# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_cnmsb1
_database_code_depnum_ccdc_archive 'CCDC 1557588'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        IPr*CuOH
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H65 Cu N2 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1065.81

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   12.7160(14)
_cell_length_b                   18.419(2)
_cell_length_c                   24.254(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.238(3)
_cell_angle_gamma                90
_cell_volume                     5676.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9447
_cell_measurement_theta_min      2.2095
_cell_measurement_theta_max      26.6976
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248

_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_vrf_PLAT971_cnmsb1              
;
PROBLEM: Check Calcd Residual Density  0.91A From     Cu1       3.64 eA-3  
RESPONSE: Proper absorption correction was applied, no evidence for twinning
was found, and the assignment of the metal as Cu is clear.
;


_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            91459
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         24.43
_diffrn_reflns_theta_full        24.43
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             9141
_reflns_number_gt                7300
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1871
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         9141
_refine_ls_number_parameters     709
_refine_ls_number_restraints     71
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0843P)²+19.3972P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_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         3.750
_refine_diff_density_min         -1.552
_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'
Cu Cu 0.3201 1.2651 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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
Cu Cu1 0.89704(4) 0.24674(3) 0.24843(2) 0.02623(17) Uani d . . . 1 . .
N N1 0.8299(2) 0.09514(16) 0.24623(12) 0.0157(6) Uani d . . . 1 . .
N N2 0.6988(2) 0.16743(15) 0.24442(11) 0.0148(6) Uani d . . . 1 . .
O O1 0.9866(3) 0.32329(18) 0.24487(19) 0.0547(10) Uani d . . D 1 . .
O O2 0.2910(3) 0.1375(2) 0.22574(15) 0.0558(9) Uani d U . . 1 . .
C C1 0.8063(3) 0.1671(2) 0.24778(14) 0.0169(8) Uani d . . . 1 . .
C C2 0.6583(3) 0.0979(2) 0.24069(14) 0.0186(8) Uani d . . . 1 . .
H H2 0.5861 0.0848 0.2378 0.022 Uiso calc U . R 1 . .
C C3 0.7408(3) 0.0527(2) 0.24201(14) 0.0198(8) Uani d . . . 1 . .
H H3 0.7383 0.0012 0.2404 0.024 Uiso calc U . R 1 . .
C C5 0.9356(3) 0.06693(19) 0.25001(15) 0.0178(8) Uani d . . . 1 . .
C C6 0.9854(3) 0.0514(2) 0.20162(15) 0.0208(8) Uani d . . . 1 . .
C C7 1.0853(3) 0.0209(2) 0.20606(15) 0.0242(9) Uani d . . . 1 . .
H H7 1.1212 0.0102 0.1734 0.029 Uiso calc U . R 1 . .
C C8 1.1340(3) 0.0058(2) 0.25727(16) 0.0246(9) Uani d . . . 1 . .
C C9 1.0821(3) 0.0246(2) 0.30449(15) 0.0218(8) Uani d . . . 1 . .
H H9 1.1162 0.0166 0.3395 0.026 Uiso calc U . R 1 . .
C C10 0.9817(3) 0.05464(19) 0.30208(14) 0.0179(8) Uani d . . . 1 . .
C C11 1.2391(3) -0.0317(3) 0.26088(17) 0.0341(10) Uani d . . . 1 . .
H H11A 1.2299 -0.0832 0.2516 0.051 Uiso calc U . R 1 . .
H H11B 1.2695 -0.0272 0.2985 0.051 Uiso calc U . R 1 . .
H H11C 1.2863 -0.0092 0.2349 0.051 Uiso calc U . R 1 . .
C C12 0.9206(3) 0.0702(2) 0.35313(14) 0.0195(8) Uani d . . . 1 . .
H H12 0.8698 0.1098 0.3427 0.023 Uiso calc U . R 1 . .
C C13 0.8540(3) 0.0050(2) 0.36868(14) 0.0219(8) Uani d . . . 1 . .
C C14 0.8763(4) -0.0654(2) 0.35255(16) 0.0295(10) Uani d . . . 1 . .
H H14 0.9379 -0.0748 0.3328 0.035 Uiso calc U . R 1 . .
C C15 0.8098(4) -0.1223(3) 0.36501(18) 0.0404(12) Uani d . . . 1 . .
H H15 0.8263 -0.1702 0.3537 0.048 Uiso calc U . R 1 . .
C C16 0.7208(4) -0.1101(3) 0.39331(19) 0.0428(13) Uani d . . . 1 . .
H H16 0.6753 -0.1493 0.4014 0.051 Uiso calc U . R 1 . .
C C17 0.6972(4) -0.0407(3) 0.41018(19) 0.0417(12) Uani d . . . 1 . .
H H17 0.6356 -0.0321 0.4301 0.05 Uiso calc U . R 1 . .
C C18 0.7636(3) 0.0167(2) 0.39799(16) 0.0299(10) Uani d . . . 1 . .
H H18 0.747 0.0644 0.4098 0.036 Uiso calc U . R 1 . .
C C19 0.9917(3) 0.1008(2) 0.39971(15) 0.0191(8) Uani d . . . 1 . .
C C20 1.0306(3) 0.0597(2) 0.44371(16) 0.0238(9) Uani d . . . 1 . .
H H20 1.0114 0.01 0.4463 0.029 Uiso calc U . R 1 . .
C C21 1.0970(3) 0.0899(2) 0.48409(17) 0.0295(10) Uani d . . . 1 . .
H H21 1.1225 0.0612 0.5143 0.035 Uiso calc U . R 1 . .
C C22 1.1259(3) 0.1616(2) 0.48030(18) 0.0328(10) Uani d . . . 1 . .
H H22 1.1729 0.1822 0.5074 0.039 Uiso calc U . R 1 . .
C C23 1.0866(4) 0.2034(2) 0.43721(19) 0.0378(11) Uani d . . . 1 . .
H H23 1.1056 0.2532 0.435 0.045 Uiso calc U . R 1 . .
C C24 1.0199(4) 0.1737(2) 0.39732(17) 0.0316(10) Uani d . . . 1 . .
H H24 0.9929 0.2032 0.3679 0.038 Uiso calc U . R 1 . .
C C25 0.9281(3) 0.0656(2) 0.14621(15) 0.0238(9) Uani d . . . 1 . .
H H25 0.8816 0.1085 0.1523 0.029 Uiso calc U . R 1 . .
C C26 0.8544(3) 0.0038(2) 0.12928(15) 0.0251(9) Uani d . . . 1 . .
C C27 0.8751(4) -0.0679(2) 0.14358(17) 0.0328(10) Uani d . . . 1 . .
H H27 0.9386 -0.0799 0.1635 0.039 Uiso calc U . R 1 . .
C C28 0.8037(4) -0.1219(3) 0.12889(19) 0.0428(12) Uani d . . . 1 . .
H H28 0.8193 -0.171 0.1382 0.051 Uiso calc U . R 1 . .
C C29 0.7099(4) -0.1052(3) 0.1008(2) 0.0502(14) Uani d . . . 1 . .
H H29 0.6605 -0.1424 0.0914 0.06 Uiso calc U . R 1 . .
C C30 0.6892(4) -0.0345(3) 0.08664(19) 0.0456(13) Uani d . . . 1 . .
H H30 0.6253 -0.0226 0.0671 0.055 Uiso calc U . R 1 . .
C C31 0.7606(3) 0.0196(3) 0.10055(17) 0.0355(11) Uani d . . . 1 . .
H H31 0.7452 0.0683 0.0903 0.043 Uiso calc U . R 1 . .
C C32 1.0036(3) 0.0892(2) 0.10276(15) 0.0242(9) Uani d . . . 1 . .
C C33 1.0444(3) 0.0424(2) 0.06450(16) 0.0253(9) Uani d . . . 1 . .
H H33 1.0217 -0.0068 0.0632 0.03 Uiso calc U . R 1 . .
C C34 1.1183(3) 0.0665(3) 0.02802(16) 0.0321(10) Uani d . . . 1 . .
H H34 1.1466 0.0336 0.0024 0.038 Uiso calc U . R 1 . .
C C35 1.1506(4) 0.1372(3) 0.02872(18) 0.0434(12) Uani d . . . 1 . .
H H35 1.2023 0.1534 0.0043 0.052 Uiso calc U . R 1 . .
C C36 1.1066(5) 0.1850(3) 0.0658(2) 0.0576(16) Uani d . . . 1 . .
H H36 1.1267 0.2346 0.0659 0.069 Uiso calc U . R 1 . .
C C37 1.0341(4) 0.1608(2) 0.10233(18) 0.0408(12) Uani d . . . 1 . .
H H37 1.0048 0.194 0.1275 0.049 Uiso calc U . R 1 . .
C C38 0.6361(3) 0.23163(19) 0.24823(14) 0.0151(7) Uani d . . . 1 . .
C C39 0.6069(3) 0.25457(19) 0.30039(15) 0.0172(8) Uani d . . . 1 . .
C C40 0.5421(3) 0.3151(2) 0.30249(15) 0.0237(9) Uani d . . . 1 . .
H H40 0.52 0.3314 0.3373 0.028 Uiso calc U . R 1 . .
C C41 0.5085(3) 0.3522(2) 0.25565(17) 0.0291(10) Uani d . . . 1 . .
C C42 0.5409(3) 0.3283(2) 0.20459(16) 0.0258(9) Uani d . . . 1 . .
H H42 0.5187 0.3541 0.1722 0.031 Uiso calc U . R 1 . .
C C43 0.6041(3) 0.2683(2) 0.19991(14) 0.0182(8) Uani d . . . 1 . .
C C44 0.4402(5) 0.4190(3) 0.2596(2) 0.0548(16) Uani d . . . 1 . .
H H44A 0.3817 0.4088 0.2836 0.082 Uiso calc U . R 1 . .
H H44B 0.4123 0.4322 0.2227 0.082 Uiso calc U . R 1 . .
H H44C 0.4822 0.4592 0.2751 0.082 Uiso calc U . R 1 . .
C C45 0.6456(3) 0.2161(2) 0.35312(14) 0.0181(8) Uani d . . . 1 . .
H H45 0.6862 0.1728 0.341 0.022 Uiso calc U . R 1 . .
C C46 0.5547(3) 0.1864(2) 0.38549(15) 0.0211(8) Uani d . . . 1 . .
C C47 0.5227(3) 0.1149(2) 0.37710(17) 0.0288(9) Uani d . . . 1 . .
H H47 0.5577 0.0857 0.3513 0.035 Uiso calc U . R 1 . .
C C48 0.4401(4) 0.0856(3) 0.4059(2) 0.0411(12) Uani d . . . 1 . .
H H48 0.4194 0.0365 0.4001 0.049 Uiso calc U . R 1 . .
C C49 0.3889(4) 0.1281(3) 0.4430(2) 0.0458(13) Uani d . . . 1 . .
H H49 0.3321 0.1085 0.4624 0.055 Uiso calc U . R 1 . .
C C50 0.4196(3) 0.1990(3) 0.45206(18) 0.0383(11) Uani d . . . 1 . .
H H50 0.3837 0.228 0.4777 0.046 Uiso calc U . R 1 . .
C C51 0.5028(3) 0.2282(2) 0.42392(16) 0.0269(9) Uani d . . . 1 . .
H H51 0.5244 0.2768 0.4309 0.032 Uiso calc U . R 1 . .
C C52 0.7223(3) 0.2615(2) 0.38877(15) 0.0208(8) Uani d . . . 1 . .
C C53 0.7691(5) 0.3231(3) 0.3704(2) 0.067(2) Uani d . . . 1 . .
H H53 0.7516 0.3403 0.3343 0.08 Uiso calc U . R 1 . .
C C54 0.8411(7) 0.3610(4) 0.4032(3) 0.097(3) Uani d . . . 1 . .
H H54 0.8724 0.4037 0.3893 0.116 Uiso calc U . R 1 . .
C C55 0.8685(4) 0.3380(3) 0.4557(2) 0.0549(15) Uani d . . . 1 . .
H H55 0.9155 0.3656 0.4788 0.066 Uiso calc U . R 1 . .
C C56 0.8268(3) 0.2753(2) 0.47366(16) 0.0297(10) Uani d . . . 1 . .
H H56 0.8472 0.2571 0.5092 0.036 Uiso calc U . R 1 . .
C C57 0.7547(3) 0.2372(2) 0.44072(16) 0.0264(9) Uani d . . . 1 . .
H H57 0.7265 0.1932 0.4541 0.032 Uiso calc U . R 1 . .
C C58 0.6397(3) 0.2424(2) 0.14339(14) 0.0203(8) Uani d . . . 1 . .
H H58 0.7041 0.2123 0.1509 0.024 Uiso calc U . R 1 . .
C C59 0.5602(3) 0.1929(2) 0.11324(15) 0.0245(9) Uani d . . . 1 . .
C C60 0.5842(3) 0.1664(2) 0.06125(16) 0.0287(9) Uani d . . . 1 . .
H H60 0.6474 0.1812 0.045 0.034 Uiso calc U . R 1 . .
C C61 0.5171(4) 0.1189(3) 0.03320(18) 0.0406(12) Uani d . . . 1 . .
H H61 0.5345 0.1019 -0.0023 0.049 Uiso calc U . R 1 . .
C C62 0.4257(4) 0.0960(3) 0.0561(2) 0.0498(13) Uani d . . . 1 . .
H H62 0.3799 0.0634 0.0366 0.06 Uiso calc U . R 1 . .
C C63 0.4012(4) 0.1209(3) 0.1074(2) 0.0510(14) Uani d . . . 1 . .
H H63 0.3389 0.1046 0.1238 0.061 Uiso calc U . R 1 . .
C C64 0.4675(4) 0.1699(3) 0.13546(18) 0.0388(11) Uani d . . . 1 . .
H H64 0.4486 0.1879 0.1704 0.047 Uiso calc U . R 1 . .
C C65 0.6742(3) 0.3061(2) 0.10836(14) 0.0225(8) Uani d . . . 1 . .
C C66 0.6059(4) 0.3409(2) 0.07087(15) 0.0279(9) Uani d . . . 1 . .
H H66 0.5352 0.3247 0.0663 0.033 Uiso calc U . R 1 . .
C C67 0.6400(4) 0.3992(2) 0.04020(17) 0.0381(11) Uani d . . . 1 . .
H H67 0.5926 0.4228 0.0148 0.046 Uiso calc U . R 1 . .
C C68 0.7423(5) 0.4229(3) 0.04642(18) 0.0449(13) Uani d . . . 1 . .
H H68 0.7656 0.4629 0.0254 0.054 Uiso calc U . R 1 . .
C C69 0.8110(4) 0.3887(3) 0.08318(19) 0.0429(12) Uani d . . . 1 . .
H H69 0.8817 0.4051 0.0873 0.051 Uiso calc U . R 1 . .
C C70 0.7777(3) 0.3307(2) 0.11416(17) 0.0324(10) Uani d . . . 1 . .
H H70 0.8255 0.3075 0.1395 0.039 Uiso calc U . R 1 . .
C C71 0.3372(4) 0.1488(3) 0.2794(2) 0.0561(14) Uani d U . . 1 . .
H H71A 0.4124 0.1618 0.277 0.067 Uiso calc U . R 1 . .
H H71B 0.3321 0.1041 0.3018 0.067 Uiso calc U . R 1 . .
C C72 0.2784(5) 0.2092(4) 0.3051(2) 0.0669(17) Uani d U . . 1 . .
H H72A 0.3255 0.2389 0.3295 0.08 Uiso calc U . R 1 . .
H H72B 0.2199 0.1904 0.3268 0.08 Uiso calc U . R 1 . .
C C73 0.2366(6) 0.2533(4) 0.2551(3) 0.077(2) Uani d U . . 1 . .
H H73A 0.1727 0.2813 0.2636 0.093 Uiso calc U . R 1 . .
H H73B 0.2907 0.2865 0.2412 0.093 Uiso calc U . R 1 . .
C C74 0.2129(5) 0.1938(3) 0.2165(3) 0.0679(17) Uani d U . . 1 . .
H H74A 0.1418 0.1743 0.2225 0.082 Uiso calc U . R 1 . .
H H74B 0.2148 0.2116 0.178 0.082 Uiso calc U . R 1 . .
H H1 1.000(4) 0.317(3) 0.2050(9) 0.041(14) Uiso d . . D 1 . .


_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
Cu1 O1 . 1.817(3) ?
Cu1 C1 . 1.867(4) ?
N1 C1 . 1.359(5) ?
N1 C3 . 1.378(5) ?
N1 C5 . 1.441(5) ?
N2 C1 . 1.366(5) ?
N2 C2 . 1.382(5) ?
N2 C38 . 1.432(5) ?
O1 H1 . 0.996(19) ?
O2 C71 . 1.423(6) ?
O2 C74 . 1.446(7) ?
C2 C3 . 1.339(5) ?
C2 H2 . 0.95 ?
C3 H3 . 0.95 ?
C5 C6 . 1.385(5) ?
C5 C10 . 1.390(5) ?
C6 C7 . 1.389(5) ?
C6 C25 . 1.526(5) ?
C7 C8 . 1.394(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.388(5) ?
C8 C11 . 1.504(6) ?
C9 C10 . 1.391(5) ?
C9 H9 . 0.95 ?
C10 C12 . 1.515(5) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.526(5) ?
C12 C19 . 1.527(5) ?
C12 H12 . 1.0 ?
C13 C14 . 1.388(6) ?
C13 C18 . 1.391(6) ?
C14 C15 . 1.387(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.364(7) ?
C15 H15 . 0.95 ?
C16 C17 . 1.378(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.393(6) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.384(5) ?
C19 C24 . 1.392(6) ?
C20 C21 . 1.386(6) ?
C20 H20 . 0.95 ?
C21 C22 . 1.375(6) ?
C21 H21 . 0.95 ?
C22 C23 . 1.377(6) ?
C22 H22 . 0.95 ?
C23 C24 . 1.375(6) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C32 . 1.517(6) ?
C25 C26 . 1.521(6) ?
C25 H25 . 1.0 ?
C26 C27 . 1.388(6) ?
C26 C31 . 1.388(6) ?
C27 C28 . 1.384(7) ?
C27 H27 . 0.95 ?
C28 C29 . 1.386(8) ?
C28 H28 . 0.95 ?
C29 C30 . 1.369(8) ?
C29 H29 . 0.95 ?
C30 C31 . 1.381(7) ?
C30 H30 . 0.95 ?
C31 H31 . 0.95 ?
C32 C37 . 1.375(6) ?
C32 C33 . 1.383(6) ?
C33 C34 . 1.389(6) ?
C33 H33 . 0.95 ?
C34 C35 . 1.364(7) ?
C34 H34 . 0.95 ?
C35 C36 . 1.392(8) ?
C35 H35 . 0.95 ?
C36 C37 . 1.377(7) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C38 C39 . 1.398(5) ?
C38 C43 . 1.399(5) ?
C39 C40 . 1.388(5) ?
C39 C45 . 1.527(5) ?
C40 C41 . 1.380(6) ?
C40 H40 . 0.95 ?
C41 C42 . 1.392(6) ?
C41 C44 . 1.511(6) ?
C42 C43 . 1.374(5) ?
C42 H42 . 0.95 ?
C43 C58 . 1.537(5) ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 C46 . 1.523(5) ?
C45 C52 . 1.528(5) ?
C45 H45 . 1.0 ?
C46 C47 . 1.390(6) ?
C46 C51 . 1.395(6) ?
C47 C48 . 1.394(6) ?
C47 H47 . 0.95 ?
C48 C49 . 1.375(7) ?
C48 H48 . 0.95 ?
C49 C50 . 1.378(7) ?
C49 H49 . 0.95 ?
C50 C51 . 1.390(6) ?
C50 H50 . 0.95 ?
C51 H51 . 0.95 ?
C52 C53 . 1.364(6) ?
C52 C57 . 1.384(5) ?
C53 C54 . 1.379(7) ?
C53 H53 . 0.95 ?
C54 C55 . 1.373(8) ?
C54 H54 . 0.95 ?
C55 C56 . 1.351(7) ?
C55 H55 . 0.95 ?
C56 C57 . 1.383(6) ?
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?
C58 C65 . 1.522(5) ?
C58 C59 . 1.527(5) ?
C58 H58 . 1.0 ?
C59 C64 . 1.381(6) ?
C59 C60 . 1.397(6) ?
C60 C61 . 1.382(6) ?
C60 H60 . 0.95 ?
C61 C62 . 1.374(7) ?
C61 H61 . 0.95 ?
C62 C63 . 1.374(7) ?
C62 H62 . 0.95 ?
C63 C64 . 1.395(7) ?
C63 H63 . 0.95 ?
C64 H64 . 0.95 ?
C65 C66 . 1.390(6) ?
C65 C70 . 1.394(6) ?
C66 C67 . 1.385(6) ?
C66 H66 . 0.95 ?
C67 C68 . 1.376(7) ?
C67 H67 . 0.95 ?
C68 C69 . 1.376(7) ?
C68 H68 . 0.95 ?
C69 C70 . 1.383(6) ?
C69 H69 . 0.95 ?
C70 H70 . 0.95 ?
C71 C72 . 1.490(8) ?
C71 H71A . 0.99 ?
C71 H71B . 0.99 ?
C72 C73 . 1.538(9) ?
C72 H72A . 0.99 ?
C72 H72B . 0.99 ?
C73 C74 . 1.465(9) ?
C73 H73A . 0.99 ?
C73 H73B . 0.99 ?
C74 H74A . 0.99 ?
C74 H74B . 0.99 ?

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
O1 Cu1 C1 . . 176.69(17) ?
C1 N1 C3 . . 111.9(3) ?
C1 N1 C5 . . 123.8(3) ?
C3 N1 C5 . . 124.3(3) ?
C1 N2 C2 . . 111.7(3) ?
C1 N2 C38 . . 124.0(3) ?
C2 N2 C38 . . 124.2(3) ?
Cu1 O1 H1 . . 95.(3) ?
C71 O2 C74 . . 107.1(4) ?
N1 C1 N2 . . 103.0(3) ?
N1 C1 Cu1 . . 129.0(3) ?
N2 C1 Cu1 . . 127.8(3) ?
C3 C2 N2 . . 106.6(3) ?
C3 C2 H2 . . 126.7 ?
N2 C2 H2 . . 126.7 ?
C2 C3 N1 . . 106.8(3) ?
C2 C3 H3 . . 126.6 ?
N1 C3 H3 . . 126.6 ?
C6 C5 C10 . . 123.1(3) ?
C6 C5 N1 . . 118.5(3) ?
C10 C5 N1 . . 118.4(3) ?
C5 C6 C7 . . 117.7(3) ?
C5 C6 C25 . . 119.5(3) ?
C7 C6 C25 . . 122.8(3) ?
C6 C7 C8 . . 121.5(3) ?
C6 C7 H7 . . 119.2 ?
C8 C7 H7 . . 119.2 ?
C9 C8 C7 . . 118.5(4) ?
C9 C8 C11 . . 121.1(3) ?
C7 C8 C11 . . 120.4(3) ?
C8 C9 C10 . . 122.0(3) ?
C8 C9 H9 . . 119.0 ?
C10 C9 H9 . . 119.0 ?
C5 C10 C9 . . 117.2(3) ?
C5 C10 C12 . . 120.0(3) ?
C9 C10 C12 . . 122.7(3) ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 C13 . . 111.1(3) ?
C10 C12 C19 . . 111.5(3) ?
C13 C12 C19 . . 115.2(3) ?
C10 C12 H12 . . 106.1 ?
C13 C12 H12 . . 106.1 ?
C19 C12 H12 . . 106.1 ?
C14 C13 C18 . . 118.1(4) ?
C14 C13 C12 . . 123.0(4) ?
C18 C13 C12 . . 118.8(4) ?
C15 C14 C13 . . 120.7(4) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C16 C15 C14 . . 120.7(5) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C15 C16 C17 . . 119.8(4) ?
C15 C16 H16 . . 120.1 ?
C17 C16 H16 . . 120.1 ?
C16 C17 C18 . . 120.0(5) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C13 C18 C17 . . 120.7(4) ?
C13 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C20 C19 C24 . . 118.4(4) ?
C20 C19 C12 . . 123.5(3) ?
C24 C19 C12 . . 118.1(3) ?
C19 C20 C21 . . 121.0(4) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C22 C21 C20 . . 119.8(4) ?
C22 C21 H21 . . 120.1 ?
C20 C21 H21 . . 120.1 ?
C21 C22 C23 . . 119.9(4) ?
C21 C22 H22 . . 120.1 ?
C23 C22 H22 . . 120.1 ?
C24 C23 C22 . . 120.5(4) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C23 C24 C19 . . 120.5(4) ?
C23 C24 H24 . . 119.7 ?
C19 C24 H24 . . 119.7 ?
C32 C25 C26 . . 115.3(3) ?
C32 C25 C6 . . 111.5(3) ?
C26 C25 C6 . . 112.2(3) ?
C32 C25 H25 . . 105.7 ?
C26 C25 H25 . . 105.7 ?
C6 C25 H25 . . 105.7 ?
C27 C26 C31 . . 118.4(4) ?
C27 C26 C25 . . 122.4(4) ?
C31 C26 C25 . . 119.1(4) ?
C28 C27 C26 . . 120.2(4) ?
C28 C27 H27 . . 119.9 ?
C26 C27 H27 . . 119.9 ?
C27 C28 C29 . . 120.7(5) ?
C27 C28 H28 . . 119.7 ?
C29 C28 H28 . . 119.7 ?
C30 C29 C28 . . 119.2(5) ?
C30 C29 H29 . . 120.4 ?
C28 C29 H29 . . 120.4 ?
C29 C30 C31 . . 120.5(5) ?
C29 C30 H30 . . 119.8 ?
C31 C30 H30 . . 119.8 ?
C30 C31 C26 . . 121.0(5) ?
C30 C31 H31 . . 119.5 ?
C26 C31 H31 . . 119.5 ?
C37 C32 C33 . . 118.7(4) ?
C37 C32 C25 . . 117.8(4) ?
C33 C32 C25 . . 123.5(4) ?
C32 C33 C34 . . 120.6(4) ?
C32 C33 H33 . . 119.7 ?
C34 C33 H33 . . 119.7 ?
C35 C34 C33 . . 120.6(4) ?
C35 C34 H34 . . 119.7 ?
C33 C34 H34 . . 119.7 ?
C34 C35 C36 . . 118.9(5) ?
C34 C35 H35 . . 120.6 ?
C36 C35 H35 . . 120.6 ?
C37 C36 C35 . . 120.5(5) ?
C37 C36 H36 . . 119.7 ?
C35 C36 H36 . . 119.7 ?
C32 C37 C36 . . 120.7(4) ?
C32 C37 H37 . . 119.6 ?
C36 C37 H37 . . 119.6 ?
C39 C38 C43 . . 122.2(3) ?
C39 C38 N2 . . 118.4(3) ?
C43 C38 N2 . . 119.3(3) ?
C40 C39 C38 . . 117.0(3) ?
C40 C39 C45 . . 121.0(3) ?
C38 C39 C45 . . 122.0(3) ?
C41 C40 C39 . . 122.2(3) ?
C41 C40 H40 . . 118.9 ?
C39 C40 H40 . . 118.9 ?
C40 C41 C42 . . 118.9(4) ?
C40 C41 C44 . . 120.8(4) ?
C42 C41 C44 . . 120.3(4) ?
C43 C42 C41 . . 121.5(3) ?
C43 C42 H42 . . 119.3 ?
C41 C42 H42 . . 119.3 ?
C42 C43 C38 . . 118.1(3) ?
C42 C43 C58 . . 121.2(3) ?
C38 C43 C58 . . 120.7(3) ?
C41 C44 H44A . . 109.5 ?
C41 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C41 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C46 C45 C39 . . 111.9(3) ?
C46 C45 C52 . . 112.7(3) ?
C39 C45 C52 . . 113.4(3) ?
C46 C45 H45 . . 106.1 ?
C39 C45 H45 . . 106.1 ?
C52 C45 H45 . . 106.1 ?
C47 C46 C51 . . 118.5(4) ?
C47 C46 C45 . . 119.2(4) ?
C51 C46 C45 . . 122.3(4) ?
C46 C47 C48 . . 121.1(4) ?
C46 C47 H47 . . 119.5 ?
C48 C47 H47 . . 119.5 ?
C49 C48 C47 . . 119.5(4) ?
C49 C48 H48 . . 120.3 ?
C47 C48 H48 . . 120.3 ?
C48 C49 C50 . . 120.4(4) ?
C48 C49 H49 . . 119.8 ?
C50 C49 H49 . . 119.8 ?
C49 C50 C51 . . 120.3(4) ?
C49 C50 H50 . . 119.9 ?
C51 C50 H50 . . 119.9 ?
C50 C51 C46 . . 120.2(4) ?
C50 C51 H51 . . 119.9 ?
C46 C51 H51 . . 119.9 ?
C53 C52 C57 . . 116.6(4) ?
C53 C52 C45 . . 123.2(4) ?
C57 C52 C45 . . 119.9(3) ?
C52 C53 C54 . . 121.3(5) ?
C52 C53 H53 . . 119.3 ?
C54 C53 H53 . . 119.3 ?
C55 C54 C53 . . 121.2(5) ?
C55 C54 H54 . . 119.4 ?
C53 C54 H54 . . 119.4 ?
C56 C55 C54 . . 118.3(4) ?
C56 C55 H55 . . 120.8 ?
C54 C55 H55 . . 120.8 ?
C55 C56 C57 . . 120.4(4) ?
C55 C56 H56 . . 119.8 ?
C57 C56 H56 . . 119.8 ?
C56 C57 C52 . . 122.0(4) ?
C56 C57 H57 . . 119.0 ?
C52 C57 H57 . . 119.0 ?
C65 C58 C59 . . 113.1(3) ?
C65 C58 C43 . . 111.1(3) ?
C59 C58 C43 . . 113.6(3) ?
C65 C58 H58 . . 106.1 ?
C59 C58 H58 . . 106.1 ?
C43 C58 H58 . . 106.1 ?
C64 C59 C60 . . 117.7(4) ?
C64 C59 C58 . . 123.7(4) ?
C60 C59 C58 . . 118.5(4) ?
C61 C60 C59 . . 120.9(4) ?
C61 C60 H60 . . 119.6 ?
C59 C60 H60 . . 119.6 ?
C62 C61 C60 . . 120.7(4) ?
C62 C61 H61 . . 119.6 ?
C60 C61 H61 . . 119.6 ?
C63 C62 C61 . . 119.3(5) ?
C63 C62 H62 . . 120.4 ?
C61 C62 H62 . . 120.4 ?
C62 C63 C64 . . 120.3(5) ?
C62 C63 H63 . . 119.9 ?
C64 C63 H63 . . 119.9 ?
C59 C64 C63 . . 121.1(4) ?
C59 C64 H64 . . 119.5 ?
C63 C64 H64 . . 119.5 ?
C66 C65 C70 . . 118.6(4) ?
C66 C65 C58 . . 122.3(4) ?
C70 C65 C58 . . 119.0(4) ?
C67 C66 C65 . . 120.6(4) ?
C67 C66 H66 . . 119.7 ?
C65 C66 H66 . . 119.7 ?
C68 C67 C66 . . 120.2(4) ?
C68 C67 H67 . . 119.9 ?
C66 C67 H67 . . 119.9 ?
C69 C68 C67 . . 120.0(4) ?
C69 C68 H68 . . 120.0 ?
C67 C68 H68 . . 120.0 ?
C68 C69 C70 . . 120.4(5) ?
C68 C69 H69 . . 119.8 ?
C70 C69 H69 . . 119.8 ?
C69 C70 C65 . . 120.3(4) ?
C69 C70 H70 . . 119.8 ?
C65 C70 H70 . . 119.8 ?
O2 C71 C72 . . 107.2(5) ?
O2 C71 H71A . . 110.3 ?
C72 C71 H71A . . 110.3 ?
O2 C71 H71B . . 110.3 ?
C72 C71 H71B . . 110.3 ?
H71A C71 H71B . . 108.5 ?
C71 C72 C73 . . 103.2(5) ?
C71 C72 H72A . . 111.1 ?
C73 C72 H72A . . 111.1 ?
C71 C72 H72B . . 111.1 ?
C73 C72 H72B . . 111.1 ?
H72A C72 H72B . . 109.1 ?
C74 C73 C72 . . 99.5(6) ?
C74 C73 H73A . . 111.9 ?
C72 C73 H73A . . 111.9 ?
C74 C73 H73B . . 111.9 ?
C72 C73 H73B . . 111.9 ?
H73A C73 H73B . . 109.6 ?
O2 C74 C73 . . 108.3(5) ?
O2 C74 H74A . . 110.0 ?
C73 C74 H74A . . 110.0 ?
O2 C74 H74B . . 110.0 ?
C73 C74 H74B . . 110.0 ?
H74A C74 H74B . . 108.4 ?

####################################################################### 
# 
# 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_cnmsb9
_database_code_depnum_ccdc_archive 'CCDC 1557589'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C158.50 H154 Cu2 N4 S3'
_chemical_formula_iupac          ?
_chemical_formula_weight         2200.99

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   26.864(10)
_cell_length_b                   28.131(11)
_cell_length_c                   18.999(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14358.(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7281
_cell_measurement_theta_min      2.2961
_cell_measurement_theta_max      24.8173
_cell_measurement_temperature    293.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4956

_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      293.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            91297
_diffrn_reflns_av_R_equivalents  0.2106
_diffrn_reflns_av_unetI/netI     0.1878
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             17085
_reflns_number_gt                7281
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2875
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_number_reflns         17085
_refine_ls_number_parameters     670
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.8965P] 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         0.700
_refine_diff_density_min         -0.861
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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
Cu Cu1 0.89705(2) 0.32832(2) 0.76226(3) 0.0572(2) Uani d . . . 1 . .
S S2 1.0 0.35886(7) 0.75 0.1120(12) Uani d T P S 1 . .
S S1 0.94767(6) 0.26882(5) 0.77086(12) 0.0931(6) Uani d . . . 1 . .
C C31 0.77435(18) 0.34611(16) 0.9346(2) 0.0437(11) Uani d . . . 1 . .
C C2 0.76428(17) 0.40067(16) 0.7737(2) 0.0442(11) Uani d . . . 1 . .
H H2 0.7421 0.4216 0.795 0.053 Uiso calc U . R 1 . .
C C42 0.82893(18) 0.32539(15) 0.5899(2) 0.0442(11) Uani d . . . 1 . .
C C70 1.0 0.2981(2) 0.75 0.063(2) Uani d T P S 1 . .
C C24 0.83102(17) 0.34640(14) 0.9286(2) 0.0403(11) Uani d . . . 1 . .
H H24 0.8389 0.3256 0.8887 0.048 Uiso calc U . R 1 . .
N N2 0.79825(14) 0.34699(11) 0.70690(15) 0.0362(8) Uani d . . . 1 . .
N N1 0.81334(13) 0.39042(11) 0.79476(16) 0.0364(8) Uani d . . . 1 . .
C C58 0.81256(19) 0.41101(17) 0.5539(2) 0.0485(12) Uani d . . . 1 . .
C C1 0.83560(16) 0.35642(13) 0.75558(19) 0.0341(9) Uani d . . . 1 . .
C C3 0.75641(18) 0.37430(15) 0.7176(2) 0.0436(11) Uani d . . . 1 . .
H H3 0.7278 0.3741 0.6901 0.052 Uiso calc U . R 1 . .
C C7 0.90240(17) 0.46278(14) 0.93886(19) 0.0385(10) Uani d . . . 1 . .
C C4 0.84205(15) 0.41612(14) 0.84674(19) 0.0331(9) Uani d . . . 1 . .
C C5 0.85901(16) 0.46014(14) 0.82844(18) 0.0338(9) Uani d . . . 1 . .
C C9 0.85275(15) 0.39395(13) 0.91029(18) 0.0307(9) Uani d . . . 1 . .
C C6 0.88930(17) 0.48365(15) 0.8760(2) 0.0427(11) Uani d . . . 1 . .
H H6 0.901 0.5139 0.8653 0.051 Uiso calc U . R 1 . .
C C8 0.88322(16) 0.41848(15) 0.9548(2) 0.0391(10) Uani d . . . 1 . .
H H8 0.8915 0.4048 0.9978 0.047 Uiso calc U . R 1 . .
C C10 0.93879(18) 0.48615(16) 0.9872(2) 0.0485(12) Uani d . . . 1 . .
H H10A 0.9297 0.4797 1.0351 0.073 Uiso calc U . R 1 . .
H H10B 0.9385 0.5199 0.9792 0.073 Uiso calc U . R 1 . .
H H10C 0.9715 0.4739 0.9783 0.073 Uiso calc U . R 1 . .
C C13 0.8993(2) 0.55246(16) 0.7155(2) 0.0517(12) Uani d . . . 1 . .
H H13 0.8753 0.5741 0.7304 0.062 Uiso calc U . R 1 . .
C C12 0.89239(18) 0.50351(15) 0.7240(2) 0.0409(11) Uani d . . . 1 . .
C C17 0.92972(18) 0.47237(16) 0.7028(2) 0.0447(11) Uani d . . . 1 . .
H H17 0.9255 0.4399 0.7096 0.054 Uiso calc U . R 1 . .
C C11 0.84636(17) 0.48366(14) 0.7582(2) 0.0404(10) Uani d . . . 1 . .
H H11 0.8351 0.4579 0.7274 0.048 Uiso calc U . R 1 . .
C C15 0.9785(2) 0.53707(19) 0.6630(2) 0.0566(13) Uani d . . . 1 . .
H H15 1.0074 0.5485 0.6421 0.068 Uiso calc U . R 1 . .
C C16 0.9720(2) 0.48853(18) 0.6725(2) 0.0529(12) Uani d . . . 1 . .
H H16 0.9965 0.4673 0.6581 0.063 Uiso calc U . R 1 . .
C C14 0.9430(2) 0.56759(18) 0.6839(2) 0.0589(14) Uani d . . . 1 . .
H H14 0.948 0.6 0.677 0.071 Uiso calc U . R 1 . .
C C18 0.80257(19) 0.51742(16) 0.7647(2) 0.0496(12) Uani d . . . 1 . .
C C19 0.7895(2) 0.54108(19) 0.8246(3) 0.0648(15) Uani d . . . 1 . .
H H19 0.8076 0.5363 0.8658 0.078 Uiso calc U . R 1 . .
C C22 0.7351(3) 0.5577(2) 0.7060(4) 0.104(3) Uani d . . . 1 . .
H H22 0.7159 0.5627 0.6659 0.125 Uiso calc U . R 1 . .
C C23 0.7752(3) 0.5264(2) 0.7050(3) 0.090(2) Uani d . . . 1 . .
H H23 0.7837 0.5112 0.6632 0.108 Uiso calc U . R 1 . .
C C20 0.7499(3) 0.5720(2) 0.8245(3) 0.0862(19) Uani d . . . 1 . .
H H20 0.7406 0.587 0.8661 0.103 Uiso calc U . R 1 . .
C C21 0.7250(3) 0.5805(2) 0.7659(4) 0.092(2) Uani d . . . 1 . .
H H21 0.6997 0.6031 0.7665 0.111 Uiso calc U . R 1 . .
C C25 0.85573(18) 0.32376(16) 0.9919(2) 0.0424(11) Uani d . . . 1 . .
C C30 0.89229(19) 0.29097(18) 0.9836(3) 0.0535(12) Uani d . . . 1 . .
H H30 0.9025 0.2822 0.9386 0.064 Uiso calc U . R 1 . .
C C26 0.84243(19) 0.33814(17) 1.0607(2) 0.0507(12) Uani d . . . 1 . .
H H26 0.8177 0.3609 1.0674 0.061 Uiso calc U . R 1 . .
C C27 0.8660(2) 0.3185(2) 1.1171(2) 0.0559(14) Uani d . . . 1 . .
H H27 0.857 0.3277 1.1624 0.067 Uiso calc U . R 1 . .
C C29 0.9147(2) 0.2704(2) 1.0425(3) 0.0747(17) Uani d . . . 1 . .
H H29 0.9381 0.2462 1.0373 0.09 Uiso calc U . R 1 . .
C C28 0.9016(2) 0.2863(2) 1.1081(3) 0.0738(18) Uani d . . . 1 . .
H H28 0.9181 0.2742 1.1473 0.089 Uiso calc U . R 1 . .
C C32 0.74718(19) 0.38620(17) 0.9454(2) 0.0482(12) Uani d . . . 1 . .
H H32 0.7633 0.4153 0.9503 0.058 Uiso calc U . R 1 . .
C C33 0.6964(2) 0.38431(19) 0.9492(2) 0.0562(13) Uani d . . . 1 . .
H H33 0.6781 0.412 0.9558 0.067 Uiso calc U . R 1 . .
C C34 0.6725(2) 0.3409(2) 0.9432(3) 0.0718(17) Uani d . . . 1 . .
H H34 0.638 0.339 0.9457 0.086 Uiso calc U . R 1 . .
C C36 0.7499(2) 0.30373(18) 0.9307(3) 0.0598(14) Uani d . . . 1 . .
H H36 0.7682 0.2759 0.9259 0.072 Uiso calc U . R 1 . .
C C35 0.7003(3) 0.3011(2) 0.9336(3) 0.0798(18) Uani d . . . 1 . .
H H35 0.6846 0.2717 0.9291 0.096 Uiso calc U . R 1 . .
C C41 0.83219(19) 0.29313(17) 0.5376(2) 0.0541(13) Uani d . . . 1 . .
H H41 0.848 0.3015 0.4958 0.065 Uiso calc U . R 1 . .
C C37 0.80439(17) 0.31267(15) 0.65101(19) 0.0408(11) Uani d . . . 1 . .
C C46 0.6939(2) 0.19023(19) 0.6994(2) 0.0592(14) Uani d . . . 1 . .
H H46 0.7189 0.1673 0.6989 0.071 Uiso calc U . R 1 . .
C C40 0.8124(2) 0.24773(17) 0.5444(2) 0.0568(13) Uani d . . . 1 . .
C C39 0.7893(2) 0.23496(17) 0.6056(2) 0.0589(14) Uani d . . . 1 . .
H H39 0.7769 0.2043 0.6108 0.071 Uiso calc U . R 1 . .
C C44 0.7586(2) 0.25317(16) 0.7300(2) 0.0535(13) Uani d . . . 1 . .
H H44 0.7558 0.282 0.7587 0.064 Uiso calc U . R 1 . .
C C38 0.78423(19) 0.26784(16) 0.6607(2) 0.0497(12) Uani d . . . 1 . .
C C45 0.7067(2) 0.23675(18) 0.7157(2) 0.0543(13) Uani d . . . 1 . .
C C47 0.6471(3) 0.1768(2) 0.6842(2) 0.0679(16) Uani d . . . 1 . .
H H47 0.6398 0.1453 0.6735 0.082 Uiso calc U . R 1 . .
C C43 0.8168(2) 0.21132(19) 0.4849(2) 0.0716(17) Uani d . . . 1 . .
H H43A 0.8263 0.1811 0.5041 0.107 Uiso calc U . R 1 . .
H H43B 0.8415 0.2217 0.4519 0.107 Uiso calc U . R 1 . .
H H43C 0.7853 0.2083 0.4615 0.107 Uiso calc U . R 1 . .
C C48 0.6109(3) 0.2101(3) 0.6848(3) 0.0819(19) Uani d . . . 1 . .
H H48 0.5786 0.2008 0.674 0.098 Uiso calc U . R 1 . .
C C50 0.6674(3) 0.2691(2) 0.7178(3) 0.0779(18) Uani d . . . 1 . .
H H50 0.6736 0.3003 0.7313 0.093 Uiso calc U . R 1 . .
C C49 0.6194(3) 0.2560(3) 0.7005(3) 0.0841(18) Uani d . . . 1 . .
H H49 0.5938 0.2783 0.6996 0.101 Uiso calc U . R 1 . .
C C53 0.7945(3) 0.1698(2) 0.8765(3) 0.0746(18) Uani d . . . 1 . .
H H53 0.7796 0.1569 0.9163 0.09 Uiso calc U . R 1 . .
C C56 0.8369(2) 0.2074(2) 0.7580(3) 0.0649(15) Uani d . . . 1 . .
H H56 0.8514 0.2201 0.7178 0.078 Uiso calc U . R 1 . .
C C52 0.7680(2) 0.19871(17) 0.8327(2) 0.0550(13) Uani d . . . 1 . .
H H52 0.735 0.2057 0.8435 0.066 Uiso calc U . R 1 . .
C C51 0.7891(2) 0.21781(17) 0.7727(2) 0.0503(13) Uani d . . . 1 . .
C C54 0.8418(3) 0.1602(3) 0.8617(3) 0.086(2) Uani d . . . 1 . .
H H54 0.8598 0.141 0.8923 0.104 Uiso calc U . R 1 . .
C C55 0.8654(2) 0.1780(2) 0.8019(3) 0.0729(17) Uani d . . . 1 . .
H H55 0.8984 0.1707 0.7916 0.087 Uiso calc U . R 1 . .
C C57 0.85011(18) 0.37593(15) 0.5813(2) 0.0456(12) Uani d . . . 1 . .
H H57 0.8589 0.3867 0.6288 0.055 Uiso calc U . R 1 . .
C C63 0.8260(2) 0.45902(18) 0.5500(3) 0.0591(14) Uani d . . . 1 . .
H H63 0.8577 0.4682 0.5641 0.071 Uiso calc U . R 1 . .
C C61 0.7473(3) 0.4802(2) 0.5078(3) 0.0792(18) Uani d . . . 1 . .
H H61 0.7253 0.5034 0.492 0.095 Uiso calc U . R 1 . .
C C59 0.7652(2) 0.39967(19) 0.5346(3) 0.0691(16) Uani d . . . 1 . .
H H59 0.7548 0.3682 0.5367 0.083 Uiso calc U . R 1 . .
C C62 0.7936(3) 0.4927(2) 0.5261(3) 0.0690(15) Uani d . . . 1 . .
H H62 0.8037 0.5242 0.5225 0.083 Uiso calc U . R 1 . .
C C60 0.7320(2) 0.4346(2) 0.5118(4) 0.092(2) Uani d . . . 1 . .
H H60 0.6996 0.4266 0.4995 0.11 Uiso calc U . R 1 . .
C C64 0.89781(18) 0.37490(15) 0.5404(2) 0.0444(11) Uani d . . . 1 . .
C C69 0.94221(18) 0.36585(17) 0.5757(2) 0.0507(12) Uani d . . . 1 . .
H H69 0.9418 0.3614 0.6242 0.061 Uiso calc U . R 1 . .
C C65 0.9003(2) 0.38111(16) 0.4671(2) 0.0504(12) Uani d . . . 1 . .
H H65 0.8714 0.3877 0.4419 0.06 Uiso calc U . R 1 . .
C C67 0.9880(2) 0.36863(17) 0.4678(3) 0.0615(14) Uani d . . . 1 . .
H H67 1.0179 0.3662 0.4434 0.074 Uiso calc U . R 1 . .
C C66 0.9438(2) 0.37761(16) 0.4332(2) 0.0548(13) Uani d . . . 1 . .
H H66 0.9443 0.3813 0.3846 0.066 Uiso calc U . R 1 . .
C C68 0.9862(2) 0.36341(18) 0.5403(3) 0.0592(13) Uani d . . . 1 . .
H H68 1.0155 0.3582 0.5651 0.071 Uiso calc U . R 1 . .


_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
Cu1 C1 . 1.835(4) ?
Cu1 S1 . 2.1627(17) ?
S2 C70 . 1.708(7) ?
S1 C70 . 1.677(4) ?
C31 C32 . 1.359(6) ?
C31 C36 . 1.363(6) ?
C31 C24 . 1.527(7) ?
C2 C3 . 1.316(6) ?
C2 N1 . 1.407(5) ?
C2 H2 . 0.93 ?
C42 C41 . 1.350(6) ?
C42 C37 . 1.382(6) ?
C42 C57 . 1.540(6) ?
C70 S1 2_756 1.677(4) ?
C24 C9 . 1.500(5) ?
C24 C25 . 1.514(6) ?
C24 H24 . 0.98 ?
N2 C3 . 1.377(6) ?
N2 C1 . 1.390(5) ?
N2 C37 . 1.445(5) ?
N1 C1 . 1.351(5) ?
N1 C4 . 1.447(5) ?
C58 C59 . 1.362(7) ?
C58 C63 . 1.400(6) ?
C58 C57 . 1.504(7) ?
C3 H3 . 0.93 ?
C7 C6 . 1.377(5) ?
C7 C8 . 1.382(6) ?
C7 C10 . 1.493(6) ?
C4 C5 . 1.365(5) ?
C4 C9 . 1.389(5) ?
C5 C6 . 1.384(5) ?
C5 C11 . 1.527(5) ?
C9 C8 . 1.364(5) ?
C6 H6 . 0.93 ?
C8 H8 . 0.93 ?
C10 H10A . 0.96 ?
C10 H10B . 0.96 ?
C10 H10C . 0.96 ?
C13 C14 . 1.387(7) ?
C13 C12 . 1.399(6) ?
C13 H13 . 0.93 ?
C12 C17 . 1.391(6) ?
C12 C11 . 1.505(6) ?
C17 C16 . 1.351(6) ?
C17 H17 . 0.93 ?
C11 C18 . 1.517(6) ?
C11 H11 . 0.98 ?
C15 C14 . 1.342(7) ?
C15 C16 . 1.388(7) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C14 H14 . 0.93 ?
C18 C19 . 1.365(7) ?
C18 C23 . 1.373(7) ?
C19 C20 . 1.373(8) ?
C19 H19 . 0.93 ?
C22 C21 . 1.335(9) ?
C22 C23 . 1.393(8) ?
C22 H22 . 0.93 ?
C23 H23 . 0.93 ?
C20 C21 . 1.320(8) ?
C20 H20 . 0.93 ?
C21 H21 . 0.93 ?
C25 C30 . 1.357(6) ?
C25 C26 . 1.415(6) ?
C30 C29 . 1.396(7) ?
C30 H30 . 0.93 ?
C26 C27 . 1.361(6) ?
C26 H26 . 0.93 ?
C27 C28 . 1.329(8) ?
C27 H27 . 0.93 ?
C29 C28 . 1.370(8) ?
C29 H29 . 0.93 ?
C28 H28 . 0.93 ?
C32 C33 . 1.367(7) ?
C32 H32 . 0.93 ?
C33 C34 . 1.385(7) ?
C33 H33 . 0.93 ?
C34 C35 . 1.358(8) ?
C34 H34 . 0.93 ?
C36 C35 . 1.336(8) ?
C36 H36 . 0.93 ?
C35 H35 . 0.93 ?
C41 C40 . 1.389(6) ?
C41 H41 . 0.93 ?
C37 C38 . 1.385(6) ?
C46 C47 . 1.345(8) ?
C46 C45 . 1.388(6) ?
C46 H46 . 0.93 ?
C40 C39 . 1.366(6) ?
C40 C43 . 1.530(6) ?
C39 C38 . 1.403(6) ?
C39 H39 . 0.93 ?
C44 C45 . 1.494(7) ?
C44 C51 . 1.523(7) ?
C44 C38 . 1.543(6) ?
C44 H44 . 0.98 ?
C45 C50 . 1.395(8) ?
C47 C48 . 1.349(8) ?
C47 H47 . 0.93 ?
C43 H43A . 0.96 ?
C43 H43B . 0.96 ?
C43 H43C . 0.96 ?
C48 C49 . 1.347(8) ?
C48 H48 . 0.93 ?
C50 C49 . 1.380(8) ?
C50 H50 . 0.93 ?
C49 H49 . 0.93 ?
C53 C54 . 1.329(9) ?
C53 C52 . 1.363(7) ?
C53 H53 . 0.93 ?
C56 C51 . 1.346(7) ?
C56 C55 . 1.402(7) ?
C56 H56 . 0.93 ?
C52 C51 . 1.383(6) ?
C52 H52 . 0.93 ?
C54 C55 . 1.393(8) ?
C54 H54 . 0.93 ?
C55 H55 . 0.93 ?
C57 C64 . 1.499(6) ?
C57 H57 . 0.98 ?
C63 C62 . 1.364(7) ?
C63 H63 . 0.93 ?
C61 C62 . 1.338(8) ?
C61 C60 . 1.349(8) ?
C61 H61 . 0.93 ?
C59 C60 . 1.396(8) ?
C59 H59 . 0.93 ?
C62 H62 . 0.93 ?
C60 H60 . 0.93 ?
C64 C69 . 1.392(6) ?
C64 C65 . 1.405(6) ?
C69 C68 . 1.361(7) ?
C69 H69 . 0.93 ?
C65 C66 . 1.338(7) ?
C65 H65 . 0.93 ?
C67 C66 . 1.381(7) ?
C67 C68 . 1.385(7) ?
C67 H67 . 0.93 ?
C66 H66 . 0.93 ?
C68 H68 . 0.93 ?

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
C1 Cu1 S1 . . 154.75(13) ?
C70 S1 Cu1 . . 97.4(2) ?
C32 C31 C36 . . 118.3(5) ?
C32 C31 C24 . . 122.8(4) ?
C36 C31 C24 . . 118.8(5) ?
C3 C2 N1 . . 105.4(4) ?
C3 C2 H2 . . 127.3 ?
N1 C2 H2 . . 127.3 ?
C41 C42 C37 . . 118.4(4) ?
C41 C42 C57 . . 121.2(4) ?
C37 C42 C57 . . 120.3(4) ?
S1 C70 S1 . 2_756 121.1(4) ?
S1 C70 S2 . . 119.4(2) ?
S1 C70 S2 2_756 . 119.4(2) ?
C9 C24 C25 . . 112.8(3) ?
C9 C24 C31 . . 114.2(3) ?
C25 C24 C31 . . 112.1(3) ?
C9 C24 H24 . . 105.6 ?
C25 C24 H24 . . 105.6 ?
C31 C24 H24 . . 105.6 ?
C3 N2 C1 . . 112.6(3) ?
C3 N2 C37 . . 125.1(3) ?
C1 N2 C37 . . 122.3(4) ?
C1 N1 C2 . . 113.8(3) ?
C1 N1 C4 . . 119.6(3) ?
C2 N1 C4 . . 126.2(3) ?
C59 C58 C63 . . 116.9(5) ?
C59 C58 C57 . . 124.5(4) ?
C63 C58 C57 . . 118.6(4) ?
N1 C1 N2 . . 100.5(3) ?
N1 C1 Cu1 . . 131.7(3) ?
N2 C1 Cu1 . . 127.8(3) ?
C2 C3 N2 . . 107.6(4) ?
C2 C3 H3 . . 126.2 ?
N2 C3 H3 . . 126.2 ?
C6 C7 C8 . . 118.6(4) ?
C6 C7 C10 . . 120.9(4) ?
C8 C7 C10 . . 120.4(4) ?
C5 C4 C9 . . 124.0(3) ?
C5 C4 N1 . . 117.2(3) ?
C9 C4 N1 . . 118.7(3) ?
C4 C5 C6 . . 117.6(3) ?
C4 C5 C11 . . 122.8(3) ?
C6 C5 C11 . . 119.6(4) ?
C8 C9 C4 . . 115.8(3) ?
C8 C9 C24 . . 122.8(3) ?
C4 C9 C24 . . 121.4(3) ?
C7 C6 C5 . . 120.8(4) ?
C7 C6 H6 . . 119.6 ?
C5 C6 H6 . . 119.6 ?
C9 C8 C7 . . 123.0(4) ?
C9 C8 H8 . . 118.5 ?
C7 C8 H8 . . 118.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C14 C13 C12 . . 117.6(5) ?
C14 C13 H13 . . 121.2 ?
C12 C13 H13 . . 121.2 ?
C17 C12 C13 . . 119.4(4) ?
C17 C12 C11 . . 118.9(4) ?
C13 C12 C11 . . 121.6(4) ?
C16 C17 C12 . . 121.1(4) ?
C16 C17 H17 . . 119.4 ?
C12 C17 H17 . . 119.4 ?
C12 C11 C18 . . 116.1(4) ?
C12 C11 C5 . . 110.8(3) ?
C18 C11 C5 . . 111.9(3) ?
C12 C11 H11 . . 105.7 ?
C18 C11 H11 . . 105.7 ?
C5 C11 H11 . . 105.7 ?
C14 C15 C16 . . 120.1(5) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C17 C16 C15 . . 119.5(5) ?
C17 C16 H16 . . 120.3 ?
C15 C16 H16 . . 120.3 ?
C15 C14 C13 . . 122.2(5) ?
C15 C14 H14 . . 118.9 ?
C13 C14 H14 . . 118.9 ?
C19 C18 C23 . . 117.5(5) ?
C19 C18 C11 . . 124.9(4) ?
C23 C18 C11 . . 117.6(4) ?
C18 C19 C20 . . 120.4(5) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C21 C22 C23 . . 118.1(6) ?
C21 C22 H22 . . 120.9 ?
C23 C22 H22 . . 120.9 ?
C18 C23 C22 . . 121.3(5) ?
C18 C23 H23 . . 119.3 ?
C22 C23 H23 . . 119.3 ?
C21 C20 C19 . . 120.6(6) ?
C21 C20 H20 . . 119.7 ?
C19 C20 H20 . . 119.7 ?
C20 C21 C22 . . 121.9(6) ?
C20 C21 H21 . . 119.0 ?
C22 C21 H21 . . 119.0 ?
C30 C25 C26 . . 119.0(4) ?
C30 C25 C24 . . 120.7(4) ?
C26 C25 C24 . . 120.2(4) ?
C25 C30 C29 . . 120.1(5) ?
C25 C30 H30 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C27 C26 C25 . . 119.6(5) ?
C27 C26 H26 . . 120.2 ?
C25 C26 H26 . . 120.2 ?
C28 C27 C26 . . 120.7(5) ?
C28 C27 H27 . . 119.7 ?
C26 C27 H27 . . 119.7 ?
C28 C29 C30 . . 118.9(6) ?
C28 C29 H29 . . 120.6 ?
C30 C29 H29 . . 120.6 ?
C27 C28 C29 . . 121.6(5) ?
C27 C28 H28 . . 119.2 ?
C29 C28 H28 . . 119.2 ?
C31 C32 C33 . . 120.8(5) ?
C31 C32 H32 . . 119.6 ?
C33 C32 H32 . . 119.6 ?
C32 C33 C34 . . 119.5(5) ?
C32 C33 H33 . . 120.2 ?
C34 C33 H33 . . 120.2 ?
C35 C34 C33 . . 118.9(6) ?
C35 C34 H34 . . 120.5 ?
C33 C34 H34 . . 120.5 ?
C35 C36 C31 . . 121.9(6) ?
C35 C36 H36 . . 119.1 ?
C31 C36 H36 . . 119.1 ?
C36 C35 C34 . . 120.5(6) ?
C36 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C42 C41 C40 . . 121.6(4) ?
C42 C41 H41 . . 119.2 ?
C40 C41 H41 . . 119.2 ?
C42 C37 C38 . . 122.3(4) ?
C42 C37 N2 . . 119.9(4) ?
C38 C37 N2 . . 117.8(3) ?
C47 C46 C45 . . 123.0(6) ?
C47 C46 H46 . . 118.5 ?
C45 C46 H46 . . 118.5 ?
C39 C40 C41 . . 119.7(4) ?
C39 C40 C43 . . 119.2(4) ?
C41 C40 C43 . . 121.1(4) ?
C40 C39 C38 . . 120.4(4) ?
C40 C39 H39 . . 119.8 ?
C38 C39 H39 . . 119.8 ?
C45 C44 C51 . . 113.4(4) ?
C45 C44 C38 . . 110.1(4) ?
C51 C44 C38 . . 112.9(4) ?
C45 C44 H44 . . 106.6 ?
C51 C44 H44 . . 106.6 ?
C38 C44 H44 . . 106.6 ?
C37 C38 C39 . . 117.6(4) ?
C37 C38 C44 . . 122.1(4) ?
C39 C38 C44 . . 120.3(4) ?
C46 C45 C50 . . 115.7(5) ?
C46 C45 C44 . . 124.3(5) ?
C50 C45 C44 . . 120.0(5) ?
C46 C47 C48 . . 118.5(6) ?
C46 C47 H47 . . 120.8 ?
C48 C47 H47 . . 120.8 ?
C40 C43 H43A . . 109.5 ?
C40 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C40 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C49 C48 C47 . . 123.1(7) ?
C49 C48 H48 . . 118.4 ?
C47 C48 H48 . . 118.4 ?
C49 C50 C45 . . 121.8(6) ?
C49 C50 H50 . . 119.1 ?
C45 C50 H50 . . 119.1 ?
C48 C49 C50 . . 117.8(7) ?
C48 C49 H49 . . 121.1 ?
C50 C49 H49 . . 121.1 ?
C54 C53 C52 . . 119.5(5) ?
C54 C53 H53 . . 120.2 ?
C52 C53 H53 . . 120.2 ?
C51 C56 C55 . . 121.7(5) ?
C51 C56 H56 . . 119.1 ?
C55 C56 H56 . . 119.1 ?
C53 C52 C51 . . 121.3(5) ?
C53 C52 H52 . . 119.3 ?
C51 C52 H52 . . 119.3 ?
C56 C51 C52 . . 118.5(5) ?
C56 C51 C44 . . 123.1(4) ?
C52 C51 C44 . . 118.2(5) ?
C53 C54 C55 . . 122.2(6) ?
C53 C54 H54 . . 118.9 ?
C55 C54 H54 . . 118.9 ?
C54 C55 C56 . . 116.7(6) ?
C54 C55 H55 . . 121.7 ?
C56 C55 H55 . . 121.7 ?
C64 C57 C58 . . 114.0(3) ?
C64 C57 C42 . . 110.7(4) ?
C58 C57 C42 . . 113.3(4) ?
C64 C57 H57 . . 106.1 ?
C58 C57 H57 . . 106.1 ?
C42 C57 H57 . . 106.1 ?
C62 C63 C58 . . 121.5(5) ?
C62 C63 H63 . . 119.3 ?
C58 C63 H63 . . 119.3 ?
C62 C61 C60 . . 121.1(6) ?
C62 C61 H61 . . 119.4 ?
C60 C61 H61 . . 119.4 ?
C58 C59 C60 . . 121.0(5) ?
C58 C59 H59 . . 119.5 ?
C60 C59 H59 . . 119.5 ?
C61 C62 C63 . . 119.9(6) ?
C61 C62 H62 . . 120.0 ?
C63 C62 H62 . . 120.0 ?
C61 C60 C59 . . 119.5(6) ?
C61 C60 H60 . . 120.2 ?
C59 C60 H60 . . 120.2 ?
C69 C64 C65 . . 117.3(4) ?
C69 C64 C57 . . 119.1(4) ?
C65 C64 C57 . . 123.5(4) ?
C68 C69 C64 . . 121.0(4) ?
C68 C69 H69 . . 119.5 ?
C64 C69 H69 . . 119.5 ?
C66 C65 C64 . . 120.6(5) ?
C66 C65 H65 . . 119.7 ?
C64 C65 H65 . . 119.7 ?
C66 C67 C68 . . 117.6(5) ?
C66 C67 H67 . . 121.2 ?
C68 C67 H67 . . 121.2 ?
C65 C66 C67 . . 122.4(5) ?
C65 C66 H66 . . 118.8 ?
C67 C66 H66 . . 118.8 ?
C69 C68 C67 . . 121.1(5) ?
C69 C68 H68 . . 119.5 ?
C67 C68 H68 . . 119.5 ?



####################################################################### 
# 
# 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_sulfate
_database_code_depnum_ccdc_archive 'CCDC 1557590'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Cu2SO4
_chemical_formula_moiety         ?
_chemical_formula_sum            'C163 H164 Cu2 N4 O8 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         2232.6

_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                   22.1927(19)
_cell_length_b                   22.3352(19)
_cell_length_c                   26.585(2)
_cell_angle_alpha                103.713(2)
_cell_angle_beta                 107.0616(19)
_cell_angle_gamma                90.105(2)
_cell_volume                     12202.4(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.1757
_cell_measurement_theta_max      23.3552
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5232

_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            293601
_diffrn_reflns_av_R_equivalents  0.3306
_diffrn_reflns_av_unetI/netI     0.2309
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             35056
_reflns_number_gt                16177
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.3072
_refine_ls_R_factor_gt           0.1974
_refine_ls_wR_factor_gt          0.4010
_refine_ls_wR_factor_ref         0.4568
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.092
_refine_ls_number_reflns         35056
_refine_ls_number_parameters     2691
_refine_ls_number_restraints     6322
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1322P)²+187.5015P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.967
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_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 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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
Cu Cu1 1.08802(9) 0.83643(9) 0.73875(8) 0.0449(6) Uani d U . . 1 . .
Cu Cu2 0.88599(9) 0.66961(9) 0.73600(8) 0.0436(6) Uani d U . . 1 . .
Cu Cu3 0.58944(9) 0.17494(9) 0.74087(9) 0.0407(6) Uani d U . . 1 . .
Cu Cu4 0.38727(8) 0.33352(8) 0.74524(8) 0.0328(5) Uani d U . . 1 . .
O O1 1.0315(7) 0.7676(7) 0.7243(6) 0.098(3) Uani d U . . 1 . .
O O2 0.9376(7) 0.7301(7) 0.7255(6) 0.101(3) Uani d U . . 1 . .
O O3 1.0158(11) 0.6759(11) 0.7506(9) 0.176(6) Uani d U . . 1 . .
O O4 1.0141(11) 0.7770(9) 0.8079(7) 0.152(6) Uani d U . . 1 . .
O O5 0.5242(5) 0.2297(5) 0.7202(5) 0.065(2) Uani d U . . 1 . .
O O6 0.4366(5) 0.2650(5) 0.7443(5) 0.059(2) Uani d U . . 1 . .
O O7 0.5369(7) 0.2691(7) 0.8154(6) 0.092(4) Uani d U . . 1 . .
O O8 0.5228(7) 0.3368(6) 0.7540(6) 0.085(4) Uani d U . . 1 . .
S S1 0.9924(3) 0.7560(4) 0.7530(3) 0.113(2) Uani d U . . 1 . .
S S2 0.5062(2) 0.2752(2) 0.7607(2) 0.0622(13) Uani d U . . 1 . .
C C1 1.1491(7) 0.9005(7) 0.7488(6) 0.032(2) Uani d U . . 1 . .
C C2 1.2432(7) 0.9515(7) 0.7606(6) 0.033(3) Uani d U . . 1 . .
H H2 1.2867 0.96 0.7654 0.039 Uiso calc U . R 1 . .
C C3 1.1979(7) 0.9910(7) 0.7599(6) 0.034(3) Uani d U . . 1 . .
H H3A 1.2048 1.0341 0.764 0.041 Uiso calc U . R 1 . .
C C4 1.0836(7) 0.9894(7) 0.7510(6) 0.034(2) Uani d U . . 1 . .
C C5 1.0409(8) 0.9901(7) 0.7012(6) 0.043(2) Uani d U . . 1 . .
C C6 0.9816(8) 1.0132(8) 0.6999(7) 0.052(3) Uani d U . . 1 . .
H H6 0.9509 1.0114 0.6659 0.062 Uiso calc U . R 1 . .
C C7 0.9676(8) 1.0382(9) 0.7471(7) 0.056(3) Uani d U . . 1 . .
C C8 1.0130(8) 1.0360(8) 0.7969(7) 0.050(3) Uani d U . . 1 . .
H H8 1.0028 1.0492 0.8299 0.059 Uiso calc U . R 1 . .
C C9 1.0725(7) 1.0147(7) 0.7984(6) 0.042(2) Uani d U . . 1 . .
C C10 0.9046(8) 1.0645(10) 0.7466(7) 0.072(5) Uani d U . . 1 . .
H H10A 0.9093 1.0951 0.7809 0.108 Uiso calc U . R 1 . .
H H10B 0.8733 1.0311 0.742 0.108 Uiso calc U . R 1 . .
H H10C 0.8905 1.0843 0.7164 0.108 Uiso calc U . R 1 . .
C C11 1.1189(8) 1.0168(8) 0.8530(6) 0.049(3) Uani d U . . 1 . .
H H11 1.1534 0.9908 0.8454 0.059 Uiso calc U . R 1 . .
C C12 1.1504(10) 1.0816(9) 0.8809(8) 0.064(3) Uani d U . . 1 . .
C C13 1.1195(10) 1.1329(9) 0.8835(8) 0.068(4) Uani d U . . 1 . .
H H13 1.0749 1.1298 0.8678 0.082 Uiso calc U . R 1 . .
C C14 1.1523(11) 1.1928(10) 0.9098(9) 0.080(4) Uani d U . . 1 . .
H H14 1.1297 1.2289 0.9109 0.096 Uiso calc U . R 1 . .
C C15 1.2122(11) 1.1972(11) 0.9315(9) 0.088(4) Uani d U . . 1 . .
H H15 1.2339 1.237 0.9477 0.106 Uiso calc U . R 1 . .
C C16 1.2452(11) 1.1471(10) 0.9320(10) 0.095(4) Uani d U . . 1 . .
H H16 1.2891 1.1505 0.951 0.114 Uiso calc U . R 1 . .
C C17 1.2121(10) 1.0881(10) 0.9030(9) 0.086(4) Uani d U . . 1 . .
H H17 1.2355 1.0526 0.8997 0.103 Uiso calc U . R 1 . .
C C18 1.0922(9) 0.9872(9) 0.8889(7) 0.060(3) Uani d U . . 1 . .
C C19 1.0937(9) 1.0145(8) 0.9388(7) 0.059(3) Uani d U . . 1 . .
H H19 1.1119 1.0558 0.9541 0.071 Uiso calc U . R 1 . .
C C20 1.0691(9) 0.9845(9) 0.9705(7) 0.066(4) Uani d U . . 1 . .
H H20 1.0669 1.0073 1.0049 0.079 Uiso calc U . R 1 . .
C C21 1.0487(11) 0.9241(10) 0.9528(8) 0.087(4) Uani d U . . 1 . .
H H21 1.0313 0.9036 0.9735 0.104 Uiso calc U . R 1 . .
C C22 1.0544(12) 0.8938(11) 0.9034(9) 0.097(4) Uani d U . . 1 . .
H H22 1.0494 0.8499 0.8923 0.116 Uiso calc U . R 1 . .
C C23 1.0678(11) 0.9283(10) 0.8684(9) 0.089(4) Uani d U . . 1 . .
H H23 1.0594 0.9096 0.8307 0.107 Uiso calc U . R 1 . .
C C24 1.0560(9) 0.9614(8) 0.6496(7) 0.054(3) Uani d U . . 1 . .
H H24 1.1018 0.9536 0.6614 0.064 Uiso calc U . R 1 . .
C C25 1.0519(11) 1.0099(9) 0.6160(8) 0.069(3) Uani d U . . 1 . .
C C26 1.1087(11) 1.0417(9) 0.6217(8) 0.077(4) Uani d U . . 1 . .
H H26 1.1476 1.0324 0.6443 0.092 Uiso calc U . R 1 . .
C C27 1.1074(11) 1.0890(10) 0.5929(8) 0.084(4) Uani d U . . 1 . .
H H27 1.1446 1.1133 0.5971 0.101 Uiso calc U . R 1 . .
C C28 1.0503(11) 1.0972(10) 0.5593(9) 0.087(4) Uani d U . . 1 . .
H H28 1.0488 1.1276 0.5393 0.104 Uiso calc U . R 1 . .
C C29 0.9951(12) 1.0648(10) 0.5523(8) 0.087(4) Uani d U . . 1 . .
H H29 0.9564 1.0735 0.5292 0.105 Uiso calc U . R 1 . .
C C30 0.9966(11) 1.0173(10) 0.5805(8) 0.078(4) Uani d U . . 1 . .
H H30 0.9596 0.9917 0.5745 0.094 Uiso calc U . R 1 . .
C C31 1.0210(9) 0.8966(9) 0.6166(7) 0.060(3) Uani d U . . 1 . .
C C32 0.9876(9) 0.8643(9) 0.6378(8) 0.067(3) Uani d U . . 1 . .
H H32 0.9811 0.883 0.6716 0.08 Uiso calc U . R 1 . .
C C33 0.9618(10) 0.8023(10) 0.6101(8) 0.080(4) Uani d U . . 1 . .
H H33 0.9374 0.7798 0.6244 0.096 Uiso calc U . R 1 . .
C C34 0.9735(10) 0.7775(11) 0.5637(9) 0.085(4) Uani d U . . 1 . .
H H34 0.9557 0.7367 0.545 0.102 Uiso calc U . R 1 . .
C C35 1.0090(10) 0.8062(9) 0.5409(8) 0.077(4) Uani d U . . 1 . .
H H35 1.0158 0.7865 0.5074 0.093 Uiso calc U . R 1 . .
C C36 1.0355(9) 0.8679(9) 0.5701(7) 0.065(3) Uani d U . . 1 . .
H H36 1.0631 0.8888 0.5574 0.078 Uiso calc U . R 1 . .
C C37 1.2415(8) 0.8387(7) 0.7538(7) 0.043(2) Uani d U . . 1 . .
C C38 1.2683(8) 0.8237(8) 0.8014(7) 0.054(3) Uani d U . . 1 . .
C C39 1.3007(9) 0.7697(8) 0.7995(8) 0.063(3) Uani d U . . 1 . .
H H39 1.3226 0.7593 0.8324 0.076 Uiso calc U . R 1 . .
C C40 1.3013(10) 0.7316(9) 0.7509(8) 0.073(3) Uani d U . . 1 . .
C C41 1.2714(9) 0.7443(9) 0.7036(8) 0.069(4) Uani d U . . 1 . .
H H41 1.2714 0.7162 0.6706 0.083 Uiso calc U . R 1 . .
C C42 1.2388(8) 0.8008(8) 0.7018(7) 0.057(3) Uani d U . . 1 . .
C C43 1.3313(11) 0.6707(10) 0.7495(9) 0.099(6) Uani d U . . 1 . .
H H43A 1.3026 0.6404 0.7541 0.148 Uiso calc U . R 1 . .
H H43B 1.3712 0.6766 0.779 0.148 Uiso calc U . R 1 . .
H H43C 1.3395 0.6557 0.7146 0.148 Uiso calc U . R 1 . .
C C44 1.2051(10) 0.8176(9) 0.6507(7) 0.071(3) Uani d U . . 1 . .
H H44 1.1719 0.845 0.6591 0.085 Uiso calc U . R 1 . .
C C45 1.2468(12) 0.8556(12) 0.6309(9) 0.090(3) Uani d U . . 1 . .
C C46 1.3050(12) 0.8392(12) 0.6251(9) 0.097(4) Uani d U . . 1 . .
H H46 1.3219 0.804 0.6368 0.117 Uiso calc U . R 1 . .
C C47 1.3408(13) 0.8725(13) 0.6023(10) 0.107(4) Uani d U . . 1 . .
H H47 1.3783 0.8586 0.5945 0.128 Uiso calc U . R 1 . .
C C48 1.3177(13) 0.9229(13) 0.5935(10) 0.111(5) Uani d U . . 1 . .
H H48 1.3415 0.9452 0.5786 0.133 Uiso calc U . R 1 . .
C C49 1.2661(13) 0.9501(13) 0.6014(10) 0.110(4) Uani d U . . 1 . .
H H49 1.2575 0.9905 0.597 0.131 Uiso calc U . R 1 . .
C C50 1.2219(12) 0.9105(12) 0.6185(9) 0.101(4) Uani d U . . 1 . .
H H50 1.1814 0.922 0.6204 0.121 Uiso calc U . R 1 . .
C C51 1.1701(10) 0.7623(10) 0.6062(8) 0.087(4) Uani d U . D 1 . .
C C52 1.1747(11) 0.7474(10) 0.5539(8) 0.099(4) Uani d U . D 1 . .
H H52 1.2045 0.7702 0.545 0.119 Uiso calc U . R 1 . .
C C276 0.4722(12) -0.0073(12) 0.5627(10) 0.109(5) Uani d U . . 1 . .
H H276 0.491 -0.0425 0.5477 0.131 Uiso calc U . R 1 . .
C C53 1.1359(11) 0.6992(11) 0.5145(10) 0.111(5) Uani d U . D 1 . .
H H53 1.1366 0.6922 0.478 0.133 Uiso calc U . R 1 . .
C C54 1.0970(12) 0.6618(12) 0.5267(9) 0.110(5) Uani d U . D 1 . .
H H54 1.0729 0.6268 0.5006 0.132 Uiso calc U . R 1 . .
C C55 1.0949(12) 0.6776(11) 0.5786(9) 0.112(5) Uani d U . D 1 . .
H H55 1.0672 0.6526 0.5878 0.135 Uiso calc U . R 1 . .
C C56 1.1295(11) 0.7271(10) 0.6197(9) 0.101(4) Uani d U . D 1 . .
H H56 1.1252 0.7361 0.6551 0.121 Uiso calc U . R 1 . .
C C57 1.2670(11) 0.8664(9) 0.8544(8) 0.074(3) Uani d U . . 1 . .
H H57 1.2306 0.892 0.8442 0.089 Uiso calc U . R 1 . .
C C58 1.3230(12) 0.9119(10) 0.8824(9) 0.088(4) Uani d U . . 1 . .
C C59 1.3768(12) 0.9103(11) 0.8706(9) 0.096(4) Uani d U . . 1 . .
H H59 1.3832 0.8776 0.8428 0.115 Uiso calc U . R 1 . .
C C60 1.4264(13) 0.9597(11) 0.9010(10) 0.105(5) Uani d U . . 1 . .
H H60 1.4641 0.9622 0.8913 0.126 Uiso calc U . R 1 . .
C C61 1.4177(12) 1.0003(12) 0.9417(10) 0.110(5) Uani d U . D 1 . .
H H61 1.4519 1.0304 0.9616 0.133 Uiso calc U . R 1 . .
C C62 1.3644(12) 1.0053(11) 0.9600(10) 0.107(5) Uani d U . D 1 . .
H H62 1.3606 1.0374 0.9894 0.129 Uiso calc U . R 1 . .
C C63 1.3168(12) 0.9574(10) 0.9301(9) 0.097(4) Uani d U . . 1 . .
H H63 1.2801 0.9547 0.9411 0.117 Uiso calc U . R 1 . .
C C64 1.2524(11) 0.8359(9) 0.8918(8) 0.098(4) Uani d U . D 1 . .
C C65 1.2965(12) 0.8215(8) 0.9361(7) 0.105(4) Uani d U . D 1 . .
H H65 1.3399 0.8301 0.9405 0.126 Uiso calc U . R 1 . .
C C66 1.2818(13) 0.7950(10) 0.9749(9) 0.120(5) Uani d U . D 1 . .
H H66 1.3114 0.7857 1.0054 0.144 Uiso calc U . R 1 . .
C C67 1.2172(13) 0.7851(12) 0.9605(11) 0.131(5) Uani d U . D 1 . .
H H67 1.2048 0.7601 0.9806 0.158 Uiso calc U . R 1 . .
C C68 1.1650(13) 0.8024(12) 0.9240(10) 0.132(5) Uani d U . D 1 . .
H H68 1.1224 0.8034 0.9245 0.158 Uiso calc U . R 1 . .
C C69 1.1913(12) 0.8177(12) 0.8866(10) 0.121(4) Uani d U . D 1 . .
H H69 1.1621 0.8151 0.8518 0.145 Uiso calc U . R 1 . .
C C70 0.8292(6) 0.6098(6) 0.7401(5) 0.025(2) Uani d U . . 1 . .
C C71 0.7862(6) 0.5210(7) 0.7448(5) 0.027(2) Uani d U . . 1 . .
H H71 0.7823 0.4793 0.7466 0.032 Uiso calc U . R 1 . .
C C72 0.7413(7) 0.5597(6) 0.7416(5) 0.025(2) Uani d U . . 1 . .
H H72 0.6994 0.5521 0.7421 0.03 Uiso calc U . R 1 . .
C C73 0.7367(7) 0.6705(6) 0.7375(5) 0.028(2) Uani d U . . 1 . .
C C74 0.7406(8) 0.7108(7) 0.7862(6) 0.041(3) Uani d U . . 1 . .
C C75 0.7081(8) 0.7650(7) 0.7853(6) 0.044(3) Uani d U . . 1 . .
H H75 0.7089 0.7932 0.8185 0.052 Uiso calc U . R 1 . .
C C76 0.6758(8) 0.7770(8) 0.7377(6) 0.046(3) Uani d U . . 1 . .
C C77 0.6703(7) 0.7359(7) 0.6902(6) 0.039(3) Uani d U . . 1 . .
H H77 0.6459 0.745 0.6573 0.047 Uiso calc U . R 1 . .
C C78 0.6992(7) 0.6807(7) 0.6879(6) 0.035(2) Uani d U . . 1 . .
C C79 0.6469(9) 0.8389(8) 0.7391(7) 0.064(5) Uani d U . . 1 . .
H H79A 0.6303 0.844 0.7021 0.096 Uiso calc U . R 1 . .
H H79B 0.6793 0.8724 0.7609 0.096 Uiso calc U . R 1 . .
H H79C 0.6124 0.8402 0.7554 0.096 Uiso calc U . R 1 . .
C C80 0.6980(7) 0.6361(7) 0.6347(6) 0.039(2) Uani d U . . 1 . .
H H80 0.7082 0.5955 0.6436 0.047 Uiso calc U . R 1 . .
C C81 0.6315(8) 0.6251(8) 0.5936(6) 0.046(3) Uani d U . . 1 . .
C C82 0.5894(9) 0.5826(9) 0.5992(7) 0.061(3) Uani d U . . 1 . .
H H82 0.6009 0.5626 0.6281 0.073 Uiso calc U . R 1 . .
C C83 0.5277(10) 0.5702(10) 0.5593(8) 0.074(4) Uani d U . . 1 . .
H H83 0.497 0.5433 0.5631 0.088 Uiso calc U . R 1 . .
C C84 0.5127(10) 0.5964(9) 0.5167(8) 0.072(4) Uani d U . . 1 . .
H H84 0.4719 0.5874 0.4908 0.087 Uiso calc U . R 1 . .
C C85 0.5558(9) 0.6360(9) 0.5104(7) 0.062(3) Uani d U . . 1 . .
H H85 0.5454 0.6543 0.4804 0.075 Uiso calc U . R 1 . .
C C86 0.6151(8) 0.6485(8) 0.5490(6) 0.050(3) Uani d U . . 1 . .
H H86 0.6455 0.6746 0.544 0.06 Uiso calc U . R 1 . .
C C87 0.7462(8) 0.6511(8) 0.6106(6) 0.050(3) Uani d U . . 1 . .
C C88 0.7622(8) 0.6062(8) 0.5722(6) 0.048(3) Uani d U . . 1 . .
H H88 0.7433 0.5654 0.5632 0.058 Uiso calc U . R 1 . .
C C89 0.8043(9) 0.6184(9) 0.5467(7) 0.060(3) Uani d U . . 1 . .
H H89 0.8156 0.5853 0.5222 0.071 Uiso calc U . R 1 . .
C C90 0.8311(10) 0.6776(10) 0.5556(8) 0.078(4) Uani d U . . 1 . .
H H90 0.8608 0.6861 0.5383 0.094 Uiso calc U . R 1 . .
C C91 0.8110(10) 0.7246(10) 0.5921(8) 0.082(4) Uani d U . . 1 . .
H H91 0.8246 0.7666 0.5975 0.098 Uiso calc U . R 1 . .
C C92 0.7714(9) 0.7093(9) 0.6204(8) 0.071(3) Uani d U . . 1 . .
H H92 0.762 0.7408 0.6473 0.085 Uiso calc U . R 1 . .
C C93 0.7797(9) 0.6952(8) 0.8396(6) 0.058(3) Uani d U . . 1 . .
H H93 0.81 0.6649 0.8299 0.069 Uiso calc U . R 1 . .
C C94 0.7384(11) 0.6633(10) 0.8633(8) 0.075(3) Uani d U . . 1 . .
C C95 0.6793(11) 0.6710(10) 0.8592(8) 0.083(4) Uani d U . . 1 . .
H H95 0.6582 0.6985 0.8388 0.1 Uiso calc U . R 1 . .
C C96 0.6451(12) 0.6396(11) 0.8842(9) 0.094(4) Uani d U . . 1 . .
H H96 0.6014 0.6448 0.8789 0.113 Uiso calc U . R 1 . .
C C97 0.6726(13) 0.6055(12) 0.9129(9) 0.100(4) Uani d U . . 1 . .
H H97 0.6486 0.5856 0.9294 0.12 Uiso calc U . R 1 . .
C C98 0.7322(13) 0.5951(11) 0.9219(9) 0.099(4) Uani d U . . 1 . .
H H98 0.7517 0.5697 0.9451 0.118 Uiso calc U . R 1 . .
C C99 0.7659(12) 0.6230(10) 0.8958(8) 0.090(4) Uani d U . . 1 . .
H H99 0.8089 0.6147 0.9001 0.108 Uiso calc U . R 1 . .
C C100 0.8192(10) 0.7517(9) 0.8799(7) 0.067(3) Uani d U . . 1 . .
C C101 0.8051(10) 0.7831(9) 0.9246(7) 0.074(4) Uani d U . . 1 . .
H H101 0.7665 0.772 0.93 0.088 Uiso calc U . R 1 . .
C C102 0.8448(11) 0.8304(10) 0.9624(8) 0.084(4) Uani d U . . 1 . .
H H102 0.8354 0.8505 0.9947 0.101 Uiso calc U . R 1 . .
C C103 0.8998(11) 0.8483(10) 0.9519(8) 0.086(4) Uani d U . . 1 . .
H H103 0.9284 0.8805 0.9778 0.103 Uiso calc U . R 1 . .
C C104 0.9126(11) 0.8206(10) 0.9060(8) 0.088(4) Uani d U . . 1 . .
H H104 0.948 0.8356 0.898 0.106 Uiso calc U . R 1 . .
C C105 0.8734(10) 0.7693(10) 0.8697(8) 0.078(4) Uani d U . . 1 . .
H H105 0.884 0.7471 0.8386 0.094 Uiso calc U . R 1 . .
C C106 0.8988(7) 0.5260(7) 0.7493(6) 0.032(2) Uani d U . . 1 . .
C C107 0.9144(7) 0.5011(8) 0.7027(6) 0.042(2) Uani d U . . 1 . .
C C108 0.9712(8) 0.4749(8) 0.7075(6) 0.052(3) Uani d U . . 1 . .
H H108 0.9822 0.4563 0.6757 0.062 Uiso calc U . R 1 . .
C C109 1.0119(8) 0.4754(9) 0.7573(7) 0.060(3) Uani d U . . 1 . .
C C110 0.9961(8) 0.5016(8) 0.8024(7) 0.053(3) Uani d U . . 1 . .
H H110 1.0258 0.5027 0.8367 0.064 Uiso calc U . R 1 . .
C C111 0.9394(7) 0.5269(8) 0.8017(6) 0.042(2) Uani d U . . 1 . .
C C112 1.0763(9) 0.4479(11) 0.7612(8) 0.089(6) Uani d U . . 1 . .
H H11A 1.1025 0.4577 0.7993 0.134 Uiso calc U . R 1 . .
H H11B 1.0977 0.4657 0.74 0.134 Uiso calc U . R 1 . .
H H11C 1.0697 0.403 0.7469 0.134 Uiso calc U . R 1 . .
C C113 0.9214(8) 0.5538(7) 0.8522(6) 0.043(2) Uani d U . . 1 . .
H H113 0.8773 0.5664 0.8398 0.052 Uiso calc U . R 1 . .
C C114 0.9182(8) 0.5041(8) 0.8824(6) 0.045(3) Uani d U . . 1 . .
C C115 0.8595(8) 0.4778(8) 0.8794(6) 0.050(3) Uani d U . . 1 . .
H H115 0.8213 0.4905 0.8588 0.06 Uiso calc U . R 1 . .
C C116 0.8587(9) 0.4331(8) 0.9071(6) 0.052(3) Uani d U . . 1 . .
H H116 0.8187 0.4147 0.9041 0.062 Uiso calc U . R 1 . .
C C117 0.9102(9) 0.4138(8) 0.9380(7) 0.055(3) Uani d U . . 1 . .
H H117 0.907 0.3831 0.9566 0.065 Uiso calc U . R 1 . .
C C118 0.9676(9) 0.4396(8) 0.9418(6) 0.050(3) Uani d U . . 1 . .
H H118 1.0052 0.4262 0.9627 0.06 Uiso calc U . R 1 . .
C C119 0.9715(8) 0.4864(7) 0.9146(6) 0.045(3) Uani d U . . 1 . .
H H119 1.0116 0.5055 0.9188 0.054 Uiso calc U . R 1 . .
C C120 0.9614(8) 0.6114(8) 0.8879(7) 0.051(3) Uani d U . . 1 . .
C C121 0.9573(9) 0.6319(8) 0.9402(7) 0.058(3) Uani d U . . 1 . .
H H121 0.9317 0.6091 0.9533 0.07 Uiso calc U . R 1 . .
C C122 0.9929(9) 0.6890(9) 0.9743(8) 0.071(4) Uani d U . . 1 . .
H H122 0.9922 0.7037 1.0107 0.085 Uiso calc U . R 1 . .
C C123 1.0277(10) 0.7214(10) 0.9533(9) 0.074(4) Uani d U . . 1 . .
H H123 1.0509 0.7591 0.9752 0.089 Uiso calc U . R 1 . .
C C124 1.0294(9) 0.7008(9) 0.9020(8) 0.071(4) Uani d U . . 1 . .
H H124 1.0538 0.7241 0.8882 0.085 Uiso calc U . R 1 . .
C C125 0.9959(8) 0.6457(8) 0.8689(8) 0.057(3) Uani d U . . 1 . .
H H125 0.9972 0.6321 0.8325 0.069 Uiso calc U . R 1 . .
C C126 0.8686(8) 0.4971(9) 0.6465(6) 0.052(3) Uani d U . . 1 . .
H H126 0.84 0.5309 0.6524 0.063 Uiso calc U . R 1 . .
C C127 0.8242(11) 0.4367(10) 0.6240(7) 0.071(3) Uani d U . . 1 . .
C C128 0.8524(12) 0.3805(10) 0.6197(8) 0.087(4) Uani d U . . 1 . .
H H128 0.8968 0.3772 0.6307 0.104 Uiso calc U . R 1 . .
C C129 0.8021(13) 0.3237(12) 0.5944(9) 0.094(4) Uani d U . . 1 . .
H H129 0.8146 0.2829 0.5855 0.113 Uiso calc U . R 1 . .
C C130 0.7439(13) 0.3338(12) 0.5863(9) 0.097(4) Uani d U . . 1 . .
H H130 0.716 0.2974 0.5737 0.117 Uiso calc U . R 1 . .
C C131 0.7163(13) 0.3843(11) 0.5920(9) 0.094(4) Uani d U . . 1 . .
H H131 0.6718 0.3858 0.5845 0.113 Uiso calc U . R 1 . .
C C132 0.7622(11) 0.4411(11) 0.6119(8) 0.081(4) Uani d U . . 1 . .
H H132 0.7463 0.4809 0.6158 0.097 Uiso calc U . R 1 . .
C C133 0.8995(9) 0.5130(9) 0.6087(7) 0.060(3) Uani d U . . 1 . .
C C134 0.8871(9) 0.4815(10) 0.5552(7) 0.066(3) Uani d U . . 1 . .
H H134 0.8583 0.4457 0.5407 0.079 Uiso calc U . R 1 . .
C C135 0.9174(9) 0.5024(11) 0.5214(8) 0.072(4) Uani d U . . 1 . .
H H135 0.9125 0.4787 0.4855 0.086 Uiso calc U . R 1 . .
C C136 0.9537(10) 0.5571(11) 0.5415(8) 0.083(4) Uani d U . . 1 . .
H H136 0.9729 0.57 0.5179 0.099 Uiso calc U . R 1 . .
C C137 0.9657(10) 0.5974(11) 0.5956(8) 0.080(4) Uani d U . . 1 . .
H H137 0.9879 0.6372 0.6076 0.096 Uiso calc U . R 1 . .
C C138 0.9405(9) 0.5700(10) 0.6270(8) 0.073(4) Uani d U . . 1 . .
H H138 0.951 0.5903 0.6645 0.088 Uiso calc U . R 1 . .
C C139 0.6515(6) 0.1160(6) 0.7484(6) 0.027(2) Uani d U . . 1 . .
C C140 0.7417(7) 0.0693(6) 0.7521(6) 0.029(2) Uani d U . . 1 . .
H H140 0.784 0.0624 0.7525 0.035 Uiso calc U . R 1 . .
C C141 0.6992(6) 0.0293(6) 0.7548(6) 0.030(2) Uani d U . . 1 . .
H H141 0.7057 -0.0119 0.7577 0.036 Uiso calc U . R 1 . .
C C142 0.5846(7) 0.0306(6) 0.7519(6) 0.030(2) Uani d U . . 1 . .
C C143 0.5723(7) 0.0331(7) 0.8005(6) 0.035(2) Uani d U . . 1 . .
C C144 0.5173(7) 0.0055(7) 0.7994(6) 0.041(3) Uani d U . . 1 . .
H H144 0.5085 0.0074 0.8326 0.05 Uiso calc U . R 1 . .
C C145 0.4729(7) -0.0258(8) 0.7503(6) 0.043(3) Uani d U . . 1 . .
C C146 0.4878(7) -0.0286(7) 0.7045(6) 0.043(3) Uani d U . . 1 . .
H H146 0.4587 -0.0511 0.6713 0.052 Uiso calc U . R 1 . .
C C147 0.5435(7) -0.0006(7) 0.7020(6) 0.038(2) Uani d U . . 1 . .
C C148 0.4122(8) -0.0538(9) 0.7505(6) 0.060(5) Uani d U . . 1 . .
H H14A 0.3769 -0.0355 0.7289 0.09 Uiso calc U . R 1 . .
H H14B 0.4105 -0.0458 0.7879 0.09 Uiso calc U . R 1 . .
H H14C 0.4092 -0.0985 0.7349 0.09 Uiso calc U . R 1 . .
C C149 0.5558(8) -0.0008(8) 0.6493(6) 0.046(2) Uani d U . . 1 . .
H H149 0.593 0.0296 0.6592 0.055 Uiso calc U . R 1 . .
C C150 0.5766(10) -0.0625(9) 0.6230(7) 0.062(3) Uani d U . . 1 . .
C C151 0.5474(10) -0.1186(9) 0.6151(8) 0.074(4) Uani d U . . 1 . .
H H151 0.5124 -0.1229 0.628 0.089 Uiso calc U . R 1 . .
C C152 0.5717(11) -0.1730(10) 0.5859(8) 0.082(4) Uani d U . . 1 . .
H H152 0.5483 -0.2121 0.5729 0.099 Uiso calc U . R 1 . .
C C153 0.6253(11) -0.1657(11) 0.5788(9) 0.086(4) Uani d U . . 1 . .
H H153 0.6436 -0.2021 0.5652 0.103 Uiso calc U . R 1 . .
C C154 0.6573(11) -0.1136(11) 0.5882(8) 0.086(4) Uani d U . . 1 . .
H H154 0.6952 -0.1115 0.5786 0.103 Uiso calc U . R 1 . .
C C155 0.6339(10) -0.0613(10) 0.6127(8) 0.076(4) Uani d U . . 1 . .
H H155 0.6582 -0.0228 0.6229 0.091 Uiso calc U . R 1 . .
C C156 0.5032(10) 0.0236(10) 0.6114(8) 0.074(4) Uani d U . . 1 . .
C C157 0.4066(13) 0.0068(13) 0.5253(10) 0.122(5) Uani d U . . 1 . .
H H157 0.3756 -0.0226 0.4984 0.146 Uiso calc U . R 1 . .
C C158 0.4032(13) 0.0700(13) 0.5395(11) 0.121(5) Uani d U . . 1 . .
H H158 0.3783 0.0904 0.5139 0.146 Uiso calc U . R 1 . .
C C159 0.4368(12) 0.1038(12) 0.5921(11) 0.116(5) Uani d U . . 1 . .
H H159 0.43 0.1463 0.6026 0.139 Uiso calc U . R 1 . .
C C160 0.4791(11) 0.0788(11) 0.6294(10) 0.098(5) Uani d U . . 1 . .
H H160 0.4916 0.0992 0.6669 0.118 Uiso calc U . R 1 . .
C C161 0.6194(7) 0.0713(8) 0.8550(6) 0.044(2) Uani d U . . 1 . .
H H161 0.6434 0.1026 0.8454 0.053 Uiso calc U . R 1 . .
C C162 0.6666(8) 0.0330(8) 0.8820(7) 0.053(3) Uani d U . . 1 . .
C C163 0.6620(9) -0.0306(9) 0.8710(8) 0.065(4) Uani d U . . 1 . .
H H163 0.6264 -0.0533 0.8433 0.078 Uiso calc U . R 1 . .
C C164 0.7077(9) -0.0617(10) 0.8992(8) 0.075(4) Uani d U . . 1 . .
H H164 0.7055 -0.1056 0.8892 0.09 Uiso calc U . R 1 . .
C C165 0.7583(9) -0.0284(10) 0.9434(8) 0.075(4) Uani d U . . 1 . .
H H165 0.7885 -0.0499 0.9645 0.09 Uiso calc U . R 1 . .
C C166 0.7638(9) 0.0339(9) 0.9557(8) 0.068(4) Uani d U . . 1 . .
H H166 0.7985 0.0565 0.9843 0.081 Uiso calc U . R 1 . .
C C167 0.7188(8) 0.0637(9) 0.9263(7) 0.058(4) Uani d U . . 1 . .
H H167 0.7224 0.1076 0.936 0.07 Uiso calc U . R 1 . .
C C168 0.5836(8) 0.1075(8) 0.8924(7) 0.047(3) Uani d U . . 1 . .
C C169 0.5777(8) 0.0887(8) 0.9364(6) 0.049(3) Uani d U . . 1 . .
H H169 0.5956 0.0519 0.9436 0.059 Uiso calc U . R 1 . .
C C170 0.5463(8) 0.1221(8) 0.9707(7) 0.057(3) Uani d U . . 1 . .
H H170 0.5436 0.1095 1.0017 0.068 Uiso calc U . R 1 . .
C C171 0.5190(9) 0.1747(9) 0.9580(7) 0.062(3) Uani d U . . 1 . .
H H171 0.4947 0.197 0.9792 0.075 Uiso calc U . R 1 . .
C C172 0.5266(9) 0.1947(9) 0.9153(7) 0.062(3) Uani d U . . 1 . .
H H172 0.5104 0.2323 0.9085 0.075 Uiso calc U . R 1 . .
C C173 0.5576(8) 0.1603(8) 0.8826(7) 0.055(3) Uani d U . . 1 . .
H H173 0.5611 0.1735 0.852 0.066 Uiso calc U . R 1 . .
C C174 0.7404(7) 0.1797(7) 0.7450(6) 0.034(2) Uani d U . . 1 . .
C C175 0.7349(8) 0.1910(7) 0.6971(7) 0.051(3) Uani d U . . 1 . .
C C176 0.7652(8) 0.2471(7) 0.6959(7) 0.050(3) Uani d U . . 1 . .
H H176 0.7639 0.2557 0.6623 0.06 Uiso calc U . R 1 . .
C C177 0.7969(8) 0.2892(7) 0.7451(6) 0.045(3) Uani d U . . 1 . .
C C178 0.8010(7) 0.2763(7) 0.7929(6) 0.035(3) Uani d U . . 1 . .
H H178 0.8221 0.306 0.8257 0.042 Uiso calc U . R 1 . .
C C179 0.7751(7) 0.2205(6) 0.7957(6) 0.034(2) Uani d U . . 1 . .
C C180 0.8279(9) 0.3497(8) 0.7415(7) 0.064(5) Uani d U . . 1 . .
H H18A 0.8461 0.3764 0.7781 0.096 Uiso calc U . R 1 . .
H H18B 0.7958 0.3712 0.7198 0.096 Uiso calc U . R 1 . .
H H18C 0.8613 0.3398 0.7243 0.096 Uiso calc U . R 1 . .
C C181 0.7836(8) 0.2054(7) 0.8500(6) 0.042(2) Uani d U . . 1 . .
H H181 0.752 0.17 0.8426 0.05 Uiso calc U . R 1 . .
C C182 0.8470(8) 0.1815(8) 0.8695(6) 0.047(3) Uani d U . . 1 . .
C C183 0.9029(8) 0.2100(8) 0.8711(6) 0.050(3) Uani d U . . 1 . .
H H183 0.9015 0.2451 0.8565 0.059 Uiso calc U . R 1 . .
C C184 0.9616(9) 0.1887(9) 0.8934(7) 0.063(3) Uani d U . . 1 . .
H H184 0.9998 0.2097 0.8953 0.075 Uiso calc U . R 1 . .
C C185 0.9627(10) 0.1366(9) 0.9127(8) 0.072(4) Uani d U . . 1 . .
H H185 1.0022 0.1205 0.9262 0.086 Uiso calc U . R 1 . .
C C186 0.9113(10) 0.1087(9) 0.9130(8) 0.070(4) Uani d U . . 1 . .
H H186 0.9136 0.0737 0.9278 0.084 Uiso calc U . R 1 . .
C C187 0.8508(9) 0.1311(8) 0.8909(7) 0.059(3) Uani d U . . 1 . .
H H187 0.8133 0.1107 0.8911 0.071 Uiso calc U . R 1 . .
C C188 0.7676(9) 0.2558(8) 0.8898(7) 0.051(3) Uani d U . . 1 . .
C C189 0.8090(9) 0.2897(8) 0.9369(7) 0.058(3) Uani d U . . 1 . .
H H189 0.8525 0.2826 0.9443 0.07 Uiso calc U . R 1 . .
C C190 0.7903(10) 0.3349(9) 0.9752(8) 0.069(4) Uani d U . . 1 . .
H H190 0.8204 0.3596 1.0067 0.083 Uiso calc U . R 1 . .
C C191 0.7261(10) 0.3418(10) 0.9649(9) 0.078(4) Uani d U . . 1 . .
H H191 0.7122 0.3713 0.9904 0.094 Uiso calc U . R 1 . .
C C192 0.6799(11) 0.3058(10) 0.9169(8) 0.080(4) Uani d U . . 1 . .
H H192 0.6361 0.3121 0.9098 0.096 Uiso calc U . R 1 . .
C C193 0.7014(9) 0.2616(9) 0.8813(8) 0.069(4) Uani d U . . 1 . .
H H193 0.6717 0.2349 0.8508 0.082 Uiso calc U . R 1 . .
C C194 0.7029(11) 0.1435(10) 0.6440(8) 0.083(3) Uani d U . . 1 . .
H H194 0.6822 0.11 0.6538 0.099 Uiso calc U . R 1 . .
C C195 0.7473(11) 0.1134(10) 0.6151(9) 0.103(4) Uani d U . D 1 . .
C C196 0.7762(10) 0.0595(10) 0.6153(9) 0.120(5) Uani d U . D 1 . .
H H196 0.7688 0.0392 0.6408 0.144 Uiso calc U . R 1 . .
C C197 0.8142(12) 0.0279(12) 0.5862(9) 0.127(5) Uani d U . D 1 . .
H H197 0.8301 -0.0106 0.5906 0.153 Uiso calc U . R 1 . .
C C198 0.8266(14) 0.0580(12) 0.5501(11) 0.136(5) Uani d U . D 1 . .
H H198 0.8558 0.0415 0.5315 0.163 Uiso calc U . R 1 . .
C C199 0.7976(13) 0.1127(12) 0.5393(10) 0.129(5) Uani d U . D 1 . .
H H199 0.8007 0.1298 0.5106 0.155 Uiso calc U . R 1 . .
C C200 0.7635(12) 0.1387(12) 0.5763(9) 0.119(4) Uani d U . D 1 . .
H H200 0.7498 0.1787 0.5747 0.143 Uiso calc U . R 1 . .
C C201 0.6528(12) 0.1711(10) 0.6107(9) 0.112(4) Uani d U . D 1 . .
C C202 0.6217(12) 0.1423(12) 0.5563(9) 0.148(6) Uani d U . D 1 . .
H H202 0.6388 0.1065 0.54 0.177 Uiso calc U . R 1 . .
C C203 0.5662(13) 0.1620(12) 0.5232(11) 0.165(6) Uani d U . D 1 . .
H H203 0.5479 0.1414 0.486 0.198 Uiso calc U . R 1 . .
C C204 0.5402(14) 0.2136(13) 0.5484(11) 0.161(6) Uani d U . D 1 . .
H H204 0.5003 0.2251 0.5294 0.194 Uiso calc U . R 1 . .
C C205 0.5708(13) 0.2469(13) 0.5989(10) 0.145(6) Uani d U . D 1 . .
H H205 0.5592 0.2866 0.6137 0.174 Uiso calc U . R 1 . .
C C206 0.6197(12) 0.2196(11) 0.6276(11) 0.129(5) Uani d U . D 1 . .
H H206 0.633 0.2372 0.6657 0.155 Uiso calc U . R 1 . .
C C207 0.3273(6) 0.3959(6) 0.7481(6) 0.025(2) Uani d U . . 1 . .
C C208 0.2818(6) 0.4829(7) 0.7514(6) 0.029(2) Uani d U . . 1 . .
H H208 0.2746 0.5248 0.7513 0.035 Uiso calc U . R 1 . .
C C209 0.2397(6) 0.4405(6) 0.7545(5) 0.027(2) Uani d U . . 1 . .
H H209 0.1988 0.4471 0.7582 0.033 Uiso calc U . R 1 . .
C C210 0.2433(6) 0.3297(6) 0.7547(5) 0.023(2) Uani d U . . 1 . .
C C211 0.2158(6) 0.2847(7) 0.7065(6) 0.029(2) Uani d U . . 1 . .
C C212 0.1898(7) 0.2292(7) 0.7124(6) 0.038(3) Uani d U . . 1 . .
H H212 0.1707 0.1972 0.6807 0.046 Uiso calc U . R 1 . .
C C213 0.1914(8) 0.2204(7) 0.7619(6) 0.043(3) Uani d U . . 1 . .
C C214 0.2190(7) 0.2678(7) 0.8080(6) 0.036(3) Uani d U . . 1 . .
H H214 0.2208 0.2617 0.8425 0.043 Uiso calc U . R 1 . .
C C215 0.2437(7) 0.3228(7) 0.8054(6) 0.031(2) Uani d U . . 1 . .
C C216 0.1654(10) 0.1602(8) 0.7663(7) 0.067(5) Uani d U . . 1 . .
H H21A 0.1611 0.1283 0.7327 0.1 Uiso calc U . R 1 . .
H H21B 0.1238 0.1655 0.7721 0.1 Uiso calc U . R 1 . .
H H21C 0.1942 0.1476 0.7971 0.1 Uiso calc U . R 1 . .
C C217 0.2734(7) 0.3738(7) 0.8576(6) 0.039(2) Uani d U . . 1 . .
H H217 0.29 0.4082 0.8459 0.047 Uiso calc U . R 1 . .
C C218 0.2272(8) 0.4009(8) 0.8857(7) 0.050(3) Uani d U . . 1 . .
C C219 0.1677(9) 0.3816(9) 0.8761(8) 0.064(4) Uani d U . . 1 . .
H H219 0.1507 0.3462 0.847 0.077 Uiso calc U . R 1 . .
C C220 0.1287(10) 0.4087(10) 0.9050(8) 0.078(4) Uani d U . . 1 . .
H H220 0.087 0.3907 0.8964 0.093 Uiso calc U . R 1 . .
C C221 0.1481(9) 0.4597(10) 0.9447(8) 0.079(4) Uani d U . . 1 . .
H H221 0.1202 0.4787 0.9638 0.095 Uiso calc U . R 1 . .
C C222 0.2064(9) 0.4836(10) 0.9573(8) 0.079(4) Uani d U . . 1 . .
H H222 0.2212 0.52 0.9857 0.094 Uiso calc U . R 1 . .
C C223 0.2459(9) 0.4553(9) 0.9289(7) 0.067(4) Uani d U . . 1 . .
H H223 0.2879 0.473 0.9388 0.081 Uiso calc U . R 1 . .
C C224 0.3304(8) 0.3533(8) 0.8959(7) 0.048(3) Uani d U . . 1 . .
C C225 0.3246(8) 0.3337(8) 0.9402(7) 0.052(3) Uani d U . . 1 . .
H H225 0.2849 0.3318 0.9467 0.062 Uiso calc U . R 1 . .
C C226 0.3814(9) 0.3160(8) 0.9766(8) 0.063(3) Uani d U . . 1 . .
H H226 0.3795 0.3019 1.0071 0.076 Uiso calc U . R 1 . .
C C227 0.4373(9) 0.3206(9) 0.9651(8) 0.066(3) Uani d U . . 1 . .
H H227 0.4743 0.31 0.9891 0.08 Uiso calc U . R 1 . .
C C228 0.4431(9) 0.3391(8) 0.9223(8) 0.065(3) Uani d U . . 1 . .
H H228 0.4825 0.3413 0.9154 0.078 Uiso calc U . R 1 . .
C C229 0.3870(8) 0.3551(8) 0.8881(7) 0.057(3) Uani d U . . 1 . .
H H229 0.3898 0.368 0.8572 0.068 Uiso calc U . R 1 . .
C C230 0.2103(7) 0.2965(7) 0.6520(6) 0.041(2) Uani d U . . 1 . .
H H230 0.2484 0.3242 0.6575 0.049 Uiso calc U . R 1 . .
C C231 0.1545(8) 0.3303(9) 0.6309(7) 0.053(3) Uani d U . . 1 . .
C C232 0.0948(8) 0.3138(9) 0.6311(7) 0.061(3) Uani d U . . 1 . .
H H232 0.0891 0.2795 0.645 0.074 Uiso calc U . R 1 . .
C C233 0.0426(9) 0.3450(10) 0.6118(8) 0.070(4) Uani d U . . 1 . .
H H233 0.0017 0.3306 0.6103 0.084 Uiso calc U . R 1 . .
C C234 0.0504(9) 0.3953(10) 0.5953(8) 0.073(4) Uani d U . . 1 . .
H H234 0.0144 0.4163 0.5814 0.087 Uiso calc U . R 1 . .
C C235 0.1117(9) 0.4187(10) 0.5979(8) 0.074(4) Uani d U . . 1 . .
H H235 0.1175 0.4562 0.5883 0.088 Uiso calc U . R 1 . .
C C236 0.1614(9) 0.3848(9) 0.6149(7) 0.064(3) Uani d U . . 1 . .
H H236 0.2023 0.3987 0.6159 0.077 Uiso calc U . R 1 . .
C C237 0.2148(9) 0.2361(8) 0.6102(7) 0.054(3) Uani d U . . 1 . .
C C238 0.2652(9) 0.2014(9) 0.6212(8) 0.065(4) Uani d U . . 1 . .
H H238 0.2967 0.2145 0.6554 0.078 Uiso calc U . R 1 . .
C C239 0.2733(10) 0.1478(10) 0.5851(8) 0.079(4) Uani d U . . 1 . .
H H239 0.307 0.1225 0.5947 0.095 Uiso calc U . R 1 . .
C C240 0.2295(11) 0.1341(11) 0.5351(9) 0.087(4) Uani d U . . 1 . .
H H240 0.2325 0.0974 0.5095 0.104 Uiso calc U . R 1 . .
C C241 0.1798(11) 0.1715(10) 0.5193(9) 0.084(4) Uani d U . . 1 . .
H H241 0.1528 0.162 0.4829 0.101 Uiso calc U . R 1 . .
C C242 0.1706(10) 0.2224(9) 0.5575(7) 0.070(4) Uani d U . . 1 . .
H H242 0.136 0.247 0.5486 0.084 Uiso calc U . R 1 . .
C C243 0.3896(6) 0.4872(7) 0.7451(6) 0.028(2) Uani d U . . 1 . .
C C244 0.4389(7) 0.5126(7) 0.7928(6) 0.036(2) Uani d U . . 1 . .
C C245 0.4892(7) 0.5447(7) 0.7883(6) 0.040(3) Uani d U . . 1 . .
H H245 0.5222 0.5637 0.8204 0.048 Uiso calc U . R 1 . .
C C246 0.4935(7) 0.5503(8) 0.7391(6) 0.043(3) Uani d U . . 1 . .
C C247 0.4441(7) 0.5217(7) 0.6917(6) 0.039(3) Uani d U . . 1 . .
H H247 0.4464 0.524 0.6571 0.046 Uiso calc U . R 1 . .
C C248 0.3927(7) 0.4905(7) 0.6956(6) 0.035(2) Uani d U . . 1 . .
C C249 0.5476(9) 0.5894(9) 0.7343(7) 0.067(5) Uani d U . . 1 . .
H H24A 0.5608 0.6249 0.7659 0.1 Uiso calc U . R 1 . .
H H24B 0.533 0.6041 0.7011 0.1 Uiso calc U . R 1 . .
H H24C 0.5834 0.5642 0.7329 0.1 Uiso calc U . R 1 . .
C C250 0.3396(7) 0.4581(7) 0.6429(6) 0.039(2) Uani d U . . 1 . .
H H250 0.3017 0.452 0.6547 0.047 Uiso calc U . R 1 . .
C C251 0.3206(8) 0.4976(8) 0.6043(6) 0.050(3) Uani d U . . 1 . .
C C252 0.2760(9) 0.5399(8) 0.6097(7) 0.060(3) Uani d U . . 1 . .
H H252 0.257 0.5416 0.6377 0.072 Uiso calc U . R 1 . .
C C253 0.2581(9) 0.5787(9) 0.5771(7) 0.066(3) Uani d U . . 1 . .
H H253 0.2277 0.6073 0.5827 0.079 Uiso calc U . R 1 . .
C C254 0.2829(9) 0.5769(9) 0.5377(7) 0.066(3) Uani d U . . 1 . .
H H254 0.269 0.6042 0.5149 0.079 Uiso calc U . R 1 . .
C C255 0.3273(9) 0.5380(8) 0.5279(7) 0.058(3) Uani d U . . 1 . .
H H255 0.3444 0.5375 0.499 0.069 Uiso calc U . R 1 . .
C C256 0.3466(8) 0.4982(8) 0.5629(6) 0.052(3) Uani d U . . 1 . .
H H256 0.3784 0.4711 0.558 0.062 Uiso calc U . R 1 . .
C C257 0.3563(7) 0.3919(8) 0.6186(6) 0.039(3) Uani d U . . 1 . .
C C258 0.3129(8) 0.3565(8) 0.5708(6) 0.043(3) Uani d U . . 1 . .
H H258 0.2758 0.3743 0.5542 0.052 Uiso calc U . R 1 . .
C C259 0.3222(8) 0.2976(8) 0.5475(7) 0.050(3) Uani d U . . 1 . .
H H259 0.2923 0.2751 0.5148 0.06 Uiso calc U . R 1 . .
C C260 0.3745(8) 0.2714(9) 0.5713(7) 0.055(3) Uani d U . . 1 . .
H H260 0.3812 0.2302 0.5552 0.066 Uiso calc U . R 1 . .
C C261 0.4178(9) 0.3039(8) 0.6186(7) 0.054(3) Uani d U . . 1 . .
H H261 0.4538 0.2851 0.6357 0.065 Uiso calc U . R 1 . .
C C262 0.4084(8) 0.3651(8) 0.6413(6) 0.043(3) Uani d U . . 1 . .
H H262 0.4391 0.3881 0.6733 0.051 Uiso calc U . R 1 . .
C C263 0.4341(8) 0.5079(8) 0.8480(6) 0.050(3) Uani d U . . 1 . .
H H263 0.4023 0.4729 0.8415 0.06 Uiso calc U . R 1 . .
C C264 0.4096(11) 0.5680(10) 0.8761(8) 0.077(3) Uani d U . . 1 . .
C C265 0.4266(11) 0.6248(11) 0.8810(9) 0.086(4) Uani d U . . 1 . .
H H265 0.4573 0.6311 0.8638 0.104 Uiso calc U . R 1 . .
C C266 0.4062(12) 0.6775(12) 0.9078(10) 0.103(4) Uani d U . . 1 . .
H H266 0.4252 0.7178 0.9137 0.124 Uiso calc U . R 1 . .
C C267 0.3608(14) 0.6675(14) 0.9235(11) 0.118(5) Uani d U . . 1 . .
H H267 0.3515 0.7014 0.9486 0.141 Uiso calc U . R 1 . .
C C268 0.3246(14) 0.6181(13) 0.9109(11) 0.119(5) Uani d U . . 1 . .
H H268 0.2834 0.6179 0.9148 0.142 Uiso calc U . R 1 . .
C C269 0.3537(12) 0.5596(12) 0.8889(10) 0.104(4) Uani d U . . 1 . .
H H269 0.335 0.5196 0.8841 0.125 Uiso calc U . R 1 . .
C C270 0.4958(9) 0.4949(8) 0.8849(7) 0.055(3) Uani d U . . 1 . .
C C271 0.5227(10) 0.5264(9) 0.9371(8) 0.075(4) Uani d U . . 1 . .
H H271 0.5034 0.5619 0.951 0.09 Uiso calc U . R 1 . .
C C272 0.5746(11) 0.5110(10) 0.9703(9) 0.092(4) Uani d U . . 1 . .
H H272 0.5908 0.5344 1.0069 0.111 Uiso calc U . R 1 . .
C C273 0.6040(11) 0.4615(10) 0.9511(9) 0.093(4) Uani d U . . 1 . .
H H273 0.639 0.4483 0.9753 0.112 Uiso calc U . R 1 . .
C C274 0.5836(10) 0.4293(10) 0.8959(8) 0.080(4) Uani d U . . 1 . .
H H274 0.6077 0.3987 0.8812 0.096 Uiso calc U . R 1 . .
C C275 0.5278(9) 0.4438(9) 0.8642(8) 0.063(4) Uani d U . . 1 . .
H H275 0.5101 0.4197 0.828 0.075 Uiso calc U . R 1 . .
N N1 1.1411(5) 0.9623(5) 0.7526(5) 0.031(2) Uani d U . . 1 . .
N N2 1.2106(5) 0.8946(5) 0.7525(5) 0.032(2) Uani d U . . 1 . .
N N3 0.7677(5) 0.6133(5) 0.7373(4) 0.0229(18) Uani d U . . 1 . .
N N4 0.8400(5) 0.5522(5) 0.7449(4) 0.0242(19) Uani d U . . 1 . .
N N5 0.6437(5) 0.0584(5) 0.7525(4) 0.0252(19) Uani d U . . 1 . .
N N6 0.7122(5) 0.1226(5) 0.7486(5) 0.0266(19) Uani d U . . 1 . .
N N7 0.2683(5) 0.3875(5) 0.7514(4) 0.0232(19) Uani d U . . 1 . .
N N8 0.3362(5) 0.4556(5) 0.7486(4) 0.0246(19) Uani d U . . 1 . .


_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
Cu1 O1 . 1.875(12) ?
Cu1 C1 . 1.887(14) ?
Cu2 C70 . 1.879(13) ?
Cu2 O2 . 1.890(12) ?
Cu3 C139 . 1.908(13) ?
Cu3 O5 . 1.937(11) ?
Cu4 O6 . 1.883(10) ?
Cu4 C207 . 1.931(12) ?
O1 S1 . 1.372(14) ?
O2 S1 . 1.274(14) ?
O3 S1 . 1.86(2) ?
O4 S1 . 1.357(17) ?
O5 S2 . 1.444(12) ?
O6 S2 . 1.479(12) ?
O7 S2 . 1.454(14) ?
O8 S2 . 1.488(14) ?
C1 N2 . 1.347(17) ?
C1 N1 . 1.376(17) ?
C2 C3 . 1.338(19) ?
C2 N2 . 1.399(17) ?
C3 N1 . 1.352(17) ?
C4 C9 . 1.347(19) ?
C4 C5 . 1.39(2) ?
C4 N1 . 1.407(18) ?
C5 C6 . 1.41(2) ?
C5 C24 . 1.50(2) ?
C6 C7 . 1.37(2) ?
C7 C8 . 1.42(2) ?
C7 C10 . 1.51(2) ?
C8 C9 . 1.40(2) ?
C9 C11 . 1.50(2) ?
C11 C12 . 1.52(2) ?
C11 C18 . 1.52(2) ?
C12 C17 . 1.31(3) ?
C12 C13 . 1.34(2) ?
C13 C14 . 1.44(3) ?
C14 C15 . 1.28(3) ?
C15 C16 . 1.34(3) ?
C16 C17 . 1.43(3) ?
C18 C19 . 1.31(2) ?
C18 C23 . 1.34(2) ?
C19 C20 . 1.41(2) ?
C20 C21 . 1.35(2) ?
C21 C22 . 1.37(3) ?
C22 C23 . 1.43(3) ?
C24 C25 . 1.55(2) ?
C24 C31 . 1.57(2) ?
C25 C30 . 1.35(3) ?
C25 C26 . 1.40(3) ?
C26 C27 . 1.44(3) ?
C27 C28 . 1.36(3) ?
C28 C29 . 1.36(3) ?
C29 C30 . 1.43(3) ?
C31 C32 . 1.35(2) ?
C31 C36 . 1.38(2) ?
C32 C33 . 1.43(3) ?
C33 C34 . 1.33(3) ?
C34 C35 . 1.37(3) ?
C35 C36 . 1.44(3) ?
C37 C38 . 1.35(2) ?
C37 C42 . 1.43(2) ?
C37 N2 . 1.429(18) ?
C38 C39 . 1.40(2) ?
C38 C57 . 1.51(2) ?
C39 C40 . 1.37(2) ?
C40 C41 . 1.34(2) ?
C40 C43 . 1.51(3) ?
C41 C42 . 1.46(2) ?
C42 C44 . 1.48(2) ?
C44 C45 . 1.53(3) ?
C44 C51 . 1.51(3) ?
C45 C46 . 1.38(3) ?
C45 C50 . 1.41(3) ?
C46 C47 . 1.43(3) ?
C47 C48 . 1.28(3) ?
C48 C49 . 1.34(3) ?
C49 C50 . 1.55(3) ?
C51 C56 . 1.370(17) ?
C51 C52 . 1.384(17) ?
C52 C53 . 1.392(17) ?
C276 C156 . 1.30(3) ?
C276 C157 . 1.58(3) ?
C53 C54 . 1.354(18) ?
C54 C55 . 1.355(17) ?
C55 C56 . 1.392(17) ?
C57 C64 . 1.44(3) ?
C57 C58 . 1.49(3) ?
C58 C59 . 1.32(3) ?
C58 C63 . 1.47(3) ?
C59 C60 . 1.46(3) ?
C60 C61 . 1.30(3) ?
C61 C62 . 1.402(18) ?
C62 C63 . 1.41(3) ?
C64 C69 . 1.372(17) ?
C64 C65 . 1.397(17) ?
C65 C66 . 1.417(17) ?
C66 C67 . 1.374(18) ?
C67 C68 . 1.397(18) ?
C68 C69 . 1.396(17) ?
C70 N4 . 1.337(16) ?
C70 N3 . 1.347(16) ?
C71 C72 . 1.317(18) ?
C71 N4 . 1.380(16) ?
C72 N3 . 1.376(16) ?
C73 C74 . 1.369(19) ?
C73 C78 . 1.408(19) ?
C73 N3 . 1.452(17) ?
C74 C75 . 1.41(2) ?
C74 C93 . 1.55(2) ?
C75 C76 . 1.35(2) ?
C76 C77 . 1.35(2) ?
C76 C79 . 1.52(2) ?
C77 C78 . 1.388(19) ?
C78 C80 . 1.517(19) ?
C80 C87 . 1.47(2) ?
C80 C81 . 1.54(2) ?
C81 C86 . 1.36(2) ?
C81 C82 . 1.39(2) ?
C82 C83 . 1.44(2) ?
C83 C84 . 1.35(2) ?
C84 C85 . 1.37(2) ?
C85 C86 . 1.39(2) ?
C87 C92 . 1.35(2) ?
C87 C88 . 1.38(2) ?
C88 C89 . 1.36(2) ?
C89 C90 . 1.39(2) ?
C90 C91 . 1.42(3) ?
C91 C92 . 1.40(2) ?
C93 C94 . 1.51(3) ?
C93 C100 . 1.52(3) ?
C94 C95 . 1.30(3) ?
C94 C99 . 1.41(3) ?
C95 C96 . 1.42(3) ?
C96 C97 . 1.24(3) ?
C97 C98 . 1.31(3) ?
C98 C99 . 1.39(3) ?
C100 C101 . 1.35(2) ?
C100 C105 . 1.38(3) ?
C101 C102 . 1.37(3) ?
C102 C103 . 1.41(3) ?
C103 C104 . 1.34(3) ?
C104 C105 . 1.41(3) ?
C106 C107 . 1.374(19) ?
C106 C111 . 1.41(2) ?
C106 N4 . 1.415(17) ?
C107 C108 . 1.38(2) ?
C107 C126 . 1.52(2) ?
C108 C109 . 1.36(2) ?
C109 C110 . 1.35(2) ?
C109 C112 . 1.54(2) ?
C110 C111 . 1.38(2) ?
C111 C113 . 1.50(2) ?
C113 C120 . 1.51(2) ?
C113 C114 . 1.53(2) ?
C114 C119 . 1.36(2) ?
C114 C115 . 1.40(2) ?
C115 C116 . 1.38(2) ?
C116 C117 . 1.34(2) ?
C117 C118 . 1.36(2) ?
C118 C119 . 1.42(2) ?
C120 C125 . 1.36(2) ?
C120 C121 . 1.39(2) ?
C121 C122 . 1.45(2) ?
C122 C123 . 1.37(3) ?
C123 C124 . 1.34(3) ?
C124 C125 . 1.39(2) ?
C126 C133 . 1.48(2) ?
C126 C127 . 1.55(3) ?
C127 C132 . 1.33(3) ?
C127 C128 . 1.40(3) ?
C128 C129 . 1.57(3) ?
C129 C130 . 1.27(3) ?
C130 C131 . 1.28(3) ?
C131 C132 . 1.51(3) ?
C133 C134 . 1.38(2) ?
C133 C138 . 1.46(3) ?
C134 C135 . 1.42(2) ?
C135 C136 . 1.36(3) ?
C136 C137 . 1.45(3) ?
C137 C138 . 1.38(2) ?
C139 N5 . 1.332(16) ?
C139 N6 . 1.353(16) ?
C140 C141 . 1.325(18) ?
C140 N6 . 1.369(16) ?
C141 N5 . 1.386(16) ?
C142 C147 . 1.39(2) ?
C142 C143 . 1.387(19) ?
C142 N5 . 1.444(17) ?
C143 C144 . 1.356(19) ?
C143 C161 . 1.56(2) ?
C144 C145 . 1.40(2) ?
C145 C146 . 1.340(19) ?
C145 C148 . 1.48(2) ?
C146 C147 . 1.411(19) ?
C147 C149 . 1.50(2) ?
C149 C156 . 1.50(2) ?
C149 C150 . 1.53(2) ?
C150 C151 . 1.35(3) ?
C150 C155 . 1.38(3) ?
C151 C152 . 1.47(3) ?
C152 C153 . 1.27(3) ?
C153 C154 . 1.30(3) ?
C154 C155 . 1.38(3) ?
C156 C160 . 1.38(3) ?
C157 C158 . 1.38(3) ?
C158 C159 . 1.40(3) ?
C159 C160 . 1.38(3) ?
C161 C162 . 1.48(2) ?
C161 C168 . 1.54(2) ?
C162 C163 . 1.38(2) ?
C162 C167 . 1.42(2) ?
C163 C164 . 1.37(2) ?
C164 C165 . 1.42(3) ?
C165 C166 . 1.35(3) ?
C166 C167 . 1.36(2) ?
C168 C173 . 1.36(2) ?
C168 C169 . 1.37(2) ?
C169 C170 . 1.39(2) ?
C170 C171 . 1.39(2) ?
C171 C172 . 1.37(2) ?
C172 C173 . 1.36(2) ?
C174 C175 . 1.33(2) ?
C174 C179 . 1.43(2) ?
C174 N6 . 1.457(17) ?
C175 C176 . 1.43(2) ?
C175 C194 . 1.52(2) ?
C176 C177 . 1.40(2) ?
C177 C178 . 1.35(2) ?
C177 C180 . 1.55(2) ?
C178 C179 . 1.399(19) ?
C179 C181 . 1.52(2) ?
C181 C188 . 1.47(2) ?
C181 C182 . 1.50(2) ?
C182 C187 . 1.37(2) ?
C182 C183 . 1.38(2) ?
C183 C184 . 1.40(2) ?
C184 C185 . 1.38(2) ?
C185 C186 . 1.30(3) ?
C186 C187 . 1.44(2) ?
C188 C189 . 1.36(2) ?
C188 C193 . 1.43(2) ?
C189 C190 . 1.41(2) ?
C190 C191 . 1.38(3) ?
C191 C192 . 1.44(3) ?
C192 C193 . 1.39(2) ?
C194 C201 . 1.44(3) ?
C194 C195 . 1.49(3) ?
C195 C196 . 1.366(17) ?
C195 C200 . 1.416(17) ?
C196 C197 . 1.390(17) ?
C197 C198 . 1.380(18) ?
C198 C199 . 1.431(18) ?
C199 C200 . 1.432(18) ?
C201 C206 . 1.373(18) ?
C201 C202 . 1.398(17) ?
C202 C203 . 1.427(18) ?
C203 C204 . 1.405(18) ?
C204 C205 . 1.345(18) ?
C205 C206 . 1.366(18) ?
C207 N8 . 1.343(16) ?
C207 N7 . 1.353(16) ?
C208 C209 . 1.362(18) ?
C208 N8 . 1.368(16) ?
C209 N7 . 1.343(15) ?
C210 C215 . 1.388(18) ?
C210 C211 . 1.399(19) ?
C210 N7 . 1.436(16) ?
C211 C212 . 1.43(2) ?
C211 C230 . 1.50(2) ?
C212 C213 . 1.37(2) ?
C213 C214 . 1.39(2) ?
C213 C216 . 1.51(2) ?
C214 C215 . 1.370(19) ?
C215 C217 . 1.54(2) ?
C217 C218 . 1.49(2) ?
C217 C224 . 1.52(2) ?
C218 C219 . 1.32(2) ?
C218 C223 . 1.42(2) ?
C219 C220 . 1.37(2) ?
C220 C221 . 1.33(2) ?
C221 C222 . 1.32(3) ?
C222 C223 . 1.38(2) ?
C224 C229 . 1.33(2) ?
C224 C225 . 1.39(2) ?
C225 C226 . 1.46(2) ?
C226 C227 . 1.37(2) ?
C227 C228 . 1.34(2) ?
C228 C229 . 1.41(2) ?
C230 C231 . 1.49(2) ?
C230 C237 . 1.55(2) ?
C231 C232 . 1.38(2) ?
C231 C236 . 1.40(2) ?
C232 C233 . 1.38(2) ?
C233 C234 . 1.33(3) ?
C234 C235 . 1.43(3) ?
C235 C236 . 1.37(2) ?
C237 C238 . 1.36(2) ?
C237 C242 . 1.42(2) ?
C238 C239 . 1.39(2) ?
C239 C240 . 1.36(3) ?
C240 C241 . 1.41(3) ?
C241 C242 . 1.39(2) ?
C243 C248 . 1.358(18) ?
C243 C244 . 1.40(2) ?
C243 N8 . 1.415(17) ?
C244 C245 . 1.38(2) ?
C244 C263 . 1.53(2) ?
C245 C246 . 1.374(19) ?
C246 C247 . 1.41(2) ?
C246 C249 . 1.54(2) ?
C247 C248 . 1.378(19) ?
C248 C250 . 1.56(2) ?
C250 C251 . 1.48(2) ?
C250 C257 . 1.56(2) ?
C251 C252 . 1.38(2) ?
C251 C256 . 1.39(2) ?
C252 C253 . 1.35(2) ?
C253 C254 . 1.31(2) ?
C254 C255 . 1.36(2) ?
C255 C256 . 1.42(2) ?
C257 C262 . 1.35(2) ?
C257 C258 . 1.40(2) ?
C258 C259 . 1.36(2) ?
C259 C260 . 1.36(2) ?
C260 C261 . 1.37(2) ?
C261 C262 . 1.40(2) ?
C263 C270 . 1.51(2) ?
C263 C264 . 1.55(3) ?
C264 C265 . 1.29(3) ?
C264 C269 . 1.40(3) ?
C265 C266 . 1.38(3) ?
C266 C267 . 1.24(3) ?
C267 C268 . 1.28(3) ?
C268 C269 . 1.53(3) ?
C270 C271 . 1.35(2) ?
C270 C275 . 1.43(2) ?
C271 C272 . 1.33(3) ?
C272 C273 . 1.36(3) ?
C273 C274 . 1.41(3) ?
C274 C275 . 1.37(2) ?

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
O1 Cu1 C1 . . 174.2(7) ?
C70 Cu2 O2 . . 174.6(6) ?
C139 Cu3 O5 . . 170.3(6) ?
O6 Cu4 C207 . . 171.2(6) ?
S1 O1 Cu1 . . 129.3(10) ?
S1 O2 Cu2 . . 132.4(11) ?
S2 O5 Cu3 . . 121.2(8) ?
S2 O6 Cu4 . . 119.3(7) ?
O2 S1 O4 . . 126.0(13) ?
O2 S1 O1 . . 116.9(10) ?
O4 S1 O1 . . 116.9(12) ?
O2 S1 O3 . . 84.7(11) ?
O4 S1 O3 . . 96.2(13) ?
O1 S1 O3 . . 93.3(11) ?
O5 S2 O7 . . 112.1(8) ?
O5 S2 O6 . . 104.1(7) ?
O7 S2 O6 . . 113.1(9) ?
O5 S2 O8 . . 106.6(8) ?
O7 S2 O8 . . 111.7(9) ?
O6 S2 O8 . . 108.7(7) ?
N2 C1 N1 . . 105.1(12) ?
N2 C1 Cu1 . . 126.6(11) ?
N1 C1 Cu1 . . 128.3(11) ?
C3 C2 N2 . . 102.9(13) ?
C2 C3 N1 . . 112.1(14) ?
C9 C4 C5 . . 122.4(15) ?
C9 C4 N1 . . 118.2(14) ?
C5 C4 N1 . . 119.4(13) ?
C4 C5 C6 . . 118.8(14) ?
C4 C5 C24 . . 120.0(15) ?
C6 C5 C24 . . 121.0(15) ?
C7 C6 C5 . . 120.8(16) ?
C6 C7 C8 . . 117.8(16) ?
C6 C7 C10 . . 121.5(16) ?
C8 C7 C10 . . 120.6(15) ?
C9 C8 C7 . . 121.3(15) ?
C4 C9 C8 . . 118.4(15) ?
C4 C9 C11 . . 123.4(15) ?
C8 C9 C11 . . 118.0(14) ?
C9 C11 C12 . . 111.3(14) ?
C9 C11 C18 . . 113.7(14) ?
C12 C11 C18 . . 113.9(14) ?
C17 C12 C13 . . 117.(2) ?
C17 C12 C11 . . 118.5(19) ?
C13 C12 C11 . . 124.2(19) ?
C12 C13 C14 . . 121.(2) ?
C15 C14 C13 . . 120.(2) ?
C14 C15 C16 . . 122.(2) ?
C15 C16 C17 . . 118.(2) ?
C12 C17 C16 . . 122.(2) ?
C19 C18 C23 . . 118.2(18) ?
C19 C18 C11 . . 124.5(17) ?
C23 C18 C11 . . 117.2(16) ?
C18 C19 C20 . . 122.1(18) ?
C21 C20 C19 . . 121.2(18) ?
C20 C21 C22 . . 116.(2) ?
C21 C22 C23 . . 120.(2) ?
C18 C23 C22 . . 119.9(19) ?
C5 C24 C25 . . 109.2(14) ?
C5 C24 C31 . . 116.2(14) ?
C25 C24 C31 . . 114.8(15) ?
C30 C25 C26 . . 123.(2) ?
C30 C25 C24 . . 120.7(19) ?
C26 C25 C24 . . 116.5(19) ?
C25 C26 C27 . . 119.(2) ?
C28 C27 C26 . . 117.(2) ?
C29 C28 C27 . . 124.(2) ?
C28 C29 C30 . . 119.(2) ?
C25 C30 C29 . . 118.(2) ?
C32 C31 C36 . . 119.6(18) ?
C32 C31 C24 . . 121.3(16) ?
C36 C31 C24 . . 117.7(17) ?
C31 C32 C33 . . 121.1(19) ?
C34 C33 C32 . . 117.(2) ?
C33 C34 C35 . . 125.(2) ?
C34 C35 C36 . . 117.(2) ?
C31 C36 C35 . . 120.1(19) ?
C38 C37 C42 . . 124.5(16) ?
C38 C37 N2 . . 120.8(15) ?
C42 C37 N2 . . 114.6(14) ?
C37 C38 C39 . . 117.2(17) ?
C37 C38 C57 . . 120.5(17) ?
C39 C38 C57 . . 122.1(17) ?
C40 C39 C38 . . 121.1(18) ?
C41 C40 C39 . . 121.6(19) ?
C41 C40 C43 . . 118.0(19) ?
C39 C40 C43 . . 120.2(18) ?
C40 C41 C42 . . 121.0(18) ?
C37 C42 C41 . . 114.2(16) ?
C37 C42 C44 . . 122.2(16) ?
C41 C42 C44 . . 123.5(16) ?
C42 C44 C45 . . 113.7(18) ?
C42 C44 C51 . . 112.6(17) ?
C45 C44 C51 . . 111.7(17) ?
C46 C45 C50 . . 121.(2) ?
C46 C45 C44 . . 124.(2) ?
C50 C45 C44 . . 115.(2) ?
C45 C46 C47 . . 123.(3) ?
C48 C47 C46 . . 114.(3) ?
C47 C48 C49 . . 132.(3) ?
C48 C49 C50 . . 115.(3) ?
C45 C50 C49 . . 115.(2) ?
C56 C51 C52 . . 120.(2) ?
C56 C51 C44 . . 115.6(18) ?
C52 C51 C44 . . 125.(2) ?
C51 C52 C53 . . 120.(2) ?
C156 C276 C157 . . 128.(2) ?
C54 C53 C52 . . 122.(3) ?
C53 C54 C55 . . 116.(3) ?
C54 C55 C56 . . 126.(3) ?
C51 C56 C55 . . 116.(2) ?
C64 C57 C58 . . 110.8(18) ?
C64 C57 C38 . . 114.7(16) ?
C58 C57 C38 . . 115.3(18) ?
C59 C58 C63 . . 120.(2) ?
C59 C58 C57 . . 126.(2) ?
C63 C58 C57 . . 114.(2) ?
C58 C59 C60 . . 119.(3) ?
C61 C60 C59 . . 118.(3) ?
C60 C61 C62 . . 128.(3) ?
C61 C62 C63 . . 113.(2) ?
C62 C63 C58 . . 121.(2) ?
C69 C64 C65 . . 113.(2) ?
C69 C64 C57 . . 122.(2) ?
C65 C64 C57 . . 126.(2) ?
C64 C65 C66 . . 125.(2) ?
C67 C66 C65 . . 108.(2) ?
C66 C67 C68 . . 137.(3) ?
C69 C68 C67 . . 102.(2) ?
C64 C69 C68 . . 131.(3) ?
N4 C70 N3 . . 103.2(11) ?
N4 C70 Cu2 . . 127.8(10) ?
N3 C70 Cu2 . . 129.0(10) ?
C72 C71 N4 . . 107.5(12) ?
C71 C72 N3 . . 105.6(12) ?
C74 C73 C78 . . 121.6(13) ?
C74 C73 N3 . . 119.1(12) ?
C78 C73 N3 . . 119.1(12) ?
C73 C74 C75 . . 117.9(14) ?
C73 C74 C93 . . 119.3(14) ?
C75 C74 C93 . . 122.8(13) ?
C76 C75 C74 . . 120.5(14) ?
C75 C76 C77 . . 121.0(15) ?
C75 C76 C79 . . 118.1(14) ?
C77 C76 C79 . . 120.9(14) ?
C76 C77 C78 . . 121.7(14) ?
C77 C78 C73 . . 117.0(13) ?
C77 C78 C80 . . 122.6(13) ?
C73 C78 C80 . . 120.0(13) ?
C87 C80 C78 . . 115.1(14) ?
C87 C80 C81 . . 111.9(13) ?
C78 C80 C81 . . 111.8(12) ?
C86 C81 C82 . . 119.3(17) ?
C86 C81 C80 . . 123.1(16) ?
C82 C81 C80 . . 117.0(15) ?
C81 C82 C83 . . 117.1(17) ?
C84 C83 C82 . . 121.2(19) ?
C83 C84 C85 . . 121.(2) ?
C84 C85 C86 . . 118.3(18) ?
C81 C86 C85 . . 123.0(18) ?
C92 C87 C88 . . 117.3(16) ?
C92 C87 C80 . . 122.3(15) ?
C88 C87 C80 . . 120.0(16) ?
C89 C88 C87 . . 122.4(17) ?
C88 C89 C90 . . 122.0(17) ?
C89 C90 C91 . . 115.6(18) ?
C92 C91 C90 . . 120.(2) ?
C87 C92 C91 . . 122.1(18) ?
C94 C93 C100 . . 113.2(15) ?
C94 C93 C74 . . 111.5(16) ?
C100 C93 C74 . . 111.6(15) ?
C95 C94 C99 . . 114.(2) ?
C95 C94 C93 . . 127.(2) ?
C99 C94 C93 . . 119.(2) ?
C94 C95 C96 . . 122.(2) ?
C97 C96 C95 . . 120.(3) ?
C96 C97 C98 . . 124.(3) ?
C97 C98 C99 . . 117.(2) ?
C98 C99 C94 . . 122.(2) ?
C101 C100 C105 . . 120.(2) ?
C101 C100 C93 . . 124.(2) ?
C105 C100 C93 . . 116.3(17) ?
C100 C101 C102 . . 122.(2) ?
C101 C102 C103 . . 118.(2) ?
C104 C103 C102 . . 121.(2) ?
C103 C104 C105 . . 120.(2) ?
C100 C105 C104 . . 119.(2) ?
C107 C106 C111 . . 122.6(13) ?
C107 C106 N4 . . 118.9(13) ?
C111 C106 N4 . . 118.4(12) ?
C106 C107 C108 . . 118.4(14) ?
C106 C107 C126 . . 121.9(14) ?
C108 C107 C126 . . 119.5(14) ?
C109 C108 C107 . . 120.8(15) ?
C110 C109 C108 . . 119.6(15) ?
C110 C109 C112 . . 120.9(15) ?
C108 C109 C112 . . 119.5(15) ?
C109 C110 C111 . . 123.8(15) ?
C110 C111 C106 . . 114.8(14) ?
C110 C111 C113 . . 123.2(14) ?
C106 C111 C113 . . 122.0(14) ?
C111 C113 C120 . . 113.7(13) ?
C111 C113 C114 . . 110.5(13) ?
C120 C113 C114 . . 113.2(13) ?
C119 C114 C115 . . 118.5(15) ?
C119 C114 C113 . . 121.3(15) ?
C115 C114 C113 . . 120.2(15) ?
C116 C115 C114 . . 118.4(17) ?
C117 C116 C115 . . 124.4(18) ?
C116 C117 C118 . . 117.8(17) ?
C117 C118 C119 . . 120.4(17) ?
C114 C119 C118 . . 120.5(16) ?
C125 C120 C121 . . 120.2(18) ?
C125 C120 C113 . . 122.0(16) ?
C121 C120 C113 . . 117.5(15) ?
C120 C121 C122 . . 118.3(17) ?
C123 C122 C121 . . 119.0(19) ?
C124 C123 C122 . . 121.(2) ?
C123 C124 C125 . . 121.(2) ?
C120 C125 C124 . . 120.6(18) ?
C133 C126 C107 . . 113.1(15) ?
C133 C126 C127 . . 115.7(15) ?
C107 C126 C127 . . 112.7(13) ?
C132 C127 C128 . . 124.(2) ?
C132 C127 C126 . . 119.(2) ?
C128 C127 C126 . . 118.(2) ?
C127 C128 C129 . . 112.(2) ?
C130 C129 C128 . . 118.(3) ?
C129 C130 C131 . . 131.(3) ?
C130 C131 C132 . . 113.(3) ?
C127 C132 C131 . . 121.(2) ?
C134 C133 C138 . . 116.9(17) ?
C134 C133 C126 . . 124.5(19) ?
C138 C133 C126 . . 118.3(16) ?
C133 C134 C135 . . 120.(2) ?
C136 C135 C134 . . 119.(2) ?
C135 C136 C137 . . 126.(2) ?
C138 C137 C136 . . 110.(2) ?
C137 C138 C133 . . 126.9(19) ?
N5 C139 N6 . . 105.0(11) ?
N5 C139 Cu3 . . 127.4(10) ?
N6 C139 Cu3 . . 127.6(10) ?
C141 C140 N6 . . 106.1(12) ?
C140 C141 N5 . . 107.9(12) ?
C147 C142 C143 . . 122.6(13) ?
C147 C142 N5 . . 117.8(12) ?
C143 C142 N5 . . 119.6(13) ?
C144 C143 C142 . . 118.9(14) ?
C144 C143 C161 . . 121.2(13) ?
C142 C143 C161 . . 119.7(13) ?
C143 C144 C145 . . 121.7(14) ?
C146 C145 C144 . . 117.1(14) ?
C146 C145 C148 . . 122.7(14) ?
C144 C145 C148 . . 120.2(13) ?
C145 C146 C147 . . 124.9(15) ?
C142 C147 C146 . . 114.7(13) ?
C142 C147 C149 . . 122.3(13) ?
C146 C147 C149 . . 122.9(14) ?
C156 C149 C147 . . 112.7(14) ?
C156 C149 C150 . . 114.0(15) ?
C147 C149 C150 . . 113.0(14) ?
C151 C150 C155 . . 117.2(19) ?
C151 C150 C149 . . 125.4(18) ?
C155 C150 C149 . . 117.0(18) ?
C150 C151 C152 . . 118.(2) ?
C153 C152 C151 . . 118.(2) ?
C152 C153 C154 . . 126.(3) ?
C153 C154 C155 . . 117.(2) ?
C154 C155 C150 . . 123.(2) ?
C276 C156 C160 . . 115.(2) ?
C276 C156 C149 . . 124.(2) ?
C160 C156 C149 . . 120.7(19) ?
C158 C157 C276 . . 107.(2) ?
C157 C158 C159 . . 119.(3) ?
C160 C159 C158 . . 124.(3) ?
C156 C160 C159 . . 119.(2) ?
C162 C161 C168 . . 112.9(14) ?
C162 C161 C143 . . 112.6(14) ?
C168 C161 C143 . . 110.9(12) ?
C163 C162 C167 . . 116.0(17) ?
C163 C162 C161 . . 125.7(16) ?
C167 C162 C161 . . 118.1(16) ?
C164 C163 C162 . . 121.2(19) ?
C163 C164 C165 . . 120.(2) ?
C166 C165 C164 . . 120.2(19) ?
C165 C166 C167 . . 118.8(19) ?
C166 C167 C162 . . 123.7(19) ?
C173 C168 C169 . . 118.4(16) ?
C173 C168 C161 . . 119.7(15) ?
C169 C168 C161 . . 121.8(15) ?
C168 C169 C170 . . 121.7(17) ?
C171 C170 C169 . . 117.6(17) ?
C172 C171 C170 . . 120.7(18) ?
C173 C172 C171 . . 119.6(19) ?
C168 C173 C172 . . 121.8(18) ?
C175 C174 C179 . . 123.6(14) ?
C175 C174 N6 . . 120.7(14) ?
C179 C174 N6 . . 115.7(12) ?
C174 C175 C176 . . 118.4(15) ?
C174 C175 C194 . . 121.8(16) ?
C176 C175 C194 . . 119.6(15) ?
C177 C176 C175 . . 119.1(14) ?
C178 C177 C176 . . 120.8(14) ?
C178 C177 C180 . . 122.2(15) ?
C176 C177 C180 . . 117.0(13) ?
C177 C178 C179 . . 121.7(15) ?
C178 C179 C174 . . 116.3(13) ?
C178 C179 C181 . . 120.8(14) ?
C174 C179 C181 . . 122.9(13) ?
C188 C181 C182 . . 115.3(14) ?
C188 C181 C179 . . 113.0(13) ?
C182 C181 C179 . . 110.5(12) ?
C187 C182 C183 . . 117.4(17) ?
C187 C182 C181 . . 118.6(16) ?
C183 C182 C181 . . 123.8(15) ?
C182 C183 C184 . . 121.9(17) ?
C185 C184 C183 . . 118.3(19) ?
C186 C185 C184 . . 122.(2) ?
C185 C186 C187 . . 120.(2) ?
C182 C187 C186 . . 120.4(18) ?
C189 C188 C193 . . 118.4(17) ?
C189 C188 C181 . . 125.8(17) ?
C193 C188 C181 . . 115.0(17) ?
C188 C189 C190 . . 123.3(19) ?
C191 C190 C189 . . 117.(2) ?
C190 C191 C192 . . 122.3(19) ?
C193 C192 C191 . . 118.(2) ?
C192 C193 C188 . . 121.(2) ?
C201 C194 C195 . . 113.4(19) ?
C201 C194 C175 . . 109.2(18) ?
C195 C194 C175 . . 114.2(18) ?
C196 C195 C200 . . 107.(2) ?
C196 C195 C194 . . 132.(2) ?
C200 C195 C194 . . 121.(2) ?
C195 C196 C197 . . 134.(3) ?
C198 C197 C196 . . 113.(3) ?
C197 C198 C199 . . 123.(3) ?
C198 C199 C200 . . 113.(3) ?
C195 C200 C199 . . 129.(3) ?
C206 C201 C202 . . 109.(2) ?
C206 C201 C194 . . 127.(2) ?
C202 C201 C194 . . 122.(2) ?
C201 C202 C203 . . 125.(3) ?
C204 C203 C202 . . 117.(3) ?
C205 C204 C203 . . 121.(3) ?
C204 C205 C206 . . 115.(3) ?
C205 C206 C201 . . 131.(3) ?
N8 C207 N7 . . 107.0(10) ?
N8 C207 Cu4 . . 127.3(10) ?
N7 C207 Cu4 . . 125.7(10) ?
C209 C208 N8 . . 109.1(12) ?
N7 C209 C208 . . 105.4(11) ?
C215 C210 C211 . . 123.1(13) ?
C215 C210 N7 . . 118.4(12) ?
C211 C210 N7 . . 118.4(12) ?
C210 C211 C212 . . 115.7(13) ?
C210 C211 C230 . . 121.4(13) ?
C212 C211 C230 . . 122.7(14) ?
C213 C212 C211 . . 122.4(15) ?
C212 C213 C214 . . 118.5(15) ?
C212 C213 C216 . . 120.5(15) ?
C214 C213 C216 . . 121.0(14) ?
C215 C214 C213 . . 122.4(14) ?
C214 C215 C210 . . 117.9(14) ?
C214 C215 C217 . . 120.4(13) ?
C210 C215 C217 . . 121.7(13) ?
C218 C217 C224 . . 112.0(13) ?
C218 C217 C215 . . 113.8(13) ?
C224 C217 C215 . . 112.3(13) ?
C219 C218 C223 . . 111.8(16) ?
C219 C218 C217 . . 128.7(17) ?
C223 C218 C217 . . 119.5(16) ?
C218 C219 C220 . . 124.8(19) ?
C221 C220 C219 . . 121.(2) ?
C222 C221 C220 . . 119.(2) ?
C221 C222 C223 . . 119.(2) ?
C222 C223 C218 . . 123.6(18) ?
C229 C224 C225 . . 118.9(16) ?
C229 C224 C217 . . 120.5(15) ?
C225 C224 C217 . . 120.6(15) ?
C224 C225 C226 . . 118.3(16) ?
C227 C226 C225 . . 117.7(18) ?
C228 C227 C226 . . 124.(2) ?
C227 C228 C229 . . 116.0(19) ?
C224 C229 C228 . . 124.8(18) ?
C231 C230 C211 . . 114.0(12) ?
C231 C230 C237 . . 112.6(14) ?
C211 C230 C237 . . 111.3(13) ?
C232 C231 C236 . . 116.2(17) ?
C232 C231 C230 . . 122.4(16) ?
C236 C231 C230 . . 121.0(15) ?
C231 C232 C233 . . 122.9(19) ?
C234 C233 C232 . . 119.3(19) ?
C233 C234 C235 . . 122.(2) ?
C236 C235 C234 . . 117.1(19) ?
C235 C236 C231 . . 122.7(18) ?
C238 C237 C242 . . 119.9(17) ?
C238 C237 C230 . . 120.6(16) ?
C242 C237 C230 . . 118.9(17) ?
C237 C238 C239 . . 123.8(19) ?
C240 C239 C238 . . 115.(2) ?
C239 C240 C241 . . 123.(2) ?
C242 C241 C240 . . 119.(2) ?
C241 C242 C237 . . 117.(2) ?
C248 C243 C244 . . 121.6(13) ?
C248 C243 N8 . . 119.2(13) ?
C244 C243 N8 . . 119.1(12) ?
C245 C244 C243 . . 117.8(13) ?
C245 C244 C263 . . 121.7(14) ?
C243 C244 C263 . . 120.4(13) ?
C244 C245 C246 . . 122.3(15) ?
C245 C246 C247 . . 118.2(14) ?
C245 C246 C249 . . 122.3(14) ?
C247 C246 C249 . . 119.4(13) ?
C248 C247 C246 . . 120.3(13) ?
C243 C248 C247 . . 119.7(14) ?
C243 C248 C250 . . 120.8(13) ?
C247 C248 C250 . . 119.5(13) ?
C251 C250 C248 . . 112.6(13) ?
C251 C250 C257 . . 115.6(13) ?
C248 C250 C257 . . 110.8(12) ?
C252 C251 C256 . . 115.2(16) ?
C252 C251 C250 . . 120.1(15) ?
C256 C251 C250 . . 124.6(16) ?
C253 C252 C251 . . 123.1(19) ?
C254 C253 C252 . . 120.(2) ?
C253 C254 C255 . . 123.4(19) ?
C254 C255 C256 . . 116.4(18) ?
C251 C256 C255 . . 122.1(18) ?
C262 C257 C258 . . 117.4(16) ?
C262 C257 C250 . . 124.8(15) ?
C258 C257 C250 . . 117.7(14) ?
C259 C258 C257 . . 122.2(17) ?
C258 C259 C260 . . 119.4(18) ?
C259 C260 C261 . . 120.4(18) ?
C260 C261 C262 . . 119.5(17) ?
C257 C262 C261 . . 121.1(17) ?
C270 C263 C244 . . 112.7(13) ?
C270 C263 C264 . . 110.3(15) ?
C244 C263 C264 . . 110.2(14) ?
C265 C264 C269 . . 114.(2) ?
C265 C264 C263 . . 129.(2) ?
C269 C264 C263 . . 115.(2) ?
C264 C265 C266 . . 128.(2) ?
C267 C266 C265 . . 114.(3) ?
C266 C267 C268 . . 129.(3) ?
C267 C268 C269 . . 114.(3) ?
C264 C269 C268 . . 117.(2) ?
C271 C270 C275 . . 116.7(18) ?
C271 C270 C263 . . 125.2(18) ?
C275 C270 C263 . . 118.0(16) ?
C272 C271 C270 . . 124.(2) ?
C271 C272 C273 . . 119.(2) ?
C272 C273 C274 . . 121.(2) ?
C275 C274 C273 . . 117.(2) ?
C274 C275 C270 . . 120.8(19) ?
C3 N1 C1 . . 107.8(12) ?
C3 N1 C4 . . 127.6(12) ?
C1 N1 C4 . . 124.5(12) ?
C1 N2 C2 . . 112.1(12) ?
C1 N2 C37 . . 124.9(12) ?
C2 N2 C37 . . 122.7(12) ?
C70 N3 C72 . . 112.3(11) ?
C70 N3 C73 . . 122.5(11) ?
C72 N3 C73 . . 124.6(11) ?
C70 N4 C71 . . 111.3(11) ?
C70 N4 C106 . . 124.8(11) ?
C71 N4 C106 . . 124.0(11) ?
C139 N5 C141 . . 109.9(11) ?
C139 N5 C142 . . 123.9(11) ?
C141 N5 C142 . . 126.1(11) ?
C139 N6 C140 . . 111.2(11) ?
C139 N6 C174 . . 122.8(11) ?
C140 N6 C174 . . 126.0(11) ?
C209 N7 C207 . . 110.8(11) ?
C209 N7 C210 . . 126.1(11) ?
C207 N7 C210 . . 122.9(10) ?
C207 N8 C208 . . 107.6(11) ?
C207 N8 C243 . . 129.1(11) ?
C208 N8 C243 . . 123.3(11) ?



