# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1443862'
_audit_update_record             
;
2015-12-22 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H66 Cl2 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1158.19

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3342(5)
_cell_length_b                   12.4220(5)
_cell_length_c                   20.4886(9)
_cell_angle_alpha                94.350(3)
_cell_angle_beta                 97.642(3)
_cell_angle_gamma                100.981(3)
_cell_volume                     3037.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4132
_cell_measurement_theta_min      2.6221
_cell_measurement_theta_max      20.2357
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220

_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            50693
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_full        27.22
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             13485
_reflns_number_gt                7213
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2444
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.086
_refine_ls_number_reflns         13485
_refine_ls_number_parameters     796
_refine_ls_number_restraints     111
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+3.8225P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.069
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.33761(13) 0.73113(15) 0.14015(8) 0.0663(5) Uani d U P D 0.810(3) A 1
C C1S 0.3910(9) 0.6937(9) 0.0691(5) 0.0852(18) Uani d U P D 0.810(3) A 1
H H1S1 0.4568 0.7482 0.0649 0.102 Uiso calc U P R 0.810(3) A 1
H H1S2 0.413 0.6232 0.0726 0.102 Uiso calc U P R 0.810(3) A 1
Cl Cl2 0.29345(18) 0.6845(3) 0.00056(11) 0.1395(12) Uani d U P D 0.810(3) A 1
Cl Cl1A 0.3300(11) 0.7828(12) 0.0733(7) 0.144(3) Uani d U P D 0.190(3) A 2
C C1SA 0.402(4) 0.676(3) 0.079(3) 0.098(2) Uani d U P D 0.190(3) A 2
H H1S3 0.4792 0.7033 0.0731 0.117 Uiso calc U P R 0.190(3) A 2
H H1S4 0.4019 0.6505 0.1221 0.117 Uiso calc U P R 0.190(3) A 2
Cl Cl2A 0.3435(10) 0.5717(10) 0.0203(5) 0.119(3) Uani d U P D 0.190(3) A 2
O O4 0.6409(2) 0.0946(2) 0.13868(14) 0.0382(6) Uani d . . . 1.0 . .
H H4 0.6903 0.1387 0.1261 0.057 Uiso calc U . R 1.0 . .
O O2 0.5199(2) 0.6252(2) 0.31448(15) 0.0417(7) Uani d . . . 1.0 . .
O O6 0.7418(2) 0.2530(2) 0.33501(13) 0.0369(6) Uani d . . . 1.0 . .
O O3 0.8907(2) 0.7772(2) 0.25343(15) 0.0415(7) Uani d . . . 1.0 . .
O O5 0.8481(2) 0.1597(2) 0.10826(14) 0.0431(7) Uani d . . . 1.0 . .
C C6 0.6822(3) -0.0020(3) 0.15464(17) 0.0279(8) Uani d . . . 1.0 . .
O O1 0.5628(3) 0.5913(3) 0.18592(16) 0.0537(8) Uani d . . . 1.0 . .
H H1 0.5439 0.6278 0.2159 0.08 Uiso calc U . R 1.0 . .
C C8 0.6401(3) 0.5095(3) 0.28434(18) 0.0281(8) Uani d . . . 1.0 . .
H H8 0.6611 0.4417 0.2984 0.034 Uiso calc U . R 1.0 . .
C C9 0.7539(3) 0.0721(3) 0.29806(17) 0.0260(7) Uani d . . . 1.0 . .
H H9 0.7802 0.0105 0.3179 0.031 Uiso calc U . R 1.0 . .
C C10 0.6155(3) -0.0495(3) 0.20702(17) 0.0292(8) Uani d . . . 1.0 . .
H H10A 0.6407 -0.115 0.2204 0.035 Uiso calc U . R 1.0 . .
H H10B 0.5371 -0.071 0.1883 0.035 Uiso calc U . R 1.0 . .
C C11 0.8314(3) 0.5844(3) 0.25362(18) 0.0264(8) Uani d . . . 1.0 . .
H H11 0.8658 0.524 0.2688 0.032 Uiso calc U . R 1.0 . .
C C12 0.7955(3) 0.6207(3) 0.36997(18) 0.0294(8) Uani d . . . 1.0 . .
C C13 0.8759(3) 0.0801(3) 0.13332(17) 0.0286(8) Uani d . . . 1.0 . .
C C14 0.5601(3) -0.0079(3) 0.32033(18) 0.0288(8) Uani d . . . 1.0 . .
C C15 0.8087(3) 0.0294(3) 0.18435(16) 0.0250(7) Uani d . . . 1.0 . .
H H15 0.8345 -0.0373 0.1965 0.03 Uiso calc U . R 1.0 . .
C C16 0.5525(3) 0.5396(3) 0.32440(19) 0.0313(8) Uani d . . . 1.0 . .
C C17 0.5896(3) 0.4901(3) 0.20987(19) 0.0324(8) Uani d . . . 1.0 . .
C C18 0.5057(3) 0.4686(3) 0.37328(18) 0.0302(8) Uani d . . . 1.0 . .
C C19 0.8282(3) 0.1130(3) 0.24623(17) 0.0260(7) Uani d . . . 1.0 . .
H H19 0.8076 0.181 0.2322 0.031 Uiso calc U . R 1.0 . .
C C20 0.7640(3) 0.1668(3) 0.35178(18) 0.0281(8) Uani d . . . 1.0 . .
C C21 0.6790(3) 0.4635(3) 0.17023(19) 0.0346(9) Uani d . . . 1.0 . .
H H21A 0.7012 0.3969 0.1839 0.042 Uiso calc U . R 1.0 . .
H H21B 0.6477 0.4495 0.1237 0.042 Uiso calc U . R 1.0 . .
C C22 0.7816(3) 0.5563(3) 0.17926(18) 0.0318(8) Uani d . . . 1.0 . .
H H22 0.7581 0.6219 0.1633 0.038 Uiso calc U . R 1.0 . .
C C23 1.0426(3) 0.6870(3) 0.27050(18) 0.0285(8) Uani d . . . 1.0 . .
C C24 0.8735(3) 0.5316(3) 0.14134(18) 0.0325(8) Uani d . . . 1.0 . .
C C25 0.9502(3) 0.1413(3) 0.27788(16) 0.0258(7) Uani d . . . 1.0 . .
C C26 0.7439(3) 0.6044(3) 0.29798(18) 0.0287(8) Uani d . . . 1.0 . .
H H26 0.7198 0.6724 0.287 0.034 Uiso calc U . R 1.0 . .
C C27 0.6636(3) -0.0858(3) 0.09323(18) 0.0288(8) Uani d . . . 1.0 . .
C C28 0.9211(3) 0.6895(3) 0.26004(18) 0.0295(8) Uani d . . . 1.0 . .
C C29 0.8000(3) 0.1563(3) 0.42279(18) 0.0298(8) Uani d . . . 1.0 . .
C C30 0.9740(3) 0.0394(3) 0.11427(17) 0.0312(8) Uani d . . . 1.0 . .
C C31 0.6289(3) 0.0345(3) 0.26790(17) 0.0264(7) Uani d . . . 1.0 . .
H H31 0.6027 0.0994 0.2529 0.032 Uiso calc U . R 1.0 . .
C C32 0.8321(3) 0.5356(3) 0.40113(19) 0.0353(9) Uani d . . . 1.0 . .
H H32 0.8235 0.467 0.3773 0.042 Uiso calc U . R 1.0 . .
C C33 0.5664(3) -0.1075(3) 0.34496(19) 0.0355(9) Uani d . . . 1.0 . .
H H33 0.6108 -0.1517 0.3276 0.043 Uiso calc U . R 1.0 . .
C C34 1.0057(3) 0.0607(3) 0.30004(18) 0.0313(8) Uani d . . . 1.0 . .
H H34 0.968 -0.0125 0.2952 0.038 Uiso calc U . R 1.0 . .
C C35 0.4933(3) 0.2896(3) 0.20503(19) 0.0381(9) Uani d . . . 1.0 . .
H H35 0.5634 0.2715 0.2121 0.046 Uiso calc U . R 1.0 . .
C C36 0.5446(3) 0.3755(3) 0.39173(19) 0.0362(9) Uani d . . . 1.0 . .
H H36 0.6018 0.3539 0.3721 0.043 Uiso calc U . R 1.0 . .
C C37 0.4859(3) 0.3982(3) 0.20029(18) 0.0347(9) Uani d . . . 1.0 . .
C C38 0.5909(3) -0.1422(4) -0.02196(19) 0.0402(10) Uani d . . . 1.0 . .
H H38 0.5549 -0.1271 -0.062 0.048 Uiso calc U . R 1.0 . .
C C39 1.0838(3) 0.5928(3) 0.2802(2) 0.0407(10) Uani d . . . 1.0 . .
H H39 1.0346 0.5263 0.2813 0.049 Uiso calc U . R 1.0 . .
C C40 0.7947(3) 0.2414(3) 0.4693(2) 0.0397(9) Uani d . . . 1.0 . .
H H40 0.7669 0.3018 0.4554 0.048 Uiso calc U . R 1.0 . .
C C41 0.8084(3) 0.7218(3) 0.4073(2) 0.0405(10) Uani d . . . 1.0 . .
H H41 0.7838 0.7799 0.3878 0.049 Uiso calc U . R 1.0 . .
C C42 0.4405(3) -0.0792(3) 0.4211(2) 0.0426(10) Uani d . . . 1.0 . .
H H42 0.4015 -0.1024 0.4551 0.051 Uiso calc U . R 1.0 . .
C C43 0.6953(3) -0.1867(3) 0.0975(2) 0.0383(9) Uani d . . . 1.0 . .
H H43 0.7306 -0.2022 0.1377 0.046 Uiso calc U . R 1.0 . .
C C44 1.2704(3) 0.6945(3) 0.2874(2) 0.0458(11) Uani d . . . 1.0 . .
H H44 1.347 0.6971 0.2933 0.055 Uiso calc U . R 1.0 . .
C C45 1.1186(3) 0.7847(3) 0.26931(19) 0.0334(8) Uani d . . . 1.0 . .
H H45 1.0924 0.849 0.2626 0.04 Uiso calc U . R 1.0 . .
C C46 0.4991(3) 0.3153(3) 0.4387(2) 0.0403(10) Uani d . . . 1.0 . .
H H46 0.5271 0.2544 0.4514 0.048 Uiso calc U . R 1.0 . .
C C47 1.1970(3) 0.5963(3) 0.2884(2) 0.0468(11) Uani d . . . 1.0 . .
H H47 1.224 0.5322 0.2946 0.056 Uiso calc U . R 1.0 . .
C C48 1.0361(3) 0.0989(3) 0.07110(19) 0.0377(9) Uani d . . . 1.0 . .
H H48 1.0154 0.1616 0.0556 0.045 Uiso calc U . R 1.0 . .
C C49 0.3725(3) 0.4363(4) 0.4487(2) 0.0431(10) Uani d . . . 1.0 . .
H H49 0.3139 0.4563 0.4677 0.052 Uiso calc U . R 1.0 . .
C C50 1.1171(3) 0.0883(3) 0.3294(2) 0.0385(9) Uani d . . . 1.0 . .
H H50 1.1538 0.0335 0.3437 0.046 Uiso calc U . R 1.0 . .
C C51 0.4908(3) 0.0544(3) 0.34621(19) 0.0343(9) Uani d . . . 1.0 . .
H H51 0.4841 0.1209 0.3298 0.041 Uiso calc U . R 1.0 . .
C C52 0.8573(4) 0.7370(4) 0.4729(2) 0.0528(12) Uani d . . . 1.0 . .
H H52 0.8654 0.8053 0.4971 0.063 Uiso calc U . R 1.0 . .
C C53 0.6128(3) -0.0638(3) 0.03280(18) 0.0347(9) Uani d . . . 1.0 . .
H H53 0.5931 0.0043 0.0287 0.042 Uiso calc U . R 1.0 . .
C C54 0.6225(3) -0.2425(3) -0.0170(2) 0.0405(10) Uani d . . . 1.0 . .
H H54 0.6083 -0.2948 -0.0536 0.049 Uiso calc U . R 1.0 . .
C C55 0.2943(3) 0.2319(4) 0.1901(2) 0.0462(11) Uani d . . . 1.0 . .
H H55 0.2307 0.1768 0.1874 0.055 Uiso calc U . R 1.0 . .
C C56 0.5073(3) -0.1425(3) 0.3953(2) 0.0428(10) Uani d . . . 1.0 . .
H H56 0.5132 -0.2093 0.4117 0.051 Uiso calc U . R 1.0 . .
C C57 0.9069(3) 0.4317(3) 0.1418(2) 0.0394(9) Uani d . . . 1.0 . .
H H57 0.8674 0.375 0.1617 0.047 Uiso calc U . R 1.0 . .
C C58 0.4315(3) 0.0193(3) 0.3961(2) 0.0417(10) Uani d . . . 1.0 . .
H H58 0.3854 0.0622 0.4129 0.05 Uiso calc U . R 1.0 . .
C C59 1.1579(3) -0.0296(4) 0.0738(2) 0.0502(11) Uani d . . . 1.0 . .
H H59 1.219 -0.0538 0.0601 0.06 Uiso calc U . R 1.0 . .
C C60 0.8405(4) 0.0672(4) 0.4453(2) 0.0498(11) Uani d . . . 1.0 . .
H H60 0.8445 0.0085 0.4154 0.06 Uiso calc U . R 1.0 . .
C C61 1.0236(4) 0.5969(4) 0.0810(2) 0.0498(11) Uani d . . . 1.0 . .
H H61 1.0622 0.6524 0.0599 0.06 Uiso calc U . R 1.0 . .
C C62 0.4181(3) 0.4979(3) 0.4030(2) 0.0376(9) Uani d . . . 1.0 . .
H H62 0.3908 0.5598 0.3916 0.045 Uiso calc U . R 1.0 . .
C C63 0.4123(3) 0.3450(4) 0.4669(2) 0.0463(11) Uani d . . . 1.0 . .
H H63 0.3808 0.3035 0.4981 0.056 Uiso calc U . R 1.0 . .
C C64 1.1274(3) 0.0640(4) 0.0518(2) 0.0457(11) Uani d . . . 1.0 . .
H H64 1.1688 0.1039 0.0236 0.055 Uiso calc U . R 1.0 . .
C C65 0.8809(3) 0.5510(4) 0.4666(2) 0.0435(10) Uani d . . . 1.0 . .
H H65 0.9051 0.4932 0.4865 0.052 Uiso calc U . R 1.0 . .
C C66 0.9327(3) 0.6140(3) 0.10956(19) 0.0380(9) Uani d . . . 1.0 . .
H H66 0.9104 0.6813 0.1077 0.046 Uiso calc U . R 1.0 . .
C C67 0.3793(3) 0.4228(4) 0.1892(2) 0.0445(10) Uani d . . . 1.0 . .
H H67 0.3716 0.4951 0.1849 0.053 Uiso calc U . R 1.0 . .
C C68 0.9987(3) 0.4149(4) 0.1129(2) 0.0502(11) Uani d . . . 1.0 . .
H H68 1.0203 0.3471 0.1133 0.06 Uiso calc U . R 1.0 . .
C C69 1.1189(4) 0.2762(3) 0.3164(2) 0.0457(11) Uani d . . . 1.0 . .
H H69 1.1568 0.3493 0.322 0.055 Uiso calc U . R 1.0 . .
C C70 1.1728(3) 0.1960(4) 0.3373(2) 0.0422(10) Uani d . . . 1.0 . .
H H70 1.2472 0.2144 0.3569 0.051 Uiso calc U . R 1.0 . .
C C71 1.2300(3) 0.7884(3) 0.2777(2) 0.0423(10) Uani d . . . 1.0 . .
H H71 1.2793 0.8549 0.2769 0.051 Uiso calc U . R 1.0 . .
C C72 0.6754(3) -0.2644(3) 0.0431(2) 0.0429(10) Uani d . . . 1.0 . .
H H72 0.6976 -0.3315 0.0467 0.052 Uiso calc U . R 1.0 . .
C C73 1.0575(4) 0.4984(4) 0.0836(2) 0.0523(12) Uani d . . . 1.0 . .
H H73 1.1206 0.488 0.0656 0.063 Uiso calc U . R 1.0 . .
C C74 1.0063(3) -0.0538(3) 0.1358(2) 0.0385(9) Uani d . . . 1.0 . .
H H74 0.9657 -0.0946 0.164 0.046 Uiso calc U . R 1.0 . .
C C75 0.8700(4) 0.1499(4) 0.5567(2) 0.0544(12) Uani d . . . 1.0 . .
H H75 0.8942 0.1477 0.6015 0.065 Uiso calc U . R 1.0 . .
C C76 0.8297(4) 0.2383(4) 0.5357(2) 0.0513(12) Uani d . . . 1.0 . .
H H76 0.8259 0.2964 0.5662 0.062 Uiso calc U . R 1.0 . .
C C77 0.2848(3) 0.3393(4) 0.1848(2) 0.0532(12) Uani d . . . 1.0 . .
H H77 0.2143 0.3566 0.1781 0.064 Uiso calc U . R 1.0 . .
C C78 0.8937(3) 0.6528(4) 0.5027(2) 0.0532(13) Uani d . . . 1.0 . .
H H78 0.9269 0.6637 0.5468 0.064 Uiso calc U . R 1.0 . .
C C79 1.0976(4) -0.0866(4) 0.1160(2) 0.0477(11) Uani d . . . 1.0 . .
H H79 1.1191 -0.1489 0.1315 0.057 Uiso calc U . R 1.0 . .
C C80 1.0083(3) 0.2496(3) 0.28682(19) 0.0354(9) Uani d . . . 1.0 . .
H H80 0.9726 0.3052 0.2728 0.042 Uiso calc U . R 1.0 . .
C C81 0.3985(3) 0.2068(4) 0.1995(2) 0.0456(10) Uani d . . . 1.0 . .
H H81 0.4057 0.134 0.2022 0.055 Uiso calc U . R 1.0 . .
C C82 0.8749(5) 0.0647(4) 0.5118(2) 0.0609(14) Uani d . . . 1.0 . .
H H82 0.9018 0.0042 0.5263 0.073 Uiso calc U . R 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C1S . 1.744(11) ?
C1S Cl2 . 1.704(8) ?
Cl1A C1SA . 1.73(2) ?
C1SA Cl2A . 1.679(19) ?
O4 C6 . 1.433(4) ?
O2 C16 . 1.228(4) ?
O6 C20 . 1.217(4) ?
O3 C28 . 1.229(4) ?
O5 C13 . 1.232(4) ?
C6 C10 . 1.524(5) ?
C6 C27 . 1.534(5) ?
C6 C15 . 1.562(5) ?
O1 C17 . 1.463(5) ?
C8 C16 . 1.524(5) ?
C8 C26 . 1.545(5) ?
C8 C17 . 1.552(5) ?
C9 C20 . 1.524(5) ?
C9 C19 . 1.546(5) ?
C9 C31 . 1.550(5) ?
C10 C31 . 1.534(5) ?
C11 C28 . 1.527(5) ?
C11 C26 . 1.542(5) ?
C11 C22 . 1.552(5) ?
C12 C32 . 1.391(5) ?
C12 C41 . 1.391(5) ?
C12 C26 . 1.509(5) ?
C13 C30 . 1.484(5) ?
C13 C15 . 1.519(5) ?
C14 C33 . 1.383(5) ?
C14 C51 . 1.385(5) ?
C14 C31 . 1.520(5) ?
C15 C19 . 1.539(5) ?
C16 C18 . 1.486(5) ?
C17 C21 . 1.523(5) ?
C17 C37 . 1.524(5) ?
C18 C36 . 1.392(5) ?
C18 C62 . 1.402(5) ?
C19 C25 . 1.521(5) ?
C20 C29 . 1.487(5) ?
C21 C22 . 1.521(5) ?
C22 C24 . 1.522(5) ?
C23 C39 . 1.379(5) ?
C23 C45 . 1.389(5) ?
C23 C28 . 1.492(5) ?
C24 C57 . 1.380(5) ?
C24 C66 . 1.396(5) ?
C25 C80 . 1.385(5) ?
C25 C34 . 1.388(5) ?
C27 C53 . 1.382(5) ?
C27 C43 . 1.388(5) ?
C29 C60 . 1.384(6) ?
C29 C40 . 1.387(5) ?
C30 C74 . 1.378(5) ?
C30 C48 . 1.406(5) ?
C32 C65 . 1.379(6) ?
C33 C56 . 1.391(5) ?
C34 C50 . 1.393(5) ?
C35 C37 . 1.380(5) ?
C35 C81 . 1.388(5) ?
C36 C46 . 1.375(5) ?
C37 C67 . 1.398(5) ?
C38 C54 . 1.381(6) ?
C38 C53 . 1.391(5) ?
C39 C47 . 1.376(5) ?
C40 C76 . 1.377(6) ?
C41 C52 . 1.382(6) ?
C42 C56 . 1.370(6) ?
C42 C58 . 1.379(6) ?
C43 C72 . 1.383(5) ?
C44 C71 . 1.371(6) ?
C44 C47 . 1.377(6) ?
C45 C71 . 1.353(5) ?
C46 C63 . 1.378(6) ?
C48 C64 . 1.375(6) ?
C49 C62 . 1.363(6) ?
C49 C63 . 1.377(6) ?
C50 C70 . 1.370(6) ?
C51 C58 . 1.385(5) ?
C52 C78 . 1.369(7) ?
C54 C72 . 1.385(6) ?
C55 C77 . 1.372(6) ?
C55 C81 . 1.373(6) ?
C57 C68 . 1.388(5) ?
C59 C79 . 1.365(6) ?
C59 C64 . 1.379(6) ?
C60 C82 . 1.376(6) ?
C61 C73 . 1.369(6) ?
C61 C66 . 1.376(6) ?
C65 C78 . 1.386(6) ?
C67 C77 . 1.393(6) ?
C68 C73 . 1.373(6) ?
C69 C70 . 1.363(6) ?
C69 C80 . 1.384(6) ?
C74 C79 . 1.369(5) ?
C75 C82 . 1.363(6) ?
C75 C76 . 1.365(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 C1S Cl1 . . 110.5(5) ?
Cl2A C1SA Cl1A . . 110.7(16) ?
O4 C6 C10 . . 105.5(3) ?
O4 C6 C27 . . 110.7(3) ?
C10 C6 C27 . . 110.3(3) ?
O4 C6 C15 . . 110.4(3) ?
C10 C6 C15 . . 109.3(3) ?
C27 C6 C15 . . 110.5(3) ?
C16 C8 C26 . . 108.4(3) ?
C16 C8 C17 . . 109.0(3) ?
C26 C8 C17 . . 111.6(3) ?
C20 C9 C19 . . 108.2(3) ?
C20 C9 C31 . . 108.2(3) ?
C19 C9 C31 . . 112.5(3) ?
C6 C10 C31 . . 111.4(3) ?
C28 C11 C26 . . 108.4(3) ?
C28 C11 C22 . . 107.7(3) ?
C26 C11 C22 . . 113.2(3) ?
C32 C12 C41 . . 117.8(4) ?
C32 C12 C26 . . 121.3(3) ?
C41 C12 C26 . . 120.8(3) ?
O5 C13 C30 . . 119.5(3) ?
O5 C13 C15 . . 117.7(3) ?
C30 C13 C15 . . 122.7(3) ?
C33 C14 C51 . . 117.9(3) ?
C33 C14 C31 . . 121.6(3) ?
C51 C14 C31 . . 120.5(3) ?
C13 C15 C19 . . 108.7(3) ?
C13 C15 C6 . . 109.9(3) ?
C19 C15 C6 . . 110.9(3) ?
O2 C16 C18 . . 120.1(3) ?
O2 C16 C8 . . 117.6(3) ?
C18 C16 C8 . . 122.3(3) ?
O1 C17 C21 . . 104.7(3) ?
O1 C17 C37 . . 110.9(3) ?
C21 C17 C37 . . 112.8(3) ?
O1 C17 C8 . . 111.0(3) ?
C21 C17 C8 . . 108.4(3) ?
C37 C17 C8 . . 108.9(3) ?
C36 C18 C62 . . 118.2(4) ?
C36 C18 C16 . . 123.9(3) ?
C62 C18 C16 . . 117.9(3) ?
C25 C19 C15 . . 112.0(3) ?
C25 C19 C9 . . 109.9(3) ?
C15 C19 C9 . . 111.9(3) ?
O6 C20 C29 . . 120.1(3) ?
O6 C20 C9 . . 118.0(3) ?
C29 C20 C9 . . 121.9(3) ?
C22 C21 C17 . . 112.5(3) ?
C21 C22 C24 . . 113.9(3) ?
C21 C22 C11 . . 110.6(3) ?
C24 C22 C11 . . 108.4(3) ?
C39 C23 C45 . . 118.1(3) ?
C39 C23 C28 . . 123.7(3) ?
C45 C23 C28 . . 118.2(3) ?
C57 C24 C66 . . 118.3(3) ?
C57 C24 C22 . . 121.6(3) ?
C66 C24 C22 . . 119.9(3) ?
C80 C25 C34 . . 118.1(3) ?
C80 C25 C19 . . 120.5(3) ?
C34 C25 C19 . . 121.4(3) ?
C12 C26 C11 . . 110.4(3) ?
C12 C26 C8 . . 111.7(3) ?
C11 C26 C8 . . 111.0(3) ?
C53 C27 C43 . . 118.5(3) ?
C53 C27 C6 . . 121.0(3) ?
C43 C27 C6 . . 120.5(3) ?
O3 C28 C23 . . 120.1(3) ?
O3 C28 C11 . . 118.0(3) ?
C23 C28 C11 . . 121.8(3) ?
C60 C29 C40 . . 117.8(4) ?
C60 C29 C20 . . 123.9(3) ?
C40 C29 C20 . . 118.3(3) ?
C74 C30 C48 . . 118.7(4) ?
C74 C30 C13 . . 123.6(3) ?
C48 C30 C13 . . 117.8(3) ?
C14 C31 C10 . . 113.2(3) ?
C14 C31 C9 . . 110.5(3) ?
C10 C31 C9 . . 110.4(3) ?
C65 C32 C12 . . 121.4(4) ?
C14 C33 C56 . . 120.9(4) ?
C25 C34 C50 . . 120.7(3) ?
C37 C35 C81 . . 121.5(4) ?
C46 C36 C18 . . 120.7(4) ?
C35 C37 C67 . . 117.9(4) ?
C35 C37 C17 . . 121.6(3) ?
C67 C37 C17 . . 120.4(4) ?
C54 C38 C53 . . 120.2(4) ?
C47 C39 C23 . . 120.6(4) ?
C76 C40 C29 . . 121.2(4) ?
C52 C41 C12 . . 120.7(4) ?
C56 C42 C58 . . 119.3(4) ?
C72 C43 C27 . . 121.0(4) ?
C71 C44 C47 . . 119.7(4) ?
C71 C45 C23 . . 121.4(4) ?
C36 C46 C63 . . 120.2(4) ?
C39 C47 C44 . . 120.1(4) ?
C64 C48 C30 . . 119.9(4) ?
C62 C49 C63 . . 120.8(4) ?
C70 C50 C34 . . 120.0(4) ?
C58 C51 C14 . . 121.2(4) ?
C78 C52 C41 . . 120.7(4) ?
C27 C53 C38 . . 120.8(4) ?
C38 C54 C72 . . 119.5(4) ?
C77 C55 C81 . . 119.3(4) ?
C42 C56 C33 . . 120.5(4) ?
C24 C57 C68 . . 120.7(4) ?
C42 C58 C51 . . 120.2(4) ?
C79 C59 C64 . . 119.3(4) ?
C82 C60 C29 . . 120.5(4) ?
C73 C61 C66 . . 120.2(4) ?
C49 C62 C18 . . 120.5(4) ?
C49 C63 C46 . . 119.6(4) ?
C48 C64 C59 . . 120.5(4) ?
C32 C65 C78 . . 119.8(4) ?
C61 C66 C24 . . 120.7(4) ?
C77 C67 C37 . . 120.1(4) ?
C73 C68 C57 . . 119.9(4) ?
C70 C69 C80 . . 120.5(4) ?
C69 C70 C50 . . 119.9(4) ?
C45 C71 C44 . . 120.2(4) ?
C43 C72 C54 . . 120.0(4) ?
C61 C73 C68 . . 120.1(4) ?
C79 C74 C30 . . 120.3(4) ?
C82 C75 C76 . . 119.8(4) ?
C75 C76 C40 . . 119.9(4) ?
C55 C77 C67 . . 120.9(4) ?
C52 C78 C65 . . 119.5(4) ?
C59 C79 C74 . . 121.4(4) ?
C69 C80 C25 . . 120.8(4) ?
C55 C81 C35 . . 120.2(4) ?
C75 C82 C60 . . 120.8(5) ?



