#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:01:12 +0200 (mar 06 de oct de 2020) $
#$Revision: 257559 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/51/7705179.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705179
loop_
_publ_author_name
'Li, Yinghua'
'Fan, Weibin'
'Zhang, Zilong'
'Xie, Xingkun'
'Xiang, Shiqun'
'Huang, Deguang'
_publ_section_title
;
 Copper(II)-hydroxide facilitated C-C bond formation: the carboxamido
 pyridine system versus the methylimino pyridine system.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12189
_journal_page_last               12196
_journal_paper_doi               10.1039/d0dt02288h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C56 H64 Cu3 N12 O4, CF3SO3, C2H3N'
_chemical_formula_sum            'C59 H67 Cu3 F3 N13 O7 S'
_chemical_formula_weight         1349.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                94.181(2)
_cell_angle_beta                 91.182(2)
_cell_angle_gamma                106.030(2)
_cell_formula_units_Z            4
_cell_length_a                   14.2445(4)
_cell_length_b                   19.3006(5)
_cell_length_c                   23.1317(6)
_cell_measurement_reflns_used    18439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2410
_cell_measurement_theta_min      3.4320
_cell_volume                     6090.5(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.588
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2065
_refine_ls_number_reflns         23092
_refine_ls_number_restraints     2505
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+3.1700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18655
_reflns_number_total             23092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02288h2.cif
_cod_data_source_block           Complex9
_cod_depositor_comments
'Adding full bibliography for 7705173--7705180.cif.'
_cod_database_code               7705179
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.847
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81312(3) 0.00410(2) 0.51209(2) 0.01685(10) Uani 1 1 d . . . . .
Cu2 Cu 1.17069(3) 0.47297(2) 0.49749(2) 0.01978(10) Uani 1 1 d . . . . .
Cu3 Cu 0.96465(3) 0.24617(2) 0.50660(2) 0.02483(11) Uani 1 1 d . . . . .
Cu6 Cu 0.49348(3) 0.28866(2) 0.89409(2) 0.01996(10) Uani 1 1 d . . . . .
Cu7 Cu 0.500000 0.500000 1.000000 0.02100(13) Uani 1 2 d S . P . .
Cu4 Cu 0.51763(3) 0.21263(2) 0.11411(2) 0.02056(10) Uani 1 1 d . . . . .
Cu5 Cu 0.500000 0.000000 0.000000 0.03041(16) Uani 1 2 d S . P . .
O1 O 0.63506(17) -0.17414(11) 0.42410(10) 0.0284(5) Uani 1 1 d . . . . .
O2 O 0.90889(15) 0.09780(10) 0.49500(8) 0.0204(4) Uani 1 1 d . . . . .
O3 O 1.36309(16) 0.64318(12) 0.58677(10) 0.0296(5) Uani 1 1 d . . . . .
O4 O 1.05818(15) 0.38790(11) 0.51339(9) 0.0234(4) Uani 1 1 d . . . . .
O7 O 0.3278(2) 0.12474(12) 0.78558(10) 0.0366(6) Uani 1 1 d . . . . .
O8 O 0.47449(14) 0.36043(11) 0.95749(8) 0.0198(4) Uani 1 1 d . . . . .
O5 O 0.69861(17) 0.38184(11) 0.21165(9) 0.0265(4) Uani 1 1 d . . . . .
O6 O 0.52764(15) 0.13838(11) 0.05002(9) 0.0229(4) Uani 1 1 d . . . . .
N1 N 0.73126(17) -0.09715(12) 0.49887(10) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.78851(17) 0.00276(12) 0.42994(10) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.91960(19) 0.18797(13) 0.43736(11) 0.0242(5) Uani 1 1 d . . . . .
N4 N 0.6921(2) 0.13676(15) 0.43828(13) 0.0305(6) Uani 1 1 d . . . . .
N5 N 0.72108(18) 0.06355(13) 0.56565(11) 0.0229(5) Uani 1 1 d . . . . .
N6 N 0.87666(18) -0.00580(13) 0.58856(10) 0.0216(5) Uani 1 1 d . . . . .
N7 N 1.26557(18) 0.57002(13) 0.51049(11) 0.0232(5) Uani 1 1 d . . . . .
N8 N 1.18226(17) 0.47746(13) 0.58057(10) 0.0205(5) Uani 1 1 d . . . . .
N9 N 1.01092(19) 0.30332(13) 0.57626(11) 0.0250(5) Uani 1 1 d . . . . .
N10 N 1.2370(2) 0.32687(14) 0.59014(12) 0.0281(5) Uani 1 1 d . . . . .
N11 N 1.25381(19) 0.39704(14) 0.45573(11) 0.0250(5) Uani 1 1 d . . . . .
N12 N 1.12425(18) 0.48184(13) 0.41652(11) 0.0233(5) Uani 1 1 d . . . . .
N19 N 0.4619(2) 0.19844(13) 0.84232(11) 0.0269(5) Uani 1 1 d . . . . .
N20 N 0.35388(19) 0.27167(13) 0.88830(10) 0.0232(5) Uani 1 1 d . . . . .
N21 N 0.37963(18) 0.43329(14) 0.97711(11) 0.0224(5) Uani 1 1 d . . . . .
N22 N 0.3612(2) 0.42315(14) 0.84162(11) 0.0287(6) Uani 1 1 d . . . . .
N23 N 0.5780(2) 0.37781(14) 0.84014(11) 0.0251(5) Uani 1 1 d . . . . .
N24 N 0.62674(19) 0.28502(14) 0.92369(11) 0.0245(5) Uani 1 1 d . . . . .
N13 N 0.55741(19) 0.30365(13) 0.16447(11) 0.0251(5) Uani 1 1 d . . . . .
N14 N 0.65745(19) 0.22846(13) 0.11406(10) 0.0219(5) Uani 1 1 d . . . . .
N18 N 0.38364(19) 0.21982(14) 0.08872(12) 0.0253(5) Uani 1 1 d . . . . .
C1 C 0.6942(2) -0.11691(15) 0.44410(12) 0.0202(5) Uani 1 1 d . . . . .
C2 C 0.7362(2) -0.05961(15) 0.40328(13) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.7297(2) -0.06902(16) 0.34308(13) 0.0271(6) Uani 1 1 d . . . . .
H3A H 0.693012 -0.113488 0.323374 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7783(3) -0.01141(17) 0.31275(13) 0.0325(7) Uani 1 1 d . . . . .
H4A H 0.775460 -0.016502 0.271541 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8316(3) 0.05409(16) 0.34182(13) 0.0279(6) Uani 1 1 d . . . . .
H5A H 0.864672 0.093754 0.321050 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8346(2) 0.05933(15) 0.40199(12) 0.0209(5) Uani 1 1 d . . . . .
C7 C 0.8905(2) 0.11930(15) 0.44579(12) 0.0204(5) Uani 1 1 d . . . . .
C8 C 0.8913(3) 0.21774(15) 0.38730(13) 0.0284(7) Uani 1 1 d . . . . .
C9 C 0.9569(3) 0.23744(17) 0.34346(14) 0.0335(7) Uani 1 1 d . . . . .
H9A H 1.017846 0.226313 0.344788 0.040 Uiso 1 1 calc R U . . .
C10 C 0.9330(3) 0.27349(18) 0.29766(14) 0.0399(9) Uani 1 1 d . . . . .
H10A H 0.977773 0.287042 0.267867 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8450(3) 0.28942(19) 0.29555(15) 0.0436(10) Uani 1 1 d . . . . .
H11A H 0.828924 0.314068 0.264366 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7792(3) 0.26943(19) 0.33918(16) 0.0406(9) Uani 1 1 d . . . . .
H12A H 0.718194 0.280382 0.337221 0.049 Uiso 1 1 calc R U . . .
C13 C 0.8013(3) 0.23349(17) 0.38589(14) 0.0319(7) Uani 1 1 d . . . . .
C14 C 0.7316(3) 0.21548(18) 0.43458(15) 0.0345(7) Uani 1 1 d . . . . .
H14A H 0.766147 0.237665 0.471819 0.041 Uiso 1 1 calc R U . . .
H14B H 0.676695 0.236726 0.428478 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6261(3) 0.1052(2) 0.38784(17) 0.0396(8) Uani 1 1 d . . . . .
H15A H 0.661548 0.115651 0.352189 0.059 Uiso 1 1 calc R U . . .
H15B H 0.601866 0.052771 0.389664 0.059 Uiso 1 1 calc R U . . .
H15C H 0.570851 0.126244 0.387964 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6392(3) 0.1212(2) 0.49162(17) 0.0385(8) Uani 1 1 d . . . . .
H16A H 0.597195 0.070706 0.487227 0.046 Uiso 1 1 calc R U . . .
H16B H 0.595902 0.153276 0.496638 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7051(2) 0.13122(17) 0.54639(15) 0.0299(7) Uani 1 1 d . . . . .
H17A H 0.769388 0.164868 0.539325 0.036 Uiso 1 1 calc R U . . .
H17B H 0.675933 0.154224 0.578265 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6270(2) 0.01408(18) 0.58063(14) 0.0303(7) Uani 1 1 d . . . . .
H18A H 0.638094 -0.030470 0.593309 0.045 Uiso 1 1 calc R U . . .
H18B H 0.598661 0.037554 0.612024 0.045 Uiso 1 1 calc R U . . .
H18C H 0.581897 0.002398 0.546489 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7893(2) 0.08455(16) 0.61801(13) 0.0254(6) Uani 1 1 d . . . . .
H19A H 0.755459 0.102384 0.650392 0.030 Uiso 1 1 calc R U . . .
H19B H 0.846339 0.124603 0.609416 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8247(2) 0.02201(16) 0.63664(12) 0.0257(6) Uani 1 1 d . . . . .
H20A H 0.869512 0.038312 0.671270 0.031 Uiso 1 1 calc R U . . .
H20B H 0.768211 -0.017324 0.647162 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9816(2) 0.03663(17) 0.59165(13) 0.0259(6) Uani 1 1 d . . . . .
H21A H 1.015638 0.018387 0.560156 0.039 Uiso 1 1 calc R U . . .
H21B H 0.986624 0.087727 0.587750 0.039 Uiso 1 1 calc R U . . .
H21C H 1.011656 0.031653 0.629055 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8716(2) -0.08400(16) 0.59241(13) 0.0239(6) Uani 1 1 d . . . . .
H22A H 0.907245 -0.088680 0.628453 0.029 Uiso 1 1 calc R U . . .
H22B H 0.905476 -0.100089 0.559275 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7690(2) -0.13352(15) 0.59219(13) 0.0230(6) Uani 1 1 d . . . . .
C24 C 0.7401(2) -0.17406(17) 0.63980(14) 0.0283(6) Uani 1 1 d . . . . .
H24A H 0.784734 -0.168240 0.672057 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6479(3) -0.22251(16) 0.64110(14) 0.0306(7) Uani 1 1 d . . . . .
H25A H 0.630550 -0.250632 0.673285 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5813(2) -0.22942(16) 0.59476(14) 0.0277(6) Uani 1 1 d . . . . .
H26A H 0.517547 -0.261577 0.595663 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6079(2) -0.18930(15) 0.54697(13) 0.0235(6) Uani 1 1 d . . . . .
H27A H 0.561822 -0.194532 0.515524 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7018(2) -0.14119(14) 0.54462(12) 0.0200(5) Uani 1 1 d . . . . .
C29 C 1.2983(2) 0.59001(16) 0.56620(13) 0.0229(6) Uani 1 1 d . . . . .
C30 C 1.2409(2) 0.53779(15) 0.60723(13) 0.0211(5) Uani 1 1 d . . . . .
C31 C 1.2414(2) 0.55009(16) 0.66700(13) 0.0239(6) Uani 1 1 d . . . . .
H31A H 1.284442 0.592163 0.686691 0.029 Uiso 1 1 calc R U . . .
C32 C 1.1768(2) 0.49890(16) 0.69739(13) 0.0245(6) Uani 1 1 d . . . . .
H32A H 1.174277 0.507036 0.738254 0.029 Uiso 1 1 calc R U . . .
C33 C 1.1160(2) 0.43606(16) 0.66884(13) 0.0232(6) Uani 1 1 d . . . . .
H33A H 1.072312 0.400982 0.689571 0.028 Uiso 1 1 calc R U . . .
C34 C 1.1213(2) 0.42637(15) 0.60915(13) 0.0204(5) Uani 1 1 d . . . . .
C35 C 1.0602(2) 0.36849(15) 0.56568(12) 0.0211(5) Uani 1 1 d . . . . .
C36 C 1.0199(2) 0.27305(16) 0.63014(14) 0.0278(6) Uani 1 1 d . . . . .
C37 C 0.9450(2) 0.26449(18) 0.66877(14) 0.0315(7) Uani 1 1 d . . . . .
H37A H 0.890488 0.282200 0.660890 0.038 Uiso 1 1 calc R U . . .
C38 C 0.9498(3) 0.2298(2) 0.71924(15) 0.0393(8) Uani 1 1 d . . . . .
H38A H 0.898990 0.224209 0.745954 0.047 Uiso 1 1 calc R U . . .
C39 C 1.0293(3) 0.2036(2) 0.73008(16) 0.0424(9) Uani 1 1 d . . . . .
H39A H 1.033020 0.179800 0.764214 0.051 Uiso 1 1 calc R U . . .
C40 C 1.1031(3) 0.21230(19) 0.69121(16) 0.0387(8) Uani 1 1 d . . . . .
H40A H 1.157489 0.194550 0.699300 0.046 Uiso 1 1 calc R U . . .
C41 C 1.1000(3) 0.24642(17) 0.64034(14) 0.0303(7) Uani 1 1 d . . . . .
C42 C 1.1785(3) 0.25182(18) 0.59636(15) 0.0330(7) Uani 1 1 d . . . . .
H42A H 1.222768 0.223324 0.608160 0.040 Uiso 1 1 calc R U . . .
H42B H 1.147314 0.230106 0.558186 0.040 Uiso 1 1 calc R U . . .
C43 C 1.2984(3) 0.3543(2) 0.64287(15) 0.0361(7) Uani 1 1 d . . . . .
H43A H 1.257034 0.351180 0.676458 0.054 Uiso 1 1 calc R U . . .
H43B H 1.344194 0.325271 0.647747 0.054 Uiso 1 1 calc R U . . .
H43C H 1.335079 0.404858 0.639757 0.054 Uiso 1 1 calc R U . . .
C44 C 1.2989(2) 0.33152(18) 0.53981(14) 0.0297(6) Uani 1 1 d . . . . .
H44A H 1.331144 0.292168 0.539663 0.036 Uiso 1 1 calc R U . . .
H44B H 1.350890 0.377988 0.544533 0.036 Uiso 1 1 calc R U . . .
C45 C 1.2453(2) 0.32640(16) 0.48081(13) 0.0277(6) Uani 1 1 d . . . . .
H45A H 1.271007 0.295478 0.452933 0.033 Uiso 1 1 calc R U . . .
H45B H 1.175177 0.301972 0.484915 0.033 Uiso 1 1 calc R U . . .
C46 C 1.3568(2) 0.43397(19) 0.44681(15) 0.0314(7) Uani 1 1 d . . . . .
H46A H 1.393355 0.444572 0.484264 0.047 Uiso 1 1 calc R U . . .
H46B H 1.384533 0.402725 0.421195 0.047 Uiso 1 1 calc R U . . .
H46C H 1.361142 0.479258 0.429034 0.047 Uiso 1 1 calc R U . . .
C47 C 1.1979(2) 0.38082(17) 0.39889(13) 0.0281(6) Uani 1 1 d . . . . .
H47A H 1.133870 0.345527 0.403621 0.034 Uiso 1 1 calc R U . . .
H47B H 1.234086 0.358198 0.370619 0.034 Uiso 1 1 calc R U . . .
C48 C 1.1812(2) 0.44774(17) 0.37491(13) 0.0281(6) Uani 1 1 d . . . . .
H48A H 1.244848 0.482765 0.368825 0.034 Uiso 1 1 calc R U . . .
H48B H 1.144670 0.434321 0.337000 0.034 Uiso 1 1 calc R U . . .
C49 C 1.0174(2) 0.44517(17) 0.40700(14) 0.0279(6) Uani 1 1 d . . . . .
H49A H 1.005242 0.393285 0.411095 0.042 Uiso 1 1 calc R U . . .
H49B H 0.980911 0.465746 0.435760 0.042 Uiso 1 1 calc R U . . .
H49C H 0.996053 0.452429 0.367918 0.042 Uiso 1 1 calc R U . . .
C50 C 1.1393(2) 0.56079(16) 0.40986(14) 0.0272(6) Uani 1 1 d . . . . .
H50A H 1.103321 0.580305 0.440201 0.033 Uiso 1 1 calc R U . . .
H50B H 1.110183 0.566015 0.371758 0.033 Uiso 1 1 calc R U . . .
C51 C 1.2444(2) 0.60602(16) 0.41388(14) 0.0274(6) Uani 1 1 d . . . . .
C52 C 1.2814(3) 0.64507(18) 0.36723(15) 0.0334(7) Uani 1 1 d . . . . .
H52A H 1.241399 0.640185 0.332956 0.040 Uiso 1 1 calc R U . . .
C53 C 1.3757(3) 0.69105(19) 0.36984(15) 0.0379(8) Uani 1 1 d . . . . .
H53A H 1.398845 0.719148 0.338351 0.045 Uiso 1 1 calc R U . . .
C54 C 1.4360(3) 0.69574(19) 0.41889(15) 0.0366(8) Uani 1 1 d . . . . .
H54A H 1.501302 0.725982 0.420390 0.044 Uiso 1 1 calc R U . . .
C55 C 1.4010(2) 0.65617(17) 0.46584(14) 0.0309(7) Uani 1 1 d . . . . .
H55A H 1.442869 0.659396 0.499007 0.037 Uiso 1 1 calc R U . . .
C56 C 1.3049(2) 0.61181(16) 0.46468(14) 0.0259(6) Uani 1 1 d . . . . .
C101 C 0.3674(3) 0.17369(16) 0.82339(13) 0.0281(7) Uani 1 1 d . . . . .
C102 C 0.3031(3) 0.21254(16) 0.85581(13) 0.0270(6) Uani 1 1 d . . . . .
C103 C 0.2023(3) 0.19069(17) 0.85629(15) 0.0340(7) Uani 1 1 d . . . . .
H10B H 0.165448 0.149500 0.832580 0.041 Uiso 1 1 calc R U . . .
C104 C 0.1563(3) 0.23055(19) 0.89235(17) 0.0373(8) Uani 1 1 d . . . . .
H10C H 0.087187 0.215560 0.894480 0.045 Uiso 1 1 calc R U . . .
C105 C 0.2106(2) 0.29239(18) 0.92550(16) 0.0318(7) Uani 1 1 d . . . . .
H10D H 0.179278 0.320223 0.949831 0.038 Uiso 1 1 calc R U . . .
C106 C 0.3118(2) 0.31231(15) 0.92203(12) 0.0224(6) Uani 1 1 d . . . . .
C107 C 0.3906(2) 0.37264(15) 0.95399(11) 0.0197(5) Uani 1 1 d . . . . .
C108 C 0.2943(2) 0.45721(16) 0.96685(14) 0.0258(6) Uani 1 1 d . . . . .
C109 C 0.2284(3) 0.4564(2) 1.01027(16) 0.0355(7) Uani 1 1 d . . . . .
H10E H 0.236359 0.436269 1.045696 0.043 Uiso 1 1 calc R U . . .
C110 C 0.1501(3) 0.4857(3) 1.0014(2) 0.0490(10) Uani 1 1 d . . . . .
H11B H 0.104321 0.484982 1.030747 0.059 Uiso 1 1 calc R U . . .
C111 C 0.1392(3) 0.5155(3) 0.9502(2) 0.0481(10) Uani 1 1 d . . . . .
H11C H 0.085718 0.535054 0.944371 0.058 Uiso 1 1 calc R U . . .
C112 C 0.2063(2) 0.51704(19) 0.90700(17) 0.0348(7) Uani 1 1 d . . . . .
H11D H 0.198192 0.537580 0.871786 0.042 Uiso 1 1 calc R U . . .
C113 C 0.2852(2) 0.48872(16) 0.91498(14) 0.0274(6) Uani 1 1 d . . . . .
C114 C 0.3600(2) 0.49431(17) 0.86915(14) 0.0291(6) Uani 1 1 d . . . . .
H11E H 0.345842 0.524235 0.838934 0.035 Uiso 1 1 calc R U . . .
H11F H 0.425557 0.519126 0.886967 0.035 Uiso 1 1 calc R U . . .
C115 C 0.2696(3) 0.3912(2) 0.80729(15) 0.0381(8) Uani 1 1 d . . . . .
H11G H 0.214138 0.386427 0.832561 0.057 Uiso 1 1 calc R U . . .
H11H H 0.264107 0.422521 0.776634 0.057 Uiso 1 1 calc R U . . .
H11I H 0.269323 0.343370 0.789772 0.057 Uiso 1 1 calc R U . . .
C116 C 0.4447(3) 0.4305(2) 0.80395(14) 0.0373(8) Uani 1 1 d . . . . .
H11J H 0.448327 0.471392 0.779848 0.045 Uiso 1 1 calc R U . . .
H11K H 0.433105 0.386009 0.777468 0.045 Uiso 1 1 calc R U . . .
C117 C 0.5426(3) 0.44313(17) 0.83685(14) 0.0316(7) Uani 1 1 d . . . . .
H11L H 0.592444 0.480039 0.817991 0.038 Uiso 1 1 calc R U . . .
H11M H 0.536986 0.463196 0.876841 0.038 Uiso 1 1 calc R U . . .
C118 C 0.5974(3) 0.35176(19) 0.78089(14) 0.0355(8) Uani 1 1 d . . . . .
H11N H 0.536489 0.337617 0.757020 0.053 Uiso 1 1 calc R U . . .
H11O H 0.645298 0.390509 0.763462 0.053 Uiso 1 1 calc R U . . .
H11P H 0.623384 0.309943 0.783046 0.053 Uiso 1 1 calc R U . . .
C119 C 0.6699(2) 0.39916(17) 0.87617(14) 0.0289(6) Uani 1 1 d . . . . .
H11Q H 0.660076 0.426198 0.912514 0.035 Uiso 1 1 calc R U . . .
H11R H 0.721592 0.431760 0.855053 0.035 Uiso 1 1 calc R U . . .
C120 C 0.7034(2) 0.33400(17) 0.89099(14) 0.0286(6) Uani 1 1 d . . . . .
H12B H 0.715614 0.307582 0.854892 0.034 Uiso 1 1 calc R U . . .
H12C H 0.765251 0.350317 0.914819 0.034 Uiso 1 1 calc R U . . .
C121 C 0.6428(2) 0.30971(17) 0.98627(13) 0.0266(6) Uani 1 1 d . . . . .
H12D H 0.592962 0.278052 1.008397 0.040 Uiso 1 1 calc R U . . .
H12E H 0.707818 0.307929 0.999556 0.040 Uiso 1 1 calc R U . . .
H12F H 0.638275 0.359459 0.992212 0.040 Uiso 1 1 calc R U . . .
C122 C 0.6300(3) 0.20790(17) 0.91632(14) 0.0295(7) Uani 1 1 d . . . . .
H12G H 0.577038 0.178141 0.938404 0.035 Uiso 1 1 calc R U . . .
H12H H 0.692964 0.204918 0.933406 0.035 Uiso 1 1 calc R U . . .
C123 C 0.6195(3) 0.17604(17) 0.85423(15) 0.0325(7) Uani 1 1 d . . . . .
C124 C 0.6950(3) 0.14987(18) 0.83183(18) 0.0390(8) Uani 1 1 d . . . . .
H12I H 0.751901 0.154106 0.855507 0.047 Uiso 1 1 calc R U . . .
C125 C 0.6879(4) 0.1179(2) 0.7757(2) 0.0516(12) Uani 1 1 d . . . . .
H12J H 0.739090 0.099763 0.761024 0.062 Uiso 1 1 calc R U . . .
C126 C 0.6046(4) 0.1128(2) 0.74101(18) 0.0534(12) Uani 1 1 d . . . . .
H12K H 0.599539 0.091347 0.702370 0.064 Uiso 1 1 calc R U . . .
C127 C 0.5295(3) 0.13840(19) 0.76192(16) 0.0428(9) Uani 1 1 d . . . . .
H12L H 0.473619 0.134722 0.737512 0.051 Uiso 1 1 calc R U . . .
C128 C 0.5350(3) 0.16979(17) 0.81890(14) 0.0323(7) Uani 1 1 d . . . . .
C57 C 0.6540(2) 0.32980(15) 0.17761(12) 0.0229(6) Uani 1 1 d . . . . .
C58 C 0.7128(2) 0.28859(15) 0.14261(12) 0.0223(6) Uani 1 1 d . . . . .
C59 C 0.8131(2) 0.30952(16) 0.13748(14) 0.0269(6) Uani 1 1 d . . . . .
H59A H 0.853104 0.351749 0.158650 0.032 Uiso 1 1 calc R U . . .
C60 C 0.8534(2) 0.26668(18) 0.10030(17) 0.0335(7) Uani 1 1 d . . . . .
H60A H 0.921798 0.280367 0.095006 0.040 Uiso 1 1 calc R U . . .
C61 C 0.7939(2) 0.20345(18) 0.07057(16) 0.0332(7) Uani 1 1 d . . . . .
H61A H 0.821051 0.173725 0.045358 0.040 Uiso 1 1 calc R U . . .
C62 C 0.6938(2) 0.18541(16) 0.07899(13) 0.0251(6) Uani 1 1 d . . . . .
C63 C 0.6110(2) 0.12507(16) 0.05029(14) 0.0252(6) Uani 1 1 d . . . . .
N15 N 0.6161(5) 0.0629(4) 0.0286(2) 0.0249(11) Uani 0.748(5) 1 d . U P A 1
N16 N 0.6426(4) 0.0802(2) 0.1656(2) 0.0282(8) Uani 0.748(5) 1 d . U P A 1
N17 N 0.4297(4) 0.1278(3) 0.1708(2) 0.0275(9) Uani 0.748(5) 1 d . U P A 1
C64 C 0.7002(4) 0.0374(3) 0.0384(2) 0.0258(8) Uani 0.748(5) 1 d . U P A 1
C65 C 0.7615(4) 0.0329(3) -0.0068(2) 0.0301(8) Uani 0.748(5) 1 d . U P A 1
H65A H 0.749753 0.049574 -0.043131 0.036 Uiso 0.748(5) 1 calc R U P A 1
C66 C 0.8401(4) 0.0041(3) 0.0009(3) 0.0349(9) Uani 0.748(5) 1 d . U P A 1
H66A H 0.882032 0.000847 -0.029969 0.042 Uiso 0.748(5) 1 calc R U P A 1
C67 C 0.8560(4) -0.0199(3) 0.0550(3) 0.0373(9) Uani 0.748(5) 1 d . U P A 1
H67A H 0.910365 -0.038403 0.061220 0.045 Uiso 0.748(5) 1 calc R U P A 1
C68 C 0.7927(4) -0.0169(3) 0.0999(2) 0.0332(9) Uani 0.748(5) 1 d . U P A 1
H68A H 0.803287 -0.034076 0.136232 0.040 Uiso 0.748(5) 1 calc R U P A 1
C69 C 0.7149(4) 0.0111(2) 0.0914(3) 0.0284(8) Uani 0.748(5) 1 d . U P A 1
C70 C 0.6425(4) 0.0083(2) 0.1387(2) 0.0287(8) Uani 0.748(5) 1 d . U P A 1
H70A H 0.576038 -0.016582 0.122132 0.034 Uiso 0.748(5) 1 calc R U P A 1
H70B H 0.657548 -0.020849 0.169223 0.034 Uiso 0.748(5) 1 calc R U P A 1
C71 C 0.7356(4) 0.1145(3) 0.1974(2) 0.0339(10) Uani 0.748(5) 1 d . U P A 1
H71A H 0.789336 0.118666 0.170922 0.051 Uiso 0.748(5) 1 calc R U P A 1
H71B H 0.735701 0.162774 0.213836 0.051 Uiso 0.748(5) 1 calc R U P A 1
H71C H 0.744073 0.084982 0.228789 0.051 Uiso 0.748(5) 1 calc R U P A 1
C72 C 0.5626(4) 0.0740(3) 0.2051(2) 0.0313(9) Uani 0.748(5) 1 d . U P A 1
H72A H 0.576020 0.119020 0.231146 0.038 Uiso 0.748(5) 1 calc R U P A 1
H72B H 0.560629 0.033664 0.229534 0.038 Uiso 0.748(5) 1 calc R U P A 1
C73 C 0.4620(4) 0.0609(3) 0.1744(2) 0.0299(9) Uani 0.748(5) 1 d . U P A 1
H73A H 0.464006 0.038846 0.134651 0.036 Uiso 0.748(5) 1 calc R U P A 1
H73B H 0.413055 0.025878 0.195366 0.036 Uiso 0.748(5) 1 calc R U P A 1
C74 C 0.4125(4) 0.1560(3) 0.2298(2) 0.0328(10) Uani 0.748(5) 1 d . U P A 1
H74A H 0.474262 0.170889 0.252829 0.049 Uiso 0.748(5) 1 calc R U P A 1
H74B H 0.386465 0.197686 0.226962 0.049 Uiso 0.748(5) 1 calc R U P A 1
H74C H 0.365351 0.118082 0.248475 0.049 Uiso 0.748(5) 1 calc R U P A 1
C75 C 0.3400(3) 0.10561(18) 0.13628(16) 0.0367(7) Uani 0.748(5) 1 d . U P A 1
H75A H 0.288662 0.072878 0.157535 0.044 Uiso 0.748(5) 1 calc R U P A 1
H75B H 0.349546 0.079037 0.099640 0.044 Uiso 0.748(5) 1 calc R U P A 1
C76 C 0.3083(3) 0.17163(19) 0.12306(16) 0.0355(7) Uani 0.748(5) 1 d . U P A 1
H76A H 0.244949 0.156446 0.100757 0.043 Uiso 0.748(5) 1 calc R U P A 1
H76B H 0.299527 0.198399 0.159772 0.043 Uiso 0.748(5) 1 calc R U P A 1
N15' N 0.6289(16) 0.0701(13) 0.0159(9) 0.0249(16) Uani 0.252(5) 1 d . U P A 2
N16' N 0.6682(11) 0.0744(7) 0.1485(6) 0.0292(12) Uani 0.252(5) 1 d . U P A 2
N17' N 0.4504(13) 0.1178(10) 0.1671(9) 0.0296(13) Uani 0.252(5) 1 d . U P A 2
C64' C 0.7182(12) 0.0465(8) 0.0178(7) 0.0266(12) Uani 0.252(5) 1 d . U P A 2
C65' C 0.7746(10) 0.0513(8) -0.0316(7) 0.0297(13) Uani 0.252(5) 1 d . U P A 2
H65B H 0.757068 0.071368 -0.065097 0.036 Uiso 0.252(5) 1 calc R U P A 2
C66' C 0.8586(11) 0.0254(8) -0.0301(7) 0.0349(14) Uani 0.252(5) 1 d . U P A 2
H66B H 0.902834 0.030426 -0.060714 0.042 Uiso 0.252(5) 1 calc R U P A 2
C67' C 0.8717(12) -0.0091(8) 0.0217(8) 0.0360(14) Uani 0.252(5) 1 d . U P A 2
H67B H 0.920754 -0.033939 0.021365 0.043 Uiso 0.252(5) 1 calc R U P A 2
C68' C 0.8194(13) -0.0096(8) 0.0719(9) 0.0336(12) Uani 0.252(5) 1 d . U P A 2
H68B H 0.837331 -0.026459 0.106914 0.040 Uiso 0.252(5) 1 calc R U P A 2
C69' C 0.7396(11) 0.0166(8) 0.0662(8) 0.0304(11) Uani 0.252(5) 1 d . U P A 2
C70' C 0.6757(13) 0.0068(7) 0.1156(8) 0.0286(12) Uani 0.252(5) 1 d . U P A 2
H70C H 0.699419 -0.022459 0.142849 0.034 Uiso 0.252(5) 1 calc R U P A 2
H70D H 0.609224 -0.021478 0.101158 0.034 Uiso 0.252(5) 1 calc R U P A 2
C71' C 0.7658(12) 0.1098(8) 0.1790(7) 0.0297(17) Uani 0.252(5) 1 d . U P A 2
H71D H 0.817099 0.117117 0.150658 0.044 Uiso 0.252(5) 1 calc R U P A 2
H71E H 0.765206 0.156595 0.198246 0.044 Uiso 0.252(5) 1 calc R U P A 2
H71F H 0.778726 0.078619 0.208023 0.044 Uiso 0.252(5) 1 calc R U P A 2
C72' C 0.5918(13) 0.0631(9) 0.1893(7) 0.0314(13) Uani 0.252(5) 1 d . U P A 2
H72C H 0.606979 0.104961 0.218762 0.038 Uiso 0.252(5) 1 calc R U P A 2
H72D H 0.591449 0.019634 0.209547 0.038 Uiso 0.252(5) 1 calc R U P A 2
C73' C 0.4878(12) 0.0534(9) 0.1620(7) 0.0295(14) Uani 0.252(5) 1 d . U P A 2
H73C H 0.488007 0.037666 0.120284 0.035 Uiso 0.252(5) 1 calc R U P A 2
H73D H 0.441465 0.013804 0.180359 0.035 Uiso 0.252(5) 1 calc R U P A 2
C74' C 0.4452(13) 0.1412(8) 0.2291(7) 0.0313(16) Uani 0.252(5) 1 d . U P A 2
H74D H 0.420401 0.183831 0.232190 0.047 Uiso 0.252(5) 1 calc R U P A 2
H74E H 0.401154 0.101930 0.248192 0.047 Uiso 0.252(5) 1 calc R U P A 2
H74F H 0.510601 0.153295 0.247937 0.047 Uiso 0.252(5) 1 calc R U P A 2
C75' C 0.3400(3) 0.10561(18) 0.13628(16) 0.0367(7) Uani 0.252(5) 1 d . . P A 2
H75C H 0.336101 0.075291 0.099419 0.044 Uiso 0.252(5) 1 calc R U P A 2
H75D H 0.291534 0.077384 0.161891 0.044 Uiso 0.252(5) 1 calc R U P A 2
C76' C 0.3083(3) 0.17163(19) 0.12306(16) 0.0355(7) Uani 0.252(5) 1 d . . P A 2
H76C H 0.244949 0.156446 0.100757 0.043 Uiso 0.252(5) 1 calc R U P A 2
H76D H 0.299527 0.198399 0.159772 0.043 Uiso 0.252(5) 1 calc R U P A 2
C77 C 0.3623(2) 0.19657(18) 0.02610(14) 0.0286(6) Uani 1 1 d . . . . .
H77A H 0.362160 0.145850 0.019026 0.043 Uiso 1 1 calc R U . . .
H77B H 0.298131 0.201736 0.014639 0.043 Uiso 1 1 calc R U . . .
H77C H 0.412579 0.226762 0.003300 0.043 Uiso 1 1 calc R U . . .
C78 C 0.3832(2) 0.29724(17) 0.09776(15) 0.0289(6) Uani 1 1 d . . . . .
H78A H 0.319507 0.301541 0.083038 0.035 Uiso 1 1 calc R U . . .
H78B H 0.434602 0.326489 0.074340 0.035 Uiso 1 1 calc R U . . .
C79 C 0.4002(3) 0.32878(17) 0.16034(15) 0.0312(7) Uani 1 1 d . . . . .
C80 C 0.3289(3) 0.3550(2) 0.18674(19) 0.0423(9) Uani 1 1 d . . . . .
H80A H 0.269734 0.351830 0.165580 0.051 Uiso 1 1 calc R U . . .
C81 C 0.3424(3) 0.3860(2) 0.2436(2) 0.0506(11) Uani 1 1 d . . . . .
H81A H 0.292934 0.403900 0.260979 0.061 Uiso 1 1 calc R U . . .
C82 C 0.4275(3) 0.3905(2) 0.27456(17) 0.0469(10) Uani 1 1 d . . . . .
H82A H 0.436752 0.411879 0.313332 0.056 Uiso 1 1 calc R U . . .
C83 C 0.5009(3) 0.36403(18) 0.24956(15) 0.0366(8) Uani 1 1 d . . . . .
H83A H 0.559039 0.366509 0.271448 0.044 Uiso 1 1 calc R U . . .
C84 C 0.4876(2) 0.33376(16) 0.19185(14) 0.0295(7) Uani 1 1 d . . . . .
C85 C 0.9525(6) 0.9117(4) 0.7854(3) 0.0578(9) Uani 0.4 1 d D U P B 1
F1 F 0.9714(5) 0.9076(5) 0.7301(3) 0.0665(11) Uani 0.4 1 d D U P B 1
F2 F 0.8721(5) 0.8551(4) 0.7904(3) 0.0644(13) Uani 0.4 1 d D U P B 1
F3 F 1.0247(5) 0.8955(5) 0.8145(3) 0.0599(12) Uani 0.4 1 d D U P B 1
S1 S 0.9321(2) 0.9973(2) 0.81460(16) 0.0490(6) Uani 0.4 1 d D U P B 1
O9 O 1.0268(4) 1.0476(5) 0.8083(4) 0.0583(10) Uani 0.4 1 d D U P B 1
O10 O 0.9081(6) 0.9805(5) 0.8736(3) 0.0524(13) Uani 0.4 1 d D U P B 1
O11 O 0.8522(5) 1.0026(7) 0.7769(3) 0.0519(12) Uani 0.4 1 d D U P B 1
C85' C 0.9515(7) 0.9175(5) 0.8055(4) 0.0582(9) Uani 0.3 1 d D U P C 2
F1' F 0.8917(7) 0.8705(6) 0.7679(4) 0.0676(14) Uani 0.3 1 d D U P C 2
F2' F 0.9240(6) 0.9047(5) 0.8593(3) 0.0601(12) Uani 0.3 1 d D U P C 2
F3' F 1.0421(5) 0.9141(6) 0.8010(4) 0.0586(12) Uani 0.3 1 d D U P C 2
S1' S 0.9505(3) 1.0080(2) 0.78861(18) 0.0499(7) Uani 0.3 1 d D U P C 2
O9' O 0.9950(7) 1.0089(7) 0.7326(3) 0.0616(12) Uani 0.3 1 d D U P C 2
O10' O 0.8487(6) 1.0064(9) 0.7882(5) 0.0522(13) Uani 0.3 1 d D U P C 2
O11' O 1.0088(7) 1.0564(6) 0.8350(4) 0.0523(12) Uani 0.3 1 d D U P C 2
C85" C 1.0014(6) 0.9938(5) 0.7727(4) 0.0561(9) Uani 0.3 1 d D U P D 3
F1" F 1.0460(6) 1.0481(5) 0.7406(4) 0.0628(13) Uani 0.3 1 d D U P D 3
F2" F 0.9498(6) 0.9424(5) 0.7349(4) 0.0626(12) Uani 0.3 1 d D U P D 3
F3" F 1.0691(6) 0.9702(5) 0.7977(3) 0.0593(11) Uani 0.3 1 d D U P D 3
S1" S 0.9265(3) 1.0274(3) 0.82563(18) 0.0461(7) Uani 0.3 1 d D U P D 3
O9" O 0.8585(6) 1.0476(6) 0.7889(4) 0.0544(12) Uani 0.3 1 d D U P D 3
O10" O 0.8858(8) 0.9688(5) 0.8610(4) 0.0552(13) Uani 0.3 1 d D U P D 3
O11" O 0.9994(6) 1.0860(5) 0.8564(4) 0.0559(14) Uani 0.3 1 d D U P D 3
N25 N 0.9230(8) 0.2461(7) 0.9518(5) 0.088(2) Uani 0.630(8) 1 d D U P E 1
C87 C 0.9465(7) 0.2859(6) 0.9158(6) 0.0706(19) Uani 0.630(8) 1 d D U P E 1
C88 C 0.9866(6) 0.3354(5) 0.8740(5) 0.076(2) Uani 0.630(8) 1 d D U P E 1
H88A H 0.940408 0.362765 0.864793 0.114 Uiso 0.630(8) 1 calc R U P E 1
H88B H 0.998771 0.308570 0.838594 0.114 Uiso 0.630(8) 1 calc R U P E 1
H88C H 1.048271 0.368841 0.889722 0.114 Uiso 0.630(8) 1 calc R U P E 1
N25' N 0.8881(12) 0.2224(8) 0.9342(9) 0.083(3) Uani 0.370(8) 1 d D U P E 2
C87' C 0.9271(15) 0.2826(10) 0.9425(12) 0.079(3) Uani 0.370(8) 1 d D U P E 2
C88' C 0.9769(12) 0.3553(8) 0.9628(10) 0.086(3) Uani 0.370(8) 1 d D U P E 2
H88D H 1.011798 0.380511 0.930986 0.129 Uiso 0.370(8) 1 calc R U P E 2
H88E H 1.023836 0.355195 0.994412 0.129 Uiso 0.370(8) 1 calc R U P E 2
H88F H 0.929430 0.380046 0.977087 0.129 Uiso 0.370(8) 1 calc R U P E 2
N26 N 0.8754(4) 0.7170(3) 0.9245(3) 0.0759(17) Uani 0.779(7) 1 d D U P F 1
C89 C 0.9104(7) 0.7718(5) 0.9402(5) 0.0743(19) Uani 0.779(7) 1 d D U P F 1
C90 C 0.9616(6) 0.8464(4) 0.9606(5) 0.089(2) Uani 0.779(7) 1 d D U P F 1
H90A H 1.015000 0.846855 0.988155 0.133 Uiso 0.779(7) 1 calc R U P F 1
H90B H 0.915723 0.869233 0.979894 0.133 Uiso 0.779(7) 1 calc R U P F 1
H90C H 0.988258 0.873292 0.927539 0.133 Uiso 0.779(7) 1 calc R U P F 1
N26' N 0.9326(17) 0.7872(15) 0.8307(12) 0.090(4) Uani 0.221(7) 1 d D U P F 2
C89' C 0.9248(19) 0.7890(16) 0.8795(13) 0.080(3) Uani 0.221(7) 1 d D U P F 2
C90' C 0.928(3) 0.794(2) 0.9458(13) 0.081(3) Uani 0.221(7) 1 d D U P F 2
H90D H 0.939523 0.749973 0.959383 0.122 Uiso 0.221(7) 1 calc R U P F 2
H90E H 0.866153 0.799589 0.959839 0.122 Uiso 0.221(7) 1 calc R U P F 2
H90F H 0.981698 0.836031 0.960780 0.122 Uiso 0.221(7) 1 calc R U P F 2
C86 C 0.93886(15) 0.47488(16) 0.78012(10) 0.0395(4) Uani 0.2 1 d D U P G 1
F4 F 1.0249(9) 0.4609(10) 0.7955(6) 0.0474(11) Uani 0.2 1 d D U P G 1
F5 F 0.8661(9) 0.4147(7) 0.7827(6) 0.0471(11) Uani 0.2 1 d D U P G 1
F6 F 0.9560(9) 0.5034(8) 0.7238(5) 0.0500(10) Uani 0.2 1 d D U P G 1
S2 S 0.9138(3) 0.5485(3) 0.8172(2) 0.0553(6) Uani 0.2 1 d D U P G 1
O12 O 0.8249(11) 0.5575(11) 0.7846(8) 0.0532(12) Uani 0.2 1 d D U P G 1
O13 O 0.8868(11) 0.5462(10) 0.8730(6) 0.0537(11) Uani 0.2 1 d D U P G 1
O14 O 0.9905(10) 0.6052(9) 0.7949(8) 0.0542(12) Uani 0.2 1 d D U P G 1
C86' C 0.9390(6) 0.4482(5) 0.7964(4) 0.0470(7) Uani 0.3 1 d D U P H 2
F4' F 1.0303(6) 0.4376(6) 0.8077(5) 0.0468(11) Uani 0.3 1 d D U P H 2
F5' F 0.9032(6) 0.4139(5) 0.8510(4) 0.0500(12) Uani 0.3 1 d D U P H 2
F6' F 0.9033(6) 0.4082(5) 0.7544(4) 0.0518(9) Uani 0.3 1 d D U P H 2
S2' S 0.93472(19) 0.53337(19) 0.80339(13) 0.0531(5) Uani 0.3 1 d D U P H 2
O12' O 0.9992(7) 0.5680(6) 0.7608(5) 0.0531(10) Uani 0.3 1 d D U P H 2
O13' O 0.9681(8) 0.5641(7) 0.8668(4) 0.0530(11) Uani 0.3 1 d D U P H 2
O14' O 0.8315(8) 0.5271(7) 0.7920(6) 0.0534(11) Uani 0.3 1 d D U P H 2
C86" C 0.9138(3) 0.5485(3) 0.8172(2) 0.0553(6) Uani 0.35 1 d D U P I 3
F4" F 0.8170(6) 0.5498(6) 0.8043(4) 0.0538(11) Uani 0.35 1 d D U P I 3
F5" F 0.9250(6) 0.5523(5) 0.8725(3) 0.0557(11) Uani 0.35 1 d D U P I 3
F6" F 0.9621(5) 0.6175(5) 0.8051(4) 0.0568(10) Uani 0.35 1 d D U P I 3
S2" S 0.93886(15) 0.47488(16) 0.78012(10) 0.0395(4) Uani 0.35 1 d D U P I 3
O12" O 1.0370(6) 0.4901(6) 0.8068(4) 0.0500(10) Uani 0.35 1 d D U P I 3
O13" O 0.8601(6) 0.4119(5) 0.8024(4) 0.0469(10) Uani 0.35 1 d D U P I 3
O14" O 0.9243(6) 0.4810(6) 0.7215(4) 0.0502(10) Uani 0.35 1 d D U P I 3
C86* S 0.93472(19) 0.53337(19) 0.80339(13) 0.0531(5) Uani 0.15 1 d D U P J 4
F4* O 0.9715(14) 0.5809(12) 0.7687(9) 0.0544(12) Uani 0.15 1 d D U P J 4
F5* O 0.9846(14) 0.5696(13) 0.8576(8) 0.0545(12) Uani 0.15 1 d D U P J 4
F6* O 0.8400(13) 0.5415(14) 0.8154(10) 0.0539(11) Uani 0.15 1 d D U P J 4
S2* C 0.9390(6) 0.4482(5) 0.7964(4) 0.0470(7) Uani 0.15 1 d D U P J 4
O12* F 1.0468(10) 0.4530(14) 0.8051(10) 0.0464(12) Uani 0.15 1 d D U P J 4
O13* F 0.8780(11) 0.4041(9) 0.8311(7) 0.0451(12) Uani 0.15 1 d D U P J 4
O14* F 0.9186(10) 0.4300(10) 0.7321(6) 0.0494(11) Uani 0.15 1 d D U P J 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 82.08(10) . . ?
N2 Cu1 O2 79.41(9) . . ?
N1 Cu1 O2 158.43(9) . . ?
N2 Cu1 N6 160.86(10) . . ?
N1 Cu1 N6 97.21(10) . . ?
O2 Cu1 N6 96.67(9) . . ?
N2 Cu1 N5 112.74(9) . . ?
N1 Cu1 N5 105.43(9) . . ?
O2 Cu1 N5 91.94(9) . . ?
N6 Cu1 N5 85.98(10) . . ?
N8 Cu2 N7 82.05(11) . . ?
N8 Cu2 N12 161.99(10) . . ?
N7 Cu2 N12 97.94(10) . . ?
N8 Cu2 O4 79.52(9) . . ?
N7 Cu2 O4 158.06(10) . . ?
N12 Cu2 O4 95.95(9) . . ?
N8 Cu2 N11 111.02(10) . . ?
N7 Cu2 N11 106.80(10) . . ?
N12 Cu2 N11 86.32(10) . . ?
O4 Cu2 N11 90.94(9) . . ?
N3 Cu3 N9 179.03(12) . . ?
N20 Cu6 N19 81.94(11) . . ?
N20 Cu6 O8 79.14(9) . . ?
N19 Cu6 O8 157.70(10) . . ?
N20 Cu6 N24 159.92(10) . . ?
N19 Cu6 N24 97.37(11) . . ?
O8 Cu6 N24 96.37(9) . . ?
N20 Cu6 N23 114.18(10) . . ?
N19 Cu6 N23 105.98(10) . . ?
O8 Cu6 N23 92.56(9) . . ?
N24 Cu6 N23 85.41(10) . . ?
N21 Cu7 N21 180.0 2_667 . ?
N14 Cu4 N13 81.28(11) . . ?
N14 Cu4 O6 79.40(9) . . ?
N13 Cu4 O6 157.56(10) . . ?
N14 Cu4 N18 158.20(10) . . ?
N13 Cu4 N18 97.20(11) . . ?
O6 Cu4 N18 96.50(9) . . ?
N14 Cu4 N17' 109.4(4) . . ?
N13 Cu4 N17' 110.5(5) . . ?
O6 Cu4 N17' 86.7(5) . . ?
N18 Cu4 N17' 91.6(4) . . ?
N14 Cu4 N17 118.06(15) . . ?
N13 Cu4 N17 105.56(15) . . ?
O6 Cu4 N17 93.60(14) . . ?
N18 Cu4 N17 83.42(15) . . ?
N15 Cu5 N15 180.0 2_655 . ?
N15 Cu5 N15' 10.3(6) 2_655 2_655 ?
N15 Cu5 N15' 169.7(6) . 2_655 ?
N15' Cu5 N15' 180.0 2_655 . ?
C7 O2 Cu1 112.97(17) . . ?
C35 O4 Cu2 113.88(17) . . ?
C107 O8 Cu6 113.32(17) . . ?
C63 O6 Cu4 113.12(18) . . ?
C1 N1 C28 122.3(2) . . ?
C1 N1 Cu1 114.76(19) . . ?
C28 N1 Cu1 122.23(19) . . ?
C2 N2 C6 123.4(2) . . ?
C2 N2 Cu1 116.56(19) . . ?
C6 N2 Cu1 119.33(19) . . ?
C7 N3 C8 123.6(2) . . ?
C7 N3 Cu3 112.2(2) . . ?
C8 N3 Cu3 121.13(19) . . ?
C16 N4 C15 109.5(3) . . ?
C16 N4 C14 111.0(3) . . ?
C15 N4 C14 109.6(3) . . ?
C18 N5 C17 109.9(2) . . ?
C18 N5 C19 110.2(2) . . ?
C17 N5 C19 106.9(2) . . ?
C18 N5 Cu1 111.99(19) . . ?
C17 N5 Cu1 120.03(19) . . ?
C19 N5 Cu1 96.72(17) . . ?
C21 N6 C20 109.5(2) . . ?
C21 N6 C22 108.2(2) . . ?
C20 N6 C22 111.8(2) . . ?
C21 N6 Cu1 110.18(17) . . ?
C20 N6 Cu1 108.82(18) . . ?
C22 N6 Cu1 108.32(17) . . ?
C29 N7 C56 121.9(2) . . ?
C29 N7 Cu2 115.0(2) . . ?
C56 N7 Cu2 122.8(2) . . ?
C30 N8 C34 122.9(3) . . ?
C30 N8 Cu2 116.7(2) . . ?
C34 N8 Cu2 119.57(19) . . ?
C35 N9 C36 123.2(3) . . ?
C35 N9 Cu3 110.7(2) . . ?
C36 N9 Cu3 122.8(2) . . ?
C43 N10 C44 109.5(3) . . ?
C43 N10 C42 109.1(3) . . ?
C44 N10 C42 111.8(3) . . ?
C46 N11 C47 109.7(2) . . ?
C46 N11 C45 110.3(2) . . ?
C47 N11 C45 107.3(2) . . ?
C46 N11 Cu2 112.91(19) . . ?
C47 N11 Cu2 97.05(18) . . ?
C45 N11 Cu2 118.51(19) . . ?
C49 N12 C50 107.6(2) . . ?
C49 N12 C48 109.8(2) . . ?
C50 N12 C48 112.9(2) . . ?
C49 N12 Cu2 111.19(19) . . ?
C50 N12 Cu2 107.24(18) . . ?
C48 N12 Cu2 108.08(19) . . ?
C101 N19 C128 122.1(3) . . ?
C101 N19 Cu6 114.8(2) . . ?
C128 N19 Cu6 122.1(2) . . ?
C106 N20 C102 123.0(3) . . ?
C106 N20 Cu6 119.5(2) . . ?
C102 N20 Cu6 116.8(2) . . ?
C107 N21 C108 123.5(3) . . ?
C107 N21 Cu7 111.9(2) . . ?
C108 N21 Cu7 120.7(2) . . ?
C115 N22 C116 109.7(3) . . ?
C115 N22 C114 109.2(3) . . ?
C116 N22 C114 110.7(3) . . ?
C119 N23 C118 109.5(3) . . ?
C119 N23 C117 107.6(3) . . ?
C118 N23 C117 109.2(2) . . ?
C119 N23 Cu6 97.35(17) . . ?
C118 N23 Cu6 114.11(19) . . ?
C117 N23 Cu6 118.01(19) . . ?
C121 N24 C120 108.4(2) . . ?
C121 N24 C122 108.2(2) . . ?
C120 N24 C122 112.5(2) . . ?
C121 N24 Cu6 110.87(18) . . ?
C120 N24 Cu6 108.88(19) . . ?
C122 N24 Cu6 108.0(2) . . ?
C57 N13 C84 121.9(3) . . ?
C57 N13 Cu4 115.8(2) . . ?
C84 N13 Cu4 121.7(2) . . ?
C58 N14 C62 122.9(3) . . ?
C58 N14 Cu4 117.3(2) . . ?
C62 N14 Cu4 118.9(2) . . ?
C77 N18 C78 107.9(3) . . ?
C77 N18 C76 108.8(2) . . ?
C78 N18 C76 112.2(2) . . ?
C77 N18 C76' 108.8(2) . . ?
C78 N18 C76' 112.2(2) . . ?
C77 N18 Cu4 110.96(19) . . ?
C78 N18 Cu4 108.31(19) . . ?
C76 N18 Cu4 108.7(2) . . ?
C76' N18 Cu4 108.7(2) . . ?
O1 C1 N1 129.3(3) . . ?
O1 C1 C2 118.6(3) . . ?
N1 C1 C2 112.0(2) . . ?
N2 C2 C3 120.1(3) . . ?
N2 C2 C1 113.8(2) . . ?
C3 C2 C1 125.9(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?
N2 C6 C5 119.8(3) . . ?
N2 C6 C7 109.0(2) . . ?
C5 C6 C7 131.0(3) . . ?
O2 C7 N3 119.9(3) . . ?
O2 C7 C6 114.3(2) . . ?
N3 C7 C6 125.8(3) . . ?
C9 C8 C13 120.8(3) . . ?
C9 C8 N3 120.1(3) . . ?
C13 C8 N3 118.9(3) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C8 C13 C12 118.0(3) . . ?
C8 C13 C14 121.2(3) . . ?
C12 C13 C14 120.8(3) . . ?
N4 C14 C13 112.5(3) . . ?
N4 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 114.3(3) . . ?
N4 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N5 C17 C16 114.8(3) . . ?
N5 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
N5 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C20 112.3(2) . . ?
N5 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N5 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
N6 C20 C19 110.3(2) . . ?
N6 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
N6 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 114.2(2) . . ?
N6 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
N6 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C28 119.1(3) . . ?
C24 C23 C22 119.2(3) . . ?
C28 C23 C22 121.7(3) . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
N1 C28 C27 123.5(3) . . ?
N1 C28 C23 117.7(2) . . ?
C27 C28 C23 118.7(3) . . ?
O3 C29 N7 129.9(3) . . ?
O3 C29 C30 118.6(3) . . ?
N7 C29 C30 111.5(2) . . ?
N8 C30 C31 120.1(3) . . ?
N8 C30 C29 113.9(3) . . ?
C31 C30 C29 125.9(3) . . ?
C30 C31 C32 118.0(3) . . ?
C30 C31 H31A 121.0 . . ?
C32 C31 H31A 121.0 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C34 C33 C32 117.8(3) . . ?
C34 C33 H33A 121.1 . . ?
C32 C33 H33A 121.1 . . ?
N8 C34 C33 120.1(3) . . ?
N8 C34 C35 109.1(2) . . ?
C33 C34 C35 130.6(3) . . ?
O4 C35 N9 119.0(3) . . ?
O4 C35 C34 114.5(2) . . ?
N9 C35 C34 126.4(3) . . ?
C37 C36 C41 121.0(3) . . ?
C37 C36 N9 119.7(3) . . ?
C41 C36 N9 119.0(3) . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C40 C41 C36 117.8(3) . . ?
C40 C41 C42 121.3(3) . . ?
C36 C41 C42 120.9(3) . . ?
N10 C42 C41 113.4(3) . . ?
N10 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
N10 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
N10 C43 H43A 109.5 . . ?
N10 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N10 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N10 C44 C45 115.2(3) . . ?
N10 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
N10 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
N11 C45 C44 115.3(3) . . ?
N11 C45 H45A 108.4 . . ?
C44 C45 H45A 108.4 . . ?
N11 C45 H45B 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
N11 C46 H46A 109.5 . . ?
N11 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N11 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C47 C48 112.7(3) . . ?
N11 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
N11 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
N12 C48 C47 109.9(2) . . ?
N12 C48 H48A 109.7 . . ?
C47 C48 H48A 109.7 . . ?
N12 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
N12 C49 H49A 109.5 . . ?
N12 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N12 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N12 C50 C51 115.1(3) . . ?
N12 C50 H50A 108.5 . . ?
C51 C50 H50A 108.5 . . ?
N12 C50 H50B 108.5 . . ?
C51 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C52 C51 C56 119.5(3) . . ?
C52 C51 C50 118.6(3) . . ?
C56 C51 C50 121.8(3) . . ?
C53 C52 C51 121.2(3) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C52 C53 C54 119.6(3) . . ?
C52 C53 H53A 120.2 . . ?
C54 C53 H53A 120.2 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55A 119.6 . . ?
C56 C55 H55A 119.6 . . ?
C55 C56 N7 123.4(3) . . ?
C55 C56 C51 118.7(3) . . ?
N7 C56 C51 117.9(3) . . ?
O7 C101 N19 130.0(3) . . ?
O7 C101 C102 117.9(3) . . ?
N19 C101 C102 112.1(3) . . ?
N20 C102 C103 120.3(3) . . ?
N20 C102 C101 113.1(3) . . ?
C103 C102 C101 126.5(3) . . ?
C102 C103 C104 118.2(3) . . ?
C102 C103 H10B 120.9 . . ?
C104 C103 H10B 120.9 . . ?
C103 C104 C105 120.6(3) . . ?
C103 C104 H10C 119.7 . . ?
C105 C104 H10C 119.7 . . ?
C106 C105 C104 118.3(3) . . ?
C106 C105 H10D 120.9 . . ?
C104 C105 H10D 120.9 . . ?
N20 C106 C105 119.6(3) . . ?
N20 C106 C107 108.9(3) . . ?
C105 C106 C107 131.4(3) . . ?
O8 C107 N21 119.6(3) . . ?
O8 C107 C106 114.4(2) . . ?
N21 C107 C106 125.9(3) . . ?
C109 C108 C113 121.0(3) . . ?
C109 C108 N21 120.0(3) . . ?
C113 C108 N21 118.6(3) . . ?
C108 C109 C110 119.3(3) . . ?
C108 C109 H10E 120.3 . . ?
C110 C109 H10E 120.3 . . ?
C111 C110 C109 120.3(4) . . ?
C111 C110 H11B 119.8 . . ?
C109 C110 H11B 119.8 . . ?
C110 C111 C112 120.2(3) . . ?
C110 C111 H11C 119.9 . . ?
C112 C111 H11C 119.9 . . ?
C113 C112 C111 120.6(3) . . ?
C113 C112 H11D 119.7 . . ?
C111 C112 H11D 119.7 . . ?
C112 C113 C108 118.6(3) . . ?
C112 C113 C114 119.9(3) . . ?
C108 C113 C114 121.5(3) . . ?
N22 C114 C113 112.8(3) . . ?
N22 C114 H11E 109.0 . . ?
C113 C114 H11E 109.0 . . ?
N22 C114 H11F 109.0 . . ?
C113 C114 H11F 109.0 . . ?
H11E C114 H11F 107.8 . . ?
N22 C115 H11G 109.5 . . ?
N22 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
N22 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
N22 C116 C117 113.9(3) . . ?
N22 C116 H11J 108.8 . . ?
C117 C116 H11J 108.8 . . ?
N22 C116 H11K 108.8 . . ?
C117 C116 H11K 108.8 . . ?
H11J C116 H11K 107.7 . . ?
N23 C117 C116 115.1(3) . . ?
N23 C117 H11L 108.5 . . ?
C116 C117 H11L 108.5 . . ?
N23 C117 H11M 108.5 . . ?
C116 C117 H11M 108.5 . . ?
H11L C117 H11M 107.5 . . ?
N23 C118 H11N 109.5 . . ?
N23 C118 H11O 109.5 . . ?
H11N C118 H11O 109.5 . . ?
N23 C118 H11P 109.5 . . ?
H11N C118 H11P 109.5 . . ?
H11O C118 H11P 109.5 . . ?
N23 C119 C120 112.0(3) . . ?
N23 C119 H11Q 109.2 . . ?
C120 C119 H11Q 109.2 . . ?
N23 C119 H11R 109.2 . . ?
C120 C119 H11R 109.2 . . ?
H11Q C119 H11R 107.9 . . ?
N24 C120 C119 109.7(3) . . ?
N24 C120 H12B 109.7 . . ?
C119 C120 H12B 109.7 . . ?
N24 C120 H12C 109.7 . . ?
C119 C120 H12C 109.7 . . ?
H12B C120 H12C 108.2 . . ?
N24 C121 H12D 109.5 . . ?
N24 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
N24 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
N24 C122 C123 114.5(3) . . ?
N24 C122 H12G 108.6 . . ?
C123 C122 H12G 108.6 . . ?
N24 C122 H12H 108.6 . . ?
C123 C122 H12H 108.6 . . ?
H12G C122 H12H 107.6 . . ?
C124 C123 C128 119.4(3) . . ?
C124 C123 C122 118.5(4) . . ?
C128 C123 C122 122.1(3) . . ?
C125 C124 C123 121.1(4) . . ?
C125 C124 H12I 119.5 . . ?
C123 C124 H12I 119.5 . . ?
C124 C125 C126 119.0(4) . . ?
C124 C125 H12J 120.5 . . ?
C126 C125 H12J 120.5 . . ?
C127 C126 C125 121.1(4) . . ?
C127 C126 H12K 119.5 . . ?
C125 C126 H12K 119.5 . . ?
C126 C127 C128 120.5(4) . . ?
C126 C127 H12L 119.7 . . ?
C128 C127 H12L 119.7 . . ?
C127 C128 N19 123.2(4) . . ?
C127 C128 C123 119.0(3) . . ?
N19 C128 C123 117.8(3) . . ?
O5 C57 N13 129.8(3) . . ?
O5 C57 C58 118.4(3) . . ?
N13 C57 C58 111.7(2) . . ?
N14 C58 C59 120.9(3) . . ?
N14 C58 C57 112.9(3) . . ?
C59 C58 C57 126.1(3) . . ?
C58 C59 C60 117.7(3) . . ?
C58 C59 H59A 121.1 . . ?
C60 C59 H59A 121.1 . . ?
C59 C60 C61 120.5(3) . . ?
C59 C60 H60A 119.7 . . ?
C61 C60 H60A 119.7 . . ?
C62 C61 C60 118.2(3) . . ?
C62 C61 H61A 120.9 . . ?
C60 C61 H61A 120.9 . . ?
N14 C62 C61 119.7(3) . . ?
N14 C62 C63 109.4(3) . . ?
C61 C62 C63 130.6(3) . . ?
O6 C63 N15 118.7(4) . . ?
O6 C63 N15' 122.5(10) . . ?
O6 C63 C62 114.5(3) . . ?
N15 C63 C62 126.8(4) . . ?
N15' C63 C62 121.1(10) . . ?
C63 N15 C64 122.1(5) . . ?
C63 N15 Cu5 115.7(5) . . ?
C64 N15 Cu5 120.5(5) . . ?
C72 N16 C71 109.4(4) . . ?
C72 N16 C70 110.7(4) . . ?
C71 N16 C70 110.3(4) . . ?
C75 N17 C74 110.4(4) . . ?
C75 N17 C73 105.4(4) . . ?
C74 N17 C73 109.7(4) . . ?
C75 N17 Cu4 98.5(3) . . ?
C74 N17 Cu4 115.0(3) . . ?
C73 N17 Cu4 116.7(3) . . ?
C65 C64 C69 120.3(5) . . ?
C65 C64 N15 119.6(4) . . ?
C69 C64 N15 119.9(5) . . ?
C64 C65 C66 120.4(5) . . ?
C64 C65 H65A 119.8 . . ?
C66 C65 H65A 119.8 . . ?
C65 C66 C67 118.7(5) . . ?
C65 C66 H66A 120.6 . . ?
C67 C66 H66A 120.6 . . ?
C68 C67 C66 120.6(5) . . ?
C68 C67 H67A 119.7 . . ?
C66 C67 H67A 119.7 . . ?
C69 C68 C67 119.9(5) . . ?
C69 C68 H68A 120.1 . . ?
C67 C68 H68A 120.1 . . ?
C68 C69 C64 120.1(6) . . ?
C68 C69 C70 119.1(5) . . ?
C64 C69 C70 120.7(4) . . ?
N16 C70 C69 113.8(4) . . ?
N16 C70 H70A 108.8 . . ?
C69 C70 H70A 108.8 . . ?
N16 C70 H70B 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
N16 C71 H71A 109.5 . . ?
N16 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N16 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N16 C72 C73 113.9(4) . . ?
N16 C72 H72A 108.8 . . ?
C73 C72 H72A 108.8 . . ?
N16 C72 H72B 108.8 . . ?
C73 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
N17 C73 C72 113.9(4) . . ?
N17 C73 H73A 108.8 . . ?
C72 C73 H73A 108.8 . . ?
N17 C73 H73B 108.8 . . ?
C72 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
N17 C74 H74A 109.5 . . ?
N17 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N17 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N17 C75 C76 109.4(3) . . ?
N17 C75 H75A 109.8 . . ?
C76 C75 H75A 109.8 . . ?
N17 C75 H75B 109.8 . . ?
C76 C75 H75B 109.8 . . ?
H75A C75 H75B 108.2 . . ?
N18 C76 C75 110.1(3) . . ?
N18 C76 H76A 109.6 . . ?
C75 C76 H76A 109.6 . . ?
N18 C76 H76B 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 108.2 . . ?
C63 N15' C64' 126.0(17) . . ?
C63 N15' Cu5 104.8(13) . . ?
C64' N15' Cu5 121.0(14) . . ?
C72' N16' C70' 114.2(13) . . ?
C72' N16' C71' 110.4(12) . . ?
C70' N16' C71' 107.4(12) . . ?
C73' N17' C74' 109.9(14) . . ?
C73' N17' C75' 114.8(13) . . ?
C74' N17' C75' 107.1(12) . . ?
C73' N17' Cu4 119.2(12) . . ?
C74' N17' Cu4 112.0(11) . . ?
C75' N17' Cu4 92.4(8) . . ?
C69' C64' C65' 122.8(15) . . ?
C69' C64' N15' 118.4(16) . . ?
C65' C64' N15' 118.8(14) . . ?
C64' C65' C66' 118.2(15) . . ?
C64' C65' H65B 120.9 . . ?
C66' C65' H65B 120.9 . . ?
C65' C66' C67' 114.8(15) . . ?
C65' C66' H66B 122.6 . . ?
C67' C66' H66B 122.6 . . ?
C68' C67' C66' 126.4(15) . . ?
C68' C67' H67B 116.8 . . ?
C66' C67' H67B 116.8 . . ?
C69' C68' C67' 113.8(16) . . ?
C69' C68' H68B 123.1 . . ?
C67' C68' H68B 123.1 . . ?
C64' C69' C68' 123.3(18) . . ?
C64' C69' C70' 122.0(14) . . ?
C68' C69' C70' 114.6(16) . . ?
C69' C70' N16' 116.0(13) . . ?
C69' C70' H70C 108.3 . . ?
N16' C70' H70C 108.3 . . ?
C69' C70' H70D 108.3 . . ?
N16' C70' H70D 108.3 . . ?
H70C C70' H70D 107.4 . . ?
N16' C71' H71D 109.5 . . ?
N16' C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
N16' C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
N16' C72' C73' 114.6(13) . . ?
N16' C72' H72C 108.6 . . ?
C73' C72' H72C 108.6 . . ?
N16' C72' H72D 108.6 . . ?
C73' C72' H72D 108.6 . . ?
H72C C72' H72D 107.6 . . ?
N17' C73' C72' 116.2(13) . . ?
N17' C73' H73C 108.2 . . ?
C72' C73' H73C 108.2 . . ?
N17' C73' H73D 108.2 . . ?
C72' C73' H73D 108.2 . . ?
H73C C73' H73D 107.4 . . ?
N17' C74' H74D 109.5 . . ?
N17' C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
N17' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C76' C75' N17' 118.4(7) . . ?
C76' C75' H75C 107.7 . . ?
N17' C75' H75C 107.7 . . ?
C76' C75' H75D 107.7 . . ?
N17' C75' H75D 107.7 . . ?
H75C C75' H75D 107.1 . . ?
N18 C76' C75' 110.1(3) . . ?
N18 C76' H76C 109.6 . . ?
C75' C76' H76C 109.6 . . ?
N18 C76' H76D 109.6 . . ?
C75' C76' H76D 109.6 . . ?
H76C C76' H76D 108.2 . . ?
N18 C77 H77A 109.5 . . ?
N18 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N18 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N18 C78 C79 114.6(3) . . ?
N18 C78 H78A 108.6 . . ?
C79 C78 H78A 108.6 . . ?
N18 C78 H78B 108.6 . . ?
C79 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C80 C79 C84 119.1(3) . . ?
C80 C79 C78 119.3(3) . . ?
C84 C79 C78 121.5(3) . . ?
C79 C80 C81 121.2(4) . . ?
C79 C80 H80A 119.4 . . ?
C81 C80 H80A 119.4 . . ?
C82 C81 C80 119.7(4) . . ?
C82 C81 H81A 120.1 . . ?
C80 C81 H81A 120.1 . . ?
C81 C82 C83 120.7(4) . . ?
C81 C82 H82A 119.6 . . ?
C83 C82 H82A 119.6 . . ?
C82 C83 C84 119.4(4) . . ?
C82 C83 H83A 120.3 . . ?
C84 C83 H83A 120.3 . . ?
C83 C84 C79 119.8(3) . . ?
C83 C84 N13 122.3(3) . . ?
C79 C84 N13 117.8(3) . . ?
F1 C85 F3 107.1(7) . . ?
F1 C85 F2 104.4(6) . . ?
F3 C85 F2 105.1(7) . . ?
F1 C85 S1 115.9(6) . . ?
F3 C85 S1 112.3(6) . . ?
F2 C85 S1 111.2(6) . . ?
O9 S1 O11 117.2(5) . . ?
O9 S1 O10 115.4(5) . . ?
O11 S1 O10 116.3(5) . . ?
O9 S1 C85 101.4(5) . . ?
O11 S1 C85 101.9(6) . . ?
O10 S1 C85 100.4(5) . . ?
F3' C85' F1' 111.4(8) . . ?
F3' C85' F2' 108.9(7) . . ?
F1' C85' F2' 110.0(8) . . ?
F3' C85' S1' 106.8(7) . . ?
F1' C85' S1' 108.1(7) . . ?
F2' C85' S1' 111.5(7) . . ?
O10' S1' O11' 113.3(6) . . ?
O10' S1' O9' 116.5(6) . . ?
O11' S1' O9' 115.9(6) . . ?
O10' S1' C85' 104.6(7) . . ?
O11' S1' C85' 105.4(5) . . ?
O9' S1' C85' 98.5(6) . . ?
F3" C85" F2" 108.6(7) . . ?
F3" C85" F1" 108.3(7) . . ?
F2" C85" F1" 104.9(7) . . ?
F3" C85" S1" 112.3(6) . . ?
F2" C85" S1" 113.5(7) . . ?
F1" C85" S1" 108.9(7) . . ?
O9" S1" O11" 116.0(6) . . ?
O9" S1" O10" 116.0(6) . . ?
O11" S1" O10" 113.1(6) . . ?
O9" S1" C85" 102.0(5) . . ?
O11" S1" C85" 100.9(5) . . ?
O10" S1" C85" 106.5(6) . . ?
N25 C87 C88 173.4(11) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N25' C87' C88' 170(3) . . ?
C87' C88' H88D 109.5 . . ?
C87' C88' H88E 109.5 . . ?
H88D C88' H88E 109.5 . . ?
C87' C88' H88F 109.5 . . ?
H88D C88' H88F 109.5 . . ?
H88E C88' H88F 109.5 . . ?
N26 C89 C90 177.8(11) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N26' C89' C90' 173(3) . . ?
C89' C90' H90D 109.5 . . ?
C89' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
C89' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
F5 C86 F4 108.5(10) . . ?
F5 C86 F6 117.0(8) . . ?
F4 C86 F6 104.3(8) . . ?
F5 C86 S2 111.7(7) . . ?
F4 C86 S2 116.6(7) . . ?
F6 C86 S2 98.6(6) . . ?
O13 S2 O14 125.6(11) . . ?
O13 S2 O12 103.6(10) . . ?
O14 S2 O12 100.5(10) . . ?
O13 S2 C86 121.2(9) . . ?
O14 S2 C86 98.3(8) . . ?
O12 S2 C86 104.3(9) . . ?
F6' C86' F4' 106.6(9) . . ?
F6' C86' F5' 110.4(9) . . ?
F4' C86' F5' 89.6(7) . . ?
F6' C86' S2' 121.8(8) . . ?
F4' C86' S2' 115.7(7) . . ?
F5' C86' S2' 108.1(7) . . ?
O12' S2' O14' 115.3(7) . . ?
O12' S2' O13' 113.7(7) . . ?
O14' S2' O13' 111.4(7) . . ?
O12' S2' C86' 104.2(6) . . ?
O14' S2' C86' 103.2(6) . . ?
O13' S2' C86' 108.0(7) . . ?
F5" C86" F6" 102.0(6) . . ?
F5" C86" F4" 107.3(6) . . ?
F6" C86" F4" 99.0(6) . . ?
F5" C86" S2" 115.7(6) . . ?
F6" C86" S2" 120.3(5) . . ?
F4" C86" S2" 110.8(5) . . ?
O14" S2" O12" 121.4(5) . . ?
O14" S2" O13" 112.0(5) . . ?
O12" S2" O13" 116.6(6) . . ?
O14" S2" C86" 107.0(5) . . ?
O12" S2" C86" 94.0(5) . . ?
O13" S2" C86" 101.2(4) . . ?
F4* C86* F6* 106.0(13) . . ?
F4* C86* F5* 100.0(13) . . ?
F6* C86* F5* 97.4(12) . . ?
F4* C86* S2* 124.8(11) . . ?
F6* C86* S2* 114.2(11) . . ?
F5* C86* S2* 110.3(11) . . ?
O13* S2* O14* 115.7(11) . . ?
O13* S2* O12* 115.2(12) . . ?
O14* S2* O12* 104.2(11) . . ?
O13* S2* C86* 114.1(10) . . ?
O14* S2* C86* 101.4(9) . . ?
O12* S2* C86* 104.6(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.922(2) . ?
Cu1 N1 1.978(2) . ?
Cu1 O2 2.013(2) . ?
Cu1 N6 2.016(2) . ?
Cu1 N5 2.294(3) . ?
Cu2 N8 1.919(2) . ?
Cu2 N7 1.982(2) . ?
Cu2 N12 2.008(3) . ?
Cu2 O4 2.015(2) . ?
Cu2 N11 2.298(3) . ?
Cu3 N3 1.880(2) . ?
Cu3 N9 1.882(2) . ?
Cu6 N20 1.924(3) . ?
Cu6 N19 1.977(2) . ?
Cu6 O8 2.017(2) . ?
Cu6 N24 2.026(3) . ?
Cu6 N23 2.280(2) . ?
Cu7 N21 1.877(3) 2_667 ?
Cu7 N21 1.877(3) . ?
Cu4 N14 1.930(3) . ?
Cu4 N13 1.972(2) . ?
Cu4 O6 2.021(2) . ?
Cu4 N18 2.030(3) . ?
Cu4 N17' 2.276(19) . ?
Cu4 N17 2.285(6) . ?
Cu5 N15 1.837(7) 2_655 ?
Cu5 N15 1.837(7) . ?
Cu5 N15' 1.97(2) 2_655 ?
Cu5 N15' 1.97(2) . ?
O1 C1 1.241(4) . ?
O2 C7 1.286(3) . ?
O3 C29 1.232(4) . ?
O4 C35 1.294(4) . ?
O7 C101 1.241(4) . ?
O8 C107 1.283(4) . ?
O5 C57 1.243(4) . ?
O6 C63 1.283(4) . ?
N1 C1 1.349(4) . ?
N1 C28 1.404(4) . ?
N2 C2 1.327(4) . ?
N2 C6 1.329(4) . ?
N3 C7 1.305(4) . ?
N3 C8 1.428(4) . ?
N4 C16 1.466(5) . ?
N4 C15 1.467(4) . ?
N4 C14 1.477(4) . ?
N5 C18 1.479(4) . ?
N5 C17 1.483(4) . ?
N5 C19 1.495(4) . ?
N6 C21 1.491(4) . ?
N6 C20 1.497(4) . ?
N6 C22 1.500(4) . ?
N7 C29 1.353(4) . ?
N7 C56 1.409(4) . ?
N8 C30 1.331(4) . ?
N8 C34 1.345(4) . ?
N9 C35 1.303(4) . ?
N9 C36 1.432(4) . ?
N10 C43 1.462(4) . ?
N10 C44 1.468(4) . ?
N10 C42 1.477(4) . ?
N11 C46 1.469(4) . ?
N11 C47 1.490(4) . ?
N11 C45 1.496(4) . ?
N12 C49 1.495(4) . ?
N12 C50 1.499(4) . ?
N12 C48 1.501(4) . ?
N19 C101 1.350(5) . ?
N19 C128 1.408(5) . ?
N20 C106 1.331(4) . ?
N20 C102 1.337(4) . ?
N21 C107 1.301(4) . ?
N21 C108 1.435(4) . ?
N22 C115 1.468(4) . ?
N22 C116 1.470(5) . ?
N22 C114 1.476(4) . ?
N23 C119 1.479(4) . ?
N23 C118 1.483(4) . ?
N23 C117 1.487(4) . ?
N24 C121 1.484(4) . ?
N24 C120 1.492(4) . ?
N24 C122 1.500(4) . ?
N13 C57 1.348(4) . ?
N13 C84 1.421(4) . ?
N14 C58 1.329(4) . ?
N14 C62 1.332(4) . ?
N18 C77 1.484(4) . ?
N18 C78 1.495(4) . ?
N18 C76 1.496(4) . ?
N18 C76' 1.496(4) . ?
C1 C2 1.511(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.385(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.397(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.512(4) . ?
C8 C9 1.395(5) . ?
C8 C13 1.397(5) . ?
C9 C10 1.395(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.371(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.401(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.512(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.529(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.517(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.509(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.400(4) . ?
C23 C28 1.415(4) . ?
C24 C25 1.388(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.391(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.407(4) . ?
C27 H27A 0.9500 . ?
C29 C30 1.517(4) . ?
C30 C31 1.385(4) . ?
C31 C32 1.394(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.392(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.510(4) . ?
C36 C37 1.388(5) . ?
C36 C41 1.397(5) . ?
C37 C38 1.397(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.387(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.380(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.395(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.515(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.533(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.517(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.507(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.390(5) . ?
C51 C56 1.422(5) . ?
C52 C53 1.388(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.392(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.395(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.398(4) . ?
C55 H55A 0.9500 . ?
C101 C102 1.514(5) . ?
C102 C103 1.380(5) . ?
C103 C104 1.387(5) . ?
C103 H10B 0.9500 . ?
C104 C105 1.394(5) . ?
C104 H10C 0.9500 . ?
C105 C106 1.392(5) . ?
C105 H10D 0.9500 . ?
C106 C107 1.510(4) . ?
C108 C109 1.387(5) . ?
C108 C113 1.403(5) . ?
C109 C110 1.401(5) . ?
C109 H10E 0.9500 . ?
C110 C111 1.377(6) . ?
C110 H11B 0.9500 . ?
C111 C112 1.394(6) . ?
C111 H11C 0.9500 . ?
C112 C113 1.394(5) . ?
C112 H11D 0.9500 . ?
C113 C114 1.506(5) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 C117 1.525(5) . ?
C116 H11J 0.9900 . ?
C116 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
C117 H11M 0.9900 . ?
C118 H11N 0.9800 . ?
C118 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C119 C120 1.521(4) . ?
C119 H11Q 0.9900 . ?
C119 H11R 0.9900 . ?
C120 H12B 0.9900 . ?
C120 H12C 0.9900 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.508(5) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C124 1.401(5) . ?
C123 C128 1.413(6) . ?
C124 C125 1.386(6) . ?
C124 H12I 0.9500 . ?
C125 C126 1.395(7) . ?
C125 H12J 0.9500 . ?
C126 C127 1.378(6) . ?
C126 H12K 0.9500 . ?
C127 C128 1.401(5) . ?
C127 H12L 0.9500 . ?
C57 C58 1.514(4) . ?
C58 C59 1.383(4) . ?
C59 C60 1.389(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.401(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.392(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.511(4) . ?
C63 N15 1.288(8) . ?
C63 N15' 1.36(2) . ?
N15 C64 1.436(8) . ?
N16 C72 1.461(7) . ?
N16 C71 1.462(6) . ?
N16 C70 1.479(6) . ?
N17 C75 1.435(7) . ?
N17 C74 1.481(6) . ?
N17 C73 1.492(6) . ?
C64 C65 1.388(7) . ?
C64 C69 1.393(7) . ?
C65 C66 1.394(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.401(8) . ?
C66 H66A 0.9500 . ?
C67 C68 1.399(8) . ?
C67 H67A 0.9500 . ?
C68 C69 1.376(7) . ?
C68 H68A 0.9500 . ?
C69 C70 1.513(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.533(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.513(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
N15' C64' 1.47(3) . ?
N16' C72' 1.44(2) . ?
N16' C70' 1.49(2) . ?
N16' C71' 1.504(19) . ?
N17' C73' 1.48(2) . ?
N17' C74' 1.48(2) . ?
N17' C75' 1.663(18) . ?
C64' C69' 1.36(2) . ?
C64' C65' 1.40(2) . ?
C65' C66' 1.419(19) . ?
C65' H65B 0.9500 . ?
C66' C67' 1.44(2) . ?
C66' H66B 0.9500 . ?
C67' C68' 1.39(3) . ?
C67' H67B 0.9500 . ?
C68' C69' 1.37(2) . ?
C68' H68B 0.9500 . ?
C69' C70' 1.46(2) . ?
C70' H70C 0.9900 . ?
C70' H70D 0.9900 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' C73' 1.56(2) . ?
C72' H72C 0.9900 . ?
C72' H72D 0.9900 . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75' C76' 1.513(5) . ?
C75' H75C 0.9900 . ?
C75' H75D 0.9900 . ?
C76' H76C 0.9900 . ?
C76' H76D 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.517(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.388(5) . ?
C79 C84 1.406(5) . ?
C80 C81 1.392(6) . ?
C80 H80A 0.9500 . ?
C81 C82 1.373(7) . ?
C81 H81A 0.9500 . ?
C82 C83 1.402(6) . ?
C82 H82A 0.9500 . ?
C83 C84 1.405(5) . ?
C83 H83A 0.9500 . ?
C85 F1 1.316(8) . ?
C85 F3 1.338(8) . ?
C85 F2 1.362(8) . ?
C85 S1 1.837(7) . ?
S1 O9 1.445(6) . ?
S1 O11 1.449(6) . ?
S1 O10 1.451(6) . ?
C85' F3' 1.315(8) . ?
C85' F1' 1.316(8) . ?
C85' F2' 1.334(8) . ?
C85' S1' 1.821(8) . ?
S1' O10' 1.442(7) . ?
S1' O11' 1.451(7) . ?
S1' O9' 1.453(7) . ?
C85" F3" 1.315(8) . ?
C85" F2" 1.317(8) . ?
C85" F1" 1.348(8) . ?
C85" S1" 1.839(7) . ?
S1" O9" 1.427(7) . ?
S1" O11" 1.437(7) . ?
S1" O10" 1.442(7) . ?
N25 C87 1.165(14) . ?
C87 C88 1.426(13) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N25' C87' 1.14(2) . ?
C87' C88' 1.425(19) . ?
C88' H88D 0.9800 . ?
C88' H88E 0.9800 . ?
C88' H88F 0.9800 . ?
N26 C89 1.070(10) . ?
C89 C90 1.462(11) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N26' C89' 1.14(2) . ?
C89' C90' 1.53(2) . ?
C90' H90D 0.9800 . ?
C90' H90E 0.9800 . ?
C90' H90F 0.9800 . ?
C86 F5 1.332(12) . ?
C86 F4 1.372(12) . ?
C86 F6 1.450(11) . ?
C86 S2 1.732(6) . ?
S2 O13 1.353(13) . ?
S2 O14 1.450(13) . ?
S2 O12 1.518(15) . ?
C86' F6' 1.206(12) . ?
C86' F4' 1.394(12) . ?
C86' F5' 1.503(11) . ?
C86' S2' 1.657(9) . ?
S2' O12' 1.434(9) . ?
S2' O14' 1.459(11) . ?
S2' O13' 1.555(11) . ?
C86" F5" 1.279(9) . ?
C86" F6" 1.372(9) . ?
C86" F4" 1.413(9) . ?
C86" S2" 1.732(6) . ?
S2" O14" 1.386(8) . ?
S2" O12" 1.461(9) . ?
S2" O13" 1.538(8) . ?
C86* F4* 1.273(15) . ?
C86* F6* 1.432(16) . ?
C86* F5* 1.459(17) . ?
C86* S2* 1.657(9) . ?
S2* O13* 1.359(15) . ?
S2* O14* 1.505(15) . ?
S2* O12* 1.521(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 N1 C1 O1 -3.2(5) . . . . ?
Cu1 N1 C1 O1 -173.8(3) . . . . ?
C28 N1 C1 C2 178.8(2) . . . . ?
Cu1 N1 C1 C2 8.3(3) . . . . ?
C6 N2 C2 C3 1.8(4) . . . . ?
Cu1 N2 C2 C3 -168.6(2) . . . . ?
C6 N2 C2 C1 177.5(3) . . . . ?
Cu1 N2 C2 C1 7.2(3) . . . . ?
O1 C1 C2 N2 171.7(3) . . . . ?
N1 C1 C2 N2 -10.1(4) . . . . ?
O1 C1 C2 C3 -12.8(5) . . . . ?
N1 C1 C2 C3 165.4(3) . . . . ?
N2 C2 C3 C4 -0.6(5) . . . . ?
C1 C2 C3 C4 -175.8(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C2 N2 C6 C5 -1.8(5) . . . . ?
Cu1 N2 C6 C5 168.3(2) . . . . ?
C2 N2 C6 C7 -177.2(3) . . . . ?
Cu1 N2 C6 C7 -7.1(3) . . . . ?
C4 C5 C6 N2 0.7(5) . . . . ?
C4 C5 C6 C7 174.9(3) . . . . ?
Cu1 O2 C7 N3 154.6(2) . . . . ?
Cu1 O2 C7 C6 -25.2(3) . . . . ?
C8 N3 C7 O2 -171.2(3) . . . . ?
Cu3 N3 C7 O2 -10.9(4) . . . . ?
C8 N3 C7 C6 8.5(5) . . . . ?
Cu3 N3 C7 C6 168.9(2) . . . . ?
N2 C6 C7 O2 21.4(4) . . . . ?
C5 C6 C7 O2 -153.3(3) . . . . ?
N2 C6 C7 N3 -158.3(3) . . . . ?
C5 C6 C7 N3 27.0(5) . . . . ?
C7 N3 C8 C9 -103.8(4) . . . . ?
Cu3 N3 C8 C9 97.5(3) . . . . ?
C7 N3 C8 C13 82.6(4) . . . . ?
Cu3 N3 C8 C13 -76.0(3) . . . . ?
C13 C8 C9 C10 0.2(5) . . . . ?
N3 C8 C9 C10 -173.2(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C9 C8 C13 C12 0.1(5) . . . . ?
N3 C8 C13 C12 173.6(3) . . . . ?
C9 C8 C13 C14 -177.1(3) . . . . ?
N3 C8 C13 C14 -3.6(4) . . . . ?
C11 C12 C13 C8 -0.4(5) . . . . ?
C11 C12 C13 C14 176.8(3) . . . . ?
C16 N4 C14 C13 169.9(3) . . . . ?
C15 N4 C14 C13 -69.0(4) . . . . ?
C8 C13 C14 N4 -66.6(4) . . . . ?
C12 C13 C14 N4 116.2(3) . . . . ?
C15 N4 C16 C17 163.0(3) . . . . ?
C14 N4 C16 C17 -75.9(4) . . . . ?
C18 N5 C17 C16 -62.3(3) . . . . ?
C19 N5 C17 C16 178.1(3) . . . . ?
Cu1 N5 C17 C16 69.7(3) . . . . ?
N4 C16 C17 N5 -98.6(4) . . . . ?
C18 N5 C19 C20 69.7(3) . . . . ?
C17 N5 C19 C20 -170.9(2) . . . . ?
Cu1 N5 C19 C20 -46.7(2) . . . . ?
C21 N6 C20 C19 86.7(3) . . . . ?
C22 N6 C20 C19 -153.4(2) . . . . ?
Cu1 N6 C20 C19 -33.8(3) . . . . ?
N5 C19 C20 N6 59.2(3) . . . . ?
C21 N6 C22 C23 177.7(2) . . . . ?
C20 N6 C22 C23 57.1(3) . . . . ?
Cu1 N6 C22 C23 -62.8(3) . . . . ?
N6 C22 C23 C24 -119.7(3) . . . . ?
N6 C22 C23 C28 61.5(4) . . . . ?
C28 C23 C24 C25 1.2(5) . . . . ?
C22 C23 C24 C25 -177.5(3) . . . . ?
C23 C24 C25 C26 -2.1(5) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C1 N1 C28 C27 -30.2(4) . . . . ?
Cu1 N1 C28 C27 139.7(2) . . . . ?
C1 N1 C28 C23 153.4(3) . . . . ?
Cu1 N1 C28 C23 -36.7(3) . . . . ?
C26 C27 C28 N1 -177.2(3) . . . . ?
C26 C27 C28 C23 -0.7(4) . . . . ?
C24 C23 C28 N1 176.8(3) . . . . ?
C22 C23 C28 N1 -4.4(4) . . . . ?
C24 C23 C28 C27 0.2(4) . . . . ?
C22 C23 C28 C27 178.9(3) . . . . ?
C56 N7 C29 O3 -0.5(5) . . . . ?
Cu2 N7 C29 O3 172.6(3) . . . . ?
C56 N7 C29 C30 177.3(3) . . . . ?
Cu2 N7 C29 C30 -9.6(3) . . . . ?
C34 N8 C30 C31 0.3(4) . . . . ?
Cu2 N8 C30 C31 169.7(2) . . . . ?
C34 N8 C30 C29 -176.1(3) . . . . ?
Cu2 N8 C30 C29 -6.7(3) . . . . ?
O3 C29 C30 N8 -171.3(3) . . . . ?
N7 C29 C30 N8 10.6(4) . . . . ?
O3 C29 C30 C31 12.5(5) . . . . ?
N7 C29 C30 C31 -165.6(3) . . . . ?
N8 C30 C31 C32 -2.1(4) . . . . ?
C29 C30 C31 C32 173.8(3) . . . . ?
C30 C31 C32 C33 2.2(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C30 N8 C34 C33 1.5(4) . . . . ?
Cu2 N8 C34 C33 -167.7(2) . . . . ?
C30 N8 C34 C35 175.6(3) . . . . ?
Cu2 N8 C34 C35 6.4(3) . . . . ?
C32 C33 C34 N8 -1.4(4) . . . . ?
C32 C33 C34 C35 -174.0(3) . . . . ?
Cu2 O4 C35 N9 -159.5(2) . . . . ?
Cu2 O4 C35 C34 20.9(3) . . . . ?
C36 N9 C35 O4 170.3(3) . . . . ?
Cu3 N9 C35 O4 10.3(4) . . . . ?
C36 N9 C35 C34 -10.1(5) . . . . ?
Cu3 N9 C35 C34 -170.1(2) . . . . ?
N8 C34 C35 O4 -18.0(3) . . . . ?
C33 C34 C35 O4 155.3(3) . . . . ?
N8 C34 C35 N9 162.4(3) . . . . ?
C33 C34 C35 N9 -24.3(5) . . . . ?
C35 N9 C36 C37 107.0(4) . . . . ?
Cu3 N9 C36 C37 -95.3(3) . . . . ?
C35 N9 C36 C41 -79.0(4) . . . . ?
Cu3 N9 C36 C41 78.7(3) . . . . ?
C41 C36 C37 C38 1.0(5) . . . . ?
N9 C36 C37 C38 175.0(3) . . . . ?
C36 C37 C38 C39 -0.5(5) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C39 C40 C41 C36 1.1(5) . . . . ?
C39 C40 C41 C42 -176.5(3) . . . . ?
C37 C36 C41 C40 -1.3(5) . . . . ?
N9 C36 C41 C40 -175.3(3) . . . . ?
C37 C36 C41 C42 176.3(3) . . . . ?
N9 C36 C41 C42 2.3(4) . . . . ?
C43 N10 C42 C41 69.8(4) . . . . ?
C44 N10 C42 C41 -168.9(3) . . . . ?
C40 C41 C42 N10 -114.8(4) . . . . ?
C36 C41 C42 N10 67.7(4) . . . . ?
C43 N10 C44 C45 -162.6(3) . . . . ?
C42 N10 C44 C45 76.4(3) . . . . ?
C46 N11 C45 C44 60.4(3) . . . . ?
C47 N11 C45 C44 179.7(3) . . . . ?
Cu2 N11 C45 C44 -71.9(3) . . . . ?
N10 C44 C45 N11 99.7(3) . . . . ?
C46 N11 C47 C48 -73.1(3) . . . . ?
C45 N11 C47 C48 167.1(3) . . . . ?
Cu2 N11 C47 C48 44.3(3) . . . . ?
C49 N12 C48 C47 -83.7(3) . . . . ?
C50 N12 C48 C47 156.2(3) . . . . ?
Cu2 N12 C48 C47 37.8(3) . . . . ?
N11 C47 C48 N12 -60.1(3) . . . . ?
C49 N12 C50 C51 -175.9(3) . . . . ?
C48 N12 C50 C51 -54.5(3) . . . . ?
Cu2 N12 C50 C51 64.4(3) . . . . ?
N12 C50 C51 C52 121.8(3) . . . . ?
N12 C50 C51 C56 -60.6(4) . . . . ?
C56 C51 C52 C53 -1.6(5) . . . . ?
C50 C51 C52 C53 176.0(3) . . . . ?
C51 C52 C53 C54 3.1(6) . . . . ?
C52 C53 C54 C55 -2.0(6) . . . . ?
C53 C54 C55 C56 -0.5(5) . . . . ?
C54 C55 C56 N7 179.3(3) . . . . ?
C54 C55 C56 C51 2.0(5) . . . . ?
C29 N7 C56 C55 28.4(5) . . . . ?
Cu2 N7 C56 C55 -144.1(3) . . . . ?
C29 N7 C56 C51 -154.2(3) . . . . ?
Cu2 N7 C56 C51 33.3(4) . . . . ?
C52 C51 C56 C55 -0.9(5) . . . . ?
C50 C51 C56 C55 -178.5(3) . . . . ?
C52 C51 C56 N7 -178.4(3) . . . . ?
C50 C51 C56 N7 4.0(4) . . . . ?
C128 N19 C101 O7 0.8(5) . . . . ?
Cu6 N19 C101 O7 170.0(3) . . . . ?
C128 N19 C101 C102 179.3(3) . . . . ?
Cu6 N19 C101 C102 -11.5(3) . . . . ?
C106 N20 C102 C103 -0.3(4) . . . . ?
Cu6 N20 C102 C103 170.4(2) . . . . ?
C106 N20 C102 C101 -177.4(2) . . . . ?
Cu6 N20 C102 C101 -6.7(3) . . . . ?
O7 C101 C102 N20 -169.4(3) . . . . ?
N19 C101 C102 N20 11.9(4) . . . . ?
O7 C101 C102 C103 13.7(5) . . . . ?
N19 C101 C102 C103 -165.0(3) . . . . ?
N20 C102 C103 C104 -1.7(5) . . . . ?
C101 C102 C103 C104 175.0(3) . . . . ?
C102 C103 C104 C105 2.3(5) . . . . ?
C103 C104 C105 C106 -0.9(5) . . . . ?
C102 N20 C106 C105 1.7(4) . . . . ?
Cu6 N20 C106 C105 -168.7(2) . . . . ?
C102 N20 C106 C107 177.9(2) . . . . ?
Cu6 N20 C106 C107 7.5(3) . . . . ?
C104 C105 C106 N20 -1.1(5) . . . . ?
C104 C105 C106 C107 -176.3(3) . . . . ?
Cu6 O8 C107 N21 -155.7(2) . . . . ?
Cu6 O8 C107 C106 24.3(3) . . . . ?
C108 N21 C107 O8 168.7(3) . . . . ?
Cu7 N21 C107 O8 10.9(3) . . . . ?
C108 N21 C107 C106 -11.3(5) . . . . ?
Cu7 N21 C107 C106 -169.1(2) . . . . ?
N20 C106 C107 O8 -21.0(3) . . . . ?
C105 C106 C107 O8 154.6(3) . . . . ?
N20 C106 C107 N21 159.0(3) . . . . ?
C105 C106 C107 N21 -25.4(5) . . . . ?
C107 N21 C108 C109 107.8(4) . . . . ?
Cu7 N21 C108 C109 -96.2(3) . . . . ?
C107 N21 C108 C113 -79.3(4) . . . . ?
Cu7 N21 C108 C113 76.6(3) . . . . ?
C113 C108 C109 C110 1.9(6) . . . . ?
N21 C108 C109 C110 174.5(3) . . . . ?
C108 C109 C110 C111 -0.6(7) . . . . ?
C109 C110 C111 C112 -0.3(7) . . . . ?
C110 C111 C112 C113 -0.2(7) . . . . ?
C111 C112 C113 C108 1.4(5) . . . . ?
C111 C112 C113 C114 -176.8(4) . . . . ?
C109 C108 C113 C112 -2.3(5) . . . . ?
N21 C108 C113 C112 -175.1(3) . . . . ?
C109 C108 C113 C114 175.9(3) . . . . ?
N21 C108 C113 C114 3.1(4) . . . . ?
C115 N22 C114 C113 67.7(3) . . . . ?
C116 N22 C114 C113 -171.3(3) . . . . ?
C112 C113 C114 N22 -114.9(3) . . . . ?
C108 C113 C114 N22 66.9(4) . . . . ?
C115 N22 C116 C117 -164.0(3) . . . . ?
C114 N22 C116 C117 75.4(3) . . . . ?
C119 N23 C117 C116 -176.7(3) . . . . ?
C118 N23 C117 C116 64.5(4) . . . . ?
Cu6 N23 C117 C116 -68.0(3) . . . . ?
N22 C116 C117 N23 99.5(3) . . . . ?
C118 N23 C119 C120 -71.1(3) . . . . ?
C117 N23 C119 C120 170.2(2) . . . . ?
Cu6 N23 C119 C120 47.7(3) . . . . ?
C121 N24 C120 C119 -86.8(3) . . . . ?
C122 N24 C120 C119 153.6(3) . . . . ?
Cu6 N24 C120 C119 33.9(3) . . . . ?
N23 C119 C120 N24 -59.8(3) . . . . ?
C121 N24 C122 C123 -177.3(3) . . . . ?
C120 N24 C122 C123 -57.5(4) . . . . ?
Cu6 N24 C122 C123 62.7(3) . . . . ?
N24 C122 C123 C124 121.0(3) . . . . ?
N24 C122 C123 C128 -61.1(4) . . . . ?
C128 C123 C124 C125 -0.1(5) . . . . ?
C122 C123 C124 C125 177.9(3) . . . . ?
C123 C124 C125 C126 0.8(6) . . . . ?
C124 C125 C126 C127 -0.5(6) . . . . ?
C125 C126 C127 C128 -0.5(6) . . . . ?
C126 C127 C128 N19 178.4(3) . . . . ?
C126 C127 C128 C123 1.2(5) . . . . ?
C101 N19 C128 C127 27.9(5) . . . . ?
Cu6 N19 C128 C127 -140.5(3) . . . . ?
C101 N19 C128 C123 -154.9(3) . . . . ?
Cu6 N19 C128 C123 36.8(4) . . . . ?
C124 C123 C128 C127 -0.9(5) . . . . ?
C122 C123 C128 C127 -178.8(3) . . . . ?
C124 C123 C128 N19 -178.3(3) . . . . ?
C122 C123 C128 N19 3.8(4) . . . . ?
C84 N13 C57 O5 -2.2(5) . . . . ?
Cu4 N13 C57 O5 -173.4(2) . . . . ?
C84 N13 C57 C58 -180.0(3) . . . . ?
Cu4 N13 C57 C58 8.9(3) . . . . ?
C62 N14 C58 C59 -0.5(4) . . . . ?
Cu4 N14 C58 C59 -170.1(2) . . . . ?
C62 N14 C58 C57 177.5(2) . . . . ?
Cu4 N14 C58 C57 8.0(3) . . . . ?
O5 C57 C58 N14 171.1(2) . . . . ?
N13 C57 C58 N14 -10.8(3) . . . . ?
O5 C57 C58 C59 -11.0(4) . . . . ?
N13 C57 C58 C59 167.1(3) . . . . ?
N14 C58 C59 C60 1.8(4) . . . . ?
C57 C58 C59 C60 -176.0(3) . . . . ?
C58 C59 C60 C61 -1.8(5) . . . . ?
C59 C60 C61 C62 0.6(5) . . . . ?
C58 N14 C62 C61 -0.8(4) . . . . ?
Cu4 N14 C62 C61 168.6(2) . . . . ?
C58 N14 C62 C63 -176.0(3) . . . . ?
Cu4 N14 C62 C63 -6.6(3) . . . . ?
C60 C61 C62 N14 0.8(5) . . . . ?
C60 C61 C62 C63 174.8(3) . . . . ?
Cu4 O6 C63 N15 153.6(3) . . . . ?
Cu4 O6 C63 N15' 171.1(10) . . . . ?
Cu4 O6 C63 C62 -24.2(3) . . . . ?
N14 C62 C63 O6 20.5(4) . . . . ?
C61 C62 C63 O6 -154.0(3) . . . . ?
N14 C62 C63 N15 -157.2(4) . . . . ?
C61 C62 C63 N15 28.4(6) . . . . ?
N14 C62 C63 N15' -174.6(10) . . . . ?
C61 C62 C63 N15' 11.0(11) . . . . ?
O6 C63 N15 C64 -165.8(4) . . . . ?
C62 C63 N15 C64 11.7(7) . . . . ?
O6 C63 N15 Cu5 -0.5(5) . . . . ?
C62 C63 N15 Cu5 177.1(3) . . . . ?
C63 N15 C64 C65 -109.0(5) . . . . ?
Cu5 N15 C64 C65 86.3(5) . . . . ?
C63 N15 C64 C69 76.9(6) . . . . ?
Cu5 N15 C64 C69 -87.8(5) . . . . ?
C69 C64 C65 C66 -2.0(7) . . . . ?
N15 C64 C65 C66 -176.0(5) . . . . ?
C64 C65 C66 C67 -0.2(7) . . . . ?
C65 C66 C67 C68 1.8(7) . . . . ?
C66 C67 C68 C69 -1.2(7) . . . . ?
C67 C68 C69 C64 -1.0(7) . . . . ?
C67 C68 C69 C70 175.0(4) . . . . ?
C65 C64 C69 C68 2.6(7) . . . . ?
N15 C64 C69 C68 176.6(5) . . . . ?
C65 C64 C69 C70 -173.4(4) . . . . ?
N15 C64 C69 C70 0.6(7) . . . . ?
C72 N16 C70 C69 172.4(4) . . . . ?
C71 N16 C70 C69 -66.3(5) . . . . ?
C68 C69 C70 N16 113.9(5) . . . . ?
C64 C69 C70 N16 -70.1(5) . . . . ?
C71 N16 C72 C73 162.3(4) . . . . ?
C70 N16 C72 C73 -75.9(5) . . . . ?
C75 N17 C73 C72 174.6(4) . . . . ?
C74 N17 C73 C72 -66.6(5) . . . . ?
Cu4 N17 C73 C72 66.5(5) . . . . ?
N16 C72 C73 N17 -97.8(5) . . . . ?
C74 N17 C75 C76 69.4(5) . . . . ?
C73 N17 C75 C76 -172.2(3) . . . . ?
Cu4 N17 C75 C76 -51.4(3) . . . . ?
C77 N18 C76 C75 87.7(3) . . . . ?
C78 N18 C76 C75 -153.0(3) . . . . ?
Cu4 N18 C76 C75 -33.3(3) . . . . ?
N17 C75 C76 N18 61.9(4) . . . . ?
O6 C63 N15' C64' -173.2(13) . . . . ?
C62 C63 N15' C64' 23(2) . . . . ?
O6 C63 N15' Cu5 -24.9(14) . . . . ?
C62 C63 N15' Cu5 171.4(4) . . . . ?
C63 N15' C64' C69' 66(2) . . . . ?
Cu5 N15' C64' C69' -77.8(18) . . . . ?
C63 N15' C64' C65' -118.1(18) . . . . ?
Cu5 N15' C64' C65' 98.2(16) . . . . ?
C69' C64' C65' C66' -2(2) . . . . ?
N15' C64' C65' C66' -177.4(14) . . . . ?
C64' C65' C66' C67' 5.0(19) . . . . ?
C65' C66' C67' C68' -10(2) . . . . ?
C66' C67' C68' C69' 10(2) . . . . ?
C65' C64' C69' C68' 2(2) . . . . ?
N15' C64' C69' C68' 177.7(15) . . . . ?
C65' C64' C69' C70' -175.1(13) . . . . ?
N15' C64' C69' C70' 1(2) . . . . ?
C67' C68' C69' C64' -6(2) . . . . ?
C67' C68' C69' C70' 171.5(13) . . . . ?
C64' C69' C70' N16' -66.9(18) . . . . ?
C68' C69' C70' N16' 115.9(14) . . . . ?
C72' N16' C70' C69' 169.0(13) . . . . ?
C71' N16' C70' C69' -68.2(15) . . . . ?
C70' N16' C72' C73' -79.7(16) . . . . ?
C71' N16' C72' C73' 159.1(12) . . . . ?
C74' N17' C73' C72' -60.3(18) . . . . ?
C75' N17' C73' C72' 178.9(13) . . . . ?
Cu4 N17' C73' C72' 70.9(18) . . . . ?
N16' C72' C73' N17' -100.0(17) . . . . ?
C73' N17' C75' C76' -161.8(10) . . . . ?
C74' N17' C75' C76' 75.9(12) . . . . ?
Cu4 N17' C75' C76' -38.0(8) . . . . ?
C77 N18 C76' C75' 87.7(3) . . . . ?
C78 N18 C76' C75' -153.0(3) . . . . ?
Cu4 N18 C76' C75' -33.3(3) . . . . ?
N17' C75' C76' N18 52.6(8) . . . . ?
C77 N18 C78 C79 177.8(3) . . . . ?
C76 N18 C78 C79 57.9(4) . . . . ?
C76' N18 C78 C79 57.9(4) . . . . ?
Cu4 N18 C78 C79 -62.0(3) . . . . ?
N18 C78 C79 C80 -119.8(3) . . . . ?
N18 C78 C79 C84 61.8(4) . . . . ?
C84 C79 C80 C81 -0.1(5) . . . . ?
C78 C79 C80 C81 -178.5(3) . . . . ?
C79 C80 C81 C82 -0.3(6) . . . . ?
C80 C81 C82 C83 -0.3(6) . . . . ?
C81 C82 C83 C84 1.2(5) . . . . ?
C82 C83 C84 C79 -1.5(5) . . . . ?
C82 C83 C84 N13 -177.8(3) . . . . ?
C80 C79 C84 C83 1.0(5) . . . . ?
C78 C79 C84 C83 179.3(3) . . . . ?
C80 C79 C84 N13 177.4(3) . . . . ?
C78 C79 C84 N13 -4.2(4) . . . . ?
C57 N13 C84 C83 -32.4(4) . . . . ?
Cu4 N13 C84 C83 138.3(3) . . . . ?
C57 N13 C84 C79 151.3(3) . . . . ?
Cu4 N13 C84 C79 -38.1(4) . . . . ?
F1 C85 S1 O9 -64.6(7) . . . . ?
F3 C85 S1 O9 58.9(7) . . . . ?
F2 C85 S1 O9 176.4(6) . . . . ?
F1 C85 S1 O11 56.7(7) . . . . ?
F3 C85 S1 O11 -179.8(7) . . . . ?
F2 C85 S1 O11 -62.3(7) . . . . ?
F1 C85 S1 O10 176.6(6) . . . . ?
F3 C85 S1 O10 -59.9(7) . . . . ?
F2 C85 S1 O10 57.6(7) . . . . ?
F3' C85' S1' O10' 174.2(8) . . . . ?
F1' C85' S1' O10' 54.2(9) . . . . ?
F2' C85' S1' O10' -66.9(8) . . . . ?
F3' C85' S1' O11' -66.1(8) . . . . ?
F1' C85' S1' O11' 173.9(7) . . . . ?
F2' C85' S1' O11' 52.8(8) . . . . ?
F3' C85' S1' O9' 53.8(8) . . . . ?
F1' C85' S1' O9' -66.2(8) . . . . ?
F2' C85' S1' O9' 172.7(7) . . . . ?
F3" C85" S1" O9" -178.5(8) . . . . ?
F2" C85" S1" O9" -54.8(9) . . . . ?
F1" C85" S1" O9" 61.6(8) . . . . ?
F3" C85" S1" O11" 61.7(8) . . . . ?
F2" C85" S1" O11" -174.6(8) . . . . ?
F1" C85" S1" O11" -58.2(8) . . . . ?
F3" C85" S1" O10" -56.5(9) . . . . ?
F2" C85" S1" O10" 67.2(8) . . . . ?
F1" C85" S1" O10" -176.4(7) . . . . ?
F5 C86 S2 O13 52.5(11) . . . . ?
F4 C86 S2 O13 -73.0(12) . . . . ?
F6 C86 S2 O13 176.1(10) . . . . ?
F5 C86 S2 O14 -166.6(10) . . . . ?
F4 C86 S2 O14 67.8(11) . . . . ?
F6 C86 S2 O14 -43.0(9) . . . . ?
F5 C86 S2 O12 -63.5(9) . . . . ?
F4 C86 S2 O12 171.0(10) . . . . ?
F6 C86 S2 O12 60.2(9) . . . . ?
F6' C86' S2' O12' -70.1(9) . . . . ?
F4' C86' S2' O12' 62.1(9) . . . . ?
F5' C86' S2' O12' 160.7(7) . . . . ?
F6' C86' S2' O14' 50.7(10) . . . . ?
F4' C86' S2' O14' -177.2(9) . . . . ?
F5' C86' S2' O14' -78.6(8) . . . . ?
F6' C86' S2' O13' 168.7(9) . . . . ?
F4' C86' S2' O13' -59.1(9) . . . . ?
F5' C86' S2' O13' 39.4(8) . . . . ?
F5" C86" S2" O14" -179.0(6) . . . . ?
F6" C86" S2" O14" -55.8(7) . . . . ?
F4" C86" S2" O14" 58.7(6) . . . . ?
F5" C86" S2" O12" -54.4(7) . . . . ?
F6" C86" S2" O12" 68.8(7) . . . . ?
F4" C86" S2" O12" -176.7(6) . . . . ?
F5" C86" S2" O13" 63.7(7) . . . . ?
F6" C86" S2" O13" -173.1(6) . . . . ?
F4" C86" S2" O13" -58.6(7) . . . . ?
F4* C86* S2* O13* -166.9(15) . . . . ?
F6* C86* S2* O13* -34.1(15) . . . . ?
F5* C86* S2* O13* 74.3(13) . . . . ?
F4* C86* S2* O14* -41.8(15) . . . . ?
F6* C86* S2* O14* 91.0(13) . . . . ?
F5* C86* S2* O14* -160.6(10) . . . . ?
F4* C86* S2* O12* 66.3(16) . . . . ?
F6* C86* S2* O12* -160.9(14) . . . . ?
F5* C86* S2* O12* -52.5(13) . . . . ?
