# Electronic Supplementary Material (ESI) for ChemComm.
# 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.
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_4b.dioxane

# start Validation Reply Form
_vrf_PLAT431_4b.dioxane          
;
PROBLEM: Short Inter HL..A  Contact I2
RESPONSE: These short contact are due to the halogen bonms


;
_vrf_PLAT971_4b.dioxane          
;
PROBLEM: Check Calcd Residual Density  0.96A From      I2
RESPONSE: The electron densities are close to heavy iodine atoms. Iodine atoms 
absorp X-rays and the anomalous electron densities around them could not be 
removed by the absroption correction.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H68 I4 O8, 3.7(C4 H8 O2), 0.3(O)'
_chemical_formula_sum            'C78.80 H97.60 I4 O15.70'
_chemical_formula_weight         1803.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9822(4)
_cell_length_b                   16.9494(5)
_cell_length_c                   17.6201(4)
_cell_angle_alpha                96.532(2)
_cell_angle_beta                 101.5835(19)
_cell_angle_gamma                113.200(3)
_cell_volume                     3935.34(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11732
_cell_measurement_theta_min      3.4420
_cell_measurement_theta_max      71.0410

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    12.945
_shelx_estimated_absorpt_T_min   0.112
_shelx_estimated_absorpt_T_max   0.625
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.31. Analytical numeric
absorption correction using a multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995).
Acta Cryst. A51, 887-897) Empirical absorption correction using spherical
harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            22925
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.332
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             13955
_reflns_number_gt                11795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2013)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SIR2011 (Burla, et. al., 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_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)+(0.1399P)²+7.2423P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13955
_refine_ls_number_parameters     1036
_refine_ls_number_restraints     433
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2091
_refine_ls_wR_factor_gt          0.1951
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
I1 I 0.47930(3) 0.48789(3) 0.30155(2) 0.04176(14) Uani 1 1 d . . . . .
I2 I 0.44091(5) 0.08604(3) 0.54658(3) 0.06093(18) Uani 1 1 d . . . . .
I3 I 0.09887(3) 0.24603(4) 0.76939(3) 0.05331(16) Uani 1 1 d . . . . .
I4 I 0.17083(4) 0.69303(4) 0.55679(3) 0.05576(17) Uani 1 1 d . . . . .
O1 O 0.6420(3) 0.7345(3) 0.5546(3) 0.0385(10) Uani 1 1 d . . . . .
O2 O 0.7512(3) 0.5062(3) 0.5496(2) 0.0367(9) Uani 1 1 d . . . . .
O3 O 0.7426(3) 0.3947(3) 0.6204(2) 0.0359(9) Uani 1 1 d . . . . .
O4 O 0.5847(4) 0.2966(3) 0.8228(3) 0.0405(10) Uani 1 1 d . . . . .
O5 O 0.4833(4) 0.3410(3) 0.8877(3) 0.0407(10) Uani 1 1 d . . . . .
O6 O 0.3701(3) 0.5668(3) 0.8914(3) 0.0391(10) Uani 1 1 d . . . . .
O7 O 0.3886(3) 0.6844(3) 0.8254(3) 0.0395(10) Uani 1 1 d . . . . .
O8 O 0.5535(4) 0.7871(3) 0.6281(3) 0.0398(10) Uani 1 1 d . . . . .
C1 C 0.7499(5) 0.7299(4) 0.6753(4) 0.0338(13) Uani 1 1 d . . . . .
C2 C 0.6928(5) 0.6932(4) 0.5971(4) 0.0356(13) Uani 1 1 d . . . . .
C3 C 0.6902(5) 0.6166(5) 0.5551(4) 0.0370(13) Uani 1 1 d . . . . .
C4 C 0.7489(5) 0.5776(4) 0.5939(4) 0.0355(13) Uani 1 1 d . . . . .
C5 C 0.8072(4) 0.6134(5) 0.6721(4) 0.0349(13) Uani 1 1 d . . . . .
C6 C 0.8047(4) 0.6890(4) 0.7114(4) 0.0347(13) Uani 1 1 d . . . . .
H6 H 0.8424 0.7131 0.7653 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8656(5) 0.5674(5) 0.7143(4) 0.0362(13) Uani 1 1 d . . . . .
H7 H 0.8851 0.5373 0.6728 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9637(5) 0.6296(5) 0.7771(4) 0.0374(13) Uani 1 1 d . . . . .
H8A H 0.9921 0.5941 0.8056 0.045 Uiso 1 1 calc R U . . .
H8B H 0.9479 0.6653 0.8162 0.045 Uiso 1 1 calc R U . . .
C9 C 1.0439(6) 0.6918(6) 0.7423(5) 0.0513(18) Uani 1 1 d . . . . .
H9A H 1.0692 0.6569 0.7112 0.062 Uiso 1 1 calc R U . . .
H9B H 1.0118 0.7189 0.7055 0.062 Uiso 1 1 calc R U . . .
C10 C 1.1331(6) 0.7646(6) 0.8054(6) 0.057(2) Uani 1 1 d . . . . .
H10A H 1.1813 0.8010 0.7785 0.068 Uiso 1 1 calc R U . . .
H10B H 1.1082 0.8028 0.8325 0.068 Uiso 1 1 calc R U . . .
C11 C 1.1895(6) 0.7340(6) 0.8677(5) 0.056(2) Uani 1 1 d . . . . .
H11A H 1.1423 0.7000 0.8965 0.067 Uiso 1 1 calc R U . . .
H11B H 1.2121 0.6937 0.8406 0.067 Uiso 1 1 calc R U . . .
C12 C 1.2800(7) 0.8068(7) 0.9273(7) 0.075(3) Uani 1 1 d . . . . .
H12A H 1.3260 0.8422 0.8983 0.090 Uiso 1 1 calc R U . . .
H12B H 1.2570 0.8458 0.9557 0.090 Uiso 1 1 calc R U . . .
C13 C 1.3384(7) 0.7760(8) 0.9875(6) 0.073(3) Uani 1 1 d . . . . .
H13A H 1.3956 0.8270 1.0237 0.110 Uiso 1 1 calc R U . . .
H13B H 1.3632 0.7386 0.9602 0.110 Uiso 1 1 calc R U . . .
H13C H 1.2942 0.7424 1.0178 0.110 Uiso 1 1 calc R U . . .
C14 C 0.6271(5) 0.5769(5) 0.4761(4) 0.0363(13) Uani 1 1 d . . . . .
C15 C 0.5715(5) 0.5437(5) 0.4103(4) 0.0406(14) Uani 1 1 d . . . . .
C16 C 0.6907(5) 0.4216(5) 0.5606(4) 0.0391(14) Uani 1 1 d . . . . .
H16A H 0.6303 0.4226 0.5746 0.047 Uiso 1 1 calc R U . . .
H16B H 0.6675 0.3782 0.5101 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7935(5) 0.4960(5) 0.7453(4) 0.0341(13) Uani 1 1 d . . . . .
C18 C 0.7325(5) 0.4139(5) 0.6968(4) 0.0366(13) Uani 1 1 d . . . . .
C19 C 0.6610(5) 0.3469(5) 0.7206(4) 0.0382(13) Uani 1 1 d . . . . .
C20 C 0.6520(5) 0.3646(4) 0.7983(4) 0.0357(13) Uani 1 1 d . . . . .
C21 C 0.7108(5) 0.4462(4) 0.8493(4) 0.0335(12) Uani 1 1 d . . . . .
C22 C 0.7808(5) 0.5110(5) 0.8222(4) 0.0340(13) Uani 1 1 d . . . . .
H22 H 0.8213 0.5670 0.8565 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6921(5) 0.4626(4) 0.9302(4) 0.0344(13) Uani 1 1 d . . . . .
H23 H 0.6659 0.4044 0.9457 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7869(5) 0.5244(5) 0.9967(4) 0.0368(13) Uani 1 1 d . . . . .
H24A H 0.8211 0.5799 0.9800 0.044 Uiso 1 1 calc R U . . .
H24B H 0.7668 0.5386 1.0448 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8594(6) 0.4833(5) 1.0164(5) 0.0480(17) Uani 1 1 d . . . . .
H25A H 0.8903 0.4808 0.9720 0.058 Uiso 1 1 calc R U . . .
H25B H 0.8212 0.4222 1.0213 0.058 Uiso 1 1 calc R U . . .
C26 C 0.9431(6) 0.5330(6) 1.0928(5) 0.0492(17) Uani 1 1 d . . . . .
H26A H 0.9117 0.5362 1.1368 0.059 Uiso 1 1 calc R U . . .
H26B H 0.9827 0.4988 1.1044 0.059 Uiso 1 1 calc R U . . .
C27 C 1.0143(5) 0.6250(5) 1.0915(4) 0.0451(16) Uani 1 1 d . . . . .
H27A H 0.9781 0.6629 1.0904 0.054 Uiso 1 1 calc R U . . .
H27B H 1.0369 0.6239 1.0424 0.054 Uiso 1 1 calc R U . . .
C28 C 1.1065(6) 0.6646(5) 1.1634(5) 0.0495(17) Uani 1 1 d . . . . .
H28A H 1.0836 0.6680 1.2121 0.059 Uiso 1 1 calc R U . . .
H28B H 1.1401 0.6246 1.1658 0.059 Uiso 1 1 calc R U . . .
C29 C 1.1828(8) 0.7550(7) 1.1627(7) 0.070(2) Uani 1 1 d . . . . .
H29A H 1.2394 0.7760 1.2104 0.106 Uiso 1 1 calc R U . . .
H29B H 1.1508 0.7956 1.1617 0.106 Uiso 1 1 calc R U . . .
H29C H 1.2075 0.7521 1.1155 0.106 Uiso 1 1 calc R U . . .
C30 C 0.5960(5) 0.2644(5) 0.6678(4) 0.0410(14) Uani 1 1 d . . . . .
C31 C 0.5400(6) 0.1976(5) 0.6244(5) 0.0510(17) Uani 1 1 d . . . . .
C32 C 0.4883(5) 0.2962(5) 0.8169(4) 0.0426(15) Uani 1 1 d . . . . .
H32A H 0.4725 0.3241 0.7729 0.051 Uiso 1 1 calc R U . . .
H32B H 0.4365 0.2346 0.8041 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6076(5) 0.4920(5) 0.9200(3) 0.0349(13) Uani 1 1 d . . . . .
C34 C 0.5077(5) 0.4304(4) 0.8960(4) 0.0339(12) Uani 1 1 d . . . . .
C35 C 0.4279(5) 0.4544(5) 0.8829(4) 0.0382(14) Uani 1 1 d . . . . .
C36 C 0.4494(5) 0.5436(5) 0.8978(4) 0.0360(13) Uani 1 1 d . . . . .
C37 C 0.5495(5) 0.6079(4) 0.9226(3) 0.0347(13) Uani 1 1 d . . . . .
C38 C 0.6264(5) 0.5807(4) 0.9323(3) 0.0345(13) Uani 1 1 d . . . . .
H38 H 0.6943 0.6239 0.9480 0.041 Uiso 1 1 calc R U . . .
C39 C 0.5697(5) 0.7049(5) 0.9334(4) 0.0373(13) Uani 1 1 d . . . . .
H39 H 0.5107 0.7094 0.9484 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6636(5) 0.7676(5) 0.9993(4) 0.0426(15) Uani 1 1 d . . . . .
H40A H 0.6608 0.7463 1.0492 0.051 Uiso 1 1 calc R U . . .
H40B H 0.7243 0.7677 0.9851 0.051 Uiso 1 1 calc R U . . .
C41 C 0.6720(7) 0.8608(6) 1.0123(5) 0.059(2) Uani 1 1 d . . . . .
H41A H 0.6845 0.8840 0.9644 0.070 Uiso 1 1 calc R U . . .
H41B H 0.6061 0.8581 1.0168 0.070 Uiso 1 1 calc R U . . .
C42 C 0.7528(7) 0.9262(6) 1.0840(5) 0.064(2) Uani 1 1 d . . . . .
H42A H 0.8176 0.9232 1.0850 0.077 Uiso 1 1 calc R U . . .
H42B H 0.7614 0.9864 1.0796 0.077 Uiso 1 1 calc R U . . .
C43 C 0.7264(9) 0.9083(7) 1.1597(6) 0.072(3) Uani 1 1 d D . . . .
H43A H 0.7232 0.8498 1.1651 0.086 Uiso 0.75 1 calc R U P A 1
H43B H 0.6579 0.9048 1.1553 0.086 Uiso 0.75 1 calc R U P A 1
H43C H 0.7193 0.8494 1.1676 0.086 Uiso 0.25 1 calc R U P B 2
H43D H 0.6644 0.9147 1.1631 0.086 Uiso 0.25 1 calc R U P B 2
C44 C 0.7986(16) 0.9758(15) 1.2372(9) 0.093(5) Uani 0.75 1 d D U P C 1
H44A H 0.7996 1.0342 1.2348 0.111 Uiso 0.75 1 calc R U P C 1
H44B H 0.8679 0.9811 1.2427 0.111 Uiso 0.75 1 calc R U P C 1
C45 C 0.762(2) 0.9447(19) 1.3110(14) 0.110(6) Uani 0.75 1 d D U P C 1
H45A H 0.8072 0.9878 1.3596 0.165 Uiso 0.75 1 calc R U P C 1
H45B H 0.7623 0.8875 1.3139 0.165 Uiso 0.75 1 calc R U P C 1
H45C H 0.6933 0.9396 1.3054 0.165 Uiso 0.75 1 calc R U P C 1
C44B C 0.823(4) 0.984(5) 1.219(3) 0.093(8) Uani 0.25 1 d D U P C 2
H44C H 0.8308 1.0430 1.2110 0.112 Uiso 0.25 1 calc R U P C 2
H44D H 0.8856 0.9775 1.2159 0.112 Uiso 0.25 1 calc R U P C 2
C45B C 0.794(6) 0.964(5) 1.298(4) 0.094(9) Uani 0.25 1 d D U P C 2
H45D H 0.8483 1.0059 1.3438 0.142 Uiso 0.25 1 calc R U P C 2
H45E H 0.7835 0.9042 1.3020 0.142 Uiso 0.25 1 calc R U P C 2
H45F H 0.7316 0.9707 1.2982 0.142 Uiso 0.25 1 calc R U P C 2
C46 C 0.3253(5) 0.3883(5) 0.8519(4) 0.0402(15) Uani 1 1 d . . . . .
C47 C 0.2419(6) 0.3355(5) 0.8229(4) 0.0456(16) Uani 1 1 d . . . . .
C48 C 0.3392(5) 0.5921(5) 0.8202(4) 0.0399(14) Uani 1 1 d . . . . .
H48A H 0.2655 0.5736 0.8073 0.048 Uiso 1 1 calc R U . . .
H48B H 0.3534 0.5611 0.7764 0.048 Uiso 1 1 calc R U . . .
C49 C 0.5676(5) 0.7277(4) 0.8528(4) 0.0361(13) Uani 1 1 d . . . . .
C50 C 0.4752(5) 0.7131(4) 0.8009(4) 0.0370(13) Uani 1 1 d . . . . .
C51 C 0.4712(5) 0.7329(5) 0.7262(4) 0.0377(13) Uani 1 1 d . . . . .
C52 C 0.5600(5) 0.7655(4) 0.7016(4) 0.0352(13) Uani 1 1 d . . . . .
C53 C 0.6526(5) 0.7792(4) 0.7502(4) 0.0334(12) Uani 1 1 d . . . . .
C54 C 0.6533(5) 0.7591(4) 0.8259(4) 0.0335(12) Uani 1 1 d . . . . .
H54 H 0.7156 0.7676 0.8600 0.040 Uiso 1 1 calc R U . . .
C55 C 0.7455(5) 0.8102(4) 0.7200(4) 0.0337(12) Uani 1 1 d . . . . .
H55 H 0.7354 0.8457 0.6802 0.040 Uiso 1 1 calc R U . . .
C56 C 0.8440(5) 0.8702(4) 0.7838(4) 0.0353(13) Uani 1 1 d . . . . .
H56A H 0.8595 0.8353 0.8215 0.042 Uiso 1 1 calc R U . . .
H56B H 0.8995 0.8907 0.7581 0.042 Uiso 1 1 calc R U . . .
C57 C 0.8405(6) 0.9501(5) 0.8302(4) 0.0439(15) Uani 1 1 d . . . . .
H57A H 0.8114 0.9784 0.7926 0.053 Uiso 1 1 calc R U . . .
H57B H 0.7960 0.9307 0.8655 0.053 Uiso 1 1 calc R U . . .
C58 C 0.9445(5) 1.0168(5) 0.8797(4) 0.0438(15) Uani 1 1 d . . . . .
H58A H 0.9793 0.9855 0.9083 0.053 Uiso 1 1 calc R U . . .
H58B H 0.9842 1.0451 0.8437 0.053 Uiso 1 1 calc R U . . .
C59 C 0.9431(5) 1.0877(5) 0.9395(4) 0.0439(15) Uani 1 1 d . . . . .
H59A H 0.9071 1.0600 0.9777 0.053 Uiso 1 1 calc R U . . .
H59B H 0.9051 1.1170 0.9115 0.053 Uiso 1 1 calc R U . . .
C60 C 1.0490(6) 1.1573(5) 0.9855(4) 0.0493(17) Uani 1 1 d . . . . .
H60A H 1.0883 1.1278 1.0114 0.059 Uiso 1 1 calc R U . . .
H60B H 1.0838 1.1873 0.9478 0.059 Uiso 1 1 calc R U . . .
C61 C 1.0464(7) 1.2249(5) 1.0479(4) 0.0513(18) Uani 1 1 d . . . . .
H61A H 1.1154 1.2678 1.0755 0.077 Uiso 1 1 calc R U . . .
H61B H 1.0133 1.1956 1.0860 0.077 Uiso 1 1 calc R U . . .
H61C H 1.0088 1.2551 1.0224 0.077 Uiso 1 1 calc R U . . .
C62 C 0.3771(6) 0.7210(5) 0.6749(4) 0.0442(15) Uani 1 1 d . . . . .
C63 C 0.3007(5) 0.7123(6) 0.6325(5) 0.0479(17) Uani 1 1 d . . . . .
C64 C 0.5468(5) 0.7224(4) 0.5654(4) 0.0373(13) Uani 1 1 d . . . . .
H64A H 0.5135 0.6636 0.5770 0.045 Uiso 1 1 calc R U . . .
H64B H 0.5040 0.7243 0.5156 0.045 Uiso 1 1 calc R U . . .
O9 O -0.1571(6) 0.4811(5) 0.3281(4) 0.0717(17) Uani 1 1 d . . . . .
O10 O -0.0074(4) 0.6360(5) 0.4297(4) 0.0620(15) Uani 1 1 d . . . . .
C65 C -0.0716(9) 0.5323(9) 0.3063(6) 0.079(3) Uani 1 1 d . . . . .
H65A H -0.0850 0.5756 0.2783 0.094 Uiso 1 1 calc R U . . .
H65B H -0.0557 0.4944 0.2694 0.094 Uiso 1 1 calc R U . . .
C66 C 0.0117(9) 0.5770(10) 0.3738(7) 0.086(3) Uani 1 1 d . . . . .
H66A H 0.0719 0.6117 0.3567 0.103 Uiso 1 1 calc R U . . .
H66B H 0.0260 0.5335 0.4008 0.103 Uiso 1 1 calc R U . . .
C67 C -0.0962(7) 0.5850(8) 0.4520(6) 0.072(3) Uani 1 1 d . . . . .
H67A H -0.1139 0.6247 0.4854 0.086 Uiso 1 1 calc R U . . .
H67B H -0.0826 0.5445 0.4838 0.086 Uiso 1 1 calc R U . . .
C68 C -0.1801(9) 0.5350(10) 0.3833(6) 0.086(4) Uani 1 1 d . . . . .
H68A H -0.2383 0.4969 0.4007 0.103 Uiso 1 1 calc R U . . .
H68B H -0.1998 0.5759 0.3559 0.103 Uiso 1 1 calc R U . . .
O11 O 0.6115(8) 0.9806(8) 0.7840(7) 0.113(3) Uani 1 1 d . U . . .
O12 O 0.4556(9) 0.9900(8) 0.8458(8) 0.123(3) Uani 1 1 d . U . . .
C69 C 0.6243(12) 1.0159(12) 0.8615(9) 0.105(3) Uani 1 1 d . U . . .
H69A H 0.6457 1.0800 0.8673 0.126 Uiso 1 1 calc R U . . .
H69B H 0.6799 1.0074 0.8950 0.126 Uiso 1 1 calc R U . . .
C70 C 0.5358(12) 0.9798(12) 0.8922(11) 0.114(4) Uani 1 1 d . U . . .
H70A H 0.5167 0.9167 0.8913 0.136 Uiso 1 1 calc R U . . .
H70B H 0.5520 1.0107 0.9477 0.136 Uiso 1 1 calc R U . . .
C71 C 0.4359(14) 0.9458(14) 0.7699(12) 0.131(4) Uani 1 1 d . U . . .
H71A H 0.3772 0.9497 0.7357 0.157 Uiso 1 1 calc R U . . .
H71B H 0.4186 0.8830 0.7693 0.157 Uiso 1 1 calc R U . . .
C72 C 0.5283(13) 0.9852(14) 0.7368(11) 0.125(4) Uani 1 1 d . U . . .
H72A H 0.5128 0.9525 0.6820 0.150 Uiso 1 1 calc R U . . .
H72B H 0.5437 1.0473 0.7351 0.150 Uiso 1 1 calc R U . . .
O13 O 0.2696(13) -0.0475(12) 0.4394(11) 0.087(4) Uani 0.5 1 d D U P D 1
O14 O 0.099(2) -0.1520(12) 0.3173(18) 0.092(3) Uani 0.5 1 d D U P D 1
C73 C 0.2291(16) -0.0073(15) 0.3846(16) 0.085(4) Uani 0.5 1 d D U P D 1
H73A H 0.2678 0.0047 0.3446 0.101 Uiso 0.5 1 calc R U P D 1
H73B H 0.2360 0.0496 0.4130 0.101 Uiso 0.5 1 calc R U P D 1
C74 C 0.1188(16) -0.0648(14) 0.343(2) 0.086(4) Uani 0.5 1 d D U P D 1
H74A H 0.0778 -0.0616 0.3798 0.104 Uiso 0.5 1 calc R U P D 1
H74B H 0.0983 -0.0416 0.2968 0.104 Uiso 0.5 1 calc R U P D 1
C75 C 0.1478(19) -0.1695(18) 0.3861(17) 0.095(4) Uani 0.5 1 d D U P D 1
H75A H 0.1246 -0.2337 0.3809 0.114 Uiso 0.5 1 calc R U P D 1
H75B H 0.1314 -0.1465 0.4330 0.114 Uiso 0.5 1 calc R U P D 1
C76 C 0.257(2) -0.1274(14) 0.397(2) 0.091(4) Uani 0.5 1 d D U P D 1
H76A H 0.2928 -0.1561 0.4277 0.109 Uiso 0.5 1 calc R U P D 1
H76B H 0.2748 -0.1224 0.3457 0.109 Uiso 0.5 1 calc R U P D 1
O13B O 0.3037(12) -0.0531(12) 0.4207(12) 0.090(4) Uani 0.5 1 d D U P E 2
O14B O 0.1086(19) -0.1322(12) 0.318(2) 0.092(3) Uani 0.5 1 d D U P E 2
C73B C 0.2554(17) -0.0245(18) 0.3597(17) 0.097(4) Uani 0.5 1 d D U P E 2
H73C H 0.2606 -0.0509 0.3086 0.116 Uiso 0.5 1 calc R U P E 2
H73D H 0.2932 0.0400 0.3680 0.116 Uiso 0.5 1 calc R U P E 2
C74B C 0.1483(16) -0.0449(15) 0.352(2) 0.091(4) Uani 0.5 1 d D U P E 2
H74C H 0.1348 -0.0347 0.4042 0.109 Uiso 0.5 1 calc R U P E 2
H74D H 0.1242 -0.0115 0.3171 0.109 Uiso 0.5 1 calc R U P E 2
C75B C 0.1436(19) -0.1874(15) 0.3562(17) 0.088(4) Uani 0.5 1 d D U P E 2
H75C H 0.1341 -0.2374 0.3154 0.106 Uiso 0.5 1 calc R U P E 2
H75D H 0.1009 -0.2116 0.3917 0.106 Uiso 0.5 1 calc R U P E 2
C76B C 0.251(2) -0.1450(14) 0.404(2) 0.089(4) Uani 0.5 1 d D U P E 2
H76C H 0.2540 -0.1639 0.4550 0.107 Uiso 0.5 1 calc R U P E 2
H76D H 0.2887 -0.1693 0.3756 0.107 Uiso 0.5 1 calc R U P E 2
O15 O 0.867(2) 0.8666(19) 0.5746(15) 0.083(4) Uani 0.35 1 d D U P F 1
O16 O 0.9581(16) 0.8222(15) 0.4646(12) 0.074(4) Uani 0.35 1 d D U P F 1
C77 C 0.835(4) 0.873(2) 0.4949(17) 0.082(4) Uani 0.35 1 d D U P F 1
H77A H 0.8729 0.9327 0.4873 0.098 Uiso 0.35 1 calc R U P F 1
H77B H 0.7619 0.8583 0.4801 0.098 Uiso 0.35 1 calc R U P F 1
C78 C 0.8555(19) 0.809(2) 0.448(2) 0.077(4) Uani 0.35 1 d D U P F 1
H78A H 0.8150 0.7500 0.4571 0.092 Uiso 0.35 1 calc R U P F 1
H78B H 0.8317 0.8082 0.3917 0.092 Uiso 0.35 1 calc R U P F 1
C79 C 0.992(3) 0.832(2) 0.5489(14) 0.078(4) Uani 0.35 1 d D U P F 1
H79A H 1.0653 0.8471 0.5655 0.093 Uiso 0.35 1 calc R U P F 1
H79B H 0.9552 0.7765 0.5653 0.093 Uiso 0.35 1 calc R U P F 1
C80 C 0.971(2) 0.9029(19) 0.584(2) 0.079(4) Uani 0.35 1 d D U P F 1
H80A H 1.0083 0.9256 0.6403 0.095 Uiso 0.35 1 calc R U P F 1
H80B H 0.9911 0.9519 0.5555 0.095 Uiso 0.35 1 calc R U P F 1
O15B O 0.874(2) 0.8896(18) 0.5776(15) 0.085(4) Uani 0.35 1 d D U P G 2
O16B O 0.9166(16) 0.7906(16) 0.4706(12) 0.084(4) Uani 0.35 1 d D U P G 2
C77B C 0.826(3) 0.851(2) 0.4931(16) 0.082(4) Uani 0.35 1 d D U P G 2
H77C H 0.7585 0.8497 0.4849 0.099 Uiso 0.35 1 calc R U P G 2
H77D H 0.8632 0.8967 0.4665 0.099 Uiso 0.35 1 calc R U P G 2
C78B C 0.8083(16) 0.7689(16) 0.4420(14) 0.063(4) Uani 0.35 1 d D U P G 2
H78C H 0.7857 0.7667 0.3847 0.075 Uiso 0.35 1 calc R U P G 2
H78D H 0.7635 0.7154 0.4567 0.075 Uiso 0.35 1 calc R U P G 2
C79B C 0.948(2) 0.7997(19) 0.5592(13) 0.067(4) Uani 0.35 1 d D U P G 2
H79C H 0.8945 0.7528 0.5744 0.081 Uiso 0.35 1 calc R U P G 2
H79D H 1.0099 0.7901 0.5729 0.081 Uiso 0.35 1 calc R U P G 2
C80B C 0.968(2) 0.8839(19) 0.6062(18) 0.079(4) Uani 0.35 1 d D U P G 2
H80C H 0.9819 0.8842 0.6636 0.095 Uiso 0.35 1 calc R U P G 2
H80D H 1.0246 0.9326 0.5961 0.095 Uiso 0.35 1 calc R U P G 2
O17 O 0.9695(18) 0.9175(12) 0.4611(14) 0.066(6) Uani 0.3 1 d . . P H 3


_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
I1 C15 1.992(7) . ?
I2 C31 2.010(8) . ?
I3 C47 2.021(8) . ?
I4 C63 2.007(7) . ?
O1 C2 1.393(8) . ?
O1 C64 1.415(8) . ?
O2 C4 1.381(8) . ?
O2 C16 1.423(9) . ?
O3 C18 1.400(7) . ?
O3 C16 1.407(8) . ?
O4 C20 1.379(8) . ?
O4 C32 1.425(8) . ?
O5 C34 1.394(8) . ?
O5 C32 1.415(9) . ?
O6 C36 1.380(8) . ?
O6 C48 1.420(8) . ?
O7 C50 1.371(8) . ?
O7 C48 1.425(9) . ?
O8 C52 1.381(8) . ?
O8 C64 1.422(8) . ?
C1 C6 1.378(9) . ?
C1 C2 1.389(9) . ?
C1 C55 1.525(9) . ?
C2 C3 1.402(10) . ?
C3 C4 1.413(9) . ?
C3 C14 1.430(9) . ?
C4 C5 1.392(9) . ?
C5 C6 1.404(10) . ?
C5 C7 1.527(9) . ?
C6 H6 0.9500 . ?
C7 C17 1.511(9) . ?
C7 C8 1.535(9) . ?
C7 H7 1.0000 . ?
C8 C9 1.542(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.529(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.512(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.510(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.510(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.204(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.384(10) . ?
C17 C22 1.415(9) . ?
C18 C19 1.394(10) . ?
C19 C20 1.413(9) . ?
C19 C30 1.426(10) . ?
C20 C21 1.391(10) . ?
C21 C22 1.396(9) . ?
C21 C23 1.524(8) . ?
C22 H22 0.9500 . ?
C23 C33 1.520(9) . ?
C23 C24 1.538(9) . ?
C23 H23 1.0000 . ?
C24 C25 1.512(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.510(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.512(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.169(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.386(10) . ?
C33 C38 1.398(10) . ?
C34 C35 1.394(9) . ?
C35 C36 1.398(10) . ?
C35 C46 1.443(10) . ?
C36 C37 1.403(10) . ?
C37 C38 1.389(9) . ?
C37 C39 1.530(10) . ?
C38 H38 0.9500 . ?
C39 C49 1.511(9) . ?
C39 C40 1.530(10) . ?
C39 H39 1.0000 . ?
C40 C41 1.522(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.516(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.496(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.555(18) . ?
C43 C44B 1.57(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C44 C45 1.58(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44B C45B 1.58(3) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46 C47 1.175(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.387(9) . ?
C49 C50 1.408(10) . ?
C50 C51 1.390(9) . ?
C51 C52 1.403(9) . ?
C51 C62 1.439(10) . ?
C52 C53 1.391(9) . ?
C53 C54 1.413(9) . ?
C53 C55 1.511(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.538(9) . ?
C55 H55 1.0000 . ?
C56 C57 1.525(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.519(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.515(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.535(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.513(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.179(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O9 C65 1.393(14) . ?
O9 C68 1.442(14) . ?
O10 C67 1.433(11) . ?
O10 C66 1.473(14) . ?
C65 C66 1.414(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.443(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
O11 C69 1.371(18) . ?
O11 C72 1.389(18) . ?
O12 C71 1.37(2) . ?
O12 C70 1.392(19) . ?
C69 C70 1.47(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.55(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
O13 C76 1.394(19) . ?
O13 C73 1.416(17) . ?
O14 C74 1.385(18) . ?
O14 C75 1.413(18) . ?
C73 C74 1.516(17) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.461(19) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O13B C76B 1.403(17) . ?
O13B C73B 1.414(17) . ?
O14B C74B 1.366(18) . ?
O14B C75B 1.411(18) . ?
C73B C74B 1.475(18) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75B C76B 1.492(18) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
O15 C80 1.395(19) . ?
O15 C77 1.420(19) . ?
O16 C78 1.425(19) . ?
O16 C79 1.440(19) . ?
C77 C78 1.452(19) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.466(19) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O15B C80B 1.434(19) . ?
O15B C77B 1.464(18) . ?
O16B C78B 1.477(18) . ?
O16B C79B 1.509(18) . ?
C77B C78B 1.459(19) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C79B C80B 1.454(19) . ?
C79B H79C 0.9900 . ?
C79B H79D 0.9900 . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C64 117.6(5) . . ?
C4 O2 C16 117.1(5) . . ?
C18 O3 C16 116.4(5) . . ?
C20 O4 C32 115.7(5) . . ?
C34 O5 C32 117.9(5) . . ?
C36 O6 C48 116.8(5) . . ?
C50 O7 C48 115.8(5) . . ?
C52 O8 C64 115.5(5) . . ?
C6 C1 C2 118.3(6) . . ?
C6 C1 C55 121.9(6) . . ?
C2 C1 C55 119.7(6) . . ?
C1 C2 O1 121.6(6) . . ?
C1 C2 C3 121.6(6) . . ?
O1 C2 C3 116.7(6) . . ?
C2 C3 C4 118.3(6) . . ?
C2 C3 C14 121.0(6) . . ?
C4 C3 C14 120.6(6) . . ?
O2 C4 C5 121.4(6) . . ?
O2 C4 C3 117.2(6) . . ?
C5 C4 C3 121.2(6) . . ?
C4 C5 C6 117.6(6) . . ?
C4 C5 C7 120.3(6) . . ?
C6 C5 C7 122.0(6) . . ?
C1 C6 C5 123.0(6) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C17 C7 C5 107.7(5) . . ?
C17 C7 C8 114.0(5) . . ?
C5 C7 C8 114.4(6) . . ?
C17 C7 H7 106.7 . . ?
C5 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C7 C8 C9 113.5(6) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 113.4(6) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 115.6(8) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C10 114.7(8) . . ?
C12 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C11 114.7(9) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C3 178.0(7) . . ?
C14 C15 I1 179.5(6) . . ?
O3 C16 O2 112.7(5) . . ?
O3 C16 H16A 109.0 . . ?
O2 C16 H16A 109.0 . . ?
O3 C16 H16B 109.0 . . ?
O2 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 117.2(6) . . ?
C18 C17 C7 120.5(6) . . ?
C22 C17 C7 122.2(6) . . ?
C17 C18 C19 123.2(6) . . ?
C17 C18 O3 119.8(6) . . ?
C19 C18 O3 117.0(6) . . ?
C18 C19 C20 117.6(6) . . ?
C18 C19 C30 121.7(6) . . ?
C20 C19 C30 120.7(6) . . ?
O4 C20 C21 121.0(6) . . ?
O4 C20 C19 117.3(6) . . ?
C21 C20 C19 121.7(6) . . ?
C20 C21 C22 118.3(6) . . ?
C20 C21 C23 118.8(6) . . ?
C22 C21 C23 122.8(6) . . ?
C21 C22 C17 122.1(6) . . ?
C21 C22 H22 118.9 . . ?
C17 C22 H22 118.9 . . ?
C33 C23 C21 107.7(5) . . ?
C33 C23 C24 113.7(6) . . ?
C21 C23 C24 114.7(5) . . ?
C33 C23 H23 106.7 . . ?
C21 C23 H23 106.7 . . ?
C24 C23 H23 106.7 . . ?
C25 C24 C23 111.6(6) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 113.5(7) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 115.1(6) . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 112.2(6) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 114.1(7) . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C19 177.6(8) . . ?
C30 C31 I2 177.3(7) . . ?
O5 C32 O4 112.6(6) . . ?
O5 C32 H32A 109.1 . . ?
O4 C32 H32A 109.1 . . ?
O5 C32 H32B 109.1 . . ?
O4 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C38 117.4(6) . . ?
C34 C33 C23 120.4(6) . . ?
C38 C33 C23 122.2(6) . . ?
C33 C34 O5 120.5(6) . . ?
C33 C34 C35 122.3(6) . . ?
O5 C34 C35 117.1(6) . . ?
C34 C35 C36 118.7(6) . . ?
C34 C35 C46 120.5(7) . . ?
C36 C35 C46 120.8(6) . . ?
O6 C36 C35 118.4(6) . . ?
O6 C36 C37 120.8(6) . . ?
C35 C36 C37 120.7(6) . . ?
C38 C37 C36 118.4(6) . . ?
C38 C37 C39 122.6(6) . . ?
C36 C37 C39 119.0(6) . . ?
C37 C38 C33 122.5(6) . . ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
C49 C39 C40 114.4(6) . . ?
C49 C39 C37 107.0(5) . . ?
C40 C39 C37 115.1(6) . . ?
C49 C39 H39 106.6 . . ?
C40 C39 H39 106.6 . . ?
C37 C39 H39 106.6 . . ?
C41 C40 C39 111.8(6) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 116.8(8) . . ?
C42 C41 H41A 108.1 . . ?
C40 C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
C40 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C43 C42 C41 111.7(9) . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 C44 116.7(11) . . ?
C42 C43 C44B 98(2) . . ?
C42 C43 H43A 108.1 . . ?
C44 C43 H43A 108.1 . . ?
C42 C43 H43B 108.1 . . ?
C44 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C42 C43 H43C 112.1 . . ?
C44B C43 H43C 112.1 . . ?
C42 C43 H43D 112.1 . . ?
C44B C43 H43D 112.1 . . ?
H43C C43 H43D 109.8 . . ?
C43 C44 C45 109.8(16) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C44B C45B 97(4) . . ?
C43 C44B H44C 112.3 . . ?
C45B C44B H44C 112.3 . . ?
C43 C44B H44D 112.3 . . ?
C45B C44B H44D 112.3 . . ?
H44C C44B H44D 109.9 . . ?
C44B C45B H45D 109.5 . . ?
C44B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C44B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C47 C46 C35 176.6(7) . . ?
C46 C47 I3 178.0(7) . . ?
O6 C48 O7 112.9(6) . . ?
O6 C48 H48A 109.0 . . ?
O7 C48 H48A 109.0 . . ?
O6 C48 H48B 109.0 . . ?
O7 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C54 C49 C50 117.9(6) . . ?
C54 C49 C39 122.3(6) . . ?
C50 C49 C39 119.7(6) . . ?
O7 C50 C51 118.8(6) . . ?
O7 C50 C49 120.3(6) . . ?
C51 C50 C49 120.7(6) . . ?
C50 C51 C52 119.5(6) . . ?
C50 C51 C62 120.3(6) . . ?
C52 C51 C62 120.2(6) . . ?
O8 C52 C53 120.4(6) . . ?
O8 C52 C51 117.7(6) . . ?
C53 C52 C51 121.8(6) . . ?
C52 C53 C54 116.9(6) . . ?
C52 C53 C55 120.2(6) . . ?
C54 C53 C55 122.9(6) . . ?
C49 C54 C53 123.2(6) . . ?
C49 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C53 C55 C1 108.2(5) . . ?
C53 C55 C56 114.5(5) . . ?
C1 C55 C56 113.2(5) . . ?
C53 C55 H55 106.8 . . ?
C1 C55 H55 106.8 . . ?
C56 C55 H55 106.8 . . ?
C57 C56 C55 114.0(5) . . ?
C57 C56 H56A 108.7 . . ?
C55 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C55 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C58 C57 C56 112.0(6) . . ?
C58 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 114.0(6) . . ?
C59 C58 H58A 108.8 . . ?
C57 C58 H58A 108.8 . . ?
C59 C58 H58B 108.8 . . ?
C57 C58 H58B 108.8 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 C60 113.1(6) . . ?
C58 C59 H59A 109.0 . . ?
C60 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
C60 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C61 C60 C59 112.4(7) . . ?
C61 C60 H60A 109.1 . . ?
C59 C60 H60A 109.1 . . ?
C61 C60 H60B 109.1 . . ?
C59 C60 H60B 109.1 . . ?
H60A C60 H60B 107.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C51 179.1(9) . . ?
C62 C63 I4 177.4(7) . . ?
O1 C64 O8 112.8(5) . . ?
O1 C64 H64A 109.0 . . ?
O8 C64 H64A 109.0 . . ?
O1 C64 H64B 109.0 . . ?
O8 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C65 O9 C68 110.3(9) . . ?
C67 O10 C66 108.5(8) . . ?
O9 C65 C66 110.7(9) . . ?
O9 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
O9 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 O10 111.6(9) . . ?
C65 C66 H66A 109.3 . . ?
O10 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
O10 C66 H66B 109.3 . . ?
H66A C66 H66B 108.0 . . ?
O10 C67 C68 111.3(8) . . ?
O10 C67 H67A 109.4 . . ?
C68 C67 H67A 109.4 . . ?
O10 C67 H67B 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
O9 C68 C67 112.7(9) . . ?
O9 C68 H68A 109.1 . . ?
C67 C68 H68A 109.1 . . ?
O9 C68 H68B 109.1 . . ?
C67 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C69 O11 C72 109.1(12) . . ?
C71 O12 C70 107.4(13) . . ?
O11 C69 C70 115.9(15) . . ?
O11 C69 H69A 108.3 . . ?
C70 C69 H69A 108.3 . . ?
O11 C69 H69B 108.3 . . ?
C70 C69 H69B 108.3 . . ?
H69A C69 H69B 107.4 . . ?
O12 C70 C69 109.8(14) . . ?
O12 C70 H70A 109.7 . . ?
C69 C70 H70A 109.7 . . ?
O12 C70 H70B 109.7 . . ?
C69 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
O12 C71 C72 110.6(16) . . ?
O12 C71 H71A 109.5 . . ?
C72 C71 H71A 109.5 . . ?
O12 C71 H71B 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
O11 C72 C71 110.5(15) . . ?
O11 C72 H72A 109.6 . . ?
C71 C72 H72A 109.6 . . ?
O11 C72 H72B 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C76 O13 C73 107(2) . . ?
C74 O14 C75 101(2) . . ?
O13 C73 C74 112(2) . . ?
O13 C73 H73A 109.3 . . ?
C74 C73 H73A 109.3 . . ?
O13 C73 H73B 109.3 . . ?
C74 C73 H73B 109.3 . . ?
H73A C73 H73B 107.9 . . ?
O14 C74 C73 113(2) . . ?
O14 C74 H74A 108.9 . . ?
C73 C74 H74A 108.9 . . ?
O14 C74 H74B 108.9 . . ?
C73 C74 H74B 108.9 . . ?
H74A C74 H74B 107.7 . . ?
O14 C75 C76 109(3) . . ?
O14 C75 H75A 109.8 . . ?
C76 C75 H75A 109.8 . . ?
O14 C75 H75B 109.8 . . ?
C76 C75 H75B 109.8 . . ?
H75A C75 H75B 108.3 . . ?
O13 C76 C75 94(2) . . ?
O13 C76 H76A 112.9 . . ?
C75 C76 H76A 112.9 . . ?
O13 C76 H76B 112.9 . . ?
C75 C76 H76B 112.9 . . ?
H76A C76 H76B 110.3 . . ?
C76B O13B C73B 106(2) . . ?
C74B O14B C75B 119(2) . . ?
O13B C73B C74B 117(2) . . ?
O13B C73B H73C 108.1 . . ?
C74B C73B H73C 108.1 . . ?
O13B C73B H73D 108.1 . . ?
C74B C73B H73D 108.1 . . ?
H73C C73B H73D 107.3 . . ?
O14B C74B C73B 98(2) . . ?
O14B C74B H74C 112.2 . . ?
C73B C74B H74C 112.2 . . ?
O14B C74B H74D 112.2 . . ?
C73B C74B H74D 112.2 . . ?
H74C C74B H74D 109.8 . . ?
O14B C75B C76B 116(2) . . ?
O14B C75B H75C 108.4 . . ?
C76B C75B H75C 108.4 . . ?
O14B C75B H75D 108.4 . . ?
C76B C75B H75D 108.4 . . ?
H75C C75B H75D 107.4 . . ?
O13B C76B C75B 119(2) . . ?
O13B C76B H76C 107.5 . . ?
C75B C76B H76C 107.5 . . ?
O13B C76B H76D 107.5 . . ?
C75B C76B H76D 107.5 . . ?
H76C C76B H76D 107.0 . . ?
C80 O15 C77 99(3) . . ?
C78 O16 C79 106(2) . . ?
O15 C77 C78 104(3) . . ?
O15 C77 H77A 110.9 . . ?
C78 C77 H77A 110.9 . . ?
O15 C77 H77B 110.9 . . ?
C78 C77 H77B 110.9 . . ?
H77A C77 H77B 108.9 . . ?
O16 C78 C77 116(3) . . ?
O16 C78 H78A 108.2 . . ?
C77 C78 H78A 108.2 . . ?
O16 C78 H78B 108.2 . . ?
C77 C78 H78B 108.2 . . ?
H78A C78 H78B 107.3 . . ?
O16 C79 C80 105(2) . . ?
O16 C79 H79A 110.9 . . ?
C80 C79 H79A 110.9 . . ?
O16 C79 H79B 110.9 . . ?
C80 C79 H79B 110.9 . . ?
H79A C79 H79B 108.9 . . ?
O15 C80 C79 106(3) . . ?
O15 C80 H80A 110.5 . . ?
C79 C80 H80A 110.5 . . ?
O15 C80 H80B 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
C80B O15B C77B 114(2) . . ?
C78B O16B C79B 111.4(17) . . ?
C78B C77B O15B 134(2) . . ?
C78B C77B H77C 103.8 . . ?
O15B C77B H77C 103.8 . . ?
C78B C77B H77D 103.8 . . ?
O15B C77B H77D 103.8 . . ?
H77C C77B H77D 105.4 . . ?
C77B C78B O16B 89(2) . . ?
C77B C78B H78C 113.8 . . ?
O16B C78B H78C 113.8 . . ?
C77B C78B H78D 113.8 . . ?
O16B C78B H78D 113.8 . . ?
H78C C78B H78D 111.1 . . ?
C80B C79B O16B 115(2) . . ?
C80B C79B H79C 108.5 . . ?
O16B C79B H79C 108.5 . . ?
C80B C79B H79D 108.5 . . ?
O16B C79B H79D 108.5 . . ?
H79C C79B H79D 107.5 . . ?
O15B C80B C79B 102(2) . . ?
O15B C80B H80C 111.4 . . ?
C79B C80B H80C 111.4 . . ?
O15B C80B H80D 111.4 . . ?
C79B C80B H80D 111.4 . . ?
H80C C80B H80D 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O1 -174.7(5) . . . . ?
C55 C1 C2 O1 8.9(9) . . . . ?
C6 C1 C2 C3 -0.1(9) . . . . ?
C55 C1 C2 C3 -176.5(6) . . . . ?
C64 O1 C2 C1 -82.6(7) . . . . ?
C64 O1 C2 C3 102.5(7) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
O1 C2 C3 C4 173.9(5) . . . . ?
C1 C2 C3 C14 176.7(6) . . . . ?
O1 C2 C3 C14 -8.4(9) . . . . ?
C16 O2 C4 C5 81.8(7) . . . . ?
C16 O2 C4 C3 -102.4(6) . . . . ?
C2 C3 C4 O2 -175.2(5) . . . . ?
C14 C3 C4 O2 7.1(9) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C14 C3 C4 C5 -177.1(6) . . . . ?
O2 C4 C5 C6 176.4(5) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
O2 C4 C5 C7 -7.6(9) . . . . ?
C3 C4 C5 C7 176.7(6) . . . . ?
C2 C1 C6 C5 1.6(9) . . . . ?
C55 C1 C6 C5 177.9(6) . . . . ?
C4 C5 C6 C1 -1.9(9) . . . . ?
C7 C5 C6 C1 -177.8(6) . . . . ?
C4 C5 C7 C17 -82.7(7) . . . . ?
C6 C5 C7 C17 93.1(7) . . . . ?
C4 C5 C7 C8 149.4(6) . . . . ?
C6 C5 C7 C8 -34.8(8) . . . . ?
C17 C7 C8 C9 170.1(6) . . . . ?
C5 C7 C8 C9 -65.2(7) . . . . ?
C7 C8 C9 C10 169.3(7) . . . . ?
C8 C9 C10 C11 57.5(10) . . . . ?
C9 C10 C11 C12 177.5(8) . . . . ?
C10 C11 C12 C13 -177.9(8) . . . . ?
C18 O3 C16 O2 92.9(6) . . . . ?
C4 O2 C16 O3 -90.4(6) . . . . ?
C5 C7 C17 C18 85.0(7) . . . . ?
C8 C7 C17 C18 -146.8(6) . . . . ?
C5 C7 C17 C22 -91.2(7) . . . . ?
C8 C7 C17 C22 37.0(8) . . . . ?
C22 C17 C18 C19 -0.3(9) . . . . ?
C7 C17 C18 C19 -176.7(6) . . . . ?
C22 C17 C18 O3 -179.0(5) . . . . ?
C7 C17 C18 O3 4.6(9) . . . . ?
C16 O3 C18 C17 -83.7(7) . . . . ?
C16 O3 C18 C19 97.5(7) . . . . ?
C17 C18 C19 C20 -0.5(10) . . . . ?
O3 C18 C19 C20 178.3(5) . . . . ?
C17 C18 C19 C30 177.0(6) . . . . ?
O3 C18 C19 C30 -4.3(9) . . . . ?
C32 O4 C20 C21 84.2(7) . . . . ?
C32 O4 C20 C19 -97.9(7) . . . . ?
C18 C19 C20 O4 -176.8(5) . . . . ?
C30 C19 C20 O4 5.7(9) . . . . ?
C18 C19 C20 C21 1.1(9) . . . . ?
C30 C19 C20 C21 -176.4(6) . . . . ?
O4 C20 C21 C22 177.0(5) . . . . ?
C19 C20 C21 C22 -0.8(9) . . . . ?
O4 C20 C21 C23 -6.3(9) . . . . ?
C19 C20 C21 C23 175.9(6) . . . . ?
C20 C21 C22 C17 -0.1(9) . . . . ?
C23 C21 C22 C17 -176.6(6) . . . . ?
C18 C17 C22 C21 0.6(9) . . . . ?
C7 C17 C22 C21 176.9(6) . . . . ?
C20 C21 C23 C33 -85.3(7) . . . . ?
C22 C21 C23 C33 91.3(7) . . . . ?
C20 C21 C23 C24 147.0(6) . . . . ?
C22 C21 C23 C24 -36.4(8) . . . . ?
C33 C23 C24 C25 167.8(6) . . . . ?
C21 C23 C24 C25 -67.6(7) . . . . ?
C23 C24 C25 C26 -167.8(6) . . . . ?
C24 C25 C26 C27 -64.1(9) . . . . ?
C25 C26 C27 C28 -169.6(6) . . . . ?
C26 C27 C28 C29 177.1(7) . . . . ?
C34 O5 C32 O4 90.6(7) . . . . ?
C20 O4 C32 O5 -92.3(7) . . . . ?
C21 C23 C33 C34 84.5(7) . . . . ?
C24 C23 C33 C34 -147.2(6) . . . . ?
C21 C23 C33 C38 -94.0(7) . . . . ?
C24 C23 C33 C38 34.3(8) . . . . ?
C38 C33 C34 O5 -175.7(5) . . . . ?
C23 C33 C34 O5 5.7(8) . . . . ?
C38 C33 C34 C35 1.1(9) . . . . ?
C23 C33 C34 C35 -177.5(6) . . . . ?
C32 O5 C34 C33 -81.2(7) . . . . ?
C32 O5 C34 C35 101.8(7) . . . . ?
C33 C34 C35 C36 -2.8(9) . . . . ?
O5 C34 C35 C36 174.1(5) . . . . ?
C33 C34 C35 C46 175.0(6) . . . . ?
O5 C34 C35 C46 -8.1(9) . . . . ?
C48 O6 C36 C35 -100.1(7) . . . . ?
C48 O6 C36 C37 83.1(7) . . . . ?
C34 C35 C36 O6 -174.4(5) . . . . ?
C46 C35 C36 O6 7.8(9) . . . . ?
C34 C35 C36 C37 2.4(9) . . . . ?
C46 C35 C36 C37 -175.4(6) . . . . ?
O6 C36 C37 C38 176.4(5) . . . . ?
C35 C36 C37 C38 -0.4(9) . . . . ?
O6 C36 C37 C39 -7.0(8) . . . . ?
C35 C36 C37 C39 176.3(5) . . . . ?
C36 C37 C38 C33 -1.4(9) . . . . ?
C39 C37 C38 C33 -177.9(5) . . . . ?
C34 C33 C38 C37 1.0(8) . . . . ?
C23 C33 C38 C37 179.6(5) . . . . ?
C38 C37 C39 C49 92.2(7) . . . . ?
C36 C37 C39 C49 -84.4(7) . . . . ?
C38 C37 C39 C40 -36.1(8) . . . . ?
C36 C37 C39 C40 147.4(6) . . . . ?
C49 C39 C40 C41 61.9(8) . . . . ?
C37 C39 C40 C41 -173.7(6) . . . . ?
C39 C40 C41 C42 171.0(7) . . . . ?
C40 C41 C42 C43 -71.8(10) . . . . ?
C41 C42 C43 C44 -174.7(14) . . . . ?
C41 C42 C43 C44B 179(4) . . . . ?
C42 C43 C44 C45 -177.7(15) . . . . ?
C44B C43 C44 C45 -159(14) . . . . ?
C42 C43 C44B C45B 180(4) . . . . ?
C44 C43 C44B C45B 17(10) . . . . ?
C36 O6 C48 O7 -91.9(7) . . . . ?
C50 O7 C48 O6 92.3(7) . . . . ?
C40 C39 C49 C54 38.5(9) . . . . ?
C37 C39 C49 C54 -90.2(7) . . . . ?
C40 C39 C49 C50 -144.6(6) . . . . ?
C37 C39 C49 C50 86.7(7) . . . . ?
C48 O7 C50 C51 101.6(7) . . . . ?
C48 O7 C50 C49 -82.7(8) . . . . ?
C54 C49 C50 O7 -178.1(6) . . . . ?
C39 C49 C50 O7 4.9(9) . . . . ?
C54 C49 C50 C51 -2.5(10) . . . . ?
C39 C49 C50 C51 -179.5(6) . . . . ?
O7 C50 C51 C52 177.6(6) . . . . ?
C49 C50 C51 C52 1.9(10) . . . . ?
O7 C50 C51 C62 -1.8(10) . . . . ?
C49 C50 C51 C62 -177.5(6) . . . . ?
C64 O8 C52 C53 84.0(7) . . . . ?
C64 O8 C52 C51 -98.5(7) . . . . ?
C50 C51 C52 O8 -177.9(6) . . . . ?
C62 C51 C52 O8 1.5(10) . . . . ?
C50 C51 C52 C53 -0.5(10) . . . . ?
C62 C51 C52 C53 178.9(6) . . . . ?
O8 C52 C53 C54 177.1(6) . . . . ?
C51 C52 C53 C54 -0.2(9) . . . . ?
O8 C52 C53 C55 -5.6(9) . . . . ?
C51 C52 C53 C55 177.1(6) . . . . ?
C50 C49 C54 C53 1.8(10) . . . . ?
C39 C49 C54 C53 178.7(6) . . . . ?
C52 C53 C54 C49 -0.4(9) . . . . ?
C55 C53 C54 C49 -177.7(6) . . . . ?
C52 C53 C55 C1 -85.6(7) . . . . ?
C54 C53 C55 C1 91.6(7) . . . . ?
C52 C53 C55 C56 147.1(6) . . . . ?
C54 C53 C55 C56 -35.8(8) . . . . ?
C6 C1 C55 C53 -94.7(7) . . . . ?
C2 C1 C55 C53 81.6(7) . . . . ?
C6 C1 C55 C56 33.4(8) . . . . ?
C2 C1 C55 C56 -150.3(6) . . . . ?
C53 C55 C56 C57 -54.3(7) . . . . ?
C1 C55 C56 C57 -179.0(5) . . . . ?
C55 C56 C57 C58 -167.9(6) . . . . ?
C56 C57 C58 C59 -167.9(6) . . . . ?
C57 C58 C59 C60 -176.7(6) . . . . ?
C58 C59 C60 C61 -177.1(6) . . . . ?
C2 O1 C64 O8 90.0(7) . . . . ?
C52 O8 C64 O1 -92.3(7) . . . . ?
C68 O9 C65 C66 57.8(13) . . . . ?
O9 C65 C66 O10 -60.5(14) . . . . ?
C67 O10 C66 C65 57.5(13) . . . . ?
C66 O10 C67 C68 -53.5(13) . . . . ?
C65 O9 C68 C67 -55.1(13) . . . . ?
O10 C67 C68 O9 54.0(15) . . . . ?
C72 O11 C69 C70 53(2) . . . . ?
C71 O12 C70 C69 60(2) . . . . ?
O11 C69 C70 O12 -58(2) . . . . ?
C70 O12 C71 C72 -61.5(19) . . . . ?
C69 O11 C72 C71 -51(2) . . . . ?
O12 C71 C72 O11 59(2) . . . . ?
C76 O13 C73 C74 58(3) . . . . ?
C75 O14 C74 C73 49(4) . . . . ?
O13 C73 C74 O14 -45(4) . . . . ?
C74 O14 C75 C76 -74(3) . . . . ?
C73 O13 C76 C75 -73(3) . . . . ?
O14 C75 C76 O13 87(3) . . . . ?
C76B O13B C73B C74B 61(4) . . . . ?
C75B O14B C74B C73B 55(4) . . . . ?
O13B C73B C74B O14B -75(3) . . . . ?
C74B O14B C75B C76B -31(5) . . . . ?
C73B O13B C76B C75B -26(4) . . . . ?
O14B C75B C76B O13B 13(5) . . . . ?
C80 O15 C77 C78 70(4) . . . . ?
C79 O16 C78 C77 52(3) . . . . ?
O15 C77 C78 O16 -60(4) . . . . ?
C78 O16 C79 C80 -55(3) . . . . ?
C77 O15 C80 C79 -82(3) . . . . ?
O16 C79 C80 O15 76(3) . . . . ?
C80B O15B C77B C78B 45(6) . . . . ?
O15B C77B C78B O16B -53(5) . . . . ?
C79B O16B C78B C77B 60(2) . . . . ?
C78B O16B C79B C80B -81(3) . . . . ?
C77B O15B C80B C79B -35(4) . . . . ?
O16B C79B C80B O15B 56(3) . . . . ?

_refine_diff_density_max         4.521
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.177

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1027140'
#######################################################################
#
#                 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_4c.Pyridine
_audit_creation_date             2014-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H76 I4 O8, 7(C5 H5 N)'
_chemical_formula_sum            'C103 H111 I4 N7 O8'
_chemical_formula_weight         2082.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H60 O8 N4 I4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   27.3028(5)
_cell_length_b                   12.2692(2)
_cell_length_c                   29.3240(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.8176(15)
_cell_angle_gamma                90
_cell_volume                     9822.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      75.3830
_cell_measurement_theta_min      3.9400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.416
_exptl_absorpt_correction_T_max  0.232
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       brick
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.5087
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.1181
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19709
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         76.848
_diffrn_reflns_theta_min         3.014
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0479110000
_diffrn_orient_matrix_UB_12      0.0087794000
_diffrn_orient_matrix_UB_13      -0.0268496000
_diffrn_orient_matrix_UB_21      -0.0295087000
_diffrn_orient_matrix_UB_22      -0.0034341000
_diffrn_orient_matrix_UB_23      -0.0451612000
_diffrn_orient_matrix_UB_31      -0.0041501000
_diffrn_orient_matrix_UB_32      0.1252212000
_diffrn_orient_matrix_UB_33      0.0006448000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8788
_reflns_number_total             10048
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         10048
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+6.1300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C31A, C31B}
3. Restrained distances
 H32B-H46
 2.1 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N3 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31A) = Uanis(C31B)
5. Others
 Sof(I1B)=1-FVAR(1)
 Sof(I1A)=FVAR(1)
 Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=
 Sof(H32D)=Sof(C33B)=Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=1-FVAR(2)
 Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=
 Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C11(H11), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B),
  C30(H30A,H30B), C30(H30C,H30D), C31A(H31A,H31B), C32A(H32A,H32B), C33A(H33A,
 H33B), C31B(H31C,H31D), C32B(H32C,H32D), C33B(H33C,H33D)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C23(H23), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I1A I 0.74250(2) 0.78761(19) 0.38969(4) 0.0534(3) Uani 0.872(8) 1 d . . P A 1
I1B I 0.7383(4) 0.7433(13) 0.3980(3) 0.0649(18) Uani 0.128(8) 1 d . . P A 2
I2 I 0.92869(2) 0.94474(2) 0.08129(2) 0.05277(9) Uani 1 1 d . . . . .
O1 O 0.80237(9) 0.5243(2) 0.24876(8) 0.0467(5) Uani 1 1 d . . . . .
O2 O 0.85559(9) 0.5811(2) 0.16836(8) 0.0451(5) Uani 1 1 d . . . . .
O3 O 1.01284(9) 0.5880(2) 0.09865(8) 0.0455(5) Uani 1 1 d . . . . .
O4 O 1.11364(9) 0.5345(2) 0.10620(8) 0.0471(5) Uani 1 1 d . . . . .
C1 C 0.78169(14) 0.6705(4) 0.35582(13) 0.0567(10) Uani 1 1 d . . . . .
C2 C 0.80914(14) 0.6093(4) 0.33877(12) 0.0510(8) Uani 1 1 d . . . . .
C3 C 0.84508(13) 0.5347(3) 0.32107(11) 0.0443(7) Uani 1 1 d . . . . .
C4 C 0.88405(12) 0.4989(3) 0.34914(10) 0.0422(7) Uani 1 1 d . . . . .
C5 C 0.91842(12) 0.4245(3) 0.33391(10) 0.0384(6) Uani 1 1 d . . . . .
C6 C 0.91388(11) 0.3884(3) 0.28881(10) 0.0387(6) Uani 1 1 d . . . . .
H6 H 0.9378 0.3393 0.2776 0.046 Uiso 1 1 calc R . . . .
C7 C 0.87597(12) 0.4209(3) 0.25956(10) 0.0388(6) Uani 1 1 d . . . . .
C8 C 0.84157(12) 0.4953(3) 0.27603(11) 0.0419(7) Uani 1 1 d . . . . .
C9 C 0.80398(14) 0.6333(4) 0.23027(12) 0.0512(8) Uani 1 1 d . . . . .
H9A H 0.8005 0.6863 0.2555 0.061 Uiso 1 1 calc R . . . .
H9B H 0.7758 0.6434 0.2090 0.061 Uiso 1 1 calc R . . . .
C10 C 0.85074(14) 0.6573(3) 0.20530(13) 0.0501(8) Uani 1 1 d . . . . .
H10A H 0.8499 0.7327 0.1932 0.060 Uiso 1 1 calc R . . . .
H10B H 0.8791 0.6508 0.2265 0.060 Uiso 1 1 calc R . . . .
C11 C 0.87230(11) 0.3787(3) 0.21067(10) 0.0388(6) Uani 1 1 d . . . . .
H11 H 0.8398 0.4028 0.1982 0.047 Uiso 1 1 calc R . . . .
C12 C 0.87251(12) 0.2545(3) 0.20917(11) 0.0431(7) Uani 1 1 d . . . . .
H12A H 0.9014 0.2269 0.2264 0.052 Uiso 1 1 calc R . . . .
H12B H 0.8754 0.2301 0.1771 0.052 Uiso 1 1 calc R . . . .
C13 C 0.82602(14) 0.2064(3) 0.22942(13) 0.0499(8) Uani 1 1 d . . . . .
H13A H 0.8228 0.2331 0.2611 0.060 Uiso 1 1 calc R . . . .
H13B H 0.7974 0.2333 0.2117 0.060 Uiso 1 1 calc R . . . .
C14 C 0.82493(16) 0.0841(4) 0.22981(14) 0.0566(9) Uani 1 1 d . . . . .
H14A H 0.8387 0.0570 0.2009 0.068 Uiso 1 1 calc R . . . .
H14B H 0.7904 0.0597 0.2310 0.068 Uiso 1 1 calc R . . . .
C15 C 0.85310(18) 0.0329(4) 0.26928(16) 0.0616(10) Uani 1 1 d . . . . .
H15A H 0.8378 0.0545 0.2983 0.074 Uiso 1 1 calc R . . . .
H15B H 0.8871 0.0607 0.2696 0.074 Uiso 1 1 calc R . . . .
C16 C 0.8539(2) -0.0904(5) 0.2659(2) 0.0773(13) Uani 1 1 d . . . . .
H16A H 0.8198 -0.1173 0.2633 0.093 Uiso 1 1 calc R . . . .
H16B H 0.8710 -0.1115 0.2376 0.093 Uiso 1 1 calc R . . . .
C17 C 0.8786(3) -0.1447(5) 0.3057(2) 0.0885(17) Uani 1 1 d . . . . .
H17A H 0.8821 -0.2228 0.2995 0.133 Uiso 1 1 calc GR . . . .
H17B H 0.8589 -0.1345 0.3330 0.133 Uiso 1 1 calc GR . . . .
H17C H 0.9111 -0.1124 0.3107 0.133 Uiso 1 1 calc GR . . . .
C18 C 0.91113(12) 0.4333(3) 0.18188(10) 0.0387(6) Uani 1 1 d . . . . .
C19 C 0.90144(12) 0.5353(3) 0.16318(10) 0.0403(6) Uani 1 1 d . . . . .
C20 C 0.93614(12) 0.5906(3) 0.13666(11) 0.0421(7) Uani 1 1 d . . . . .
C21 C 0.98062(12) 0.5380(3) 0.12840(10) 0.0406(6) Uani 1 1 d . . . . .
C22 C 0.99184(12) 0.4363(3) 0.14621(10) 0.0383(6) Uani 1 1 d . . . . .
C23 C 0.95665(11) 0.3857(3) 0.17337(10) 0.0374(6) Uani 1 1 d . . . . .
H23 H 0.9640 0.3167 0.1865 0.045 Uiso 1 1 calc R . . . .
C24 C 0.92750(13) 0.6981(3) 0.11899(12) 0.0467(7) Uani 1 1 d . . . . .
C25 C 0.92479(15) 0.7888(3) 0.10492(12) 0.0503(8) Uani 1 1 d . . . . .
C26 C 1.04670(13) 0.6635(3) 0.11956(12) 0.0478(7) Uani 1 1 d . . . . .
H26A H 1.0480 0.6520 0.1530 0.057 Uiso 1 1 calc R . . . .
H26B H 1.0360 0.7393 0.1135 0.057 Uiso 1 1 calc R . . . .
C27 C 1.09660(14) 0.6440(3) 0.09953(12) 0.0504(8) Uani 1 1 d . . . . .
H27A H 1.0951 0.6599 0.0664 0.061 Uiso 1 1 calc R . . . .
H27B H 1.1204 0.6951 0.1137 0.061 Uiso 1 1 calc R . . . .
C28 C 1.04045(12) 0.3831(3) 0.13495(10) 0.0395(6) Uani 1 1 d . . . . .
H28 H 1.0487 0.4077 0.1035 0.047 Uiso 1 1 calc R . . . .
C29 C 1.03855(12) 0.2578(3) 0.13325(11) 0.0426(7) Uani 1 1 d . . . . .
H29A H 1.0386 0.2288 0.1647 0.051 Uiso 1 1 calc R . . . .
H29B H 1.0077 0.2347 0.1180 0.051 Uiso 1 1 calc R . . . .
C30 C 1.08186(15) 0.2102(4) 0.10770(16) 0.0601(10) Uani 1 1 d . . . . .
H30A H 1.0832 0.2442 0.0771 0.072 Uiso 0.659(13) 1 calc R . P B 1
H30B H 1.1125 0.2295 0.1243 0.072 Uiso 0.659(13) 1 calc R . P B 1
H30C H 1.0832 0.2442 0.0771 0.072 Uiso 0.341(13) 1 calc R . P B 2
H30D H 1.1125 0.2295 0.1243 0.072 Uiso 0.341(13) 1 calc R . P B 2
C31A C 1.07980(19) 0.0893(5) 0.1021(2) 0.0772(16) Uani 0.659(13) 1 d . . P B 1
H31A H 1.0467 0.0669 0.0915 0.093 Uiso 0.659(13) 1 calc R . P B 1
H31B H 1.0868 0.0531 0.1317 0.093 Uiso 0.659(13) 1 calc R . P B 1
C32A C 1.1199(2) 0.0548(5) 0.0654(3) 0.0541(18) Uani 0.659(13) 1 d . . P B 1
H32A H 1.1135 0.0946 0.0366 0.065 Uiso 0.659(13) 1 calc R . P B 1
H32B H 1.1528 0.0763 0.0768 0.065 Uiso 0.659(13) 1 calc DR . P B 1
C33A C 1.1195(3) -0.0657(6) 0.0561(3) 0.065(2) Uani 0.659(13) 1 d . . P B 1
H33A H 1.0865 -0.0863 0.0446 0.078 Uiso 0.659(13) 1 calc R . P B 1
H33B H 1.1251 -0.1048 0.0853 0.078 Uiso 0.659(13) 1 calc R . P B 1
C34A C 1.1569(5) -0.1038(9) 0.0224(4) 0.074(3) Uani 0.659(13) 1 d . . P B 1
H34A H 1.1545 -0.0593 -0.0052 0.111 Uiso 0.659(13) 1 calc GR . P B 1
H34B H 1.1507 -0.1804 0.0147 0.111 Uiso 0.659(13) 1 calc GR . P B 1
H34C H 1.1897 -0.0966 0.0359 0.111 Uiso 0.659(13) 1 calc GR . P B 1
C31B C 1.07980(19) 0.0893(5) 0.1021(2) 0.0772(16) Uani 0.341(13) 1 d . . P B 2
H31C H 1.0654 0.0634 0.1310 0.093 Uiso 0.341(13) 1 calc R . P B 2
H31D H 1.0541 0.0780 0.0785 0.093 Uiso 0.341(13) 1 calc R . P B 2
C32B C 1.1167(5) 0.0072(10) 0.0917(4) 0.054(3) Uani 0.341(13) 1 d . . P B 2
H32C H 1.1046 -0.0676 0.0972 0.065 Uiso 0.341(13) 1 calc R . P B 2
H32D H 1.1474 0.0190 0.1094 0.065 Uiso 0.341(13) 1 calc R . P B 2
C33B C 1.1235(5) 0.0291(15) 0.0416(6) 0.062(4) Uani 0.341(13) 1 d . . P B 2
H33C H 1.1329 0.1063 0.0373 0.075 Uiso 0.341(13) 1 calc R . P B 2
H33D H 1.0920 0.0170 0.0252 0.075 Uiso 0.341(13) 1 calc R . P B 2
C34B C 1.1638(8) -0.046(2) 0.0204(6) 0.080(7) Uani 0.341(13) 1 d . . P B 2
H34D H 1.1718 -0.0197 -0.0102 0.121 Uiso 0.341(13) 1 calc GR . P B 2
H34E H 1.1514 -0.1210 0.0183 0.121 Uiso 0.341(13) 1 calc GR . P B 2
H34F H 1.1933 -0.0446 0.0398 0.121 Uiso 0.341(13) 1 calc GR . P B 2
N3 N 1.2534(2) 0.3632(6) 0.1516(3) 0.115(2) Uani 1 1 d . . . . .
C45 C 1.2263(4) 0.2732(10) 0.1441(4) 0.145(4) Uani 1 1 d . . . . .
H45 H 1.2077 0.2412 0.1678 0.174 Uiso 1 1 calc R . . . .
C46 C 1.2265(4) 0.2339(10) 0.1056(6) 0.162(5) Uani 1 1 d . . . . .
H46 H 1.2061 0.1717 0.1016 0.194 Uiso 1 1 calc DR . . . .
C47 C 1.2493(4) 0.2623(9) 0.0703(4) 0.122(3) Uani 1 1 d . U . . .
H47 H 1.2462 0.2228 0.0425 0.146 Uiso 1 1 calc R . . . .
C48 C 1.2779(4) 0.3504(10) 0.0736(4) 0.146(4) Uani 1 1 d . . . . .
H48 H 1.2948 0.3776 0.0479 0.175 Uiso 1 1 calc R . . . .
C49 C 1.2823(4) 0.4019(8) 0.1165(4) 0.127(3) Uani 1 1 d . . . . .
H49 H 1.3043 0.4609 0.1212 0.153 Uiso 1 1 calc R . . . .
N4 N 1.0000 0.0950(7) 0.2500 0.0823(17) Uani 1 2 d S T P . .
C50 C 0.9829(2) 0.0366(6) 0.21477(19) 0.0805(15) Uani 1 1 d . . . . .
H50 H 0.9708 0.0750 0.1888 0.097 Uiso 1 1 calc R . . . .
C51 C 0.9814(2) -0.0755(6) 0.21357(19) 0.0852(16) Uani 1 1 d . . . . .
H51 H 0.9678 -0.1123 0.1879 0.102 Uiso 1 1 calc R . . . .
C52 C 1.0000 -0.1339(9) 0.2500 0.096(3) Uani 1 2 d S T P . .
H52 H 1.0000 -0.2113 0.2500 0.116 Uiso 1 2 calc RS T P . .
N1 N 0.94175(14) 1.1557(3) 0.04893(11) 0.0572(8) Uani 1 1 d . . . . .
C35 C 0.97696(19) 1.1774(4) 0.01938(14) 0.0641(11) Uani 1 1 d . . . . .
H35 H 0.9954 1.1178 0.0081 0.077 Uiso 1 1 calc R . . . .
C36 C 0.9883(2) 1.2787(5) 0.00420(17) 0.0767(14) Uani 1 1 d . . . . .
H36 H 1.0140 1.2897 -0.0169 0.092 Uiso 1 1 calc R . . . .
C37 C 0.9616(2) 1.3647(5) 0.0204(2) 0.0798(15) Uani 1 1 d . . . . .
H37 H 0.9682 1.4368 0.0104 0.096 Uiso 1 1 calc R . . . .
C38 C 0.9254(2) 1.3456(4) 0.05099(19) 0.0729(14) Uani 1 1 d . . . . .
H38 H 0.9068 1.4042 0.0630 0.087 Uiso 1 1 calc R . . . .
C39 C 0.91620(17) 1.2398(4) 0.06417(14) 0.0596(10) Uani 1 1 d . . . . .
H39 H 0.8905 1.2267 0.0850 0.071 Uiso 1 1 calc R . . . .
N2 N 0.69912(14) 0.9349(4) 0.44724(12) 0.0622(9) Uani 1 1 d . . . . .
C40 C 0.70244(16) 0.9065(4) 0.49073(15) 0.0606(10) Uani 1 1 d . . . . .
H40 H 0.7182 0.8396 0.4980 0.073 Uiso 1 1 calc R . . . .
C41 C 0.68464(17) 0.9674(5) 0.52573(15) 0.0663(11) Uani 1 1 d . . . . .
H41 H 0.6891 0.9444 0.5564 0.080 Uiso 1 1 calc R . . . .
C42 C 0.66056(19) 1.0610(5) 0.51594(18) 0.0712(12) Uani 1 1 d . . . . .
H42 H 0.6467 1.1031 0.5397 0.085 Uiso 1 1 calc R . . . .
C43 C 0.65627(19) 1.0942(4) 0.4722(2) 0.0744(13) Uani 1 1 d . . . . .
H43 H 0.6396 1.1600 0.4649 0.089 Uiso 1 1 calc R . . . .
C44 C 0.67654(19) 1.0309(5) 0.43791(17) 0.0742(14) Uani 1 1 d . . . . .
H44 H 0.6745 1.0557 0.4072 0.089 Uiso 1 1 calc R . . . .


_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
I1A C1 2.056(4) . ?
I1B C1 1.941(6) . ?
I2 C25 2.038(4) . ?
O1 C8 1.374(4) . ?
O1 C9 1.443(5) . ?
O2 C10 1.439(4) . ?
O2 C19 1.382(4) . ?
O3 C21 1.390(4) . ?
O3 C26 1.439(5) . ?
O4 C4 1.381(4) 2_755 ?
O4 C27 1.435(5) . ?
C1 C2 1.178(6) . ?
C2 C3 1.444(5) . ?
C3 C4 1.406(5) . ?
C3 C8 1.408(4) . ?
C4 O4 1.381(4) 2_755 ?
C4 C5 1.387(5) . ?
C5 C6 1.399(4) . ?
C5 C28 1.524(4) 2_755 ?
C6 C7 1.393(5) . ?
C7 C8 1.400(5) . ?
C7 C11 1.527(4) . ?
C9 C10 1.510(5) . ?
C11 C12 1.524(5) . ?
C11 C18 1.520(4) . ?
C12 C13 1.528(5) . ?
C13 C14 1.501(6) . ?
C14 C15 1.516(6) . ?
C15 C16 1.517(7) . ?
C16 C17 1.497(8) . ?
C18 C19 1.391(5) . ?
C18 C23 1.399(4) . ?
C19 C20 1.408(5) . ?
C20 C21 1.400(5) . ?
C20 C24 1.436(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.402(4) . ?
C22 C28 1.520(4) . ?
C24 C25 1.190(6) . ?
C26 C27 1.510(5) . ?
C28 C5 1.524(4) 2_755 ?
C28 C29 1.538(5) . ?
C29 C30 1.525(5) . ?
C30 C31A 1.493(7) . ?
C31A C32A 1.604(9) . ?
C32A C33A 1.504(10) . ?
C33A C34A 1.505(14) . ?
C32B C33B 1.509(19) . ?
C33B C34B 1.57(2) . ?
N3 C45 1.346(12) . ?
N3 C49 1.389(13) . ?
C45 C46 1.230(16) . ?
C46 C47 1.264(17) . ?
C47 C48 1.336(15) . ?
C48 C49 1.409(15) . ?
N4 C50 1.337(8) . ?
N4 C50 1.337(8) 2_755 ?
C50 C51 1.376(9) . ?
C51 C52 1.377(8) . ?
C52 C51 1.377(8) 2_755 ?
N1 C35 1.330(6) . ?
N1 C39 1.327(6) . ?
C35 C36 1.358(8) . ?
C36 C37 1.371(9) . ?
C37 C38 1.365(9) . ?
C38 C39 1.378(8) . ?
N2 C40 1.324(6) . ?
N2 C44 1.356(7) . ?
C40 C41 1.364(6) . ?
C41 C42 1.352(8) . ?
C42 C43 1.348(8) . ?
C43 C44 1.392(8) . ?

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
C8 O1 C9 115.5(3) . . ?
C19 O2 C10 116.1(3) . . ?
C21 O3 C26 115.2(3) . . ?
C4 O4 C27 115.8(3) 2_755 . ?
C2 C1 I1A 171.8(4) . . ?
C2 C1 I1B 164.0(6) . . ?
C1 C2 C3 175.6(4) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 C8 118.9(3) . . ?
C8 C3 C2 121.1(3) . . ?
O4 C4 C3 118.7(3) 2_755 . ?
O4 C4 C5 119.4(3) 2_755 . ?
C5 C4 C3 121.8(3) . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 C28 121.5(3) . 2_755 ?
C6 C5 C28 121.0(3) . 2_755 ?
C7 C6 C5 123.1(3) . . ?
C6 C7 C8 118.1(3) . . ?
C6 C7 C11 121.3(3) . . ?
C8 C7 C11 120.7(3) . . ?
O1 C8 C3 119.9(3) . . ?
O1 C8 C7 119.3(3) . . ?
C7 C8 C3 120.6(3) . . ?
O1 C9 C10 113.2(3) . . ?
O2 C10 C9 109.0(3) . . ?
C12 C11 C7 111.5(3) . . ?
C18 C11 C7 109.6(3) . . ?
C18 C11 C12 114.9(3) . . ?
C11 C12 C13 111.8(3) . . ?
C14 C13 C12 113.9(3) . . ?
C13 C14 C15 114.2(4) . . ?
C14 C15 C16 111.7(4) . . ?
C17 C16 C15 113.5(5) . . ?
C19 C18 C11 119.1(3) . . ?
C19 C18 C23 118.0(3) . . ?
C23 C18 C11 122.9(3) . . ?
O2 C19 C18 119.3(3) . . ?
O2 C19 C20 118.9(3) . . ?
C18 C19 C20 121.7(3) . . ?
C19 C20 C24 122.2(3) . . ?
C21 C20 C19 117.8(3) . . ?
C21 C20 C24 120.0(3) . . ?
O3 C21 C20 117.6(3) . . ?
C22 C21 O3 119.7(3) . . ?
C22 C21 C20 122.5(3) . . ?
C21 C22 C23 117.6(3) . . ?
C21 C22 C28 119.6(3) . . ?
C23 C22 C28 122.7(3) . . ?
C18 C23 C22 122.3(3) . . ?
C25 C24 C20 174.0(4) . . ?
C24 C25 I2 173.4(4) . . ?
O3 C26 C27 108.1(3) . . ?
O4 C27 C26 112.8(3) . . ?
C5 C28 C29 112.1(3) 2_755 . ?
C22 C28 C5 111.4(3) . 2_755 ?
C22 C28 C29 114.0(3) . . ?
C30 C29 C28 111.9(3) . . ?
C31A C30 C29 114.0(4) . . ?
C30 C31A C32A 108.1(5) . . ?
C33A C32A C31A 112.2(6) . . ?
C32A C33A C34A 114.9(8) . . ?
C32B C33B C34B 112.2(12) . . ?
C45 N3 C49 118.5(9) . . ?
C46 C45 N3 117.5(11) . . ?
C45 C46 C47 130.8(12) . . ?
C46 C47 C48 117.2(10) . . ?
C47 C48 C49 118.1(11) . . ?
N3 C49 C48 117.7(9) . . ?
C50 N4 C50 115.1(8) . 2_755 ?
N4 C50 C51 124.4(6) . . ?
C50 C51 C52 119.3(7) . . ?
C51 C52 C51 117.3(10) . 2_755 ?
C39 N1 C35 116.8(4) . . ?
N1 C35 C36 124.6(5) . . ?
C35 C36 C37 117.7(5) . . ?
C38 C37 C36 119.3(5) . . ?
C37 C38 C39 118.9(5) . . ?
N1 C39 C38 122.6(5) . . ?
C40 N2 C44 116.6(4) . . ?
N2 C40 C41 124.1(5) . . ?
C42 C41 C40 118.9(5) . . ?
C43 C42 C41 119.6(5) . . ?
C42 C43 C44 119.3(5) . . ?
N2 C44 C43 121.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C9 C10 O2 59.3(4) . . . . ?
O2 C19 C20 C21 -174.2(3) . . . . ?
O2 C19 C20 C24 7.0(5) . . . . ?
O3 C21 C22 C23 -175.5(3) . . . . ?
O3 C21 C22 C28 3.1(5) . . . . ?
O3 C26 C27 O4 -58.4(4) . . . . ?
O4 C4 C5 C6 178.3(3) 2_755 . . . ?
O4 C4 C5 C28 -1.5(5) 2_755 . . 2_755 ?
C2 C3 C4 O4 1.5(5) . . . 2_755 ?
C2 C3 C4 C5 177.9(3) . . . . ?
C2 C3 C8 O1 -2.7(6) . . . . ?
C2 C3 C8 C7 -178.5(4) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C3 C4 C5 C28 -177.9(3) . . . 2_755 ?
C4 O4 C27 C26 -56.4(4) 2_755 . . . ?
C4 C3 C8 O1 176.4(3) . . . . ?
C4 C3 C8 C7 0.6(5) . . . . ?
C4 C5 C6 C7 -2.1(5) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C5 C6 C7 C11 -179.5(3) . . . . ?
C5 C28 C29 C30 -70.4(3) 2_755 . . . ?
C6 C7 C8 O1 -176.5(3) . . . . ?
C6 C7 C8 C3 -0.7(5) . . . . ?
C6 C7 C11 C12 54.5(4) . . . . ?
C6 C7 C11 C18 -73.9(4) . . . . ?
C7 C11 C12 C13 67.8(4) . . . . ?
C7 C11 C18 C19 -83.8(3) . . . . ?
C7 C11 C18 C23 95.9(4) . . . . ?
C8 O1 C9 C10 53.5(4) . . . . ?
C8 C3 C4 O4 -177.6(3) . . . 2_755 ?
C8 C3 C4 C5 -1.3(6) . . . . ?
C8 C7 C11 C12 -126.6(3) . . . . ?
C8 C7 C11 C18 105.0(4) . . . . ?
C9 O1 C8 C3 76.5(4) . . . . ?
C9 O1 C8 C7 -107.7(4) . . . . ?
C10 O2 C19 C18 96.8(4) . . . . ?
C10 O2 C19 C20 -87.1(4) . . . . ?
C11 C7 C8 O1 4.5(5) . . . . ?
C11 C7 C8 C3 -179.7(3) . . . . ?
C11 C12 C13 C14 -178.6(3) . . . . ?
C11 C18 C19 O2 -4.7(4) . . . . ?
C11 C18 C19 C20 179.3(3) . . . . ?
C11 C18 C23 C22 179.1(3) . . . . ?
C12 C11 C18 C19 149.7(3) . . . . ?
C12 C11 C18 C23 -30.6(4) . . . . ?
C12 C13 C14 C15 81.4(4) . . . . ?
C13 C14 C15 C16 -175.7(4) . . . . ?
C14 C15 C16 C17 -176.4(5) . . . . ?
C18 C11 C12 C13 -166.7(3) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C18 C19 C20 C24 -177.0(3) . . . . ?
C19 O2 C10 C9 -135.4(3) . . . . ?
C19 C18 C23 C22 -1.2(4) . . . . ?
C19 C20 C21 O3 174.0(3) . . . . ?
C19 C20 C21 C22 -1.7(5) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C20 C21 C22 C28 178.7(3) . . . . ?
C21 O3 C26 C27 136.5(3) . . . . ?
C21 C22 C23 C18 1.4(5) . . . . ?
C21 C22 C28 C5 83.1(3) . . . 2_755 ?
C21 C22 C28 C29 -148.8(3) . . . . ?
C22 C28 C29 C30 161.8(3) . . . . ?
C23 C18 C19 O2 175.6(3) . . . . ?
C23 C18 C19 C20 -0.5(5) . . . . ?
C23 C22 C28 C5 -98.4(4) . . . 2_755 ?
C23 C22 C28 C29 29.7(4) . . . . ?
C24 C20 C21 O3 -7.2(5) . . . . ?
C24 C20 C21 C22 177.1(3) . . . . ?
C26 O3 C21 C20 89.0(4) . . . . ?
C26 O3 C21 C22 -95.2(4) . . . . ?
C28 C5 C6 C7 177.7(3) 2_755 . . . ?
C28 C22 C23 C18 -177.1(3) . . . . ?
C28 C29 C30 C31A -175.8(4) . . . . ?
C29 C30 C31A C32A 167.1(4) . . . . ?
C30 C31A C32A C33A -177.9(6) . . . . ?
C31A C32A C33A C34A -179.1(7) . . . . ?
N3 C45 C46 C47 2(3) . . . . ?
C45 N3 C49 C48 6.0(15) . . . . ?
C45 C46 C47 C48 -1(3) . . . . ?
C46 C47 C48 C49 2.9(17) . . . . ?
C47 C48 C49 N3 -5.3(16) . . . . ?
C49 N3 C45 C46 -4.2(18) . . . . ?
N4 C50 C51 C52 -2.1(10) . . . . ?
C50 N4 C50 C51 1.1(5) 2_755 . . . ?
C50 C51 C52 C51 1.0(4) . . . 2_755 ?
N1 C35 C36 C37 -0.1(8) . . . . ?
C35 N1 C39 C38 -0.8(6) . . . . ?
C35 C36 C37 C38 0.5(8) . . . . ?
C36 C37 C38 C39 -1.1(8) . . . . ?
C37 C38 C39 N1 1.2(7) . . . . ?
C39 N1 C35 C36 0.3(7) . . . . ?
N2 C40 C41 C42 2.3(8) . . . . ?
C40 N2 C44 C43 -2.4(7) . . . . ?
C40 C41 C42 C43 -2.5(8) . . . . ?
C41 C42 C43 C44 0.4(8) . . . . ?
C42 C43 C44 N2 2.2(8) . . . . ?
C44 N2 C40 C41 0.2(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-18 -1 0 0.1065 -17.9999 -1.0000 -0.0001 -0.8712 0.5346 -0.0505
18 0 0 0.0592 17.9998 -0.0000 -0.0001 0.8624 -0.5311 -0.0747
4 8 0 0.2073 4.0007 8.0002 0.0018 0.2619 -0.1456 0.9852
-6 -8 0 0.2421 -6.0007 -8.0002 -0.0018 -0.3577 0.2046 -0.9769
0 0 -19 0.0574 -0.0003 0.0001 -19.0000 0.5101 0.8581 -0.0122
0 0 19 0.0607 0.0003 -0.0001 19.0000 -0.5101 -0.8581 0.0122
-14 0 -11 0.1016 -14.0000 0.0001 -10.9999 -0.3754 0.9099 0.0510
14 0 11 0.0705 14.0000 -0.0001 10.9999 0.3754 -0.9099 -0.0510
-18 0 0 0.0918 -17.9998 0.0000 0.0001 -0.8624 0.5311 0.0747
-14 0 11 0.0869 -13.9996 -0.0000 11.0001 -0.9661 -0.0837 0.0652
10 0 15 0.0558 10.0001 -0.0001 14.9999 0.0764 -0.9725 -0.0318

_database_code_depnum_ccdc_archive 'CCDC 1027141'
#######################################################################
#
#                 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_4c.BrTPA
_audit_creation_date             2014-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C68 H76 I4 O8, C H Cl3, 2(Br), H2 O, 2(C3 H6 O), 2(C12 H28 N)'
_chemical_formula_sum            'C99 H147 Br2 Cl3 I4 N2 O11'
_chemical_formula_weight         2314.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C68 H76 I4 O8 Br2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.4168(7)
_cell_length_b                   24.5753(13)
_cell_length_c                   19.1408(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.621(3)
_cell_angle_gamma                90
_cell_volume                     11005.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.2040
_cell_measurement_theta_min      3.8850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.824
_exptl_absorpt_correction_T_max  0.420
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.1692
_exptl_crystal_size_mid          0.0921
_exptl_crystal_size_min          0.0789
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40510
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         76.722
_diffrn_reflns_theta_min         3.006
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -81.00  -15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3676  125.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega -106.00  -13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3676  -57.0000 -150.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega   30.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       41.3676 -125.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega   93.00  177.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00  116.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   65.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   97.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -150.0000 58
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0600975000
_diffrn_orient_matrix_UB_12      0.0156838000
_diffrn_orient_matrix_UB_13      -0.0480250000
_diffrn_orient_matrix_UB_21      -0.0231456000
_diffrn_orient_matrix_UB_22      -0.0555448000
_diffrn_orient_matrix_UB_23      0.0160652000
_diffrn_orient_matrix_UB_31      -0.0139447000
_diffrn_orient_matrix_UB_32      0.0244463000
_diffrn_orient_matrix_UB_33      0.0669416000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15779
_reflns_number_total             22103
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.829
_refine_diff_density_min         -1.802
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         22103
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+14.2606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O12-H12A = O12-H12B
 0.84 with sigma of 0.02
 C96B-C97B = C96B-C98B
 1.45 with sigma of 0.02
 C96B-O10B
 1.25 with sigma of 0.02
 C102-Cl1 \\sim C102-Cl2 \\sim C102-Cl3 \\sim C103-Cl1 \\sim C103-Cl2 \\sim
C103-Cl3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C62) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(O10B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq, Uanis(C96B) \\sim Ueq, Uanis(C98B) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(C103)=Sof(H103)=1-FVAR(1)
 Sof(C102)=Sof(H102)=FVAR(1)
 Sof(O10B)=Sof(C96B)=Sof(C97B)=Sof(H97D)=Sof(H97E)=Sof(H97F)=Sof(C98B)=
 Sof(H98D)=Sof(H98E)=Sof(H98F)=1-FVAR(2)
 Sof(O10)=Sof(C96)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C98)=Sof(H98A)=
 Sof(H98B)=Sof(H98C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C14(H14), C21(H21), C7(H7), C102(H102), C103(H103)
5.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C55(H55A,H55B), C31(H31A,H31B), C30(H30A,H30B), C59(H59A,
 H59B), C34(H34A,H34B), C52(H52A,H52B), C57(H57A,H57B), C29(H29A,H29B),
 C33(H33A,H33B), C58(H58A,H58B), C54(H54A,H54B), C53(H53A,H53B), C35(H35A,H35B),
  C36(H36A,H36B), C32(H32A,H32B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C45(H45A,H45B), C47(H47A,H47B), C46(H46A,H46B), C48(H48A,H48B),
 C49(H49A,H49B), C60(H60A,H60B), C61(H61A,H61B), C67(H67A,H67B), C66(H66A,H66B),
  C69(H69A,H69B), C75(H75A,H75B), C72(H72A,H72B), C78(H78A,H78B), C76(H76A,
 H76B), C73(H73A,H73B), C70(H70A,H70B), C79(H79A,H79B), C84(H84A,H84B),
 C85(H85A,H85B), C87(H87A,H87B), C90(H90A,H90B), C81(H81A,H81B), C82(H82A,H82B),
  C91(H91A,H91B), C88(H88A,H88B)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C20(H20), C13(H13), C4(H4)
5.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C50(H50A,H50B,H50C), C68(H68A,H68B,H68C), C62(H62A,H62B,
 H62C), C95(H95A,H95B,H95C), C94(H94A,H94B,H94C), C71(H71A,H71B,H71C), C80(H80A,
 H80B,H80C), C74(H74A,H74B,H74C), C77(H77A,H77B,H77C), C86(H86A,H86B,H86C),
 C83(H83A,H83B,H83C), C92(H92A,H92B,H92C), C89(H89A,H89B,H89C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C97B(H97D,H97E,H97F), C98B(H98D,H98E,H98F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
I3 I 0.35986(2) 0.85812(2) 0.62300(2) 0.03752(10) Uani 1 1 d . . . . .
I1 I 1.12749(2) 0.85773(2) 0.87710(2) 0.03741(10) Uani 1 1 d . . . . .
I2 I 0.74949(2) 0.98220(2) 1.03082(2) 0.03588(10) Uani 1 1 d . . . . .
I4 I 0.74300(2) 0.97959(2) 0.48118(2) 0.04388(11) Uani 1 1 d . . . . .
O6 O 0.63649(16) 0.79822(18) 0.5245(2) 0.0309(8) Uani 1 1 d . . . . .
O1 O 0.95278(16) 0.76832(18) 0.9589(2) 0.0321(8) Uani 1 1 d . . . . .
O4 O 0.53909(16) 0.77399(19) 0.8082(2) 0.0336(9) Uani 1 1 d . . . . .
O3 O 0.64537(16) 0.80627(18) 0.9121(2) 0.0319(8) Uani 1 1 d . . . . .
O2 O 0.84963(16) 0.80073(18) 0.9904(2) 0.0322(8) Uani 1 1 d . . . . .
O5 O 0.53337(16) 0.76412(18) 0.5551(2) 0.0317(8) Uani 1 1 d . . . . .
O8 O 0.94705(16) 0.77574(18) 0.7061(2) 0.0329(9) Uani 1 1 d . . . . .
C28 C 0.8525(2) 0.7018(2) 0.6642(3) 0.0287(11) Uani 1 1 d . . . . .
H28 H 0.8771 0.7161 0.6360 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6351(2) 0.7013(3) 0.8510(3) 0.0297(11) Uani 1 1 d . . . . .
H14 H 0.6102 0.7150 0.8792 0.036 Uiso 1 1 calc R . . . .
C27 C 0.7421(2) 0.7006(2) 0.6279(3) 0.0286(11) Uani 1 1 d . . . . .
H27 H 0.7432 0.6663 0.6489 0.034 Uiso 1 1 calc R . . . .
C37 C 1.0034(2) 0.8019(3) 0.8501(3) 0.0343(12) Uani 1 1 d . . . . .
C40 C 0.7490(3) 0.9059(3) 0.9885(3) 0.0360(13) Uani 1 1 d . . . . .
C8 C 0.7983(2) 0.7253(2) 0.9221(3) 0.0271(11) Uani 1 1 d . . . . .
C5 C 0.8815(2) 0.7170(2) 0.8717(3) 0.0284(11) Uani 1 1 d . . . . .
C22 C 0.6891(2) 0.7237(2) 0.5933(3) 0.0267(11) Uani 1 1 d . . . . .
C51 C 0.6352(3) 0.6390(3) 0.8574(3) 0.0340(12) Uani 1 1 d . . . . .
H51A H 0.6540 0.6236 0.8236 0.041 Uiso 1 1 calc R . . . .
H51B H 0.6570 0.6286 0.9063 0.041 Uiso 1 1 calc R . . . .
C55 C 0.5116(4) 0.4713(5) 0.8401(8) 0.094(4) Uani 1 1 d . U . . .
H55A H 0.5364 0.4577 0.8858 0.113 Uiso 1 1 calc R . . . .
H55B H 0.5256 0.4574 0.8010 0.113 Uiso 1 1 calc R . . . .
C38 C 1.0484(3) 0.8252(3) 0.8613(3) 0.0395(14) Uani 1 1 d . . . . .
C19 C 0.6060(2) 0.7154(2) 0.6434(3) 0.0279(11) Uani 1 1 d . . . . .
C16 C 0.5614(2) 0.7539(2) 0.7548(3) 0.0289(11) Uani 1 1 d . . . . .
C15 C 0.6084(2) 0.7191(2) 0.7733(3) 0.0282(11) Uani 1 1 d . . . . .
C20 C 0.6297(2) 0.7005(2) 0.7173(3) 0.0274(11) Uani 1 1 d . . . . .
H20 H 0.6610 0.6772 0.7292 0.033 Uiso 1 1 calc R . . . .
C24 C 0.7385(2) 0.8054(3) 0.5715(3) 0.0307(11) Uani 1 1 d . . . . .
C42 C 0.4389(3) 0.8236(3) 0.6486(3) 0.0400(14) Uani 1 1 d . . . . .
C10 C 0.7476(2) 0.8062(3) 0.9440(3) 0.0307(12) Uani 1 1 d . . . . .
C31 C 0.6200(3) 0.8383(3) 0.8489(3) 0.0340(12) Uani 1 1 d . . . . .
H31A H 0.6349 0.8275 0.8092 0.041 Uiso 1 1 calc R . . . .
H31B H 0.6287 0.8765 0.8593 0.041 Uiso 1 1 calc R . . . .
C43 C 0.7372(2) 0.8596(3) 0.5454(3) 0.0300(11) Uani 1 1 d . . . . .
C9 C 0.7985(2) 0.7776(2) 0.9501(3) 0.0282(11) Uani 1 1 d . . . . .
C12 C 0.6934(2) 0.7274(2) 0.8837(3) 0.0289(11) Uani 1 1 d . . . . .
C13 C 0.7453(2) 0.7011(2) 0.8883(3) 0.0284(11) Uani 1 1 d . . . . .
H13 H 0.7445 0.6665 0.8683 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6956(2) 0.7798(3) 0.9108(3) 0.0298(11) Uani 1 1 d . . . . .
C3 C 0.8792(2) 0.7199(3) 0.7427(3) 0.0300(11) Uani 1 1 d . . . . .
C6 C 0.9281(2) 0.7524(2) 0.8877(3) 0.0300(11) Uani 1 1 d . . . . .
C18 C 0.5585(2) 0.7493(3) 0.6267(3) 0.0310(12) Uani 1 1 d . . . . .
C21 C 0.6323(2) 0.6950(2) 0.5851(3) 0.0291(11) Uani 1 1 d . . . . .
H21 H 0.6065 0.7061 0.5379 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8583(2) 0.7011(2) 0.7987(3) 0.0269(11) Uani 1 1 d . . . . .
H4 H 0.8277 0.6770 0.7874 0.032 Uiso 1 1 calc R . . . .
C2 C 0.9255(2) 0.7554(3) 0.7600(3) 0.0307(12) Uani 1 1 d . . . . .
C30 C 0.8773(3) 0.8361(3) 0.9515(3) 0.0346(12) Uani 1 1 d . . . . .
H30A H 0.8715 0.8738 0.9628 0.041 Uiso 1 1 calc R . . . .
H30B H 0.8612 0.8308 0.8994 0.041 Uiso 1 1 calc R . . . .
C44 C 0.7373(3) 0.9048(3) 0.5255(4) 0.0396(14) Uani 1 1 d . . . . .
C39 C 0.7483(2) 0.8612(3) 0.9694(3) 0.0325(12) Uani 1 1 d . . . . .
C59 C 0.5805(3) 0.5449(3) 0.5480(4) 0.0435(15) Uani 1 1 d . . . . .
H59A H 0.6151 0.5277 0.5778 0.052 Uiso 1 1 calc R . . . .
H59B H 0.5482 0.5256 0.5561 0.052 Uiso 1 1 calc R . . . .
C34 C 0.6078(3) 0.8336(3) 0.5624(3) 0.0340(12) Uani 1 1 d . . . . .
H34A H 0.6133 0.8712 0.5508 0.041 Uiso 1 1 calc R . . . .
H34B H 0.6231 0.8286 0.6146 0.041 Uiso 1 1 calc R . . . .
C52 C 0.5748(3) 0.6158(3) 0.8410(4) 0.0393(14) Uani 1 1 d . . . . .
H52A H 0.5559 0.6322 0.8740 0.047 Uiso 1 1 calc R . . . .
H52B H 0.5535 0.6258 0.7917 0.047 Uiso 1 1 calc R . . . .
C23 C 0.6877(2) 0.7761(2) 0.5649(3) 0.0271(11) Uani 1 1 d . . . . .
C57 C 0.6365(2) 0.6326(2) 0.5838(3) 0.0317(12) Uani 1 1 d . . . . .
H57A H 0.6530 0.6221 0.5454 0.038 Uiso 1 1 calc R . . . .
H57B H 0.6622 0.6204 0.6297 0.038 Uiso 1 1 calc R . . . .
C26 C 0.7940(2) 0.7273(3) 0.6322(3) 0.0292(11) Uani 1 1 d . . . . .
C29 C 0.9404(2) 0.8230(3) 0.9738(3) 0.0346(12) Uani 1 1 d . . . . .
H29A H 0.9595 0.8474 0.9484 0.042 Uiso 1 1 calc R . . . .
H29B H 0.9560 0.8297 1.0257 0.042 Uiso 1 1 calc R . . . .
C33 C 0.5449(2) 0.8196(3) 0.5386(3) 0.0366(13) Uani 1 1 d . . . . .
H33A H 0.5248 0.8441 0.5625 0.044 Uiso 1 1 calc R . . . .
H33B H 0.5301 0.8254 0.4864 0.044 Uiso 1 1 calc R . . . .
C1 C 0.9520(2) 0.7707(3) 0.8331(3) 0.0306(12) Uani 1 1 d . . . . .
C17 C 0.5345(2) 0.7687(3) 0.6818(3) 0.0312(12) Uani 1 1 d . . . . .
C58 C 0.5791(3) 0.6040(3) 0.5716(4) 0.0411(14) Uani 1 1 d . . . . .
H58A H 0.5681 0.6052 0.6164 0.049 Uiso 1 1 calc R . . . .
H58B H 0.5504 0.6234 0.5346 0.049 Uiso 1 1 calc R . . . .
C41 C 0.4830(2) 0.8000(3) 0.6629(3) 0.0340(12) Uani 1 1 d . . . . .
C54 C 0.5140(3) 0.5334(3) 0.8401(6) 0.061(2) Uani 1 1 d . . . . .
H54A H 0.4885 0.5469 0.7948 0.073 Uiso 1 1 calc R . . . .
H54B H 0.5005 0.5471 0.8798 0.073 Uiso 1 1 calc R . . . .
C53 C 0.5734(3) 0.5547(3) 0.8484(5) 0.057(2) Uani 1 1 d . . . . .
H53A H 0.5883 0.5381 0.8117 0.068 Uiso 1 1 calc R . . . .
H53B H 0.5981 0.5442 0.8959 0.068 Uiso 1 1 calc R . . . .
O7 O 0.84014(17) 0.80647(19) 0.6030(2) 0.0330(9) Uani 1 1 d . . . . .
C25 C 0.7909(2) 0.7797(2) 0.6039(3) 0.0281(11) Uani 1 1 d . . . . .
C35 C 0.8656(2) 0.8391(3) 0.6664(3) 0.0344(12) Uani 1 1 d . . . . .
H35A H 0.8510 0.8280 0.7064 0.041 Uiso 1 1 calc R . . . .
H35B H 0.8563 0.8771 0.6559 0.041 Uiso 1 1 calc R . . . .
C7 C 0.8553(2) 0.6974(2) 0.9302(3) 0.0278(11) Uani 1 1 d . . . . .
H7 H 0.8810 0.7092 0.9771 0.033 Uiso 1 1 calc R . . . .
C36 C 0.9294(2) 0.8310(3) 0.6868(3) 0.0365(13) Uani 1 1 d . . . . .
H36A H 0.9431 0.8421 0.6462 0.044 Uiso 1 1 calc R . . . .
H36B H 0.9472 0.8545 0.7278 0.044 Uiso 1 1 calc R . . . .
C32 C 0.5562(3) 0.8296(3) 0.8280(3) 0.0362(13) Uani 1 1 d . . . . .
H32A H 0.5422 0.8402 0.8686 0.043 Uiso 1 1 calc R . . . .
H32B H 0.5383 0.8531 0.7872 0.043 Uiso 1 1 calc R . . . .
C63 C 0.8537(2) 0.6396(3) 0.6574(3) 0.0320(12) Uani 1 1 d . . . . .
H63A H 0.8365 0.6232 0.6922 0.038 Uiso 1 1 calc R . . . .
H63B H 0.8313 0.6289 0.6089 0.038 Uiso 1 1 calc R . . . .
C64 C 0.9148(3) 0.6185(3) 0.6714(4) 0.0389(14) Uani 1 1 d . . . . .
H64A H 0.9339 0.6399 0.6426 0.047 Uiso 1 1 calc R . . . .
H64B H 0.9351 0.6242 0.7224 0.047 Uiso 1 1 calc R . . . .
C65 C 0.9188(3) 0.5593(3) 0.6534(5) 0.0517(18) Uani 1 1 d . . . . .
H65A H 0.8939 0.5522 0.6049 0.062 Uiso 1 1 calc R . . . .
H65B H 0.9056 0.5374 0.6875 0.062 Uiso 1 1 calc R . . . .
C45 C 0.8518(2) 0.6350(3) 0.9334(3) 0.0327(12) Uani 1 1 d . . . . .
H45A H 0.8335 0.6249 0.9704 0.039 Uiso 1 1 calc R . . . .
H45B H 0.8280 0.6217 0.8869 0.039 Uiso 1 1 calc R . . . .
C47 C 0.9120(3) 0.5497(3) 0.9778(4) 0.0446(15) Uani 1 1 d . . . . .
H47A H 0.9478 0.5329 0.9771 0.054 Uiso 1 1 calc R . . . .
H47B H 0.8812 0.5293 0.9450 0.054 Uiso 1 1 calc R . . . .
C46 C 0.9106(3) 0.6074(3) 0.9508(4) 0.0423(15) Uani 1 1 d . . . . .
H46A H 0.9232 0.6076 0.9071 0.051 Uiso 1 1 calc R . . . .
H46B H 0.9376 0.6289 0.9874 0.051 Uiso 1 1 calc R . . . .
C48 C 0.9060(3) 0.5464(3) 1.0548(4) 0.0436(15) Uani 1 1 d . . . . .
H48A H 0.9373 0.5663 1.0875 0.052 Uiso 1 1 calc R . . . .
H48B H 0.8707 0.5642 1.0555 0.052 Uiso 1 1 calc R . . . .
C49 C 0.9057(4) 0.4888(3) 1.0830(4) 0.0533(18) Uani 1 1 d . . . . .
H49A H 0.9424 0.4718 1.0868 0.064 Uiso 1 1 calc R . . . .
H49B H 0.8765 0.4678 1.0486 0.064 Uiso 1 1 calc R . . . .
C60 C 0.5785(3) 0.5400(3) 0.4681(4) 0.055(2) Uani 1 1 d . . . . .
H60A H 0.5433 0.5564 0.4386 0.066 Uiso 1 1 calc R . . . .
H60B H 0.6101 0.5605 0.4600 0.066 Uiso 1 1 calc R . . . .
C61 C 0.5817(4) 0.4821(4) 0.4426(5) 0.068(3) Uani 1 1 d . . . . .
H61A H 0.5511 0.4610 0.4523 0.081 Uiso 1 1 calc R . . . .
H61B H 0.6177 0.4661 0.4701 0.081 Uiso 1 1 calc R . . . .
C67 C 0.9866(4) 0.4833(4) 0.6389(7) 0.079(3) Uani 1 1 d . . . . .
H67A H 0.9788 0.4609 0.6768 0.095 Uiso 1 1 calc R . . . .
H67B H 0.9581 0.4745 0.5935 0.095 Uiso 1 1 calc R . . . .
C66 C 0.9795(3) 0.5423(4) 0.6567(6) 0.066(2) Uani 1 1 d . . . . .
H66A H 0.9926 0.5648 0.6230 0.079 Uiso 1 1 calc R . . . .
H66B H 1.0042 0.5497 0.7054 0.079 Uiso 1 1 calc R . . . .
C56 C 0.4502(5) 0.4498(5) 0.8301(9) 0.111(5) Uani 1 1 d . . . . .
H56A H 0.4240 0.4695 0.7914 0.166 Uiso 1 1 calc GR . . . .
H56B H 0.4401 0.4548 0.8745 0.166 Uiso 1 1 calc GR . . . .
H56C H 0.4486 0.4118 0.8180 0.166 Uiso 1 1 calc GR . . . .
C50 C 0.8944(5) 0.4876(4) 1.1580(5) 0.074(3) Uani 1 1 d . . . . .
H50A H 0.8578 0.5037 1.1542 0.111 Uiso 1 1 calc GR . . . .
H50B H 0.9237 0.5078 1.1924 0.111 Uiso 1 1 calc GR . . . .
H50C H 0.8946 0.4506 1.1742 0.111 Uiso 1 1 calc GR . . . .
C68 C 1.0442(6) 0.4685(6) 0.6321(9) 0.119(5) Uani 1 1 d . U . . .
H68A H 1.0562 0.4954 0.6031 0.178 Uiso 1 1 calc GR . . . .
H68B H 1.0422 0.4336 0.6090 0.178 Uiso 1 1 calc GR . . . .
H68C H 1.0712 0.4670 0.6796 0.178 Uiso 1 1 calc GR . . . .
C62 C 0.5768(7) 0.4792(6) 0.3621(6) 0.116(5) Uani 1 1 d . U . . .
H62A H 0.5437 0.4990 0.3350 0.175 Uiso 1 1 calc GR . . . .
H62B H 0.5734 0.4419 0.3467 0.175 Uiso 1 1 calc GR . . . .
H62C H 0.6104 0.4948 0.3535 0.175 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.74624(10) 0.82486(11) 0.75880(12) 0.0700(6) Uani 1 1 d . . . . .
Cl2 Cl 0.80891(14) 0.92543(14) 0.78759(18) 0.0927(8) Uani 1 1 d . . . . .
Cl3 Cl 0.68526(15) 0.92480(17) 0.7330(2) 0.1150(12) Uani 1 1 d . . . . .
C102 C 0.7458(5) 0.8919(4) 0.7888(10) 0.082(6) Uani 0.58(2) 1 d . U P A 1
H102 H 0.7432 0.8915 0.8389 0.098 Uiso 0.58(2) 1 calc R . P A 1
C103 C 0.7487(5) 0.8922(5) 0.7323(13) 0.080(8) Uani 0.42(2) 1 d . U P A 2
H103 H 0.7514 0.8925 0.6822 0.096 Uiso 0.42(2) 1 calc R . P A 2
Br1 Br 0.74476(3) 1.10039(3) 1.09398(6) 0.0553(2) Uani 1 1 d . . . . .
O12 O 0.7566(3) 0.3409(3) 0.7568(3) 0.0648(16) Uani 1 1 d D . . . .
H12A H 0.760(4) 0.365(2) 0.789(3) 0.04(2) Uiso 1 1 d D . . . .
H12B H 0.748(5) 0.363(4) 0.722(4) 0.09(4) Uiso 1 1 d D . . . .
Br2 Br 0.23513(3) 0.90763(3) 0.58482(5) 0.04733(18) Uani 1 1 d . . . . .
O9 O 0.7453(2) 0.5943(2) 0.7582(3) 0.0480(11) Uani 1 1 d . . . . .
C93 C 0.7475(3) 0.5452(3) 0.7574(3) 0.0400(14) Uani 1 1 d . . . . .
C95 C 0.6946(3) 0.5110(3) 0.7405(4) 0.0514(17) Uani 1 1 d . . . . .
H95A H 0.6946 0.4895 0.7824 0.077 Uiso 1 1 calc GR . . . .
H95B H 0.6936 0.4874 0.7002 0.077 Uiso 1 1 calc GR . . . .
H95C H 0.6615 0.5341 0.7280 0.077 Uiso 1 1 calc GR . . . .
C94 C 0.8031(3) 0.5147(3) 0.7734(4) 0.0513(17) Uani 1 1 d . . . . .
H94A H 0.8057 0.4968 0.7299 0.077 Uiso 1 1 calc GR . . . .
H94B H 0.8047 0.4881 0.8107 0.077 Uiso 1 1 calc GR . . . .
H94C H 0.8343 0.5398 0.7897 0.077 Uiso 1 1 calc GR . . . .
N1 N 1.1042(2) 0.7065(3) 1.0939(3) 0.0438(13) Uani 1 1 d . . . . .
C69 C 1.1109(3) 0.6548(3) 1.1371(4) 0.0446(16) Uani 1 1 d . . . . .
H69A H 1.1375 0.6614 1.1847 0.054 Uiso 1 1 calc R . . . .
H69B H 1.1279 0.6276 1.1130 0.054 Uiso 1 1 calc R . . . .
C75 C 1.0757(3) 0.7513(3) 1.1260(4) 0.0504(17) Uani 1 1 d . . . . .
H75A H 1.0702 0.7827 1.0939 0.060 Uiso 1 1 calc R . . . .
H75B H 1.0382 0.7387 1.1264 0.060 Uiso 1 1 calc R . . . .
C72 C 1.1648(3) 0.7222(3) 1.0943(4) 0.0462(16) Uani 1 1 d . . . . .
H72A H 1.1874 0.7275 1.1445 0.055 Uiso 1 1 calc R . . . .
H72B H 1.1815 0.6918 1.0751 0.055 Uiso 1 1 calc R . . . .
C78 C 1.0662(3) 0.6979(3) 1.0162(4) 0.0489(17) Uani 1 1 d . . . . .
H78A H 1.0275 0.6912 1.0182 0.059 Uiso 1 1 calc R . . . .
H78B H 1.0656 0.7314 0.9893 0.059 Uiso 1 1 calc R . . . .
C71 C 1.0672(3) 0.5729(3) 1.1765(4) 0.0522(18) Uani 1 1 d . . . . .
H71A H 1.0749 0.5502 1.1396 0.078 Uiso 1 1 calc GR . . . .
H71B H 1.0342 0.5594 1.1888 0.078 Uiso 1 1 calc GR . . . .
H71C H 1.0995 0.5725 1.2192 0.078 Uiso 1 1 calc GR . . . .
C76 C 1.1079(4) 0.7696(4) 1.2025(5) 0.0572(19) Uani 1 1 d . . . . .
H76A H 1.1123 0.7392 1.2360 0.069 Uiso 1 1 calc R . . . .
H76B H 1.1457 0.7823 1.2034 0.069 Uiso 1 1 calc R . . . .
C73 C 1.1702(4) 0.7723(4) 1.0517(5) 0.060(2) Uani 1 1 d . . . . .
H73A H 1.1549 0.8035 1.0709 0.072 Uiso 1 1 calc R . . . .
H73B H 1.1486 0.7677 1.0010 0.072 Uiso 1 1 calc R . . . .
C70 C 1.0559(3) 0.6312(4) 1.1478(5) 0.0530(19) Uani 1 1 d . . . . .
H70A H 1.0433 0.6533 1.1823 0.064 Uiso 1 1 calc R . . . .
H70B H 1.0260 0.6313 1.1019 0.064 Uiso 1 1 calc R . . . .
C79 C 1.0826(4) 0.6528(4) 0.9742(4) 0.057(2) Uani 1 1 d . . . . .
H79A H 1.0765 0.6181 0.9949 0.069 Uiso 1 1 calc R . . . .
H79B H 1.1229 0.6557 0.9773 0.069 Uiso 1 1 calc R . . . .
C80 C 1.0473(4) 0.6554(4) 0.8952(5) 0.059(2) Uani 1 1 d . . . . .
H80A H 1.0581 0.6262 0.8686 0.088 Uiso 1 1 calc GR . . . .
H80B H 1.0538 0.6896 0.8746 0.088 Uiso 1 1 calc GR . . . .
H80C H 1.0075 0.6521 0.8923 0.088 Uiso 1 1 calc GR . . . .
C74 C 1.2330(4) 0.7817(4) 1.0577(6) 0.068(2) Uani 1 1 d . . . . .
H74A H 1.2366 0.8124 1.0284 0.102 Uiso 1 1 calc GR . . . .
H74B H 1.2484 0.7500 1.0410 0.102 Uiso 1 1 calc GR . . . .
H74C H 1.2537 0.7887 1.1077 0.102 Uiso 1 1 calc GR . . . .
C77 C 1.0753(4) 0.8146(5) 1.2257(6) 0.076(3) Uani 1 1 d . . . . .
H77A H 1.0708 0.8444 1.1922 0.113 Uiso 1 1 calc GR . . . .
H77B H 1.0960 0.8267 1.2737 0.113 Uiso 1 1 calc GR . . . .
H77C H 1.0384 0.8015 1.2261 0.113 Uiso 1 1 calc GR . . . .
N2 N 0.3652(3) 0.7408(3) 0.3889(4) 0.0541(16) Uani 1 1 d . . . . .
C84 C 0.3673(3) 0.6839(3) 0.3593(4) 0.0511(18) Uani 1 1 d . . . . .
H84A H 0.3515 0.6591 0.3879 0.061 Uiso 1 1 calc R . . . .
H84B H 0.3422 0.6830 0.3098 0.061 Uiso 1 1 calc R . . . .
C86 C 0.4205(3) 0.6019(4) 0.3402(5) 0.060(2) Uani 1 1 d . . . . .
H86A H 0.3926 0.5962 0.2940 0.089 Uiso 1 1 calc GR . . . .
H86B H 0.4091 0.5825 0.3774 0.089 Uiso 1 1 calc GR . . . .
H86C H 0.4570 0.5888 0.3382 0.089 Uiso 1 1 calc GR . . . .
C85 C 0.4246(3) 0.6621(4) 0.3580(5) 0.058(2) Uani 1 1 d . . . . .
H85A H 0.4522 0.6678 0.4051 0.069 Uiso 1 1 calc R . . . .
H85B H 0.4377 0.6815 0.3217 0.069 Uiso 1 1 calc R . . . .
C87 C 0.3021(3) 0.7532(4) 0.3755(4) 0.0558(19) Uani 1 1 d . . . . .
H87A H 0.2840 0.7531 0.3233 0.067 Uiso 1 1 calc R . . . .
H87B H 0.2851 0.7239 0.3963 0.067 Uiso 1 1 calc R . . . .
C90 C 0.3952(4) 0.7800(4) 0.3517(6) 0.069(2) Uani 1 1 d . . . . .
H90A H 0.3950 0.8156 0.3735 0.083 Uiso 1 1 calc R . . . .
H90B H 0.4348 0.7688 0.3621 0.083 Uiso 1 1 calc R . . . .
C81 C 0.3966(4) 0.7450(5) 0.4684(4) 0.067(2) Uani 1 1 d . . . . .
H81A H 0.3934 0.7821 0.4842 0.080 Uiso 1 1 calc R . . . .
H81B H 0.4368 0.7377 0.4747 0.080 Uiso 1 1 calc R . . . .
C82 C 0.3751(5) 0.7060(5) 0.5181(6) 0.083(3) Uani 1 1 d . . . . .
H82A H 0.3696 0.7263 0.5590 0.099 Uiso 1 1 calc R . . . .
H82B H 0.3384 0.6911 0.4909 0.099 Uiso 1 1 calc R . . . .
C83 C 0.4158(6) 0.6606(5) 0.5459(9) 0.110(5) Uani 1 1 d . . . . .
H83A H 0.4070 0.6308 0.5122 0.164 Uiso 1 1 calc GR . . . .
H83B H 0.4126 0.6490 0.5924 0.164 Uiso 1 1 calc GR . . . .
H83C H 0.4541 0.6729 0.5511 0.164 Uiso 1 1 calc GR . . . .
C91 C 0.3711(5) 0.7858(5) 0.2705(6) 0.083(3) Uani 1 1 d . . . . .
H91A H 0.3332 0.8016 0.2593 0.099 Uiso 1 1 calc R . . . .
H91B H 0.3678 0.7501 0.2480 0.099 Uiso 1 1 calc R . . . .
C88 C 0.2882(4) 0.8064(4) 0.4061(5) 0.069(2) Uani 1 1 d . . . . .
H88A H 0.3071 0.8361 0.3890 0.083 Uiso 1 1 calc R . . . .
H88B H 0.3019 0.8056 0.4590 0.083 Uiso 1 1 calc R . . . .
C92 C 0.4096(6) 0.8219(6) 0.2393(8) 0.109(5) Uani 1 1 d . . . . .
H92A H 0.3926 0.8263 0.1878 0.163 Uiso 1 1 calc GR . . . .
H92B H 0.4464 0.8052 0.2480 0.163 Uiso 1 1 calc GR . . . .
H92C H 0.4137 0.8569 0.2625 0.163 Uiso 1 1 calc GR . . . .
C89 C 0.2229(4) 0.8155(5) 0.3816(6) 0.082(3) Uani 1 1 d . . . . .
H89A H 0.2108 0.8245 0.3307 0.122 Uiso 1 1 calc GR . . . .
H89B H 0.2134 0.8449 0.4091 0.122 Uiso 1 1 calc GR . . . .
H89C H 0.2039 0.7829 0.3897 0.122 Uiso 1 1 calc GR . . . .
O10 O 0.7783(6) 0.3639(5) 0.3004(6) 0.094(4) Uani 0.696(6) 1 d . . P B 1
C96 C 0.7765(8) 0.4008(5) 0.3415(8) 0.077(4) Uani 0.696(6) 1 d . . P B 1
C97 C 0.8255(8) 0.4268(7) 0.3910(11) 0.098(6) Uani 0.696(6) 1 d . . P B 1
H97A H 0.8587 0.4206 0.3747 0.147 Uiso 0.696(6) 1 calc GR . P B 1
H97B H 0.8318 0.4119 0.4390 0.147 Uiso 0.696(6) 1 calc GR . P B 1
H97C H 0.8186 0.4652 0.3922 0.147 Uiso 0.696(6) 1 calc GR . P B 1
C98 C 0.7221(6) 0.4225(7) 0.3472(9) 0.082(5) Uani 0.696(6) 1 d . . P B 1
H98A H 0.7147 0.4086 0.3905 0.123 Uiso 0.696(6) 1 calc GR . P B 1
H98B H 0.6919 0.4118 0.3052 0.123 Uiso 0.696(6) 1 calc GR . P B 1
H98C H 0.7242 0.4615 0.3498 0.123 Uiso 0.696(6) 1 calc GR . P B 1
O10B O 0.6235(13) 0.4130(10) 1.1383(17) 0.102(9) Uani 0.304(6) 1 d D U P B 2
C96B C 0.6464(12) 0.4468(10) 1.1087(14) 0.065(7) Uani 0.304(6) 1 d D U P B 2
C97B C 0.6103(14) 0.4732(13) 1.0422(15) 0.077(11) Uani 0.304(6) 1 d D . P B 2
H97D H 0.5814 0.4482 1.0163 0.116 Uiso 0.304(6) 1 calc GR . P B 2
H97E H 0.6336 0.4837 1.0116 0.116 Uiso 0.304(6) 1 calc GR . P B 2
H97F H 0.5925 0.5049 1.0554 0.116 Uiso 0.304(6) 1 calc GR . P B 2
C98B C 0.7072(15) 0.4507(19) 1.1445(19) 0.107(14) Uani 0.304(6) 1 d D U P B 2
H98D H 0.7156 0.4855 1.1680 0.160 Uiso 0.304(6) 1 calc GR . P B 2
H98E H 0.7278 0.4470 1.1089 0.160 Uiso 0.304(6) 1 calc GR . P B 2
H98F H 0.7184 0.4224 1.1802 0.160 Uiso 0.304(6) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I3 C42 2.037(6) . ?
I1 C38 2.033(6) . ?
I2 C40 2.040(6) . ?
I4 C44 2.046(7) . ?
O6 C34 1.436(7) . ?
O6 C23 1.381(6) . ?
O1 C6 1.380(7) . ?
O1 C29 1.423(8) . ?
O4 C16 1.380(7) . ?
O4 C32 1.447(8) . ?
O3 C31 1.428(7) . ?
O3 C11 1.395(7) . ?
O2 C9 1.388(7) . ?
O2 C30 1.434(7) . ?
O5 C18 1.381(6) . ?
O5 C33 1.446(8) . ?
O8 C2 1.380(7) . ?
O8 C36 1.441(8) . ?
C28 H28 0.9800 . ?
C28 C3 1.522(7) . ?
C28 C26 1.519(7) . ?
C28 C63 1.536(8) . ?
C14 H14 0.9800 . ?
C14 C51 1.536(8) . ?
C14 C15 1.507(7) . ?
C14 C12 1.524(7) . ?
C27 H27 0.9300 . ?
C27 C22 1.396(7) . ?
C27 C26 1.410(8) . ?
C37 C38 1.202(9) . ?
C37 C1 1.426(8) . ?
C40 C39 1.158(9) . ?
C8 C9 1.392(8) . ?
C8 C13 1.405(7) . ?
C8 C7 1.519(7) . ?
C5 C6 1.395(8) . ?
C5 C4 1.405(7) . ?
C5 C7 1.518(8) . ?
C22 C21 1.523(7) . ?
C22 C23 1.394(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.529(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C54 1.527(13) . ?
C55 C56 1.547(14) . ?
C19 C20 1.414(7) . ?
C19 C18 1.390(8) . ?
C19 C21 1.522(8) . ?
C16 C15 1.393(8) . ?
C16 C17 1.412(8) . ?
C15 C20 1.394(8) . ?
C20 H20 0.9300 . ?
C24 C43 1.420(8) . ?
C24 C23 1.409(8) . ?
C24 C25 1.402(8) . ?
C42 C41 1.183(9) . ?
C10 C9 1.403(8) . ?
C10 C11 1.405(8) . ?
C10 C39 1.435(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.508(8) . ?
C43 C44 1.173(9) . ?
C12 C13 1.401(8) . ?
C12 C11 1.384(9) . ?
C13 H13 0.9300 . ?
C3 C4 1.391(8) . ?
C3 C2 1.391(8) . ?
C6 C1 1.408(8) . ?
C18 C17 1.426(8) . ?
C21 H21 0.9800 . ?
C21 C57 1.538(8) . ?
C4 H4 0.9300 . ?
C2 C1 1.413(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.512(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C58 1.525(9) . ?
C59 C60 1.522(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C33 1.510(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.510(10) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.525(8) . ?
C26 C25 1.389(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C17 C41 1.430(8) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.508(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
O7 C25 1.375(7) . ?
O7 C35 1.438(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.507(8) . ?
C7 H7 0.9800 . ?
C7 C45 1.538(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.529(8) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.505(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.524(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.535(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.507(9) . ?
C47 C48 1.523(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.517(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.538(11) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.512(10) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.513(15) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C66 1.510(12) . ?
C67 C68 1.496(14) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
Cl1 C102 1.746(12) . ?
Cl1 C103 1.737(13) . ?
Cl2 C102 1.752(12) . ?
Cl2 C103 1.748(13) . ?
Cl3 C102 1.754(12) . ?
Cl3 C103 1.748(13) . ?
C102 H102 0.9800 . ?
C103 H103 0.9800 . ?
O12 H12A 0.84(2) . ?
O12 H12B 0.84(2) . ?
O9 C93 1.206(9) . ?
C93 C95 1.498(10) . ?
C93 C94 1.504(9) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
N1 C69 1.500(9) . ?
N1 C75 1.523(9) . ?
N1 C72 1.527(8) . ?
N1 C78 1.527(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.530(10) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.518(11) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C73 1.504(11) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.490(11) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C70 1.530(11) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.503(12) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.524(11) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.512(11) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
N2 C84 1.514(11) . ?
N2 C87 1.520(10) . ?
N2 C90 1.507(11) . ?
N2 C81 1.499(9) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.505(11) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C86 C85 1.515(13) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.512(13) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C91 1.503(15) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.544(15) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.487(15) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.533(15) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.544(13) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
O10 C96 1.209(18) . ?
C96 C97 1.45(2) . ?
C96 C98 1.46(2) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
O10B C96B 1.227(18) . ?
C96B C97B 1.475(19) . ?
C96B C98B 1.449(19) . ?
C97B H97D 0.9600 . ?
C97B H97E 0.9600 . ?
C97B H97F 0.9600 . ?
C98B H98D 0.9600 . ?
C98B H98E 0.9600 . ?
C98B H98F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O6 C34 116.8(4) . . ?
C6 O1 C29 114.0(4) . . ?
C16 O4 C32 112.7(5) . . ?
C11 O3 C31 114.5(4) . . ?
C9 O2 C30 116.2(4) . . ?
C18 O5 C33 114.0(5) . . ?
C2 O8 C36 112.5(5) . . ?
C3 C28 H28 106.4 . . ?
C3 C28 C63 111.2(5) . . ?
C26 C28 H28 106.4 . . ?
C26 C28 C3 111.4(5) . . ?
C26 C28 C63 114.6(5) . . ?
C63 C28 H28 106.4 . . ?
C51 C14 H14 106.5 . . ?
C15 C14 H14 106.5 . . ?
C15 C14 C51 111.0(5) . . ?
C15 C14 C12 111.8(5) . . ?
C12 C14 H14 106.5 . . ?
C12 C14 C51 113.9(5) . . ?
C22 C27 H27 118.8 . . ?
C22 C27 C26 122.4(6) . . ?
C26 C27 H27 118.8 . . ?
C38 C37 C1 174.8(7) . . ?
C39 C40 I2 174.9(6) . . ?
C9 C8 C13 118.0(5) . . ?
C9 C8 C7 118.4(5) . . ?
C13 C8 C7 123.6(5) . . ?
C6 C5 C4 117.5(5) . . ?
C6 C5 C7 121.8(5) . . ?
C4 C5 C7 120.7(5) . . ?
C27 C22 C21 123.7(5) . . ?
C23 C22 C27 118.4(5) . . ?
C23 C22 C21 117.9(5) . . ?
C14 C51 H51A 109.2 . . ?
C14 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 C14 112.0(5) . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C54 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C54 C55 C56 112.1(9) . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C37 C38 I1 174.3(7) . . ?
C20 C19 C21 120.7(5) . . ?
C18 C19 C20 117.5(5) . . ?
C18 C19 C21 121.8(5) . . ?
O4 C16 C15 120.2(5) . . ?
O4 C16 C17 118.1(5) . . ?
C15 C16 C17 121.7(5) . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 C20 117.9(5) . . ?
C20 C15 C14 120.8(5) . . ?
C19 C20 H20 118.4 . . ?
C15 C20 C19 123.2(5) . . ?
C15 C20 H20 118.4 . . ?
C23 C24 C43 121.2(5) . . ?
C25 C24 C43 120.3(5) . . ?
C25 C24 C23 118.5(6) . . ?
C41 C42 I3 175.3(7) . . ?
C9 C10 C11 118.1(6) . . ?
C9 C10 C39 121.3(5) . . ?
C11 C10 C39 120.6(5) . . ?
O3 C31 H31A 110.1 . . ?
O3 C31 H31B 110.1 . . ?
O3 C31 C32 108.2(5) . . ?
H31A C31 H31B 108.4 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
C44 C43 C24 178.1(7) . . ?
O2 C9 C8 119.7(5) . . ?
O2 C9 C10 118.4(5) . . ?
C8 C9 C10 121.7(5) . . ?
C13 C12 C14 123.6(5) . . ?
C11 C12 C14 118.4(5) . . ?
C11 C12 C13 117.9(5) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 C8 122.1(6) . . ?
C12 C13 H13 119.0 . . ?
O3 C11 C10 117.6(5) . . ?
C12 C11 O3 120.0(5) . . ?
C12 C11 C10 122.1(5) . . ?
C4 C3 C28 121.1(5) . . ?
C4 C3 C2 118.4(5) . . ?
C2 C3 C28 120.5(5) . . ?
O1 C6 C5 119.3(5) . . ?
O1 C6 C1 119.2(5) . . ?
C5 C6 C1 121.5(5) . . ?
O5 C18 C19 119.5(5) . . ?
O5 C18 C17 119.1(5) . . ?
C19 C18 C17 121.4(5) . . ?
C22 C21 H21 106.9 . . ?
C22 C21 C57 113.5(5) . . ?
C19 C21 C22 109.5(4) . . ?
C19 C21 H21 106.9 . . ?
C19 C21 C57 112.6(5) . . ?
C57 C21 H21 106.9 . . ?
C5 C4 H4 118.6 . . ?
C3 C4 C5 122.9(5) . . ?
C3 C4 H4 118.6 . . ?
O8 C2 C3 120.4(5) . . ?
O8 C2 C1 118.6(5) . . ?
C3 C2 C1 120.9(5) . . ?
O2 C30 H30A 110.0 . . ?
O2 C30 H30B 110.0 . . ?
O2 C30 C29 108.5(5) . . ?
H30A C30 H30B 108.4 . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
C43 C44 I4 172.2(6) . . ?
C40 C39 C10 178.6(7) . . ?
H59A C59 H59B 107.9 . . ?
C58 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C60 C59 H59B 109.2 . . ?
C60 C59 C58 112.1(6) . . ?
O6 C34 H34A 110.1 . . ?
O6 C34 H34B 110.1 . . ?
O6 C34 C33 108.1(5) . . ?
H34A C34 H34B 108.4 . . ?
C33 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C51 113.5(6) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
O6 C23 C22 119.9(5) . . ?
O6 C23 C24 118.8(5) . . ?
C22 C23 C24 121.1(5) . . ?
C21 C57 H57A 108.9 . . ?
C21 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 C21 113.6(5) . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C27 C26 C28 123.8(6) . . ?
C25 C26 C28 118.7(5) . . ?
C25 C26 C27 117.4(5) . . ?
O1 C29 C30 113.7(5) . . ?
O1 C29 H29A 108.8 . . ?
O1 C29 H29B 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O5 C33 C34 113.2(5) . . ?
O5 C33 H33A 108.9 . . ?
O5 C33 H33B 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C6 C1 C37 121.7(5) . . ?
C6 C1 C2 118.7(5) . . ?
C2 C1 C37 119.6(5) . . ?
C16 C17 C18 118.2(5) . . ?
C16 C17 C41 121.0(5) . . ?
C18 C17 C41 120.7(5) . . ?
C59 C58 C57 112.8(5) . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C42 C41 C17 176.4(8) . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C53 C54 C55 112.5(7) . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
C54 C53 C52 112.5(7) . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C25 O7 C35 115.1(4) . . ?
C26 C25 C24 122.1(5) . . ?
O7 C25 C24 117.9(5) . . ?
O7 C25 C26 119.8(5) . . ?
O7 C35 H35A 110.1 . . ?
O7 C35 H35B 110.1 . . ?
O7 C35 C36 108.1(5) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
C8 C7 H7 106.7 . . ?
C8 C7 C45 113.2(5) . . ?
C5 C7 C8 110.3(4) . . ?
C5 C7 H7 106.7 . . ?
C5 C7 C45 112.8(5) . . ?
C45 C7 H7 106.7 . . ?
O8 C36 C35 113.7(5) . . ?
O8 C36 H36A 108.8 . . ?
O8 C36 H36B 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
O4 C32 C31 113.8(5) . . ?
O4 C32 H32A 108.8 . . ?
O4 C32 H32B 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C28 C63 H63A 109.4 . . ?
C28 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 C28 111.3(5) . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C63 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C65 C64 C63 114.3(6) . . ?
C65 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
C64 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C64 C65 C66 112.5(7) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C7 C45 H45A 109.0 . . ?
C7 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 C7 112.8(5) . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C46 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
C46 C47 C48 112.5(6) . . ?
C48 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C45 C46 H46A 108.6 . . ?
C45 C46 H46B 108.6 . . ?
C47 C46 C45 114.7(6) . . ?
C47 C46 H46A 108.6 . . ?
C47 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 C47 113.9(6) . . ?
C49 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C48 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C48 C49 C50 111.7(7) . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C59 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 C59 114.1(8) . . ?
C61 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C60 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C60 C61 C62 112.1(9) . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H67A C67 H67B 107.5 . . ?
C66 C67 H67A 108.5 . . ?
C66 C67 H67B 108.5 . . ?
C68 C67 H67A 108.5 . . ?
C68 C67 H67B 108.5 . . ?
C68 C67 C66 115.1(9) . . ?
C65 C66 H66A 108.5 . . ?
C65 C66 H66B 108.5 . . ?
C67 C66 C65 115.2(7) . . ?
C67 C66 H66A 108.5 . . ?
C67 C66 H66B 108.5 . . ?
H66A C66 H66B 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Cl1 C102 Cl2 110.6(8) . . ?
Cl1 C102 Cl3 108.5(8) . . ?
Cl1 C102 H102 108.7 . . ?
Cl2 C102 Cl3 111.5(8) . . ?
Cl2 C102 H102 108.7 . . ?
Cl3 C102 H102 108.7 . . ?
Cl1 C103 Cl2 111.2(9) . . ?
Cl1 C103 Cl3 109.2(9) . . ?
Cl1 C103 H103 108.1 . . ?
Cl2 C103 Cl3 112.0(9) . . ?
Cl2 C103 H103 108.1 . . ?
Cl3 C103 H103 108.1 . . ?
H12A O12 H12B 95(10) . . ?
O9 C93 C95 121.7(7) . . ?
O9 C93 C94 122.4(7) . . ?
C95 C93 C94 115.9(6) . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C69 N1 C75 112.3(6) . . ?
C69 N1 C72 105.0(5) . . ?
C69 N1 C78 111.1(6) . . ?
C75 N1 C72 111.7(6) . . ?
C75 N1 C78 105.8(5) . . ?
C72 N1 C78 111.0(6) . . ?
N1 C69 H69A 108.3 . . ?
N1 C69 H69B 108.3 . . ?
N1 C69 C70 115.8(5) . . ?
H69A C69 H69B 107.4 . . ?
C70 C69 H69A 108.3 . . ?
C70 C69 H69B 108.3 . . ?
N1 C75 H75A 108.4 . . ?
N1 C75 H75B 108.4 . . ?
H75A C75 H75B 107.4 . . ?
C76 C75 N1 115.6(6) . . ?
C76 C75 H75A 108.4 . . ?
C76 C75 H75B 108.4 . . ?
N1 C72 H72A 108.3 . . ?
N1 C72 H72B 108.3 . . ?
H72A C72 H72B 107.4 . . ?
C73 C72 N1 116.0(6) . . ?
C73 C72 H72A 108.3 . . ?
C73 C72 H72B 108.3 . . ?
N1 C78 H78A 108.2 . . ?
N1 C78 H78B 108.2 . . ?
H78A C78 H78B 107.3 . . ?
C79 C78 N1 116.5(6) . . ?
C79 C78 H78A 108.2 . . ?
C79 C78 H78B 108.2 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
C75 C76 H76A 109.8 . . ?
C75 C76 H76B 109.8 . . ?
H76A C76 H76B 108.3 . . ?
C77 C76 C75 109.3(8) . . ?
C77 C76 H76A 109.8 . . ?
C77 C76 H76B 109.8 . . ?
C72 C73 H73A 109.9 . . ?
C72 C73 H73B 109.9 . . ?
C72 C73 C74 108.9(7) . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
C69 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
C71 C70 C69 109.2(6) . . ?
C71 C70 H70A 109.8 . . ?
C71 C70 H70B 109.8 . . ?
H70A C70 H70B 108.3 . . ?
C78 C79 H79A 109.7 . . ?
C78 C79 H79B 109.7 . . ?
C78 C79 C80 110.0(7) . . ?
H79A C79 H79B 108.2 . . ?
C80 C79 H79A 109.7 . . ?
C80 C79 H79B 109.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C84 N2 C87 105.2(6) . . ?
C90 N2 C84 110.0(7) . . ?
C90 N2 C87 113.5(7) . . ?
C81 N2 C84 112.4(7) . . ?
C81 N2 C87 110.9(7) . . ?
C81 N2 C90 105.0(7) . . ?
N2 C84 H84A 107.9 . . ?
N2 C84 H84B 107.9 . . ?
H84A C84 H84B 107.2 . . ?
C85 C84 N2 117.7(6) . . ?
C85 C84 H84A 107.9 . . ?
C85 C84 H84B 107.9 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
C84 C85 C86 110.4(7) . . ?
C84 C85 H85A 109.6 . . ?
C84 C85 H85B 109.6 . . ?
C86 C85 H85A 109.6 . . ?
C86 C85 H85B 109.6 . . ?
H85A C85 H85B 108.1 . . ?
N2 C87 H87A 108.3 . . ?
N2 C87 H87B 108.3 . . ?
H87A C87 H87B 107.4 . . ?
C88 C87 N2 116.0(7) . . ?
C88 C87 H87A 108.3 . . ?
C88 C87 H87B 108.3 . . ?
N2 C90 H90A 108.1 . . ?
N2 C90 H90B 108.1 . . ?
H90A C90 H90B 107.3 . . ?
C91 C90 N2 116.7(8) . . ?
C91 C90 H90A 108.1 . . ?
C91 C90 H90B 108.1 . . ?
N2 C81 H81A 108.6 . . ?
N2 C81 H81B 108.6 . . ?
N2 C81 C82 114.7(8) . . ?
H81A C81 H81B 107.6 . . ?
C82 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
C81 C82 H82A 109.2 . . ?
C81 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C83 C82 C81 112.1(9) . . ?
C83 C82 H82A 109.2 . . ?
C83 C82 H82B 109.2 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 C92 110.8(11) . . ?
H91A C91 H91B 108.1 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C87 C88 H88A 109.8 . . ?
C87 C88 H88B 109.8 . . ?
C87 C88 C89 109.5(8) . . ?
H88A C88 H88B 108.2 . . ?
C89 C88 H88A 109.8 . . ?
C89 C88 H88B 109.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O10 C96 C97 125.5(18) . . ?
O10 C96 C98 121.7(17) . . ?
C97 C96 C98 112.8(13) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O10B C96B C97B 117(3) . . ?
O10B C96B C98B 112(3) . . ?
C98B C96B C97B 131(2) . . ?
C96B C97B H97D 109.5 . . ?
C96B C97B H97E 109.5 . . ?
C96B C97B H97F 109.5 . . ?
H97D C97B H97E 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C96B C98B H98D 109.5 . . ?
C96B C98B H98E 109.5 . . ?
C96B C98B H98F 109.5 . . ?
H98D C98B H98E 109.5 . . ?
H98D C98B H98F 109.5 . . ?
H98E C98B H98F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C34 C33 O5 60.6(6) . . . . ?
O1 C6 C1 C37 4.7(9) . . . . ?
O1 C6 C1 C2 -178.3(5) . . . . ?
O4 C16 C15 C14 1.7(9) . . . . ?
O4 C16 C15 C20 -179.2(5) . . . . ?
O4 C16 C17 C18 178.2(5) . . . . ?
O4 C16 C17 C41 -5.0(9) . . . . ?
O3 C31 C32 O4 -62.5(6) . . . . ?
O2 C30 C29 O1 59.8(6) . . . . ?
O5 C18 C17 C16 -178.9(5) . . . . ?
O5 C18 C17 C41 4.3(9) . . . . ?
O8 C2 C1 C37 -6.5(9) . . . . ?
O8 C2 C1 C6 176.5(5) . . . . ?
C28 C3 C4 C5 -179.7(5) . . . . ?
C28 C3 C2 O8 1.5(9) . . . . ?
C28 C3 C2 C1 -177.5(5) . . . . ?
C28 C26 C25 C24 178.1(5) . . . . ?
C28 C26 C25 O7 2.3(8) . . . . ?
C28 C63 C64 C65 -170.3(6) . . . . ?
C14 C51 C52 C53 -178.7(6) . . . . ?
C14 C15 C20 C19 179.3(5) . . . . ?
C14 C12 C13 C8 -176.6(5) . . . . ?
C14 C12 C11 O3 3.9(8) . . . . ?
C14 C12 C11 C10 177.9(5) . . . . ?
C27 C22 C21 C19 99.5(6) . . . . ?
C27 C22 C21 C57 -27.3(7) . . . . ?
C27 C22 C23 O6 174.0(5) . . . . ?
C27 C22 C23 C24 -0.7(8) . . . . ?
C27 C26 C25 C24 -0.6(8) . . . . ?
C27 C26 C25 O7 -176.4(5) . . . . ?
C8 C7 C45 C46 -173.1(5) . . . . ?
C5 C6 C1 C37 -172.8(6) . . . . ?
C5 C6 C1 C2 4.1(9) . . . . ?
C5 C7 C45 C46 60.8(6) . . . . ?
C22 C27 C26 C28 -175.2(5) . . . . ?
C22 C27 C26 C25 3.5(8) . . . . ?
C22 C21 C57 C58 -177.0(5) . . . . ?
C51 C14 C15 C16 122.6(6) . . . . ?
C51 C14 C15 C20 -56.5(7) . . . . ?
C51 C14 C12 C13 28.1(8) . . . . ?
C51 C14 C12 C11 -151.3(5) . . . . ?
C51 C52 C53 C54 173.7(7) . . . . ?
C55 C54 C53 C52 174.3(10) . . . . ?
C19 C18 C17 C16 1.8(9) . . . . ?
C19 C18 C17 C41 -175.0(6) . . . . ?
C19 C21 C57 C58 57.8(6) . . . . ?
C16 O4 C32 C31 -53.3(6) . . . . ?
C16 C15 C20 C19 0.2(9) . . . . ?
C15 C14 C51 C52 -66.3(6) . . . . ?
C15 C14 C12 C13 -98.7(6) . . . . ?
C15 C14 C12 C11 81.8(7) . . . . ?
C15 C16 C17 C18 -3.1(9) . . . . ?
C15 C16 C17 C41 173.7(6) . . . . ?
C20 C19 C18 O5 -178.9(5) . . . . ?
C20 C19 C18 C17 0.3(9) . . . . ?
C20 C19 C21 C22 -71.7(7) . . . . ?
C20 C19 C21 C57 55.6(7) . . . . ?
C31 O3 C11 C10 93.8(6) . . . . ?
C31 O3 C11 C12 -92.0(7) . . . . ?
C43 C24 C23 O6 8.0(8) . . . . ?
C43 C24 C23 C22 -177.3(5) . . . . ?
C43 C24 C25 C26 178.0(5) . . . . ?
C43 C24 C25 O7 -6.2(8) . . . . ?
C9 O2 C30 C29 -136.0(5) . . . . ?
C9 C8 C13 C12 -1.5(8) . . . . ?
C9 C8 C7 C5 -80.8(6) . . . . ?
C9 C8 C7 C45 151.7(5) . . . . ?
C9 C10 C11 O3 173.3(5) . . . . ?
C9 C10 C11 C12 -0.8(9) . . . . ?
C12 C14 C51 C52 166.4(5) . . . . ?
C12 C14 C15 C16 -109.1(6) . . . . ?
C12 C14 C15 C20 71.9(7) . . . . ?
C13 C8 C9 O2 173.4(5) . . . . ?
C13 C8 C9 C10 -1.1(8) . . . . ?
C13 C8 C7 C5 99.6(6) . . . . ?
C13 C8 C7 C45 -27.9(7) . . . . ?
C13 C12 C11 O3 -175.6(5) . . . . ?
C13 C12 C11 C10 -1.6(8) . . . . ?
C11 O3 C31 C32 138.3(5) . . . . ?
C11 C10 C9 O2 -172.3(5) . . . . ?
C11 C10 C9 C8 2.2(8) . . . . ?
C11 C12 C13 C8 2.8(8) . . . . ?
C3 C28 C26 C27 -98.5(6) . . . . ?
C3 C28 C26 C25 82.9(6) . . . . ?
C3 C28 C63 C64 -68.0(6) . . . . ?
C3 C2 C1 C37 172.6(6) . . . . ?
C3 C2 C1 C6 -4.5(9) . . . . ?
C6 O1 C29 C30 52.9(7) . . . . ?
C6 C5 C4 C3 -1.1(9) . . . . ?
C6 C5 C7 C8 106.3(6) . . . . ?
C6 C5 C7 C45 -126.0(6) . . . . ?
C18 O5 C33 C34 51.4(7) . . . . ?
C18 C19 C20 C15 -1.4(9) . . . . ?
C18 C19 C21 C22 107.9(6) . . . . ?
C18 C19 C21 C57 -124.8(6) . . . . ?
C21 C22 C23 O6 -6.4(7) . . . . ?
C21 C22 C23 C24 179.0(5) . . . . ?
C21 C19 C20 C15 178.2(5) . . . . ?
C21 C19 C18 O5 1.5(9) . . . . ?
C21 C19 C18 C17 -179.3(5) . . . . ?
C21 C57 C58 C59 162.8(6) . . . . ?
C4 C5 C6 O1 -178.9(5) . . . . ?
C4 C5 C6 C1 -1.4(8) . . . . ?
C4 C5 C7 C8 -71.9(7) . . . . ?
C4 C5 C7 C45 55.8(7) . . . . ?
C4 C3 C2 O8 -178.9(5) . . . . ?
C4 C3 C2 C1 2.1(9) . . . . ?
C2 O8 C36 C35 -53.9(6) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
C30 O2 C9 C8 96.7(6) . . . . ?
C30 O2 C9 C10 -88.6(6) . . . . ?
C39 C10 C9 O2 9.0(8) . . . . ?
C39 C10 C9 C8 -176.5(5) . . . . ?
C39 C10 C11 O3 -8.0(8) . . . . ?
C39 C10 C11 C12 177.9(5) . . . . ?
C59 C60 C61 C62 177.4(9) . . . . ?
C34 O6 C23 C22 97.2(6) . . . . ?
C34 O6 C23 C24 -88.0(6) . . . . ?
C23 O6 C34 C33 -136.9(5) . . . . ?
C23 C22 C21 C19 -80.2(6) . . . . ?
C23 C22 C21 C57 153.0(5) . . . . ?
C23 C24 C25 C26 -2.7(9) . . . . ?
C23 C24 C25 O7 173.1(5) . . . . ?
C26 C28 C3 C4 71.7(7) . . . . ?
C26 C28 C3 C2 -108.7(6) . . . . ?
C26 C28 C63 C64 164.6(5) . . . . ?
C26 C27 C22 C21 177.5(5) . . . . ?
C26 C27 C22 C23 -2.8(8) . . . . ?
C29 O1 C6 C5 -106.5(6) . . . . ?
C29 O1 C6 C1 75.9(7) . . . . ?
C33 O5 C18 C19 -105.6(6) . . . . ?
C33 O5 C18 C17 75.1(7) . . . . ?
C17 C16 C15 C14 -177.0(6) . . . . ?
C17 C16 C15 C20 2.1(9) . . . . ?
C58 C59 C60 C61 178.1(6) . . . . ?
O7 C35 C36 O8 -62.0(6) . . . . ?
C25 C24 C23 O6 -171.3(5) . . . . ?
C25 C24 C23 C22 3.3(8) . . . . ?
C25 O7 C35 C36 138.5(5) . . . . ?
C35 O7 C25 C24 93.1(6) . . . . ?
C35 O7 C25 C26 -91.0(7) . . . . ?
C7 C8 C9 O2 -6.2(8) . . . . ?
C7 C8 C9 C10 179.3(5) . . . . ?
C7 C8 C13 C12 178.0(5) . . . . ?
C7 C5 C6 O1 2.8(8) . . . . ?
C7 C5 C6 C1 -179.7(5) . . . . ?
C7 C5 C4 C3 177.2(5) . . . . ?
C7 C45 C46 C47 161.5(6) . . . . ?
C36 O8 C2 C3 102.6(6) . . . . ?
C36 O8 C2 C1 -78.4(6) . . . . ?
C32 O4 C16 C15 101.8(6) . . . . ?
C32 O4 C16 C17 -79.5(6) . . . . ?
C63 C28 C3 C4 -57.4(7) . . . . ?
C63 C28 C3 C2 122.2(6) . . . . ?
C63 C28 C26 C27 28.8(8) . . . . ?
C63 C28 C26 C25 -149.8(5) . . . . ?
C63 C64 C65 C66 171.0(7) . . . . ?
C64 C65 C66 C67 -179.7(9) . . . . ?
C47 C48 C49 C50 -175.1(7) . . . . ?
C46 C47 C48 C49 178.6(6) . . . . ?
C48 C47 C46 C45 -71.3(8) . . . . ?
C60 C59 C58 C57 -77.0(7) . . . . ?
C56 C55 C54 C53 -178.9(11) . . . . ?
C68 C67 C66 C65 171.9(11) . . . . ?
C102 Cl1 C103 Cl2 61.4(12) . . . . ?
C102 Cl1 C103 Cl3 -62.7(12) . . . . ?
C102 Cl2 C103 Cl1 -61.5(12) . . . . ?
C102 Cl2 C103 Cl3 61.0(12) . . . . ?
C102 Cl3 C103 Cl1 62.7(12) . . . . ?
C102 Cl3 C103 Cl2 -60.9(12) . . . . ?
C103 Cl1 C102 Cl2 -60.8(10) . . . . ?
C103 Cl1 C102 Cl3 61.9(10) . . . . ?
C103 Cl2 C102 Cl1 60.6(10) . . . . ?
C103 Cl2 C102 Cl3 -60.3(10) . . . . ?
C103 Cl3 C102 Cl1 -61.7(10) . . . . ?
C103 Cl3 C102 Cl2 60.4(10) . . . . ?
N1 C69 C70 C71 166.8(6) . . . . ?
N1 C75 C76 C77 178.6(7) . . . . ?
N1 C72 C73 C74 -179.7(7) . . . . ?
N1 C78 C79 C80 -170.6(7) . . . . ?
C69 N1 C75 C76 62.1(9) . . . . ?
C69 N1 C72 C73 177.8(7) . . . . ?
C69 N1 C78 C79 -53.5(9) . . . . ?
C75 N1 C69 C70 56.0(9) . . . . ?
C75 N1 C72 C73 -60.2(9) . . . . ?
C75 N1 C78 C79 -175.6(7) . . . . ?
C72 N1 C69 C70 177.6(7) . . . . ?
C72 N1 C75 C76 -55.6(9) . . . . ?
C72 N1 C78 C79 63.0(9) . . . . ?
C78 N1 C69 C70 -62.3(8) . . . . ?
C78 N1 C75 C76 -176.6(7) . . . . ?
C78 N1 C72 C73 57.7(9) . . . . ?
N2 C84 C85 C86 169.5(7) . . . . ?
N2 C87 C88 C89 174.4(8) . . . . ?
N2 C90 C91 C92 -173.7(9) . . . . ?
N2 C81 C82 C83 107.3(12) . . . . ?
C84 N2 C87 C88 175.0(7) . . . . ?
C84 N2 C90 C91 60.9(11) . . . . ?
C84 N2 C81 C82 -57.7(10) . . . . ?
C87 N2 C84 C85 174.1(7) . . . . ?
C87 N2 C90 C91 -56.7(12) . . . . ?
C87 N2 C81 C82 59.7(11) . . . . ?
C90 N2 C84 C85 51.5(9) . . . . ?
C90 N2 C87 C88 -64.7(10) . . . . ?
C90 N2 C81 C82 -177.3(8) . . . . ?
C81 N2 C84 C85 -65.2(9) . . . . ?
C81 N2 C87 C88 53.2(11) . . . . ?
C81 N2 C90 C91 -177.9(9) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 -12 3 0.0421 8.9998 -11.9996 3.0009 -0.8732 0.5064 -0.2180
-9 12 -2 0.0374 -8.9998 11.9996 -2.0009 0.8252 -0.4904 0.2849
-9 8 10 0.0572 -8.9998 7.9995 9.9997 0.1861 -0.0754 0.9905
-2 5 -11 0.0960 -2.0000 4.9999 -11.0006 0.7269 -0.4082 -0.5863
13 9 -1 0.0443 13.0002 9.0005 -1.0013 -0.5920 -0.8169 -0.0283
-13 -8 1 0.0321 -13.0002 -8.0005 1.0012 0.6077 0.7614 0.0527
6 15 0 0.0430 6.0003 15.0001 -0.0017 -0.1253 -0.9721 0.2829
0 13 -7 0.0579 0.0002 12.9999 -7.0014 0.5401 -0.8346 -0.1509
-1 13 -7 0.0610 -0.9998 12.9999 -7.0013 0.6002 -0.8114 -0.1369
7 -9 -10 0.0655 6.9998 -8.9996 -9.9995 -0.0816 0.1772 -0.9870
10 -6 -10 0.0624 9.9998 -5.9995 -9.9999 -0.2148 -0.0589 -0.9555
-14 6 -1 0.0378 -13.9999 5.9994 -1.0001 0.9835 -0.0253 0.2749

_olex2_submission_special_instructions 'No special instructions were received'
_database_code_depnum_ccdc_archive 'CCDC 1027142'
