C9 -89.8(15) . . . . ?
C29 C7 C8 C13A -142.3(13) . . . . ?
C3 C7 C8 C13A 91.8(14) . . . . ?
C13A C8 C9 C10 -0.3(18) . . . . ?
C7 C8 C9 C10 -178.7(12) . . . . ?
C8 C9 C10 C11 1.6(18) . . . . ?
C8 C9 C10 C14 179.4(14) . . . . ?
C9 C10 C11 O11 179.4(12) . . . . ?
C14 C10 C11 O11 2(2) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C14 C10 C11 C12 -179.3(14) . . . . ?
O11 C11 C12 C13A 179.2(14) . . . . ?
C10 C11 C12 C13A 0(2) . . . . ?
C11 C12 C13A C8 1(2) . . . . ?
C11 C12 C13A O13 -179.5(13) . . . . ?
C9 C8 C13A C12 -1(2) . . . . ?
C7 C8 C13A C12 177.1(12) . . . . ?
C9 C8 C13A O13 179.6(12) . . . . ?
C7 C8 C13A O13 -1.9(19) . . . . ?
C9 C10 C14 C15 91.2(16) . . . . ?
C11 C10 C14 C15 -91.2(16) . . . . ?
C9 C10 C14 C33 -38.3(19) . . . . ?
C11 C10 C14 C33 139.3(13) . . . . ?
C10 C14 C15 C20 93.8(18) . . . . ?
C33 C14 C15 C20 -137.8(15) . . . . ?
C10 C14 C15 C16 -87.7(16) . . . . ?
C33 C14 C15 C16 40.8(19) . . . . ?
C20 C15 C16 C17 -1(2) . . . . ?
C14 C15 C16 C17 -179.6(14) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C15 C16 C17 C21 -178.6(13) . . . . ?
C16 C17 C18 O18 178.4(13) . . . . ?
C21 C17 C18 O18 0(2) . . . . ?
C16 C17 C18 C19 -4(2) . . . . ?
C21 C17 C18 C19 177.8(14) . . . . ?
O18 C18 C19 C20 -179.3(14) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C16 C15 C20 O20 180.0(12) . . . . ?
C14 C15 C20 O20 -1(2) . . . . ?
C16 C15 C20 C19 0(2) . . . . ?
C14 C15 C20 C19 178.6(15) . . . . ?
C18 C19 C20 C15 -1(2) . . . . ?
C18 C19 C20 O20 179.1(13) . . . . ?
C18 C17 C21 C22 -93.3(18) . . . . ?
C16 C17 C21 C22 88.2(17) . . . . ?
C18 C17 C21 C37 136.1(16) . . . . ?
C16 C17 C21 C37 -42.4(19) . . . . ?
C17 C21 C22 C23 -91.2(16) . . . . ?
C37 C21 C22 C23 39.5(18) . . . . ?
C17 C21 C22 C27 86.3(18) . . . . ?
C37 C21 C22 C27 -143.1(14) . . . . ?
C27 C22 C23 C24 1.3(18) . . . . ?
C21 C22 C23 C24 178.9(13) . . . . ?
C22 C23 C24 C25 -2.5(19) . . . . ?
C22 C23 C24 C28 178.1(13) . . . . ?
C23 C24 C25 C26 5(2) . . . . ?
C28 C24 C25 C26 -175.9(12) . . . . ?
C23 C24 C25 O25 177.7(12) . . . . ?
C28 C24 C25 O25 -3(2) . . . . ?
C24 C25 C26 C27 -6(2) . . . . ?
O25 C25 C26 C27 -179.4(14) . . . . ?
C25 C26 C27 O27 -176.8(15) . . . . ?
C25 C26 C27 C22 5(2) . . . . ?
C23 C22 C27 O27 179.2(12) . . . . ?
C21 C22 C27 O27 2(2) . . . . ?
C23 C22 C27 C26 -2(2) . . . . ?
C21 C22 C27 C26 -180.0(13) . . . . ?
C6 C1 C28 C41 -138.8(14) . . . . ?
C2 C1 C28 C41 44(2) . . . . ?
C6 C1 C28 C24 92.0(16) . . . . ?
C2 C1 C28 C24 -84.8(17) . . . . ?
C25 C24 C28 C41 140.9(14) . . . . ?
C23 C24 C28 C41 -39.7(18) . . . . ?
C25 C24 C28 C1 -90.4(16) . . . . ?
C23 C24 C28 C1 88.9(15) . . . . ?
C3 C7 C29 C30 -174.1(14) . . . . ?
C8 C7 C29 C30 61.1(17) . . . . ?
C7 C29 C30 C31 -176.8(15) . . . . ?
C29 C30 C31 C32 -177.1(17) . . . . ?
C10 C14 C33 C34 -65.2(17) . . . . ?
C15 C14 C33 C34 167.0(13) . . . . ?
C14 C33 C34 C35 178.2(16) . . . . ?
C33 C34 C35 C36 174.4(17) . . . . ?
C22 C21 C37 C38 61.1(17) . . . . ?
C17 C21 C37 C38 -168.6(13) . . . . ?
C21 C37 C38 C39 -173.7(15) . . . . ?
C37 C38 C39 C40 -179.2(17) . . . . ?
C1 C28 C41 C42 172.4(14) . . . . ?
C24 C28 C41 C42 -59.9(18) . . . . ?
C28 C41 C42 C43 -177.5(14) . . . . ?
C41 C42 C43 C44 172.3(18) . . . . ?
C6B C1B C2B C3B -1.6(18) . . . . ?
C28B C1B C2B C3B 178.3(13) . . . . ?
C1B C2B C3B C4B 4.0(19) . . . . ?
C1B C2B C3B C7B 177.9(13) . . . . ?
C2B C3B C4B O4B 177.8(12) . . . . ?
C7B C3B C4B O4B 4(2) . . . . ?
C2B C3B C4B C5B -3(2) . . . . ?
C7B C3B C4B C5B -176.8(12) . . . . ?
O4B C4B C5B C6B 178.6(14) . . . . ?
C3B C4B C5B C6B -1(2) . . . . ?
C4B C5B C6B O6B 180.0(14) . . . . ?
C4B C5B C6B C1B 3.4(19) . . . . ?
C2B C1B C6B C5B -2.1(19) . . . . ?
C28B C1B C6B C5B 178.0(12) . . . . ?
C2B C1B C6B O6B -179.0(11) . . . . ?
C28B C1B C6B O6B 1(2) . . . . ?
C2B C3B C7B C8B 85.6(15) . . . . ?
C4B C3B C7B C8B -100.4(14) . . . . ?
C2B C3B C7B C29B -42.5(16) . . . . ?
C4B C3B C7B C29B 131.5(13) . . . . ?
C29B C7B C8B C13B -147.5(14) . . . . ?
C3B C7B C8B C13B 88.1(17) . . . . ?
C29B C7B C8B C9B 30(2) . . . . ?
C3B C7B C8B C9B -93.9(17) . . . . ?
C13B C8B C9B C10B 1(3) . . . . ?
C7B C8B C9B C10B -177.0(15) . . . . ?
C8B C9B C10B C11B -2(3) . . . . ?
C8B C9B C10B C14B -177.6(15) . . . . ?
C9B C10B C11B C12B 2(2) . . . . ?
C14B C10B C11B C12B 178.5(14) . . . . ?
C9B C10B C11B O11B -176.7(16) . . . . ?
C14B C10B C11B O11B 0(2) . . . . ?
C10B C11B C12B C13B -2(3) . . . . ?
O11B C11B C12B C13B 176.8(15) . . . . ?
C11B C12B C13B C8B 2(3) . . . . ?
C11B C12B C13B O13B -178.7(15) . . . . ?
C9B C8B C13B C12B -1(2) . . . . ?
C7B C8B C13B C12B 177.3(15) . . . . ?
C9B C8B C13B O13B 179.4(15) . . . . ?
C7B C8B C13B O13B -2(2) . . . . ?
C9B C10B C14B C15B 88.6(18) . . . . ?
C11B C10B C14B C15B -87.1(17) . . . . ?
C9B C10B C14B C33B -37(2) . . . . ?
C11B C10B C14B C33B 146.9(14) . . . . ?
C10B C14B C15B C16B -76.9(16) . . . . ?
C33B C14B C15B C16B 49.5(16) . . . . ?
C10B C14B C15B C20B 98.6(15) . . . . ?
C33B C14B C15B C20B -134.9(13) . . . . ?
C20B C15B C16B C17B 5.5(18) . . . . ?
C14B C15B C16B C17B -179.0(12) . . . . ?
C15B C16B C17B C18B -3.8(17) . . . . ?
C15B C16B C17B C21B 176.3(13) . . . . ?
C16B C17B C18B O18B -177.8(11) . . . . ?
C21B C17B C18B O18B 2(2) . . . . ?
C16B C17B C18B C19B 1.7(19) . . . . ?
C21B C17B C18B C19B -178.4(12) . . . . ?
O18B C18B C19B C20B 178.1(13) . . . . ?
C17B C18B C19B C20B -1.4(19) . . . . ?
C18B C19B C20B O20B 177.2(14) . . . . ?
C18B C19B C20B C15B 3.0(19) . . . . ?
C16B C15B C20B O20B -179.2(12) . . . . ?
C14B C15B C20B O20B 5(2) . . . . ?
C16B C15B C20B C19B -5(2) . . . . ?
C14B C15B C20B C19B 179.4(12) . . . . ?
C18B C17B C21B C37B 131.5(14) . . . . ?
C16B C17B C21B C37B -48.6(16) . . . . ?
C18B C17B C21B C22B -96.9(16) . . . . ?
C16B C17B C21B C22B 83.0(15) . . . . ?
C37B C21B C22B C27B -147.0(15) . . . . ?
C17B C21B C22B C27B 84.8(17) . . . . ?
C37B C21B C22B C23B 30(2) . . . . ?
C17B C21B C22B C23B -97.8(16) . . . . ?
C27B C22B C23B C24B -1(2) . . . . ?
C21B C22B C23B C24B -178.7(14) . . . . ?
C22B C23B C24B C25B -2(2) . . . . ?
C22B C23B C24B C28B -177.7(14) . . . . ?
C23B C24B C25B C26B 2(2) . . . . ?
C28B C24B C25B C26B 178.0(15) . . . . ?
C23B C24B C25B O25B -178.1(14) . . . . ?
C28B C24B C25B O25B -2(2) . . . . ?
C24B C25B C26B C27B 1(3) . . . . ?
O25B C25B C26B C27B -178.7(14) . . . . ?
C25B C26B C27B O27B -179.2(15) . . . . ?
C25B C26B C27B C22B -4(2) . . . . ?
C23B C22B C27B C26B 4(2) . . . . ?
C21B C22B C27B C26B -178.0(14) . . . . ?
C23B C22B C27B O27B 179.3(14) . . . . ?
C21B C22B C27B O27B -3(2) . . . . ?
C2B C1B C28B C24B -82.8(17) . . . . ?
C6B C1B C28B C24B 97.2(16) . . . . ?
C2B C1B C28B C41B 45.2(18) . . . . ?
C6B C1B C28B C41B -134.8(15) . . . . ?
C23B C24B C28B C1B 93.8(18) . . . . ?
C25B C24B C28B C1B -81.8(18) . . . . ?
C23B C24B C28B C41B -34(2) . . . . ?
C25B C24B C28B C41B 150.7(15) . . . . ?
C8B C7B C29B C30B 174.5(14) . . . . ?
C3B C7B C29B C30B -62.8(16) . . . . ?
C7B C29B C30B C31B 170.0(16) . . . . ?
C29B C30B C31B C32B 179.4(17) . . . . ?
C10B C14B C33B C34B -169.0(13) . . . . ?
C15B C14B C33B C34B 63.2(16) . . . . ?
C14B C33B C34B C35B -176.5(16) . . . . ?
C33B C34B C35B C36B 179.4(17) . . . . ?
C17B C21B C37B C38B -59.5(16) . . . . ?
C22B C21B C37B C38B 173.9(13) . . . . ?
C21B C37B C38B C39B 166.2(14) . . . . ?
C37B C38B C39B C40B 176.3(15) . . . . ?
C1B C28B C41B C42B 65.1(16) . . . . ?
C24B C28B C41B C42B -167.2(12) . . . . ?
C28B C41B C42B C43B -174.0(13) . . . . ?
C41B C42B C43B C44B -179.1(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O1W 0.84 1.74 2.57(2) 169.2 .
O6 H6 O3W 0.84 1.84 2.656(15) 164.5 .
O11 H11 O20 0.84 1.88 2.704(15) 167.5 .
O13 H13 O4 0.84 2.18 2.730(16) 122.6 .
O18 H18 O27 0.84 1.86 2.699(16) 177.2 .
O20 H20 O2W 0.84 1.88 2.699(16) 164.2 .
O25 H25 O6 0.84 1.91 2.730(15) 165.7 .
O27 H27 O5M 0.84 1.92 2.744(15) 165.3 .
O4B H4B O1M 0.84 1.83 2.656(15) 166.6 .
O6B H6B O3M 0.84 1.81 2.646(16) 175 .
O13B H13B O4B 0.84 1.85 2.669(16) 166.1 .
O18B H18B O27B 0.84 1.87 2.650(15) 153 .
O20B H20B O7M 0.84 1.82 2.634(17) 164.1 .
O27B H27B O9M 0.84 2.3 3.08(3) 156 .
O1M H1M O13 0.84 1.9 2.725(16) 167.7 .
O3M H3M O11 0.84 2.21 2.702(17) 117.7 .
O5M H5M O18B 0.84 2.15 2.651(14) 117.7 .
O7M H7M O25 0.84 1.93 2.682(16) 149.2 .
O9M H9M O18 0.84 1.73 2.57(3) 177.2 .

# Attachment 'CCDC690122.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 690122'

_audit_creation_date             2008-08-12T12:43:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         
'C56H80O8, 0.5 (C4H12N+), 0.5 (Br-), 2 (C2H6O), 0.5(H2O)'
_chemical_formula_sum            'C62 H96 Br0.50 N0.50 O10.50'
_chemical_formula_weight         1056.35

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   13.4980(3)
_cell_length_b                   13.3600(4)
_cell_length_c                   34.5770(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.2500(10)
_cell_angle_gamma                90
_cell_volume                     6218.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(1)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2292
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.1386
_diffrn_reflns_number            25482
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_reflns_number_total             10288
_reflns_number_gt                4548
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       Collect
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10288
_refine_ls_number_parameters     654
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.2361
_refine_ls_R_factor_gt           0.1226
_refine_ls_wR_factor_ref         0.3972
_refine_ls_wR_factor_gt          0.33
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_restrained_S_all      3.629
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.978
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.0494(16) 0.3031(16) 0.6260(6) 0.038(6) Uani 1 1 d . . .
C2 C 0.1505(16) 0.2755(15) 0.6269(6) 0.037(5) Uani 1 1 d . . .
H2 H 0.1964 0.3203 0.6165 0.045 Uiso 1 1 calc R . .
C3 C 0.1853(17) 0.1840(16) 0.6425(6) 0.041(6) Uani 1 1 d . . .
C4 C 0.1170(17) 0.1231(16) 0.6593(6) 0.039(6) Uani 1 1 d . . .
O4 O 0.1568(11) 0.0371(11) 0.6765(4) 0.050(4) Uani 1 1 d . . .
C104 C 0.0926(19) -0.0266(18) 0.6960(7) 0.056(7) Uani 1 1 d . . .
H10A H 0.1303 -0.0843 0.7067 0.085 Uiso 1 1 calc R . .
H10B H 0.0386 -0.0499 0.6777 0.085 Uiso 1 1 calc R . .
H10C H 0.0648 0.0104 0.7172 0.085 Uiso 1 1 calc R . .
C5 C 0.0196(16) 0.1477(17) 0.6587(6) 0.042(6) Uani 1 1 d . . .
H5 H -0.0252 0.1048 0.6707 0.05 Uiso 1 1 calc R . .
C6 C -0.0164(17) 0.2375(18) 0.6403(6) 0.042(6) Uani 1 1 d . . .
O6 O -0.1143(11) 0.2568(13) 0.6370(4) 0.050(4) Uani 1 1 d D . .
H6 H -0.1364 0.2558 0.6591 0.074 Uiso 1 1 calc RD . .
C7 C 0.2931(16) 0.1505(16) 0.6366(6) 0.042(6) Uani 1 1 d . . .
H7 H 0.2978 0.0781 0.6439 0.05 Uiso 1 1 calc R . .
C8 C 0.3712(15) 0.2059(16) 0.6632(6) 0.037(5) Uani 1 1 d . . .
C9 C 0.4289(15) 0.2823(16) 0.6507(6) 0.038(6) Uani 1 1 d . . .
H9 H 0.4165 0.3039 0.6246 0.046 Uiso 1 1 calc R . .
C10 C 0.5039(15) 0.3304(16) 0.6732(7) 0.038(6) Uani 1 1 d . . .
C11 C 0.5199(16) 0.2965(17) 0.7117(6) 0.041(6) Uani 1 1 d . . .
O11 O 0.5969(11) 0.3407(12) 0.7333(4) 0.055(5) Uani 1 1 d . . .
C111 C 0.625(2) 0.295(2) 0.7717(7) 0.068(8) Uani 1 1 d . . .
H11A H 0.6805 0.3326 0.7846 0.103 Uiso 1 1 calc R . .
H11B H 0.6456 0.2254 0.7681 0.103 Uiso 1 1 calc R . .
H11C H 0.5682 0.2966 0.7876 0.103 Uiso 1 1 calc R . .
C12 C 0.4614(16) 0.2201(18) 0.7253(7) 0.048(6) Uani 1 1 d . . .
H12 H 0.4731 0.1974 0.7513 0.057 Uiso 1 1 calc R . .
C13 C 0.3863(16) 0.1766(16) 0.7015(6) 0.038(5) Uani 1 1 d . . .
O13 O 0.3339(12) 0.1036(13) 0.7183(5) 0.057(5) Uani 1 1 d D . .
C14 C 0.5675(16) 0.4154(18) 0.6592(6) 0.045(6) Uani 1 1 d . . .
H14 H 0.631 0.4146 0.6761 0.054 Uiso 1 1 calc R . .
C15 C 0.5187(14) 0.5157(16) 0.6657(6) 0.036(5) Uani 1 1 d . . .
C16 C 0.4303(15) 0.5438(17) 0.6444(6) 0.041(6) Uani 1 1 d . . .
H16 H 0.3996 0.4973 0.6265 0.049 Uiso 1 1 calc R . .
C17 C 0.3852(16) 0.6381(17) 0.6484(7) 0.045(6) Uani 1 1 d . . .
C18 C 0.4309(17) 0.7045(18) 0.6755(8) 0.051(6) Uani 1 1 d . . .
O18 O 0.3818(12) 0.7945(12) 0.6793(6) 0.063(5) Uani 1 1 d . . .
C118 C 0.423(2) 0.862(2) 0.7079(13) 0.116(15) Uani 1 1 d . . .
H11D H 0.3815 0.922 0.7082 0.174 Uiso 1 1 calc R . .
H11E H 0.4903 0.8805 0.7019 0.174 Uiso 1 1 calc R . .
H11F H 0.4254 0.8295 0.7334 0.174 Uiso 1 1 calc R . .
C19 C 0.5180(16) 0.6804(18) 0.6957(7) 0.051(7) Uani 1 1 d . . .
H19 H 0.5485 0.7271 0.7136 0.061 Uiso 1 1 calc R . .
C20 C 0.5629(15) 0.5886(19) 0.6906(7) 0.044(6) Uani 1 1 d . . .
O20 O 0.6521(10) 0.5657(13) 0.7093(5) 0.052(4) Uani 1 1 d D . .
C21 C 0.2925(16) 0.6638(19) 0.6221(7) 0.050(6) Uani 1 1 d . B .
H21 H 0.2831 0.7373 0.626 0.06 Uiso 1 1 calc R . .
C22 C 0.1976(14) 0.6169(16) 0.6354(6) 0.035(5) Uani 1 1 d . . .
C23 C 0.1533(16) 0.5347(17) 0.6168(6) 0.039(6) Uani 1 1 d . . .
H23 H 0.1854 0.5058 0.596 0.047 Uiso 1 1 calc R . .
C24 C 0.0647(17) 0.4919(16) 0.6267(6) 0.039(6) Uani 1 1 d . . .
C25 C 0.0192(15) 0.5368(17) 0.6565(6) 0.039(6) Uani 1 1 d . . .
O25 O -0.0681(10) 0.4935(12) 0.6660(5) 0.054(4) Uani 1 1 d . . .
C125 C -0.1167(18) 0.538(2) 0.6982(9) 0.075(9) Uani 1 1 d . . .
H12A H -0.1776 0.501 0.7024 0.112 Uiso 1 1 calc R . .
H12B H -0.1332 0.6081 0.6922 0.112 Uiso 1 1 calc R . .
H12C H -0.0718 0.5352 0.7218 0.112 Uiso 1 1 calc R . .
C26 C 0.0616(16) 0.6185(16) 0.6765(7) 0.041(6) Uani 1 1 d . . .
H26 H 0.0292 0.6473 0.6972 0.05 Uiso 1 1 calc R . .
C27 C 0.1528(15) 0.6589(17) 0.6659(7) 0.041(6) Uani 1 1 d . . .
O27 O 0.1872(11) 0.7351(12) 0.6881(5) 0.052(4) Uani 1 1 d D . .
C28 C 0.0159(16) 0.4016(16) 0.6051(6) 0.042(6) Uani 1 1 d . . .
H28 H -0.0573 0.4077 0.6072 0.05 Uiso 1 1 calc R . .
C29 C 0.3117(16) 0.1572(17) 0.5931(6) 0.046(6) Uani 1 1 d D . .
H29A H 0.298 0.2263 0.5838 0.056 Uiso 1 1 calc R . .
H29B H 0.3824 0.1422 0.5897 0.056 Uiso 1 1 calc R . .
C30 C 0.2458(19) 0.0839(18) 0.5688(6) 0.057(7) Uani 1 1 d D . .
H30A H 0.269 0.0149 0.5747 0.069 Uiso 1 1 calc R . .
H30B H 0.1769 0.0895 0.5766 0.069 Uiso 1 1 calc R . .
C31 C 0.245(2) 0.1012(18) 0.5259(6) 0.062(8) Uani 1 1 d D . .
H31A H 0.3147 0.0994 0.5182 0.074 Uiso 1 1 calc R . .
H31B H 0.2183 0.1686 0.5197 0.074 Uiso 1 1 calc R . .
C32 C 0.1831(19) 0.0221(18) 0.5020(7) 0.059(7) Uani 1 1 d D . .
H32A H 0.2078 -0.0455 0.5095 0.071 Uiso 1 1 calc R . .
H32B H 0.1132 0.0267 0.5087 0.071 Uiso 1 1 calc R . .
C33 C 0.186(2) 0.034(2) 0.4582(7) 0.067(8) Uani 1 1 d D . .
H33A H 0.1583 0.1003 0.4504 0.08 Uiso 1 1 calc R . .
H33B H 0.2562 0.0326 0.4515 0.08 Uiso 1 1 calc R . .
C34 C 0.129(2) -0.046(2) 0.4355(8) 0.082(9) Uani 1 1 d D . .
H34A H 0.1315 -0.0338 0.4076 0.123 Uiso 1 1 calc R . .
H34B H 0.0596 -0.0458 0.4421 0.123 Uiso 1 1 calc R . .
H34C H 0.1584 -0.1119 0.4419 0.123 Uiso 1 1 calc R . .
C35 C 0.5957(17) 0.4004(19) 0.6176(7) 0.053(7) Uani 1 1 d D . .
H35A H 0.5358 0.4084 0.5995 0.064 Uiso 1 1 calc R . .
H35B H 0.6212 0.3316 0.6146 0.064 Uiso 1 1 calc R . .
C36 C 0.675(2) 0.476(2) 0.6070(8) 0.085(9) Uani 1 1 d D A .
H36A H 0.6483 0.5443 0.6092 0.102 Uiso 1 1 calc R . .
H36B H 0.7335 0.4695 0.626 0.102 Uiso 1 1 calc R . .
C37 C 0.708(3) 0.461(3) 0.5668(10) 0.120(13) Uiso 1 1 d D . .
H37A H 0.7446 0.397 0.5671 0.144 Uiso 0.65(5) 1 calc PR A 1
H37B H 0.6472 0.4519 0.5495 0.144 Uiso 0.65(5) 1 calc PR A 1
H37C H 0.7812 0.4678 0.5666 0.144 Uiso 0.35(5) 1 d PR A 2
H37D H 0.6883 0.3941 0.5571 0.144 Uiso 0.35(5) 1 d PR A 2
C38 C 0.766(4) 0.530(4) 0.5488(14) 0.083(16) Uiso 0.65(5) 1 d P A 1
H38A H 0.8354 0.506 0.55 0.1 Uiso 0.65(5) 1 calc PR A 1
H38B H 0.7644 0.5947 0.5624 0.1 Uiso 0.65(5) 1 calc PR A 1
C38B C 0.660(6) 0.534(6) 0.544(2) 0.07(3) Uiso 0.35(5) 1 d P A 2
H38C H 0.6027 0.5582 0.5572 0.079 Uiso 0.35(5) 1 calc PR A 2
H38D H 0.6328 0.5009 0.5195 0.079 Uiso 0.35(5) 1 calc PR A 2
C39 C 0.724(5) 0.544(5) 0.504(2) 0.13(3) Uiso 0.65(5) 1 d P A 1
H39A H 0.7849 0.563 0.4911 0.161 Uiso 0.65(5) 1 calc PR A 1
H39B H 0.7103 0.4741 0.4954 0.161 Uiso 0.65(5) 1 calc PR A 1
C39B C 0.714(6) 0.622(6) 0.532(2) 0.07(3) Uiso 0.35(5) 1 d P A 2
H39C H 0.7871 0.6143 0.5339 0.081 Uiso 0.35(5) 1 calc PR A 2
H39D H 0.6934 0.6855 0.5439 0.081 Uiso 0.35(5) 1 calc PR A 2
C40 C 0.653(4) 0.596(4) 0.4835(16) 0.18(2) Uiso 1 1 d . . .
H40A H 0.5993 0.5505 0.4742 0.263 Uiso 0.65(5) 1 calc PR A 1
H40B H 0.6807 0.6285 0.4614 0.263 Uiso 0.65(5) 1 calc PR A 1
H40C H 0.6261 0.647 0.5003 0.263 Uiso 0.65(5) 1 calc PR A 1
H40E H 0.6114 0.5361 0.4852 0.263 Uiso 0.35(5) 1 d PR A 2
H40F H 0.7006 0.5857 0.464 0.263 Uiso 0.35(5) 1 d PR A 2
H40G H 0.6104 0.6536 0.4762 0.263 Uiso 0.35(5) 1 d PR A 2
C41 C 0.3093(19) 0.654(2) 0.5799(7) 0.072(8) Uani 1 1 d D . .
H41A H 0.2451 0.6598 0.5643 0.086 Uiso 0.77(8) 1 calc PR B 1
H41B H 0.3379 0.5875 0.575 0.086 Uiso 0.77(8) 1 calc PR B 1
H41C H 0.29 0.584 0.5739 0.086 Uiso 0.23(8) 1 d PR B 2
H41D H 0.2559 0.6957 0.567 0.086 Uiso 0.23(8) 1 d PR B 2
C42 C 0.382(3) 0.739(4) 0.5675(15) 0.098(19) Uiso 0.77(8) 1 d PD B 1
H42A H 0.3616 0.8032 0.5784 0.117 Uiso 0.77(8) 1 calc PR B 1
H42B H 0.4499 0.7235 0.5792 0.117 Uiso 0.77(8) 1 calc PR B 1
C42B C 0.397(5) 0.672(9) 0.556(2) 0.04(4) Uiso 0.23(8) 1 d PD B 2
H42C H 0.4141 0.6069 0.5446 0.044 Uiso 0.23(8) 1 calc PR B 2
H42D H 0.4541 0.6909 0.5744 0.044 Uiso 0.23(8) 1 calc PR B 2
C43 C 0.388(6) 0.751(6) 0.523(2) 0.25(3) Uiso 1 1 d . . .
H43A H 0.4158 0.6896 0.5126 0.299 Uiso 0.77(8) 1 calc PR B 1
H43B H 0.3196 0.7599 0.511 0.299 Uiso 0.77(8) 1 calc PR B 1
H43C H 0.3906 0.7078 0.5002 0.299 Uiso 0.23(8) 1 d PR B 2
H43D H 0.3177 0.7737 0.5226 0.299 Uiso 0.23(8) 1 d PR B 2
C44 C 0.446(6) 0.834(6) 0.514(2) 0.25(3) Uiso 1 1 d . B .
H44A H 0.5173 0.822 0.5218 0.302 Uiso 0.65(16) 1 calc PR C 1
H44B H 0.424 0.8957 0.5266 0.302 Uiso 0.65(16) 1 calc PR C 1
H44C H 0.5181 0.8307 0.5219 0.302 Uiso 0.35(16) 1 d PR C 2
H44D H 0.4174 0.8947 0.5251 0.302 Uiso 0.35(16) 1 d PR C 2
C45 C 0.423(7) 0.837(7) 0.467(3) 0.28(4) Uiso 1 1 d . . .
H45A H 0.3516 0.8291 0.459 0.333 Uiso 0.65(16) 1 calc PR B 1
H45B H 0.4606 0.7837 0.4538 0.333 Uiso 0.65(16) 1 calc PR C 1
C46 C 0.465(11) 0.954(12) 0.455(4) 0.33(11) Uiso 0.65(16) 1 d P B 1
H46A H 0.4595 0.9626 0.4269 0.498 Uiso 0.65(16) 1 calc PR C 1
H46B H 0.5347 0.9614 0.4649 0.498 Uiso 0.65(16) 1 calc PR C 1
H46C H 0.4247 1.0048 0.467 0.498 Uiso 0.65(16) 1 calc PR C 1
C47 C 0.0322(18) 0.3976(16) 0.5629(6) 0.046(6) Uani 1 1 d . . .
H47A H 0.1044 0.3919 0.5601 0.056 Uiso 1 1 calc R . .
H47B H 0.0098 0.4619 0.5509 0.056 Uiso 1 1 calc R . .
C48 C -0.0199(17) 0.3131(17) 0.5403(6) 0.050(7) Uani 1 1 d . . .
H48A H -0.0922 0.3173 0.5433 0.06 Uiso 1 1 calc R . .
H48B H 0.0041 0.2484 0.5513 0.06 Uiso 1 1 calc R . .
C49 C -0.002(2) 0.3162(19) 0.4974(7) 0.061(8) Uani 1 1 d . . .
H49A H 0.0701 0.3154 0.4945 0.073 Uiso 1 1 calc R . .
H49B H -0.029 0.3798 0.4862 0.073 Uiso 1 1 calc R . .
C50 C -0.050(2) 0.2289(18) 0.4742(7) 0.058(7) Uani 1 1 d . . .
H50A H -0.1228 0.2293 0.4771 0.07 Uiso 1 1 calc R . .
H50B H -0.0233 0.1651 0.4851 0.07 Uiso 1 1 calc R . .
C51 C -0.032(2) 0.234(2) 0.4307(7) 0.062(8) Uani 1 1 d . . .
H51A H -0.0556 0.299 0.4201 0.075 Uiso 1 1 calc R . .
H51B H 0.0399 0.2287 0.4277 0.075 Uiso 1 1 calc R . .
C52 C -0.085(2) 0.151(2) 0.4079(8) 0.076(9) Uani 1 1 d . . .
H52A H -0.072 0.1578 0.3805 0.113 Uiso 1 1 calc R . .
H52B H -0.1566 0.1562 0.4106 0.113 Uiso 1 1 calc R . .
H52C H -0.0606 0.0863 0.4177 0.113 Uiso 1 1 calc R . .
Br1 Br 0.75 0.7758(3) 0.75 0.0842(19) Uani 1 2 d S . .
N1 N 0.25 0.4436(19) 0.75 0.045(7) Uani 1 2 d S . .
C60 C 0.328(2) 0.510(2) 0.7364(8) 0.078(9) Uani 1 1 d . . .
H60A H 0.3807 0.4691 0.7265 0.117 Uiso 1 1 calc R . .
H60B H 0.3553 0.5512 0.758 0.117 Uiso 1 1 calc R . .
H60C H 0.2988 0.5531 0.7156 0.117 Uiso 1 1 calc R . .
C61 C 0.207(2) 0.380(2) 0.7170(7) 0.071(9) Uani 1 1 d . . .
H61A H 0.259 0.3376 0.7075 0.106 Uiso 1 1 calc R . .
H61B H 0.1794 0.4233 0.696 0.106 Uiso 1 1 calc R . .
H61C H 0.1539 0.3377 0.7261 0.106 Uiso 1 1 calc R . .
O80 O 0.826(2) 0.9105(19) 0.6805(10) 0.138(11) Uani 1 1 d D . .
C81 C 0.842(2) 0.831(3) 0.6533(10) 0.15(2) Uani 1 1 d D . .
H81A H 0.879 0.7759 0.6672 0.179 Uiso 1 1 calc R . .
H81B H 0.8835 0.8562 0.6331 0.179 Uiso 1 1 calc R . .
C82 C 0.745(4) 0.788(4) 0.6336(13) 0.21(3) Uani 1 1 d D . .
H82A H 0.7608 0.7331 0.6162 0.319 Uiso 1 1 calc R . .
H82B H 0.7093 0.8406 0.6187 0.319 Uiso 1 1 calc R . .
H82C H 0.7033 0.7621 0.6534 0.319 Uiso 1 1 calc R . .
O83 O 0.7217(13) 1.1001(13) 0.8314(6) 0.078(6) Uani 1 1 d D D 2
C84 C 0.8252(16) 1.118(3) 0.8253(15) 0.16(2) Uani 1 1 d D D 2
H84A H 0.8393 1.1905 0.8288 0.195 Uiso 1 1 calc R D 2
H84B H 0.837 1.1007 0.7982 0.195 Uiso 1 1 calc R D 2
C85 C 0.898(2) 1.058(6) 0.853(2) 0.35(6) Uani 1 1 d D D 2
H85A H 0.9298 1.1035 0.8723 0.522 Uiso 1 1 calc R D 2
H85B H 0.9484 1.027 0.838 0.522 Uiso 1 1 calc R D 2
H85C H 0.8612 1.0064 0.8659 0.522 Uiso 1 1 calc R D 2
O100 O 0.730(4) 1.003(13) 0.749(3) 0.029(18) Uani 0.25 1 d P . 2
O10B O 0.689(4) 1.010(12) 0.749(4) 0.029(18) Uani 0.25 1 d P . 2
H13 H 0.290(13) 0.074(15) 0.704(6) 0.05(8) Uiso 1 1 d D . .
H20 H 0.674(19) 0.616(12) 0.721(7) 0.079 Uiso 1 1 d D . .
H27 H 0.242(10) 0.75(2) 0.681(8) 0.079 Uiso 1 1 d D . .


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C6 1.37(3) . ?
C1 C2 1.41(3) . ?
C1 C28 1.55(3) . ?
C2 C3 1.40(3) . ?
C2 H2 0.95 . ?
C3 C4 1.39(3) . ?
C3 C7 1.55(3) . ?
C4 C5 1.35(3) . ?
C4 O4 1.38(2) . ?
O4 C104 1.42(3) . ?
C104 H10A 0.98 . ?
C104 H10B 0.98 . ?
C104 H10C 0.98 . ?
C5 C6 1.43(3) . ?
C5 H5 0.95 . ?
C6 O6 1.34(3) . ?
O6 H6 0.84 . ?
C7 C8 1.54(3) . ?
C7 C29 1.55(3) . ?
C7 H7 1 . ?
C8 C9 1.37(3) . ?
C8 C13 1.38(3) . ?
C9 C10 1.39(3) . ?
C9 H9 0.95 . ?
C10 C11 1.41(3) . ?
C10 C14 1.52(3) . ?
C11 O11 1.37(3) . ?
C11 C12 1.39(3) . ?
O11 C111 1.48(3) . ?
C111 H11A 0.98 . ?
C111 H11B 0.98 . ?
C111 H11C 0.98 . ?
C12 C13 1.39(3) . ?
C12 H12 0.95 . ?
C13 O13 1.36(3) . ?
O13 H13 0.84(6) . ?
C14 C15 1.52(3) . ?
C14 C35 1.53(3) . ?
C14 H14 1 . ?
C15 C20 1.40(3) . ?
C15 C16 1.41(3) . ?
C16 C17 1.41(3) . ?
C16 H16 0.95 . ?
C17 C18 1.40(3) . ?
C17 C21 1.53(3) . ?
C18 C19 1.36(3) . ?
C18 O18 1.38(3) . ?
O18 C118 1.42(3) . ?
C118 H11D 0.98 . ?
C118 H11E 0.98 . ?
C118 H11F 0.98 . ?
C19 C20 1.39(3) . ?
C19 H19 0.95 . ?
C20 O20 1.36(2) . ?
O20 H20 0.83(6) . ?
C21 C41 1.50(3) . ?
C21 C22 1.53(3) . ?
C21 H21 1 . ?
C22 C27 1.38(3) . ?
C22 C23 1.39(3) . ?
C23 C24 1.39(3) . ?
C23 H23 0.95 . ?
C24 C25 1.38(3) . ?
C24 C28 1.54(3) . ?
C25 O25 1.37(3) . ?
C25 C26 1.39(3) . ?
O25 C125 1.46(3) . ?
C125 H12A 0.98 . ?
C125 H12B 0.98 . ?
C125 H12C 0.98 . ?
C26 C27 1.42(3) . ?
C26 H26 0.95 . ?
C27 O27 1.34(3) . ?
O27 H27 0.83(6) . ?
C28 C47 1.49(3) . ?
C28 H28 1 . ?
C29 C30 1.53(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.50(3) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.55(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.53(4) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.51(3) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.53(3) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.50(3) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.38(6) . ?
C37 C38B 1.39(7) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C37 H37C 0.99 . ?
C37 H37D 0.99 . ?
C38 C39 1.62(8) . ?
C38 H37C 1.0414 . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C38B C39B 1.45(10) . ?
C38B H38C 0.99 . ?
C38B H38D 0.99 . ?
C39 C40 1.35(6) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C39 H40F 1.5009 . ?
C39B C40 1.85(9) . ?
C39B H39C 0.99 . ?
C39B H39D 0.99 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C40 H40E 0.98 . ?
C40 H40F 0.98 . ?
C40 H40G 0.98 . ?
C41 C42B 1.51(4) . ?
C41 C42 1.58(4) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C41 H41C 0.99 . ?
C41 H41D 0.99 . ?
C42 C43 1.54(9) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C42B C43 1.56(11) . ?
C42B H42C 0.99 . ?
C42B H42D 0.99 . ?
C43 C44 1.40(9) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C43 H43C 0.99 . ?
C43 H43D 0.99 . ?
C44 C45 1.66(9) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C44 H44C 0.99 . ?
C44 H44D 0.99 . ?
C45 C46 1.72(14) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.52(3) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.52(3) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.53(3) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 C51 1.54(3) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 C52 1.50(3) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
N1 C60 1.48(3) 2_556 ?
N1 C60 1.48(3) . ?
N1 C61 1.50(3) . ?
N1 C61 1.50(3) 2_556 ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
O80 C81 1.450(3) . ?
C81 C82 1.540(3) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?
C82 H82A 0.98 . ?
C82 H82B 0.98 . ?
C82 H82C 0.98 . ?
O83 C84 1.450(3) . ?
C84 C85 1.540(3) . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
O100 O100 0.53(9) 2_656 ?
O100 O10B 0.57(8) . ?
O100 O10B 1.09(8) 2_656 ?
O10B O100 1.09(8) 2_656 ?
O10B O10B 1.65(11) 2_656 ?

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
C6 C1 C2 119(2) . . ?
C6 C1 C28 122.5(19) . . ?
C2 C1 C28 119(2) . . ?
C3 C2 C1 122(2) . . ?
C3 C2 H2 119 . . ?
C1 C2 H2 119 . . ?
C4 C3 C2 117(2) . . ?
C4 C3 C7 123.0(19) . . ?
C2 C3 C7 119(2) . . ?
C5 C4 O4 124(2) . . ?
C5 C4 C3 121.7(19) . . ?
O4 C4 C3 114.7(19) . . ?
C4 O4 C104 118.1(18) . . ?
O4 C104 H10A 109.5 . . ?
O4 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
O4 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C4 C5 C6 121(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
O6 C6 C1 121(2) . . ?
O6 C6 C5 120(2) . . ?
C1 C6 C5 119(2) . . ?
C6 O6 H6 109.5 . . ?
C8 C7 C29 113.7(19) . . ?
C8 C7 C3 113.0(17) . . ?
C29 C7 C3 109.4(16) . . ?
C8 C7 H7 106.8 . . ?
C29 C7 H7 106.8 . . ?
C3 C7 H7 106.8 . . ?
C9 C8 C13 117.8(19) . . ?
C9 C8 C7 123.3(19) . . ?
C13 C8 C7 119(2) . . ?
C8 C9 C10 125(2) . . ?
C8 C9 H9 117.5 . . ?
C10 C9 H9 117.5 . . ?
C9 C10 C11 116(2) . . ?
C9 C10 C14 125(2) . . ?
C11 C10 C14 119.2(19) . . ?
O11 C11 C12 124.0(19) . . ?
O11 C11 C10 116(2) . . ?
C12 C11 C10 120(2) . . ?
C11 O11 C111 116.3(19) . . ?
O11 C111 H11A 109.5 . . ?
O11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
O11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C13 C12 C11 121(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
O13 C13 C8 125(2) . . ?
O13 C13 C12 115(2) . . ?
C8 C13 C12 120(2) . . ?
C13 O13 H13 117(10) . . ?
C15 C14 C10 110.5(18) . . ?
C15 C14 C35 113.2(18) . . ?
C10 C14 C35 113(2) . . ?
C15 C14 H14 106.6 . . ?
C10 C14 H14 106.6 . . ?
C35 C14 H14 106.6 . . ?
C20 C15 C16 116(2) . . ?
C20 C15 C14 122.3(18) . . ?
C16 C15 C14 121.4(19) . . ?
C15 C16 C17 123(2) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 117.4(19) . . ?
C18 C17 C21 124(2) . . ?
C16 C17 C21 119(2) . . ?
C19 C18 O18 124(2) . . ?
C19 C18 C17 121(2) . . ?
O18 C18 C17 115.1(19) . . ?
C18 O18 C118 116.9(19) . . ?
O18 C118 H11D 109.5 . . ?
O18 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
O18 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C18 C19 C20 121(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
O20 C20 C19 121(2) . . ?
O20 C20 C15 117(2) . . ?
C19 C20 C15 121.5(18) . . ?
C20 O20 H20 109(10) . . ?
C41 C21 C22 117(2) . . ?
C41 C21 C17 112(2) . . ?
C22 C21 C17 113.3(18) . . ?
C41 C21 H21 104.2 . . ?
C22 C21 H21 104.2 . . ?
C17 C21 H21 104.2 . . ?
C27 C22 C23 119(2) . . ?
C27 C22 C21 119(2) . . ?
C23 C22 C21 122(2) . . ?
C22 C23 C24 124(2) . . ?
C22 C23 H23 117.9 . . ?
C24 C23 H23 117.9 . . ?
C25 C24 C23 116(2) . . ?
C25 C24 C28 120(2) . . ?
C23 C24 C28 123(2) . . ?
O25 C25 C24 116(2) . . ?
O25 C25 C26 123(2) . . ?
C24 C25 C26 122(2) . . ?
C25 O25 C125 116.9(18) . . ?
O25 C125 H12A 109.5 . . ?
O25 C125 H12B 109.5 . . ?
H12A C125 H12B 109.5 . . ?
O25 C125 H12C 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C25 C26 C27 120(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
O27 C27 C22 127(2) . . ?
O27 C27 C26 114(2) . . ?
C22 C27 C26 119(2) . . ?
C27 O27 H27 109(10) . . ?
C47 C28 C24 114.4(19) . . ?
C47 C28 C1 111.5(18) . . ?
C24 C28 C1 109.8(15) . . ?
C47 C28 H28 106.9 . . ?
C24 C28 H28 106.9 . . ?
C1 C28 H28 106.9 . . ?
C30 C29 C7 111(2) . . ?
C30 C29 H29A 109.3 . . ?
C7 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C7 C29 H29B 109.3 . . ?
H29A C29 H29B 108 . . ?
C31 C30 C29 114(2) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 113(2) . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 114(2) . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 113(2) . . ?
C34 C33 H33A 109 . . ?
C32 C33 H33A 109 . . ?
C34 C33 H33B 109 . . ?
C32 C33 H33B 109 . . ?
H33A C33 H33B 107.8 . . ?
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 . . ?
C14 C35 C36 111(2) . . ?
C14 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C14 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108 . . ?
C37 C36 C35 113(3) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C38B 62(4) . . ?
C38 C37 C36 123(4) . . ?
C38B C37 C36 107(5) . . ?
C38 C37 H37A 106.5 . . ?
C38B C37 H37A 145.4 . . ?
C36 C37 H37A 106.5 . . ?
C38 C37 H37B 106.5 . . ?
C38B C37 H37B 53.8 . . ?
C36 C37 H37B 106.5 . . ?
H37A C37 H37B 106.5 . . ?
C38 C37 H37C 48.9 . . ?
C38B C37 H37C 110.9 . . ?
C36 C37 H37C 111.2 . . ?
H37A C37 H37C 65.3 . . ?
H37B C37 H37C 142.2 . . ?
C38 C37 H37D 126.6 . . ?
C38B C37 H37D 109.7 . . ?
C36 C37 H37D 109.7 . . ?
H37A C37 H37D 48.4 . . ?
H37B C37 H37D 59.1 . . ?
H37C C37 H37D 108.7 . . ?
C37 C38 C39 110(4) . . ?
C37 C38 H37C 45.8 . . ?
C39 C38 H37C 134.2 . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
H37C C38 H38A 64.8 . . ?
C37 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H37C C38 H38B 115.2 . . ?
H38A C38 H38B 108.1 . . ?
C37 C38B C39B 120(6) . . ?
C37 C38B H38C 107.3 . . ?
C39B C38B H38C 107.3 . . ?
C37 C38B H38D 107.3 . . ?
C39B C38B H38D 107.3 . . ?
H38C C38B H38D 106.9 . . ?
C40 C39 C38 138(6) . . ?
C40 C39 H39A 102.6 . . ?
C38 C39 H39A 102.6 . . ?
C40 C39 H39B 102.6 . . ?
C38 C39 H39B 102.6 . . ?
H39A C39 H39B 105 . . ?
C40 C39 H40F 39.8 . . ?
C38 C39 H40F 163.4 . . ?
H39A C39 H40F 67.8 . . ?
H39B C39 H40F 93.2 . . ?
C38B C39B C40 84(5) . . ?
C38B C39B H39C 114.6 . . ?
C40 C39B H39C 114.6 . . ?
C38B C39B H39D 114.6 . . ?
C40 C39B H39D 114.6 . . ?
H39C C39B H39D 111.7 . . ?
C39 C40 C39B 51(4) . . ?
C39 C40 H40A 109.5 . . ?
C39B C40 H40A 133.3 . . ?
C39 C40 H40B 109.5 . . ?
C39B C40 H40B 117 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C39B C40 H40C 59.4 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40E 86.3 . . ?
C39B C40 H40E 108.6 . . ?
H40A C40 H40E 26.4 . . ?
H40B C40 H40E 131.4 . . ?
H40C C40 H40E 107.3 . . ?
C39 C40 H40F 78.6 . . ?
C39B C40 H40F 112.4 . . ?
H40A C40 H40F 101 . . ?
H40B C40 H40F 37.8 . . ?
H40C C40 H40F 142.8 . . ?
H40E C40 H40F 109.5 . . ?
C39 C40 H40G 157.4 . . ?
C39B C40 H40G 107.4 . . ?
H40A C40 H40G 90.1 . . ?
H40B C40 H40G 72.6 . . ?
H40C C40 H40G 51.3 . . ?
H40E C40 H40G 109.5 . . ?
H40F C40 H40G 109.5 . . ?
C21 C41 C42B 134(4) . . ?
C21 C41 C42 110(3) . . ?
C42B C41 C42 38(4) . . ?
C21 C41 H41A 109.6 . . ?
C42B C41 H41A 112.6 . . ?
C42 C41 H41A 109.6 . . ?
C21 C41 H41B 109.6 . . ?
C42B C41 H41B 73.3 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C21 C41 H41C 103.4 . . ?
C42B C41 H41C 103.7 . . ?
C42 C41 H41C 141.1 . . ?
H41A C41 H41C 75.6 . . ?
H41B C41 H41C 38.1 . . ?
C21 C41 H41D 103.5 . . ?
C42B C41 H41D 104.1 . . ?
C42 C41 H41D 85.6 . . ?
H41A C41 H41D 29.8 . . ?
H41B C41 H41D 135 . . ?
H41C C41 H41D 105.3 . . ?
C43 C42 C41 115(5) . . ?
C43 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
C43 C42 H42B 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C41 C42B C43 119(6) . . ?
C41 C42B H42C 107.7 . . ?
C43 C42B H42C 107.7 . . ?
C41 C42B H42D 107.7 . . ?
C43 C42B H42D 107.7 . . ?
H42C C42B H42D 107.1 . . ?
C44 C43 C42 112(7) . . ?
C44 C43 C42B 133(7) . . ?
C42 C43 C42B 38(4) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C42B C43 H43A 72.3 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C42B C43 H43B 114.8 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43C 102.8 . . ?
C42 C43 H43C 138 . . ?
C42B C43 H43C 100.8 . . ?
H43A C43 H43C 34.1 . . ?
H43B C43 H43C 79.3 . . ?
C44 C43 H43D 107.8 . . ?
C42 C43 H43D 86.7 . . ?
C42B C43 H43D 104.6 . . ?
H43A C43 H43D 129.6 . . ?
H43B C43 H43D 26 . . ?
H43C C43 H43D 104.8 . . ?
C43 C44 C45 100(7) . . ?
C43 C44 H44A 111.7 . . ?
C45 C44 H44A 111.7 . . ?
C43 C44 H44B 111.7 . . ?
C45 C44 H44B 111.7 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 117.9 . . ?
C45 C44 H44C 111.9 . . ?
H44A C44 H44C 6.8 . . ?
H44B C44 H44C 103.7 . . ?
C43 C44 H44D 108.7 . . ?
C45 C44 H44D 108 . . ?
H44A C44 H44D 115.3 . . ?
H44B C44 H44D 5.9 . . ?
H44C C44 H44D 109.5 . . ?
C44 C45 C46 102(7) . . ?
C44 C45 H45A 111.3 . . ?
C46 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
C46 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C28 C47 C48 116(2) . . ?
C28 C47 H47A 108.4 . . ?
C48 C47 H47A 108.4 . . ?
C28 C47 H47B 108.4 . . ?
C48 C47 H47B 108.4 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48 C49 112(2) . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 C50 114(2) . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 C51 113(2) . . ?
C49 C50 H50A 109 . . ?
C51 C50 H50A 109 . . ?
C49 C50 H50B 109 . . ?
C51 C50 H50B 109 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 C50 112(2) . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C60 N1 C60 106(3) 2_556 . ?
C60 N1 C61 109.6(16) 2_556 . ?
C60 N1 C61 109.9(17) . . ?
C60 N1 C61 109.9(17) 2_556 2_556 ?
C60 N1 C61 109.6(16) . 2_556 ?
C61 N1 C61 111(3) . 2_556 ?
N1 C60 H60A 109.5 . . ?
N1 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N1 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C61 H61A 109.5 . . ?
N1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O80 C81 C82 113.5(4) . . ?
O80 C81 H81A 108.9 . . ?
C82 C81 H81A 108.9 . . ?
O80 C81 H81B 108.9 . . ?
C82 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O83 C84 C85 113.4(4) . . ?
O83 C84 H84A 108.9 . . ?
C85 C84 H84A 108.9 . . ?
O83 C84 H84B 108.9 . . ?
C85 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O100 O100 O10B 170(10) 2_656 . ?
O100 O100 O10B 5(10) 2_656 2_656 ?
O10B O100 O10B 165(10) . 2_656 ?
O100 O10B O100 5(10) . 2_656 ?
O100 O10B O10B 10(10) . 2_656 ?
O100 O10B O10B 5(10) 2_656 2_656 ?

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
C6 C1 C2 C3 -1(3) . . . . ?
C28 C1 C2 C3 -175.0(18) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C1 C2 C3 C7 170.1(18) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C7 C3 C4 C5 -170(2) . . . . ?
C2 C3 C4 O4 -175.9(17) . . . . ?
C7 C3 C4 O4 11(3) . . . . ?
C5 C4 O4 C104 -3(3) . . . . ?
C3 C4 O4 C104 176.8(19) . . . . ?
O4 C4 C5 C6 -179.7(18) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C2 C1 C6 O6 -174.2(18) . . . . ?
C28 C1 C6 O6 -1(3) . . . . ?
C2 C1 C6 C5 6(3) . . . . ?
C28 C1 C6 C5 179.1(18) . . . . ?
C4 C5 C6 O6 174.4(19) . . . . ?
C4 C5 C6 C1 -6(3) . . . . ?
C4 C3 C7 C8 -110(2) . . . . ?
C2 C3 C7 C8 77(2) . . . . ?
C4 C3 C7 C29 122(2) . . . . ?
C2 C3 C7 C29 -51(2) . . . . ?
C29 C7 C8 C9 23(3) . . . . ?
C3 C7 C8 C9 -103(2) . . . . ?
C29 C7 C8 C13 -156(2) . . . . ?
C3 C7 C8 C13 79(2) . . . . ?
C13 C8 C9 C10 2(3) . . . . ?
C7 C8 C9 C10 -176.2(19) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C8 C9 C10 C14 -180(2) . . . . ?
C9 C10 C11 O11 177.0(17) . . . . ?
C14 C10 C11 O11 -3(3) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C14 C10 C11 C12 179(2) . . . . ?
C12 C11 O11 C111 7(3) . . . . ?
C10 C11 O11 C111 -170(2) . . . . ?
O11 C11 C12 C13 -178.1(19) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
C9 C8 C13 O13 179(2) . . . . ?
C7 C8 C13 O13 -3(3) . . . . ?
C9 C8 C13 C12 -4(3) . . . . ?
C7 C8 C13 C12 175.0(19) . . . . ?
C11 C12 C13 O13 -179(2) . . . . ?
C11 C12 C13 C8 3(3) . . . . ?
C9 C10 C14 C15 89(2) . . . . ?
C11 C10 C14 C15 -91(2) . . . . ?
C9 C10 C14 C35 -39(3) . . . . ?
C11 C10 C14 C35 141(2) . . . . ?
C10 C14 C15 C20 117(2) . . . . ?
C35 C14 C15 C20 -115(2) . . . . ?
C10 C14 C15 C16 -68(3) . . . . ?
C35 C14 C15 C16 59(3) . . . . ?
C20 C15 C16 C17 -2(3) . . . . ?
C14 C15 C16 C17 -177(2) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C15 C16 C17 C21 176(2) . . . . ?
C16 C17 C18 C19 3(4) . . . . ?
C21 C17 C18 C19 -174(2) . . . . ?
C16 C17 C18 O18 -178(2) . . . . ?
C21 C17 C18 O18 5(3) . . . . ?
C19 C18 O18 C118 -4(4) . . . . ?
C17 C18 O18 C118 177(3) . . . . ?
O18 C18 C19 C20 180(2) . . . . ?
C17 C18 C19 C20 -1(4) . . . . ?
C18 C19 C20 O20 177(2) . . . . ?
C18 C19 C20 C15 -3(4) . . . . ?
C16 C15 C20 O20 -175(2) . . . . ?
C14 C15 C20 O20 -1(3) . . . . ?
C16 C15 C20 C19 4(3) . . . . ?
C14 C15 C20 C19 179(2) . . . . ?
C18 C17 C21 C41 122(3) . . . . ?
C16 C17 C21 C41 -56(3) . . . . ?
C18 C17 C21 C22 -103(3) . . . . ?
C16 C17 C21 C22 79(3) . . . . ?
C41 C21 C22 C27 -149(2) . . . . ?
C17 C21 C22 C27 78(3) . . . . ?
C41 C21 C22 C23 29(3) . . . . ?
C17 C21 C22 C23 -104(2) . . . . ?
C27 C22 C23 C24 1(3) . . . . ?
C21 C22 C23 C24 -177.1(18) . . . . ?
C22 C23 C24 C25 1(3) . . . . ?
C22 C23 C24 C28 179.0(17) . . . . ?
C23 C24 C25 O25 -179.8(16) . . . . ?
C28 C24 C25 O25 2(3) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C28 C24 C25 C26 180.0(17) . . . . ?
C24 C25 O25 C125 178.5(19) . . . . ?
C26 C25 O25 C125 1(3) . . . . ?
O25 C25 C26 C27 178.6(17) . . . . ?
C24 C25 C26 C27 1(3) . . . . ?
C23 C22 C27 O27 176.8(19) . . . . ?
C21 C22 C27 O27 -5(3) . . . . ?
C23 C22 C27 C26 -2(3) . . . . ?
C21 C22 C27 C26 176.1(17) . . . . ?
C25 C26 C27 O27 -177.9(18) . . . . ?
C25 C26 C27 C22 1(3) . . . . ?
C25 C24 C28 C47 145(2) . . . . ?
C23 C24 C28 C47 -33(3) . . . . ?
C25 C24 C28 C1 -89(2) . . . . ?
C23 C24 C28 C1 94(2) . . . . ?
C6 C1 C28 C47 -111(2) . . . . ?
C2 C1 C28 C47 63(2) . . . . ?
C6 C1 C28 C24 121(2) . . . . ?
C2 C1 C28 C24 -65(2) . . . . ?
C8 C7 C29 C30 168.2(18) . . . . ?
C3 C7 C29 C30 -64(2) . . . . ?
C7 C29 C30 C31 168(2) . . . . ?
C29 C30 C31 C32 177(2) . . . . ?
C30 C31 C32 C33 -177(2) . . . . ?
C31 C32 C33 C34 177(2) . . . . ?
C15 C14 C35 C36 64(3) . . . . ?
C10 C14 C35 C36 -169(2) . . . . ?
C14 C35 C36 C37 178(3) . . . . ?
C35 C36 C37 C38 169(4) . . . . ?
C35 C36 C37 C38B 102(4) . . . . ?
C38B C37 C38 C39 -45(5) . . . . ?
C36 C37 C38 C39 -137(4) . . . . ?
C38 C37 C38B C39B -16(6) . . . . ?
C36 C37 C38B C39B 104(8) . . . . ?
C37 C38 C39 C40 82(9) . . . . ?
C37 C38B C39B C40 134(7) . . . . ?
C38 C39 C40 C39B 23(7) . . . . ?
C38B C39B C40 C39 -69(6) . . . . ?
C22 C21 C41 C42B -167(6) . . . . ?
C17 C21 C41 C42B -34(7) . . . . ?
C22 C21 C41 C42 158(3) . . . . ?
C17 C21 C41 C42 -69(3) . . . . ?
C21 C41 C42 C43 -167(5) . . . . ?
C42B C41 C42 C43 55(7) . . . . ?
C21 C41 C42B C43 -120(6) . . . . ?
C42 C41 C42B C43 -57(7) . . . . ?
C41 C42 C43 C44 174(6) . . . . ?
C41 C42 C43 C42B -53(5) . . . . ?
C41 C42B C43 C44 128(10) . . . . ?
C41 C42B C43 C42 60(6) . . . . ?
C42 C43 C44 C45 -172(6) . . . . ?
C42B C43 C44 C45 150(9) . . . . ?
C43 C44 C45 C46 165(8) . . . . ?
C24 C28 C47 C48 -176.5(17) . . . . ?
C1 C28 C47 C48 58(2) . . . . ?
C28 C47 C48 C49 178(2) . . . . ?
C47 C48 C49 C50 177.4(19) . . . . ?
C48 C49 C50 C51 180(2) . . . . ?
C49 C50 C51 C52 -176(2) . . . . ?
O10B O100 O10B O100 -2E1(10) 2_656 . . 2_656 ?
O100 O100 O10B O10B 2E1(10) 2_656 . . 2_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O83 0.84 2.41 2.81(3) 110.1 2_546
O13 H13 O4 0.84(6) 2.03(10) 2.84(2) 16E1(2) .
O20 H20 Br1 0.83(6) 2.54(7) 3.366(16) 17E1(3) .
O27 H27 O18 0.83(6) 1.98(10) 2.78(2) 16E1(3) .

data_3
_database_code_depnum_ccdc_archive 'CCDC 690123'

_audit_creation_date             2008-05-29T15:43:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C48 H52 Br N O8.60'
_chemical_formula_weight         860.42

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.682(4)
_cell_length_b                   27.304(6)
_cell_length_c                   17.627(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9473(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    29696
_cell_measurement_theta_min      1.280
_cell_measurement_theta_max      25.00
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3606
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_measurement_device       '95mm CCD camera on κ- goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_number            29695
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             8328
_reflns_number_gt                5622
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.1076P)²+87.5551P] where P=(Fo² +2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8328
_refine_ls_number_parameters     569
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.1256
_refine_ls_wR_factor_ref         0.3151
_refine_ls_wR_factor_gt          0.2906
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.65
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.118

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.6705(4) 0.0335(3) 0.0883(4) 0.0261(17) Uani 1 1 d . . .
C2 C 0.6944(4) 0.0806(3) 0.0998(4) 0.0270(18) Uani 1 1 d . . .
H2A H 0.7368 0.0842 0.1249 0.032 Uiso 1 1 calc R . .
C3 C 0.6611(4) 0.1227(3) 0.0774(5) 0.0315(19) Uani 1 1 d . . .
C4 C 0.5976(4) 0.1161(3) 0.0402(5) 0.034(2) Uani 1 1 d . . .
C5 C 0.5717(4) 0.0690(4) 0.0290(5) 0.036(2) Uani 1 1 d . . .
H5A H 0.529 0.0652 0.0047 0.043 Uiso 1 1 calc R . .
C6 C 0.6063(4) 0.0281(3) 0.0521(4) 0.032(2) Uani 1 1 d . . .
C7 C 0.6884(4) 0.1736(3) 0.0945(5) 0.034(2) Uani 1 1 d . . .
H7A H 0.6732 0.1955 0.0523 0.04 Uiso 1 1 calc R . .
C8 C 0.6588(4) 0.1937(3) 0.1666(5) 0.035(2) Uani 1 1 d . . .
C9 C 0.6816(4) 0.1790(3) 0.2387(5) 0.0287(19) Uani 1 1 d . . .
H9A H 0.716 0.1547 0.2405 0.034 Uiso 1 1 calc R . .
C10 C 0.6579(4) 0.1971(3) 0.3073(5) 0.030(2) Uani 1 1 d . . .
C11 C 0.6030(4) 0.2306(3) 0.3030(6) 0.042(2) Uani 1 1 d . . .
C12 C 0.5765(5) 0.2448(3) 0.2308(6) 0.045(3) Uani 1 1 d . . .
H12A H 0.5385 0.2663 0.2281 0.054 Uiso 1 1 calc R . .
C13 C 0.6054(4) 0.2278(3) 0.1658(6) 0.041(2) Uani 1 1 d . . .
C14 C 0.6874(4) 0.1805(3) 0.3819(5) 0.036(2) Uani 1 1 d . . .
H14A H 0.6727 0.2047 0.4212 0.043 Uiso 1 1 calc R . .
C15 C 0.6604(4) 0.1307(3) 0.4061(5) 0.0294(19) Uani 1 1 d . . .
C16 C 0.6934(4) 0.0873(3) 0.3910(4) 0.0255(18) Uani 1 1 d . . .
H16A H 0.7349 0.0889 0.3635 0.031 Uiso 1 1 calc R . .
C17 C 0.6701(4) 0.0413(3) 0.4131(4) 0.0243(17) Uani 1 1 d . . .
C18 C 0.6065(4) 0.0396(3) 0.4502(4) 0.0236(17) Uani 1 1 d . . .
C19 C 0.5710(4) 0.0827(3) 0.4654(5) 0.034(2) Uani 1 1 d . . .
H19A H 0.5283 0.0813 0.4904 0.04 Uiso 1 1 calc R . .
C20 C 0.5981(4) 0.1273(3) 0.4443(5) 0.036(2) Uani 1 1 d . . .
C21 C 0.7098(4) -0.0045(3) 0.3967(4) 0.0243(17) Uani 1 1 d . . .
H21A H 0.7004 -0.0279 0.439 0.029 Uiso 1 1 calc R . .
C22 C 0.6862(4) -0.0295(3) 0.3230(4) 0.0234(17) Uani 1 1 d . . .
C23 C 0.7054(4) -0.0117(3) 0.2540(4) 0.0201(16) Uani 1 1 d . . .
H23A H 0.7325 0.0171 0.2524 0.024 Uiso 1 1 calc R . .
C24 C 0.6871(4) -0.0339(3) 0.1855(4) 0.0253(18) Uani 1 1 d . . .
C25 C 0.6460(4) -0.0754(3) 0.1885(5) 0.0311(19) Uani 1 1 d . . .
C26 C 0.6255(4) -0.0940(3) 0.2591(4) 0.0296(19) Uani 1 1 d . . .
H26A H 0.598 -0.1225 0.2616 0.036 Uiso 1 1 calc R . .
C27 C 0.6451(4) -0.0708(2) 0.3245(4) 0.0193(16) Uani 1 1 d . . .
C28 C 0.7106(4) -0.0117(3) 0.1100(4) 0.0233(17) Uani 1 1 d . . .
H28A H 0.7012 -0.0368 0.0701 0.028 Uiso 1 1 calc R . .
C29 C 0.7662(4) 0.1750(3) 0.0956(5) 0.037(2) Uani 1 1 d . . .
H29A H 0.7838 0.1635 0.0468 0.055 Uiso 1 1 calc R . .
H29B H 0.7831 0.1538 0.1363 0.055 Uiso 1 1 calc R . .
H29C H 0.7814 0.2087 0.1045 0.055 Uiso 1 1 calc R . .
C30 C 0.7664(4) 0.1815(3) 0.3796(5) 0.034(2) Uani 1 1 d . . .
H30A H 0.7844 0.169 0.4277 0.051 Uiso 1 1 calc R . .
H30B H 0.782 0.2153 0.372 0.051 Uiso 1 1 calc R . .
H30C H 0.7826 0.161 0.3378 0.051 Uiso 1 1 calc R . .
C31 C 0.7869(4) 0.0044(3) 0.3959(5) 0.035(2) Uani 1 1 d . . .
H31A H 0.7989 0.0276 0.4361 0.052 Uiso 1 1 calc R . .
H31B H 0.8003 0.018 0.3466 0.052 Uiso 1 1 calc R . .
H31C H 0.8108 -0.0266 0.4044 0.052 Uiso 1 1 calc R . .
C32 C 0.7884(4) -0.0032(3) 0.1098(4) 0.0278(19) Uani 1 1 d . . .
H32A H 0.8018 0.0128 0.0623 0.042 Uiso 1 1 calc R . .
H32B H 0.8118 -0.0347 0.1142 0.042 Uiso 1 1 calc R . .
H32C H 0.8009 0.0177 0.1528 0.042 Uiso 1 1 calc R . .
C51 C 0.5209(4) 0.0102(3) 0.2485(5) 0.034(2) Uani 1 1 d D . .
H51A H 0.5469 0.0088 0.2004 0.041 Uiso 1 1 calc R A 1
H51B H 0.554 0.0077 0.2905 0.041 Uiso 1 1 calc R A 1
C52 C 0.4758(4) -0.0332(3) 0.2517(5) 0.0310(19) Uani 1 1 d D B .
C53 C 0.4588(5) -0.0576(4) 0.1849(6) 0.055(3) Uani 1 1 d . . .
H53A H 0.4743 -0.045 0.1377 0.066 Uiso 1 1 calc R B .
C54 C 0.4211(5) -0.0987(4) 0.1856(7) 0.058(3) Uani 1 1 d . B .
H54A H 0.4097 -0.1145 0.1393 0.07 Uiso 1 1 calc R . .
C55 C 0.3985(5) -0.1183(4) 0.2549(6) 0.050(3) Uani 1 1 d . . .
H55A H 0.3708 -0.1467 0.2564 0.059 Uiso 1 1 calc R B .
C56 C 0.4174(5) -0.0952(4) 0.3191(6) 0.045(3) Uani 1 1 d . B .
H56A H 0.4048 -0.1094 0.3663 0.055 Uiso 1 1 calc R . .
C57 C 0.4541(4) -0.0523(3) 0.3201(5) 0.038(2) Uani 1 1 d . . .
H57A H 0.4642 -0.0363 0.3665 0.045 Uiso 1 1 calc R B .
C61 C 0.4364(6) 0.0669(5) 0.1858(7) 0.033(3) Uani 0.698(10) 1 d PD B 1
H61A H 0.4627 0.0653 0.138 0.04 Uiso 0.698(10) 1 calc PR B 1
H61B H 0.4047 0.0388 0.1861 0.04 Uiso 0.698(10) 1 calc PR B 1
C62 C 0.3958(4) 0.1132(3) 0.1861(7) 0.040(3) Uani 0.698(10) 1 d PGD B 1
C63 C 0.3348(5) 0.1170(4) 0.2255(8) 0.055(6) Uani 0.698(10) 1 d PG B 1
H63 H 0.3182 0.0897 0.2535 0.066 Uiso 0.698(10) 1 calc PR B 1
C64 C 0.2982(5) 0.1605(6) 0.2239(10) 0.081(5) Uani 0.698(10) 1 d PG B 1
H64 H 0.2565 0.163 0.2508 0.097 Uiso 0.698(10) 1 calc PR B 1
C65 C 0.3225(7) 0.2003(4) 0.1829(11) 0.131(11) Uani 0.698(10) 1 d PG B 1
H65 H 0.2975 0.23 0.1818 0.157 Uiso 0.698(10) 1 calc PR B 1
C66 C 0.3835(7) 0.1966(4) 0.1435(11) 0.150(14) Uani 0.698(10) 1 d PG B 1
H66 H 0.4001 0.2238 0.1155 0.18 Uiso 0.698(10) 1 calc PR B 1
C67 C 0.4201(5) 0.1531(4) 0.1451(8) 0.089(7) Uani 0.698(10) 1 d PG B 1
H67 H 0.4618 0.1505 0.1182 0.106 Uiso 0.698(10) 1 calc PR B 1
N1 N 0.4863(6) 0.0612(5) 0.2533(7) 0.030(3) Uani 0.698(10) 1 d PDU B 1
C81 C 0.4490(8) 0.0659(6) 0.3270(8) 0.037(3) Uani 0.698(10) 1 d PD B 1
H81A H 0.4798 0.0583 0.369 0.056 Uiso 0.698(10) 1 calc PR B 1
H81B H 0.4106 0.043 0.3277 0.056 Uiso 0.698(10) 1 calc PR B 1
H81C H 0.432 0.0994 0.3325 0.056 Uiso 0.698(10) 1 calc PR B 1
C61B C 0.4416(19) 0.0723(12) 0.2995(19) 0.033(3) Uani 0.302(10) 1 d PDU B 2
H61C H 0.4077 0.0459 0.3069 0.04 Uiso 0.302(10) 1 calc PR B 2
H61D H 0.4685 0.0754 0.3468 0.04 Uiso 0.302(10) 1 calc PR B 2
C62B C 0.4060(10) 0.1196(7) 0.2835(16) 0.040(3) Uani 0.302(10) 1 d PGDU B 2
C63B C 0.3413(12) 0.1172(9) 0.252(2) 0.09(2) Uani 0.302(10) 1 d PG B 2
H63B H 0.322 0.0863 0.2397 0.104 Uiso 0.302(10) 1 calc PR B 2
C64B C 0.3049(11) 0.1600(12) 0.239(2) 0.081(5) Uani 0.302(10) 1 d PGU B 2
H64B H 0.2606 0.1583 0.2176 0.097 Uiso 0.302(10) 1 calc PR B 2
C65B C 0.3331(15) 0.2051(9) 0.257(2) 0.11(3) Uani 0.302(10) 1 d PG B 2
H65B H 0.3082 0.2343 0.2482 0.136 Uiso 0.302(10) 1 calc PR B 2
C66B C 0.3979(16) 0.2075(7) 0.2885(19) 0.084(15) Uani 0.302(10) 1 d PG B 2
H66B H 0.4172 0.2383 0.301 0.101 Uiso 0.302(10) 1 calc PR B 2
C67B C 0.4343(11) 0.1647(9) 0.3017(15) 0.067(12) Uani 0.302(10) 1 d PG B 2
H67B H 0.4785 0.1663 0.3231 0.08 Uiso 0.302(10) 1 calc PR B 2
N1B N 0.4893(16) 0.0589(12) 0.2329(19) 0.030(3) Uani 0.302(10) 1 d PD B 2
C81B C 0.4571(16) 0.0508(12) 0.1573(17) 0.037(3) Uani 0.302(10) 1 d PDU B 2
H81D H 0.4898 0.0352 0.1231 0.056 Uiso 0.302(10) 1 calc PR B 2
H81E H 0.443 0.0824 0.136 0.056 Uiso 0.302(10) 1 calc PR B 2
H81F H 0.4172 0.0296 0.1631 0.056 Uiso 0.302(10) 1 calc PR B 2
C71 C 0.5420(5) 0.0976(4) 0.2425(7) 0.056(3) Uani 1 1 d D . .
H71A H 0.5674 0.0897 0.1963 0.085 Uiso 0.698(10) 1 calc PR B 1
H71B H 0.5727 0.0966 0.2863 0.085 Uiso 0.698(10) 1 calc PR B 1
H71C H 0.5225 0.1305 0.2379 0.085 Uiso 0.698(10) 1 calc PR B 1
H71D H 0.5741 0.0967 0.2 0.085 Uiso 0.302(10) 1 d PR B 2
H71E H 0.5669 0.0937 0.2903 0.085 Uiso 0.302(10) 1 d PR B 2
H71F H 0.5182 0.1291 0.2427 0.085 Uiso 0.302(10) 1 d PR B 2
O4 O 0.5592(3) 0.1547(3) 0.0163(4) 0.056(2) Uani 1 1 d . . .
H4A H 0.5823 0.1805 0.0187 0.084 Uiso 1 1 calc R . .
O6 O 0.5783(3) -0.0168(2) 0.0382(3) 0.0347(14) Uani 1 1 d . . .
H6 H 0.5393 -0.0131 0.0195 0.052 Uiso 1 1 calc R . .
O11 O 0.5751(3) 0.2515(2) 0.3669(5) 0.058(2) Uani 1 1 d . . .
H11 H 0.5693 0.2299 0.4002 0.088 Uiso 1 1 calc R . .
O13 O 0.5804(3) 0.2412(2) 0.0949(4) 0.059(2) Uani 1 1 d . . .
H13A H 0.5479 0.2608 0.1004 0.089 Uiso 1 1 calc R . .
O18 O 0.5767(3) -0.00342(19) 0.4732(3) 0.0332(14) Uani 1 1 d . . .
H18A H 0.594 -0.027 0.4495 0.05 Uiso 1 1 calc R . .
O20 O 0.5646(3) 0.1709(2) 0.4597(4) 0.0460(17) Uani 1 1 d . . .
H20A H 0.5376 0.1667 0.4961 0.069 Uiso 1 1 calc R . .
O25 O 0.6257(3) -0.0964(2) 0.1225(3) 0.0399(15) Uani 1 1 d . . .
H25A H 0.6033 -0.0761 0.097 0.06 Uiso 1 1 calc R . .
O27 O 0.6241(3) -0.0870(2) 0.3944(3) 0.0336(14) Uani 1 1 d . . .
H27A H 0.6009 -0.1126 0.3892 0.05 Uiso 1 1 calc R . .
Br1 Br 0.45530(5) 0.18468(4) 0.58811(6) 0.0484(3) Uani 1 1 d . . .
O1W O 0.4129(16) 0.2148(12) 0.365(2) 0.104(9) Uani 0.32 1 d P C 1
O2W O 0.4131(18) 0.2643(14) 0.343(2) 0.104(9) Uani 0.28 1 d PU B 2


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C2 1.383(11) . ?
C1 C6 1.424(11) . ?
C1 C28 1.514(11) . ?
C2 C3 1.381(11) . ?
C2 H2A 0.95 . ?
C3 C4 1.422(11) . ?
C3 C7 1.520(12) . ?
C4 O4 1.362(10) . ?
C4 C5 1.398(13) . ?
C5 C6 1.369(12) . ?
C5 H5A 0.95 . ?
C6 O6 1.365(10) . ?
C7 C8 1.503(12) . ?
C7 C29 1.531(11) . ?
C7 H7A 1 . ?
C8 C13 1.403(11) . ?
C8 C9 1.406(12) . ?
C9 C10 1.388(12) . ?
C9 H9A 0.95 . ?
C10 C11 1.417(11) . ?
C10 C14 1.507(13) . ?
C11 O11 1.378(11) . ?
C11 C12 1.430(14) . ?
C12 C13 1.361(14) . ?
C12 H12A 0.95 . ?
C13 O13 1.393(12) . ?
C14 C15 1.521(11) . ?
C14 C30 1.556(11) . ?
C14 H14A 1 . ?
C15 C16 1.376(11) . ?
C15 C20 1.402(11) . ?
C16 C17 1.394(11) . ?
C16 H16A 0.95 . ?
C17 C18 1.413(10) . ?
C17 C21 1.504(11) . ?
C18 O18 1.374(9) . ?
C18 C19 1.395(11) . ?
C19 C20 1.381(12) . ?
C19 H19A 0.95 . ?
C20 O20 1.387(10) . ?
C21 C22 1.538(10) . ?
C21 C31 1.538(11) . ?
C21 H21A 1 . ?
C22 C23 1.364(11) . ?
C22 C27 1.389(10) . ?
C23 C24 1.398(11) . ?
C23 H23A 0.95 . ?
C24 C25 1.393(11) . ?
C24 C28 1.534(10) . ?
C25 O25 1.357(9) . ?
C25 C26 1.404(11) . ?
C26 C27 1.371(10) . ?
C26 H26A 0.95 . ?
C27 O27 1.372(8) . ?
C28 C32 1.550(10) . ?
C28 H28A 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C51 C52 1.482(10) . ?
C51 N1B 1.49(4) . ?
C51 N1 1.551(15) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 C57 1.381(12) . ?
C52 C53 1.394(13) . ?
C53 C54 1.346(14) . ?
C53 H53A 0.95 . ?
C54 C55 1.405(15) . ?
C54 H54A 0.95 . ?
C55 C56 1.347(14) . ?
C55 H55A 0.95 . ?
C56 C57 1.375(13) . ?
C56 H56A 0.95 . ?
C57 H57A 0.95 . ?
C61 C62 1.498(13) . ?
C61 N1 1.550(13) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 C63 1.39 . ?
C62 C67 1.39 . ?
C63 C64 1.39 . ?
C63 H63 0.95 . ?
C64 C65 1.39 . ?
C64 H64 0.95 . ?
C65 C66 1.39 . ?
C65 H65 0.95 . ?
C66 C67 1.39 . ?
C66 H66 0.95 . ?
C67 H67 0.95 . ?
N1 C71 1.494(11) . ?
N1 C81 1.497(14) . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C61B C62B 1.496(19) . ?
C61B N1B 1.55(2) . ?
C61B H61C 0.99 . ?
C61B H61D 0.99 . ?
C62B C63B 1.39 . ?
C62B C67B 1.39 . ?
C63B C64B 1.39 . ?
C63B H63B 0.95 . ?
C64B C65B 1.39 . ?
C64B H64B 0.95 . ?
C65B C66B 1.39 . ?
C65B H65B 0.95 . ?
C66B C67B 1.39 . ?
C66B O2W 1.85(4) . ?
C66B H66B 0.95 . ?
C67B H67B 0.95 . ?
N1B C71 1.493(16) . ?
N1B C81B 1.493(18) . ?
C81B H81D 0.98 . ?
C81B H81E 0.98 . ?
C81B H81F 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C71 H71D 0.98 . ?
C71 H71E 0.98 . ?
C71 H71F 0.98 . ?
O4 H4A 0.84 . ?
O6 H6 0.84 . ?
O11 H11 0.84 . ?
O13 H13A 0.84 . ?
O18 H18A 0.84 . ?
O20 H20A 0.84 . ?
O25 H25A 0.84 . ?
O27 H27A 0.84 . ?

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
C2 C1 C6 117.7(7) . . ?
C2 C1 C28 122.9(7) . . ?
C6 C1 C28 119.4(7) . . ?
C3 C2 C1 124.7(7) . . ?
C3 C2 H2A 117.6 . . ?
C1 C2 H2A 117.6 . . ?
C2 C3 C4 116.4(8) . . ?
C2 C3 C7 122.4(7) . . ?
C4 C3 C7 121.1(7) . . ?
O4 C4 C5 117.7(7) . . ?
O4 C4 C3 122.2(8) . . ?
C5 C4 C3 120.1(8) . . ?
C6 C5 C4 121.9(8) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
O6 C6 C5 118.6(7) . . ?
O6 C6 C1 122.2(8) . . ?
C5 C6 C1 119.3(8) . . ?
C8 C7 C3 111.4(6) . . ?
C8 C7 C29 111.5(8) . . ?
C3 C7 C29 112.4(7) . . ?
C8 C7 H7A 107.1 . . ?
C3 C7 H7A 107.1 . . ?
C29 C7 H7A 107.1 . . ?
C13 C8 C9 115.9(8) . . ?
C13 C8 C7 121.7(8) . . ?
C9 C8 C7 122.4(7) . . ?
C10 C9 C8 125.4(7) . . ?
C10 C9 H9A 117.3 . . ?
C8 C9 H9A 117.3 . . ?
C9 C10 C11 116.0(8) . . ?
C9 C10 C14 121.6(7) . . ?
C11 C10 C14 122.3(8) . . ?
O11 C11 C10 121.8(9) . . ?
O11 C11 C12 118.0(8) . . ?
C10 C11 C12 120.1(9) . . ?
C13 C12 C11 120.2(8) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 O13 121.1(8) . . ?
C12 C13 C8 122.2(9) . . ?
O13 C13 C8 116.6(9) . . ?
C10 C14 C15 112.3(7) . . ?
C10 C14 C30 110.9(7) . . ?
C15 C14 C30 111.8(7) . . ?
C10 C14 H14A 107.2 . . ?
C15 C14 H14A 107.2 . . ?
C30 C14 H14A 107.2 . . ?
C16 C15 C20 116.8(8) . . ?
C16 C15 C14 123.4(7) . . ?
C20 C15 C14 119.9(7) . . ?
C15 C16 C17 124.5(7) . . ?
C15 C16 H16A 117.8 . . ?
C17 C16 H16A 117.8 . . ?
C16 C17 C18 116.8(7) . . ?
C16 C17 C21 121.8(7) . . ?
C18 C17 C21 121.4(7) . . ?
O18 C18 C19 116.7(7) . . ?
O18 C18 C17 123.0(7) . . ?
C19 C18 C17 120.3(7) . . ?
C20 C19 C18 120.0(7) . . ?
C20 C19 H19A 120 . . ?
C18 C19 H19A 120 . . ?
C19 C20 O20 121.4(7) . . ?
C19 C20 C15 121.6(8) . . ?
O20 C20 C15 117.0(8) . . ?
C17 C21 C22 112.0(6) . . ?
C17 C21 C31 112.4(6) . . ?
C22 C21 C31 111.1(6) . . ?
C17 C21 H21A 106.9 . . ?
C22 C21 H21A 106.9 . . ?
C31 C21 H21A 106.9 . . ?
C23 C22 C27 117.9(7) . . ?
C23 C22 C21 120.8(7) . . ?
C27 C22 C21 121.3(7) . . ?
C22 C23 C24 123.0(7) . . ?
C22 C23 H23A 118.5 . . ?
C24 C23 H23A 118.5 . . ?
C25 C24 C23 118.1(7) . . ?
C25 C24 C28 121.9(7) . . ?
C23 C24 C28 120.0(7) . . ?
O25 C25 C24 118.9(7) . . ?
O25 C25 C26 121.5(7) . . ?
C24 C25 C26 119.6(7) . . ?
C27 C26 C25 119.9(7) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 O27 121.5(7) . . ?
C26 C27 C22 121.5(7) . . ?
O27 C27 C22 117.0(6) . . ?
C1 C28 C24 112.7(6) . . ?
C1 C28 C32 113.1(6) . . ?
C24 C28 C32 111.0(6) . . ?
C1 C28 H28A 106.5 . . ?
C24 C28 H28A 106.5 . . ?
C32 C28 H28A 106.5 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C52 C51 N1B 118.1(10) . . ?
C52 C51 N1 116.9(6) . . ?
N1B C51 N1 13.8(17) . . ?
C52 C51 H51A 108.1 . . ?
N1B C51 H51A 95.4 . . ?
N1 C51 H51A 108.1 . . ?
C52 C51 H51B 108.1 . . ?
N1B C51 H51B 118.3 . . ?
N1 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C57 C52 C53 118.8(8) . . ?
C57 C52 C51 121.4(8) . . ?
C53 C52 C51 119.6(8) . . ?
C54 C53 C52 121.5(10) . . ?
C54 C53 H53A 119.2 . . ?
C52 C53 H53A 119.2 . . ?
C53 C54 C55 120.0(10) . . ?
C53 C54 H54A 120 . . ?
C55 C54 H54A 120 . . ?
C56 C55 C54 117.7(9) . . ?
C56 C55 H55A 121.2 . . ?
C54 C55 H55A 121.2 . . ?
C55 C56 C57 123.6(9) . . ?
C55 C56 H56A 118.2 . . ?
C57 C56 H56A 118.2 . . ?
C56 C57 C52 118.2(9) . . ?
C56 C57 H57A 120.9 . . ?
C52 C57 H57A 120.9 . . ?
C62 C61 N1 114.9(12) . . ?
C62 C61 H61A 108.5 . . ?
N1 C61 H61A 108.5 . . ?
C62 C61 H61B 108.5 . . ?
N1 C61 H61B 108.5 . . ?
H61A C61 H61B 107.5 . . ?
C63 C62 C67 120 . . ?
C63 C62 C61 121.6(8) . . ?
C67 C62 C61 118.4(8) . . ?
C64 C63 C62 120 . . ?
C64 C63 H63 120 . . ?
C62 C63 H63 120 . . ?
C65 C64 C63 120 . . ?
C65 C64 H64 120 . . ?
C63 C64 H64 120 . . ?
C64 C65 C66 120 . . ?
C64 C65 H65 120 . . ?
C66 C65 H65 120 . . ?
C67 C66 C65 120 . . ?
C67 C66 H66 120 . . ?
C65 C66 H66 120 . . ?
C66 C67 C62 120 . . ?
C66 C67 H67 120 . . ?
C62 C67 H67 120 . . ?
C71 N1 C81 114.4(11) . . ?
C71 N1 C61 107.4(9) . . ?
C81 N1 C61 110.3(10) . . ?
C71 N1 C51 105.6(9) . . ?
C81 N1 C51 109.9(10) . . ?
C61 N1 C51 109.0(10) . . ?
C62B C61B N1B 110(3) . . ?
C62B C61B H61C 109.6 . . ?
N1B C61B H61C 109.6 . . ?
C62B C61B H61D 109.6 . . ?
N1B C61B H61D 109.6 . . ?
H61C C61B H61D 108.1 . . ?
C63B C62B C67B 120 . . ?
C63B C62B C61B 118(2) . . ?
C67B C62B C61B 122(2) . . ?
C62B C63B C64B 120 . . ?
C62B C63B H63B 120 . . ?
C64B C63B H63B 120 . . ?
C65B C64B C63B 120 . . ?
C65B C64B H64B 120 . . ?
C63B C64B H64B 120 . . ?
C64B C65B C66B 120 . . ?
C64B C65B H65B 120 . . ?
C66B C65B H65B 120 . . ?
C65B C66B C67B 120 . . ?
C65B C66B O2W 113(2) . . ?
C67B C66B O2W 122(2) . . ?
C65B C66B H66B 120 . . ?
C67B C66B H66B 120 . . ?
O2W C66B H66B 21.8 . . ?
C66B C67B C62B 120 . . ?
C66B C67B H67B 120 . . ?
C62B C67B H67B 120 . . ?
C51 N1B C71 109(2) . . ?
C51 N1B C81B 102(2) . . ?
C71 N1B C81B 120(2) . . ?
C51 N1B C61B 109(2) . . ?
C71 N1B C61B 100(3) . . ?
C81B N1B C61B 117(3) . . ?
N1B C81B H81D 109.5 . . ?
N1B C81B H81E 109.5 . . ?
H81D C81B H81E 109.5 . . ?
N1B C81B H81F 109.5 . . ?
H81D C81B H81F 109.5 . . ?
H81E C81B H81F 109.5 . . ?
N1B C71 N1 14.3(17) . . ?
N1B C71 H71A 95.9 . . ?
N1 C71 H71A 109.5 . . ?
N1B C71 H71B 119.9 . . ?
N1 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N1B C71 H71C 111.6 . . ?
N1 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N1B C71 H71D 110 . . ?
N1 C71 H71D 123.6 . . ?
H71A C71 H71D 14.1 . . ?
H71B C71 H71D 101.8 . . ?
H71C C71 H71D 102.2 . . ?
N1B C71 H71E 111.6 . . ?
N1 C71 H71E 100.7 . . ?
H71A C71 H71E 115.8 . . ?
H71B C71 H71E 9.1 . . ?
H71C C71 H71E 111.5 . . ?
H71D C71 H71E 109.5 . . ?
N1B C71 H71F 106.8 . . ?
N1 C71 H71F 103.4 . . ?
H71A C71 H71F 116.1 . . ?
H71B C71 H71F 108.6 . . ?
H71C C71 H71F 7.4 . . ?
H71D C71 H71F 109.5 . . ?
H71E C71 H71F 109.5 . . ?
C4 O4 H4A 109.5 . . ?
C6 O6 H6 109.5 . . ?
C11 O11 H11 109.5 . . ?
C13 O13 H13A 109.5 . . ?
C18 O18 H18A 109.5 . . ?
C20 O20 H20A 109.5 . . ?
C25 O25 H25A 109.5 . . ?
C27 O27 H27A 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
C6 C1 C2 C3 -1.3(12) . . . . ?
C28 C1 C2 C3 176.6(7) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C1 C2 C3 C7 177.4(8) . . . . ?
C2 C3 C4 O4 179.0(8) . . . . ?
C7 C3 C4 O4 1.7(12) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C7 C3 C4 C5 -176.3(8) . . . . ?
O4 C4 C5 C6 -179.1(8) . . . . ?
C3 C4 C5 C6 -0.9(13) . . . . ?
C4 C5 C6 O6 -179.0(7) . . . . ?
C4 C5 C6 C1 -0.2(12) . . . . ?
C2 C1 C6 O6 -180.0(7) . . . . ?
C28 C1 C6 O6 2.0(11) . . . . ?
C2 C1 C6 C5 1.3(11) . . . . ?
C28 C1 C6 C5 -176.7(7) . . . . ?
C2 C3 C7 C8 -93.8(9) . . . . ?
C4 C3 C7 C8 83.3(9) . . . . ?
C2 C3 C7 C29 32.2(11) . . . . ?
C4 C3 C7 C29 -150.7(8) . . . . ?
C3 C7 C8 C13 -100.7(9) . . . . ?
C29 C7 C8 C13 132.9(8) . . . . ?
C3 C7 C8 C9 77.9(9) . . . . ?
C29 C7 C8 C9 -48.6(10) . . . . ?
C13 C8 C9 C10 -3.3(12) . . . . ?
C7 C8 C9 C10 178.1(8) . . . . ?
C8 C9 C10 C11 4.6(11) . . . . ?
C8 C9 C10 C14 -177.5(7) . . . . ?
C9 C10 C11 O11 -179.5(7) . . . . ?
C14 C10 C11 O11 2.7(12) . . . . ?
C9 C10 C11 C12 -1.6(11) . . . . ?
C14 C10 C11 C12 -179.4(7) . . . . ?
O11 C11 C12 C13 175.5(8) . . . . ?
C10 C11 C12 C13 -2.5(13) . . . . ?
C11 C12 C13 O13 -179.9(8) . . . . ?
C11 C12 C13 C8 4.0(13) . . . . ?
C9 C8 C13 C12 -1.2(12) . . . . ?
C7 C8 C13 C12 177.4(8) . . . . ?
C9 C8 C13 O13 -177.5(7) . . . . ?
C7 C8 C13 O13 1.2(12) . . . . ?
C9 C10 C14 C15 -78.6(9) . . . . ?
C11 C10 C14 C15 99.1(9) . . . . ?
C9 C10 C14 C30 47.3(10) . . . . ?
C11 C10 C14 C30 -135.0(8) . . . . ?
C10 C14 C15 C16 94.6(9) . . . . ?
C30 C14 C15 C16 -30.8(11) . . . . ?
C10 C14 C15 C20 -83.7(9) . . . . ?
C30 C14 C15 C20 150.8(8) . . . . ?
C20 C15 C16 C17 -2.2(12) . . . . ?
C14 C15 C16 C17 179.4(8) . . . . ?
C15 C16 C17 C18 3.3(11) . . . . ?
C15 C16 C17 C21 -178.2(7) . . . . ?
C16 C17 C18 O18 178.2(7) . . . . ?
C21 C17 C18 O18 -0.3(11) . . . . ?
C16 C17 C18 C19 -2.1(11) . . . . ?
C21 C17 C18 C19 179.4(7) . . . . ?
O18 C18 C19 C20 179.7(8) . . . . ?
C17 C18 C19 C20 0.0(12) . . . . ?
C18 C19 C20 O20 -178.9(8) . . . . ?
C18 C19 C20 C15 1.3(13) . . . . ?
C16 C15 C20 C19 -0.2(12) . . . . ?
C14 C15 C20 C19 178.3(8) . . . . ?
C16 C15 C20 O20 180.0(7) . . . . ?
C14 C15 C20 O20 -1.6(12) . . . . ?
C16 C17 C21 C22 -94.7(8) . . . . ?
C18 C17 C21 C22 83.7(9) . . . . ?
C16 C17 C21 C31 31.3(10) . . . . ?
C18 C17 C21 C31 -150.3(7) . . . . ?
C17 C21 C22 C23 77.5(9) . . . . ?
C31 C21 C22 C23 -49.3(10) . . . . ?
C17 C21 C22 C27 -102.8(8) . . . . ?
C31 C21 C22 C27 130.5(8) . . . . ?
C27 C22 C23 C24 -1.8(11) . . . . ?
C21 C22 C23 C24 178.0(7) . . . . ?
C22 C23 C24 C25 1.6(11) . . . . ?
C22 C23 C24 C28 179.9(7) . . . . ?
C23 C24 C25 O25 177.6(7) . . . . ?
C28 C24 C25 O25 -0.6(12) . . . . ?
C23 C24 C25 C26 -1.1(11) . . . . ?
C28 C24 C25 C26 -179.3(7) . . . . ?
O25 C25 C26 C27 -177.8(8) . . . . ?
C24 C25 C26 C27 0.9(12) . . . . ?
C25 C26 C27 O27 177.8(7) . . . . ?
C25 C26 C27 C22 -1.1(12) . . . . ?
C23 C22 C27 C26 1.6(11) . . . . ?
C21 C22 C27 C26 -178.2(7) . . . . ?
C23 C22 C27 O27 -177.4(7) . . . . ?
C21 C22 C27 O27 2.8(11) . . . . ?
C2 C1 C28 C24 99.9(9) . . . . ?
C6 C1 C28 C24 -82.2(8) . . . . ?
C2 C1 C28 C32 -27.1(10) . . . . ?
C6 C1 C28 C32 150.8(7) . . . . ?
C25 C24 C28 C1 102.2(9) . . . . ?
C23 C24 C28 C1 -76.0(9) . . . . ?
C25 C24 C28 C32 -129.7(8) . . . . ?
C23 C24 C28 C32 52.1(10) . . . . ?
N1B C51 C52 C57 -99.4(18) . . . . ?
N1 C51 C52 C57 -83.8(11) . . . . ?
N1B C51 C52 C53 85.4(18) . . . . ?
N1 C51 C52 C53 100.9(11) . . . . ?
C57 C52 C53 C54 1.1(15) . . . . ?
C51 C52 C53 C54 176.4(9) . . . . ?
C52 C53 C54 C55 -0.8(17) . . . . ?
C53 C54 C55 C56 -1.6(16) . . . . ?
C54 C55 C56 C57 3.9(15) . . . . ?
C55 C56 C57 C52 -3.6(14) . . . . ?
C53 C52 C57 C56 1.0(13) . . . . ?
C51 C52 C57 C56 -174.2(8) . . . . ?
N1 C61 C62 C63 -86.2(12) . . . . ?
N1 C61 C62 C67 94.3(12) . . . . ?
C67 C62 C63 C64 0 . . . . ?
C61 C62 C63 C64 -179.5(11) . . . . ?
C62 C63 C64 C65 0 . . . . ?
C63 C64 C65 C66 0 . . . . ?
C64 C65 C66 C67 0 . . . . ?
C65 C66 C67 C62 0 . . . . ?
C63 C62 C67 C66 0 . . . . ?
C61 C62 C67 C66 179.5(11) . . . . ?
C62 C61 N1 C71 -69.9(13) . . . . ?
C62 C61 N1 C81 55.4(13) . . . . ?
C62 C61 N1 C51 176.1(9) . . . . ?
C52 C51 N1 C71 -175.6(9) . . . . ?
N1B C51 N1 C71 -77(4) . . . . ?
C52 C51 N1 C81 60.5(12) . . . . ?
N1B C51 N1 C81 159(4) . . . . ?
C52 C51 N1 C61 -60.4(11) . . . . ?
N1B C51 N1 C61 38(4) . . . . ?
N1B C61B C62B C63B 96(3) . . . . ?
N1B C61B C62B C67B -87(3) . . . . ?
C67B C62B C63B C64B 0 . . . . ?
C61B C62B C63B C64B 177(3) . . . . ?
C62B C63B C64B C65B 0 . . . . ?
C63B C64B C65B C66B 0 . . . . ?
C64B C65B C66B C67B 0 . . . . ?
C64B C65B C66B O2W -157(3) . . . . ?
C65B C66B C67B C62B 0 . . . . ?
O2W C66B C67B C62B 155(3) . . . . ?
C63B C62B C67B C66B 0 . . . . ?
C61B C62B C67B C66B -177(3) . . . . ?
C52 C51 N1B C71 172.5(14) . . . . ?
N1 C51 N1B C71 83(4) . . . . ?
C52 C51 N1B C81B -60(2) . . . . ?
N1 C51 N1B C81B -149(5) . . . . ?
C52 C51 N1B C61B 65(2) . . . . ?
N1 C51 N1B C61B -24(4) . . . . ?
C62B C61B N1B C51 -177(2) . . . . ?
C62B C61B N1B C71 70(3) . . . . ?
C62B C61B N1B C81B -62(4) . . . . ?
C51 N1B C71 N1 -90(8) . . . . ?
C81B N1B C71 N1 153(11) . . . . ?
C61B N1B C71 N1 24(7) . . . . ?
C81 N1 C71 N1B -168(9) . . . . ?
C61 N1 C71 N1B -45(8) . . . . ?
C51 N1 C71 N1B 71(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O13 0.84 2.13 2.770(11) 132.4 .
O6 H6 O6 0.84 2.66 3.484(11) 168.8 5_655
O11 H11 O20 0.84 1.92 2.750(10) 167.3 .
O18 H18A O27 0.84 1.99 2.830(8) 172.9 .
O25 H25A O6 0.84 1.98 2.795(9) 161.7 .
O20 H20A Br1 0.84 2.35 3.145(6) 159.4 .
O13 H13A Br1 0.84 2.36 3.190(6) 168.1 8_565
O27 H27A Br1 0.84 2.29 3.107(5) 163.2 5_656

# Attachment 'CCDC690124.cif'

data_4
_database_code_depnum_ccdc_archive 'CCDC 690124'

_audit_creation_date             2008-08-13T11:14:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C76 H86 Cl2 N4 O8'
_chemical_formula_weight         1254.39

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.851(3)
_cell_length_b                   14.534(3)
_cell_length_c                   20.177(4)
_cell_angle_alpha                106.64(3)
_cell_angle_beta                 98.21(3)
_cell_angle_gamma                99.87(3)
_cell_volume                     3482.9(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    20993
_cell_measurement_theta_min      1.08
_cell_measurement_theta_max      25
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_av_unetI/netI     0.1207
_diffrn_reflns_number            20993
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             12239
_reflns_number_gt                7219
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.0601P)²+11.2626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12239
_refine_ls_number_parameters     914
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.186
_refine_ls_R_factor_gt           0.1145
_refine_ls_wR_factor_ref         0.2668
_refine_ls_wR_factor_gt          0.2292
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.072

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.9217(4) 1.1913(4) 0.8935(3) 0.0296(13) Uani 1 1 d . . .
C2 C 0.9718(4) 1.2819(4) 0.8894(3) 0.0295(13) Uani 1 1 d . . .
H2A H 1.0362 1.3175 0.9229 0.035 Uiso 1 1 calc R . .
C3 C 0.9339(4) 1.3237(4) 0.8395(3) 0.0282(12) Uani 1 1 d . . .
C4 C 0.8400(4) 1.2685(4) 0.7900(3) 0.0323(13) Uani 1 1 d . . .
O4 O 0.7996(3) 1.3079(3) 0.7402(2) 0.0446(11) Uani 1 1 d . . .
H4A H 0.7479 1.2659 0.7108 0.067 Uiso 1 1 calc R . .
C5 C 0.7874(4) 1.1771(4) 0.7917(3) 0.0335(13) Uani 1 1 d . . .
H5A H 0.7235 1.1409 0.7579 0.04 Uiso 1 1 calc R . .
C6 C 0.8284(4) 1.1397(4) 0.8425(3) 0.0301(13) Uani 1 1 d . . .
O6 O 0.7786(3) 1.0495(3) 0.8455(2) 0.0408(10) Uani 1 1 d . . .
H6A H 0.7247 1.0242 0.8122 0.061 Uiso 1 1 calc R . .
C7 C 0.9908(4) 1.4224(4) 0.8361(3) 0.0320(13) Uani 1 1 d . . .
H7A H 0.9359 1.4464 0.8091 0.038 Uiso 1 1 calc R . .
C8 C 1.0802(4) 1.4094(4) 0.7933(3) 0.0273(12) Uani 1 1 d . . .
C9 C 1.1860(5) 1.4187(4) 0.8265(3) 0.0318(13) Uani 1 1 d . . .
H9A H 1.2018 1.4349 0.8764 0.038 Uiso 1 1 calc R . .
C10 C 1.2707(4) 1.4055(4) 0.7903(3) 0.0312(13) Uani 1 1 d . . .
C11 C 1.2431(5) 1.3795(4) 0.7162(3) 0.0372(14) Uani 1 1 d . . .
O11 O 1.3173(4) 1.3636(3) 0.6739(2) 0.0482(11) Uani 1 1 d . . .
H11A H 1.3695 1.3483 0.6952 0.072 Uiso 1 1 calc R . .
C12 C 1.1406(5) 1.3730(4) 0.6827(3) 0.0403(15) Uani 1 1 d . . .
H12A H 1.1247 1.3584 0.6329 0.048 Uiso 1 1 calc R . .
C13 C 1.0598(5) 1.3873(4) 0.7204(3) 0.0386(15) Uani 1 1 d . . .
O13 O 0.9597(3) 1.3816(4) 0.6815(2) 0.0535(12) Uani 1 1 d . . .
H13A H 0.9112 1.3579 0.6997 0.08 Uiso 1 1 calc R . .
C14 C 1.3863(5) 1.4202(4) 0.8284(3) 0.0371(14) Uani 1 1 d . . .
H14A H 1.4338 1.4419 0.798 0.044 Uiso 1 1 calc R . .
C15 C 1.4097(4) 1.3225(4) 0.8334(3) 0.0337(14) Uani 1 1 d . . .
C16 C 1.3806(4) 1.2832(4) 0.8850(3) 0.0321(13) Uani 1 1 d . . .
H16A H 1.3448 1.319 0.9182 0.039 Uiso 1 1 calc R . .
C17 C 1.4006(4) 1.1945(4) 0.8907(3) 0.0355(14) Uani 1 1 d . . .
C18 C 1.4532(5) 1.1436(4) 0.8407(3) 0.0366(14) Uani 1 1 d . . .
O18 O 1.4721(3) 1.0548(3) 0.8451(2) 0.0444(11) Uani 1 1 d . . .
H18A H 1.4974 1.0275 0.8104 0.067 Uiso 1 1 calc R . .
C19 C 1.4827(4) 1.1788(4) 0.7884(3) 0.0362(14) Uani 1 1 d . . .
H19A H 1.5174 1.1421 0.7549 0.043 Uiso 1 1 calc R . .
C20 C 1.4621(5) 1.2683(4) 0.7842(3) 0.0398(15) Uani 1 1 d . . .
O20 O 1.4905(4) 1.3058(3) 0.7326(2) 0.0522(12) Uani 1 1 d . . .
H20A H 1.519 1.2665 0.7057 0.078 Uiso 1 1 calc R . .
C21 C 1.3653(5) 1.1534(4) 0.9471(3) 0.0369(14) Uani 1 1 d . . .
H21A H 1.4094 1.104 0.9508 0.044 Uiso 1 1 calc R . .
C22 C 1.2481(5) 1.0967(4) 0.9254(3) 0.0325(13) Uani 1 1 d . . .
C23 C 1.1644(5) 1.1418(4) 0.9433(3) 0.0345(13) Uani 1 1 d . . .
H23A H 1.1828 1.21 0.9696 0.041 Uiso 1 1 calc R . .
C24 C 1.0553(5) 1.0944(4) 0.9257(3) 0.0336(13) Uani 1 1 d . . .
C25 C 1.0302(5) 0.9944(4) 0.8869(3) 0.0345(14) Uani 1 1 d . . .
O25 O 0.9272(3) 0.9366(3) 0.8654(2) 0.0457(11) Uani 1 1 d . . .
H25A H 0.8828 0.9722 0.863 0.069 Uiso 1 1 calc R . .
C26 C 1.1116(5) 0.9466(4) 0.8677(3) 0.0380(14) Uani 1 1 d . . .
H26A H 1.0931 0.8784 0.8414 0.046 Uiso 1 1 calc R . .
C27 C 1.2187(5) 0.9961(4) 0.8861(3) 0.0367(14) Uani 1 1 d . . .
O27 O 1.2925(4) 0.9412(3) 0.8647(2) 0.0485(11) Uani 1 1 d . . .
H27A H 1.3469 0.978 0.8598 0.073 Uiso 1 1 calc R . .
C28 C 0.9684(4) 1.1480(4) 0.9487(3) 0.0290(12) Uani 1 1 d . . .
H28A H 0.9079 1.0968 0.9516 0.035 Uiso 1 1 calc R . .
C29 C 1.0306(5) 1.5007(4) 0.9086(3) 0.0392(15) Uani 1 1 d . . .
H29A H 0.9689 1.5133 0.9304 0.059 Uiso 1 1 calc R . .
H29B H 1.0689 1.5617 0.9033 0.059 Uiso 1 1 calc R . .
H29C H 1.0796 1.4774 0.9387 0.059 Uiso 1 1 calc R . .
C30 C 1.4166(5) 1.5021(4) 0.9001(3) 0.0462(16) Uani 1 1 d . . .
H30A H 1.3954 1.5615 0.8946 0.069 Uiso 1 1 calc R . .
H30B H 1.4946 1.5166 0.9177 0.069 Uiso 1 1 calc R . .
H30C H 1.379 1.4803 0.9338 0.069 Uiso 1 1 calc R . .
C31 C 1.3910(5) 1.2308(5) 1.0203(3) 0.0501(17) Uani 1 1 d . . .
H31A H 1.4692 1.2563 1.0353 0.075 Uiso 1 1 calc R . .
H31B H 1.3644 1.2007 1.0541 0.075 Uiso 1 1 calc R . .
H31C H 1.3558 1.285 1.0184 0.075 Uiso 1 1 calc R . .
C32 C 1.0045(5) 1.2242(4) 1.0228(3) 0.0385(14) Uani 1 1 d . . .
H32A H 1.0268 1.1917 1.057 0.058 Uiso 1 1 calc R . .
H32B H 0.9444 1.2543 1.0356 0.058 Uiso 1 1 calc R . .
H32C H 1.0653 1.2754 1.0231 0.058 Uiso 1 1 calc R . .
N02 N 1.2751(4) 1.0613(5) 0.5038(3) 0.0704(19) Uani 1 1 d D . .
C051 C 1.3029(6) 0.9700(6) 0.5189(4) 0.067(2) Uani 1 1 d . A .
H05A H 1.2869 0.9154 0.4737 0.08 Uiso 1 1 calc R . .
H05B H 1.3814 0.9844 0.5381 0.08 Uiso 1 1 calc R . .
C052 C 1.2441(6) 0.9365(5) 0.5693(3) 0.0501(18) Uani 1 1 d . . .
C053 C 1.2914(6) 0.9757(6) 0.6409(4) 0.059(2) Uani 1 1 d . A .
H05C H 1.3594 1.0211 0.655 0.071 Uiso 1 1 calc R . .
C054 C 1.2441(8) 0.9515(6) 0.6911(4) 0.072(3) Uani 1 1 d . . .
H05F H 1.2771 0.9809 0.7397 0.087 Uiso 1 1 calc R A .
C055 C 1.1469(9) 0.8830(7) 0.6706(5) 0.079(3) Uani 1 1 d . A .
H05E H 1.1117 0.8667 0.7054 0.095 Uiso 1 1 calc R . .
C056 C 1.1010(8) 0.8385(7) 0.6002(5) 0.082(3) Uani 1 1 d . . .
H05D H 1.0353 0.7902 0.5868 0.099 Uiso 1 1 calc R A .
C057 C 1.1494(7) 0.8630(5) 0.5482(4) 0.063(2) Uani 1 1 d . A .
C058 C 1.0978(9) 0.8090(6) 0.4714(4) 0.097(3) Uani 1 1 d . . .
H05G H 1.1407 0.8343 0.4413 0.146 Uiso 1 1 calc R A .
H05H H 1.0245 0.8194 0.4617 0.146 Uiso 1 1 calc R . .
H05I H 1.0948 0.7384 0.4614 0.146 Uiso 1 1 calc R . .
C061 C 1.3307(12) 1.0972(11) 0.4518(6) 0.062(4) Uani 0.589(8) 1 d PD A 1
H06A H 1.4088 1.1198 0.4728 0.074 Uiso 0.589(8) 1 calc PR A 1
H06B H 1.3219 1.0401 0.4089 0.074 Uiso 0.589(8) 1 calc PR A 1
C062 C 1.2945(8) 1.1778(6) 0.4295(5) 0.057(4) Uani 0.589(8) 1 d PG A 1
C063 C 1.3431(7) 1.2738(7) 0.4718(5) 0.076(4) Uani 0.589(8) 1 d PG A 1
H63B H 1.3946 1.2855 0.5137 0.091 Uiso 0.589(8) 1 calc PR A 1
C064 C 1.3165(10) 1.3527(6) 0.4526(7) 0.099(6) Uani 0.589(8) 1 d PG A 1
H06C H 1.3498 1.4183 0.4814 0.119 Uiso 0.589(8) 1 calc PR A 1
C065 C 1.2412(12) 1.3355(10) 0.3911(8) 0.108(7) Uani 0.589(8) 1 d PG A 1
H06D H 1.223 1.3894 0.378 0.13 Uiso 0.589(8) 1 calc PR A 1
C066 C 1.1926(10) 1.2395(12) 0.3489(6) 0.096(9) Uani 0.589(8) 1 d PG A 1
H06E H 1.1411 1.2278 0.3069 0.115 Uiso 0.589(8) 1 calc PR A 1
C067 C 1.2192(9) 1.1606(8) 0.3681(5) 0.075(6) Uani 0.589(8) 1 d PGD A 1
C068 C 1.162(5) 1.058(3) 0.320(3) 0.079(3) Uani 0.589(8) 1 d PD A 1
H06F H 1.1142 1.0623 0.2795 0.119 Uiso 0.589(8) 1 calc PR A 1
H06G H 1.1187 1.0244 0.3466 0.119 Uiso 0.589(8) 1 calc PR A 1
H06H H 1.215 1.0205 0.3044 0.119 Uiso 0.589(8) 1 calc PR A 1
C081 C 1.1541(4) 1.0337(11) 0.4788(7) 0.048(4) Uiso 0.589(8) 1 d PD A 1
H81D H 1.1364 1.017 0.4273 0.072 Uiso 0.589(8) 1 calc PR A 1
H81E H 1.1234 1.0895 0.5005 0.072 Uiso 0.589(8) 1 calc PR A 1
H81F H 1.1239 0.9768 0.4924 0.072 Uiso 0.589(8) 1 calc PR A 1
C61B C 1.1636(8) 1.0559(16) 0.4650(10) 0.052(6) Uiso 0.411(8) 1 d PD A 2
H61C H 1.14 0.9965 0.4227 0.062 Uiso 0.411(8) 1 calc PR A 2
H61D H 1.1107 1.0546 0.496 0.062 Uiso 0.411(8) 1 calc PR A 2
C62B C 1.1753(9) 1.1443(7) 0.4452(6) 0.041(4) Uani 0.411(8) 1 d PG A 2
C63B C 1.1785(11) 1.2314(8) 0.4978(5) 0.061(5) Uani 0.411(8) 1 d PG A 2
H63A H 1.1804 1.232 0.5452 0.073 Uiso 0.411(8) 1 calc PR A 2
C64B C 1.1790(13) 1.3179(7) 0.4811(7) 0.090(7) Uani 0.411(8) 1 d PG A 2
H64A H 1.1812 1.3775 0.517 0.108 Uiso 0.411(8) 1 calc PR A 2
C65B C 1.1762(13) 1.3171(9) 0.4118(8) 0.084(7) Uani 0.411(8) 1 d PG A 2
H65A H 1.1766 1.3762 0.4004 0.101 Uiso 0.411(8) 1 calc PR A 2
C66B C 1.1730(14) 1.2299(12) 0.3593(5) 0.081(11) Uani 0.411(8) 1 d PG A 2
H66A H 1.1711 1.2294 0.3119 0.098 Uiso 0.411(8) 1 calc PR A 2
C67B C 1.1725(12) 1.1435(9) 0.3759(5) 0.059(6) Uani 0.411(8) 1 d PGD A 2
C68B C 1.158(7) 1.051(4) 0.314(4) 0.079(3) Uani 0.411(8) 1 d PD A 2
H68A H 1.1575 1.0691 0.2702 0.119 Uiso 0.411(8) 1 calc PR A 2
H68B H 1.0896 1.0062 0.3095 0.119 Uiso 0.411(8) 1 calc PR A 2
H68C H 1.2178 1.019 0.3207 0.119 Uiso 0.411(8) 1 calc PR A 2
C81B C 1.356(2) 1.056(2) 0.4561(16) 0.135(17) Uani 0.411(8) 1 d PD A 2
H81A H 1.4291 1.0804 0.4848 0.203 Uiso 0.411(8) 1 calc PR A 2
H81B H 1.3437 1.0967 0.4257 0.203 Uiso 0.411(8) 1 calc PR A 2
H81C H 1.3472 0.9875 0.4266 0.203 Uiso 0.411(8) 1 calc PR A 2
C071 C 1.2837(11) 1.1516(10) 0.5747(7) 0.053(4) Uani 0.589(8) 1 d P A 3
H07A H 1.2654 1.2078 0.5618 0.079 Uiso 0.589(8) 1 calc PR A 3
H07B H 1.3574 1.1708 0.6026 0.079 Uiso 0.589(8) 1 calc PR A 3
H07C H 1.2334 1.1311 0.6026 0.079 Uiso 0.589(8) 1 calc PR A 3
C072 C 1.3381(17) 1.1357(16) 0.5667(10) 0.053(5) Uani 0.411(8) 1 d P A 4
H07D H 1.3292 1.2006 0.565 0.08 Uiso 0.411(8) 1 calc PR A 4
H07E H 1.4144 1.1331 0.5699 0.08 Uiso 0.411(8) 1 calc PR A 4
H07F H 1.3139 1.124 0.6081 0.08 Uiso 0.411(8) 1 calc PR A 4
C011 C 1.5144(5) 0.6894(4) 0.6909(3) 0.0384(14) Uani 1 1 d . . .
H01A H 1.4893 0.6491 0.6405 0.046 Uiso 1 1 calc R . .
H01B H 1.5501 0.7563 0.6926 0.046 Uiso 1 1 calc R . .
C012 C 1.5964(5) 0.6453(5) 0.7247(4) 0.0478(17) Uani 1 1 d . . .
C013 C 1.6737(6) 0.7074(7) 0.7838(4) 0.075(2) Uani 1 1 d . . .
H01F H 1.6743 0.7756 0.8005 0.09 Uiso 1 1 calc R . .
C014 C 1.7476(9) 0.6712(13) 0.8172(6) 0.131(5) Uani 1 1 d . . .
H01E H 1.7987 0.7137 0.8578 0.157 Uiso 1 1 calc R . .
C015 C 1.7493(13) 0.5736(16) 0.7928(9) 0.161(8) Uani 1 1 d . . .
H01D H 1.7984 0.5476 0.8182 0.193 Uiso 1 1 calc R . .
C016 C 1.6802(11) 0.5134(10) 0.7318(8) 0.117(5) Uani 1 1 d . . .
H01C H 1.6857 0.4469 0.7131 0.141 Uiso 1 1 calc R . .
C017 C 1.6015(7) 0.5479(6) 0.6965(5) 0.064(2) Uani 1 1 d . . .
C021 C 1.3399(5) 0.7431(5) 0.6862(4) 0.0491(17) Uani 1 1 d . . .
H02A H 1.2746 0.7421 0.707 0.059 Uiso 1 1 calc R B 1
H02B H 1.3756 0.8131 0.6968 0.059 Uiso 1 1 calc R B 1
C022 C 1.3037(12) 0.6999(10) 0.6084(4) 0.060(7) Uani 0.605(13) 1 d PG C 1
C023 C 1.3694(9) 0.7339(8) 0.5674(6) 0.057(5) Uani 0.605(13) 1 d PG C 1
H02C H 1.4344 0.7823 0.5894 0.069 Uiso 0.605(13) 1 calc PR C 1
C024 C 1.3400(10) 0.6971(10) 0.4941(6) 0.084(6) Uani 0.605(13) 1 d PG C 1
H02D H 1.3849 0.7204 0.4661 0.101 Uiso 0.605(13) 1 calc PR C 1
C025 C 1.2449(12) 0.6264(11) 0.4619(5) 0.157(14) Uani 0.605(13) 1 d PG C 1
H02E H 1.2248 0.6013 0.4118 0.189 Uiso 0.605(13) 1 calc PR C 1
C026 C 1.1793(10) 0.5924(10) 0.5029(7) 0.108(9) Uani 0.605(13) 1 d PG C 1
H02F H 1.1143 0.5441 0.4809 0.13 Uiso 0.605(13) 1 calc PR C 1
C027 C 1.2087(11) 0.6292(11) 0.5762(7) 0.074(5) Uani 0.605(13) 1 d PG C 1
C028 C 1.1266(15) 0.5968(15) 0.6186(12) 0.121(8) Uani 0.605(13) 1 d P C 1
H02G H 1.0645 0.5481 0.5861 0.181 Uiso 0.605(13) 1 calc PR C 1
H02H H 1.1024 0.6543 0.6451 0.181 Uiso 0.605(13) 1 calc PR C 1
H02I H 1.1609 0.5676 0.6516 0.181 Uiso 0.605(13) 1 calc PR C 1
C22B C 1.2887(13) 0.6740(15) 0.6093(5) 0.037(7) Uani 0.395(13) 1 d PG C 2
C23B C 1.3226(10) 0.6869(10) 0.5495(7) 0.042(5) Uani 0.395(13) 1 d PG C 2
C24B C 1.2630(12) 0.6305(11) 0.4827(6) 0.0336(13) Uani 0.395(13) 1 d PG C 2
H24A H 1.2861 0.6393 0.4419 0.04 Uiso 0.395(13) 1 calc PR C 2
C25B C 1.1695(13) 0.5612(14) 0.4758(7) 0.13(2) Uani 0.395(13) 1 d PG C 2
H25B H 1.1288 0.5227 0.4301 0.158 Uiso 0.395(13) 1 calc PR C 2
C26B C 1.1357(12) 0.5483(15) 0.5356(10) 0.101(10) Uani 0.395(13) 1 d PG C 2
H26B H 1.0718 0.501 0.5308 0.121 Uiso 0.395(13) 1 calc PR C 2
C27B C 1.1953(14) 0.6047(17) 0.6024(8) 0.079(10) Uani 0.395(13) 1 d PG C 2
H27B H 1.1721 0.5959 0.6432 0.094 Uiso 0.395(13) 1 calc PR C 2
C28B C 1.4218(17) 0.7679(17) 0.5545(11) 0.057(6) Uani 0.395(13) 1 d P C 2
H28B H 1.4561 0.802 0.6042 0.086 Uiso 0.395(13) 1 calc PR C 2
H28C H 1.3984 0.8153 0.5329 0.086 Uiso 0.395(13) 1 calc PR C 2
H28D H 1.4735 0.7376 0.5295 0.086 Uiso 0.395(13) 1 calc PR C 2
C031 C 1.3589(6) 0.5976(5) 0.7238(4) 0.060(2) Uani 1 1 d . . .
H03A H 1.4088 0.5687 0.7487 0.09 Uiso 1 1 calc R C .
H03B H 1.3332 0.5549 0.6747 0.09 Uiso 1 1 calc R . .
H03C H 1.2975 0.6041 0.7471 0.09 Uiso 1 1 calc R . .
C041 C 1.4475(6) 0.7634(5) 0.8003(3) 0.0546(19) Uani 1 1 d . . .
H04A H 1.4966 0.7368 0.8278 0.082 Uiso 1 1 calc R C .
H04B H 1.3828 0.7677 0.8205 0.082 Uiso 1 1 calc R . .
H04C H 1.4838 0.8292 0.8018 0.082 Uiso 1 1 calc R . .
C018 C 1.5341(8) 0.4795(6) 0.6295(6) 0.103(4) Uani 1 1 d . . .
H01G H 1.483 0.5126 0.61 0.154 Uiso 1 1 calc R . .
H01H H 1.4944 0.4216 0.638 0.154 Uiso 1 1 calc R . .
H01I H 1.5802 0.4588 0.5959 0.154 Uiso 1 1 calc R . .
N01 N 1.4160(4) 0.6968(4) 0.7252(3) 0.0401(12) Uani 1 1 d . C .
Cl1 Cl 0.57710(12) 0.95289(11) 0.72985(8) 0.0439(4) Uani 1 1 d . . .
Cl2 Cl 1.60141(15) 1.18289(14) 0.63080(8) 0.0577(5) Uani 1 1 d . . .
N100 N 1.2403(5) 1.4308(5) 1.0254(4) 0.0694(18) Uani 1 1 d . . .
C101 C 1.2672(5) 1.5129(6) 1.0505(3) 0.0524(19) Uani 1 1 d . . .
C102 C 1.3018(7) 1.6204(7) 1.0805(5) 0.106(4) Uani 1 1 d . . .
H10A H 1.3693 1.6428 1.0667 0.159 Uiso 1 1 calc R . .
H10B H 1.3132 1.6397 1.1321 0.159 Uiso 1 1 calc R . .
H10C H 1.2459 1.6506 1.0627 0.159 Uiso 1 1 calc R . .
N200 N 1.0669(6) 1.0957(6) 0.6307(4) 0.088(3) Uani 1 1 d . . .
C201 C 1.0887(5) 1.1195(5) 0.6902(4) 0.0492(17) Uani 1 1 d . . .
C202 C 1.1165(7) 1.1479(5) 0.7659(3) 0.061(2) Uani 1 1 d . . .
H20B H 1.0956 1.0903 0.781 0.092 Uiso 1 1 calc R . .
H20C H 1.0783 1.1985 0.7865 0.092 Uiso 1 1 calc R . .
H20D H 1.1945 1.1744 0.7817 0.092 Uiso 1 1 calc R . .
C300 C 0.821(2) 1.3122(17) 1.1762(13) 0.038(6) Uiso 0.25 1 d P . .
C301 C 0.7348(11) 1.2843(11) 1.0864(8) 0.053(3) Uiso 0.5 1 d P . .
C302 C 0.7105(9) 1.2205(10) 1.0482(7) 0.036(3) Uiso 0.5 1 d P . .
C303 C 0.6869(15) 1.1538(16) 1.0037(11) 0.068(6) Uiso 0.5 1 d P . .
C304 C 0.6732(14) 1.1114(16) 0.9874(9) 0.058(5) Uiso 0.5 1 d P . .
C305 C 0.630(2) 1.048(2) 0.9736(13) 0.038(6) Uiso 0.25 1 d P . .
C306 C 0.574(3) 0.970(2) 0.9480(17) 0.068(9) Uiso 0.25 1 d P . .
C307 C 0.8609(13) 1.3136(11) 1.2237(9) 0.058(4) Uiso 0.5 1 d P . .
C308 C 0.9799(13) 1.3507(12) 1.2370(9) 0.068(4) Uiso 0.5 1 d P . .
C309 C 0.899(2) 1.330(2) 1.2009(15) 0.047(7) Uiso 0.25 1 d P . .


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C2 1.394(8) . ?
C1 C6 1.399(7) . ?
C1 C28 1.528(8) . ?
C2 C3 1.391(8) . ?
C2 H2A 0.95 . ?
C3 C4 1.400(7) . ?
C3 C7 1.518(7) . ?
C4 O4 1.375(7) . ?
C4 C5 1.395(8) . ?
O4 H4A 0.84 . ?
C5 C6 1.373(8) . ?
C5 H5A 0.95 . ?
C6 O6 1.379(6) . ?
O6 H6A 0.84 . ?
C7 C29 1.527(7) . ?
C7 C8 1.537(8) . ?
C7 H7A 1 . ?
C8 C13 1.389(8) . ?
C8 C9 1.393(7) . ?
C9 C10 1.404(8) . ?
C9 H9A 0.95 . ?
C10 C11 1.408(8) . ?
C10 C14 1.522(8) . ?
C11 C12 1.366(8) . ?
C11 O11 1.374(7) . ?
O11 H11A 0.84 . ?
C12 C13 1.380(8) . ?
C12 H12A 0.95 . ?
C13 O13 1.384(7) . ?
O13 H13A 0.84 . ?
C14 C15 1.528(8) . ?
C14 C30 1.534(8) . ?
C14 H14A 1 . ?
C15 C16 1.389(8) . ?
C15 C20 1.408(8) . ?
C16 C17 1.391(8) . ?
C16 H16A 0.95 . ?
C17 C18 1.401(8) . ?
C17 C21 1.515(8) . ?
C18 C19 1.369(8) . ?
C18 O18 1.379(7) . ?
O18 H18A 0.84 . ?
C19 C20 1.395(8) . ?
C19 H19A 0.95 . ?
C20 O20 1.371(7) . ?
O20 H20A 0.84 . ?
C21 C22 1.523(8) . ?
C21 C31 1.529(8) . ?
C21 H21A 1 . ?
C22 C23 1.391(8) . ?
C22 C27 1.403(8) . ?
C23 C24 1.397(8) . ?
C23 H23A 0.95 . ?
C24 C25 1.395(8) . ?
C24 C28 1.519(8) . ?
C25 O25 1.375(7) . ?
C25 C26 1.391(8) . ?
O25 H25A 0.84 . ?
C26 C27 1.383(8) . ?
C26 H26A 0.95 . ?
C27 O27 1.379(7) . ?
O27 H27A 0.84 . ?
C28 C32 1.536(7) . ?
C28 H28A 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
N02 C072 1.433(19) . ?
N02 C61B 1.5097(11) . ?
N02 C061 1.5101(11) . ?
N02 C81B 1.5101(11) . ?
N02 C081 1.5102(11) . ?
N02 C051 1.530(10) . ?
N02 C071 1.615(13) . ?
C051 C052 1.490(10) . ?
C051 H05A 0.99 . ?
C051 H05B 0.99 . ?
C052 C053 1.394(9) . ?
C052 C057 1.396(10) . ?
C053 C054 1.351(11) . ?
C053 H05C 0.95 . ?
C054 C055 1.382(12) . ?
C054 H05F 0.95 . ?
C055 C056 1.373(11) . ?
C055 H05E 0.95 . ?
C056 C057 1.393(12) . ?
C056 H05D 0.95 . ?
C057 C058 1.513(10) . ?
C058 H05G 0.98 . ?
C058 H05H 0.98 . ?
C058 H05I 0.98 . ?
C061 C062 1.491(18) . ?
C061 H06A 0.99 . ?
C061 H06B 0.99 . ?
C062 C063 1.39 . ?
C062 C067 1.39 . ?
C063 C064 1.39 . ?
C063 H63B 0.95 . ?
C064 C065 1.39 . ?
C064 H06C 0.95 . ?
C065 C066 1.39 . ?
C065 H06D 0.95 . ?
C066 C067 1.39 . ?
C066 H06E 0.95 . ?
C067 C068 1.5150(13) . ?
C068 H06F 0.98 . ?
C068 H06G 0.98 . ?
C068 H06H 0.98 . ?
C081 H81D 0.98 . ?
C081 H81E 0.98 . ?
C081 H81F 0.98 . ?
C61B C62B 1.44(2) . ?
C61B H61C 0.99 . ?
C61B H61D 0.99 . ?
C62B C63B 1.39 . ?
C62B C67B 1.39 . ?
C63B C64B 1.39 . ?
C63B H63A 0.95 . ?
C64B C65B 1.39 . ?
C64B H64A 0.95 . ?
C65B C66B 1.39 . ?
C65B H65A 0.95 . ?
C66B C67B 1.39 . ?
C66B H66A 0.95 . ?
C67B C68B 1.5150(12) . ?
C68B H68A 0.98 . ?
C68B H68B 0.98 . ?
C68B H68C 0.98 . ?
C81B H81A 0.98 . ?
C81B H81B 0.98 . ?
C81B H81C 0.98 . ?
C071 H07A 0.98 . ?
C071 H07B 0.98 . ?
C071 H07C 0.98 . ?
C072 H07D 0.98 . ?
C072 H07E 0.98 . ?
C072 H07F 0.98 . ?
C011 C012 1.504(8) . ?
C011 N01 1.531(7) . ?
C011 H01A 0.99 . ?
C011 H01B 0.99 . ?
C012 C017 1.383(9) . ?
C012 C013 1.400(10) . ?
C013 C014 1.351(12) . ?
C013 H01F 0.95 . ?
C014 C015 1.37(2) . ?
C014 H01E 0.95 . ?
C015 C016 1.37(2) . ?
C015 H01D 0.95 . ?
C016 C017 1.398(13) . ?
C016 H01C 0.95 . ?
C017 C018 1.471(13) . ?
C021 C022 1.484(10) . ?
C021 N01 1.529(8) . ?
C021 C22B 1.561(13) . ?
C021 H02A 0.99 . ?
C021 H02B 0.99 . ?
C022 C023 1.39 . ?
C022 C027 1.39 . ?
C023 C024 1.39 . ?
C023 H02C 0.95 . ?
C024 C025 1.39 . ?
C024 H02D 0.95 . ?
C025 C026 1.39 . ?
C025 H02E 0.95 . ?
C026 C027 1.39 . ?
C026 H02F 0.95 . ?
C027 C028 1.54(2) . ?
C028 H02G 0.98 . ?
C028 H02H 0.98 . ?
C028 H02I 0.98 . ?
C22B C23B 1.39 . ?
C22B C27B 1.39 . ?
C23B C24B 1.39 . ?
C23B C28B 1.55(2) . ?
C24B C25B 1.39 . ?
C24B H24A 0.95 . ?
C25B C26B 1.39 . ?
C25B H25B 0.95 . ?
C26B C27B 1.39 . ?
C26B H26B 0.95 . ?
C27B H27B 0.95 . ?
C28B H28B 0.98 . ?
C28B H28C 0.98 . ?
C28B H28D 0.98 . ?
C031 N01 1.492(8) . ?
C031 H03A 0.98 . ?
C031 H03B 0.98 . ?
C031 H03C 0.98 . ?
C041 N01 1.500(8) . ?
C041 H04A 0.98 . ?
C041 H04B 0.98 . ?
C041 H04C 0.98 . ?
C018 H01G 0.98 . ?
C018 H01H 0.98 . ?
C018 H01I 0.98 . ?
N100 C101 1.124(9) . ?
C101 C102 1.466(11) . ?
C102 H10A 0.98 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
N200 C201 1.127(9) . ?
C201 C202 1.437(9) . ?
C202 H20B 0.98 . ?
C202 H20C 0.98 . ?
C202 H20D 0.98 . ?
C300 C309 1.01(3) . ?
C300 C307 1.01(3) . ?
C300 C301 1.88(3) . ?
C301 C302 0.987(16) . ?
C302 C303 1.08(2) . ?
C302 C304 1.64(2) . ?
C303 C304 0.59(2) . ?
C303 C305 1.49(3) . ?
C304 C305 0.94(3) . ?
C305 C306 1.16(4) . ?
C307 C309 0.77(3) . ?
C307 C308 1.49(2) . ?
C308 C309 1.12(3) . ?

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
C2 C1 C6 116.5(5) . . ?
C2 C1 C28 122.1(5) . . ?
C6 C1 C28 121.4(5) . . ?
C3 C2 C1 124.4(5) . . ?
C3 C2 H2A 117.8 . . ?
C1 C2 H2A 117.8 . . ?
C2 C3 C4 116.3(5) . . ?
C2 C3 C7 123.1(5) . . ?
C4 C3 C7 120.6(5) . . ?
O4 C4 C5 120.6(5) . . ?
O4 C4 C3 117.9(5) . . ?
C5 C4 C3 121.4(5) . . ?
C4 O4 H4A 109.5 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C5 C6 O6 121.2(5) . . ?
C5 C6 C1 121.7(5) . . ?
O6 C6 C1 117.1(5) . . ?
C6 O6 H6A 109.5 . . ?
C3 C7 C29 113.2(5) . . ?
C3 C7 C8 110.6(4) . . ?
C29 C7 C8 112.9(5) . . ?
C3 C7 H7A 106.5 . . ?
C29 C7 H7A 106.5 . . ?
C8 C7 H7A 106.5 . . ?
C13 C8 C9 116.8(5) . . ?
C13 C8 C7 122.1(5) . . ?
C9 C8 C7 121.1(5) . . ?
C8 C9 C10 123.8(5) . . ?
C8 C9 H9A 118.1 . . ?
C10 C9 H9A 118.1 . . ?
C9 C10 C11 116.1(5) . . ?
C9 C10 C14 122.5(5) . . ?
C11 C10 C14 121.4(5) . . ?
C12 C11 O11 116.3(5) . . ?
C12 C11 C10 121.1(5) . . ?
O11 C11 C10 122.6(5) . . ?
C11 O11 H11A 109.5 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 O13 116.2(5) . . ?
C12 C13 C8 121.2(5) . . ?
O13 C13 C8 122.6(6) . . ?
C13 O13 H13A 109.5 . . ?
C10 C14 C15 110.7(4) . . ?
C10 C14 C30 113.4(5) . . ?
C15 C14 C30 112.8(5) . . ?
C10 C14 H14A 106.5 . . ?
C15 C14 H14A 106.5 . . ?
C30 C14 H14A 106.5 . . ?
C16 C15 C20 117.4(5) . . ?
C16 C15 C14 122.5(5) . . ?
C20 C15 C14 120.1(6) . . ?
C15 C16 C17 123.8(5) . . ?
C15 C16 H16A 118.1 . . ?
C17 C16 H16A 118.1 . . ?
C16 C17 C18 116.5(6) . . ?
C16 C17 C21 122.0(5) . . ?
C18 C17 C21 121.5(5) . . ?
C19 C18 O18 121.0(5) . . ?
C19 C18 C17 121.9(6) . . ?
O18 C18 C17 117.1(6) . . ?
C18 O18 H18A 109.5 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
O20 C20 C19 122.0(5) . . ?
O20 C20 C15 118.0(5) . . ?
C19 C20 C15 120.0(6) . . ?
C20 O20 H20A 109.5 . . ?
C17 C21 C22 112.1(5) . . ?
C17 C21 C31 113.1(5) . . ?
C22 C21 C31 112.9(5) . . ?
C17 C21 H21A 106 . . ?
C22 C21 H21A 106 . . ?
C31 C21 H21A 106 . . ?
C23 C22 C27 116.4(5) . . ?
C23 C22 C21 121.8(5) . . ?
C27 C22 C21 121.8(5) . . ?
C22 C23 C24 125.0(5) . . ?
C22 C23 H23A 117.5 . . ?
C24 C23 H23A 117.5 . . ?
C25 C24 C23 116.4(5) . . ?
C25 C24 C28 121.4(5) . . ?
C23 C24 C28 122.1(5) . . ?
O25 C25 C26 115.6(5) . . ?
O25 C25 C24 124.0(5) . . ?
C26 C25 C24 120.4(5) . . ?
C25 O25 H25A 109.5 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
O27 C27 C26 116.6(5) . . ?
O27 C27 C22 123.1(5) . . ?
C26 C27 C22 120.3(5) . . ?
C27 O27 H27A 109.5 . . ?
C24 C28 C1 112.1(4) . . ?
C24 C28 C32 113.1(5) . . ?
C1 C28 C32 112.4(4) . . ?
C24 C28 H28A 106.2 . . ?
C1 C28 H28A 106.2 . . ?
C32 C28 H28A 106.2 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C31 H31A 109.5 . . ?
C21 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C21 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C072 N02 C61B 128.3(13) . . ?
C072 N02 C061 97.1(11) . . ?
C61B N02 C061 93.7(11) . . ?
C072 N02 C81B 100.6(18) . . ?
C61B N02 C81B 111.9(16) . . ?
C061 N02 C81B 28.6(10) . . ?
C072 N02 C081 128.5(12) . . ?
C61B N02 C081 18.9(10) . . ?
C061 N02 C081 111.3(10) . . ?
C81B N02 C081 125.0(16) . . ?
C072 N02 C051 99.3(9) . . ?
C61B N02 C051 120.0(10) . . ?
C061 N02 C051 116.9(8) . . ?
C81B N02 C051 88.4(11) . . ?
C081 N02 C051 104.3(8) . . ?
C072 N02 C071 29.6(8) . . ?
C61B N02 C071 100.0(10) . . ?
C061 N02 C071 110.5(9) . . ?
C81B N02 C071 125.0(15) . . ?
C081 N02 C071 99.0(8) . . ?
C051 N02 C071 113.1(7) . . ?
C052 C051 N02 114.7(5) . . ?
C052 C051 H05A 108.6 . . ?
N02 C051 H05A 108.6 . . ?
C052 C051 H05B 108.6 . . ?
N02 C051 H05B 108.6 . . ?
H05A C051 H05B 107.6 . . ?
C053 C052 C057 118.7(7) . . ?
C053 C052 C051 117.5(7) . . ?
C057 C052 C051 123.6(7) . . ?
C054 C053 C052 122.3(8) . . ?
C054 C053 H05C 118.8 . . ?
C052 C053 H05C 118.8 . . ?
C053 C054 C055 119.0(8) . . ?
C053 C054 H05F 120.5 . . ?
C055 C054 H05F 120.5 . . ?
C056 C055 C054 120.3(9) . . ?
C056 C055 H05E 119.8 . . ?
C054 C055 H05E 119.8 . . ?
C055 C056 C057 121.0(9) . . ?
C055 C056 H05D 119.5 . . ?
C057 C056 H05D 119.5 . . ?
C056 C057 C052 118.4(7) . . ?
C056 C057 C058 119.0(8) . . ?
C052 C057 C058 122.6(8) . . ?
C057 C058 H05G 109.5 . . ?
C057 C058 H05H 109.5 . . ?
H05G C058 H05H 109.5 . . ?
C057 C058 H05I 109.5 . . ?
H05G C058 H05I 109.5 . . ?
H05H C058 H05I 109.5 . . ?
C062 C061 N02 117.6(11) . . ?
C062 C061 H06A 107.9 . . ?
N02 C061 H06A 107.9 . . ?
C062 C061 H06B 107.9 . . ?
N02 C061 H06B 107.9 . . ?
H06A C061 H06B 107.2 . . ?
C063 C062 C067 120 . . ?
C063 C062 C061 116.9(9) . . ?
C067 C062 C061 123.1(9) . . ?
C062 C063 C064 120 . . ?
C062 C063 H63B 120 . . ?
C064 C063 H63B 120 . . ?
C065 C064 C063 120 . . ?
C065 C064 H06C 120 . . ?
C063 C064 H06C 120 . . ?
C064 C065 C066 120 . . ?
C064 C065 H06D 120 . . ?
C066 C065 H06D 120 . . ?
C067 C066 C065 120 . . ?
C067 C066 H06E 120 . . ?
C065 C066 H06E 120 . . ?
C066 C067 C062 120 . . ?
C066 C067 C068 117(4) . . ?
C062 C067 C068 123(4) . . ?
C067 C068 H06F 109.5 . . ?
C067 C068 H06G 109.5 . . ?
H06F C068 H06G 109.5 . . ?
C067 C068 H06H 109.5 . . ?
H06F C068 H06H 109.5 . . ?
H06G C068 H06H 109.5 . . ?
N02 C081 H81D 109.5 . . ?
N02 C081 H81E 109.5 . . ?
H81D C081 H81E 109.5 . . ?
N02 C081 H81F 109.5 . . ?
H81D C081 H81F 109.5 . . ?
H81E C081 H81F 109.5 . . ?
C62B C61B N02 104.1(12) . . ?
C62B C61B H61C 110.9 . . ?
N02 C61B H61C 110.9 . . ?
C62B C61B H61D 110.9 . . ?
N02 C61B H61D 110.9 . . ?
H61C C61B H61D 109 . . ?
C63B C62B C67B 120 . . ?
C63B C62B C61B 116.8(11) . . ?
C67B C62B C61B 122.9(11) . . ?
C64B C63B C62B 120 . . ?
C64B C63B H63A 120 . . ?
C62B C63B H63A 120 . . ?
C63B C64B C65B 120 . . ?
C63B C64B H64A 120 . . ?
C65B C64B H64A 120 . . ?
C64B C65B C66B 120 . . ?
C64B C65B H65A 120 . . ?
C66B C65B H65A 120 . . ?
C67B C66B C65B 120 . . ?
C67B C66B H66A 120 . . ?
C65B C66B H66A 120 . . ?
C66B C67B C62B 120 . . ?
C66B C67B C68B 115(5) . . ?
C62B C67B C68B 124(5) . . ?
C67B C68B H68A 109.5 . . ?
C67B C68B H68B 109.5 . . ?
H68A C68B H68B 109.5 . . ?
C67B C68B H68C 109.5 . . ?
H68A C68B H68C 109.5 . . ?
H68B C68B H68C 109.5 . . ?
N02 C81B H81A 109.5 . . ?
N02 C81B H81B 109.5 . . ?
H81A C81B H81B 109.5 . . ?
N02 C81B H81C 109.5 . . ?
H81A C81B H81C 109.5 . . ?
H81B C81B H81C 109.5 . . ?
N02 C071 H07A 109.5 . . ?
N02 C071 H07B 109.5 . . ?
H07A C071 H07B 109.5 . . ?
N02 C071 H07C 109.5 . . ?
H07A C071 H07C 109.5 . . ?
H07B C071 H07C 109.5 . . ?
N02 C072 H07D 109.5 . . ?
N02 C072 H07E 109.5 . . ?
H07D C072 H07E 109.5 . . ?
N02 C072 H07F 109.5 . . ?
H07D C072 H07F 109.5 . . ?
H07E C072 H07F 109.5 . . ?
C012 C011 N01 114.7(5) . . ?
C012 C011 H01A 108.6 . . ?
N01 C011 H01A 108.6 . . ?
C012 C011 H01B 108.6 . . ?
N01 C011 H01B 108.6 . . ?
H01A C011 H01B 107.6 . . ?
C017 C012 C013 119.7(7) . . ?
C017 C012 C011 122.0(6) . . ?
C013 C012 C011 118.2(6) . . ?
C014 C013 C012 120.6(10) . . ?
C014 C013 H01F 119.7 . . ?
C012 C013 H01F 119.7 . . ?
C013 C014 C015 120.3(13) . . ?
C013 C014 H01E 119.8 . . ?
C015 C014 H01E 119.8 . . ?
C014 C015 C016 119.9(11) . . ?
C014 C015 H01D 120 . . ?
C016 C015 H01D 120 . . ?
C015 C016 C017 121.2(11) . . ?
C015 C016 H01C 119.4 . . ?
C017 C016 H01C 119.4 . . ?
C012 C017 C016 117.9(9) . . ?
C012 C017 C018 124.5(7) . . ?
C016 C017 C018 117.5(9) . . ?
C022 C021 N01 119.1(8) . . ?
C022 C021 C22B 14.8(10) . . ?
N01 C021 C22B 111.6(10) . . ?
C022 C021 H02A 107.5 . . ?
N01 C021 H02A 107.5 . . ?
C22B C021 H02A 99.8 . . ?
C022 C021 H02B 107.5 . . ?
N01 C021 H02B 107.5 . . ?
C22B C021 H02B 122.3 . . ?
H02A C021 H02B 107 . . ?
C023 C022 C027 120 . . ?
C023 C022 C021 117.0(9) . . ?
C027 C022 C021 123.0(9) . . ?
C022 C023 C024 120 . . ?
C022 C023 H02C 120 . . ?
C024 C023 H02C 120 . . ?
C023 C024 C025 120 . . ?
C023 C024 H02D 120 . . ?
C025 C024 H02D 120 . . ?
C024 C025 C026 120 . . ?
C024 C025 H02E 120 . . ?
C026 C025 H02E 120 . . ?
C027 C026 C025 120 . . ?
C027 C026 H02F 120 . . ?
C025 C026 H02F 120 . . ?
C026 C027 C022 120 . . ?
C026 C027 C028 117.4(12) . . ?
C022 C027 C028 122.3(12) . . ?
C027 C028 H02G 109.5 . . ?
C027 C028 H02H 109.5 . . ?
H02G C028 H02H 109.5 . . ?
C027 C028 H02I 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?
C23B C22B C27B 120 . . ?
C23B C22B C021 124.0(10) . . ?
C27B C22B C021 115.4(10) . . ?
C22B C23B C24B 120 . . ?
C22B C23B C28B 122.0(11) . . ?
C24B C23B C28B 117.9(11) . . ?
C25B C24B C23B 120 . . ?
C25B C24B H24A 120 . . ?
C23B C24B H24A 120 . . ?
C24B C25B C26B 120 . . ?
C24B C25B H25B 120 . . ?
C26B C25B H25B 120 . . ?
C27B C26B C25B 120 . . ?
C27B C26B H26B 120 . . ?
C25B C26B H26B 120 . . ?
C26B C27B C22B 120 . . ?
C26B C27B H27B 120 . . ?
C22B C27B H27B 120 . . ?
C23B C28B H28B 109.5 . . ?
C23B C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C23B C28B H28D 109.5 . . ?
H28B C28B H28D 109.5 . . ?
H28C C28B H28D 109.5 . . ?
N01 C031 H03A 109.5 . . ?
N01 C031 H03B 109.5 . . ?
H03A C031 H03B 109.5 . . ?
N01 C031 H03C 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
N01 C041 H04A 109.5 . . ?
N01 C041 H04B 109.5 . . ?
H04A C041 H04B 109.5 . . ?
N01 C041 H04C 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C017 C018 H01G 109.5 . . ?
C017 C018 H01H 109.5 . . ?
H01G C018 H01H 109.5 . . ?
C017 C018 H01I 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C031 N01 C041 108.8(5) . . ?
C031 N01 C021 110.4(5) . . ?
C041 N01 C021 106.2(5) . . ?
C031 N01 C011 110.7(5) . . ?
C041 N01 C011 111.4(5) . . ?
C021 N01 C011 109.3(5) . . ?
N100 C101 C102 177.8(9) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N200 C201 C202 178.9(8) . . ?
C201 C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20B C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C309 C300 C307 45(2) . . ?
C309 C300 C301 141(3) . . ?
C307 C300 C301 169(2) . . ?
C302 C301 C300 128.2(15) . . ?
C301 C302 C303 175(2) . . ?
C301 C302 C304 176.9(16) . . ?
C303 C302 C304 7.1(14) . . ?
C304 C303 C302 160(4) . . ?
C304 C303 C305 15(3) . . ?
C302 C303 C305 149(2) . . ?
C303 C304 C305 155(4) . . ?
C303 C304 C302 13(3) . . ?
C305 C304 C302 146(2) . . ?
C304 C305 C306 171(4) . . ?
C304 C305 C303 9.5(17) . . ?
C306 C305 C303 171(3) . . ?
C309 C307 C300 67(3) . . ?
C309 C307 C308 47(3) . . ?
C300 C307 C308 114(2) . . ?
C309 C308 C307 30.3(17) . . ?
C307 C309 C300 68(3) . . ?
C307 C309 C308 102(4) . . ?
C300 C309 C308 170(4) . . ?

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
C6 C1 C2 C3 1.4(8) . . . . ?
C28 C1 C2 C3 178.7(5) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C1 C2 C3 C7 -179.6(5) . . . . ?
C2 C3 C4 O4 179.4(5) . . . . ?
C7 C3 C4 O4 -2.1(8) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C7 C3 C4 C5 179.1(5) . . . . ?
O4 C4 C5 C6 -179.1(5) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 O6 -179.8(5) . . . . ?
C4 C5 C6 C1 0.6(8) . . . . ?
C2 C1 C6 C5 -1.1(8) . . . . ?
C28 C1 C6 C5 -178.4(5) . . . . ?
C2 C1 C6 O6 179.4(5) . . . . ?
C28 C1 C6 O6 2.0(7) . . . . ?
C2 C3 C7 C29 -43.0(7) . . . . ?
C4 C3 C7 C29 138.7(5) . . . . ?
C2 C3 C7 C8 84.8(6) . . . . ?
C4 C3 C7 C8 -93.5(6) . . . . ?
C3 C7 C8 C13 86.8(6) . . . . ?
C29 C7 C8 C13 -145.2(5) . . . . ?
C3 C7 C8 C9 -92.6(6) . . . . ?
C29 C7 C8 C9 35.3(7) . . . . ?
C13 C8 C9 C10 -1.0(8) . . . . ?
C7 C8 C9 C10 178.4(5) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C8 C9 C10 C14 177.5(5) . . . . ?
C9 C10 C11 C12 3.3(8) . . . . ?
C14 C10 C11 C12 -175.5(5) . . . . ?
C9 C10 C11 O11 -179.6(5) . . . . ?
C14 C10 C11 O11 1.6(8) . . . . ?
O11 C11 C12 C13 179.8(5) . . . . ?
C10 C11 C12 C13 -2.9(9) . . . . ?
C11 C12 C13 O13 178.3(5) . . . . ?
C11 C12 C13 C8 0.4(9) . . . . ?
C9 C8 C13 C12 1.5(8) . . . . ?
C7 C8 C13 C12 -177.9(5) . . . . ?
C9 C8 C13 O13 -176.2(5) . . . . ?
C7 C8 C13 O13 4.3(8) . . . . ?
C9 C10 C14 C15 94.1(6) . . . . ?
C11 C10 C14 C15 -87.2(6) . . . . ?
C9 C10 C14 C30 -33.9(8) . . . . ?
C11 C10 C14 C30 144.8(6) . . . . ?
C10 C14 C15 C16 -81.8(6) . . . . ?
C30 C14 C15 C16 46.5(7) . . . . ?
C10 C14 C15 C20 97.8(6) . . . . ?
C30 C14 C15 C20 -133.9(6) . . . . ?
C20 C15 C16 C17 0.3(8) . . . . ?
C14 C15 C16 C17 179.9(5) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C15 C16 C17 C21 -178.8(5) . . . . ?
C16 C17 C18 C19 -0.4(8) . . . . ?
C21 C17 C18 C19 178.2(5) . . . . ?
C16 C17 C18 O18 -179.0(5) . . . . ?
C21 C17 C18 O18 -0.4(8) . . . . ?
O18 C18 C19 C20 179.4(5) . . . . ?
C17 C18 C19 C20 0.8(9) . . . . ?
C18 C19 C20 O20 -179.9(5) . . . . ?
C18 C19 C20 C15 -0.6(8) . . . . ?
C16 C15 C20 O20 179.4(5) . . . . ?
C14 C15 C20 O20 -0.2(8) . . . . ?
C16 C15 C20 C19 0.1(8) . . . . ?
C14 C15 C20 C19 -179.5(5) . . . . ?
C16 C17 C21 C22 83.5(6) . . . . ?
C18 C17 C21 C22 -95.0(6) . . . . ?
C16 C17 C21 C31 -45.5(7) . . . . ?
C18 C17 C21 C31 136.0(6) . . . . ?
C17 C21 C22 C23 -92.7(6) . . . . ?
C31 C21 C22 C23 36.4(8) . . . . ?
C17 C21 C22 C27 87.2(7) . . . . ?
C31 C21 C22 C27 -143.7(6) . . . . ?
C27 C22 C23 C24 0.5(9) . . . . ?
C21 C22 C23 C24 -179.6(6) . . . . ?
C22 C23 C24 C25 -0.3(9) . . . . ?
C22 C23 C24 C28 178.5(5) . . . . ?
C23 C24 C25 O25 179.7(5) . . . . ?
C28 C24 C25 O25 0.9(9) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C28 C24 C25 C26 -178.7(5) . . . . ?
O25 C25 C26 C27 -179.9(5) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C25 C26 C27 O27 179.5(5) . . . . ?
C25 C26 C27 C22 0.5(9) . . . . ?
C23 C22 C27 O27 -179.6(5) . . . . ?
C21 C22 C27 O27 0.5(9) . . . . ?
C23 C22 C27 C26 -0.6(8) . . . . ?
C21 C22 C27 C26 179.5(5) . . . . ?
C25 C24 C28 C1 -89.6(6) . . . . ?
C23 C24 C28 C1 91.6(6) . . . . ?
C25 C24 C28 C32 142.1(5) . . . . ?
C23 C24 C28 C32 -36.7(8) . . . . ?
C2 C1 C28 C24 -83.0(6) . . . . ?
C6 C1 C28 C24 94.2(6) . . . . ?
C2 C1 C28 C32 45.7(7) . . . . ?
C6 C1 C28 C32 -137.1(5) . . . . ?
C072 N02 C051 C052 78.4(11) . . . . ?
C61B N02 C051 C052 -66.6(12) . . . . ?
C061 N02 C051 C052 -178.7(8) . . . . ?
C81B N02 C051 C052 178.9(16) . . . . ?
C081 N02 C051 C052 -55.4(9) . . . . ?
C071 N02 C051 C052 51.1(9) . . . . ?
N02 C051 C052 C053 -89.7(7) . . . . ?
N02 C051 C052 C057 95.4(8) . . . . ?
C057 C052 C053 C054 -5.9(10) . . . . ?
C051 C052 C053 C054 178.9(7) . . . . ?
C052 C053 C054 C055 2.1(11) . . . . ?
C053 C054 C055 C056 1.8(12) . . . . ?
C054 C055 C056 C057 -1.8(14) . . . . ?
C055 C056 C057 C052 -2.1(12) . . . . ?
C055 C056 C057 C058 177.7(8) . . . . ?
C053 C052 C057 C056 5.8(10) . . . . ?
C051 C052 C057 C056 -179.4(7) . . . . ?
C053 C052 C057 C058 -173.9(7) . . . . ?
C051 C052 C057 C058 0.9(11) . . . . ?
C072 N02 C061 C062 -83.5(14) . . . . ?
C61B N02 C061 C062 45.9(14) . . . . ?
C81B N02 C061 C062 177(4) . . . . ?
C081 N02 C061 C062 52.7(14) . . . . ?
C051 N02 C061 C062 172.4(9) . . . . ?
C071 N02 C061 C062 -56.3(13) . . . . ?
N02 C061 C062 C063 87.0(12) . . . . ?
N02 C061 C062 C067 -95.8(11) . . . . ?
C067 C062 C063 C064 0 . . . . ?
C061 C062 C063 C064 177.4(8) . . . . ?
C062 C063 C064 C065 0 . . . . ?
C063 C064 C065 C066 0 . . . . ?
C064 C065 C066 C067 0 . . . . ?
C065 C066 C067 C062 0 . . . . ?
C065 C066 C067 C068 178.9(17) . . . . ?
C063 C062 C067 C066 0 . . . . ?
C061 C062 C067 C066 -177.2(9) . . . . ?
C063 C062 C067 C068 -178.8(18) . . . . ?
C061 C062 C067 C068 4.0(19) . . . . ?
C072 N02 C61B C62B 60(2) . . . . ?
C061 N02 C61B C62B -42.0(14) . . . . ?
C81B N02 C61B C62B -64.7(19) . . . . ?
C081 N02 C61B C62B 158(4) . . . . ?
C051 N02 C61B C62B -166.1(9) . . . . ?
C071 N02 C61B C62B 69.6(14) . . . . ?
N02 C61B C62B C63B -78.0(14) . . . . ?
N02 C61B C62B C67B 108.5(12) . . . . ?
C67B C62B C63B C64B 0 . . . . ?
C61B C62B C63B C64B -173.7(10) . . . . ?
C62B C63B C64B C65B 0 . . . . ?
C63B C64B C65B C66B 0 . . . . ?
C64B C65B C66B C67B 0 . . . . ?
C65B C66B C67B C62B 0 . . . . ?
C65B C66B C67B C68B 174(4) . . . . ?
C63B C62B C67B C66B 0 . . . . ?
C61B C62B C67B C66B 173.3(11) . . . . ?
C63B C62B C67B C68B -174(5) . . . . ?
C61B C62B C67B C68B -1(5) . . . . ?
N01 C011 C012 C017 99.9(7) . . . . ?
N01 C011 C012 C013 -84.5(8) . . . . ?
C017 C012 C013 C014 -5.8(13) . . . . ?
C011 C012 C013 C014 178.4(8) . . . . ?
C012 C013 C014 C015 1.4(17) . . . . ?
C013 C014 C015 C016 4(2) . . . . ?
C014 C015 C016 C017 -5(2) . . . . ?
C013 C012 C017 C016 4.7(11) . . . . ?
C011 C012 C017 C016 -179.7(7) . . . . ?
C013 C012 C017 C018 -171.5(8) . . . . ?
C011 C012 C017 C018 4.0(12) . . . . ?
C015 C016 C017 C012 0.7(15) . . . . ?
C015 C016 C017 C018 177.2(11) . . . . ?
N01 C021 C022 C023 -87.3(10) . . . . ?
C22B C021 C022 C023 -150(6) . . . . ?
N01 C021 C022 C027 93.1(10) . . . . ?
C22B C021 C022 C027 31(5) . . . . ?
C027 C022 C023 C024 0 . . . . ?
C021 C022 C023 C024 -179.6(13) . . . . ?
C022 C023 C024 C025 0 . . . . ?
C023 C024 C025 C026 0 . . . . ?
C024 C025 C026 C027 0 . . . . ?
C025 C026 C027 C022 0 . . . . ?
C025 C026 C027 C028 173.6(14) . . . . ?
C023 C022 C027 C026 0 . . . . ?
C021 C022 C027 C026 179.5(14) . . . . ?
C023 C022 C027 C028 -173.3(14) . . . . ?
C021 C022 C027 C028 6.2(15) . . . . ?
C022 C021 C22B C23B 21(4) . . . . ?
N01 C021 C22B C23B -102.3(13) . . . . ?
C022 C021 C22B C27B -150(6) . . . . ?
N01 C021 C22B C27B 86.4(11) . . . . ?
C27B C22B C23B C24B 0 . . . . ?
C021 C22B C23B C24B -170.9(19) . . . . ?
C27B C22B C23B C28B 175.8(18) . . . . ?
C021 C22B C23B C28B 5(2) . . . . ?
C22B C23B C24B C25B 0 . . . . ?
C28B C23B C24B C25B -176.0(17) . . . . ?
C23B C24B C25B C26B 0 . . . . ?
C24B C25B C26B C27B 0 . . . . ?
C25B C26B C27B C22B 0 . . . . ?
C23B C22B C27B C26B 0 . . . . ?
C021 C22B C27B C26B 171.7(18) . . . . ?
C022 C021 N01 C031 -69.0(9) . . . . ?
C22B C021 N01 C031 -54.9(9) . . . . ?
C022 C021 N01 C041 173.3(8) . . . . ?
C22B C021 N01 C041 -172.6(8) . . . . ?
C022 C021 N01 C011 53.0(9) . . . . ?
C22B C021 N01 C011 67.1(8) . . . . ?
C012 C011 N01 C031 -58.5(7) . . . . ?
C012 C011 N01 C041 62.7(7) . . . . ?
C012 C011 N01 C021 179.7(5) . . . . ?
C309 C300 C301 C302 86(5) . . . . ?
C307 C300 C301 C302 -30(14) . . . . ?
C300 C301 C302 C303 -13E1(2) . . . . ?
C300 C301 C302 C304 0E1(3) . . . . ?
C301 C302 C303 C304 160(19) . . . . ?
C301 C302 C303 C305 -18E1(10) . . . . ?
C304 C302 C303 C305 23(9) . . . . ?
C302 C303 C304 C305 53(18) . . . . ?
C305 C303 C304 C302 -53(18) . . . . ?
C301 C302 C304 C303 -15E1(3) . . . . ?
C301 C302 C304 C305 7E1(3) . . . . ?
C303 C302 C304 C305 -144(14) . . . . ?
C303 C304 C305 C306 12E1(2) . . . . ?
C302 C304 C305 C306 14E1(2) . . . . ?
C302 C304 C305 C303 19(7) . . . . ?
C302 C303 C305 C304 -148(12) . . . . ?
C304 C303 C305 C306 -12E1(2) . . . . ?
C302 C303 C305 C306 89(19) . . . . ?
C301 C300 C307 C309 127(13) . . . . ?
C309 C300 C307 C308 3(3) . . . . ?
C301 C300 C307 C308 129(12) . . . . ?
C300 C307 C308 C309 -3(3) . . . . ?
C308 C307 C309 C300 -177(3) . . . . ?
C300 C307 C309 C308 177(3) . . . . ?
C301 C300 C309 C307 -166(4) . . . . ?
C307 C300 C309 C308 -18(19) . . . . ?
C301 C300 C309 C308 176(17) . . . . ?
C307 C308 C309 C300 17(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A Cl2 0.84 2.2 3.028(5) 168.1 1_455
O6 H6A Cl1 0.84 2.21 3.046(4) 175.8 .
O11 H11A O20 0.84 1.91 2.741(7) 173.2 .
O13 H13A O4 0.84 1.89 2.730(7) 178.1 .
O18 H18A Cl1 0.84 2.17 3.006(4) 172.8 1_655
O20 H20A Cl2 0.84 2.18 3.009(5) 171.5 .
O25 H25A O6 0.84 1.94 2.781(6) 173.3 .
O27 H27A O18 0.84 1.91 2.745(6) 176.6 .

# Attachment 'CCDC690125.cif'

data_5
_database_code_depnum_ccdc_archive 'CCDC 690125'

_audit_creation_date             2008-08-13T12:18:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C61 H82 Br N O16'
_chemical_formula_weight         1165.19

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.196(4)
_cell_length_b                   16.576(3)
_cell_length_c                   36.916(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11746(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    19790
_cell_measurement_theta_min      1.100
_cell_measurement_theta_max      25.00
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4944
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_number            19784
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             10328
_reflns_number_gt                6468
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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)+(0.0584P)²+48.7298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10328
_refine_ls_number_parameters     707
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2018
_refine_ls_wR_factor_gt          0.1715
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5601(2) 0.1923(3) 0.05584(12) 0.0216(11) Uani 1 1 d . . .
C2 C 0.5344(3) 0.1634(3) 0.08885(13) 0.0265(12) Uani 1 1 d . . .
H2A H 0.4925 0.1862 0.098 0.032 Uiso 1 1 calc R . .
C3 C 0.5667(2) 0.1030(3) 0.10917(12) 0.0213(11) Uani 1 1 d . . .
C4 C 0.6284(3) 0.0712(3) 0.09575(13) 0.0258(11) Uani 1 1 d . . .
C5 C 0.6556(3) 0.0965(3) 0.06297(13) 0.0264(12) Uani 1 1 d . . .
H5A H 0.6969 0.0726 0.0538 0.032 Uiso 1 1 calc R . .
C6 C 0.6225(3) 0.1568(3) 0.04355(13) 0.0249(11) Uani 1 1 d . . .
C7 C 0.5365(2) 0.0747(3) 0.14515(13) 0.0246(11) Uani 1 1 d . . .
H7A H 0.5523 0.0178 0.1485 0.03 Uiso 1 1 calc R . .
C8 C 0.5678(2) 0.1231(3) 0.17621(13) 0.0241(11) Uani 1 1 d . . .
C9 C 0.5453(2) 0.2008(3) 0.18435(13) 0.0247(11) Uani 1 1 d . . .
H9A H 0.5105 0.2241 0.1693 0.03 Uiso 1 1 calc R . .
C10 C 0.5706(2) 0.2464(3) 0.21321(12) 0.0241(11) Uani 1 1 d . . .
C11 C 0.6238(3) 0.2118(3) 0.23397(13) 0.0273(12) Uani 1 1 d . . .
C011 C 0.8011(3) 0.3330(3) 0.15088(14) 0.0312(12) Uani 1 1 d . . .
H01A H 0.8302 0.3738 0.1385 0.037 Uiso 1 1 calc R . .
H01B H 0.7715 0.3617 0.1686 0.037 Uiso 1 1 calc R . .
C012 C 0.8481(3) 0.2762(3) 0.17104(14) 0.0291(12) Uani 1 1 d . . .
C12 C 0.6485(3) 0.1351(3) 0.22671(13) 0.0289(12) Uani 1 1 d . . .
H12A H 0.6846 0.1126 0.2412 0.035 Uiso 1 1 calc R . .
C013 C 0.8244(3) 0.2304(3) 0.19992(14) 0.0364(14) Uani 1 1 d . . .
H01C H 0.7776 0.2365 0.2078 0.044 Uiso 1 1 calc R . .
C13 C 0.6205(3) 0.0916(3) 0.19834(13) 0.0263(12) Uani 1 1 d . . .
C14 C 0.5401(2) 0.3286(3) 0.22243(13) 0.0254(11) Uani 1 1 d . . .
H14A H 0.5529 0.3405 0.2481 0.03 Uiso 1 1 calc R . .
C014 C 0.8672(3) 0.1761(4) 0.21748(16) 0.0450(16) Uani 1 1 d . . .
H01D H 0.8491 0.1444 0.2367 0.054 Uiso 1 1 calc R . .
C015 C 0.9362(3) 0.1672(4) 0.20744(16) 0.0442(16) Uani 1 1 d . . .
C15 C 0.5731(2) 0.3945(3) 0.19897(12) 0.0224(11) Uani 1 1 d . . .
C16 C 0.5420(2) 0.4224(3) 0.16750(13) 0.0234(11) Uani 1 1 d . . .
H16A H 0.4988 0.3993 0.1605 0.028 Uiso 1 1 calc R . .
C016 C 0.9606(3) 0.2146(4) 0.17972(16) 0.0504(17) Uani 1 1 d . . .
H01E H 1.008 0.2102 0.1727 0.06 Uiso 1 1 calc R . .
C17 C 0.5704(3) 0.4827(3) 0.14539(13) 0.0236(11) Uani 1 1 d . . .
C017 C 0.9176(3) 0.2688(4) 0.16174(16) 0.0458(16) Uani 1 1 d . . .
H01F H 0.9362 0.3012 0.1428 0.055 Uiso 1 1 calc R . .
C18 C 0.6355(2) 0.5142(3) 0.15560(13) 0.0244(11) Uani 1 1 d . . .
C018 C 0.9822(4) 0.1054(4) 0.22581(19) 0.060(2) Uani 1 1 d . . .
H01G H 0.9613 0.0518 0.2233 0.09 Uiso 1 1 calc R . .
H01H H 0.9868 0.1188 0.2516 0.09 Uiso 1 1 calc R . .
H01I H 1.0284 0.1056 0.2145 0.09 Uiso 1 1 calc R . .
C19 C 0.6676(3) 0.4888(3) 0.18690(13) 0.0259(12) Uani 1 1 d . . .
H19A H 0.7109 0.5119 0.1939 0.031 Uiso 1 1 calc R . .
C20 C 0.6373(3) 0.4293(3) 0.20849(13) 0.0260(12) Uani 1 1 d . . .
C021 C 0.7957(3) 0.2558(3) 0.09166(14) 0.0296(12) Uani 1 1 d . . .
H02A H 0.8339 0.2232 0.1021 0.035 Uiso 1 1 calc R . .
H02B H 0.7647 0.2187 0.0782 0.035 Uiso 1 1 calc R . .
C21 C 0.5344(2) 0.5113(3) 0.11101(13) 0.0250(11) Uani 1 1 d . . .
H21A H 0.5489 0.5686 0.1071 0.03 Uiso 1 1 calc R . .
C022 C 0.8267(3) 0.3145(3) 0.06522(14) 0.0305(12) Uani 1 1 d . . .
C22 C 0.5588(2) 0.4640(3) 0.07811(13) 0.0215(11) Uani 1 1 d . . .
C023 C 0.7874(3) 0.3436(4) 0.03668(15) 0.0395(14) Uani 1 1 d . . .
H02C H 0.74 0.3279 0.0347 0.047 Uiso 1 1 calc R . .
C23 C 0.5346(2) 0.3862(3) 0.07126(12) 0.0213(11) Uani 1 1 d . . .
H23A H 0.5031 0.3627 0.0881 0.026 Uiso 1 1 calc R . .
C024 C 0.8151(3) 0.3948(4) 0.01096(16) 0.0448(16) Uani 1 1 d . . .
H02D H 0.7861 0.4147 -0.0079 0.054 Uiso 1 1 calc R . .
C24 C 0.5540(2) 0.3414(3) 0.04135(13) 0.0224(11) Uani 1 1 d . . .
C25 C 0.6017(2) 0.3762(3) 0.01752(12) 0.0229(11) Uani 1 1 d . . .
C025 C 0.8841(3) 0.4174(3) 0.01212(15) 0.0397(14) Uani 1 1 d . . .
C26 C 0.6281(2) 0.4528(3) 0.02324(13) 0.0237(11) Uani 1 1 d . . .
H26A H 0.6604 0.4756 0.0066 0.028 Uiso 1 1 calc R . .
C026 C 0.9236(3) 0.3885(4) 0.04038(16) 0.0487(17) Uani 1 1 d . . .
H02E H 0.9712 0.4039 0.042 0.058 Uiso 1 1 calc R . .
C27 C 0.6070(2) 0.4962(3) 0.05351(13) 0.0242(11) Uani 1 1 d . . .
C027 C 0.8961(3) 0.3376(4) 0.06653(15) 0.0403(14) Uani 1 1 d . . .
H02F H 0.925 0.3183 0.0855 0.048 Uiso 1 1 calc R . .
C028 C 0.9136(4) 0.4716(4) -0.01689(17) 0.0583(19) Uani 1 1 d . . .
H02G H 0.8835 0.4698 -0.0383 0.087 Uiso 1 1 calc R . .
H02H H 0.9604 0.4531 -0.0235 0.087 Uiso 1 1 calc R . .
H02I H 0.9161 0.527 -0.0078 0.087 Uiso 1 1 calc R . .
C28 C 0.5228(2) 0.2579(3) 0.03412(13) 0.0231(11) Uani 1 1 d . . .
H28A H 0.531 0.2458 0.0079 0.028 Uiso 1 1 calc R . .
C29 C 0.4442(2) 0.2577(3) 0.03990(12) 0.0223(11) Uani 1 1 d . . .
H29A H 0.4339 0.2755 0.0649 0.027 Uiso 1 1 calc R . .
H29B H 0.4265 0.2019 0.0371 0.027 Uiso 1 1 calc R . .
C30 C 0.4060(3) 0.3127(3) 0.01328(13) 0.0279(12) Uani 1 1 d . . .
H30A H 0.428 0.3668 0.0135 0.033 Uiso 1 1 calc R . .
H30B H 0.4106 0.2905 -0.0115 0.033 Uiso 1 1 calc R . .
C031 C 0.7045(3) 0.3567(3) 0.10963(14) 0.0356(13) Uani 1 1 d . . .
H03A H 0.6746 0.3741 0.1297 0.053 Uiso 1 1 calc R . .
H03B H 0.6756 0.3346 0.0901 0.053 Uiso 1 1 calc R . .
H03C H 0.731 0.4029 0.1005 0.053 Uiso 1 1 calc R . .
C31 C 0.3303(3) 0.3209(4) 0.02253(14) 0.0318(13) Uani 1 1 d . . .
H31A H 0.3089 0.2667 0.0245 0.038 Uiso 1 1 calc R . .
H31B H 0.3252 0.3485 0.0462 0.038 Uiso 1 1 calc R . .
C32 C 0.4571(3) 0.0729(4) 0.14594(14) 0.0344(13) Uani 1 1 d . . .
H32A H 0.4393 0.1286 0.1488 0.041 Uiso 1 1 calc R . .
H32B H 0.4396 0.0517 0.1226 0.041 Uiso 1 1 calc R . .
C33 C 0.4296(3) 0.0210(5) 0.17652(18) 0.068(2) Uani 1 1 d . . .
H33A H 0.4346 -0.0365 0.1697 0.081 Uiso 1 1 calc R . .
H33B H 0.4585 0.0303 0.1984 0.081 Uiso 1 1 calc R . .
C35 C 0.4604(2) 0.3256(3) 0.22056(14) 0.0277(12) Uani 1 1 d . . .
H35A H 0.4465 0.3202 0.1948 0.033 Uiso 1 1 calc R . .
H35B H 0.4444 0.2765 0.2334 0.033 Uiso 1 1 calc R . .
C36 C 0.4225(3) 0.3983(3) 0.23662(15) 0.0333(13) Uani 1 1 d . . .
H36A H 0.4335 0.4028 0.2627 0.04 Uiso 1 1 calc R . .
H36B H 0.4384 0.4482 0.2245 0.04 Uiso 1 1 calc R . .
C37 C 0.3451(2) 0.3890(3) 0.23167(14) 0.0310(12) Uani 1 1 d . . .
H37A H 0.3339 0.3891 0.2055 0.037 Uiso 1 1 calc R . .
H37B H 0.33 0.3366 0.2419 0.037 Uiso 1 1 calc R . .
C38 C 0.4548(2) 0.5113(3) 0.11494(13) 0.0259(12) Uani 1 1 d . . .
H38A H 0.4384 0.4549 0.1173 0.031 Uiso 1 1 calc R . .
H38B H 0.4421 0.5402 0.1375 0.031 Uiso 1 1 calc R . .
C39 C 0.4172(3) 0.5510(3) 0.08313(13) 0.0312(13) Uani 1 1 d . . .
H39A H 0.4341 0.607 0.0802 0.037 Uiso 1 1 calc R . .
H39B H 0.4279 0.5211 0.0606 0.037 Uiso 1 1 calc R . .
C40 C 0.3403(3) 0.5515(4) 0.08921(15) 0.0397(15) Uani 1 1 d . . .
H40A H 0.3233 0.4954 0.0916 0.048 Uiso 1 1 calc R . .
H40B H 0.3297 0.5803 0.1121 0.048 Uiso 1 1 calc R . .
C041 C 0.7112(3) 0.2269(3) 0.13929(15) 0.0348(13) Uani 1 1 d . . .
H04A H 0.6876 0.2473 0.161 0.052 Uiso 1 1 calc R . .
H04B H 0.7416 0.1818 0.146 0.052 Uiso 1 1 calc R . .
H04C H 0.6765 0.2084 0.1217 0.052 Uiso 1 1 calc R . .
N1 N 0.7540(2) 0.2929(3) 0.12281(11) 0.0268(9) Uani 1 1 d . . .
O4 O 0.66568(19) 0.0125(2) 0.11375(9) 0.0328(9) Uani 1 1 d . . .
H4A H 0.655 0.0131 0.1358 0.049 Uiso 1 1 calc R . .
O6 O 0.65410(17) 0.1789(2) 0.01114(9) 0.0307(8) Uani 1 1 d . . .
H6A H 0.64 0.2248 0.0049 0.046 Uiso 1 1 calc R . .
O11 O 0.64941(19) 0.2571(2) 0.26245(9) 0.0372(9) Uani 1 1 d . . .
H11A H 0.6835 0.2331 0.2718 0.056 Uiso 1 1 calc R . .
O13 O 0.64475(18) 0.0153(2) 0.19006(9) 0.0322(9) Uani 1 1 d . . .
H13A H 0.6614 -0.0061 0.2088 0.048 Uiso 1 1 calc R . .
O18 O 0.66959(17) 0.5721(2) 0.13579(9) 0.0312(8) Uani 1 1 d . . .
H18A H 0.656 0.5702 0.1142 0.047 Uiso 1 1 calc R . .
O20 O 0.67324(18) 0.4079(2) 0.23928(9) 0.0360(9) Uani 1 1 d . . .
H20A H 0.6673 0.3585 0.2434 0.054 Uiso 1 1 calc R . .
O25 O 0.62285(18) 0.3303(2) -0.01178(9) 0.0283(8) Uani 1 1 d . . .
H25A H 0.6476 0.3586 -0.0256 0.042 Uiso 1 1 calc R . .
O27 O 0.63434(17) 0.5714(2) 0.06124(9) 0.0292(8) Uani 1 1 d . . .
H27A H 0.6551 0.5893 0.0429 0.044 Uiso 1 1 calc R . .
O31 O 0.29547(17) 0.3666(2) -0.00521(10) 0.0360(9) Uani 1 1 d . . .
H31C H 0.2522 0.3648 -0.0018 0.054 Uiso 1 1 calc R . .
O37 O 0.30811(18) 0.4528(2) 0.24920(10) 0.0387(10) Uani 1 1 d . . .
H37C H 0.2651 0.4439 0.248 0.058 Uiso 1 1 calc R . .
O40 O 0.30503(18) 0.5903(2) 0.05972(9) 0.0385(10) Uani 1 1 d . . .
H40C H 0.2651 0.6046 0.0664 0.058 Uiso 1 1 calc R . .
Br1 Br 0.35363(3) 0.29290(5) 0.134867(17) 0.0544(2) Uani 1 1 d . . .
O34 O 0.3084(3) 0.0282(6) 0.15562(18) 0.147(4) Uani 1 1 d . . .
H34A H 0.2986 0.0737 0.1471 0.221 Uiso 1 1 calc R . .
C34 C 0.3542(4) 0.0375(9) 0.1858(2) 0.132(5) Uani 1 1 d . . .
H34B H 0.3395 0.0003 0.2053 0.158 Uiso 1 1 calc R . .
H34C H 0.35 0.0933 0.1951 0.158 Uiso 1 1 calc R . .
O52 O 0.2455(5) 0.1931(4) 0.1967(2) 0.150(4) Uani 1 1 d . . .
O101 O 0.2093(8) 0.3958(10) 0.1397(4) 0.120(4) Uiso 0.5 1 d PD A 1
H101 H 0.1943 0.443 0.1422 0.18 Uiso 0.5 1 calc PR A 1
C101 C 0.1664(13) 0.3532(15) 0.1141(7) 0.120(4) Uiso 0.5 1 d PD A 1
H10A H 0.2065 0.3194 0.1058 0.144 Uiso 0.5 1 calc PR A 1
C102 C 0.1304(12) 0.2797(13) 0.1326(6) 0.120(4) Uiso 0.5 1 d PD A 1
H10B H 0.1207 0.2925 0.158 0.18 Uiso 0.5 1 calc PR A 1
H10C H 0.1613 0.2327 0.1313 0.18 Uiso 0.5 1 calc PR A 1
H10D H 0.0866 0.2676 0.1201 0.18 Uiso 0.5 1 calc PR A 1
C103 C 0.1497(12) 0.3727(16) 0.0805(6) 0.120(4) Uiso 0.5 1 d PD A 1
H10E H 0.1657 0.4277 0.0754 0.18 Uiso 0.5 1 calc PR A 1
H10F H 0.099 0.3699 0.0776 0.18 Uiso 0.5 1 calc PR A 1
H10G H 0.1719 0.335 0.0637 0.18 Uiso 0.5 1 calc PR A 1
O201 O 0.1965(10) 0.3432(12) 0.1368(5) 0.143(4) Uiso 0.5 1 d PD B 2
H201 H 0.239 0.3324 0.1391 0.215 Uiso 0.5 1 calc PR B 2
C201 C 0.1679(14) 0.3042(17) 0.1006(7) 0.143(4) Uiso 0.5 1 d PD B 2
H20B H 0.1934 0.2556 0.0916 0.172 Uiso 0.5 1 calc PR B 2
C202 C 0.1844(14) 0.3858(16) 0.0809(7) 0.143(4) Uiso 0.5 1 d PD B 2
H20C H 0.2349 0.3936 0.0798 0.215 Uiso 0.5 1 calc PR B 2
H20D H 0.1631 0.4305 0.0944 0.215 Uiso 0.5 1 calc PR B 2
H20E H 0.1653 0.3843 0.0563 0.215 Uiso 0.5 1 calc PR B 2
C203 C 0.0943(12) 0.2943(15) 0.1065(7) 0.143(4) Uiso 0.5 1 d PD B 2
H20F H 0.0855 0.2417 0.1178 0.215 Uiso 0.5 1 calc PR B 2
H20G H 0.0697 0.2974 0.0833 0.215 Uiso 0.5 1 calc PR B 2
H20H H 0.0775 0.3372 0.1226 0.215 Uiso 0.5 1 calc PR B 2
O53 O 0.3084(6) 0.5580(8) 0.1818(3) 0.206(5) Uani 1 1 d . . .
H53A H 0.2594 0.5601 0.1899 0.308 Uiso 1 1 d R . .
H53B H 0.3201 0.5109 0.197 0.308 Uiso 1 1 d R . .
O51 O 0.3156(2) 0.1253(3) 0.09218(11) 0.0554(12) Uani 1 1 d . . .


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C2 1.400(7) . ?
C1 C6 1.409(7) . ?
C1 C28 1.530(7) . ?
C2 C3 1.397(7) . ?
C2 H2A 0.95 . ?
C3 C4 1.387(7) . ?
C3 C7 1.523(7) . ?
C4 O4 1.379(6) . ?
C4 C5 1.383(7) . ?
C5 C6 1.384(7) . ?
C5 H5A 0.95 . ?
C6 O6 1.390(6) . ?
C7 C8 1.523(7) . ?
C7 C32 1.524(7) . ?
C7 H7A 1 . ?
C8 C9 1.391(7) . ?
C8 C13 1.401(7) . ?
C9 C10 1.394(7) . ?
C9 H9A 0.95 . ?
C10 C11 1.399(7) . ?
C10 C14 1.522(7) . ?
C11 O11 1.382(6) . ?
C11 C12 1.383(7) . ?
C011 C012 1.501(7) . ?
C011 N1 1.527(6) . ?
C011 H01A 0.99 . ?
C011 H01B 0.99 . ?
C012 C017 1.384(7) . ?
C012 C013 1.386(7) . ?
C12 C13 1.381(7) . ?
C12 H12A 0.95 . ?
C013 C014 1.381(8) . ?
C013 H01C 0.95 . ?
C13 O13 1.382(6) . ?
C14 C15 1.531(7) . ?
C14 C35 1.532(6) . ?
C14 H14A 1 . ?
C014 C015 1.383(9) . ?
C014 H01D 0.95 . ?
C015 C016 1.373(9) . ?
C015 C018 1.512(8) . ?
C15 C16 1.385(6) . ?
C15 C20 1.406(7) . ?
C16 C17 1.401(7) . ?
C16 H16A 0.95 . ?
C016 C017 1.389(8) . ?
C016 H01E 0.95 . ?
C17 C18 1.406(7) . ?
C17 C21 1.521(7) . ?
C017 H01F 0.95 . ?
C18 O18 1.372(6) . ?
C18 C19 1.376(7) . ?
C018 H01G 0.98 . ?
C018 H01H 0.98 . ?
C018 H01I 0.98 . ?
C19 C20 1.395(7) . ?
C19 H19A 0.95 . ?
C20 O20 1.376(6) . ?
C021 C022 1.501(7) . ?
C021 N1 1.529(6) . ?
C021 H02A 0.99 . ?
C021 H02B 0.99 . ?
C21 C22 1.520(7) . ?
C21 C38 1.536(6) . ?
C21 H21A 1 . ?
C022 C023 1.382(7) . ?
C022 C027 1.386(8) . ?
C22 C23 1.394(7) . ?
C22 C27 1.401(7) . ?
C023 C024 1.380(8) . ?
C023 H02C 0.95 . ?
C23 C24 1.381(7) . ?
C23 H23A 0.95 . ?
C024 C025 1.377(8) . ?
C024 H02D 0.95 . ?
C24 C25 1.394(7) . ?
C24 C28 1.531(7) . ?
C25 O25 1.383(6) . ?
C25 C26 1.384(7) . ?
C025 C026 1.376(8) . ?
C025 C028 1.508(8) . ?
C26 C27 1.389(7) . ?
C26 H26A 0.95 . ?
C026 C027 1.388(8) . ?
C026 H02E 0.95 . ?
C27 O27 1.383(6) . ?
C027 H02F 0.95 . ?
C028 H02G 0.98 . ?
C028 H02H 0.98 . ?
C028 H02I 0.98 . ?
C28 C29 1.525(6) . ?
C28 H28A 1 . ?
C29 C30 1.528(7) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.499(7) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C031 N1 1.503(6) . ?
C031 H03A 0.98 . ?
C031 H03B 0.98 . ?
C031 H03C 0.98 . ?
C31 O31 1.439(6) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.514(8) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.513(10) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C35 C36 1.527(7) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.505(7) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 O37 1.429(6) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.526(7) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.494(7) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 O40 1.434(6) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C041 N1 1.497(7) . ?
C041 H04A 0.98 . ?
C041 H04B 0.98 . ?
C041 H04C 0.98 . ?
O4 H4A 0.84 . ?
O6 H6A 0.84 . ?
O11 H11A 0.84 . ?
O13 H13A 0.84 . ?
O18 H18A 0.84 . ?
O20 H20A 0.84 . ?
O25 H25A 0.84 . ?
O27 H27A 0.84 . ?
O31 H31C 0.84 . ?
O37 H37C 0.84 . ?
O40 H40C 0.84 . ?
O34 C34 1.426(10) . ?
O34 H34A 0.84 . ?
C34 H34B 0.99 . ?
C34 H34C 0.99 . ?
O101 C101 1.44(2) . ?
O101 H101 0.84 . ?
C101 C103 1.32(3) . ?
C101 C102 1.56(3) . ?
C101 H10A 1 . ?
C102 H10B 0.98 . ?
C102 H10C 0.98 . ?
C102 H10D 0.98 . ?
C103 H10E 0.98 . ?
C103 H10F 0.98 . ?
C103 H10G 0.98 . ?
O201 C201 1.58(3) . ?
O201 H201 0.84 . ?
C201 C203 1.44(3) . ?
C201 C202 1.57(3) . ?
C201 H20B 1 . ?
C202 H20C 0.98 . ?
C202 H20D 0.98 . ?
C202 H20E 0.98 . ?
C203 H20F 0.98 . ?
C203 H20G 0.98 . ?
C203 H20H 0.98 . ?
O53 H53A 0.987 . ?
O53 H53B 0.9858 . ?

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
C2 C1 C6 116.0(4) . . ?
C2 C1 C28 122.3(4) . . ?
C6 C1 C28 121.7(4) . . ?
C3 C2 C1 123.8(5) . . ?
C3 C2 H2A 118.1 . . ?
C1 C2 H2A 118.1 . . ?
C4 C3 C2 117.4(4) . . ?
C4 C3 C7 121.3(4) . . ?
C2 C3 C7 121.3(4) . . ?
O4 C4 C5 116.1(4) . . ?
O4 C4 C3 122.6(4) . . ?
C5 C4 C3 121.3(5) . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5A 120 . . ?
C6 C5 H5A 120 . . ?
C5 C6 O6 115.8(4) . . ?
C5 C6 C1 121.6(4) . . ?
O6 C6 C1 122.5(4) . . ?
C3 C7 C8 110.1(4) . . ?
C3 C7 C32 113.8(4) . . ?
C8 C7 C32 113.0(4) . . ?
C3 C7 H7A 106.4 . . ?
C8 C7 H7A 106.4 . . ?
C32 C7 H7A 106.4 . . ?
C9 C8 C13 116.3(5) . . ?
C9 C8 C7 121.8(4) . . ?
C13 C8 C7 121.9(5) . . ?
C8 C9 C10 124.0(5) . . ?
C8 C9 H9A 118 . . ?
C10 C9 H9A 118 . . ?
C9 C10 C11 116.8(5) . . ?
C9 C10 C14 121.5(4) . . ?
C11 C10 C14 121.6(4) . . ?
O11 C11 C12 121.6(4) . . ?
O11 C11 C10 117.0(5) . . ?
C12 C11 C10 121.4(5) . . ?
C012 C011 N1 114.7(4) . . ?
C012 C011 H01A 108.6 . . ?
N1 C011 H01A 108.6 . . ?
C012 C011 H01B 108.6 . . ?
N1 C011 H01B 108.6 . . ?
H01A C011 H01B 107.6 . . ?
C017 C012 C013 117.3(5) . . ?
C017 C012 C011 120.8(5) . . ?
C013 C012 C011 121.9(5) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C014 C013 C012 121.5(6) . . ?
C014 C013 H01C 119.2 . . ?
C012 C013 H01C 119.2 . . ?
C12 C13 O13 121.0(4) . . ?
C12 C13 C8 121.9(5) . . ?
O13 C13 C8 117.1(4) . . ?
C10 C14 C15 110.7(4) . . ?
C10 C14 C35 110.2(4) . . ?
C15 C14 C35 114.3(4) . . ?
C10 C14 H14A 107.1 . . ?
C15 C14 H14A 107.1 . . ?
C35 C14 H14A 107.1 . . ?
C013 C014 C015 120.9(6) . . ?
C013 C014 H01D 119.5 . . ?
C015 C014 H01D 119.5 . . ?
C016 C015 C014 117.7(6) . . ?
C016 C015 C018 121.5(6) . . ?
C014 C015 C018 120.7(6) . . ?
C16 C15 C20 116.7(4) . . ?
C16 C15 C14 122.3(4) . . ?
C20 C15 C14 120.9(4) . . ?
C15 C16 C17 124.0(5) . . ?
C15 C16 H16A 118 . . ?
C17 C16 H16A 118 . . ?
C015 C016 C017 121.6(6) . . ?
C015 C016 H01E 119.2 . . ?
C017 C016 H01E 119.2 . . ?
C16 C17 C18 117.0(4) . . ?
C16 C17 C21 122.1(4) . . ?
C18 C17 C21 120.8(4) . . ?
C012 C017 C016 120.8(6) . . ?
C012 C017 H01F 119.6 . . ?
C016 C017 H01F 119.6 . . ?
O18 C18 C19 116.6(4) . . ?
O18 C18 C17 122.7(4) . . ?
C19 C18 C17 120.7(5) . . ?
C015 C018 H01G 109.5 . . ?
C015 C018 H01H 109.5 . . ?
H01G C018 H01H 109.5 . . ?
C015 C018 H01I 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
O20 C20 C19 116.4(4) . . ?
O20 C20 C15 122.7(4) . . ?
C19 C20 C15 120.9(4) . . ?
C022 C021 N1 115.8(4) . . ?
C022 C021 H02A 108.3 . . ?
N1 C021 H02A 108.3 . . ?
C022 C021 H02B 108.3 . . ?
N1 C021 H02B 108.3 . . ?
H02A C021 H02B 107.4 . . ?
C22 C21 C17 111.5(4) . . ?
C22 C21 C38 112.5(4) . . ?
C17 C21 C38 111.9(4) . . ?
C22 C21 H21A 106.8 . . ?
C17 C21 H21A 106.8 . . ?
C38 C21 H21A 106.8 . . ?
C023 C022 C027 117.0(5) . . ?
C023 C022 C021 120.4(5) . . ?
C027 C022 C021 122.4(5) . . ?
C23 C22 C27 117.1(4) . . ?
C23 C22 C21 121.3(4) . . ?
C27 C22 C21 121.6(4) . . ?
C024 C023 C022 121.9(5) . . ?
C024 C023 H02C 119 . . ?
C022 C023 H02C 119 . . ?
C24 C23 C22 123.5(4) . . ?
C24 C23 H23A 118.3 . . ?
C22 C23 H23A 118.3 . . ?
C025 C024 C023 121.1(6) . . ?
C025 C024 H02D 119.4 . . ?
C023 C024 H02D 119.4 . . ?
C23 C24 C25 117.3(5) . . ?
C23 C24 C28 121.3(4) . . ?
C25 C24 C28 121.3(4) . . ?
O25 C25 C26 121.1(4) . . ?
O25 C25 C24 117.3(4) . . ?
C26 C25 C24 121.6(5) . . ?
C026 C025 C024 117.3(6) . . ?
C026 C025 C028 122.6(6) . . ?
C024 C025 C028 120.1(6) . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26A 120.3 . . ?
C27 C26 H26A 120.3 . . ?
C025 C026 C027 122.0(6) . . ?
C025 C026 H02E 119 . . ?
C027 C026 H02E 119 . . ?
O27 C27 C26 121.4(4) . . ?
O27 C27 C22 117.4(4) . . ?
C26 C27 C22 121.1(5) . . ?
C022 C027 C026 120.6(5) . . ?
C022 C027 H02F 119.7 . . ?
C026 C027 H02F 119.7 . . ?
C025 C028 H02G 109.5 . . ?
C025 C028 H02H 109.5 . . ?
H02G C028 H02H 109.5 . . ?
C025 C028 H02I 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?
C29 C28 C1 112.9(4) . . ?
C29 C28 C24 111.4(4) . . ?
C1 C28 C24 111.7(4) . . ?
C29 C28 H28A 106.8 . . ?
C1 C28 H28A 106.8 . . ?
C24 C28 H28A 106.8 . . ?
C28 C29 C30 112.5(4) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 111.8(4) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N1 C031 H03A 109.5 . . ?
N1 C031 H03B 109.5 . . ?
H03A C031 H03B 109.5 . . ?
N1 C031 H03C 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
O31 C31 C30 109.6(4) . . ?
O31 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
O31 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C33 C32 C7 112.0(5) . . ?
C33 C32 H32A 109.2 . . ?
C7 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C7 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 113.5(6) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C36 C35 C14 115.7(4) . . ?
C36 C35 H35A 108.4 . . ?
C14 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C14 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
C37 C36 C35 110.1(4) . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
O37 C37 C36 111.1(4) . . ?
O37 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
O37 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108 . . ?
C39 C38 C21 113.4(4) . . ?
C39 C38 H38A 108.9 . . ?
C21 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C21 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 110.7(4) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
O40 C40 C39 110.8(4) . . ?
O40 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
O40 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
N1 C041 H04A 109.5 . . ?
N1 C041 H04B 109.5 . . ?
H04A C041 H04B 109.5 . . ?
N1 C041 H04C 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C041 N1 C031 107.4(4) . . ?
C041 N1 C011 111.5(4) . . ?
C031 N1 C011 106.7(4) . . ?
C041 N1 C021 107.4(4) . . ?
C031 N1 C021 111.7(4) . . ?
C011 N1 C021 112.1(4) . . ?
C4 O4 H4A 109.5 . . ?
C6 O6 H6A 109.5 . . ?
C11 O11 H11A 109.5 . . ?
C13 O13 H13A 109.5 . . ?
C18 O18 H18A 109.5 . . ?
C20 O20 H20A 109.5 . . ?
C25 O25 H25A 109.5 . . ?
C27 O27 H27A 109.5 . . ?
C31 O31 H31C 109.5 . . ?
C37 O37 H37C 109.5 . . ?
C40 O40 H40C 109.5 . . ?
C34 O34 H34A 109.5 . . ?
O34 C34 C33 113.2(8) . . ?
O34 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
O34 C34 H34C 108.9 . . ?
C33 C34 H34C 108.9 . . ?
H34B C34 H34C 107.8 . . ?
C101 O101 H101 109.5 . . ?
C103 C101 O101 129(2) . . ?
C103 C101 C102 120(2) . . ?
O101 C101 C102 110.5(19) . . ?
C103 C101 H10A 92.1 . . ?
O101 C101 H10A 92.1 . . ?
C102 C101 H10A 92.1 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10B C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
H10E C103 H10G 109.5 . . ?
H10F C103 H10G 109.5 . . ?
C201 O201 H201 109.5 . . ?
C203 C201 C202 111(2) . . ?
C203 C201 O201 105(2) . . ?
C202 C201 O201 88.2(18) . . ?
C203 C201 H20B 116.2 . . ?
C202 C201 H20B 116.2 . . ?
O201 C201 H20B 116.2 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C201 C203 H20F 109.5 . . ?
C201 C203 H20G 109.5 . . ?
H20F C203 H20G 109.5 . . ?
C201 C203 H20H 109.5 . . ?
H20F C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
H53A O53 H53B 94.2 . . ?

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
C6 C1 C2 C3 -0.2(7) . . . . ?
C28 C1 C2 C3 179.3(4) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C1 C2 C3 C7 179.3(4) . . . . ?
C2 C3 C4 O4 178.7(4) . . . . ?
C7 C3 C4 O4 0.3(7) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C7 C3 C4 C5 179.6(4) . . . . ?
O4 C4 C5 C6 -178.2(4) . . . . ?
C3 C4 C5 C6 2.4(8) . . . . ?
C4 C5 C6 O6 179.3(4) . . . . ?
C4 C5 C6 C1 -1.7(8) . . . . ?
C2 C1 C6 C5 0.6(7) . . . . ?
C28 C1 C6 C5 -179.0(5) . . . . ?
C2 C1 C6 O6 179.5(4) . . . . ?
C28 C1 C6 O6 0.0(7) . . . . ?
C4 C3 C7 C8 86.6(5) . . . . ?
C2 C3 C7 C8 -91.7(5) . . . . ?
C4 C3 C7 C32 -145.3(5) . . . . ?
C2 C3 C7 C32 36.4(7) . . . . ?
C3 C7 C8 C9 78.6(6) . . . . ?
C32 C7 C8 C9 -50.0(6) . . . . ?
C3 C7 C8 C13 -102.1(5) . . . . ?
C32 C7 C8 C13 129.4(5) . . . . ?
C13 C8 C9 C10 -1.7(7) . . . . ?
C7 C8 C9 C10 177.7(4) . . . . ?
C8 C9 C10 C11 2.5(7) . . . . ?
C8 C9 C10 C14 -175.4(4) . . . . ?
C9 C10 C11 O11 179.5(4) . . . . ?
C14 C10 C11 O11 -2.5(7) . . . . ?
C9 C10 C11 C12 -1.7(7) . . . . ?
C14 C10 C11 C12 176.2(4) . . . . ?
N1 C011 C012 C017 101.1(6) . . . . ?
N1 C011 C012 C013 -80.2(6) . . . . ?
O11 C11 C12 C13 178.9(5) . . . . ?
C10 C11 C12 C13 0.2(8) . . . . ?
C017 C012 C013 C014 -3.6(8) . . . . ?
C011 C012 C013 C014 177.6(5) . . . . ?
C11 C12 C13 O13 179.1(4) . . . . ?
C11 C12 C13 C8 0.7(8) . . . . ?
C9 C8 C13 C12 0.0(7) . . . . ?
C7 C8 C13 C12 -179.4(4) . . . . ?
C9 C8 C13 O13 -178.4(4) . . . . ?
C7 C8 C13 O13 2.2(7) . . . . ?
C9 C10 C14 C15 -83.9(5) . . . . ?
C11 C10 C14 C15 98.3(5) . . . . ?
C9 C10 C14 C35 43.5(6) . . . . ?
C11 C10 C14 C35 -134.4(5) . . . . ?
C012 C013 C014 C015 1.9(9) . . . . ?
C013 C014 C015 C016 0.6(9) . . . . ?
C013 C014 C015 C018 -177.7(5) . . . . ?
C10 C14 C15 C16 96.4(5) . . . . ?
C35 C14 C15 C16 -28.6(7) . . . . ?
C10 C14 C15 C20 -83.2(6) . . . . ?
C35 C14 C15 C20 151.8(5) . . . . ?
C20 C15 C16 C17 -0.6(7) . . . . ?
C14 C15 C16 C17 179.8(5) . . . . ?
C014 C015 C016 C017 -1.1(9) . . . . ?
C018 C015 C016 C017 177.1(6) . . . . ?
C15 C16 C17 C18 2.1(7) . . . . ?
C15 C16 C17 C21 179.8(5) . . . . ?
C013 C012 C017 C016 3.0(9) . . . . ?
C011 C012 C017 C016 -178.2(5) . . . . ?
C015 C016 C017 C012 -0.7(10) . . . . ?
C16 C17 C18 O18 178.5(4) . . . . ?
C21 C17 C18 O18 0.7(7) . . . . ?
C16 C17 C18 C19 -2.8(7) . . . . ?
C21 C17 C18 C19 179.4(4) . . . . ?
O18 C18 C19 C20 -179.1(4) . . . . ?
C17 C18 C19 C20 2.2(7) . . . . ?
C18 C19 C20 O20 -179.9(4) . . . . ?
C18 C19 C20 C15 -0.5(7) . . . . ?
C16 C15 C20 O20 179.1(4) . . . . ?
C14 C15 C20 O20 -1.3(7) . . . . ?
C16 C15 C20 C19 -0.2(7) . . . . ?
C14 C15 C20 C19 179.4(4) . . . . ?
C16 C17 C21 C22 -91.7(6) . . . . ?
C18 C17 C21 C22 86.0(6) . . . . ?
C16 C17 C21 C38 35.4(6) . . . . ?
C18 C17 C21 C38 -147.0(5) . . . . ?
N1 C021 C022 C023 -84.7(6) . . . . ?
N1 C021 C022 C027 100.0(6) . . . . ?
C17 C21 C22 C23 77.3(6) . . . . ?
C38 C21 C22 C23 -49.4(6) . . . . ?
C17 C21 C22 C27 -102.2(5) . . . . ?
C38 C21 C22 C27 131.0(5) . . . . ?
C027 C022 C023 C024 -1.5(9) . . . . ?
C021 C022 C023 C024 -177.0(5) . . . . ?
C27 C22 C23 C24 -2.0(7) . . . . ?
C21 C22 C23 C24 178.5(4) . . . . ?
C022 C023 C024 C025 1.8(10) . . . . ?
C22 C23 C24 C25 1.6(7) . . . . ?
C22 C23 C24 C28 -176.8(4) . . . . ?
C23 C24 C25 O25 177.9(4) . . . . ?
C28 C24 C25 O25 -3.7(6) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C28 C24 C25 C26 177.7(4) . . . . ?
C023 C024 C025 C026 -1.5(9) . . . . ?
C023 C024 C025 C028 178.3(6) . . . . ?
O25 C25 C26 C27 -178.3(4) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C024 C025 C026 C027 1.0(10) . . . . ?
C028 C025 C026 C027 -178.8(6) . . . . ?
C25 C26 C27 O27 177.0(4) . . . . ?
C25 C26 C27 C22 -0.6(7) . . . . ?
C23 C22 C27 O27 -176.3(4) . . . . ?
C21 C22 C27 O27 3.2(7) . . . . ?
C23 C22 C27 C26 1.4(7) . . . . ?
C21 C22 C27 C26 -179.0(4) . . . . ?
C023 C022 C027 C026 0.9(9) . . . . ?
C021 C022 C027 C026 176.4(5) . . . . ?
C025 C026 C027 C022 -0.7(10) . . . . ?
C2 C1 C28 C29 -29.2(6) . . . . ?
C6 C1 C28 C29 150.4(5) . . . . ?
C2 C1 C28 C24 97.2(5) . . . . ?
C6 C1 C28 C24 -83.3(6) . . . . ?
C23 C24 C28 C29 44.6(6) . . . . ?
C25 C24 C28 C29 -133.7(5) . . . . ?
C23 C24 C28 C1 -82.6(5) . . . . ?
C25 C24 C28 C1 99.1(5) . . . . ?
C1 C28 C29 C30 -169.7(4) . . . . ?
C24 C28 C29 C30 63.8(5) . . . . ?
C28 C29 C30 C31 -172.0(4) . . . . ?
C29 C30 C31 O31 -174.4(4) . . . . ?
C3 C7 C32 C33 161.9(5) . . . . ?
C8 C7 C32 C33 -71.5(7) . . . . ?
C7 C32 C33 C34 161.9(7) . . . . ?
C10 C14 C35 C36 167.9(4) . . . . ?
C15 C14 C35 C36 -66.8(6) . . . . ?
C14 C35 C36 C37 177.8(4) . . . . ?
C35 C36 C37 O37 175.0(4) . . . . ?
C22 C21 C38 C39 -61.9(6) . . . . ?
C17 C21 C38 C39 171.6(4) . . . . ?
C21 C38 C39 C40 -178.1(5) . . . . ?
C38 C39 C40 O40 178.7(5) . . . . ?
C012 C011 N1 C041 55.0(6) . . . . ?
C012 C011 N1 C031 172.0(4) . . . . ?
C012 C011 N1 C021 -65.4(6) . . . . ?
C022 C021 N1 C041 163.9(4) . . . . ?
C022 C021 N1 C031 46.4(6) . . . . ?
C022 C021 N1 C011 -73.3(5) . . . . ?
C32 C33 C34 O34 56.7(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O13 0.84 2.01 2.846(5) 171.5 .
O6 H6A O25 0.84 1.88 2.716(5) 170.9 .
O11 H11A O52 0.84 1.79 2.608(7) 163.7 6_656
O13 H13A O37 0.84 1.79 2.631(5) 175.4 3_645
O18 H18A O27 0.84 2 2.834(5) 173.4 .
O20 H20A O11 0.84 1.85 2.681(6) 167.7 .
O25 H25A O40 0.84 1.77 2.604(5) 171.9 5_665
O27 H27A O31 0.84 1.84 2.674(5) 175.6 5_665
O31 H31C O6 0.84 2.05 2.825(5) 153.6 4_455
O37 H37C O20 0.84 1.92 2.727(5) 160.8 6_556
O40 H40C O51 0.84 1.85 2.670(5) 165.6 8_665
O34 H34A O51 0.84 2.22 2.846(7) 130.9 .
O53 H53A O34 0.99 1.89 2.492(13) 116.3 8_665
O53 H53B O37 0.99 2.17 3.037(11) 146.4 .
O101 H101 O34 0.84 1.5 2.298(19) 158.1 8_665
O201 H201 Br1 0.84 2.3 3.130(19) 169.6 .


