####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# 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 
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data_170527uru1
_database_code_depnum_ccdc_archive 'CCDC 1585727'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201802159 2018
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_chemical_name_systematic        5b
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H93 Cl9 N10 O14'
_chemical_formula_iupac          ?
_chemical_formula_weight         1869.80

_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                   13.2665(15)
_cell_length_b                   19.254(2)
_cell_length_c                   20.173(2)
_cell_angle_alpha                67.8772(18)
_cell_angle_beta                 86.1256(18)
_cell_angle_gamma                70.748(2)
_cell_volume                     4497.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6464
_cell_measurement_theta_min      2.3193
_cell_measurement_theta_max      27.2964
_cell_measurement_temperature    93

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1948

_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_T_max  0.7456

_exptl_special_details           'SADABS (Sheldrick 1996)'

_diffrn_ambient_temperature      93

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Tourbo X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayered conforcal mirror'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            29784
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         27.745
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             20783
_reflns_number_gt                13142
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1996
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.068
_refine_ls_number_reflns         20783
_refine_ls_number_parameters     1178
_refine_ls_number_restraints     21
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0864P)²+5.2478P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.961
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

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 Cl5A 1.05178(18) 0.43700(18) 0.44070(18) 0.0530(9) Uani d . P . 0.758(16) A
1
Cl Cl6A 1.1015(5) 0.2670(2) 0.47995(18) 0.0491(9) Uani d . P . 0.758(16) A 1
Cl Cl5B 1.081(3) 0.4317(11) 0.4574(14) 0.159(8) Uani d . P . 0.242(16) A 2
Cl Cl6B 1.0486(19) 0.2915(10) 0.4670(6) 0.065(3) Uani d . P . 0.242(16) A 2
Cl Cl7A 0.84867(14) 0.11711(9) 0.24002(9) 0.0359(4) Uani d . P D 0.702(4) B 3
Cl Cl8A 0.84936(14) 0.20612(13) 0.08965(9) 0.0560(6) Uani d . P D 0.702(4) B 3
Cl Cl9A 0.99054(16) 0.04238(11) 0.15629(13) 0.0621(8) Uani d . P D 0.702(4) B 3
Cl Cl7B 0.9044(13) 0.1021(9) 0.2283(6) 0.189(4) Uani d U P D 0.298(4) B 4
Cl Cl8B 0.827(3) 0.2364(11) 0.0945(11) 0.41(2) Uani d U P D 0.298(4) B 4
Cl Cl9B 0.9135(10) 0.0734(7) 0.1040(6) 0.167(4) Uani d U P D 0.298(4) B 4
Cl Cl1 0.56577(8) 0.51656(6) 0.41999(6) 0.0375(2) Uani d . . . 1.0 . .
Cl Cl2 0.63791(9) 0.54201(7) 0.27654(6) 0.0464(3) Uani d . . . 1.0 . .
Cl Cl3 0.79091(10) 0.48115(10) 0.39714(6) 0.0630(4) Uani d . . . 1.0 . .
Cl Cl4 1.12799(16) 0.32525(13) 0.58495(9) 0.0951(6) Uani d . . . 1.0 . .
O O1 0.57659(18) 0.22381(14) 0.14113(12) 0.0212(5) Uani d . . . 1.0 . .
O O2 0.20412(18) 0.23808(15) 0.06510(12) 0.0231(5) Uani d . . . 1.0 . .
O O3 0.2369(2) -0.01807(16) 0.24170(13) 0.0332(6) Uani d . . . 1.0 . .
O O4 0.80006(19) 0.31335(15) 0.27793(12) 0.0229(5) Uani d . . . 1.0 . .
O O5 0.42878(19) 0.07101(14) 0.39820(12) 0.0227(5) Uani d . . . 1.0 . .
O O6 0.4107(2) 0.32580(14) 0.43446(13) 0.0271(6) Uani d . . . 1.0 . .
O O7 0.4620(2) 0.27591(17) 0.68107(14) 0.0376(7) Uani d . . . 1.0 . .
O O8 0.87483(19) -0.08675(14) 0.49983(12) 0.0250(5) Uani d . . . 1.0 . .
O O9 0.6668(2) -0.09228(15) 0.18811(14) 0.0317(6) Uani d . . . 1.0 . .
O O10 0.3218(2) 0.02104(15) 0.02736(13) 0.0290(6) Uani d . . . 1.0 . .
O O11 0.61634(19) 0.27958(14) -0.12099(12) 0.0228(5) Uani d . . . 1.0 . .
O O12 0.92874(18) 0.36648(14) -0.12280(12) 0.0218(5) Uani d . . . 1.0 . .
O O13 0.59123(19) 0.54551(14) 0.12742(12) 0.0233(5) Uani d . . . 1.0 . .
O O14 0.27033(18) 0.55115(13) 0.27801(12) 0.0208(5) Uani d . . . 1.0 . .
N N1 0.4141(2) 0.27419(16) 0.18006(14) 0.0163(5) Uani d . . . 1.0 . .
N N2 0.5489(2) 0.22081(15) 0.30786(13) 0.0146(5) Uani d . . . 1.0 . .
N N3 0.5014(2) 0.13747(16) 0.44357(14) 0.0175(6) Uani d . . . 1.0 . .
N N4 0.6333(2) 0.03440(16) 0.33487(14) 0.0176(6) Uani d . . . 1.0 . .
N N5 0.6685(2) 0.01806(18) 0.20421(15) 0.0244(6) Uani d . . . 1.0 . .
H H5A 0.64 0.07 0.1901 0.029 Uiso calc U . R 1.0 . .
N N6 0.5496(2) 0.10447(16) 0.07489(14) 0.0167(6) Uani d . . . 1.0 . .
N N7 0.5524(2) 0.25680(16) -0.01025(14) 0.0170(6) Uani d . . . 1.0 . .
H H7 0.5592 0.2571 0.0327 0.02 Uiso calc U . R 1.0 . .
N N8 0.6513(2) 0.37175(16) -0.01039(14) 0.0166(5) Uani d . . . 1.0 . .
N N9 0.5899(2) 0.46402(16) 0.06966(13) 0.0167(5) Uani d . . . 1.0 . .
H H9 0.5556 0.4336 0.0656 0.02 Uiso calc U . R 1.0 . .
N N10 0.4437(2) 0.41538(16) 0.16293(13) 0.0164(5) Uani d . . . 1.0 . .
C C1 0.5221(3) 0.25178(19) 0.18252(16) 0.0156(6) Uani d . . . 1.0 . .
C C2 0.3560(3) 0.2600(2) 0.12921(17) 0.0185(7) Uani d . . . 1.0 . .
H H2A 0.3999 0.2583 0.0878 0.022 Uiso calc U . R 1.0 . .
H H2B 0.2886 0.3051 0.111 0.022 Uiso calc U . R 1.0 . .
C C3 0.3299(2) 0.18366(19) 0.16215(17) 0.0168(6) Uani d . . . 1.0 . .
C C4 0.2495(3) 0.1748(2) 0.12695(17) 0.0185(7) Uani d . . . 1.0 . .
C C5 0.2215(3) 0.1069(2) 0.15486(18) 0.0233(7) Uani d . . . 1.0 . .
H H5 0.1672 0.1014 0.1307 0.028 Uiso calc U . R 1.0 . .
C C6 0.2729(3) 0.0465(2) 0.21839(18) 0.0231(7) Uani d . . . 1.0 . .
C C7 0.3521(3) 0.0530(2) 0.25419(18) 0.0228(7) Uani d . . . 1.0 . .
H H7A 0.3872 0.0114 0.2975 0.027 Uiso calc U . R 1.0 . .
C C8 0.3797(3) 0.1225(2) 0.22506(17) 0.0197(7) Uani d . . . 1.0 . .
H H8 0.4343 0.1276 0.2493 0.024 Uiso calc U . R 1.0 . .
C C9 0.1164(3) 0.2348(3) 0.0297(2) 0.0305(8) Uani d . . . 1.0 . .
H H9A 0.0911 0.2827 -0.0138 0.046 Uiso calc U . R 1.0 . .
H H9B 0.058 0.2315 0.0619 0.046 Uiso calc U . R 1.0 . .
H H9C 0.1402 0.1878 0.0169 0.046 Uiso calc U . R 1.0 . .
C C10 0.2701(4) -0.0739(2) 0.3123(2) 0.0355(9) Uani d . . . 1.0 . .
H H10A 0.2381 -0.1158 0.3228 0.053 Uiso calc U . R 1.0 . .
H H10B 0.247 -0.0472 0.3463 0.053 Uiso calc U . R 1.0 . .
H H10C 0.3483 -0.0974 0.3168 0.053 Uiso calc U . R 1.0 . .
C C11 0.5784(2) 0.25418(18) 0.24386(16) 0.0151(6) Uani d . . . 1.0 . .
C C12 0.6638(3) 0.28576(19) 0.22823(17) 0.0177(7) Uani d . . . 1.0 . .
H H12 0.6833 0.3064 0.1804 0.021 Uiso calc U . R 1.0 . .
C C13 0.7171(3) 0.28557(19) 0.28395(17) 0.0181(7) Uani d . . . 1.0 . .
C C14 0.6876(3) 0.25068(19) 0.35579(17) 0.0174(6) Uani d . . . 1.0 . .
C C15 0.7394(3) 0.2471(2) 0.41653(17) 0.0212(7) Uani d . . . 1.0 . .
H H15 0.7922 0.272 0.4109 0.025 Uiso calc U . R 1.0 . .
C C16 0.7126(3) 0.2073(2) 0.48397(18) 0.0232(7) Uani d . . . 1.0 . .
H H16 0.7464 0.2056 0.5249 0.028 Uiso calc U . R 1.0 . .
C C17 0.6360(3) 0.1691(2) 0.49318(17) 0.0206(7) Uani d . . . 1.0 . .
H H17 0.621 0.1399 0.5402 0.025 Uiso calc U . R 1.0 . .
C C18 0.5822(3) 0.17364(19) 0.43489(17) 0.0170(6) Uani d . . . 1.0 . .
C C19 0.6060(2) 0.21672(19) 0.36432(16) 0.0160(6) Uani d . . . 1.0 . .
C C20 0.8424(3) 0.3372(2) 0.20796(18) 0.0225(7) Uani d . . . 1.0 . .
H H20A 0.788 0.3839 0.1735 0.027 Uiso calc U . R 1.0 . .
H H20B 0.8614 0.2934 0.1901 0.027 Uiso calc U . R 1.0 . .
C C21 0.9408(3) 0.3579(2) 0.21497(19) 0.0237(7) Uani d . . . 1.0 . .
H H21 0.9862 0.3151 0.258 0.028 Uiso calc U . R 1.0 . .
C C22 1.0052(3) 0.3600(3) 0.1489(2) 0.0348(9) Uani d . . . 1.0 . .
H H22A 0.9595 0.3976 0.1056 0.052 Uiso calc U . R 1.0 . .
H H22B 1.031 0.307 0.1469 0.052 Uiso calc U . R 1.0 . .
H H22C 1.0663 0.3769 0.1517 0.052 Uiso calc U . R 1.0 . .
C C23 0.9109(4) 0.4359(3) 0.2255(3) 0.0457(11) Uani d . . . 1.0 . .
H H23A 0.8642 0.4783 0.1845 0.069 Uiso calc U . R 1.0 . .
H H23B 0.9759 0.4481 0.2291 0.069 Uiso calc U . R 1.0 . .
H H23C 0.8733 0.4317 0.2696 0.069 Uiso calc U . R 1.0 . .
C C24 0.3932(3) 0.1795(2) 0.46047(18) 0.0210(7) Uani d . . . 1.0 . .
H H24A 0.3501 0.1435 0.4747 0.025 Uiso calc U . R 1.0 . .
H H24B 0.3568 0.226 0.4172 0.025 Uiso calc U . R 1.0 . .
C C25 0.4001(3) 0.2069(2) 0.52034(18) 0.0214(7) Uani d . . . 1.0 . .
C C26 0.4155(3) 0.2794(2) 0.50567(18) 0.0225(7) Uani d . . . 1.0 . .
C C27 0.4352(3) 0.3012(2) 0.56040(19) 0.0266(8) Uani d . . . 1.0 . .
H H27 0.446 0.3506 0.5497 0.032 Uiso calc U . R 1.0 . .
C C28 0.4391(3) 0.2493(2) 0.63155(19) 0.0289(8) Uani d . . . 1.0 . .
C C29 0.4214(3) 0.1781(2) 0.64789(19) 0.0309(9) Uani d . . . 1.0 . .
H H29 0.4218 0.1439 0.6963 0.037 Uiso calc U . R 1.0 . .
C C30 0.4030(3) 0.1577(2) 0.59162(19) 0.0273(8) Uani d . . . 1.0 . .
H H30 0.3921 0.1083 0.6024 0.033 Uiso calc U . R 1.0 . .
C C31 0.4544(3) 0.3888(2) 0.4163(2) 0.0311(8) Uani d . . . 1.0 . .
H H31A 0.4593 0.4109 0.3643 0.047 Uiso calc U . R 1.0 . .
H H31B 0.5259 0.3682 0.4403 0.047 Uiso calc U . R 1.0 . .
H H31C 0.4079 0.4304 0.4319 0.047 Uiso calc U . R 1.0 . .
C C32 0.4835(4) 0.2214(3) 0.7545(2) 0.0421(11) Uani d . . . 1.0 . .
H H32A 0.4195 0.2074 0.7723 0.063 Uiso calc U . R 1.0 . .
H H32B 0.5031 0.2464 0.7837 0.063 Uiso calc U . R 1.0 . .
H H32C 0.5427 0.1733 0.7577 0.063 Uiso calc U . R 1.0 . .
C C33 0.5062(3) 0.08604(19) 0.41051(16) 0.0170(6) Uani d . . . 1.0 . .
C C34 0.6179(3) 0.04001(19) 0.39844(17) 0.0179(7) Uani d . . . 1.0 . .
C C35 0.6951(3) 0.0006(2) 0.45681(17) 0.0198(7) Uani d . . . 1.0 . .
H H35 0.6782 0.0061 0.5015 0.024 Uiso calc U . R 1.0 . .
C C36 0.7940(3) -0.0455(2) 0.44852(17) 0.0211(7) Uani d . . . 1.0 . .
C C37 0.8166(3) -0.0539(2) 0.38122(18) 0.0216(7) Uani d . . . 1.0 . .
C C38 0.9161(3) -0.1021(2) 0.3686(2) 0.0288(8) Uani d . . . 1.0 . .
H H38 0.9731 -0.1281 0.4046 0.035 Uiso calc U . R 1.0 . .
C C39 0.9299(3) -0.1113(2) 0.3045(2) 0.0351(9) Uani d . . . 1.0 . .
H H39 0.9965 -0.1446 0.2964 0.042 Uiso calc U . R 1.0 . .
C C40 0.8466(3) -0.0720(2) 0.2500(2) 0.0344(9) Uani d . . . 1.0 . .
H H40 0.8572 -0.0796 0.2059 0.041 Uiso calc U . R 1.0 . .
C C41 0.7505(3) -0.0230(2) 0.26013(18) 0.0249(8) Uani d . . . 1.0 . .
C C42 0.7320(3) -0.0128(2) 0.32679(18) 0.0200(7) Uani d . . . 1.0 . .
C C43 0.8529(3) -0.0838(2) 0.57001(18) 0.0257(8) Uani d . . . 1.0 . .
H H43A 0.7958 -0.1069 0.5902 0.031 Uiso calc U . R 1.0 . .
H H43B 0.8284 -0.028 0.5666 0.031 Uiso calc U . R 1.0 . .
C C44 0.9544(3) -0.1305(2) 0.61776(19) 0.0298(8) Uani d . . . 1.0 . .
H H44 0.9826 -0.1846 0.6158 0.036 Uiso calc U . R 1.0 . .
C C45 1.0395(3) -0.0900(3) 0.5925(2) 0.0372(10) Uani d . . . 1.0 . .
H H45A 1.0535 -0.084 0.5427 0.056 Uiso calc U . R 1.0 . .
H H45B 1.1056 -0.1224 0.623 0.056 Uiso calc U . R 1.0 . .
H H45C 1.0138 -0.0375 0.5958 0.056 Uiso calc U . R 1.0 . .
C C46 0.9282(3) -0.1388(3) 0.6948(2) 0.0392(10) Uani d . . . 1.0 . .
H H46A 0.9037 -0.0862 0.6978 0.059 Uiso calc U . R 1.0 . .
H H46B 0.9925 -0.1725 0.7269 0.059 Uiso calc U . R 1.0 . .
H H46C 0.8718 -0.163 0.709 0.059 Uiso calc U . R 1.0 . .
C C47 0.6328(3) -0.0203(2) 0.17178(17) 0.0206(7) Uani d . . . 1.0 . .
C C48 0.5482(3) 0.03176(19) 0.11232(16) 0.0180(7) Uani d . . . 1.0 . .
C C49 0.4761(3) -0.0020(2) 0.09979(18) 0.0211(7) Uani d . . . 1.0 . .
H H49 0.4801 -0.0548 0.1291 0.025 Uiso calc U . R 1.0 . .
C C50 0.3999(3) 0.0431(2) 0.04434(18) 0.0201(7) Uani d . . . 1.0 . .
C C51 0.4002(3) 0.1205(2) -0.00091(17) 0.0186(7) Uani d . . . 1.0 . .
C C52 0.3302(3) 0.1680(2) -0.06260(18) 0.0224(7) Uani d . . . 1.0 . .
H H52 0.2813 0.1484 -0.0761 0.027 Uiso calc U . R 1.0 . .
C C53 0.3329(3) 0.2424(2) -0.10289(18) 0.0224(7) Uani d . . . 1.0 . .
H H53 0.2856 0.2741 -0.1444 0.027 Uiso calc U . R 1.0 . .
C C54 0.4043(3) 0.2726(2) -0.08404(17) 0.0203(7) Uani d . . . 1.0 . .
H H54 0.4033 0.3252 -0.1119 0.024 Uiso calc U . R 1.0 . .
C C55 0.4759(3) 0.22671(19) -0.02551(17) 0.0173(6) Uani d . . . 1.0 . .
C C56 0.4762(2) 0.14871(19) 0.01787(16) 0.0164(6) Uani d . . . 1.0 . .
C C57 0.3036(3) -0.0496(2) 0.0784(2) 0.0291(8) Uani d . . . 1.0 . .
H H57A 0.3065 -0.0505 0.1276 0.035 Uiso calc U . R 1.0 . .
H H57B 0.3596 -0.0976 0.0763 0.035 Uiso calc U . R 1.0 . .
C C58 0.1946(4) -0.0490(3) 0.0598(3) 0.0453(11) Uani d . . . 1.0 . .
H H58 0.1411 0.0027 0.0575 0.054 Uiso calc U . R 1.0 . .
C C59 0.1660(4) -0.1145(3) 0.1187(3) 0.0548(13) Uani d . . . 1.0 . .
H H59A 0.0972 -0.1158 0.1054 0.082 Uiso calc U . R 1.0 . .
H H59B 0.1606 -0.1047 0.1633 0.082 Uiso calc U . R 1.0 . .
H H59C 0.2215 -0.1655 0.1258 0.082 Uiso calc U . R 1.0 . .
C C60 0.1890(4) -0.0546(4) -0.0112(3) 0.0655(16) Uani d . . . 1.0 . .
H H60A 0.2088 -0.0116 -0.048 0.098 Uiso calc U . R 1.0 . .
H H60B 0.1159 -0.05 -0.0227 0.098 Uiso calc U . R 1.0 . .
H H60C 0.2385 -0.1058 -0.0098 0.098 Uiso calc U . R 1.0 . .
C C61 0.6145(3) 0.28486(19) -0.06222(16) 0.0174(6) Uani d . . . 1.0 . .
C C62 0.6852(3) 0.32630(19) -0.04820(16) 0.0171(6) Uani d . . . 1.0 . .
C C63 0.7794(3) 0.3188(2) -0.08499(17) 0.0187(7) Uani d . . . 1.0 . .
H H63 0.8017 0.2816 -0.1078 0.022 Uiso calc U . R 1.0 . .
C C64 0.8383(3) 0.3658(2) -0.08748(17) 0.0196(7) Uani d . . . 1.0 . .
C C65 0.8033(3) 0.42019(19) -0.05190(16) 0.0174(6) Uani d . . . 1.0 . .
C C66 0.8559(3) 0.4744(2) -0.05626(17) 0.0199(7) Uani d . . . 1.0 . .
H H66 0.9175 0.4751 -0.083 0.024 Uiso calc U . R 1.0 . .
C C67 0.8177(3) 0.5259(2) -0.02175(18) 0.0218(7) Uani d . . . 1.0 . .
H H67 0.852 0.5634 -0.0259 0.026 Uiso calc U . R 1.0 . .
C C68 0.7281(3) 0.5242(2) 0.02007(17) 0.0210(7) Uani d . . . 1.0 . .
H H68 0.7033 0.5602 0.0441 0.025 Uiso calc U . R 1.0 . .
C C69 0.6767(2) 0.47101(19) 0.02625(16) 0.0161(6) Uani d . . . 1.0 . .
C C70 0.7112(2) 0.41858(19) -0.01179(16) 0.0161(6) Uani d . . . 1.0 . .
C C71 0.9674(3) 0.3095(2) -0.15636(19) 0.0235(7) Uani d . . . 1.0 . .
H H71A 0.9103 0.315 -0.189 0.028 Uiso calc U . R 1.0 . .
H H71B 0.9894 0.2549 -0.1195 0.028 Uiso calc U . R 1.0 . .
C C72 1.0625(3) 0.3249(3) -0.1984(2) 0.0320(9) Uani d . . . 1.0 . .
H H72 1.114 0.3271 -0.1658 0.038 Uiso calc U . R 1.0 . .
C C73 1.1183(3) 0.2558(3) -0.2219(2) 0.0424(11) Uani d . . . 1.0 . .
H H73A 1.0688 0.2524 -0.2536 0.064 Uiso calc U . R 1.0 . .
H H73B 1.1408 0.2062 -0.1797 0.064 Uiso calc U . R 1.0 . .
H H73C 1.1812 0.2643 -0.2477 0.064 Uiso calc U . R 1.0 . .
C C74 1.0287(3) 0.4038(3) -0.2624(2) 0.0390(10) Uani d . . . 1.0 . .
H H74A 1.0924 0.4141 -0.2857 0.058 Uiso calc U . R 1.0 . .
H H74B 0.9896 0.4466 -0.2459 0.058 Uiso calc U . R 1.0 . .
H H74C 0.9825 0.4013 -0.2967 0.058 Uiso calc U . R 1.0 . .
C C75 0.5543(3) 0.49990(19) 0.11716(16) 0.0175(6) Uani d . . . 1.0 . .
C C76 0.4646(2) 0.47799(19) 0.16140(16) 0.0167(6) Uani d . . . 1.0 . .
C C77 0.4119(3) 0.52694(19) 0.19944(17) 0.0185(7) Uani d . . . 1.0 . .
H H77 0.4322 0.5708 0.1967 0.022 Uiso calc U . R 1.0 . .
C C78 0.3301(3) 0.50881(19) 0.24045(16) 0.0184(7) Uani d . . . 1.0 . .
C C79 0.3052(2) 0.44053(19) 0.24572(16) 0.0173(6) Uani d . . . 1.0 . .
C C80 0.2247(3) 0.4163(2) 0.28878(18) 0.0218(7) Uani d . . . 1.0 . .
H H80 0.1821 0.4476 0.3138 0.026 Uiso calc U . R 1.0 . .
C C81 0.2083(3) 0.3482(2) 0.29431(18) 0.0224(7) Uani d . . . 1.0 . .
H H81 0.1529 0.333 0.3222 0.027 Uiso calc U . R 1.0 . .
C C82 0.2723(3) 0.3000(2) 0.25918(18) 0.0212(7) Uani d . . . 1.0 . .
H H82 0.261 0.252 0.2644 0.025 Uiso calc U . R 1.0 . .
C C83 0.3507(3) 0.3217(2) 0.21755(16) 0.0180(7) Uani d . . . 1.0 . .
C C84 0.3675(2) 0.39409(19) 0.20738(16) 0.0158(6) Uani d . . . 1.0 . .
C C85 0.3031(3) 0.6136(2) 0.28319(18) 0.0206(7) Uani d . . . 1.0 . .
H H85A 0.3031 0.6535 0.2347 0.025 Uiso calc U . R 1.0 . .
H H85B 0.3764 0.5913 0.3062 0.025 Uiso calc U . R 1.0 . .
C C86 0.2255(3) 0.6523(2) 0.32749(19) 0.0237(7) Uani d . . . 1.0 . .
H H86 0.1523 0.6742 0.3032 0.028 Uiso calc U . R 1.0 . .
C C87 0.2558(3) 0.7213(2) 0.3297(2) 0.0361(9) Uani d . . . 1.0 . .
H H87A 0.2541 0.7594 0.2807 0.054 Uiso calc U . R 1.0 . .
H H87B 0.328 0.7012 0.3526 0.054 Uiso calc U . R 1.0 . .
H H87C 0.2047 0.7477 0.3573 0.054 Uiso calc U . R 1.0 . .
C C88 0.2224(3) 0.5939(2) 0.4029(2) 0.0354(9) Uani d . . . 1.0 . .
H H88A 0.2088 0.5479 0.4002 0.053 Uiso calc U . R 1.0 . .
H H88B 0.1652 0.6198 0.4276 0.053 Uiso calc U . R 1.0 . .
H H88C 0.2913 0.5762 0.4294 0.053 Uiso calc U . R 1.0 . .
C C89 0.6622(3) 0.5438(3) 0.3602(2) 0.0356(9) Uani d . . . 1.0 . .
H H89 0.6565 0.5992 0.3532 0.043 Uiso calc U . R 1.0 . .
C C90 1.1325(4) 0.3404(3) 0.4944(3) 0.0451(11) Uani d . . . 1.0 . .
H H90A 1.2081 0.3352 0.4815 0.054 Uiso calc U P R 0.758(16) A 1
H H90B 1.2081 0.3225 0.4812 0.054 Uiso calc U P R 0.242(16) A 2
C C91 0.8595(5) 0.1164(5) 0.1537(3) 0.0866(18) Uani d U . . 1.0 . .
H H91A 0.8022 0.0981 0.1433 0.104 Uiso calc U P R 0.702(4) B 3
H H91B 0.7883 0.1083 0.1617 0.104 Uiso calc U P R 0.298(4) B 4


_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
Cl5A C90 . 1.762(5) ?
Cl6A C90 . 1.722(5) ?
Cl5B C90 . 1.55(2) ?
Cl6B C90 . 1.898(14) ?
Cl7A C91 . 1.744(6) ?
Cl8A C91 . 1.692(8) ?
Cl9A C91 . 1.837(8) ?
Cl7B C91 . 1.549(12) ?
Cl8B C91 . 2.07(2) ?
Cl9B C91 . 1.528(10) ?
Cl1 C89 . 1.767(4) ?
Cl2 C89 . 1.755(4) ?
Cl3 C89 . 1.750(4) ?
Cl4 C90 . 1.737(5) ?
O1 C1 . 1.229(4) ?
O2 C4 . 1.370(4) ?
O2 C9 . 1.437(4) ?
O3 C6 . 1.384(4) ?
O3 C10 . 1.413(5) ?
O4 C13 . 1.354(4) ?
O4 C20 . 1.447(4) ?
O5 C33 . 1.219(4) ?
O6 C26 . 1.369(4) ?
O6 C31 . 1.428(4) ?
O7 C28 . 1.372(4) ?
O7 C32 . 1.438(5) ?
O8 C36 . 1.350(4) ?
O8 C43 . 1.445(4) ?
O9 C47 . 1.223(4) ?
O10 C50 . 1.349(4) ?
O10 C57 . 1.449(4) ?
O11 C61 . 1.226(4) ?
O12 C64 . 1.355(4) ?
O12 C71 . 1.438(4) ?
O13 C75 . 1.220(4) ?
O14 C78 . 1.351(4) ?
O14 C85 . 1.447(4) ?
N1 C1 . 1.351(4) ?
N1 C83 . 1.430(4) ?
N1 C2 . 1.476(4) ?
N2 C11 . 1.306(4) ?
N2 C19 . 1.374(4) ?
N3 C33 . 1.371(4) ?
N3 C18 . 1.429(4) ?
N3 C24 . 1.485(4) ?
N4 C34 . 1.324(4) ?
N4 C42 . 1.367(4) ?
N5 C47 . 1.355(4) ?
N5 C41 . 1.417(4) ?
N5 H5A . 0.88 ?
N6 C48 . 1.322(4) ?
N6 C56 . 1.365(4) ?
N7 C61 . 1.349(4) ?
N7 C55 . 1.423(4) ?
N7 H7 . 0.88 ?
N8 C62 . 1.322(4) ?
N8 C70 . 1.377(4) ?
N9 C75 . 1.357(4) ?
N9 C69 . 1.411(4) ?
N9 H9 . 0.88 ?
N10 C76 . 1.313(4) ?
N10 C84 . 1.366(4) ?
C1 C11 . 1.511(4) ?
C2 C3 . 1.514(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C8 . 1.382(5) ?
C3 C4 . 1.409(4) ?
C4 C5 . 1.379(5) ?
C5 C6 . 1.390(5) ?
C5 H5 . 0.95 ?
C6 C7 . 1.378(5) ?
C7 C8 . 1.405(5) ?
C7 H7A . 0.95 ?
C8 H8 . 0.95 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.419(4) ?
C12 C13 . 1.366(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.438(4) ?
C14 C19 . 1.409(4) ?
C14 C15 . 1.413(4) ?
C15 C16 . 1.376(5) ?
C15 H15 . 0.95 ?
C16 C17 . 1.404(5) ?
C16 H16 . 0.95 ?
C17 C18 . 1.376(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.427(4) ?
C20 C21 . 1.514(5) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C23 . 1.514(5) ?
C21 C22 . 1.529(5) ?
C21 H21 . 1.0 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C25 . 1.507(4) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C30 . 1.387(5) ?
C25 C26 . 1.394(5) ?
C26 C27 . 1.387(5) ?
C27 C28 . 1.399(5) ?
C27 H27 . 0.95 ?
C28 C29 . 1.379(5) ?
C29 C30 . 1.392(5) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 C34 . 1.513(4) ?
C34 C35 . 1.410(5) ?
C35 C36 . 1.361(5) ?
C35 H35 . 0.95 ?
C36 C37 . 1.427(4) ?
C37 C38 . 1.412(5) ?
C37 C42 . 1.420(5) ?
C38 C39 . 1.362(5) ?
C38 H38 . 0.95 ?
C39 C40 . 1.410(5) ?
C39 H39 . 0.95 ?
C40 C41 . 1.368(5) ?
C40 H40 . 0.95 ?
C41 C42 . 1.424(4) ?
C43 C44 . 1.509(5) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 C46 . 1.528(5) ?
C44 C45 . 1.531(6) ?
C44 H44 . 1.0 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 C48 . 1.495(5) ?
C48 C49 . 1.403(5) ?
C49 C50 . 1.367(5) ?
C49 H49 . 0.95 ?
C50 C51 . 1.426(5) ?
C51 C52 . 1.410(5) ?
C51 C56 . 1.422(4) ?
C52 C53 . 1.365(5) ?
C52 H52 . 0.95 ?
C53 C54 . 1.400(5) ?
C53 H53 . 0.95 ?
C54 C55 . 1.374(5) ?
C54 H54 . 0.95 ?
C55 C56 . 1.424(5) ?
C57 C58 . 1.512(6) ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 C60 . 1.486(7) ?
C58 C59 . 1.508(7) ?
C58 H58 . 1.0 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 C62 . 1.515(4) ?
C62 C63 . 1.404(4) ?
C63 C64 . 1.363(5) ?
C63 H63 . 0.95 ?
C64 C65 . 1.424(4) ?
C65 C66 . 1.409(5) ?
C65 C70 . 1.422(4) ?
C66 C67 . 1.365(5) ?
C66 H66 . 0.95 ?
C67 C68 . 1.412(5) ?
C67 H67 . 0.95 ?
C68 C69 . 1.373(5) ?
C68 H68 . 0.95 ?
C69 C70 . 1.431(4) ?
C71 C72 . 1.520(5) ?
C71 H71A . 0.99 ?
C71 H71B . 0.99 ?
C72 C73 . 1.524(5) ?
C72 C74 . 1.526(6) ?
C72 H72 . 1.0 ?
C73 H73A . 0.98 ?
C73 H73B . 0.98 ?
C73 H73C . 0.98 ?
C74 H74A . 0.98 ?
C74 H74B . 0.98 ?
C74 H74C . 0.98 ?
C75 C76 . 1.514(4) ?
C76 C77 . 1.416(4) ?
C77 C78 . 1.376(5) ?
C77 H77 . 0.95 ?
C78 C79 . 1.423(5) ?
C79 C80 . 1.419(5) ?
C79 C84 . 1.424(4) ?
C80 C81 . 1.362(5) ?
C80 H80 . 0.95 ?
C81 C82 . 1.407(5) ?
C81 H81 . 0.95 ?
C82 C83 . 1.366(5) ?
C82 H82 . 0.95 ?
C83 C84 . 1.420(5) ?
C85 C86 . 1.512(4) ?
C85 H85A . 0.99 ?
C85 H85B . 0.99 ?
C86 C88 . 1.521(5) ?
C86 C87 . 1.526(5) ?
C86 H86 . 1.0 ?
C87 H87A . 0.98 ?
C87 H87B . 0.98 ?
C87 H87C . 0.98 ?
C88 H88A . 0.98 ?
C88 H88B . 0.98 ?
C88 H88C . 0.98 ?
C89 H89 . 1.0 ?
C90 H90A . 1.0 ?
C90 H90B . 1.0 ?
C91 H91A . 1.0 ?
C91 H91B . 1.0 ?

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
C4 O2 C9 . . 116.8(3) ?
C6 O3 C10 . . 117.2(3) ?
C13 O4 C20 . . 116.9(2) ?
C26 O6 C31 . . 116.9(3) ?
C28 O7 C32 . . 117.6(3) ?
C36 O8 C43 . . 117.0(3) ?
C50 O10 C57 . . 118.1(3) ?
C64 O12 C71 . . 116.3(3) ?
C78 O14 C85 . . 117.7(2) ?
C1 N1 C83 . . 122.8(3) ?
C1 N1 C2 . . 120.0(2) ?
C83 N1 C2 . . 116.6(3) ?
C11 N2 C19 . . 116.3(3) ?
C33 N3 C18 . . 120.6(3) ?
C33 N3 C24 . . 116.2(3) ?
C18 N3 C24 . . 118.1(3) ?
C34 N4 C42 . . 116.1(3) ?
C47 N5 C41 . . 121.9(3) ?
C47 N5 H5A . . 119.0 ?
C41 N5 H5A . . 119.0 ?
C48 N6 C56 . . 116.3(3) ?
C61 N7 C55 . . 119.4(3) ?
C61 N7 H7 . . 120.3 ?
C55 N7 H7 . . 120.3 ?
C62 N8 C70 . . 116.0(3) ?
C75 N9 C69 . . 126.0(3) ?
C75 N9 H9 . . 117.0 ?
C69 N9 H9 . . 117.0 ?
C76 N10 C84 . . 116.9(3) ?
O1 C1 N1 . . 123.5(3) ?
O1 C1 C11 . . 118.5(3) ?
N1 C1 C11 . . 117.7(3) ?
N1 C2 C3 . . 113.2(3) ?
N1 C2 H2A . . 108.9 ?
C3 C2 H2A . . 108.9 ?
N1 C2 H2B . . 108.9 ?
C3 C2 H2B . . 108.9 ?
H2A C2 H2B . . 107.7 ?
C8 C3 C4 . . 118.2(3) ?
C8 C3 C2 . . 123.7(3) ?
C4 C3 C2 . . 118.1(3) ?
O2 C4 C5 . . 124.9(3) ?
O2 C4 C3 . . 114.4(3) ?
C5 C4 C3 . . 120.6(3) ?
C4 C5 C6 . . 119.8(3) ?
C4 C5 H5 . . 120.1 ?
C6 C5 H5 . . 120.1 ?
C7 C6 O3 . . 124.2(3) ?
C7 C6 C5 . . 121.1(3) ?
O3 C6 C5 . . 114.6(3) ?
C6 C7 C8 . . 118.3(3) ?
C6 C7 H7A . . 120.8 ?
C8 C7 H7A . . 120.8 ?
C3 C8 C7 . . 121.9(3) ?
C3 C8 H8 . . 119.1 ?
C7 C8 H8 . . 119.1 ?
O2 C9 H9A . . 109.5 ?
O2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O3 C10 H10A . . 109.5 ?
O3 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
O3 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N2 C11 C12 . . 125.7(3) ?
N2 C11 C1 . . 116.0(3) ?
C12 C11 C1 . . 118.0(3) ?
C13 C12 C11 . . 118.1(3) ?
C13 C12 H12 . . 120.9 ?
C11 C12 H12 . . 120.9 ?
O4 C13 C12 . . 125.3(3) ?
O4 C13 C14 . . 115.7(3) ?
C12 C13 C14 . . 119.0(3) ?
C19 C14 C15 . . 120.1(3) ?
C19 C14 C13 . . 117.2(3) ?
C15 C14 C13 . . 122.7(3) ?
C16 C15 C14 . . 119.4(3) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
C15 C16 C17 . . 120.9(3) ?
C15 C16 H16 . . 119.6 ?
C17 C16 H16 . . 119.6 ?
C18 C17 C16 . . 120.8(3) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C17 C18 C19 . . 119.4(3) ?
C17 C18 N3 . . 121.3(3) ?
C19 C18 N3 . . 119.3(3) ?
N2 C19 C14 . . 123.5(3) ?
N2 C19 C18 . . 117.3(3) ?
C14 C19 C18 . . 119.2(3) ?
O4 C20 C21 . . 108.1(3) ?
O4 C20 H20A . . 110.1 ?
C21 C20 H20A . . 110.1 ?
O4 C20 H20B . . 110.1 ?
C21 C20 H20B . . 110.1 ?
H20A C20 H20B . . 108.4 ?
C20 C21 C23 . . 111.2(3) ?
C20 C21 C22 . . 109.3(3) ?
C23 C21 C22 . . 111.4(3) ?
C20 C21 H21 . . 108.3 ?
C23 C21 H21 . . 108.3 ?
C22 C21 H21 . . 108.3 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N3 C24 C25 . . 111.0(3) ?
N3 C24 H24A . . 109.4 ?
C25 C24 H24A . . 109.4 ?
N3 C24 H24B . . 109.4 ?
C25 C24 H24B . . 109.4 ?
H24A C24 H24B . . 108.0 ?
C30 C25 C26 . . 117.9(3) ?
C30 C25 C24 . . 121.3(3) ?
C26 C25 C24 . . 120.5(3) ?
O6 C26 C27 . . 123.4(3) ?
O6 C26 C25 . . 115.4(3) ?
C27 C26 C25 . . 121.3(3) ?
C26 C27 C28 . . 119.0(3) ?
C26 C27 H27 . . 120.5 ?
C28 C27 H27 . . 120.5 ?
O7 C28 C29 . . 124.9(3) ?
O7 C28 C27 . . 114.0(3) ?
C29 C28 C27 . . 121.1(3) ?
C28 C29 C30 . . 118.3(3) ?
C28 C29 H29 . . 120.8 ?
C30 C29 H29 . . 120.8 ?
C25 C30 C29 . . 122.3(3) ?
C25 C30 H30 . . 118.8 ?
C29 C30 H30 . . 118.8 ?
O6 C31 H31A . . 109.5 ?
O6 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
O6 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
O7 C32 H32A . . 109.5 ?
O7 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
O7 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
O5 C33 N3 . . 123.7(3) ?
O5 C33 C34 . . 120.8(3) ?
N3 C33 C34 . . 115.0(3) ?
N4 C34 C35 . . 124.6(3) ?
N4 C34 C33 . . 116.8(3) ?
C35 C34 C33 . . 118.3(3) ?
C36 C35 C34 . . 119.3(3) ?
C36 C35 H35 . . 120.3 ?
C34 C35 H35 . . 120.3 ?
O8 C36 C35 . . 125.5(3) ?
O8 C36 C37 . . 115.4(3) ?
C35 C36 C37 . . 119.2(3) ?
C38 C37 C42 . . 120.5(3) ?
C38 C37 C36 . . 122.9(3) ?
C42 C37 C36 . . 116.6(3) ?
C39 C38 C37 . . 119.7(3) ?
C39 C38 H38 . . 120.1 ?
C37 C38 H38 . . 120.1 ?
C38 C39 C40 . . 120.7(3) ?
C38 C39 H39 . . 119.6 ?
C40 C39 H39 . . 119.6 ?
C41 C40 C39 . . 120.7(3) ?
C41 C40 H40 . . 119.7 ?
C39 C40 H40 . . 119.7 ?
C40 C41 N5 . . 120.1(3) ?
C40 C41 C42 . . 120.4(3) ?
N5 C41 C42 . . 119.5(3) ?
N4 C42 C37 . . 124.1(3) ?
N4 C42 C41 . . 117.9(3) ?
C37 C42 C41 . . 117.9(3) ?
O8 C43 C44 . . 108.3(3) ?
O8 C43 H43A . . 110.0 ?
C44 C43 H43A . . 110.0 ?
O8 C43 H43B . . 110.0 ?
C44 C43 H43B . . 110.0 ?
H43A C43 H43B . . 108.4 ?
C43 C44 C46 . . 108.7(3) ?
C43 C44 C45 . . 110.9(3) ?
C46 C44 C45 . . 111.0(3) ?
C43 C44 H44 . . 108.7 ?
C46 C44 H44 . . 108.7 ?
C45 C44 H44 . . 108.7 ?
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 ?
C44 C46 H46A . . 109.5 ?
C44 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C44 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
O9 C47 N5 . . 123.7(3) ?
O9 C47 C48 . . 120.9(3) ?
N5 C47 C48 . . 115.3(3) ?
N6 C48 C49 . . 125.7(3) ?
N6 C48 C47 . . 117.6(3) ?
C49 C48 C47 . . 116.7(3) ?
C50 C49 C48 . . 118.3(3) ?
C50 C49 H49 . . 120.9 ?
C48 C49 H49 . . 120.9 ?
O10 C50 C49 . . 125.7(3) ?
O10 C50 C51 . . 115.1(3) ?
C49 C50 C51 . . 119.2(3) ?
C52 C51 C56 . . 120.1(3) ?
C52 C51 C50 . . 122.7(3) ?
C56 C51 C50 . . 117.2(3) ?
C53 C52 C51 . . 119.9(3) ?
C53 C52 H52 . . 120.1 ?
C51 C52 H52 . . 120.1 ?
C52 C53 C54 . . 121.1(3) ?
C52 C53 H53 . . 119.4 ?
C54 C53 H53 . . 119.4 ?
C55 C54 C53 . . 120.3(3) ?
C55 C54 H54 . . 119.8 ?
C53 C54 H54 . . 119.8 ?
C54 C55 N7 . . 119.3(3) ?
C54 C55 C56 . . 120.4(3) ?
N7 C55 C56 . . 120.3(3) ?
N6 C56 C51 . . 123.2(3) ?
N6 C56 C55 . . 118.7(3) ?
C51 C56 C55 . . 118.1(3) ?
O10 C57 C58 . . 108.5(3) ?
O10 C57 H57A . . 110.0 ?
C58 C57 H57A . . 110.0 ?
O10 C57 H57B . . 110.0 ?
C58 C57 H57B . . 110.0 ?
H57A C57 H57B . . 108.4 ?
C60 C58 C59 . . 111.8(4) ?
C60 C58 C57 . . 112.1(4) ?
C59 C58 C57 . . 109.6(4) ?
C60 C58 H58 . . 107.7 ?
C59 C58 H58 . . 107.7 ?
C57 C58 H58 . . 107.7 ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C58 C60 H60A . . 109.5 ?
C58 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C58 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
O11 C61 N7 . . 123.7(3) ?
O11 C61 C62 . . 117.6(3) ?
N7 C61 C62 . . 118.7(3) ?
N8 C62 C63 . . 125.3(3) ?
N8 C62 C61 . . 120.2(3) ?
C63 C62 C61 . . 114.1(3) ?
C64 C63 C62 . . 118.9(3) ?
C64 C63 H63 . . 120.5 ?
C62 C63 H63 . . 120.5 ?
O12 C64 C63 . . 125.1(3) ?
O12 C64 C65 . . 115.8(3) ?
C63 C64 C65 . . 119.1(3) ?
C66 C65 C70 . . 120.6(3) ?
C66 C65 C64 . . 122.2(3) ?
C70 C65 C64 . . 117.2(3) ?
C67 C66 C65 . . 119.6(3) ?
C67 C66 H66 . . 120.2 ?
C65 C66 H66 . . 120.2 ?
C66 C67 C68 . . 121.1(3) ?
C66 C67 H67 . . 119.4 ?
C68 C67 H67 . . 119.4 ?
C69 C68 C67 . . 120.4(3) ?
C69 C68 H68 . . 119.8 ?
C67 C68 H68 . . 119.8 ?
C68 C69 N9 . . 123.1(3) ?
C68 C69 C70 . . 120.2(3) ?
N9 C69 C70 . . 116.7(3) ?
N8 C70 C65 . . 123.2(3) ?
N8 C70 C69 . . 118.7(3) ?
C65 C70 C69 . . 118.0(3) ?
O12 C71 C72 . . 108.0(3) ?
O12 C71 H71A . . 110.1 ?
C72 C71 H71A . . 110.1 ?
O12 C71 H71B . . 110.1 ?
C72 C71 H71B . . 110.1 ?
H71A C71 H71B . . 108.4 ?
C71 C72 C73 . . 108.9(3) ?
C71 C72 C74 . . 111.6(3) ?
C73 C72 C74 . . 111.3(3) ?
C71 C72 H72 . . 108.3 ?
C73 C72 H72 . . 108.3 ?
C74 C72 H72 . . 108.3 ?
C72 C73 H73A . . 109.5 ?
C72 C73 H73B . . 109.5 ?
H73A C73 H73B . . 109.5 ?
C72 C73 H73C . . 109.5 ?
H73A C73 H73C . . 109.5 ?
H73B C73 H73C . . 109.5 ?
C72 C74 H74A . . 109.5 ?
C72 C74 H74B . . 109.5 ?
H74A C74 H74B . . 109.5 ?
C72 C74 H74C . . 109.5 ?
H74A C74 H74C . . 109.5 ?
H74B C74 H74C . . 109.5 ?
O13 C75 N9 . . 124.8(3) ?
O13 C75 C76 . . 119.4(3) ?
N9 C75 C76 . . 115.8(3) ?
N10 C76 C77 . . 125.5(3) ?
N10 C76 C75 . . 118.5(3) ?
C77 C76 C75 . . 116.0(3) ?
C78 C77 C76 . . 117.7(3) ?
C78 C77 H77 . . 121.1 ?
C76 C77 H77 . . 121.1 ?
O14 C78 C77 . . 124.7(3) ?
O14 C78 C79 . . 115.9(3) ?
C77 C78 C79 . . 119.5(3) ?
C80 C79 C78 . . 122.9(3) ?
C80 C79 C84 . . 119.8(3) ?
C78 C79 C84 . . 117.3(3) ?
C81 C80 C79 . . 120.0(3) ?
C81 C80 H80 . . 120.0 ?
C79 C80 H80 . . 120.0 ?
C80 C81 C82 . . 120.8(3) ?
C80 C81 H81 . . 119.6 ?
C82 C81 H81 . . 119.6 ?
C83 C82 C81 . . 120.4(3) ?
C83 C82 H82 . . 119.8 ?
C81 C82 H82 . . 119.8 ?
C82 C83 C84 . . 120.9(3) ?
C82 C83 N1 . . 120.7(3) ?
C84 C83 N1 . . 118.3(3) ?
N10 C84 C83 . . 119.2(3) ?
N10 C84 C79 . . 122.9(3) ?
C83 C84 C79 . . 118.0(3) ?
O14 C85 C86 . . 108.5(3) ?
O14 C85 H85A . . 110.0 ?
C86 C85 H85A . . 110.0 ?
O14 C85 H85B . . 110.0 ?
C86 C85 H85B . . 110.0 ?
H85A C85 H85B . . 108.4 ?
C85 C86 C88 . . 112.4(3) ?
C85 C86 C87 . . 108.8(3) ?
C88 C86 C87 . . 110.8(3) ?
C85 C86 H86 . . 108.2 ?
C88 C86 H86 . . 108.2 ?
C87 C86 H86 . . 108.2 ?
C86 C87 H87A . . 109.5 ?
C86 C87 H87B . . 109.5 ?
H87A C87 H87B . . 109.5 ?
C86 C87 H87C . . 109.5 ?
H87A C87 H87C . . 109.5 ?
H87B C87 H87C . . 109.5 ?
C86 C88 H88A . . 109.5 ?
C86 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
C86 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
Cl3 C89 Cl2 . . 111.2(2) ?
Cl3 C89 Cl1 . . 110.1(2) ?
Cl2 C89 Cl1 . . 110.8(2) ?
Cl3 C89 H89 . . 108.2 ?
Cl2 C89 H89 . . 108.2 ?
Cl1 C89 H89 . . 108.2 ?
Cl5B C90 Cl4 . . 102.8(9) ?
Cl6A C90 Cl4 . . 109.9(3) ?
Cl6A C90 Cl5A . . 113.3(3) ?
Cl4 C90 Cl5A . . 111.5(3) ?
Cl5B C90 Cl6B . . 108.4(10) ?
Cl4 C90 Cl6B . . 112.6(4) ?
Cl6A C90 H90A . . 107.3 ?
Cl4 C90 H90A . . 107.3 ?
Cl5A C90 H90A . . 107.3 ?
Cl5B C90 H90B . . 110.9 ?
Cl4 C90 H90B . . 110.9 ?
Cl6B C90 H90B . . 110.9 ?
Cl9B C91 Cl7B . . 126.7(9) ?
Cl8A C91 Cl7A . . 113.2(4) ?
Cl8A C91 Cl9A . . 111.4(3) ?
Cl7A C91 Cl9A . . 105.1(4) ?
Cl9B C91 Cl8B . . 106.4(9) ?
Cl7B C91 Cl8B . . 105.4(10) ?
Cl8A C91 H91A . . 109.0 ?
Cl7A C91 H91A . . 109.0 ?
Cl9A C91 H91A . . 109.0 ?
Cl9B C91 H91B . . 105.6 ?
Cl7B C91 H91B . . 105.6 ?
Cl8B C91 H91B . . 105.6 ?



