# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_x_squeeze



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

_chemical_formula_sum            'C64 H80 Cl N4 O20 S3'
_chemical_formula_weight         1356.95

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.690(10)
_cell_length_b                   16.860(10)
_cell_length_c                   17.360(10)
_cell_angle_alpha                113.62(2)
_cell_angle_beta                 101.51(4)
_cell_angle_gamma                102.110(10)
_cell_volume                     3654(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

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

_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1434
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8
_diffrn_radiation_source         synchrotron
_diffrn_reflns_theta_min         9.226
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_full 0.76
_diffrn_measured_fraction_theta_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.76
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.76
_diffrn_reflns_point_group_measured_fraction_max 0.856
_reflns_number_total             10061
_reflns_number_gt                9260
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1482P)²+7.7732P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.019(5)
_refine_ls_number_reflns         10061
_refine_ls_number_parameters     983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.1119
_refine_ls_wR_factor_ref         0.2949
_refine_ls_wR_factor_gt          0.2909
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.69
_refine_diff_density_rms         0.066

#----------------------------------------------------------------------------#
#                   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 0.0043 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1502 0.1577 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1778 0.2018 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.4521(5) 0.4010(8) -0.1641(4) 0.098(3) Uani 1 d . .
C1B C 0.3828(4) 0.3814(6) -0.1234(4) 0.0775(18) Uani 1 d . .
H1B H 0.3546 0.3213 -0.1353 0.093 Uiso 1 calc . .
C1C C 0.3561(3) 0.4501(5) -0.0659(4) 0.0665(15) Uani 1 d . .
C1D C 0.4006(3) 0.5405(5) -0.0480(4) 0.0665(16) Uani 1 d . .
C1E C 0.4686(3) 0.5599(5) -0.0912(4) 0.0743(19) Uani 1 d . .
C1F C 0.4922(4) 0.4909(8) -0.1472(5) 0.093(3) Uani 1 d . .
H1F H 0.5365 0.5038 -0.1754 0.112 Uiso 1 calc . .
C1H C 0.4849(6) 0.3252(8) -0.2208(5) 0.117(3) Uani 1 d . .
H1H1 H 0.4821 0.281 -0.198 0.14 Uiso 1 calc . .
H1H2 H 0.5528 0.3507 -0.2156 0.14 Uiso 1 calc . .
C1L C 0.4715(12) 0.2130(15) -0.3713(7) 0.188(8) Uani 1 d . .
H1L1 H 0.5382 0.2475 -0.3588 0.282 Uiso 1 calc . .
H1L2 H 0.4375 0.1864 -0.4336 0.282 Uiso 1 calc . .
H1L3 H 0.4705 0.1654 -0.3542 0.282 Uiso 1 calc . .
C1M C 0.3217(9) 0.2285(10) -0.3370(6) 0.139(4) Uani 1 d . .
H1M1 H 0.2942 0.2708 -0.3014 0.208 Uiso 1 calc . .
H1M2 H 0.3173 0.1791 -0.322 0.208 Uiso 1 calc . .
H1M3 H 0.2859 0.2046 -0.3985 0.208 Uiso 1 calc . .
C2B C 0.3870(3) 0.6910(5) -0.2622(4) 0.0705(16) Uani 1 d . .
C2C C 0.3260(4) 0.7371(4) -0.2278(4) 0.0681(15) Uani 1 d . .
H2C H 0.2827 0.7505 -0.264 0.082 Uiso 1 calc . .
C2D C 0.3273(4) 0.7640(4) -0.1413(4) 0.0669(15) Uani 1 d . .
C2E C 0.3929(4) 0.7423(4) -0.0899(4) 0.0700(16) Uani 1 d . .
C2F C 0.4517(3) 0.6912(5) -0.1218(4) 0.0707(17) Uani 1 d . .
C2H C 0.3864(4) 0.6655(6) -0.3558(4) 0.0829(19) Uani 1 d . .
H2H1 H 0.3872 0.603 -0.3825 0.1 Uiso 1 calc A 1
H2H2 H 0.3244 0.6657 -0.3879 0.1 Uiso 1 calc A 1
C2Z C 0.5160(3) 0.6574(6) -0.0710(4) 0.085(2) Uani 1 d . .
H2Z1 H 0.577 0.6623 -0.0851 0.102 Uiso 1 calc . .
H2Z2 H 0.532 0.6965 -0.008 0.102 Uiso 1 calc . .
C3A C -0.0150(4) 0.6816(3) -0.2174(4) 0.0544(12) Uani 1 d . .
C3B C 0.0801(4) 0.7390(3) -0.1950(4) 0.0572(13) Uani 1 d . .
H3B H 0.0917 0.7711 -0.2268 0.069 Uiso 1 calc . .
C3C C 0.1559(4) 0.7496(3) -0.1290(4) 0.0597(14) Uani 1 d . .
C3D C 0.1384(4) 0.7014(3) -0.0794(3) 0.0518(11) Uani 1 d . .
C3E C 0.0450(3) 0.6422(3) -0.1012(3) 0.0493(11) Uani 1 d . .
C3F C -0.0293(3) 0.6331(3) -0.1694(4) 0.0511(12) Uani 1 d . .
H3F H -0.0915 0.593 -0.1843 0.061 Uiso 1 calc . .
C3H C -0.0974(4) 0.6723(4) -0.2891(4) 0.0625(14) Uani 1 d . .
H3H1 H -0.0825 0.7269 -0.2968 0.075 Uiso 1 calc . .
H3H2 H -0.1563 0.6673 -0.2717 0.075 Uiso 1 calc . .
C3AA C 0.4470(3) 0.6659(5) -0.2112(4) 0.0778(19) Uani 1 d . .
H3AA H 0.4853 0.6317 -0.2358 0.093 Uiso 1 calc . .
C3L C -0.0324(5) 0.5954(5) -0.4093(5) 0.083(2) Uani 1 d . .
H3L1 H -0.0116 0.6529 -0.4101 0.125 Uiso 1 calc . .
H3L2 H -0.0514 0.5464 -0.4684 0.125 Uiso 1 calc . .
H3L3 H 0.0207 0.5898 -0.3716 0.125 Uiso 1 calc . .
C3M C -0.2089(5) 0.5754(5) -0.4426(5) 0.0792(17) Uani 1 d . .
H3M1 H -0.2643 0.5598 -0.4239 0.119 Uiso 1 calc . .
H3M2 H -0.216 0.5264 -0.4988 0.119 Uiso 1 calc . .
H3M3 H -0.2054 0.6302 -0.4484 0.119 Uiso 1 calc . .
C3Z C 0.2599(4) 0.8139(4) -0.1040(5) 0.0758(17) Uani 1 d . .
H3Z1 H 0.256 0.8583 -0.1256 0.091 Uiso 1 calc . .
H3Z2 H 0.2877 0.8469 -0.0399 0.091 Uiso 1 calc . .
C4A C 0.0301(3) 0.3484(3) -0.1896(3) 0.0449(10) Uani 1 d . .
C4B C 0.0014(3) 0.4264(3) -0.1557(3) 0.0444(10) Uani 1 d . .
H4B H -0.0589 0.4256 -0.186 0.053 Uiso 1 calc . .
C4D C 0.0597(3) 0.5046(3) -0.0787(3) 0.0472(11) Uani 1 d . .
C4DA C 0.1489(3) 0.5029(3) -0.0336(3) 0.0498(10) Uiso 1 d . .
C4E C 0.1811(3) 0.4277(4) -0.0663(3) 0.0539(12) Uani 1 d . .
C4H C -0.0327(4) 0.2669(3) -0.2731(4) 0.0551(12) Uani 1 d . .
H4H1 H 0.0091 0.2367 -0.3023 0.066 Uiso 1 calc . .
H4H2 H -0.0677 0.2867 -0.3118 0.066 Uiso 1 calc . .
C4L C -0.0702(9) 0.1745(6) -0.1937(7) 0.132(4) Uani 1 d . .
H4L1 H -0.0309 0.1359 -0.2121 0.197 Uiso 1 calc . .
H4L2 H -0.125 0.1423 -0.1837 0.197 Uiso 1 calc . .
H4L3 H -0.0311 0.2289 -0.1399 0.197 Uiso 1 calc . .
C4M C -0.1654(8) 0.1224(5) -0.3488(6) 0.113(3) Uani 1 d . .
H4M1 H -0.1238 0.0931 -0.3778 0.17 Uiso 1 calc . .
H4M2 H -0.2001 0.1445 -0.3845 0.17 Uiso 1 calc . .
H4M3 H -0.2117 0.0792 -0.3409 0.17 Uiso 1 calc . .
C4Z C 0.0269(4) 0.5883(4) -0.0492(4) 0.0552(12) Uani 1 d . .
H4Z1 H 0.0618 0.6283 0.0133 0.066 Uiso 1 calc . .
H4Z2 H -0.0426 0.5695 -0.0563 0.066 Uiso 1 calc . .
C5A C 0.1415(3) 0.4334(3) -0.3201(3) 0.0477(11) Uani 1 d . .
C5B C 0.0440(3) 0.4300(3) -0.3406(3) 0.0416(10) Uani 1 d . .
H5B H 0.0263 0.4775 -0.3035 0.05 Uiso 1 calc . .
C5C C -0.0274(3) 0.3582(3) -0.4145(3) 0.0420(10) Uani 1 d . .
C5D C -0.0023(4) 0.2865(3) -0.4721(3) 0.0507(11) Uani 1 d . .
C5E C 0.0945(4) 0.2889(4) -0.4526(3) 0.0557(13) Uani 1 d . .
H5E H 0.1125 0.2417 -0.4899 0.067 Uiso 1 calc . .
C5F C 0.1634(4) 0.3605(4) -0.3787(4) 0.0577(13) Uani 1 d . .
H5F H 0.2281 0.3608 -0.3669 0.069 Uiso 1 calc . .
C5H C 0.2165(4) 0.5105(4) -0.2383(4) 0.0678(15) Uani 1 d . .
H5H1 H 0.2215 0.5667 -0.2415 0.102 Uiso 1 calc . .
H5H2 H 0.2789 0.5004 -0.2331 0.102 Uiso 1 calc . .
H5H3 H 0.1974 0.5141 -0.1875 0.102 Uiso 1 calc . .
C5I C -0.0789(6) 0.1272(5) -0.5804(5) 0.0811(17) Uani 1 d . .
H5I1 H -0.1394 0.0903 -0.5805 0.097 Uiso 1 calc . .
H5I2 H -0.0244 0.1224 -0.5424 0.097 Uiso 1 calc . .
C6A C 0.1167(5) -0.0092(4) -0.8806(4) 0.0694(16) Uani 1 d . .
C6B C 0.1820(5) 0.0390(4) -0.7953(4) 0.0670(14) Uani 1 d . .
H6B H 0.2472 0.0411 -0.7861 0.08 Uiso 1 calc . .
C6C C 0.1524(4) 0.0849(3) -0.7224(4) 0.0592(13) Uani 1 d . .
C6D C 0.0558(4) 0.0826(3) -0.7373(4) 0.0613(13) Uani 1 d . .
C6E C -0.0093(5) 0.0366(4) -0.8220(4) 0.0736(15) Uani 1 d . .
H6E H -0.0739 0.0367 -0.8318 0.088 Uiso 1 calc . .
C6F C 0.0212(5) -0.0099(4) -0.8930(4) 0.0737(16) Uani 1 d . .
H6F H -0.0238 -0.0421 -0.9499 0.088 Uiso 1 calc . .
C6H C 0.1491(7) -0.0633(5) -0.9569(5) 0.097(2) Uani 1 d . .
H6H1 H 0.0933 -0.1124 -1.0032 0.145 Uiso 1 calc . .
H6H2 H 0.1966 -0.0879 -0.9369 0.145 Uiso 1 calc . .
H6H3 H 0.1779 -0.024 -0.9792 0.145 Uiso 1 calc . .
C6I C -0.0729(4) 0.0919(4) -0.6718(4) 0.0699(15) Uani 1 d . .
H6I1 H -0.0929 0.0256 -0.7004 0.084 Uiso 1 calc . .
H6I2 H -0.1157 0.1106 -0.7065 0.084 Uiso 1 calc . .
C28 C 0.2819(3) 0.4281(5) -0.0223(4) 0.0654(14) Uani 1 d . .
H28A H 0.3048 0.4729 0.0397 0.079 Uiso 1 calc . .
H28B H 0.2766 0.3685 -0.0253 0.079 Uiso 1 calc . .
N1I N 0.4224(6) 0.2744(8) -0.3208(4) 0.135(3) Uani 1 d . .
H1I H 0.4234 0.321 -0.3411 0.162 Uiso 1 calc . .
N3I N -0.1167(3) 0.5909(3) -0.3753(3) 0.0609(11) Uani 1 d . .
H3I H -0.1273 0.5375 -0.3644 0.073 Uiso 1 calc . .
N4I N -0.1056(5) 0.1991(3) -0.2624(4) 0.0874(17) Uani 1 d . .
H4I H -0.1514 0.2309 -0.2421 0.105 Uiso 1 calc . .
O1G O 0.3821(2) 0.6120(3) 0.0103(3) 0.0684(11) Uani 1 d . .
H1G H 0.3355 0.593 0.0246 0.103 Uiso 1 calc . .
O2G O 0.3978(3) 0.7744(4) -0.0005(3) 0.0937(15) Uani 1 d . .
H2G H 0.4389 0.759 0.0245 0.14 Uiso 1 calc . .
O3G O 0.2092(3) 0.7113(3) -0.0092(3) 0.0670(10) Uani 1 d . .
H3G H 0.2591 0.7522 0.0021 0.101 Uiso 1 calc . .
O4 O -0.0761(3) 0.2200(3) -0.5466(3) 0.0798(12) Uani 1 d . .
O4G O 0.2091(3) 0.5744(3) 0.0449(3) 0.0798(12) Uani 1 d . .
H4G H 0.1861 0.6165 0.0577 0.12 Uiso 1 calc . .
O5M O -0.2092(3) 0.2710(3) -0.4441(3) 0.0750(11) Uani 1 d . .
O5N O -0.1748(3) 0.3666(4) -0.5170(3) 0.0839(13) Uani 1 d . .
O5O O -0.1512(2) 0.4342(2) -0.3603(2) 0.0547(8) Uani 1 d . .
O6G O 0.0280(3) 0.1298(3) -0.6647(3) 0.0685(10) Uani 1 d . .
O6M O 0.2527(3) 0.2364(3) -0.5831(3) 0.0730(11) Uani 1 d . .
O6N O 0.1899(4) 0.1043(3) -0.5614(3) 0.0845(12) Uani 1 d . .
O6O O 0.3214(4) 0.1144(4) -0.6243(4) 0.1010(15) Uani 1 d . .
C4F C 0.1209(3) 0.3513(4) -0.1447(3) 0.0523(12) Uani 1 d . .
H4F H 0.1421 0.301 -0.1676 0.063 Uiso 1 calc . .
O4W O 0.6418(8) 0.7242(8) -0.3006(8) 0.093(3) Uiso 0.45 d B 1
N2IA N 0.4592(13) 0.7171(12) -0.3699(13) 0.075(6) Uiso 0.45 d C 1
H2IA H 0.5183 0.7059 -0.345 0.09 Uiso 0.45 calc C 1
C2LA C 0.436(3) 0.661(3) -0.481(2) 0.153(10) Uiso 0.45 d C 1
H2L1 H 0.4947 0.6801 -0.4952 0.229 Uiso 0.45 calc C 1
H2L2 H 0.3845 0.6754 -0.5106 0.229 Uiso 0.45 calc C 1
H2L3 H 0.4175 0.5964 -0.5008 0.229 Uiso 0.45 calc C 1
C2MA C 0.4843(13) 0.8424(13) -0.3011(13) 0.093(4) Uiso 0.45 d C 1
H2M1 H 0.4252 0.8571 -0.3136 0.139 Uiso 0.45 calc C 1
H2M2 H 0.5339 0.8764 -0.315 0.139 Uiso 0.45 calc C 1
H2M3 H 0.5068 0.8579 -0.2394 0.139 Uiso 0.45 calc C 1
O3W O 0.5136(14) 0.9306(13) -0.2085(14) 0.174(6) Uani 0.55 d D 2
N2IB N 0.4669(7) 0.7533(9) -0.3531(7) 0.059(3) Uani 0.55 d C 2
H2IB H 0.4566 0.8118 -0.3211 0.07 Uiso 0.55 calc C 2
C2LB C 0.4526(6) 0.7268(8) -0.4509(6) 0.053(2) Uani 0.55 d C 2
H2L4 H 0.392 0.733 -0.4766 0.079 Uiso 0.55 calc C 2
H2L5 H 0.4508 0.6645 -0.4815 0.079 Uiso 0.55 calc C 2
H2L6 H 0.5061 0.7662 -0.4559 0.079 Uiso 0.55 calc C 2
C2MB C 0.5673(9) 0.7531(13) -0.3151(11) 0.102(4) Uani 0.55 d C 2
H2M4 H 0.5705 0.6922 -0.3429 0.153 Uiso 0.55 calc C 2
H2M5 H 0.5814 0.7737 -0.2525 0.153 Uiso 0.55 calc C 2
H2M6 H 0.6146 0.7933 -0.3253 0.153 Uiso 0.55 calc C 2
S5L S -0.15057(8) 0.35582(9) -0.43750(9) 0.0552(4) Uani 1 d . .
S6L S 0.23553(11) 0.13925(10) -0.61399(11) 0.0692(5) Uani 1 d . .
C7A C 0.219(3) 1.188(3) -0.001(2) 0.052(7) Uani 0.5 d E 1
C7B C 0.2349(16) 1.1600(19) -0.0786(15) 0.047(5) Uani 0.5 d E 1
H7B H 0.1992 1.1707 -0.1219 0.056 Uiso 0.5 calc E 1
C7C C 0.2976(14) 1.1190(14) -0.0962(14) 0.048(4) Uani 0.5 d E 1
C7D C 0.3461(14) 1.0955(12) -0.0359(16) 0.039(5) Uani 0.5 d E 1
C7E C 0.330(2) 1.121(2) 0.045(2) 0.057(7) Uani 0.5 d E 1
H7E H 0.3637 1.1066 0.0863 0.068 Uiso 0.5 calc E 1
C7F C 0.264(2) 1.167(3) 0.0631(15) 0.056(6) Uani 0.5 d E 1
H7F H 0.2498 1.1833 0.1163 0.068 Uiso 0.5 calc E 1
O7G O 0.4099(7) 1.0462(7) -0.0614(7) 0.046(2) Uani 0.5 d E 1
C7H C 0.1464(14) 1.2380(13) 0.0203(12) 0.053(4) Uani 0.5 d E 1
H7H1 H 0.1447 1.2509 0.0791 0.08 Uiso 0.5 calc E 1
H7H2 H 0.0823 1.2006 -0.0216 0.08 Uiso 0.5 calc E 1
H7H3 H 0.1659 1.2942 0.017 0.08 Uiso 0.5 calc E 1
C7I C 0.4645(11) 1.0243(10) 0.0039(14) 0.048(4) Uani 0.5 d E 1
H7I1 H 0.4984 1.0826 0.0564 0.058 Uiso 0.5 calc E 1
H7I2 H 0.4147 0.9912 0.019 0.058 Uiso 0.5 calc E 1
S7L S 0.3281(5) 1.1003(4) -0.1951(5) 0.0907(16) Uani 0.5 d E 1
O7M O 0.4172(10) 1.1516(13) -0.1785(12) 0.121(5) Uani 0.5 d E 1
O7N O 0.3130(8) 1.0020(10) -0.2440(8) 0.095(3) Uani 0.5 d E 1
O7O O 0.266(2) 1.130(2) -0.236(2) 0.147(10) Uani 0.5 d E 1
C7AA C 0.223(3) 1.193(3) 0.030(3) 0.059(10) Uani 0.5 d F 2
C7BA C 0.242(2) 1.162(2) -0.0481(19) 0.066(7) Uani 0.5 d F 2
H7BA H 0.2094 1.174 -0.0916 0.079 Uiso 0.5 calc F 2
C7CA C 0.3118(14) 1.1087(12) -0.0692(15) 0.046(4) Uani 0.5 d F 2
C7DA C 0.3599(15) 1.0922(13) -0.0023(17) 0.043(4) Uani 0.5 d F 2
C7EA C 0.344(2) 1.124(2) 0.0767(18) 0.055(6) Uani 0.5 d F 2
H7EA H 0.3769 1.1119 0.1204 0.066 Uiso 0.5 calc F 2
C7FA C 0.278(2) 1.174(2) 0.0956(17) 0.063(7) Uani 0.5 d F 2
H7FA H 0.2707 1.1965 0.1516 0.076 Uiso 0.5 calc F 2
O7GA O 0.4251(10) 1.0461(8) -0.0215(9) 0.051(3) Uani 0.5 d F 2
C7HA C 0.155(3) 1.254(2) 0.0542(18) 0.101(10) Uani 0.5 d F 2
H7H4 H 0.1561 1.2706 0.1143 0.152 Uiso 0.5 calc F 2
H7H5 H 0.0891 1.2197 0.015 0.152 Uiso 0.5 calc F 2
H7H6 H 0.1788 1.3076 0.0481 0.152 Uiso 0.5 calc F 2
C7IA C 0.4776(11) 1.0282(10) 0.0452(11) 0.050(4) Uani 0.5 d F 2
H7I3 H 0.4375 0.9879 0.0616 0.06 Uiso 0.5 calc F 2
H7I4 H 0.5259 1.0814 0.0964 0.06 Uiso 0.5 calc F 2
S7LA S 0.3337(4) 1.0709(3) -0.1734(3) 0.0785(12) Uani 0.5 d F 2
O7MA O 0.4419(7) 1.1309(10) -0.1492(7) 0.082(3) Uani 0.5 d F 2
O7NA O 0.3175(12) 0.9766(9) -0.2099(10) 0.111(4) Uani 0.5 d F 2
O7OA O 0.260(3) 1.0920(15) -0.230(2) 0.153(12) Uani 0.5 d F 2
Cl1 Cl 0.32240(19) 0.4248(2) 0.2525(2) 0.0683(8) Uani 0.5 d G 1
Cl2 Cl 0.3850(10) 0.4807(15) 0.3192(9) 0.200(7) Uani 0.3 d H 2
Cl3 Cl 0.4479(5) 0.4895(4) 0.3927(5) 0.0605(17) Uani 0.2 d I 3
O1W O 0.6128(5) 0.6376(6) 0.4145(4) 0.132(2) Uani 1 d . .
O2W O 0.681(2) 0.1534(18) 0.3683(18) 0.326(10) Uani 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
C1A C1F 1.391(13) . ?
C1A C1B 1.405(10) . ?
C1A C1H 1.508(13) . ?
C1B C1C 1.384(9) . ?
C1C C1D 1.403(9) . ?
C1C C28 1.511(7) . ?
C1D O1G 1.349(8) . ?
C1D C1E 1.424(7) . ?
C1E C1F 1.346(12) . ?
C1E C2Z 1.506(11) . ?
C1H N1I 1.560(10) . ?
C1L N1I 1.483(13) . ?
C1M N1I 1.431(16) . ?
C2B C3AA 1.373(9) . ?
C2B C2C 1.378(9) . ?
C2B C2H 1.503(8) . ?
C2C C2D 1.379(8) . ?
C2D C2E 1.387(9) . ?
C2D C3Z 1.508(9) . ?
C2E C2F 1.385(10) . ?
C2E O2G 1.405(7) . ?
C2F C3AA 1.418(8) . ?
C2F C2Z 1.514(9) . ?
C2H N2IA 1.358(19) . ?
C2H N2IB 1.667(11) . ?
C3A C3F 1.397(6) . ?
C3A C3B 1.397(7) . ?
C3A C3H 1.485(8) . ?
C3B C3C 1.351(8) . ?
C3C C3D 1.425(7) . ?
C3C C3Z 1.537(7) . ?
C3D O3G 1.361(6) . ?
C3D C3E 1.392(6) . ?
C3E C3F 1.373(7) . ?
C3E C4Z 1.537(6) . ?
C3H N3I 1.491(8) . ?
C3L N3I 1.476(7) . ?
C3M N3I 1.498(8) . ?
C4A C4F 1.384(6) . ?
C4A C4B 1.401(6) . ?
C4A C4H 1.476(7) . ?
C4B C4D 1.383(7) . ?
C4D C4DA 1.399(7) . ?
C4D C4Z 1.514(7) . ?
C4DA O4G 1.359(6) . ?
C4DA C4E 1.390(7) . ?
C4E C4F 1.390(7) . ?
C4E C28 1.523(7) . ?
C4H N4I 1.491(7) . ?
C4L N4I 1.450(9) . ?
C4M N4I 1.463(10) . ?
C5A C5B 1.389(6) . ?
C5A C5F 1.395(7) . ?
C5A C5H 1.488(8) . ?
C5B C5C 1.377(7) . ?
C5C C5D 1.401(6) . ?
C5C S5L 1.762(4) . ?
C5D O4 1.369(7) . ?
C5D C5E 1.382(7) . ?
C5E C5F 1.363(8) . ?
C5I O4 1.423(8) . ?
C5I C6I 1.482(9) . ?
C6A C6F 1.374(10) . ?
C6A C6B 1.384(9) . ?
C6A C6H 1.509(9) . ?
C6B C6C 1.402(8) . ?
C6C C6D 1.380(8) . ?
C6C S6L 1.761(6) . ?
C6D C6E 1.376(9) . ?
C6D O6G 1.388(6) . ?
C6E C6F 1.389(9) . ?
C6I O6G 1.445(7) . ?
O5M S5L 1.453(4) . ?
O5N S5L 1.447(4) . ?
O5O S5L 1.461(4) . ?
O6M S6L 1.450(4) . ?
O6N S6L 1.463(5) . ?
O6O S6L 1.432(5) . ?
N2IA C2LA 1.70(4) . ?
N2IA C2MA 1.87(3) . ?
N2IB C2MB 1.493(17) . ?
N2IB C2LB 1.528(12) . ?
C7A C7B 1.33(3) . ?
C7A C7F 1.38(4) . ?
C7A C7H 1.51(5) . ?
C7B C7C 1.28(4) . ?
C7C C7D 1.38(2) . ?
C7C S7L 1.78(2) . ?
C7D C7E 1.37(4) . ?
C7D O7G 1.40(2) . ?
C7E C7F 1.38(6) . ?
O7G C7I 1.471(19) . ?
C7I C7I 1.45(4) 2_675 ?
S7L O7M 1.310(16) . ?
S7L O7O 1.35(4) . ?
S7L O7N 1.470(16) . ?
C7AA C7BA 1.36(3) . ?
C7AA C7FA 1.44(4) . ?
C7AA C7HA 1.57(6) . ?
C7BA C7CA 1.50(5) . ?
C7CA C7DA 1.39(2) . ?
C7CA S7LA 1.78(2) . ?
C7DA C7EA 1.35(4) . ?
C7DA O7GA 1.37(3) . ?
C7EA C7FA 1.42(5) . ?
O7GA C7IA 1.430(17) . ?
C7IA C7IA 1.81(3) 2_675 ?
S7LA O7NA 1.400(14) . ?
S7LA O7OA 1.51(5) . ?
S7LA O7MA 1.563(13) . ?

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
C1F C1A C1B 118.8(8) . . ?
C1F C1A C1H 121.7(8) . . ?
C1B C1A C1H 119.4(10) . . ?
C1A C1B C1C 121.1(8) . . ?
C1B C1C C1D 118.5(5) . . ?
C1B C1C C28 120.5(6) . . ?
C1D C1C C28 121.0(6) . . ?
O1G C1D C1C 122.3(5) . . ?
O1G C1D C1E 117.5(6) . . ?
C1C C1D C1E 120.3(7) . . ?
C1F C1E C1D 119.3(7) . . ?
C1F C1E C2Z 121.1(6) . . ?
C1D C1E C2Z 119.6(7) . . ?
C1E C1F C1A 121.9(6) . . ?
C1A C1H N1I 114.1(5) . . ?
C3AA C2B C2C 119.7(5) . . ?
C3AA C2B C2H 119.7(6) . . ?
C2C C2B C2H 120.6(6) . . ?
C2D C2C C2B 121.8(6) . . ?
C2C C2D C2E 117.1(6) . . ?
C2C C2D C3Z 121.7(6) . . ?
C2E C2D C3Z 121.2(5) . . ?
C2F C2E C2D 123.9(5) . . ?
C2F C2E O2G 119.4(6) . . ?
C2D C2E O2G 116.7(6) . . ?
C2E C2F C3AA 116.1(6) . . ?
C2E C2F C2Z 125.7(5) . . ?
C3AA C2F C2Z 118.2(6) . . ?
N2IA C2H C2B 118.7(9) . . ?
C2B C2H N2IB 107.2(6) . . ?
C1E C2Z C2F 113.3(4) . . ?
C3F C3A C3B 117.1(5) . . ?
C3F C3A C3H 121.2(4) . . ?
C3B C3A C3H 121.6(4) . . ?
C3C C3B C3A 122.6(4) . . ?
C3B C3C C3D 119.0(4) . . ?
C3B C3C C3Z 122.3(5) . . ?
C3D C3C C3Z 118.7(5) . . ?
O3G C3D C3E 117.1(4) . . ?
O3G C3D C3C 123.0(4) . . ?
C3E C3D C3C 119.8(5) . . ?
C3F C3E C3D 118.9(4) . . ?
C3F C3E C4Z 121.3(4) . . ?
C3D C3E C4Z 119.8(5) . . ?
C3E C3F C3A 122.5(4) . . ?
C3A C3H N3I 112.7(4) . . ?
C2B C3AA C2F 121.2(6) . . ?
C2D C3Z C3C 113.0(4) . . ?
C4F C4A C4B 118.2(4) . . ?
C4F C4A C4H 120.8(4) . . ?
C4B C4A C4H 121.0(4) . . ?
C4D C4B C4A 122.3(4) . . ?
C4B C4D C4DA 117.4(4) . . ?
C4B C4D C4Z 119.4(4) . . ?
C4DA C4D C4Z 123.1(4) . . ?
O4G C4DA C4E 116.1(4) . . ?
O4G C4DA C4D 122.0(4) . . ?
C4E C4DA C4D 121.9(4) . . ?
C4F C4E C4DA 118.6(4) . . ?
C4F C4E C28 118.8(5) . . ?
C4DA C4E C28 122.5(5) . . ?
C4A C4H N4I 114.7(4) . . ?
C4D C4Z C3E 113.2(3) . . ?
C5B C5A C5F 116.4(5) . . ?
C5B C5A C5H 120.6(4) . . ?
C5F C5A C5H 123.0(4) . . ?
C5C C5B C5A 121.9(4) . . ?
C5B C5C C5D 120.0(4) . . ?
C5B C5C S5L 120.4(3) . . ?
C5D C5C S5L 119.5(4) . . ?
O4 C5D C5E 124.3(4) . . ?
O4 C5D C5C 116.8(4) . . ?
C5E C5D C5C 118.9(5) . . ?
C5F C5E C5D 119.8(4) . . ?
C5E C5F C5A 123.1(4) . . ?
O4 C5I C6I 110.6(5) . . ?
C6F C6A C6B 118.2(5) . . ?
C6F C6A C6H 121.2(6) . . ?
C6B C6A C6H 120.5(7) . . ?
C6A C6B C6C 121.8(6) . . ?
C6D C6C C6B 118.4(5) . . ?
C6D C6C S6L 121.0(4) . . ?
C6B C6C S6L 120.5(5) . . ?
C6E C6D C6C 120.4(5) . . ?
C6E C6D O6G 121.8(5) . . ?
C6C C6D O6G 117.8(5) . . ?
C6D C6E C6F 120.1(6) . . ?
C6A C6F C6E 121.0(6) . . ?
O6G C6I C5I 107.1(5) . . ?
C1C C28 C4E 112.1(4) . . ?
C1M N1I C1L 113.0(12) . . ?
C1M N1I C1H 113.7(7) . . ?
C1L N1I C1H 108.8(6) . . ?
C3L N3I C3H 112.7(5) . . ?
C3L N3I C3M 111.6(5) . . ?
C3H N3I C3M 111.4(4) . . ?
C4L N4I C4M 115.4(6) . . ?
C4L N4I C4H 117.1(6) . . ?
C4M N4I C4H 110.4(6) . . ?
C5D O4 C5I 120.2(5) . . ?
C6D O6G C6I 115.4(4) . . ?
C4E C4F C4A 121.5(5) . . ?
C2H N2IA C2LA 103.7(17) . . ?
C2H N2IA C2MA 112.0(13) . . ?
C2LA N2IA C2MA 126.6(16) . . ?
C2MB N2IB C2LB 106.5(9) . . ?
C2MB N2IB C2H 107.6(9) . . ?
C2LB N2IB C2H 103.7(8) . . ?
O5N S5L O5M 115.2(3) . . ?
O5N S5L O5O 111.7(2) . . ?
O5M S5L O5O 110.4(2) . . ?
O5N S5L C5C 106.8(2) . . ?
O5M S5L C5C 107.5(2) . . ?
O5O S5L C5C 104.5(2) . . ?
O6O S6L O6M 112.4(3) . . ?
O6O S6L O6N 112.7(3) . . ?
O6M S6L O6N 113.0(3) . . ?
O6O S6L C6C 104.6(3) . . ?
O6M S6L C6C 105.7(2) . . ?
O6N S6L C6C 107.5(3) . . ?
C7B C7A C7F 121(3) . . ?
C7B C7A C7H 122(3) . . ?
C7F C7A C7H 116(3) . . ?
C7C C7B C7A 123(3) . . ?
C7B C7C C7D 120(2) . . ?
C7B C7C S7L 119.2(15) . . ?
C7D C7C S7L 120.7(17) . . ?
C7E C7D C7C 120(2) . . ?
C7E C7D O7G 123(2) . . ?
C7C C7D O7G 117(2) . . ?
C7D C7E C7F 119.2(19) . . ?
C7A C7F C7E 117(3) . . ?
C7D O7G C7I 117.2(14) . . ?
C7I C7I O7G 129(2) 2_675 . ?
O7M S7L O7O 106.8(13) . . ?
O7M S7L O7N 113.0(10) . . ?
O7O S7L O7N 114.1(16) . . ?
O7M S7L C7C 112.1(11) . . ?
O7O S7L C7C 103.4(13) . . ?
O7N S7L C7C 107.2(9) . . ?
C7BA C7AA C7FA 115(3) . . ?
C7BA C7AA C7HA 124(3) . . ?
C7FA C7AA C7HA 121(3) . . ?
C7AA C7BA C7CA 125(3) . . ?
C7DA C7CA C7BA 116.3(19) . . ?
C7DA C7CA S7LA 121.8(17) . . ?
C7BA C7CA S7LA 121.9(18) . . ?
C7EA C7DA O7GA 124(2) . . ?
C7EA C7DA C7CA 120.5(19) . . ?
O7GA C7DA C7CA 116(2) . . ?
C7DA C7EA C7FA 122.2(19) . . ?
C7EA C7FA C7AA 122(3) . . ?
C7DA O7GA C7IA 118.3(16) . . ?
O7GA C7IA C7IA 79.2(13) . 2_675 ?
O7NA S7LA O7OA 110.7(10) . . ?
O7NA S7LA O7MA 115.1(9) . . ?
O7OA S7LA O7MA 113.2(12) . . ?
O7NA S7LA C7CA 108.7(10) . . ?
O7OA S7LA C7CA 105.2(13) . . ?
O7MA S7LA C7CA 103.2(7) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 83 28 ' '
2 0.500 1.000 0.500 375 85 ' '

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1002190'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bsc2_2



_vrf_PLAT029_bsc2_2              
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.930      
RESPONSE: the synchrotron radiation was used for data collection 
because of the small crystal dimensions and the high content of disordered
solvent molecules. Due to the small size and bad quality of crystals, 
several reflections are missing at higher theta values.
For this reason also the cryo-cooling technique was 
required in order to gain good diffraction intensity. 
;

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C112 H142 Cl4 N8 O44 S4'
_chemical_formula_weight         2574.37

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4765(2)
_cell_length_b                   18.1323(3)
_cell_length_c                   23.59340(10)
_cell_angle_alpha                100.475(4)
_cell_angle_beta                 98.972(3)
_cell_angle_gamma                98.560(10)
_cell_volume                     6323.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

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

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             2708
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.995

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_source         synchrotron

_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.93
_diffrn_measured_fraction_theta_max 0.93
_diffrn_reflns_Laue_measured_fraction_full 0.93
_diffrn_reflns_Laue_measured_fraction_max 0.93
_diffrn_reflns_point_group_measured_fraction_full 0.93
_diffrn_reflns_point_group_measured_fraction_max 0.93
_reflns_number_total             21692
_reflns_number_gt                20318
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0917P)²+25.6383P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_number_reflns         21692
_refine_ls_number_parameters     1681
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.2235
_refine_ls_wR_factor_gt          0.2211
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.88
_refine_diff_density_rms         0.101

#----------------------------------------------------------------------------#
#                   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 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1208 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1456 0.155 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C -0.3746(3) 1.3356(2) 0.54528(15) 0.0179(7) Uani 1 d . .
C1B C -0.2999(2) 1.3432(2) 0.51966(15) 0.0168(7) Uani 1 d . .
H1B H -0.2703 1.3012 0.512 0.02 Uiso 1 calc . .
C1C C -0.2677(2) 1.4116(2) 0.50502(14) 0.0148(7) Uani 1 d . .
C1D C -0.3123(2) 1.4734(2) 0.51735(14) 0.0161(7) Uani 1 d . .
C1E C -0.3855(2) 1.4681(2) 0.54524(15) 0.0176(7) Uani 1 d . .
C1F C -0.4162(3) 1.3980(2) 0.55788(15) 0.0192(8) Uani 1 d . .
H1F H -0.4672 1.3925 0.5757 0.023 Uiso 1 calc . .
C1I C -0.5216(3) 1.2376(3) 0.4634(2) 0.0449(13) Uani 1 d . .
H1I1 H -0.5519 1.1983 0.4289 0.067 Uiso 1 calc . .
H1I2 H -0.488 1.2799 0.4508 0.067 Uiso 1 calc . .
H1I3 H -0.5658 1.2564 0.485 0.067 Uiso 1 calc . .
C1L C -0.5070(4) 1.1337(3) 0.5164(3) 0.0571(18) Uani 1 d . .
H1L1 H -0.5561 1.1461 0.5358 0.086 Uiso 1 calc . .
H1L2 H -0.4653 1.1135 0.5425 0.086 Uiso 1 calc . .
H1L3 H -0.5306 1.0953 0.4801 0.086 Uiso 1 calc . .
C1M C -0.4132(3) 1.2606(2) 0.55778(17) 0.0259(9) Uani 1 d . .
H1M1 H -0.4563 1.2689 0.5842 0.031 Uiso 1 calc . .
H1M2 H -0.3651 1.2392 0.5782 0.031 Uiso 1 calc . .
C1Z C -0.4305(3) 1.5349(2) 0.56437(16) 0.0219(8) Uani 1 d . .
H1Z1 H -0.4197 1.5731 0.5399 0.026 Uiso 1 calc . .
H1Z2 H -0.4955 1.5168 0.5582 0.026 Uiso 1 calc . .
C2A C -0.4011(3) 1.57988(19) 0.73156(16) 0.0170(7) Uani 1 d . .
C2B C -0.3243(3) 1.63614(19) 0.74596(15) 0.0158(7) Uani 1 d . .
H2B H -0.2993 1.657 0.7861 0.019 Uiso 1 calc . .
C2C C -0.2835(2) 1.66240(19) 0.70300(15) 0.0158(7) Uani 1 d . .
C2D C -0.3197(2) 1.62959(19) 0.64425(15) 0.0161(7) Uani 1 d . .
C2E C -0.3959(2) 1.5722(2) 0.62847(15) 0.0168(7) Uani 1 d . .
C2F C -0.4361(3) 1.5484(2) 0.67231(16) 0.0188(8) Uani 1 d . .
H2F H -0.4882 1.5101 0.6619 0.023 Uiso 1 calc . .
C2I C -0.4833(3) 1.4585(2) 0.8366(2) 0.0319(10) Uani 1 d . .
H2I1 H -0.4804 1.4057 0.8394 0.048 Uiso 1 calc . .
H2I2 H -0.5454 1.4632 0.8244 0.048 Uiso 1 calc . .
H2I3 H -0.4587 1.4924 0.8749 0.048 Uiso 1 calc . .
C2L C -0.3341(3) 1.4830(2) 0.81362(19) 0.0291(9) Uani 1 d . .
H2L1 H -0.3005 1.4929 0.783 0.044 Uiso 1 calc . .
H2L2 H -0.3256 1.4339 0.8233 0.044 Uiso 1 calc . .
H2L3 H -0.3127 1.5237 0.8487 0.044 Uiso 1 calc . .
C2M C -0.4479(3) 1.5565(2) 0.77861(17) 0.0208(8) Uani 1 d . .
H2M1 H -0.5128 1.5529 0.766 0.025 Uiso 1 calc . .
H2M2 H -0.4282 1.5965 0.8149 0.025 Uiso 1 calc . .
C2Z C -0.1991(2) 1.72279(19) 0.72082(15) 0.0165(7) Uani 1 d . .
H2Z1 H -0.1968 1.7544 0.6908 0.02 Uiso 1 calc . .
H2Z2 H -0.2005 1.7566 0.7586 0.02 Uiso 1 calc . .
C3A C -0.0125(2) 1.6330(2) 0.78744(15) 0.0176(8) Uani 1 d . .
C3B C 0.0289(2) 1.6134(2) 0.73979(16) 0.0191(8) Uani 1 d . .
H3B H 0.0778 1.5876 0.7442 0.023 Uiso 1 calc . .
C3C C -0.0006(2) 1.6312(2) 0.68574(16) 0.0177(7) Uani 1 d . .
C3D C -0.0730(2) 1.66849(19) 0.68067(15) 0.0159(7) Uani 1 d . .
C3E C -0.1165(2) 1.68715(19) 0.72725(15) 0.0160(7) Uani 1 d . .
C3F C -0.0849(3) 1.66920(19) 0.78072(15) 0.0182(8) Uani 1 d . .
H3F H -0.1135 1.682 0.813 0.022 Uiso 1 calc . .
C3I C -0.0985(4) 1.5071(3) 0.8376(2) 0.0465(14) Uani 1 d . .
H3I1 H -0.1097 1.4547 0.8435 0.07 Uiso 1 calc . .
H3I2 H -0.1216 1.5078 0.7966 0.07 Uiso 1 calc . .
H3I3 H -0.1284 1.5391 0.8634 0.07 Uiso 1 calc . .
C3L C 0.0373(5) 1.5270(3) 0.9120(2) 0.0605(19) Uani 1 d . .
H3L1 H 0.0114 1.5574 0.9415 0.091 Uiso 1 calc . .
H3L2 H 0.1019 1.544 0.9198 0.091 Uiso 1 calc . .
H3L3 H 0.0237 1.4731 0.9139 0.091 Uiso 1 calc . .
C3M C 0.0218(3) 1.6186(2) 0.84729(17) 0.0250(9) Uani 1 d . .
H3M1 H 0.0874 1.6343 0.8565 0.03 Uiso 1 calc . .
H3M2 H -0.0029 1.6507 0.877 0.03 Uiso 1 calc . .
C3Z C 0.0468(2) 1.6097(2) 0.63470(16) 0.0208(8) Uani 1 d . .
H3Z1 H 0.0403 1.6461 0.6084 0.025 Uiso 1 calc . .
H3Z2 H 0.1111 1.6146 0.6503 0.025 Uiso 1 calc . .
C4A C 0.0206(3) 1.3948(2) 0.57993(17) 0.0277(9) Uani 1 d . .
C4B C -0.0568(3) 1.3795(2) 0.53795(16) 0.0210(8) Uani 1 d . .
H4B H -0.0807 1.3284 0.5181 0.025 Uiso 1 calc . .
C4C C -0.1003(2) 1.4380(2) 0.52430(14) 0.0147(7) Uani 1 d . .
C4D C -0.0647(2) 1.5123(2) 0.55503(15) 0.0154(7) Uani 1 d . .
C4E C 0.0115(2) 1.5289(2) 0.59899(15) 0.0170(7) Uani 1 d . .
C4F C 0.0527(3) 1.4696(2) 0.61010(16) 0.0226(8) Uani 1 d . .
H4F H 0.1051 1.4801 0.6395 0.027 Uiso 1 calc . .
C4I C 0.0890(5) 1.2018(3) 0.5853(3) 0.0602(18) Uani 1 d . .
H4I1 H 0.154 1.2165 0.5938 0.09 Uiso 1 calc . .
H4I2 H 0.0716 1.1517 0.5586 0.09 Uiso 1 calc . .
H4I3 H 0.0674 1.1994 0.6219 0.09 Uiso 1 calc . .
C4L C 0.0692(5) 1.2573(4) 0.4981(3) 0.0602(18) Uani 1 d . .
H4L1 H 0.0399 1.294 0.4802 0.09 Uiso 1 calc . .
H4L2 H 0.0473 1.2059 0.474 0.09 Uiso 1 calc . .
H4L3 H 0.1337 1.2705 0.5008 0.09 Uiso 1 calc . .
C4M C 0.0730(5) 1.3353(3) 0.5961(3) 0.062(2) Uani 1 d . .
H4M1 H 0.1368 1.3549 0.5976 0.075 Uiso 1 calc . .
H4M2 H 0.0662 1.3294 0.6361 0.075 Uiso 1 calc . .
C4Z C -0.1848(2) 1.4191(2) 0.47796(15) 0.0163(7) Uani 1 d . .
H4Z1 H -0.1855 1.4597 0.4551 0.02 Uiso 1 calc . .
H4Z2 H -0.1852 1.3706 0.4506 0.02 Uiso 1 calc . .
C5A C -0.2093(2) 1.40335(19) 0.68371(14) 0.0139(7) Uani 1 d . .
C5B C -0.2924(2) 1.3720(2) 0.69161(15) 0.0163(7) Uani 1 d . .
H5B H -0.3405 1.3982 0.6847 0.02 Uiso 1 calc . .
C5C C -0.3072(3) 1.3028(2) 0.70953(17) 0.0237(8) Uani 1 d . .
C5D C -0.2368(3) 1.2640(2) 0.71977(17) 0.0226(8) Uani 1 d . .
C5E C -0.1536(3) 1.2945(2) 0.71011(18) 0.0252(9) Uani 1 d . .
C5F C -0.1407(3) 1.3633(2) 0.69251(17) 0.0214(8) Uani 1 d . .
H5F H -0.0835 1.3835 0.6863 0.026 Uiso 1 calc . .
C5H C -0.1929(3) 1.4792(2) 0.66630(16) 0.0188(8) Uani 1 d . .
H5H1 H -0.2196 1.4735 0.6249 0.028 Uiso 1 calc . .
H5H2 H -0.1287 1.4977 0.6721 0.028 Uiso 1 calc . .
H5H3 H -0.2197 1.5159 0.6906 0.028 Uiso 1 calc . .
C5I C -0.3239(3) 1.1736(2) 0.75790(18) 0.0234(8) Uani 1 d . .
H5I1 H -0.372 1.1513 0.7235 0.028 Uiso 1 calc . .
H5I2 H -0.3412 1.2184 0.781 0.028 Uiso 1 calc . .
C6A C -0.3757(3) 0.8461(2) 0.82019(17) 0.0229(8) Uani 1 d . .
C6B C -0.3588(3) 0.8441(2) 0.76366(16) 0.0190(8) Uani 1 d . .
H6B H -0.3658 0.7963 0.7375 0.023 Uiso 1 calc . .
C6C C -0.3323(2) 0.9099(2) 0.74490(15) 0.0166(7) Uani 1 d . .
C6D C -0.3227(3) 0.9814(2) 0.78275(16) 0.0191(8) Uani 1 d . .
C6E C -0.3330(3) 0.9840(2) 0.84082(16) 0.0200(8) Uani 1 d . .
H6E H -0.3213 1.0314 0.8681 0.024 Uiso 1 calc . .
C6F C -0.3603(3) 0.9168(2) 0.85824(16) 0.0192(8) Uani 1 d . .
H6F H -0.3689 0.919 0.8975 0.023 Uiso 1 calc . .
C6H C -0.4106(5) 0.7744(3) 0.8393(2) 0.0533(17) Uani 1 d . .
H6H1 H -0.3626 0.7605 0.8652 0.08 Uiso 1 calc . .
H6H2 H -0.4327 0.733 0.8047 0.08 Uiso 1 calc . .
H6H3 H -0.4592 0.7831 0.8603 0.08 Uiso 1 calc . .
C6I C -0.3103(3) 1.1154(2) 0.79506(17) 0.0229(8) Uani 1 d . .
H6I1 H -0.2548 1.134 0.8246 0.028 Uiso 1 calc . .
H6I2 H -0.3604 1.1082 0.8161 0.028 Uiso 1 calc . .
C7A C 0.3841(3) 0.9144(2) 0.76028(17) 0.0195(8) Uani 1 d . .
C7B C 0.3069(3) 0.85938(19) 0.74873(16) 0.0179(7) Uani 1 d . .
H7B H 0.2791 0.8374 0.7092 0.021 Uiso 1 calc . .
C7C C 0.2699(3) 0.83621(19) 0.79420(17) 0.0178(7) Uani 1 d . .
C7D C 0.3120(3) 0.8694(2) 0.85199(16) 0.0178(7) Uani 1 d . .
C7E C 0.3887(3) 0.9257(2) 0.86493(16) 0.0188(8) Uani 1 d . .
C7F C 0.4237(3) 0.9474(2) 0.81842(17) 0.0201(8) Uani 1 d . .
H7F H 0.4757 0.9857 0.8264 0.024 Uiso 1 calc . .
C7I C 0.4548(3) 1.0312(2) 0.6496(2) 0.0321(10) Uani 1 d . .
H7I1 H 0.4344 0.9934 0.6127 0.048 Uiso 1 calc . .
H7I2 H 0.5184 1.0332 0.6633 0.048 Uiso 1 calc . .
H7I3 H 0.445 1.0815 0.6432 0.048 Uiso 1 calc . .
C7L C 0.3067(3) 1.0047(2) 0.67458(18) 0.0256(9) Uani 1 d . .
H7L1 H 0.2959 1.0535 0.6654 0.038 Uiso 1 calc . .
H7L2 H 0.275 0.9936 0.7058 0.038 Uiso 1 calc . .
H7L3 H 0.2853 0.964 0.6394 0.038 Uiso 1 calc . .
C7M C 0.4258(3) 0.9356(2) 0.71013(18) 0.0228(8) Uani 1 d . .
H7M1 H 0.4048 0.8937 0.6751 0.027 Uiso 1 calc . .
H7M2 H 0.4912 0.9408 0.7209 0.027 Uiso 1 calc . .
C7Z C 0.1841(3) 0.77790(19) 0.77962(17) 0.0196(8) Uani 1 d . .
H7Z1 H 0.1835 0.747 0.8101 0.023 Uiso 1 calc . .
H7Z2 H 0.1815 0.7431 0.7416 0.023 Uiso 1 calc . .
C8A C -0.0050(2) 0.8713(2) 0.71921(15) 0.0184(8) Uani 1 d . .
C8B C -0.0433(2) 0.8895(2) 0.76869(16) 0.0176(7) Uani 1 d . .
H8B H -0.0936 0.9138 0.7658 0.021 Uiso 1 calc . .
C8C C -0.0092(2) 0.87256(19) 0.82215(15) 0.0165(7) Uani 1 d . .
C8D C 0.0636(2) 0.83502(18) 0.82464(15) 0.0159(7) Uani 1 d . .
C8E C 0.1027(3) 0.81581(19) 0.77605(16) 0.0174(7) Uani 1 d . .
C8F C 0.0670(3) 0.8347(2) 0.72367(16) 0.0192(8) Uani 1 d . .
H8F H 0.093 0.822 0.6901 0.023 Uiso 1 calc . .
C8I C 0.0624(4) 1.0116(3) 0.6767(2) 0.0536(17) Uani 1 d . .
H8I1 H 0.0919 0.9898 0.6455 0.08 Uiso 1 calc . .
H8I2 H 0.0915 1.0032 0.7144 0.08 Uiso 1 calc . .
H8I3 H 0.0665 1.0664 0.6786 0.08 Uiso 1 calc . .
C8L C -0.0786(3) 0.9886(3) 0.60736(19) 0.0348(11) Uani 1 d . .
H8L1 H -0.0732 1.0437 0.61 0.052 Uiso 1 calc . .
H8L2 H -0.1417 0.965 0.5997 0.052 Uiso 1 calc . .
H8L3 H -0.0507 0.9666 0.5753 0.052 Uiso 1 calc . .
C8M C -0.0430(3) 0.8890(2) 0.66151(17) 0.0247(9) Uani 1 d . .
H8M1 H -0.1069 0.8655 0.6504 0.03 Uiso 1 calc . .
H8M2 H -0.0124 0.866 0.6308 0.03 Uiso 1 calc . .
C8Z C -0.0504(2) 0.8970(2) 0.87538(16) 0.0191(8) Uani 1 d . .
H8Z1 H -0.0426 0.8614 0.9022 0.023 Uiso 1 calc . .
H8Z2 H -0.115 0.8943 0.8625 0.023 Uiso 1 calc . .
C9A C 0.0001(3) 1.1148(2) 0.91814(17) 0.0234(8) Uani 1 d . .
C9B C -0.0420(3) 1.0399(2) 0.89276(15) 0.0192(8) Uani 1 d . .
H9B H -0.0951 1.0311 0.8642 0.023 Uiso 1 calc . .
C9C C -0.0083(2) 0.9779(2) 0.90821(15) 0.0154(7) Uani 1 d . .
C9D C 0.0688(3) 0.9924(2) 0.95158(15) 0.0159(7) Uani 1 d . .
C9E C 0.1113(3) 1.0672(2) 0.97835(15) 0.0164(7) Uani 1 d . .
C9F C 0.0767(3) 1.1272(2) 0.96040(16) 0.0217(8) Uani 1 d . .
H9F H 0.1062 1.178 0.9775 0.026 Uiso 1 calc . .
C9I C -0.1026(4) 1.2918(3) 0.9057(2) 0.0419(12) Uani 1 d . .
H9I1 H -0.1438 1.3164 0.927 0.063 Uiso 1 calc . .
H9I2 H -0.1312 1.2722 0.8645 0.063 Uiso 1 calc . .
H9I3 H -0.0487 1.3291 0.908 0.063 Uiso 1 calc . .
C9L C -0.0412(4) 1.2530(3) 0.9951(2) 0.0483(14) Uani 1 d . .
H9L1 H 0.017 1.2859 1.0003 0.072 Uiso 1 calc . .
H9L2 H -0.0343 1.2086 1.0125 0.072 Uiso 1 calc . .
H9L3 H -0.0812 1.2817 1.0144 0.072 Uiso 1 calc . .
C9M C -0.0291(4) 1.1817(2) 0.8950(2) 0.0346(10) Uani 1 d . .
H9M1 H 0.0243 1.2156 0.89 0.041 Uiso 1 calc . .
H9M2 H -0.0672 1.1621 0.8557 0.041 Uiso 1 calc . .
C9Z C 0.1967(3) 1.0852(2) 1.02402(15) 0.0185(8) Uani 1 d . .
H9Z1 H 0.1982 1.1336 1.0518 0.022 Uiso 1 calc . .
H9Z2 H 0.1976 1.0442 1.0466 0.022 Uiso 1 calc . .
C10A C 0.3877(3) 1.1689(2) 0.95709(15) 0.0208(8) Uani 1 d . .
C10B C 0.4244(3) 1.1046(2) 0.94007(15) 0.0196(8) Uani 1 d . .
H10J H 0.4742 1.1094 0.9211 0.023 Uiso 1 calc . .
C10C C 0.3905(2) 1.0335(2) 0.94987(16) 0.0197(8) Uani 1 d . .
C10D C 0.3180(2) 1.0290(2) 0.97891(15) 0.0183(8) Uani 1 d . .
C10E C 0.2785(2) 1.0922(2) 0.99577(14) 0.0167(7) Uani 1 d . .
C10F C 0.3144(3) 1.1613(2) 0.98443(15) 0.0186(8) Uani 1 d . .
H10F H 0.2883 1.2047 0.9956 0.022 Uiso 1 calc . .
C10I C 0.5260(5) 1.3686(3) 0.9937(3) 0.070(2) Uani 1 d . .
H10X H 0.5489 1.4051 1.0311 0.105 Uiso 1 calc . .
H10Y H 0.4833 1.3897 0.969 0.105 Uiso 1 calc . .
H10W H 0.5754 1.3591 0.9737 0.105 Uiso 1 calc . .
C10L C 0.5463(4) 1.2561(4) 1.0373(2) 0.0539(16) Uani 1 d . .
H10E H 0.5878 1.2403 1.012 0.081 Uiso 1 calc . .
H10G H 0.5142 1.2111 1.0476 0.081 Uiso 1 calc . .
H10H H 0.5796 1.2914 1.0732 0.081 Uiso 1 calc . .
C10M C 0.4287(3) 1.2450(2) 0.94777(18) 0.0293(10) Uani 1 d . .
H10A H 0.3813 1.2705 0.9312 0.035 Uiso 1 calc . .
H10B H 0.4689 1.2377 0.9193 0.035 Uiso 1 calc . .
C10Z C 0.4304(3) 0.9646(2) 0.92780(17) 0.0233(8) Uani 1 d . .
H10C H 0.4951 0.981 0.9305 0.028 Uiso 1 calc . .
H10D H 0.4222 0.9275 0.9534 0.028 Uiso 1 calc . .
C11A C 0.2140(2) 1.09650(19) 0.81671(14) 0.0143(7) Uani 1 d . .
C11B C 0.1566(3) 1.1458(2) 0.80690(17) 0.0217(8) Uani 1 d . .
H11J H 0.0974 1.1343 0.8132 0.026 Uiso 1 calc . .
C11C C 0.1840(3) 1.2135(2) 0.78757(19) 0.0289(9) Uani 1 d . .
C11D C 0.2701(3) 1.2304(2) 0.77838(17) 0.0261(9) Uani 1 d . .
C11E C 0.3293(3) 1.1811(2) 0.78938(15) 0.0207(8) Uani 1 d . .
C11F C 0.3004(2) 1.1158(2) 0.80840(14) 0.0169(7) Uani 1 d . .
H11F H 0.3412 1.0829 0.8161 0.02 Uiso 1 calc . .
C11H C 0.1843(3) 1.0228(2) 0.83491(15) 0.0178(7) Uani 1 d . .
H11A H 0.1202 1.0157 0.8346 0.027 Uiso 1 calc . .
H11B H 0.2162 1.0245 0.8746 0.027 Uiso 1 calc . .
H11C H 0.1972 0.9802 0.8075 0.027 Uiso 0.82(9) calc . .
C12A C 0.3766(3) 1.6585(2) 0.68704(18) 0.0220(8) Uani 1 d . .
C12B C 0.3567(3) 1.5914(2) 0.64402(16) 0.0217(8) Uani 1 d . .
H12J H 0.3737 1.5919 0.6071 0.026 Uiso 1 calc . .
C12C C 0.3131(3) 1.5250(2) 0.65393(18) 0.0283(9) Uani 1 d . .
H12X H 0.3021 1.4795 0.6246 0.034 Uiso 1 calc A 1
C12E C 0.3085(3) 1.5893(2) 0.75181(16) 0.0222(8) Uani 1 d . .
C12F C 0.3513(3) 1.6564(2) 0.74062(17) 0.0219(8) Uani 1 d . .
H12F H 0.3635 1.7017 0.7702 0.026 Uiso 1 calc . .
C12H C 0.4268(4) 1.7302(3) 0.6756(3) 0.0452(13) Uani 1 d . .
H12A H 0.4408 1.7698 0.7117 0.068 Uiso 1 calc . .
H12B H 0.3902 1.7475 0.6447 0.068 Uiso 1 calc . .
H12C H 0.4821 1.7199 0.6631 0.068 Uiso 1 calc . .
N1H N -0.4595(2) 1.2044(2) 0.50209(16) 0.0305(9) Uani 1 d . .
H1H H -0.4127 1.1893 0.4799 0.037 Uiso 1 calc . .
N2H N -0.4302(2) 1.48056(18) 0.79210(14) 0.0216(7) Uani 1 d . .
H2H H -0.4499 1.4407 0.7551 0.026 Uiso 1 calc . .
N3H N -0.0016(3) 1.5370(2) 0.85160(17) 0.0388(10) Uani 1 d . .
H3H H 0.0264 1.5059 0.8226 0.047 Uiso 1 calc . .
N4H N 0.0494(3) 1.2594(2) 0.55725(16) 0.0356(9) Uani 1 d . .
H4H H -0.0166 1.2441 0.5521 0.043 Uiso 1 calc . .
N7H N 0.4041(2) 1.00915(18) 0.69463(15) 0.0233(7) Uani 1 d . .
H7H H 0.4237 1.0502 0.7309 0.028 Uiso 1 calc . .
N8H N -0.0332(2) 0.9739(2) 0.66400(14) 0.0293(8) Uani 1 d . .
H8H H -0.0623 0.9968 0.6962 0.035 Uiso 1 calc . .
N9H N -0.0785(3) 1.2275(2) 0.93257(16) 0.0341(9) Uani 1 d . .
H9H H -0.1364 1.1932 0.9304 0.041 Uiso 1 calc . .
N10H N 0.4807(3) 1.2952(2) 1.00512(18) 0.0434(12) Uani 1 d . .
H101 H 0.4372 1.3077 1.0309 0.052 Uiso 1 calc . .
O1G O -0.27771(19) 1.53853(14) 0.50008(12) 0.0226(6) Uani 1 d . .
H1G H -0.3028 1.5744 0.513 0.034 Uiso 1 calc . .
O1W O -0.2450(2) 0.80537(18) 0.54441(13) 0.0312(7) Uani 1 d . .
O2G O -0.28424(18) 1.65166(15) 0.59918(11) 0.0193(6) Uani 1 d . .
H2G H -0.2323 1.6763 0.6121 0.029 Uiso 1 calc . .
O2W O -0.1014(2) 1.06007(17) 0.75279(13) 0.0336(7) Uani 1 d . .
O3G O -0.10387(18) 1.69029(14) 0.62899(11) 0.0189(5) Uani 1 d . .
H3G H -0.0928 1.6605 0.6005 0.028 Uiso 1 calc . .
O3W O 0.3432(2) 0.85694(17) 0.55784(14) 0.0360(7) Uani 1 d . .
O4G O -0.10281(18) 1.57327(14) 0.54349(11) 0.0195(6) Uani 1 d . .
H4G H -0.1553 1.5574 0.5251 0.029 Uiso 1 calc . .
O4W O 0.4907(2) 1.35854(16) 0.69534(14) 0.0276(7) Uani 1 d . .
O5G O -0.2430(2) 1.19628(16) 0.73897(14) 0.0307(7) Uani 1 d . .
O5W O -0.2391(2) 1.4233(2) 0.96018(17) 0.0387(9) Uani 1 d . .
O6A O -0.3200(2) 0.82423(15) 0.64742(11) 0.0246(6) Uani 1 d . .
O6B O -0.3844(2) 0.93712(16) 0.64159(12) 0.0267(6) Uani 1 d . .
O6C O -0.2268(2) 0.94899(18) 0.67656(12) 0.0321(7) Uani 1 d . .
O6G O -0.3052(2) 1.04493(15) 0.75946(12) 0.0256(6) Uani 1 d . .
O6W O 0.3720(3) 1.35895(18) 1.07073(15) 0.0427(9) Uani 1 d . .
O7G O 0.27956(19) 0.84786(15) 0.89871(12) 0.0225(6) Uani 1 d . .
H7G H 0.2243 0.8327 0.8891 0.034 Uiso 1 calc . .
O7W O 0.7687(3) 0.9185(2) 0.47802(16) 0.0448(9) Uani 1 d . .
O8G O 0.09899(19) 0.81503(14) 0.87628(11) 0.0203(6) Uani 1 d . .
H8G H 0.09 0.8456 0.9051 0.03 Uiso 1 calc . .
O8W O 0.7772(3) 0.3229(3) 0.04520(15) 0.0616(12) Uani 1 d . .
O9G O 0.10199(19) 0.93090(14) 0.96638(12) 0.0213(6) Uani 1 d . .
H9G H 0.157 0.9436 0.9791 0.032 Uiso 1 calc . .
O9W O 0.3655(3) 0.4765(2) 0.01819(19) 0.0558(10) Uani 1 d . .
O10G O 0.2819(2) 0.96216(16) 0.99315(13) 0.0277(7) Uani 1 d . .
0G21 H 0.2975 0.9252 0.9728 0.041 Uiso 1 calc . .
O10W O 0.3349(3) 0.6944(2) 0.11753(18) 0.0593(11) Uani 1 d . .
O11G O 0.3039(2) 1.29189(17) 0.75713(15) 0.0170(7) Uani 0.8 d B 1
O12G O 0.2385(2) 1.45793(17) 0.71587(15) 0.0195(7) Uani 0.8 d B 1
C12D C 0.2849(4) 1.5242(3) 0.7065(2) 0.0166(10) Uani 0.8 d B 1
C12I C 0.2902(4) 1.3992(3) 0.7170(3) 0.0208(13) Uani 0.8 d B 1
H12D H 0.3508 1.4205 0.7399 0.025 Uiso 0.8 calc B 1
H12E H 0.295 1.3755 0.6766 0.025 Uiso 0.8 calc B 1
C11I C 0.2434(3) 1.3414(3) 0.7452(2) 0.0214(10) Uani 0.8 d B 1
H11D H 0.2275 1.3668 0.782 0.026 Uiso 0.8 calc B 1
H11E H 0.1883 1.3125 0.7184 0.026 Uiso 0.8 calc B 1
C12X C 0.308(2) 1.3884(18) 0.7038(13) 0.027(8) Uiso 0.2 d B 2
H12G H 0.3615 1.4016 0.6869 0.033 Uiso 0.2 calc B 2
H12H H 0.2567 1.3685 0.671 0.033 Uiso 0.2 calc B 2
O12X O 0.2925(11) 1.4536(9) 0.7394(7) 0.026(3) Uiso 0.2 d B 2
C12Y C 0.3155(18) 1.5162(14) 0.7180(11) 0.021(6) Uiso 0.2 d B 2
C11X C 0.322(2) 1.323(2) 0.7417(15) 0.057(8) Uiso 0.2 d B 2
H11G H 0.3356 1.2773 0.7169 0.068 Uiso 0.2 calc B 2
H11H H 0.3721 1.3424 0.7756 0.068 Uiso 0.2 calc B 2
O11X O 0.247(2) 1.3065(17) 0.7596(12) 0.074(7) Uiso 0.2 d B 2
O11W O 0.6890(4) 0.8122(2) 0.38077(17) 0.0737(16) Uani 1 d . .
O12W O 0.3139(5) 0.9161(2) 0.3793(2) 0.0534(14) Uani 0.8 d C 1
O12Y O 0.3648(15) 0.9349(12) 0.4036(10) 0.048(5) Uiso 0.2 d D 2
O13W O 0.6737(3) 0.5875(3) 0.0999(2) 0.0699(13) Uani 1 d . .
O14W O 0.8552(4) 0.6485(3) 0.1044(2) 0.0767(14) Uani 1 d . .
O15W O 0.9275(3) 0.5805(3) 0.1990(2) 0.0457(12) Uani 0.75 d E 1
O22W O 0.0811(12) 1.4416(10) 0.7520(7) 0.057(4) Uiso 0.25 d F 2
O16W O 0.1264(3) 0.4228(3) 0.0079(2) 0.0656(12) Uani 1 d . .
O18W O 0.9169(4) 1.0183(5) 0.4733(3) 0.068(2) Uani 0.65 d . .
S5A S -0.06273(9) 1.24396(7) 0.71689(7) 0.0283(3) Uani 0.8 d G 1
O5A O 0.0153(3) 1.2962(3) 0.7096(3) 0.0527(15) Uani 0.8 d G 1
O5B O -0.0523(3) 1.2232(3) 0.7723(2) 0.0401(13) Uani 0.8 d G 1
O5C O -0.0883(3) 1.1767(2) 0.6689(2) 0.0456(12) Uani 0.8 d G 1
S14A S -0.4428(5) 1.2964(4) 0.7194(3) 0.0514(17) Uiso 0.2 d H 2
O14C O -0.518(6) 1.325(5) 0.704(4) 0.29(4) Uiso 0.2 d H 2
O14A O -0.4905(17) 1.2281(14) 0.6760(11) 0.072(6) Uiso 0.2 d H 2
O14B O -0.4373(17) 1.2905(14) 0.7787(11) 0.068(6) Uiso 0.2 d H 2
S6A S -0.31438(7) 0.90477(5) 0.67190(4) 0.0178(2) Uani 1 d . .
S11A S 0.44249(6) 1.19949(5) 0.77872(4) 0.0135(2) Uani 0.9 d I 1
O11A O 0.47939(19) 1.13156(15) 0.78792(13) 0.0174(6) Uani 0.9 d I 1
O11B O 0.4890(2) 1.26737(16) 0.82162(13) 0.0206(6) Uani 0.9 d I 1
O11C O 0.4392(2) 1.20990(17) 0.71850(12) 0.0202(6) Uani 0.9 d I 1
S15A S 0.0592(8) 1.2510(7) 0.7755(5) 0.036(3) Uiso 0.1 d J 2
O15A O 0.024(3) 1.2724(19) 0.7225(9) 0.09(2) Uiso 0.1 d J 2
O15B O -0.0313(14) 1.2092(17) 0.7805(16) 0.033(12) Uiso 0.1 d J 2
O15C O 0.065(2) 1.3269(12) 0.8216(12) 0.054(10) Uiso 0.1 d J 2
S12A S 0.28257(11) 1.58392(9) 0.82276(5) 0.0226(3) Uani 0.9 d B 1
O12A O 0.1894(3) 1.5512(2) 0.81518(18) 0.0326(9) Uani 0.9 d B 1
O12B O 0.3004(3) 1.6627(2) 0.85458(14) 0.0334(8) Uani 0.9 d B 1
O12C O 0.3420(3) 1.5381(3) 0.84575(17) 0.0440(10) Uani 0.9 d B 1
S13A S 0.3156(8) 1.6050(6) 0.8264(5) 0.013(3) Uiso 0.1 d B 2
O13C O 0.3861(17) 1.5672(12) 0.8582(10) 0.003(5) Uiso 0.1 d B 2
O13B O 0.3314(19) 1.6878(17) 0.8505(12) 0.012(7) Uiso 0.1 d B 2
O13A O 0.218(3) 1.543(2) 0.8263(17) 0.020(9) Uiso 0.1 d B 2
Cl1A Cl 0.34856(9) 1.33249(6) 0.56751(5) 0.0225(2) Uani 0.85 d K 1
Cl1B Cl 0.3045(13) 1.3278(10) 0.5555(8) 0.091(5) Uiso 0.15 d L 2
Cl2A Cl 0.18223(10) 1.30639(10) 1.08464(7) 0.0279(3) Uani 0.8 d M 1
Cl2B Cl 0.1864(8) 1.2868(6) 1.0964(5) 0.060(4) Uiso 0.2 d N 2
Cl3A Cl 0.27644(12) 0.81983(8) 1.05094(6) 0.0370(4) Uani 0.75 d O 1
Cl3B Cl 0.3476(6) 0.8293(5) 1.0675(4) 0.082(2) Uiso 0.25 d P 2
Cl4A Cl 0.17200(12) 0.79224(11) 0.59116(7) 0.0524(5) Uani 0.8 d Q 1
Cl4B Cl 0.1459(9) 0.8355(7) 0.5804(5) 0.090(3) Uiso 0.2 d R 2
O19W O 0.3368(6) 0.9732(4) 0.5047(3) 0.077(2) Uani 0.7 d . .
O20W O -0.0924(9) 1.0695(8) 0.4585(6) 0.072(3) Uiso 0.4 d . .
O17W O -0.1335(4) 1.2102(4) 0.5600(3) 0.0459(15) Uani 0.6 d S 1
O17Y O -0.1035(10) 1.1626(8) 0.5148(6) 0.025(3) Uiso 0.2 d T 2
O17X O -0.2209(14) 1.1661(12) 0.5901(9) 0.054(5) Uiso 0.2 d U 3
O23W O 0.2403(16) 0.5899(13) 0.0151(10) 0.169(9) Uiso 0.5 d . .
O24W O 0.7348(7) 1.0640(6) 0.5169(4) 0.053(2) Uiso 0.4 d . .
O25W O 0.3569(9) 0.7513(8) 1.1020(6) 0.023(3) Uiso 0.2 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
C1A C1B 1.387(5) . ?
C1A C1F 1.392(5) . ?
C1A C1M 1.500(5) . ?
C1B C1C 1.390(5) . ?
C1C C1D 1.410(5) . ?
C1C C4Z 1.519(5) . ?
C1D O1G 1.379(4) . ?
C1D C1E 1.396(6) . ?
C1E C1F 1.391(5) . ?
C1E C1Z 1.519(5) . ?
C1I N1H 1.490(7) . ?
C1L N1H 1.500(6) . ?
C1M N1H 1.510(5) . ?
C1Z C2E 1.516(5) . ?
C2A C2F 1.398(5) . ?
C2A C2B 1.399(5) . ?
C2A C2M 1.506(5) . ?
C2B C2C 1.392(5) . ?
C2C C2D 1.396(5) . ?
C2C C2Z 1.522(5) . ?
C2D O2G 1.365(5) . ?
C2D C2E 1.403(5) . ?
C2E C2F 1.388(6) . ?
C2I N2H 1.503(5) . ?
C2L N2H 1.487(6) . ?
C2M N2H 1.522(5) . ?
C2Z C3E 1.516(5) . ?
C3A C3F 1.383(6) . ?
C3A C3B 1.395(5) . ?
C3A C3M 1.512(5) . ?
C3B C3C 1.396(5) . ?
C3C C3D 1.393(6) . ?
C3C C3Z 1.527(5) . ?
C3D O3G 1.386(4) . ?
C3D C3E 1.392(5) . ?
C3E C3F 1.393(5) . ?
C3I N3H 1.481(6) . ?
C3L N3H 1.513(6) . ?
C3M N3H 1.495(5) . ?
C3Z C4E 1.523(5) . ?
C4A C4B 1.388(6) . ?
C4A C4F 1.389(6) . ?
C4A C4M 1.511(6) . ?
C4B C4C 1.396(5) . ?
C4C C4D 1.394(5) . ?
C4C C4Z 1.519(5) . ?
C4D O4G 1.378(4) . ?
C4D C4E 1.398(5) . ?
C4E C4F 1.374(6) . ?
C4I N4H 1.490(6) . ?
C4L N4H 1.469(6) . ?
C4M N4H 1.466(6) . ?
C5A C5B 1.381(5) . ?
C5A C5F 1.383(5) . ?
C5A C5H 1.503(5) . ?
C5B C5C 1.394(5) . ?
C5C C5D 1.395(6) . ?
C5C S14A 2.136(9) . ?
C5D O5G 1.379(5) . ?
C5D C5E 1.394(6) . ?
C5E C5F 1.382(5) . ?
C5E S5A 1.792(4) . ?
C5I O5G 1.422(5) . ?
C5I C6I 1.506(6) . ?
C6A C6F 1.389(5) . ?
C6A C6B 1.394(5) . ?
C6A C6H 1.505(6) . ?
C6B C6C 1.375(5) . ?
C6C C6D 1.408(5) . ?
C6C S6A 1.775(4) . ?
C6D O6G 1.373(4) . ?
C6D C6E 1.397(5) . ?
C6E C6F 1.385(5) . ?
C6I O6G 1.417(5) . ?
C7A C7B 1.393(5) . ?
C7A C7F 1.395(5) . ?
C7A C7M 1.514(5) . ?
C7B C7C 1.393(5) . ?
C7C C7D 1.397(5) . ?
C7C C7Z 1.520(5) . ?
C7D O7G 1.374(5) . ?
C7D C7E 1.400(5) . ?
C7E C7F 1.390(6) . ?
C7E C10Z 1.517(5) . ?
C7I N7H 1.492(5) . ?
C7L N7H 1.493(5) . ?
C7M N7H 1.516(5) . ?
C7Z C8E 1.520(6) . ?
C8A C8F 1.379(6) . ?
C8A C8B 1.399(5) . ?
C8A C8M 1.506(5) . ?
C8B C8C 1.394(5) . ?
C8C C8D 1.398(6) . ?
C8C C8Z 1.521(5) . ?
C8D O8G 1.388(4) . ?
C8D C8E 1.392(5) . ?
C8E C8F 1.396(5) . ?
C8I N8H 1.495(6) . ?
C8L N8H 1.497(5) . ?
C8M N8H 1.514(5) . ?
C8Z C9C 1.523(5) . ?
C9A C9F 1.386(6) . ?
C9A C9B 1.395(5) . ?
C9A C9M 1.517(6) . ?
C9B C9C 1.391(5) . ?
C9C C9D 1.403(5) . ?
C9D O9G 1.373(4) . ?
C9D C9E 1.402(5) . ?
C9E C9F 1.385(6) . ?
C9E C9Z 1.521(5) . ?
C9I N9H 1.491(5) . ?
C9L N9H 1.459(6) . ?
C9M N9H 1.482(6) . ?
C9Z C10E 1.520(5) . ?
C10A C10F 1.392(6) . ?
C10A C10B 1.393(6) . ?
C10A C10M 1.500(5) . ?
C10B C10C 1.391(5) . ?
C10C C10D 1.403(6) . ?
C10C C10Z 1.519(6) . ?
C10D O10G 1.377(4) . ?
C10D C10E 1.401(5) . ?
C10E C10F 1.384(5) . ?
C10I N10H 1.499(6) . ?
C10L N10H 1.510(8) . ?
C10M N10H 1.517(6) . ?
C11A C11B 1.376(5) . ?
C11A C11F 1.385(5) . ?
C11A C11H 1.506(5) . ?
C11B C11C 1.415(6) . ?
C11C C11D 1.381(6) . ?
C11C S15A 2.137(13) . ?
C11D O11G 1.371(5) . ?
C11D C11E 1.401(6) . ?
C11D O11X 1.60(3) . ?
C11E C11F 1.379(5) . ?
C11E S11A 1.799(4) . ?
C12A C12F 1.386(6) . ?
C12A C12B 1.395(6) . ?
C12A C12H 1.503(6) . ?
C12B C12C 1.367(6) . ?
C12C C12D 1.379(7) . ?
C12C C12Y 1.54(3) . ?
C12E C12F 1.386(6) . ?
C12E C12D 1.399(6) . ?
C12E C12Y 1.45(3) . ?
C12E S13A 1.713(11) . ?
C12E S12A 1.797(4) . ?
O4W O14C 0.68(9) 1_655 ?
O4W S14A 1.747(9) 1_655 ?
O5W O23W 0.67(2) 2_576 ?
O6A S6A 1.454(3) . ?
O6B S6A 1.460(3) . ?
O6C S6A 1.445(3) . ?
O10W O25W 1.179(14) 1_554 ?
O11G C11I 1.422(6) . ?
O12G C12D 1.378(6) . ?
O12G C12I 1.425(7) . ?
C12I C11I 1.498(7) . ?
C12X O12X 1.40(3) . ?
C12X C11X 1.63(5) . ?
O12X C12Y 1.35(3) . ?
C11X O11X 1.32(4) . ?
O18W O20W 1.070(14) 1_655 ?
S5A O5B 1.418(5) . ?
S5A O5C 1.463(5) . ?
S5A O5A 1.473(4) . ?
S14A O14C 1.37(10) . ?
S14A O14B 1.41(2) . ?
S14A O14A 1.47(3) . ?
S14A O4W 1.746(9) 1_455 ?
O14C O4W 0.68(9) 1_455 ?
S11A O11B 1.454(3) . ?
S11A O11C 1.461(3) . ?
S11A O11A 1.469(3) . ?
S15A O15A 1.4278 . ?
S15A O15B 1.5223 . ?
S15A O15C 1.5719 . ?
S12A O12C 1.438(4) . ?
S12A O12A 1.446(5) . ?
S12A O12B 1.453(4) . ?
S13A O13B 1.47(3) . ?
S13A O13C 1.54(3) . ?
S13A O13A 1.75(4) . ?
O19W O24W 1.192(12) 2_676 ?
O20W O18W 1.070(14) 1_455 ?
O23W O5W 0.67(2) 2_576 ?
O24W O19W 1.191(12) 2_676 ?
O25W O10W 1.179(14) 1_556 ?

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
C1B C1A C1F 119.4(3) . . ?
C1B C1A C1M 121.2(3) . . ?
C1F C1A C1M 119.4(3) . . ?
C1A C1B C1C 120.8(3) . . ?
C1B C1C C1D 118.5(3) . . ?
C1B C1C C4Z 119.9(3) . . ?
C1D C1C C4Z 121.7(3) . . ?
O1G C1D C1E 123.2(3) . . ?
O1G C1D C1C 114.9(3) . . ?
C1E C1D C1C 121.9(3) . . ?
C1F C1E C1D 117.4(3) . . ?
C1F C1E C1Z 118.7(4) . . ?
C1D C1E C1Z 123.8(3) . . ?
C1E C1F C1A 122.0(4) . . ?
C1A C1M N1H 111.5(3) . . ?
C2E C1Z C1E 111.4(3) . . ?
C2F C2A C2B 118.6(3) . . ?
C2F C2A C2M 120.6(3) . . ?
C2B C2A C2M 120.8(3) . . ?
C2C C2B C2A 121.8(3) . . ?
C2B C2C C2D 118.3(3) . . ?
C2B C2C C2Z 119.9(3) . . ?
C2D C2C C2Z 121.8(3) . . ?
O2G C2D C2C 122.5(3) . . ?
O2G C2D C2E 116.4(3) . . ?
C2C C2D C2E 121.2(3) . . ?
C2F C2E C2D 119.1(3) . . ?
C2F C2E C1Z 121.1(3) . . ?
C2D C2E C1Z 119.8(3) . . ?
C2E C2F C2A 121.1(3) . . ?
C2A C2M N2H 113.1(3) . . ?
C3E C2Z C2C 111.6(3) . . ?
C3F C3A C3B 119.5(3) . . ?
C3F C3A C3M 118.6(3) . . ?
C3B C3A C3M 121.8(4) . . ?
C3A C3B C3C 121.0(4) . . ?
C3D C3C C3B 118.0(3) . . ?
C3D C3C C3Z 122.4(3) . . ?
C3B C3C C3Z 119.6(4) . . ?
O3G C3D C3E 116.8(3) . . ?
O3G C3D C3C 121.2(3) . . ?
C3E C3D C3C 122.0(3) . . ?
C3D C3E C3F 118.5(3) . . ?
C3D C3E C2Z 122.2(3) . . ?
C3F C3E C2Z 119.2(3) . . ?
C3A C3F C3E 120.9(4) . . ?
N3H C3M C3A 113.4(3) . . ?
C4E C3Z C3C 113.5(3) . . ?
C4B C4A C4F 118.7(4) . . ?
C4B C4A C4M 124.5(4) . . ?
C4F C4A C4M 116.8(4) . . ?
C4A C4B C4C 121.2(4) . . ?
C4D C4C C4B 118.0(3) . . ?
C4D C4C C4Z 122.3(3) . . ?
C4B C4C C4Z 119.7(3) . . ?
O4G C4D C4C 121.5(3) . . ?
O4G C4D C4E 116.5(3) . . ?
C4C C4D C4E 122.0(3) . . ?
C4F C4E C4D 117.8(3) . . ?
C4F C4E C3Z 120.7(3) . . ?
C4D C4E C3Z 121.5(3) . . ?
C4E C4F C4A 122.3(4) . . ?
N4H C4M C4A 116.8(4) . . ?
C1C C4Z C4C 111.8(3) . . ?
C5B C5A C5F 118.3(3) . . ?
C5B C5A C5H 121.3(3) . . ?
C5F C5A C5H 120.4(3) . . ?
C5A C5B C5C 121.4(4) . . ?
C5B C5C C5D 119.7(4) . . ?
C5B C5C S14A 100.4(3) . . ?
C5D C5C S14A 139.7(4) . . ?
O5G C5D C5E 116.3(4) . . ?
O5G C5D C5C 124.8(4) . . ?
C5E C5D C5C 118.9(3) . . ?
C5F C5E C5D 120.3(4) . . ?
C5F C5E S5A 118.5(3) . . ?
C5D C5E S5A 121.2(3) . . ?
C5E C5F C5A 121.4(4) . . ?
O5G C5I C6I 108.7(3) . . ?
C6F C6A C6B 117.7(3) . . ?
C6F C6A C6H 120.9(4) . . ?
C6B C6A C6H 121.3(4) . . ?
C6C C6B C6A 121.5(3) . . ?
C6B C6C C6D 120.1(3) . . ?
C6B C6C S6A 119.9(3) . . ?
C6D C6C S6A 119.9(3) . . ?
O6G C6D C6E 124.0(3) . . ?
O6G C6D C6C 117.2(3) . . ?
C6E C6D C6C 118.9(3) . . ?
C6F C6E C6D 119.4(3) . . ?
C6E C6F C6A 122.1(3) . . ?
O6G C6I C5I 110.3(3) . . ?
C7B C7A C7F 119.1(4) . . ?
C7B C7A C7M 120.0(3) . . ?
C7F C7A C7M 120.8(3) . . ?
C7C C7B C7A 121.0(3) . . ?
C7B C7C C7D 118.5(3) . . ?
C7B C7C C7Z 119.3(3) . . ?
C7D C7C C7Z 122.2(3) . . ?
O7G C7D C7C 121.2(3) . . ?
O7G C7D C7E 117.1(3) . . ?
C7C C7D C7E 121.7(3) . . ?
C7F C7E C7D 118.2(3) . . ?
C7F C7E C10Z 120.6(3) . . ?
C7D C7E C10Z 121.1(4) . . ?
C7E C7F C7A 121.4(4) . . ?
C7A C7M N7H 113.3(3) . . ?
C7C C7Z C8E 111.7(3) . . ?
C8F C8A C8B 118.7(3) . . ?
C8F C8A C8M 120.3(3) . . ?
C8B C8A C8M 120.9(4) . . ?
C8C C8B C8A 121.4(4) . . ?
C8B C8C C8D 118.0(3) . . ?
C8B C8C C8Z 119.3(3) . . ?
C8D C8C C8Z 122.7(3) . . ?
O8G C8D C8E 117.5(3) . . ?
O8G C8D C8C 120.6(3) . . ?
C8E C8D C8C 121.9(3) . . ?
C8D C8E C8F 118.1(4) . . ?
C8D C8E C7Z 121.7(3) . . ?
C8F C8E C7Z 120.2(3) . . ?
C8A C8F C8E 121.9(3) . . ?
C8A C8M N8H 112.3(3) . . ?
C8C C8Z C9C 111.7(3) . . ?
C9F C9A C9B 118.8(4) . . ?
C9F C9A C9M 119.4(4) . . ?
C9B C9A C9M 121.3(4) . . ?
C9C C9B C9A 121.6(4) . . ?
C9B C9C C9D 118.1(3) . . ?
C9B C9C C8Z 120.4(3) . . ?
C9D C9C C8Z 121.4(3) . . ?
O9G C9D C9E 121.1(3) . . ?
O9G C9D C9C 117.8(3) . . ?
C9E C9D C9C 121.1(3) . . ?
C9F C9E C9D 118.7(3) . . ?
C9F C9E C9Z 118.6(3) . . ?
C9D C9E C9Z 122.6(3) . . ?
C9E C9F C9A 121.6(3) . . ?
N9H C9M C9A 114.9(4) . . ?
C10E C9Z C9E 111.6(3) . . ?
C10F C10A C10B 118.7(3) . . ?
C10F C10A C10M 120.9(4) . . ?
C10B C10A C10M 120.3(4) . . ?
C10C C10B C10A 122.2(4) . . ?
C10B C10C C10D 117.2(4) . . ?
C10B C10C C10Z 119.9(4) . . ?
C10D C10C C10Z 122.9(3) . . ?
O10G C10D C10E 116.0(3) . . ?
O10G C10D C10C 121.9(4) . . ?
C10E C10D C10C 122.1(3) . . ?
C10F C10E C10D 118.2(3) . . ?
C10F C10E C9Z 120.3(3) . . ?
C10D C10E C9Z 121.4(3) . . ?
C10E C10F C10A 121.5(4) . . ?
C10A C10M N10H 110.8(3) . . ?
C7E C10Z C10C 112.7(3) . . ?
C11B C11A C11F 118.1(3) . . ?
C11B C11A C11H 121.6(3) . . ?
C11F C11A C11H 120.4(3) . . ?
C11A C11B C11C 121.2(4) . . ?
C11D C11C C11B 119.5(4) . . ?
C11D C11C S15A 141.6(4) . . ?
C11B C11C S15A 98.6(4) . . ?
O11G C11D C11C 125.4(4) . . ?
O11G C11D C11E 115.1(4) . . ?
C11C C11D C11E 119.5(4) . . ?
C11C C11D O11X 88.5(12) . . ?
C11E C11D O11X 152.0(12) . . ?
C11F C11E C11D 119.5(4) . . ?
C11F C11E S11A 118.4(3) . . ?
C11D C11E S11A 122.1(3) . . ?
C11E C11F C11A 122.2(4) . . ?
C12F C12A C12B 118.4(4) . . ?
C12F C12A C12H 121.4(4) . . ?
C12B C12A C12H 120.3(4) . . ?
C12C C12B C12A 121.3(4) . . ?
C12B C12C C12D 119.9(4) . . ?
C12B C12C C12Y 118.5(10) . . ?
C12F C12E C12D 118.9(4) . . ?
C12F C12E C12Y 120.6(11) . . ?
C12F C12E S13A 105.8(5) . . ?
C12Y C12E S13A 121.8(11) . . ?
C12F C12E S12A 121.7(3) . . ?
C12D C12E S12A 119.4(3) . . ?
C12A C12F C12E 121.1(3) . . ?
C1I N1H C1L 110.8(4) . . ?
C1I N1H C1M 112.7(3) . . ?
C1L N1H C1M 110.3(4) . . ?
C2L N2H C2I 109.9(3) . . ?
C2L N2H C2M 111.8(3) . . ?
C2I N2H C2M 110.2(3) . . ?
C3I N3H C3M 113.4(4) . . ?
C3I N3H C3L 110.2(4) . . ?
C3M N3H C3L 110.1(3) . . ?
C4M N4H C4L 114.4(5) . . ?
C4M N4H C4I 111.2(4) . . ?
C4L N4H C4I 111.5(4) . . ?
C7I N7H C7L 110.7(3) . . ?
C7I N7H C7M 110.6(3) . . ?
C7L N7H C7M 112.5(3) . . ?
C8I N8H C8L 109.6(3) . . ?
C8I N8H C8M 111.4(4) . . ?
C8L N8H C8M 110.4(3) . . ?
C9L N9H C9M 118.5(4) . . ?
C9L N9H C9I 111.6(4) . . ?
C9M N9H C9I 110.0(4) . . ?
C10I N10H C10L 111.3(5) . . ?
C10I N10H C10M 109.5(4) . . ?
C10L N10H C10M 112.8(4) . . ?
O14C O4W S14A 46(8) 1_655 1_655 ?
C5D O5G C5I 114.8(3) . . ?
C6D O6G C6I 116.2(3) . . ?
C11D O11G C11I 115.1(4) . . ?
C12D O12G C12I 112.8(4) . . ?
O12G C12D C12C 120.0(4) . . ?
O12G C12D C12E 119.8(4) . . ?
C12C C12D C12E 120.0(4) . . ?
O12G C12I C11I 106.8(5) . . ?
O11G C11I C12I 106.3(4) . . ?
O12X C12X C11X 110(2) . . ?
C12Y O12X C12X 111(2) . . ?
O12X C12Y C12E 118(2) . . ?
O12X C12Y C12C 130.1(19) . . ?
C12E C12Y C12C 107.2(15) . . ?
O11X C11X C12X 105(3) . . ?
C11X O11X C11D 94(3) . . ?
O5B S5A O5C 111.4(3) . . ?
O5B S5A O5A 113.2(3) . . ?
O5C S5A O5A 111.9(3) . . ?
O5B S5A C5E 108.8(3) . . ?
O5C S5A C5E 105.2(2) . . ?
O5A S5A C5E 105.8(2) . . ?
O14C S14A O14B 107(4) . . ?
O14C S14A O14A 84(4) . . ?
O14B S14A O14A 115.4(15) . . ?
O14C S14A O4W 21(4) . 1_455 ?
O14B S14A O4W 116.4(11) . 1_455 ?
O14A S14A O4W 96.0(11) . 1_455 ?
O14C S14A C5C 143(4) . . ?
O14B S14A C5C 101.8(11) . . ?
O14A S14A C5C 104.4(11) . . ?
O4W S14A C5C 122.8(4) 1_455 . ?
O4W O14C S14A 113(10) 1_455 . ?
O6C S6A O6A 112.69(19) . . ?
O6C S6A O6B 112.40(19) . . ?
O6A S6A O6B 112.53(17) . . ?
O6C S6A C6C 106.05(17) . . ?
O6A S6A C6C 105.75(16) . . ?
O6B S6A C6C 106.79(17) . . ?
O11B S11A O11C 112.19(17) . . ?
O11B S11A O11A 111.84(17) . . ?
O11C S11A O11A 111.66(17) . . ?
O11B S11A C11E 107.98(18) . . ?
O11C S11A C11E 106.94(17) . . ?
O11A S11A C11E 105.83(17) . . ?
O15A S15A O15B 92.6 . . ?
O15A S15A O15C 100.9 . . ?
O15B S15A O15C 99.5 . . ?
O15A S15A C11C 122.0(17) . . ?
O15B S15A C11C 128.0(15) . . ?
O15C S15A C11C 109.1(14) . . ?
O12C S12A O12A 114.1(3) . . ?
O12C S12A O12B 113.9(3) . . ?
O12A S12A O12B 110.8(3) . . ?
O12C S12A C12E 104.3(2) . . ?
O12A S12A C12E 108.5(2) . . ?
O12B S12A C12E 104.4(2) . . ?
O13B S13A O13C 110.9(16) . . ?
O13B S13A C12E 109.3(12) . . ?
O13C S13A C12E 114.2(11) . . ?
O13B S13A O13A 123.9(19) . . ?
O13C S13A O13A 101.0(16) . . ?
C12E S13A O13A 97.0(14) . . ?


_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1002197'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bsc2_3
#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C168 H215.67 Cl6 N12 O46 S6'
_chemical_formula_weight         3544.24


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1218 0.1208 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1456 0.1550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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

_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'

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



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

_cell_length_a                   35.50(2)
_cell_length_b                   35.50(2)
_cell_length_c                   14.800(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16153(21)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)

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

_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             5621
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150

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

_exptl_absorpt_coefficient_mu    0.194
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.971


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


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_source                   
'synchrotron, Elettra synchrotron Trieste (Italy)'
_diffrn_radiation_monochromator  Si111
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_number            38600
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.352
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             38600
_reflns_number_gt                35651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


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

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1751P)²+1.3615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 15604 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.09(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         38600
_refine_ls_number_parameters     2208
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2202
_refine_ls_wR_factor_gt          0.2123
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.042

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


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.4447(4) 0.6045(4) 0.9233(5) 0.067(3) Uani 1 1 d . . . . .
C1B C 0.4589(3) 0.6399(3) 0.8630(5) 0.059(2) Uani 1 1 d . . . . .
H1B H 0.4890 0.6587 0.8523 0.071 Uiso 1 1 calc R U . . .
C1C C 0.4278(3) 0.6467(3) 0.8194(6) 0.059(2) Uani 1 1 d . . . . .
C1D C 0.3840(3) 0.6201(3) 0.8351(6) 0.0588(19) Uani 1 1 d . . . . .
C1E C 0.3692(3) 0.5840(3) 0.8969(5) 0.0537(18) Uani 1 1 d . . . . .
C1F C 0.4031(4) 0.5793(4) 0.9394(5) 0.068(3) Uani 1 1 d . . . . .
H1F H 0.3948 0.5565 0.9820 0.082 Uiso 1 1 calc R U . . .
C1H C 0.4784(5) 0.5971(5) 0.9735(7) 0.087(4) Uani 1 1 d . . . . .
H1H1 H 0.4697 0.5895 1.0374 0.104 Uiso 1 1 calc R U . . .
H1H2 H 0.5073 0.6239 0.9719 0.104 Uiso 1 1 calc R U . . .
C1L C 0.5096(8) 0.5496(9) 0.9817(9) 0.134(8) Uani 1 1 d . . . . .
H1L1 H 0.5140 0.5641 1.0403 0.201 Uiso 1 1 calc R U . . .
H1L2 H 0.5378 0.5605 0.9514 0.201 Uiso 1 1 calc R U . . .
H1L3 H 0.4962 0.5181 0.9909 0.201 Uiso 1 1 calc R U . . .
C1M C 0.4985(5) 0.5715(5) 0.8351(8) 0.088(4) Uani 1 1 d . . . . .
H1M1 H 0.4938 0.5457 0.8013 0.132 Uiso 1 1 calc R U . . .
H1M2 H 0.5298 0.5922 0.8392 0.132 Uiso 1 1 calc R U . . .
H1M3 H 0.4841 0.5852 0.8038 0.132 Uiso 1 1 calc R U . . .
C1Z C 0.3199(4) 0.5508(4) 0.9107(6) 0.073(3) Uani 1 1 d . . . . .
H1Z1 H 0.3152 0.5394 0.9732 0.088 Uiso 1 1 calc R U . . .
H1Z2 H 0.3030 0.5658 0.9027 0.088 Uiso 1 1 calc R U . . .
C2A C 0.2945(3) 0.4444(3) 0.8092(6) 0.062(2) Uani 1 1 d . . . . .
C2B C 0.3071(3) 0.4783(3) 0.8668(6) 0.0609(19) Uani 1 1 d . . . . .
H2B H 0.3186 0.4769 0.9239 0.073 Uiso 1 1 calc R U . . .
C2C C 0.3042(3) 0.5145(3) 0.8472(6) 0.0549(17) Uani 1 1 d . . . . .
C2D C 0.2874(3) 0.5163(3) 0.7616(6) 0.0538(17) Uani 1 1 d . . . . .
C2E C 0.2737(2) 0.4819(3) 0.6991(6) 0.0545(17) Uani 1 1 d . . . . .
C2F C 0.2778(3) 0.4467(3) 0.7243(7) 0.064(2) Uani 1 1 d . . . . .
H2F H 0.2691 0.4232 0.6832 0.077 Uiso 1 1 calc R U . . .
C2H C 0.2982(4) 0.4047(4) 0.8293(8) 0.076(3) Uani 1 1 d . . . . .
H2H1 H 0.3239 0.4130 0.8681 0.091 Uiso 1 1 calc R U . . .
H2H2 H 0.3023 0.3927 0.7721 0.091 Uiso 1 1 calc R U . . .
C2L C 0.2672(10) 0.3322(6) 0.8997(16) 0.156(11) Uani 1 1 d . . . . .
H2L1 H 0.2977 0.3419 0.8862 0.234 Uiso 1 1 calc R U . . .
H2L2 H 0.2484 0.3065 0.8631 0.234 Uiso 1 1 calc R U . . .
H2L3 H 0.2615 0.3247 0.9639 0.234 Uiso 1 1 calc R U . . .
C2M C 0.2518(13) 0.3864(13) 0.9685(19) 0.186(12) Uiso 1 1 d D . . . .
H2M1 H 0.2219 0.3809 0.9742 0.280 Uiso 1 1 calc R U . . .
H2M2 H 0.2722 0.4178 0.9729 0.280 Uiso 1 1 calc R U . . .
H2M3 H 0.2577 0.3713 1.0170 0.280 Uiso 1 1 calc R U . . .
C2Z C 0.2574(3) 0.4843(4) 0.6056(6) 0.068(2) Uani 1 1 d . . . . .
H2Z1 H 0.2357 0.4546 0.5860 0.081 Uiso 1 1 calc R U . . .
H2Z2 H 0.2426 0.5016 0.6092 0.081 Uiso 1 1 calc R U . . .
C3A C 0.3339(3) 0.4950(3) 0.4187(5) 0.0544(17) Uani 1 1 d . . . . .
C3B C 0.3583(3) 0.5403(3) 0.4081(5) 0.0532(17) Uani 1 1 d . . . . .
H3B H 0.3813 0.5522 0.3652 0.064 Uiso 1 1 calc R U . . .
C3C C 0.3499(2) 0.5682(3) 0.4584(5) 0.0502(16) Uani 1 1 d . . . . .
C3D C 0.3169(2) 0.5497(3) 0.5219(5) 0.0468(15) Uani 1 1 d . . . . .
C3E C 0.2925(2) 0.5042(3) 0.5354(6) 0.0557(17) Uani 1 1 d . . . . .
C3F C 0.3025(3) 0.4786(3) 0.4807(5) 0.0516(16) Uani 1 1 d . . . . .
H3F H 0.2862 0.4479 0.4878 0.062 Uiso 1 1 calc R U . . .
C3H C 0.3448(4) 0.4665(3) 0.3616(7) 0.069(2) Uani 1 1 d . . . . .
H3H1 H 0.3191 0.4369 0.3588 0.083 Uiso 1 1 calc R U . . .
H3H2 H 0.3514 0.4782 0.2993 0.083 Uiso 1 1 calc R U . . .
C3L C 0.3738(5) 0.4444(5) 0.4893(9) 0.091(4) Uani 1 1 d . . . . .
H3L1 H 0.3473 0.4158 0.4890 0.137 Uiso 1 1 calc R U . . .
H3L2 H 0.3703 0.4636 0.5321 0.137 Uiso 1 1 calc R U . . .
H3L3 H 0.3986 0.4412 0.5076 0.137 Uiso 1 1 calc R U . . .
C3M C 0.3955(11) 0.4377(9) 0.3323(16) 0.168(12) Uani 1 1 d . . . . .
H3M1 H 0.4203 0.4366 0.3587 0.252 Uiso 1 1 calc R U . . .
H3M2 H 0.4038 0.4521 0.2733 0.252 Uiso 1 1 calc R U . . .
H3M3 H 0.3710 0.4080 0.3248 0.252 Uiso 1 1 calc R U . . .
C3Z C 0.3778(3) 0.6171(3) 0.4474(5) 0.0566(19) Uani 1 1 d . . . . .
H3Z1 H 0.3595 0.6305 0.4574 0.068 Uiso 1 1 calc R U . . .
H3Z2 H 0.3889 0.6237 0.3847 0.068 Uiso 1 1 calc R U . . .
C4A C 0.4903(3) 0.6559(2) 0.5483(6) 0.0532(17) Uani 1 1 d . . . . .
C4B C 0.4857(3) 0.6704(3) 0.6341(6) 0.0554(18) Uani 1 1 d . . . . .
H4B H 0.5091 0.6816 0.6758 0.066 Uiso 1 1 calc R U . . .
C4C C 0.4467(3) 0.6683(3) 0.6577(6) 0.0517(16) Uani 1 1 d . . . . .
C4D C 0.4123(2) 0.6523(2) 0.5979(5) 0.0481(15) Uani 1 1 d . . . . .
C4E C 0.4161(3) 0.6373(2) 0.5125(6) 0.0515(16) Uani 1 1 d . . . . .
C4F C 0.4540(3) 0.6382(3) 0.4889(5) 0.0535(17) Uani 1 1 d . . . . .
H4F H 0.4559 0.6268 0.4321 0.064 Uiso 1 1 calc R U . . .
C4H C 0.5317(3) 0.6571(3) 0.5236(6) 0.0589(19) Uani 1 1 d . . . . .
H4H1 H 0.5486 0.6608 0.5794 0.071 Uiso 1 1 calc R U . . .
H4H2 H 0.5246 0.6288 0.4966 0.071 Uiso 1 1 calc R U . . .
C4L C 0.5995(5) 0.6882(7) 0.4379(13) 0.118(6) Uani 1 1 d . . . . .
H4L1 H 0.6065 0.6940 0.3735 0.177 Uiso 1 1 calc R U . . .
H4L2 H 0.5935 0.6588 0.4523 0.177 Uiso 1 1 calc R U . . .
H4L3 H 0.6242 0.7094 0.4740 0.177 Uiso 1 1 calc R U . . .
C4M C 0.5712(5) 0.7356(4) 0.4989(14) 0.106(5) Uani 1 1 d . . . . .
H4M1 H 0.5517 0.7453 0.4749 0.159 Uiso 1 1 calc R U . . .
H4M2 H 0.6012 0.7567 0.4827 0.159 Uiso 1 1 calc R U . . .
H4M3 H 0.5684 0.7333 0.5649 0.159 Uiso 1 1 calc R U . . .
C4Z C 0.4426(3) 0.6834(3) 0.7517(7) 0.0590(19) Uani 1 1 d . . . . .
H4Z1 H 0.4711 0.7079 0.7707 0.071 Uiso 1 1 calc R U . . .
H4Z2 H 0.4215 0.6938 0.7502 0.071 Uiso 1 1 calc R U . . .
C5A C 0.4237(2) 0.5208(2) 0.6691(4) 0.0399(12) Uani 1 1 d . . . . .
C5B C 0.4610(3) 0.5338(3) 0.6173(6) 0.0517(16) Uani 1 1 d . . . . .
H5B H 0.4709 0.5585 0.5792 0.062 Uiso 1 1 calc R U . . .
C5C C 0.4839(2) 0.5121(3) 0.6195(5) 0.0492(15) Uani 1 1 d . . . . .
C5D C 0.4689(2) 0.4747(2) 0.6717(5) 0.0444(14) Uani 1 1 d . . . . .
C5E C 0.4301(3) 0.4595(3) 0.7233(6) 0.0550(18) Uani 1 1 d . . . . .
H5E H 0.4197 0.4343 0.7601 0.066 Uiso 1 1 calc R U . . .
C5F C 0.4077(3) 0.4822(3) 0.7189(5) 0.0490(15) Uani 1 1 d . . . . .
H5F H 0.3810 0.4714 0.7504 0.059 Uiso 1 1 calc R U . . .
C5H C 0.4808(3) 0.4185(3) 0.7318(5) 0.0551(18) Uani 1 1 d . . . . .
H5H1 H 0.4521 0.3936 0.7151 0.066 Uiso 1 1 calc R U . . .
H5H2 H 0.4789 0.4276 0.7941 0.066 Uiso 1 1 calc R U . . .
C5I C 0.4000(3) 0.5455(3) 0.6688(6) 0.0498(15) Uani 1 1 d . . . . .
H5I1 H 0.3756 0.5319 0.6263 0.075 Uiso 1 1 calc R U . . .
H5I2 H 0.4198 0.5756 0.6502 0.075 Uiso 1 1 calc R U . . .
H5I3 H 0.3889 0.5453 0.7296 0.075 Uiso 1 1 calc R U . . .
C6A C 0.5767(4) 0.3143(5) 0.6274(12) 0.101(6) Uani 1 1 d . . . . .
C6B C 0.5895(4) 0.3475(5) 0.6904(10) 0.088(4) Uani 1 1 d . . . . .
H6B H 0.6139 0.3549 0.7283 0.106 Uiso 1 1 calc R U . . .
C6C C 0.5673(3) 0.3694(4) 0.6980(8) 0.072(3) Uani 1 1 d . . . . .
H6C H 0.5769 0.3926 0.7400 0.087 Uiso 1 1 calc R U . . .
C6D C 0.5301(3) 0.3579(3) 0.6440(6) 0.061(2) Uani 1 1 d . . . . .
C6E C 0.5179(4) 0.3257(3) 0.5807(7) 0.069(2) Uani 1 1 d . . . . .
C6F C 0.5405(5) 0.3033(5) 0.5726(10) 0.095(4) Uani 1 1 d . . . . .
H6F H 0.5314 0.2804 0.5299 0.114 Uiso 1 1 calc R U . . .
C6H C 0.5156(3) 0.4054(3) 0.7265(5) 0.0544(17) Uani 1 1 d . . . . .
H6H1 H 0.5447 0.4315 0.7207 0.065 Uiso 1 1 calc R U . . .
H6H2 H 0.5151 0.3896 0.7820 0.065 Uiso 1 1 calc R U . . .
C6I C 0.6027(6) 0.2899(7) 0.6196(15) 0.129(8) Uani 1 1 d . . . . .
H6I1 H 0.6325 0.3102 0.5999 0.193 Uiso 1 1 calc R U . . .
H6I2 H 0.5886 0.2663 0.5753 0.193 Uiso 1 1 calc R U . . .
H6I3 H 0.6034 0.2777 0.6786 0.193 Uiso 1 1 calc R U . . .
C7A C 0.6603(6) 0.5012(9) 0.6522(8) 0.126(7) Uani 1 1 d . . . . .
C7B C 0.6275(4) 0.4839(6) 0.5866(9) 0.095(4) Uani 1 1 d . . . . .
H7B H 0.6100 0.4969 0.5771 0.114 Uiso 1 1 calc R U . . .
C7C C 0.6203(3) 0.4495(5) 0.5372(7) 0.080(3) Uani 1 1 d . . . . .
C7D C 0.6479(3) 0.4327(4) 0.5503(7) 0.073(3) Uani 1 1 d . . . . .
C7E C 0.6808(3) 0.4472(5) 0.6106(8) 0.089(4) Uani 1 1 d . . . . .
C7F C 0.6868(5) 0.4833(7) 0.6638(10) 0.100(4) Uani 1 1 d . . . . .
H7F H 0.7092 0.4951 0.7078 0.120 Uiso 1 1 calc R U . . .
C7I C 0.6657(7) 0.5355(10) 0.7024(10) 0.135(9) Uani 1 1 d . . . . .
H7I1 H 0.6753 0.5327 0.7636 0.162 Uiso 1 1 calc R U . . .
H7I2 H 0.6371 0.5337 0.7087 0.162 Uiso 1 1 calc R U . . .
C7M C 0.6799(16) 0.580(2) 0.571(2) 0.28(3) Uani 1 1 d D U . . .
H7M1 H 0.6703 0.6011 0.5671 0.418 Uiso 1 1 calc R U . . .
H7M2 H 0.6552 0.5506 0.5590 0.418 Uiso 1 1 calc R U . . .
H7M3 H 0.7026 0.5866 0.5251 0.418 Uiso 1 1 calc R U . . .
C7Z C 0.7116(4) 0.4296(6) 0.6232(8) 0.098(5) Uani 1 1 d . . . . .
H7Z1 H 0.7231 0.4358 0.6857 0.118 Uiso 1 1 calc R U . . .
H7Z2 H 0.6953 0.3977 0.6151 0.118 Uiso 1 1 calc R U . . .
C8A C 0.8218(3) 0.5074(4) 0.5233(7) 0.071(3) Uani 1 1 d . . . . .
C8B C 0.7884(3) 0.4901(4) 0.5845(8) 0.074(3) Uani 1 1 d . . . . .
H8B H 0.7905 0.5036 0.6411 0.089 Uiso 1 1 calc R U . . .
C8C C 0.7488(3) 0.4491(4) 0.5581(8) 0.070(3) Uani 1 1 d . . . . .
C8D C 0.7477(3) 0.4322(3) 0.4728(9) 0.073(3) Uani 1 1 d . . . . .
C8F C 0.7829(3) 0.4521(3) 0.4143(8) 0.067(2) Uani 1 1 d . . . . .
C8I C 0.8631(5) 0.5492(5) 0.5498(10) 0.105(5) Uani 1 1 d . . . . .
H8I1 H 0.8804 0.5626 0.4945 0.126 Uiso 1 1 calc R U . . .
H8I2 H 0.8547 0.5698 0.5753 0.126 Uiso 1 1 calc R U . . .
C8M C 0.9011(7) 0.5101(13) 0.5761(16) 0.192(16) Uani 1 1 d . . . . .
H8M1 H 0.9320 0.5244 0.5602 0.288 Uiso 1 1 calc R U . . .
H8M2 H 0.8834 0.4972 0.5218 0.288 Uiso 1 1 calc R U . . .
H8M3 H 0.8944 0.4873 0.6208 0.288 Uiso 1 1 calc R U . . .
C8N C 0.9304(5) 0.5886(7) 0.6460(17) 0.139(8) Uani 1 1 d . . . . .
H8N1 H 0.9198 0.6083 0.6635 0.208 Uiso 1 1 calc R U . . .
H8N2 H 0.9510 0.6014 0.5957 0.208 Uiso 1 1 calc R U . . .
H8N3 H 0.9451 0.5842 0.6976 0.208 Uiso 1 1 calc R U . . .
C8Z C 0.7799(4) 0.4330(3) 0.3229(8) 0.074(3) Uani 1 1 d . . . . .
H8Z1 H 0.7609 0.4010 0.3261 0.089 Uiso 1 1 calc R U . . .
H8Z2 H 0.8092 0.4392 0.3036 0.089 Uiso 1 1 calc R U . . .
C9A C 0.7765(5) 0.5065(4) 0.1408(8) 0.088(4) Uani 1 1 d . . . . .
C9B C 0.7890(5) 0.4872(3) 0.2067(9) 0.087(4) Uani 1 1 d . . . . .
H9B H 0.8191 0.5002 0.2205 0.104 Uiso 1 1 calc R U . . .
C9C C 0.7613(3) 0.4517(3) 0.2516(8) 0.079(3) Uani 1 1 d . . . . .
C9D C 0.7159(4) 0.4327(3) 0.2363(8) 0.078(3) Uani 1 1 d . . . . .
C9E C 0.7010(4) 0.4495(3) 0.1746(7) 0.078(3) Uani 1 1 d . . . . .
C9F C 0.7308(5) 0.4876(4) 0.1245(7) 0.089(4) Uani 1 1 d . . . . .
H9F H 0.7203 0.4999 0.0814 0.106 Uiso 1 1 calc R U . . .
C9I C 0.8048(8) 0.5444(5) 0.0868(8) 0.133(8) Uani 1 1 d . . . . .
H9I1 H 0.7900 0.5415 0.0284 0.160 Uiso 1 1 calc R U . . .
H9I2 H 0.8314 0.5431 0.0735 0.160 Uiso 1 1 calc R U . . .
C9M C 0.8319(6) 0.5980(5) 0.2135(10) 0.106(4) Uani 1 1 d D U . . .
H9M1 H 0.8629 0.6071 0.2182 0.158 Uiso 1 1 calc R U . . .
H9M2 H 0.8149 0.5723 0.2513 0.158 Uiso 1 1 calc R U . . .
H9M3 H 0.8274 0.6217 0.2341 0.158 Uiso 1 1 calc R U . . .
C9N C 0.8448(9) 0.6242(6) 0.0552(13) 0.140(7) Uani 1 1 d D U . . .
H9N1 H 0.8758 0.6345 0.0634 0.210 Uiso 1 1 calc R U . . .
H9N2 H 0.8393 0.6484 0.0654 0.210 Uiso 1 1 calc R U . . .
H9N3 H 0.8361 0.6132 -0.0065 0.210 Uiso 1 1 calc R U . . .
C9Z C 0.6520(5) 0.4322(3) 0.1611(6) 0.081(3) Uani 1 1 d . . . . .
H9Z1 H 0.6472 0.4394 0.0991 0.097 Uiso 1 1 calc R U . . .
H9Z2 H 0.6362 0.4002 0.1671 0.097 Uiso 1 1 calc R U . . .
C10A C 0.6226(4) 0.5107(3) 0.2667(9) 0.085(4) Uani 1 1 d . . . . .
C10B C 0.6368(4) 0.4907(3) 0.2049(8) 0.076(3) Uani 1 1 d . . . . .
H10B H 0.6484 0.5041 0.1483 0.092 Uiso 1 1 calc R U . . .
C10C C 0.6339(4) 0.4506(3) 0.2265(7) 0.076(3) Uani 1 1 d . . . . .
C10D C 0.6159(3) 0.4325(3) 0.3089(6) 0.059(2) Uani 1 1 d . . . . .
C10E C 0.6016(3) 0.4520(3) 0.3729(7) 0.069(2) Uani 1 1 d . . . . .
C10F C 0.6050(3) 0.4911(4) 0.3507(9) 0.076(3) Uani 1 1 d . . . . .
H10F H 0.5955 0.5050 0.3922 0.092 Uiso 1 1 calc R U . . .
C10I C 0.6271(5) 0.5528(4) 0.2417(14) 0.112(6) Uani 1 1 d . . . . .
H10A H 0.6492 0.5663 0.1934 0.134 Uiso 1 1 calc R U . . .
H10C H 0.6374 0.5724 0.2947 0.134 Uiso 1 1 calc R U . . .
C10M C 0.5438(12) 0.5284(16) 0.273(3) 0.226(17) Uani 1 1 d D U . . .
H10D H 0.5486 0.5494 0.3212 0.339 Uiso 1 1 calc R U . . .
H10E H 0.5397 0.5014 0.3002 0.339 Uiso 1 1 calc R U . . .
H10G H 0.5179 0.5223 0.2385 0.339 Uiso 1 1 calc R U . . .
C10N C 0.5932(7) 0.5916(5) 0.1822(11) 0.111(5) Uani 1 1 d . . . . .
H10H H 0.6078 0.5992 0.1233 0.166 Uiso 1 1 calc R U . . .
H10I H 0.6120 0.6129 0.2274 0.166 Uiso 1 1 calc R U . . .
H10K H 0.5657 0.5918 0.1780 0.166 Uiso 1 1 calc R U . . .
C10Z C 0.5838(3) 0.4307(5) 0.4648(8) 0.087(4) Uani 1 1 d . . . . .
H10X H 0.5717 0.3989 0.4599 0.104 Uiso 1 1 calc R U . . .
H10Y H 0.5601 0.4360 0.4835 0.104 Uiso 1 1 calc R U . . .
C11A C 0.7550(3) 0.5719(3) 0.3908(5) 0.0549(17) Uani 1 1 d . . . . .
C11B C 0.7471(3) 0.5993(3) 0.3422(6) 0.0539(17) Uani 1 1 d . . . . .
H11B H 0.7210 0.5876 0.3081 0.065 Uiso 1 1 calc R U . . .
C11C C 0.7766(3) 0.6455(3) 0.3398(6) 0.0572(18) Uani 1 1 d . . . . .
C11D C 0.8164(3) 0.6645(3) 0.3873(6) 0.0589(19) Uani 1 1 d . . . . .
C11E C 0.8232(3) 0.6329(4) 0.4344(7) 0.069(2) Uani 1 1 d . . . . .
H11E H 0.8501 0.6433 0.4651 0.083 Uiso 1 1 calc R U . . .
C11F C 0.7949(3) 0.5904(3) 0.4384(6) 0.060(2) Uani 1 1 d . . . . .
H11F H 0.8017 0.5722 0.4738 0.072 Uiso 1 1 calc R U . . .
C11H C 0.8791(3) 0.7264(4) 0.4393(7) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.8991 0.7153 0.4250 0.085 Uiso 1 1 calc R U . . .
H11C H 0.8694 0.7186 0.5027 0.085 Uiso 1 1 calc R U . . .
C12A C 1.0178(4) 0.9223(3) 0.3166(12) 0.096(5) Uani 1 1 d . . . . .
C12B C 1.0205(4) 0.8912(4) 0.2703(9) 0.081(3) Uani 1 1 d . . . . .
H12B H 1.0427 0.8999 0.2262 0.097 Uiso 1 1 calc R U . . .
C12C C 0.9925(3) 0.8470(3) 0.2832(6) 0.0590(19) Uani 1 1 d . . . . .
C12D C 0.9586(3) 0.8328(3) 0.3442(7) 0.059(2) Uani 1 1 d . . . . .
C12E C 0.9546(3) 0.8637(4) 0.3951(7) 0.075(3) Uani 1 1 d . . . . .
H12E H 0.9320 0.8546 0.4386 0.090 Uiso 1 1 calc R U . . .
C12F C 0.9825(4) 0.9063(4) 0.3828(11) 0.092(4) Uani 1 1 d . . . . .
H12F H 0.9792 0.9268 0.4183 0.111 Uiso 1 1 calc R U . . .
C12H C 0.9029(3) 0.7755(3) 0.4286(9) 0.077(3) Uani 1 1 d . . . . .
H12A H 0.8815 0.7854 0.4215 0.093 Uiso 1 1 calc R U . . .
H12C H 0.9202 0.7892 0.4838 0.093 Uiso 1 1 calc R U . . .
C12I C 1.0450(7) 0.9695(5) 0.3096(19) 0.142(9) Uani 1 1 d . . . . .
H12D H 1.0384 0.9833 0.3596 0.214 Uiso 1 1 calc R U . . .
H12G H 1.0393 0.9793 0.2521 0.214 Uiso 1 1 calc R U . . .
H12H H 1.0757 0.9775 0.3125 0.214 Uiso 1 1 calc R U . . .
C13A C 0.8140(4) 0.7899(5) -0.0246(8) 0.094(4) Uani 1 1 d . . . . .
C13B C 0.8334(4) 0.8227(5) -0.0855(8) 0.105(5) Uani 1 1 d . . . . .
H13B H 0.8193 0.8205 -0.1415 0.126 Uiso 1 1 calc R U . . .
C13C C 0.8737(3) 0.8599(4) -0.0679(8) 0.079(3) Uani 1 1 d . . . . .
C13D C 0.8925(3) 0.8591(4) 0.0130(10) 0.086(4) Uani 1 1 d . . . . .
C13E C 0.8746(3) 0.8273(4) 0.0791(10) 0.085(4) Uani 1 1 d . . . . .
C13F C 0.8339(4) 0.7915(5) 0.0554(11) 0.090(4) Uani 1 1 d . . . . .
H13F H 0.8199 0.7679 0.0964 0.108 Uiso 1 1 calc R U . . .
C13H C 0.7677(5) 0.7480(7) -0.0469(13) 0.136(8) Uani 1 1 d . . . . .
H13A H 0.7509 0.7372 0.0100 0.163 Uiso 1 1 calc R U . . .
H13C H 0.7513 0.7568 -0.0876 0.163 Uiso 1 1 calc R U . . .
C13L C 0.7924(11) 0.7261(8) -0.1759(19) 0.155(9) Uani 1 1 d . . . . .
H13D H 0.8150 0.7569 -0.1744 0.233 Uiso 1 1 calc R U . . .
H13E H 0.7710 0.7216 -0.2226 0.233 Uiso 1 1 calc R U . . .
H13G H 0.8057 0.7083 -0.1896 0.233 Uiso 1 1 calc R U . . .
C13M C 0.7778(15) 0.6848(13) -0.013(2) 0.204(13) Uani 1 1 d D U . . .
H13H H 0.7790 0.6607 -0.0426 0.306 Uiso 1 1 calc R U . . .
H13I H 0.7536 0.6731 0.0299 0.306 Uiso 1 1 calc R U . . .
H131 H 0.8052 0.7030 0.0192 0.306 Uiso 1 1 calc R U . . .
C13Z C 0.8932(4) 0.8294(4) 0.1652(10) 0.082(3) Uani 1 1 d . . . . .
H13X H 0.9253 0.8461 0.1595 0.098 Uiso 1 1 calc R U . . .
H13Y H 0.8850 0.7996 0.1845 0.098 Uiso 1 1 calc R U . . .
C14A C 0.8271(4) 0.8400(3) 0.3569(7) 0.068(2) Uani 1 1 d . . . . .
C14B C 0.8480(3) 0.8855(3) 0.3723(8) 0.067(2) Uani 1 1 d . . . . .
H14B H 0.8381 0.8972 0.4182 0.081 Uiso 1 1 calc R U . . .
C14C C 0.8837(3) 0.9127(3) 0.3181(7) 0.0576(19) Uani 1 1 d . . . . .
C14D C 0.8990(3) 0.8947(3) 0.2529(6) 0.060(2) Uani 1 1 d . . . . .
C14E C 0.8793(3) 0.8506(3) 0.2392(7) 0.069(2) Uani 1 1 d . . . . .
C14F C 0.8424(4) 0.8237(3) 0.2931(7) 0.066(2) Uani 1 1 d . . . . .
H14F H 0.8279 0.7931 0.2842 0.080 Uiso 1 1 calc R U . . .
C14H C 0.7886(5) 0.8113(3) 0.4130(8) 0.088(4) Uani 1 1 d . . . . .
H14A H 0.7934 0.8226 0.4756 0.105 Uiso 1 1 calc R U . . .
H14C H 0.7848 0.7817 0.4148 0.105 Uiso 1 1 calc R U . . .
C14L C 0.7351(5) 0.7945(4) 0.2864(13) 0.110(5) Uani 1 1 d . . . . .
H14D H 0.7322 0.7657 0.2799 0.165 Uiso 1 1 calc R U . . .
H14E H 0.7577 0.8150 0.2451 0.165 Uiso 1 1 calc R U . . .
H14G H 0.7074 0.7928 0.2718 0.165 Uiso 1 1 calc R U . . .
C14M C 0.7093(7) 0.7878(6) 0.4423(16) 0.159(10) Uani 1 1 d . . . . .
H14H H 0.7188 0.8029 0.5004 0.239 Uiso 1 1 calc R U . . .
H14I H 0.7009 0.7571 0.4504 0.239 Uiso 1 1 calc R U . . .
H140 H 0.6844 0.7897 0.4198 0.239 Uiso 1 1 calc R U . . .
C14Z C 0.9073(3) 0.9627(3) 0.3281(7) 0.065(2) Uani 1 1 d . . . . .
H14X H 0.9050 0.9703 0.3914 0.078 Uiso 1 1 calc R U . . .
H14Y H 0.9385 0.9751 0.3137 0.078 Uiso 1 1 calc R U . . .
C15A C 0.8338(3) 1.0035(3) 0.2316(6) 0.0532(16) Uani 1 1 d . . . . .
C15B C 0.8529(3) 1.0181(3) 0.1490(8) 0.068(2) Uani 1 1 d . . . . .
H15B H 0.8409 1.0302 0.1090 0.082 Uiso 1 1 calc R U . . .
C15C C 0.8904(3) 1.0159(3) 0.1202(7) 0.063(2) Uani 1 1 d . . . . .
C15D C 0.9065(2) 0.9986(2) 0.1792(6) 0.0549(17) Uani 1 1 d . . . . .
C15E C 0.8877(2) 0.9827(2) 0.2652(6) 0.0549(18) Uani 1 1 d . . . . .
C15F C 0.8521(3) 0.9850(3) 0.2896(6) 0.0599(19) Uani 1 1 d . . . . .
H15F H 0.8390 0.9739 0.3467 0.072 Uiso 1 1 calc R U . . .
C15H C 0.7954(4) 1.0050(4) 0.2585(7) 0.074(2) Uani 1 1 d . . . . .
H15A H 0.7741 0.9763 0.2840 0.089 Uiso 1 1 calc R U . . .
H15C H 0.7822 1.0096 0.2038 0.089 Uiso 1 1 calc R U . . .
C15L C 0.7634(4) 1.0410(5) 0.3556(12) 0.098(4) Uani 1 1 d . . . . .
H15X H 0.7572 1.0579 0.3117 0.147 Uiso 1 1 calc R U . . .
H15Y H 0.7674 1.0541 0.4156 0.147 Uiso 1 1 calc R U . . .
H15G H 0.7390 1.0110 0.3572 0.147 Uiso 1 1 calc R U . . .
C15M C 0.8389(7) 1.0852(4) 0.2921(12) 0.110(5) Uani 1 1 d . . . . .
H15H H 0.8676 1.0882 0.3021 0.164 Uiso 1 1 calc R U . . .
H15I H 0.8374 1.1087 0.3236 0.164 Uiso 1 1 calc R U . . .
H150 H 0.8344 1.0870 0.2272 0.164 Uiso 1 1 calc R U . . .
C15Z C 0.9079(3) 1.0304(4) 0.0272(7) 0.076(3) Uani 1 1 d . . . . .
H15D H 0.9397 1.0418 0.0276 0.091 Uiso 1 1 calc R U . . .
H15E H 0.9030 1.0544 0.0088 0.091 Uiso 1 1 calc R U . . .
C16A C 0.8266(4) 0.9546(6) -0.1445(8) 0.099(5) Uani 1 1 d . . . . .
C16B C 0.8478(4) 0.9877(5) -0.0843(6) 0.083(3) Uani 1 1 d . . . . .
H16B H 0.8372 1.0068 -0.0705 0.100 Uiso 1 1 calc R U . . .
C16C C 0.8863(3) 0.9929(4) -0.0424(8) 0.082(3) Uani 1 1 d . . . . .
C16D C 0.8993(3) 0.9652(4) -0.0599(7) 0.076(3) Uani 1 1 d . . . . .
C16E C 0.8787(4) 0.9305(6) -0.1170(9) 0.099(5) Uani 1 1 d . . . . .
C16F C 0.8405(4) 0.9260(7) -0.1621(7) 0.119(8) Uani 1 1 d . . . . .
H16F H 0.8251 0.9031 -0.2040 0.143 Uiso 1 1 calc R U . . .
C16Z C 0.8935(4) 0.8972(5) -0.1333(8) 0.094(4) Uani 1 1 d . . . . .
H16A H 0.8856 0.8858 -0.1956 0.112 Uiso 1 1 calc R U . . .
H16C H 0.9256 0.9120 -0.1281 0.112 Uiso 1 1 calc R U . . .
C17A C 0.4071(3) 0.6499(3) 0.1059(8) 0.066(3) Uani 1 1 d . . . . .
C17B C 0.4336(2) 0.6411(3) 0.1604(6) 0.0531(17) Uani 1 1 d . . . . .
H17B H 0.4202 0.6176 0.2021 0.064 Uiso 1 1 calc R U . . .
C17C C 0.4783(2) 0.6645(2) 0.1571(6) 0.0508(16) Uani 1 1 d . . . . .
C17D C 0.4982(2) 0.6994(2) 0.0954(5) 0.0461(15) Uani 1 1 d . . . . .
C17E C 0.4717(2) 0.7091(2) 0.0393(5) 0.0462(15) Uani 1 1 d . . . . .
H17E H 0.4842 0.7326 -0.0024 0.055 Uiso 1 1 calc R U . . .
C17F C 0.4262(2) 0.6827(3) 0.0477(6) 0.0530(18) Uani 1 1 d . . . . .
H17F H 0.4082 0.6886 0.0097 0.064 Uiso 1 1 calc R U . . .
C17H C 0.5611(2) 0.7517(3) 0.0182(6) 0.0578(19) Uani 1 1 d . . . . .
H17A H 0.5550 0.7760 0.0231 0.069 Uiso 1 1 calc R U . . .
H17C H 0.5480 0.7359 -0.0387 0.069 Uiso 1 1 calc R U . . .
C17I C 0.3577(3) 0.6230(4) 0.1146(10) 0.083(4) Uani 1 1 d . . . . .
H17D H 0.3486 0.6307 0.1709 0.125 Uiso 1 1 calc R U . . .
H17G H 0.3486 0.5920 0.1154 0.125 Uiso 1 1 calc R U . . .
H17H H 0.3442 0.6291 0.0632 0.125 Uiso 1 1 calc R U . . .
C18A C 0.7660(2) 0.8708(3) 0.1052(4) 0.0493(16) Uani 1 1 d . . . . .
C18B C 0.7442(3) 0.8345(4) 0.0473(7) 0.068(2) Uani 1 1 d . . . . .
H18B H 0.7609 0.8262 0.0108 0.082 Uiso 1 1 calc R U . . .
C18C C 0.6994(3) 0.8106(3) 0.0423(7) 0.066(2) Uani 1 1 d . . . . .
H18C H 0.6859 0.7849 0.0067 0.079 Uiso 1 1 calc R U . . .
C18D C 0.6743(2) 0.8230(2) 0.0870(5) 0.0461(14) Uani 1 1 d . . . . .
C18E C 0.6949(3) 0.8598(4) 0.1406(7) 0.076(3) Uani 1 1 d . . . . .
C18F C 0.7406(3) 0.8832(3) 0.1502(6) 0.064(2) Uani 1 1 d . . . . .
H18F H 0.7538 0.9079 0.1886 0.077 Uiso 1 1 calc R U . . .
C18H C 0.6090(3) 0.7693(3) 0.0166(6) 0.061(2) Uani 1 1 d . . . . .
H18A H 0.6152 0.7455 0.0286 0.073 Uiso 1 1 calc R U . . .
H18D H 0.6206 0.7814 -0.0439 0.073 Uiso 1 1 calc R U . . .
C18I C 0.8148(2) 0.8959(4) 0.1107(6) 0.068(2) Uani 1 1 d . . . . .
H18E H 0.8271 0.8945 0.0524 0.102 Uiso 1 1 calc R U . . .
H18G H 0.8246 0.8834 0.1577 0.102 Uiso 1 1 calc R U . . .
H18H H 0.8245 0.9264 0.1255 0.102 Uiso 1 1 calc R U . . .
C134 C 0.8185(3) 0.4885(3) 0.4404(9) 0.074(3) Uani 1 1 d . . . . .
H134 H 0.8426 0.5017 0.4003 0.089 Uiso 1 1 calc R U . . .
C171 C 0.7238(3) 0.5228(3) 0.3946(6) 0.0588(19) Uani 1 1 d . . . . .
H17I H 0.7309 0.5087 0.3460 0.088 Uiso 1 1 calc R U . . .
H17J H 0.6939 0.5168 0.3871 0.088 Uiso 1 1 calc R U . . .
H17K H 0.7267 0.5116 0.4531 0.088 Uiso 1 1 calc R U . . .
N1I N 0.4807(4) 0.5588(5) 0.9246(7) 0.090(3) Uani 1 1 d . . . . .
H1I H 0.4510 0.5325 0.9214 0.108 Uiso 1 1 calc R U . . .
N2I N 0.2573(4) 0.3698(3) 0.8771(7) 0.091(3) Uani 1 1 d D . . . .
H2I H 0.2308 0.3593 0.8385 0.109 Uiso 1 1 calc R U . . .
N3I N 0.3817(4) 0.4638(3) 0.3965(7) 0.083(3) Uani 1 1 d . . . . .
H3I H 0.4068 0.4941 0.4006 0.099 Uiso 1 1 calc R U . . .
N4I N 0.5591(3) 0.6921(4) 0.4598(7) 0.081(2) Uani 1 1 d . . . . .
H4I H 0.5423 0.6879 0.4028 0.097 Uiso 1 1 calc R U . . .
N7L N 0.6984(8) 0.5810(9) 0.6653(12) 0.163(8) Uani 1 1 d D U . . .
H7L H 0.7006 0.6052 0.7036 0.195 Uiso 1 1 calc R U . . .
N8L N 0.8908(4) 0.5435(6) 0.6156(8) 0.120(6) Uani 1 1 d . . . . .
H8L H 0.8726 0.5300 0.6706 0.145 Uiso 1 1 calc R U . . .
N9L N 0.8184(8) 0.5879(4) 0.1225(9) 0.223(15) Uani 1 1 d D U . . .
H9L H 0.7902 0.5878 0.1234 0.268 Uiso 0.7 1 calc R U P . .
N10L N 0.5843(4) 0.5478(5) 0.2091(8) 0.092(3) Uani 1 1 d D . . . .
H10L H 0.5757 0.5294 0.1534 0.111 Uiso 1 1 calc R U . . .
N13I N 0.7708(7) 0.7135(6) -0.0879(12) 0.129(5) Uani 1 1 d D U . . .
H13K H 0.7399 0.6935 -0.1061 0.155 Uiso 1 1 calc R U . . .
N14I N 0.7466(4) 0.8088(3) 0.3743(11) 0.107(4) Uani 1 1 d . . . . .
H14K H 0.7538 0.8399 0.3722 0.128 Uiso 1 1 calc R U . . .
N15I N 0.8033(3) 1.0409(3) 0.3289(8) 0.078(2) Uani 1 1 d . . . . .
H15K H 0.8152 1.0347 0.3846 0.094 Uiso 1 1 calc R U . . .
O1G O 0.3532(2) 0.6256(2) 0.7935(4) 0.0594(14) Uani 1 1 d . . . . .
H1G H 0.3600 0.6519 0.7962 0.089 Uiso 1 1 calc R U . . .
O2G O 0.2830(2) 0.5515(2) 0.7390(4) 0.0590(14) Uani 1 1 d . . . . .
H2G H 0.2855 0.5661 0.7857 0.089 Uiso 1 1 calc R U . . .
O3G O 0.30788(19) 0.5765(2) 0.5730(4) 0.0593(13) Uani 1 1 d . . . . .
H3G H 0.2927 0.5840 0.5426 0.089 Uiso 1 1 calc R U . . .
O4G O 0.3749(2) 0.6510(2) 0.6208(5) 0.0609(14) Uani 1 1 d . . . . .
H4G H 0.3704 0.6461 0.6765 0.091 Uiso 1 1 calc R U . . .
O5A O 0.5364(3) 0.5679(3) 0.5043(7) 0.094(3) Uani 1 1 d . . . . .
O5B O 0.5255(4) 0.4952(3) 0.4967(7) 0.103(3) Uani 1 1 d . . . . .
O5C O 0.5663(3) 0.5431(3) 0.6197(8) 0.098(3) Uani 1 1 d . . . . .
O5G O 0.4926(2) 0.45381(19) 0.6705(4) 0.0565(13) Uani 1 1 d . . . . .
O6A O 0.4818(3) 0.3455(2) 0.4535(5) 0.0739(17) Uani 1 1 d . . . . .
O6B O 0.4349(2) 0.2981(3) 0.5712(5) 0.0775(19) Uani 1 1 d . . . . .
O6C O 0.4655(4) 0.2720(3) 0.4589(7) 0.106(3) Uani 1 1 d . . . . .
O6G O 0.5064(2) 0.3779(2) 0.6489(4) 0.0584(13) Uani 1 1 d . . . . .
O7G O 0.6408(2) 0.3970(3) 0.5001(6) 0.090(3) Uani 1 1 d . . . . .
H7G H 0.6151 0.3840 0.4809 0.135 Uiso 1 1 calc R U . . .
O8G O 0.7100(3) 0.3934(2) 0.4474(7) 0.082(2) Uani 1 1 d . . . . .
H8G H 0.7168 0.3748 0.4324 0.123 Uiso 1 1 calc R U . . .
O9G O 0.6868(3) 0.3957(2) 0.2803(8) 0.088(2) Uani 1 1 d . . . . .
H9G H 0.6622 0.3936 0.2795 0.132 Uiso 1 1 calc R U . . .
O10G O 0.6130(2) 0.3931(2) 0.3331(6) 0.0745(19) Uani 1 1 d . . . . .
H10J H 0.6319 0.3901 0.3047 0.112 Uiso 1 1 calc R U . . .
O11A O 0.7244(3) 0.6507(3) 0.2246(7) 0.091(3) Uani 1 1 d . . . . .
O11B O 0.7592(4) 0.7080(3) 0.3355(8) 0.097(3) Uani 1 1 d . . . . .
O11C O 0.7975(3) 0.7049(3) 0.2166(7) 0.103(3) Uani 1 1 d . . . . .
O11G O 0.8425(2) 0.7067(2) 0.3810(4) 0.0649(15) Uani 1 1 d . . . . .
O12A O 0.9611(3) 0.7871(3) 0.1613(5) 0.081(2) Uani 1 1 d . . . . .
O12B O 1.0042(3) 0.7803(3) 0.2797(6) 0.084(2) Uani 1 1 d . . . . .
O12C O 1.0368(4) 0.8332(5) 0.1602(8) 0.114(4) Uani 1 1 d . . . . .
O12G O 0.9299(2) 0.7884(2) 0.3555(5) 0.0632(14) Uani 1 1 d . . . . .
O13G O 0.9326(2) 0.8961(3) 0.0347(7) 0.103(4) Uani 1 1 d . . . . .
H13J H 0.9326 0.9024 0.0894 0.154 Uiso 1 1 calc R U . . .
O14G O 0.9363(2) 0.9225(3) 0.2021(6) 0.0752(18) Uani 1 1 d . . . . .
H14J H 0.9379 0.9468 0.1960 0.113 Uiso 1 1 calc R U . . .
O15G O 0.94347(17) 0.9961(2) 0.1549(6) 0.078(2) Uani 1 1 d . . . . .
H15J H 0.9396 0.9845 0.1038 0.117 Uiso 1 1 calc R U . . .
O16G O 0.93825(19) 0.9705(3) -0.0166(6) 0.085(2) Uani 1 1 d . . . . .
H16G H 0.9341 0.9461 0.0002 0.128 Uiso 1 1 calc R U . . .
O17A O 0.5338(2) 0.6875(2) 0.2875(5) 0.0652(15) Uani 1 1 d . . . . .
O17B O 0.5385(2) 0.6448(2) 0.1676(5) 0.0694(17) Uani 1 1 d . . . . .
O17C O 0.4789(3) 0.6118(3) 0.2759(6) 0.081(2) Uani 1 1 d . . . . .
O17G O 0.54214(17) 0.72291(18) 0.0935(4) 0.0534(12) Uani 1 1 d . . . . .
O18A O 0.6936(3) 0.9194(4) 0.2408(12) 0.139(6) Uani 1 1 d . . . . .
O18B O 0.6429(5) 0.8934(4) 0.1207(10) 0.120(4) Uani 1 1 d . . . . .
O18C O 0.6317(2) 0.8498(4) 0.2398(8) 0.108(3) Uani 1 1 d . U . . .
O18G O 0.62953(16) 0.80221(18) 0.0829(4) 0.0550(13) Uani 1 1 d . . . . .
S5A S 0.53139(9) 0.53059(9) 0.5556(2) 0.0794(8) Uani 1 1 d . . . . .
S6A S 0.47148(11) 0.30882(9) 0.51049(17) 0.0744(6) Uani 1 1 d . . . . .
S11A S 0.76437(9) 0.68027(7) 0.2743(2) 0.0754(7) Uani 1 1 d . . . . .
S12A S 0.99937(9) 0.80892(10) 0.21831(19) 0.0729(6) Uani 1 1 d . . . . .
S17A S 0.51004(7) 0.65068(7) 0.22572(16) 0.0591(5) Uani 1 1 d . . . . .
S18A S 0.66322(9) 0.88154(9) 0.1911(2) 0.0825(8) Uani 1 1 d . . . . .
Cl1 Cl 0.8044(2) 0.8398(3) 0.6641(5) 0.194(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3559(4) 0.4967(2) 0.1152(4) 0.205(5) Uani 1 1 d . . . . .
C7N C 0.7426(9) 0.587(2) 0.640(3) 0.25(2) Uani 1 1 d D U . . .
H7N1 H 0.7622 0.6172 0.6222 0.376 Uiso 1 1 calc R U . . .
H7N2 H 0.7392 0.5677 0.5889 0.376 Uiso 1 1 calc R U . . .
H7N3 H 0.7549 0.5796 0.6916 0.376 Uiso 1 1 calc R U . . .
C16H C 0.7886(5) 0.9496(9) -0.1982(8) 0.139(9) Uani 1 1 d . . . . .
H16D H 0.7937 0.9789 -0.2137 0.167 Uiso 1 1 calc R U . A 1
H16E H 0.7872 0.9346 -0.2555 0.167 Uiso 1 1 calc R U . A 1
C16L C 0.7400(5) 0.9254(9) -0.0660(9) 0.122(7) Uani 1 1 d . U . . .
H16H H 0.7655 0.9311 -0.0299 0.183 Uiso 1 1 calc R U . B 1
H16I H 0.7158 0.8964 -0.0517 0.183 Uiso 1 1 calc R U . B 1
H16J H 0.7316 0.9472 -0.0519 0.183 Uiso 1 1 calc R U . B 1
C16M C 0.7182(11) 0.9392(13) -0.205(2) 0.192(12) Uani 1 1 d D U . . .
H16K H 0.6903 0.9125 -0.2153 0.287 Uiso 1 1 calc R U . C 1
H16L H 0.7307 0.9534 -0.2624 0.287 Uiso 1 1 calc R U . C 1
H16M H 0.7134 0.9589 -0.1662 0.287 Uiso 1 1 calc R U . C 1
N16X N 0.7499(7) 0.9276(15) -0.1567(14) 0.161(18) Uani 0.6 1 d D . P D 1
H16X H 0.7391 0.8966 -0.1741 0.194 Uiso 0.6 1 calc R U P D 1
N16I N 0.7509(9) 0.9556(9) -0.1350(18) 0.076(6) Uiso 0.4 1 d D U P D 2
H160 H 0.7605 0.9860 -0.1147 0.091 Uiso 0.4 1 calc R U P D 2
O1W O 0.4599(4) 0.5425(4) 0.3946(8) 0.106(3) Uani 1 1 d . . . . .
O2W O 0.5614(4) 0.5191(5) 0.8053(8) 0.120(4) Uani 1 1 d . . . . .
O3W O 0.8802(4) 0.7121(3) 0.1868(9) 0.116(4) Uani 1 1 d . . . . .
O4W O 0.6182(3) 0.7632(4) 0.2781(11) 0.122(4) Uani 1 1 d . . . . .
O5W O 0.7510(5) 0.8910(5) 0.3787(9) 0.125(4) Uani 1 1 d . . . . .
O7W O 0.6231(5) 0.8654(5) -0.056(2) 0.192(10) Uani 1 1 d . . . . .
O14W O 0.9524(3) 0.5462(4) 0.8207(8) 0.119(4) Uani 1 1 d . . . . .
O8W O 0.4038(5) 0.4813(6) 0.9459(7) 0.082(3) Uani 0.6 1 d . . P . .
O9W O 0.7750(6) 0.7098(5) 0.5281(9) 0.090(4) Uani 0.6 1 d . . P . .
O10W O 0.9423(6) 0.6926(6) 0.2716(12) 0.088(4) Uiso 0.5 1 d . . P . .
O11W O 0.7401(5) 0.5934(5) 0.1123(11) 0.078(4) Uiso 0.5 1 d . . P . .
O12W O 0.6911(6) 0.6926(6) 0.1113(11) 0.066(4) Uiso 0.4 1 d . . P . .
O13W O 0.6292(5) 0.7030(5) 0.1969(10) 0.058(3) Uiso 0.4 1 d . . P . .
Cl3 Cl 0.8509(7) 0.7889(10) 0.5986(12) 0.339(12) Uani 1 1 d . . . . .
Cl4A Cl 0.5730(6) 0.6848(6) 0.8033(11) 0.150(4) Uiso 0.45 1 d . . P E 1
Cl4B Cl 0.5767(6) 0.742(2) 0.764(4) 0.60(7) Uani 0.55 1 d . . P F 2
Cl5A Cl 0.9615(7) 0.7441(8) 0.6086(15) 0.208(8) Uani 0.5 1 d . . P G 1
Cl5B Cl 0.8915(9) 0.7460(11) 0.6973(12) 0.290(19) Uani 0.5 1 d . . P H 2
Cl6A Cl 0.6858(5) 0.5305(5) 0.9516(10) 0.128(3) Uiso 0.4 1 d . . P I 1
Cl6B Cl 0.6555(6) 0.4811(8) 0.9355(11) 0.226(9) Uani 0.6 1 d . . P J 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C1F 1.309(17) . ?
C1A C1B 1.412(16) . ?
C1A C1H 1.538(12) . ?
C1B C1C 1.400(11) . ?
C1C C1D 1.377(14) . ?
C1C C4Z 1.513(14) . ?
C1D O1G 1.352(10) . ?
C1D C1E 1.442(14) . ?
C1E C1F 1.441(12) . ?
C1E C1Z 1.558(15) . ?
C1H N1I 1.579(17) . ?
C1L N1I 1.487(13) . ?
C1M N1I 1.440(19) . ?
C1Z C2C 1.460(14) . ?
C2A C2B 1.355(15) . ?
C2A C2F 1.409(14) . ?
C2A C2H 1.509(14) . ?
C2B C2C 1.371(13) . ?
C2C C2D 1.414(13) . ?
C2D O2G 1.378(11) . ?
C2D C2E 1.412(13) . ?
C2E C2F 1.380(14) . ?
C2E C2Z 1.518(12) . ?
C2H N2I 1.530(15) . ?
C2L N2I 1.58(2) . ?
C2M N2I 1.53(2) . ?
C2Z C3E 1.500(12) . ?
C3A C3F 1.332(13) . ?
C3A C3B 1.403(13) . ?
C3A C3H 1.510(13) . ?
C3B C3C 1.384(12) . ?
C3C C3D 1.385(12) . ?
C3C C3Z 1.518(12) . ?
C3D O3G 1.373(10) . ?
C3D C3E 1.412(12) . ?
C3E C3F 1.389(13) . ?
C3H N3I 1.453(14) . ?
C3L N3I 1.499(18) . ?
C3M N3I 1.569(18) . ?
C3Z C4E 1.522(11) . ?
C4A C4B 1.411(13) . ?
C4A C4F 1.422(12) . ?
C4A C4H 1.492(12) . ?
C4B C4C 1.392(12) . ?
C4C C4D 1.379(12) . ?
C4C C4Z 1.524(12) . ?
C4D O4G 1.352(10) . ?
C4D C4E 1.403(13) . ?
C4E C4F 1.373(12) . ?
C4H N4I 1.475(13) . ?
C4L N4I 1.542(19) . ?
C4M N4I 1.498(19) . ?
C5A C5B 1.393(11) . ?
C5A C5F 1.403(9) . ?
C5A C5I 1.490(9) . ?
C5B C5C 1.371(11) . ?
C5C C5D 1.392(10) . ?
C5C S5A 1.750(7) . ?
C5D O5G 1.370(8) . ?
C5D C5E 1.424(10) . ?
C5E C5F 1.387(11) . ?
C5H O5G 1.430(8) . ?
C5H C6H 1.525(11) . ?
C6A C6B 1.39(2) . ?
C6A C6F 1.40(2) . ?
C6A C6I 1.554(16) . ?
C6B C6C 1.360(16) . ?
C6C C6D 1.418(14) . ?
C6D O6G 1.346(10) . ?
C6D C6E 1.371(16) . ?
C6E C6F 1.389(14) . ?
C6E S6A 1.780(12) . ?
C6H O6G 1.434(11) . ?
C7A C7I 1.36(3) . ?
C7A C7F 1.38(2) . ?
C7A C7B 1.40(2) . ?
C7B C7C 1.34(2) . ?
C7C C7D 1.390(16) . ?
C7C C10Z 1.551(16) . ?
C7D C7E 1.351(17) . ?
C7D O7G 1.381(17) . ?
C7E C7F 1.42(2) . ?
C7E C7Z 1.517(14) . ?
C7I N7L 1.54(4) . ?
C7M N7L 1.54(3) . ?
C7Z C8C 1.496(14) . ?
C8A C8B 1.370(16) . ?
C8A C134 1.375(18) . ?
C8A C8I 1.528(19) . ?
C8B C8C 1.484(17) . ?
C8C C8D 1.390(18) . ?
C8D C8F 1.388(14) . ?
C8D O8G 1.411(15) . ?
C8F C134 1.334(16) . ?
C8F C8Z 1.494(17) . ?
C8I N8L 1.469(16) . ?
C8M N8L 1.52(3) . ?
C8N N8L 1.58(3) . ?
C8Z C9C 1.559(19) . ?
C9A C9B 1.39(2) . ?
C9A C9F 1.43(2) . ?
C9A C9I 1.450(19) . ?
C9B C9C 1.326(17) . ?
C9C C9D 1.420(18) . ?
C9D C9E 1.335(19) . ?
C9D O9G 1.363(14) . ?
C9E C9F 1.438(15) . ?
C9E C9Z 1.54(2) . ?
C9I N9L 1.47(2) . ?
C9M N9L 1.41(2) . ?
C9N N9L 1.525(19) . ?
C9Z C10C 1.480(19) . ?
C10A C10B 1.40(2) . ?
C10A C10F 1.41(2) . ?
C10A C10I 1.469(13) . ?
C10B C10C 1.413(15) . ?
C10C C10D 1.378(15) . ?
C10D O10G 1.397(10) . ?
C10D C10E 1.409(16) . ?
C10E C10F 1.371(16) . ?
C10E C10Z 1.531(14) . ?
C10I N10L 1.518(15) . ?
C10M N10L 1.57(3) . ?
C10N N10L 1.479(17) . ?
C11A C11B 1.347(12) . ?
C11A C11F 1.416(13) . ?
C11A C171 1.526(13) . ?
C11B C11C 1.441(12) . ?
C11C C11D 1.410(12) . ?
C11C S11A 1.785(9) . ?
C11D O11G 1.314(12) . ?
C11D C11E 1.439(13) . ?
C11E C11F 1.332(15) . ?
C11H O11G 1.419(11) . ?
C11H C12H 1.519(15) . ?
C12A C12B 1.34(2) . ?
C12A C12I 1.460(18) . ?
C12A C12F 1.46(2) . ?
C12B C12C 1.386(15) . ?
C12C C12D 1.383(14) . ?
C12C S12A 1.772(10) . ?
C12D O12G 1.395(11) . ?
C12D C12E 1.395(13) . ?
C12E C12F 1.344(19) . ?
C12H O12G 1.365(15) . ?
C13A C13B 1.36(2) . ?
C13A C13F 1.37(2) . ?
C13A C13H 1.606(19) . ?
C13B C13C 1.404(16) . ?
C13C C13D 1.38(2) . ?
C13C C16Z 1.50(2) . ?
C13D C13E 1.38(2) . ?
C13D O13G 1.408(12) . ?
C13E C13F 1.409(16) . ?
C13E C13Z 1.42(2) . ?
C13H N13I 1.42(3) . ?
C13L N13I 1.46(3) . ?
C13M N13I 1.61(2) . ?
C13Z C14E 1.544(16) . ?
C14A C14F 1.354(17) . ?
C14A C14B 1.419(12) . ?
C14A C14H 1.485(19) . ?
C14B C14C 1.400(15) . ?
C14C C14D 1.405(14) . ?
C14C C14Z 1.547(11) . ?
C14D C14E 1.374(14) . ?
C14D O14G 1.410(13) . ?
C14E C14F 1.419(17) . ?
C14H N14I 1.56(2) . ?
C14L N14I 1.38(2) . ?
C14M N14I 1.53(3) . ?
C14Z C15E 1.531(13) . ?
C15A C15B 1.368(15) . ?
C15A C15F 1.418(13) . ?
C15A C15H 1.447(14) . ?
C15B C15C 1.436(14) . ?
C15C C15D 1.348(14) . ?
C15C C15Z 1.492(14) . ?
C15D O15G 1.403(10) . ?
C15D C15E 1.417(13) . ?
C15E C15F 1.358(13) . ?
C15H N15I 1.561(13) . ?
C15L N15I 1.471(15) . ?
C15M N15I 1.544(18) . ?
C15Z C16C 1.551(18) . ?
C16A C16F 1.36(3) . ?
C16A C16B 1.36(2) . ?
C16A C16H 1.50(2) . ?
C16B C16C 1.423(18) . ?
C16C C16D 1.30(2) . ?
C16D C16E 1.37(2) . ?
C16D O16G 1.450(13) . ?
C16E C16F 1.45(2) . ?
C16E C16Z 1.53(3) . ?
C17A C17F 1.329(16) . ?
C17A C17B 1.388(14) . ?
C17A C17I 1.526(11) . ?
C17B C17C 1.374(10) . ?
C17C C17D 1.410(12) . ?
C17C S17A 1.760(8) . ?
C17D O17G 1.351(9) . ?
C17D C17E 1.423(10) . ?
C17E C17F 1.411(11) . ?
C17H O17G 1.433(10) . ?
C17H C18H 1.490(11) . ?
C18A C18F 1.358(13) . ?
C18A C18B 1.413(11) . ?
C18A C18I 1.503(10) . ?
C18B C18C 1.383(13) . ?
C18C C18D 1.348(12) . ?
C18D O18G 1.378(9) . ?
C18D C18E 1.383(11) . ?
C18E C18F 1.413(11) . ?
C18E S18A 1.812(11) . ?
C18H O18G 1.418(10) . ?
N7L C7N 1.52(2) . ?
O5A S5A 1.458(6) . ?
O5B S5A 1.457(11) . ?
O5C S5A 1.443(12) . ?
O6A S6A 1.437(7) . ?
O6B S6A 1.464(8) . ?
O6C S6A 1.435(10) . ?
O11A S11A 1.473(9) . ?
O11B S11A 1.416(10) . ?
O11C S11A 1.359(10) . ?
O12A S12A 1.450(9) . ?
O12B S12A 1.436(9) . ?
O12C S12A 1.451(10) . ?
O17A S17A 1.468(7) . ?
O17B S17A 1.418(8) . ?
O17C S17A 1.466(8) . ?
O18A S18A 1.435(11) . ?
O18B S18A 1.445(14) . ?
O18C S18A 1.335(12) . ?
C16H N16X 1.34(3) . ?
C16H N16I 1.73(3) . ?
C16L N16X 1.38(3) . ?
C16L N16I 1.39(3) . ?
C16M N16I 1.44(2) . ?
C16M N16X 1.55(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
C1F C1A C1B 120.0(8) . . ?
C1F C1A C1H 120.3(11) . . ?
C1B C1A C1H 119.6(11) . . ?
C1C C1B C1A 119.0(9) . . ?
C1D C1C C1B 121.3(10) . . ?
C1D C1C C4Z 119.4(8) . . ?
C1B C1C C4Z 119.3(9) . . ?
O1G C1D C1C 122.8(9) . . ?
O1G C1D C1E 117.0(8) . . ?
C1C C1D C1E 120.2(7) . . ?
C1F C1E C1D 115.1(8) . . ?
C1F C1E C1Z 122.8(9) . . ?
C1D C1E C1Z 121.9(7) . . ?
C1A C1F C1E 124.4(9) . . ?
C1A C1H N1I 107.7(8) . . ?
C2C C1Z C1E 111.9(7) . . ?
C2B C2A C2F 118.1(9) . . ?
C2B C2A C2H 124.2(9) . . ?
C2F C2A C2H 117.7(9) . . ?
C2A C2B C2C 123.7(8) . . ?
C2B C2C C2D 117.4(8) . . ?
C2B C2C C1Z 121.0(8) . . ?
C2D C2C C1Z 121.5(9) . . ?
O2G C2D C2E 118.7(7) . . ?
O2G C2D C2C 119.9(8) . . ?
C2E C2D C2C 121.4(8) . . ?
C2F C2E C2D 117.3(8) . . ?
C2F C2E C2Z 121.0(9) . . ?
C2D C2E C2Z 121.7(8) . . ?
C2E C2F C2A 122.2(9) . . ?
C2A C2H N2I 111.0(10) . . ?
C3E C2Z C2E 114.1(7) . . ?
C3F C3A C3B 118.7(8) . . ?
C3F C3A C3H 122.1(9) . . ?
C3B C3A C3H 119.2(9) . . ?
C3C C3B C3A 122.0(8) . . ?
C3D C3C C3B 117.4(7) . . ?
C3D C3C C3Z 121.9(8) . . ?
C3B C3C C3Z 120.6(8) . . ?
O3G C3D C3C 118.6(7) . . ?
O3G C3D C3E 119.6(7) . . ?
C3C C3D C3E 121.8(8) . . ?
C3F C3E C3D 117.0(7) . . ?
C3F C3E C2Z 121.3(8) . . ?
C3D C3E C2Z 121.7(9) . . ?
C3A C3F C3E 123.2(8) . . ?
N3I C3H C3A 112.7(7) . . ?
C3C C3Z C4E 113.0(6) . . ?
C4B C4A C4F 118.2(8) . . ?
C4B C4A C4H 120.1(8) . . ?
C4F C4A C4H 121.6(8) . . ?
C4C C4B C4A 120.0(7) . . ?
C4D C4C C4B 120.8(8) . . ?
C4D C4C C4Z 120.7(7) . . ?
C4B C4C C4Z 118.4(7) . . ?
O4G C4D C4C 120.4(8) . . ?
O4G C4D C4E 119.5(7) . . ?
C4C C4D C4E 120.1(7) . . ?
C4F C4E C4D 119.9(7) . . ?
C4F C4E C3Z 118.9(8) . . ?
C4D C4E C3Z 121.1(7) . . ?
C4E C4F C4A 120.9(8) . . ?
N4I C4H C4A 114.0(7) . . ?
C1C C4Z C4C 110.9(6) . . ?
C5B C5A C5F 117.7(6) . . ?
C5B C5A C5I 121.9(6) . . ?
C5F C5A C5I 120.3(7) . . ?
C5C C5B C5A 122.2(7) . . ?
C5B C5C C5D 119.8(7) . . ?
C5B C5C S5A 120.5(6) . . ?
C5D C5C S5A 119.7(5) . . ?
O5G C5D C5C 117.6(6) . . ?
O5G C5D C5E 122.8(6) . . ?
C5C C5D C5E 119.6(6) . . ?
C5F C5E C5D 118.8(6) . . ?
C5E C5F C5A 121.5(7) . . ?
O5G C5H C6H 108.0(6) . . ?
C6B C6A C6F 119.4(11) . . ?
C6B C6A C6I 119.3(16) . . ?
C6F C6A C6I 121.3(19) . . ?
C6C C6B C6A 120.2(13) . . ?
C6B C6C C6D 120.8(14) . . ?
O6G C6D C6E 117.1(9) . . ?
O6G C6D C6C 123.8(10) . . ?
C6E C6D C6C 119.0(9) . . ?
C6D C6E C6F 120.3(12) . . ?
C6D C6E S6A 122.2(7) . . ?
C6F C6E S6A 117.4(11) . . ?
C6E C6F C6A 120.2(15) . . ?
O6G C6H C5H 107.8(7) . . ?
C7I C7A C7F 121.5(16) . . ?
C7I C7A C7B 119.0(15) . . ?
C7F C7A C7B 119.5(19) . . ?
C7C C7B C7A 121.0(12) . . ?
C7B C7C C7D 117.6(11) . . ?
C7B C7C C10Z 120.4(11) . . ?
C7D C7C C10Z 121.9(13) . . ?
C7E C7D O7G 115.5(11) . . ?
C7E C7D C7C 126.0(14) . . ?
O7G C7D C7C 118.4(11) . . ?
C7D C7E C7F 114.9(11) . . ?
C7D C7E C7Z 126.0(16) . . ?
C7F C7E C7Z 119.1(12) . . ?
C7A C7F C7E 120.9(14) . . ?
C7A C7I N7L 116.1(14) . . ?
C8C C7Z C7E 112.4(8) . . ?
C8B C8A C134 121.9(11) . . ?
C8B C8A C8I 117.5(12) . . ?
C134 C8A C8I 120.6(11) . . ?
C8A C8B C8C 116.7(11) . . ?
C8D C8C C8B 118.1(9) . . ?
C8D C8C C7Z 124.0(11) . . ?
C8B C8C C7Z 117.9(12) . . ?
C8C C8D C8F 121.6(11) . . ?
C8C C8D O8G 118.1(9) . . ?
C8F C8D O8G 120.3(11) . . ?
C134 C8F C8D 119.2(11) . . ?
C134 C8F C8Z 121.3(10) . . ?
C8D C8F C8Z 119.4(10) . . ?
N8L C8I C8A 114.8(12) . . ?
C8F C8Z C9C 111.6(6) . . ?
C9B C9A C9F 117.0(11) . . ?
C9B C9A C9I 127.0(16) . . ?
C9F C9A C9I 116.1(16) . . ?
C9C C9B C9A 123.7(14) . . ?
C9B C9C C9D 119.9(14) . . ?
C9B C9C C8Z 118.3(12) . . ?
C9D C9C C8Z 121.8(10) . . ?
C9E C9D O9G 118.6(12) . . ?
C9E C9D C9C 120.3(11) . . ?
O9G C9D C9C 121.0(13) . . ?
C9D C9E C9F 120.3(13) . . ?
C9D C9E C9Z 122.1(10) . . ?
C9F C9E C9Z 117.3(12) . . ?
C9A C9F C9E 118.8(13) . . ?
C9A C9I N9L 119.2(9) . . ?
C10C C9Z C9E 113.1(8) . . ?
C10B C10A C10F 120.7(9) . . ?
C10B C10A C10I 117.9(14) . . ?
C10F C10A C10I 121.4(15) . . ?
C10A C10B C10C 120.1(11) . . ?
C10D C10C C10B 117.0(12) . . ?
C10D C10C C9Z 125.2(9) . . ?
C10B C10C C9Z 117.8(10) . . ?
C10C C10D O10G 118.5(10) . . ?
C10C C10D C10E 124.2(8) . . ?
O10G C10D C10E 117.2(8) . . ?
C10F C10E C10D 117.8(10) . . ?
C10F C10E C10Z 121.2(12) . . ?
C10D C10E C10Z 121.0(9) . . ?
C10E C10F C10A 120.2(12) . . ?
C10A C10I N10L 111.5(10) . . ?
C10E C10Z C7C 110.7(9) . . ?
C11B C11A C11F 116.8(8) . . ?
C11B C11A C171 123.3(8) . . ?
C11F C11A C171 119.9(7) . . ?
C11A C11B C11C 122.7(8) . . ?
C11D C11C C11B 121.0(8) . . ?
C11D C11C S11A 118.2(7) . . ?
C11B C11C S11A 120.7(6) . . ?
O11G C11D C11C 118.5(8) . . ?
O11G C11D C11E 128.6(8) . . ?
C11C C11D C11E 112.9(9) . . ?
C11F C11E C11D 125.3(9) . . ?
C11E C11F C11A 121.2(7) . . ?
O11G C11H C12H 110.5(9) . . ?
C12B C12A C12I 129(2) . . ?
C12B C12A C12F 115.0(10) . . ?
C12I C12A C12F 116.1(17) . . ?
C12A C12B C12C 123.7(13) . . ?
C12D C12C C12B 120.2(10) . . ?
C12D C12C S12A 120.1(7) . . ?
C12B C12C S12A 119.7(9) . . ?
C12C C12D O12G 120.0(8) . . ?
C12C C12D C12E 118.6(9) . . ?
O12G C12D C12E 121.4(10) . . ?
C12F C12E C12D 120.3(12) . . ?
C12E C12F C12A 122.2(11) . . ?
O12G C12H C11H 111.2(9) . . ?
C13B C13A C13F 120.6(12) . . ?
C13B C13A C13H 120.3(14) . . ?
C13F C13A C13H 119.1(15) . . ?
C13A C13B C13C 121.7(13) . . ?
C13D C13C C13B 114.7(13) . . ?
C13D C13C C16Z 124.1(10) . . ?
C13B C13C C16Z 121.2(12) . . ?
C13C C13D C13E 127.0(9) . . ?
C13C C13D O13G 116.8(14) . . ?
C13E C13D O13G 115.9(12) . . ?
C13D C13E C13F 113.9(13) . . ?
C13D C13E C13Z 125.3(11) . . ?
C13F C13E C13Z 120.8(15) . . ?
C13A C13F C13E 122.0(15) . . ?
N13I C13H C13A 113.7(17) . . ?
C13E C13Z C14E 114.1(8) . . ?
C14F C14A C14B 120.3(11) . . ?
C14F C14A C14H 121.7(8) . . ?
C14B C14A C14H 118.0(10) . . ?
C14C C14B C14A 118.1(10) . . ?
C14B C14C C14D 120.1(8) . . ?
C14B C14C C14Z 121.4(9) . . ?
C14D C14C C14Z 118.5(9) . . ?
C14E C14D C14C 121.8(10) . . ?
C14E C14D O14G 118.9(9) . . ?
C14C C14D O14G 119.2(8) . . ?
C14D C14E C14F 117.1(9) . . ?
C14D C14E C13Z 123.8(11) . . ?
C14F C14E C13Z 119.0(9) . . ?
C14A C14F C14E 122.5(8) . . ?
C14A C14H N14I 111.1(9) . . ?
C15E C14Z C14C 111.3(6) . . ?
C15B C15A C15F 117.5(8) . . ?
C15B C15A C15H 121.9(9) . . ?
C15F C15A C15H 120.5(8) . . ?
C15A C15B C15C 122.8(9) . . ?
C15D C15C C15B 116.7(9) . . ?
C15D C15C C15Z 123.8(9) . . ?
C15B C15C C15Z 119.5(10) . . ?
C15C C15D O15G 119.0(9) . . ?
C15C C15D C15E 122.7(8) . . ?
O15G C15D C15E 118.3(8) . . ?
C15F C15E C15D 118.8(9) . . ?
C15F C15E C14Z 121.3(9) . . ?
C15D C15E C14Z 119.9(8) . . ?
C15E C15F C15A 121.5(9) . . ?
C15A C15H N15I 115.3(8) . . ?
C15C C15Z C16C 111.9(8) . . ?
C16F C16A C16B 121.2(14) . . ?
C16F C16A C16H 116.9(17) . . ?
C16B C16A C16H 121.8(18) . . ?
C16A C16B C16C 118.7(15) . . ?
C16D C16C C16B 119.5(12) . . ?
C16D C16C C15Z 124.6(11) . . ?
C16B C16C C15Z 115.7(13) . . ?
C16C C16D C16E 124.9(12) . . ?
C16C C16D O16G 119.4(11) . . ?
C16E C16D O16G 115.7(12) . . ?
C16D C16E C16F 115.6(18) . . ?
C16D C16E C16Z 123.9(12) . . ?
C16F C16E C16Z 120.5(15) . . ?
C16A C16F C16E 120.1(16) . . ?
C13C C16Z C16E 112.8(8) . . ?
C17F C17A C17B 117.9(7) . . ?
C17F C17A C17I 121.7(10) . . ?
C17B C17A C17I 120.5(11) . . ?
C17C C17B C17A 123.3(9) . . ?
C17B C17C C17D 118.4(7) . . ?
C17B C17C S17A 121.1(7) . . ?
C17D C17C S17A 120.4(5) . . ?
O17G C17D C17C 118.3(6) . . ?
O17G C17D C17E 122.4(7) . . ?
C17C C17D C17E 119.2(6) . . ?
C17F C17E C17D 117.6(8) . . ?
C17A C17F C17E 123.6(8) . . ?
O17G C17H C18H 109.9(8) . . ?
C18F C18A C18B 116.4(7) . . ?
C18F C18A C18I 122.4(8) . . ?
C18B C18A C18I 121.1(8) . . ?
C18C C18B C18A 121.8(8) . . ?
C18D C18C C18B 121.4(8) . . ?
C18C C18D O18G 125.1(7) . . ?
C18C C18D C18E 117.8(7) . . ?
O18G C18D C18E 117.1(7) . . ?
C18D C18E C18F 121.4(9) . . ?
C18D C18E S18A 119.4(7) . . ?
C18F C18E S18A 118.9(7) . . ?
C18A C18F C18E 121.0(8) . . ?
O18G C18H C17H 110.0(7) . . ?
C8F C134 C8A 122.5(10) . . ?
C1M N1I C1L 110.3(12) . . ?
C1M N1I C1H 110.8(11) . . ?
C1L N1I C1H 105.5(10) . . ?
C2M N2I C2H 110.5(17) . . ?
C2M N2I C2L 105.4(18) . . ?
C2H N2I C2L 105.2(13) . . ?
C3H N3I C3L 112.9(11) . . ?
C3H N3I C3M 112.4(11) . . ?
C3L N3I C3M 109.0(13) . . ?
C4H N4I C4M 110.4(10) . . ?
C4H N4I C4L 108.1(9) . . ?
C4M N4I C4L 112.0(13) . . ?
C7N N7L C7M 100(2) . . ?
C7N N7L C7I 115(3) . . ?
C7M N7L C7I 102(3) . . ?
C8I N8L C8M 106.9(15) . . ?
C8I N8L C8N 111.5(15) . . ?
C8M N8L C8N 117.5(17) . . ?
C9M N9L C9I 120(2) . . ?
C9M N9L C9N 114.8(14) . . ?
C9I N9L C9N 113.3(12) . . ?
C10N N10L C10I 106.7(12) . . ?
C10N N10L C10M 107(2) . . ?
C10I N10L C10M 120(2) . . ?
C13H N13I C13L 111.8(18) . . ?
C13H N13I C13M 111(2) . . ?
C13L N13I C13M 126(2) . . ?
C14L N14I C14M 114.6(13) . . ?
C14L N14I C14H 117.7(15) . . ?
C14M N14I C14H 110.8(15) . . ?
C15L N15I C15M 113.1(12) . . ?
C15L N15I C15H 113.7(10) . . ?
C15M N15I C15H 108.5(10) . . ?
C5D O5G C5H 118.4(6) . . ?
C6D O6G C6H 114.4(7) . . ?
C11D O11G C11H 118.0(8) . . ?
C12H O12G C12D 117.8(7) . . ?
C17D O17G C17H 116.2(6) . . ?
C18D O18G C18H 117.0(6) . . ?
O5C S5A O5B 113.0(6) . . ?
O5C S5A O5A 111.4(6) . . ?
O5B S5A O5A 111.9(6) . . ?
O5C S5A C5C 106.1(5) . . ?
O5B S5A C5C 107.7(5) . . ?
O5A S5A C5C 106.3(4) . . ?
O6C S6A O6A 111.6(5) . . ?
O6C S6A O6B 112.4(7) . . ?
O6A S6A O6B 112.8(5) . . ?
O6C S6A C6E 107.9(7) . . ?
O6A S6A C6E 105.3(5) . . ?
O6B S6A C6E 106.3(4) . . ?
O11C S11A O11B 109.0(7) . . ?
O11C S11A O11A 111.1(6) . . ?
O11B S11A O11A 113.7(6) . . ?
O11C S11A C11C 110.8(5) . . ?
O11B S11A C11C 107.1(5) . . ?
O11A S11A C11C 105.0(4) . . ?
O12B S12A O12A 113.6(6) . . ?
O12B S12A O12C 113.5(6) . . ?
O12A S12A O12C 107.9(6) . . ?
O12B S12A C12C 107.9(4) . . ?
O12A S12A C12C 105.9(4) . . ?
O12C S12A C12C 107.6(7) . . ?
O17B S17A O17C 115.1(5) . . ?
O17B S17A O17A 112.0(4) . . ?
O17C S17A O17A 110.5(5) . . ?
O17B S17A C17C 107.1(4) . . ?
O17C S17A C17C 105.6(4) . . ?
O17A S17A C17C 105.9(4) . . ?
O18C S18A O18A 115.8(8) . . ?
O18C S18A O18B 107.8(8) . . ?
O18A S18A O18B 110.3(9) . . ?
O18C S18A C18E 107.4(6) . . ?
O18A S18A C18E 106.0(5) . . ?
O18B S18A C18E 109.4(7) . . ?
N16X C16H C16A 115.1(13) . . ?
C16A C16H N16I 113.9(12) . . ?
C16H N16X C16L 130(2) . . ?
C16H N16X C16M 108(3) . . ?
C16L N16X C16M 105(2) . . ?
C16L N16I C16M 111(3) . . ?
C16L N16I C16H 103.7(19) . . ?
C16M N16I C16H 95(2) . . ?

_refine_diff_density_max         0.929
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1002465'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_TAC4





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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C20 H28 Cl2 N2 O4.50'
_chemical_formula_weight         439.34

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.2900(10)
_cell_length_b                   30.628(2)
_cell_length_c                   10.624(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.29(3)
_cell_angle_gamma                90
_cell_volume                     4649.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)

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

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1856
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.997

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_source         synchrotron
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         22.797
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.763
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.763
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.763
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_number_total             3275
_reflns_number_gt                2103
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1328P)²+11.5698P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0029(7)
_refine_ls_number_reflns         3275
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2436
_refine_ls_wR_factor_gt          0.2089
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   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 -0.002 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.003 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1211 0.155 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.3512(3) 0.34902(19) -0.0433(5) 0.0361(14) Uani 1 d . .
C1B C 0.4320(4) 0.32751(19) -0.0809(5) 0.0376(14) Uani 1 d . .
H18 H 0.4728 0.3417 -0.1383 0.045 Uiso 1 calc . .
C1C C 0.4551(3) 0.28637(19) -0.0381(5) 0.0343(14) Uani 1 d . .
C1D C 0.3939(4) 0.26575(19) 0.0470(6) 0.0384(14) Uani 1 d . .
C1E C 0.3126(3) 0.28731(19) 0.0881(5) 0.0342(14) Uani 1 d . .
C1F C 0.2932(4) 0.32824(19) 0.0425(5) 0.0351(14) Uani 1 d . .
H15 H 0.2384 0.3428 0.0704 0.042 Uiso 1 calc . .
C2A C 0.7629(3) 0.33049(18) 0.0059(6) 0.0364(14) Uani 1 d . .
C2B C 0.7825(4) 0.31465(18) 0.1257(5) 0.0358(14) Uani 1 d . .
H10 H 0.8345 0.3261 0.171 0.043 Uiso 1 calc . .
C2C C 0.7278(3) 0.28247(18) 0.1809(5) 0.0345(14) Uani 1 d . .
C2D C 0.6510(3) 0.26655(17) 0.1113(5) 0.0337(14) Uani 1 d . .
C2E C 0.6288(3) 0.28201(18) -0.0083(5) 0.0324(13) Uani 1 d . .
C2F C 0.6857(3) 0.31445(18) -0.0579(5) 0.0349(14) Uani 1 d . .
H20 H 0.671 0.326 -0.1386 0.042 Uiso 1 calc . .
C2H C 0.8251(4) 0.3639(2) -0.0536(7) 0.0489(17) Uani 1 d . .
H9A H 0.8225 0.3604 -0.1461 0.059 Uiso 1 calc . .
H9B H 0.8904 0.3586 -0.0262 0.059 Uiso 1 calc . .
C1H C 0.3261(4) 0.39292(19) -0.0966(6) 0.0417(15) Uani 1 d . .
H11A H 0.2584 0.3982 -0.0834 0.05 Uiso 1 calc . .
H11B H 0.3373 0.3927 -0.1885 0.05 Uiso 1 calc . .
C1Z C 0.2498(3) 0.2666(2) 0.1878(5) 0.0366(14) Uani 1 d . .
H13A H 0.1837 0.2735 0.1679 0.044 Uiso 1 calc . .
H13B H 0.2572 0.2345 0.1848 0.044 Uiso 1 calc . .
C1L C 0.3681(5) 0.4331(2) 0.0995(6) 0.0534(17) Uani 1 d . .
H17A H 0.3024 0.4393 0.118 0.08 Uiso 1 calc . .
H17B H 0.4075 0.4566 0.1331 0.08 Uiso 1 calc . .
H17C H 0.3862 0.4053 0.1388 0.08 Uiso 1 calc . .
C2Z C 0.5459(3) 0.26480(19) -0.0792(5) 0.0347(13) Uani 1 d . .
H6A H 0.5412 0.2329 -0.0657 0.042 Uiso 1 calc . .
H6B H 0.555 0.2699 -0.1703 0.042 Uiso 1 calc . .
C1M C 0.3554(4) 0.4718(2) -0.1019(7) 0.0555(18) Uani 1 d . .
H23A H 0.3715 0.47 -0.1913 0.083 Uiso 1 calc . .
H23B H 0.39 0.496 -0.0629 0.083 Uiso 1 calc . .
H23C H 0.2881 0.477 -0.0934 0.083 Uiso 1 calc . .
C2M C 0.8102(6) 0.4192(2) 0.1160(10) 0.084(3) Uani 1 d . .
H25A H 0.7688 0.3999 0.1642 0.126 Uiso 1 calc . .
H25B H 0.7938 0.4497 0.1328 0.126 Uiso 1 calc . .
H25C H 0.8753 0.4139 0.1411 0.126 Uiso 1 calc . .
C2L C 0.8535(5) 0.4414(3) -0.0992(11) 0.100(4) Uani 1 d . .
H27A H 0.9198 0.4398 -0.0756 0.151 Uiso 1 calc . .
H27B H 0.8304 0.4711 -0.0847 0.151 Uiso 1 calc . .
H27C H 0.8462 0.434 -0.1884 0.151 Uiso 1 calc . .
N2I N 0.7988(3) 0.40994(18) -0.0210(7) 0.0649(19) Uani 1 d . .
H1I H 0.7311 0.4138 -0.0426 0.078 Uiso 1 calc . .
N1I N 0.3809(3) 0.43005(16) -0.0382(5) 0.0423(13) Uani 1 d . .
H2I H 0.4488 0.4245 -0.0542 0.051 Uiso 1 calc . .
O2G O 0.5974(2) 0.23295(13) 0.1580(4) 0.0402(10) Uani 1 d . .
H1 H 0.607 0.2305 0.2358 0.06 Uiso 1 calc . .
O1G O 0.4101(3) 0.22471(13) 0.0891(4) 0.0512(12) Uani 1 d . .
H2 H 0.4681 0.2205 0.0947 0.077 Uiso 1 calc . .
Cl1 Cl 0.59385(9) 0.42983(5) -0.08552(15) 0.0482(5) Uani 1 d . .
O1W O 0.4246(5) 0.1304(3) -0.8372(7) 0.064(2) Uani 0.66 d A 1
O2W O 0.5679(10) 0.3751(5) 0.1730(14) 0.068(4) Uiso 0.34 d B 2
O5W O 0 0.5085(3) -0.25 0.181(7) Uani 1 d . .
Cl2 Cl 0.03832(16) 0.35125(10) 0.1333(3) 0.0681(10) Uani 0.6 d C 1
Cl3 Cl 0.1121(2) 0.43607(14) 0.0243(4) 0.0464(10) Uani 0.4 d D 1
O3W O 0.1208(6) 0.4456(3) 0.1328(10) 0.077(3) Uani 0.6 d E 2
O4W O 0.1150(6) 0.4580(3) -0.1165(8) 0.030(2) Uiso 0.4 d F 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
C1A C1B 1.389(7) . ?
C1A C1F 1.390(7) . ?
C1A C1H 1.502(8) . ?
C1B C1C 1.379(8) . ?
C1C C1D 1.410(7) . ?
C1C C2Z 1.522(7) . ?
C1D O1G 1.354(7) . ?
C1D C1E 1.408(7) . ?
C1E C1F 1.372(8) . ?
C1E C1Z 1.529(7) . ?
C2A C2F 1.382(8) . ?
C2A C2B 1.390(8) . ?
C2A C2H 1.498(8) . ?
C2B C2C 1.390(8) . ?
C2C C2D 1.407(8) . ?
C2C C1Z 1.509(8) 2_655 ?
C2D O2G 1.377(6) . ?
C2D C2E 1.391(8) . ?
C2E C2F 1.390(8) . ?
C2E C2Z 1.496(8) . ?
C2H N2I 1.499(9) . ?
C1H N1I 1.512(8) . ?
C1Z C2C 1.509(8) 2_655 ?
C1L N1I 1.478(8) . ?
C1M N1I 1.492(8) . ?
C2M N2I 1.490(11) . ?
C2L N2I 1.496(9) . ?

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
C1B C1A C1F 118.1(5) . . ?
C1B C1A C1H 120.9(5) . . ?
C1F C1A C1H 121.0(5) . . ?
C1C C1B C1A 122.4(5) . . ?
C1B C1C C1D 118.2(5) . . ?
C1B C1C C2Z 120.3(5) . . ?
C1D C1C C2Z 121.4(5) . . ?
O1G C1D C1E 118.2(5) . . ?
O1G C1D C1C 121.5(5) . . ?
C1E C1D C1C 120.3(5) . . ?
C1F C1E C1D 119.0(5) . . ?
C1F C1E C1Z 120.3(5) . . ?
C1D C1E C1Z 120.6(5) . . ?
C1E C1F C1A 122.0(5) . . ?
C2F C2A C2B 118.8(5) . . ?
C2F C2A C2H 120.7(5) . . ?
C2B C2A C2H 120.5(5) . . ?
C2C C2B C2A 121.5(5) . . ?
C2B C2C C2D 117.6(5) . . ?
C2B C2C C1Z 120.1(5) . 2_655 ?
C2D C2C C1Z 122.4(5) . 2_655 ?
O2G C2D C2E 117.3(5) . . ?
O2G C2D C2C 120.2(5) . . ?
C2E C2D C2C 122.4(5) . . ?
C2F C2E C2D 117.3(5) . . ?
C2F C2E C2Z 121.6(5) . . ?
C2D C2E C2Z 121.1(5) . . ?
C2A C2F C2E 122.3(5) . . ?
C2A C2H N2I 113.3(5) . . ?
C1A C1H N1I 113.3(5) . . ?
C2C C1Z C1E 112.6(4) 2_655 . ?
C2E C2Z C1C 112.1(4) . . ?
C2M N2I C2L 111.4(7) . . ?
C2M N2I C2H 112.2(6) . . ?
C2L N2I C2H 110.2(6) . . ?
C1L N1I C1M 111.4(5) . . ?
C1L N1I C1H 112.8(4) . . ?
C1M N1I C1H 109.5(5) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1005754'
