# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_26sepc
_database_code_depnum_ccdc_archive 'CCDC 1503216'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H88 Cu8 N8 O34'
_chemical_formula_sum            'C96 H88 Cu8 N8 O34'
_chemical_formula_weight         2406.15

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.006 0.500 0.000 2717.0 267.0
2 0.041 0.000 0.500 2717.0 266.6
_platon_squeeze_details          
;
?
;

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1157(15)
_cell_length_b                   20.9966(17)
_cell_length_c                   35.435(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.521(2)
_cell_angle_gamma                90
_cell_volume                     14100.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    102
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             4896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.244
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            175874
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.149
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26222
_reflns_number_gt                17840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Kappa Apex'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+2.8407P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26222
_refine_ls_number_parameters     1317
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C25 C 0.18152(17) 0.74275(18) 0.49443(7) 0.0454(12) Uani 1 1 d G U . . .
C27 C 0.15097(19) 0.79925(17) 0.47998(10) 0.0780(19) Uani 1 1 d G U . . .
H27 H 0.155682 0.836139 0.494611 0.094 Uiso 1 1 calc R U . . .
C28 C 0.11339(19) 0.8006(2) 0.44365(10) 0.093(2) Uani 1 1 d G U . . .
H28 H 0.092951 0.838396 0.433975 0.111 Uiso 1 1 calc R U . . .
C29 C 0.10635(18) 0.7455(3) 0.42177(7) 0.101(3) Uani 1 1 d G U . . .
H29 H 0.081205 0.746360 0.397465 0.121 Uiso 1 1 calc R U . . .
C30 C 0.1369(2) 0.6890(2) 0.43623(10) 0.111(3) Uani 1 1 d G U . . .
H30 H 0.132190 0.652067 0.421591 0.133 Uiso 1 1 calc R U . . .
C26 C 0.1745(2) 0.68761(16) 0.47256(11) 0.098(2) Uani 1 1 d G U . . .
H26 H 0.194921 0.649809 0.482228 0.118 Uiso 1 1 calc R U . . .
CU8 Cu 0.42594(2) 0.30800(2) 0.67906(2) 0.01836(11) Uani 1 1 d . U . . .
CU6 Cu 0.46725(2) 0.76806(2) 0.73965(2) 0.01903(11) Uani 1 1 d . U . . .
CU4 Cu 0.96144(2) 0.64652(2) 0.68902(2) 0.02147(12) Uani 1 1 d . U . . .
CU2 Cu 0.07231(2) 0.68203(2) 0.76892(2) 0.02211(12) Uani 1 1 d . U . . .
CU7 Cu 0.41851(2) 0.37932(2) 0.76165(2) 0.02188(12) Uani 1 1 d . U . . .
CU3 Cu 0.95338(2) 0.57434(2) 0.77160(2) 0.02540(13) Uani 1 1 d . U . . .
CU5 Cu 0.46565(2) 0.84776(3) 0.66361(2) 0.02822(13) Uani 1 1 d . U . . .
CU1 Cu -0.06991(2) 0.11019(3) 0.65345(2) 0.03186(14) Uani 1 1 d . U . . .
O6 O 0.43076(13) 0.29210(12) 0.73318(7) 0.0233(6) Uani 1 1 d . U . . .
O21 O 0.54903(13) 0.83208(12) 0.63958(7) 0.0265(6) Uani 1 1 d . U . . .
O25 O 0.96836(13) 0.66038(13) 0.74348(7) 0.0283(6) Uani 1 1 d . U . . .
O18 O 0.47753(13) 0.85798(12) 0.71837(7) 0.0258(6) Uani 1 1 d . U . . .
O5 O 0.33774(13) 0.29426(13) 0.64536(7) 0.0255(6) Uani 1 1 d . U . . .
O17 O 0.36603(13) 0.76073(13) 0.70691(7) 0.0260(6) Uani 1 1 d . U . . .
O10 O 0.58129(13) 0.26776(13) 0.71315(7) 0.0272(6) Uani 1 1 d . U . . .
O1 O -0.05861(13) 0.09364(13) 0.70789(7) 0.0286(6) Uani 1 1 d . U . . .
O22 O 0.62038(13) 0.82872(13) 0.69456(7) 0.0284(7) Uani 1 1 d . U . . .
O11 O 0.82816(13) 0.19147(14) 0.69896(7) 0.0307(7) Uani 1 1 d . U . . .
O24 O 0.87545(13) 0.66500(14) 0.65555(7) 0.0298(7) Uani 1 1 d . U . . .
O9 O 0.50167(13) 0.25809(13) 0.66095(7) 0.0263(6) Uani 1 1 d . U . . .
O26 O 0.98682(15) 0.56093(14) 0.67591(8) 0.0361(7) Uani 1 1 d . U . . .
O16 O 0.37807(14) 0.80188(14) 0.64933(7) 0.0323(7) Uani 1 1 d . U . . .
O14 O 0.12054(14) 0.68182(14) 0.72174(7) 0.0318(7) Uani 1 1 d . U . . .
O8 O 0.46319(14) 0.39241(13) 0.66814(8) 0.0301(7) Uani 1 1 d . U . . .
O2 O 0.01521(14) 0.12158(14) 0.63067(7) 0.0340(7) Uani 1 1 d . U . . .
O3 O 0.08786(14) 0.12674(14) 0.68530(8) 0.0332(7) Uani 1 1 d . U . . .
O7 O 0.45268(16) 0.44068(13) 0.72321(8) 0.0375(7) Uani 1 1 d . U . . .
O13 O 0.03897(14) 0.69419(15) 0.67093(8) 0.0356(7) Uani 1 1 d . U . . .
O12 O 0.84148(13) 0.15428(14) 0.64059(7) 0.0311(7) Uani 1 1 d . U . . .
O7D O 0.31616(15) 0.38351(16) 0.73445(8) 0.0427(8) Uani 1 1 d . U . . .
O19 O 0.48456(14) 0.67314(13) 0.73289(8) 0.0340(7) Uani 1 1 d . U . . .
O4 O 0.32862(15) 0.21006(14) 0.68225(8) 0.0390(8) Uani 1 1 d . U . . .
O27 O 0.98550(15) 0.51248(14) 0.73175(8) 0.0387(8) Uani 1 1 d . U . . .
O20 O 0.50937(15) 0.72494(14) 0.68179(9) 0.0402(8) Uani 1 1 d . U . . .
O3D O 0.85124(16) 0.56593(17) 0.74359(9) 0.0487(9) Uani 1 1 d . U . . .
O29 O 0.97142(16) 0.22612(16) 0.67309(11) 0.0498(9) Uani 1 1 d . U . . .
O28 O 0.95349(15) 0.27576(16) 0.72574(9) 0.0467(9) Uani 1 1 d . U . . .
O7W O 0.4061(2) 0.46059(16) 0.79491(9) 0.0592(10) Uani 1 1 d . U . . .
H7WA H 0.369809 0.467990 0.809613 0.089 Uiso 1 1 d R U . . .
H7WB H 0.436054 0.495939 0.797563 0.089 Uiso 1 1 d R U . . .
N5 N 0.66177(16) 0.67648(15) 0.55640(9) 0.0252(8) Uani 1 1 d . U . . .
H5 H 0.687507 0.646275 0.549317 0.030 Uiso 1 1 calc R U . . .
N3 N 0.58991(17) 0.55500(16) 0.59583(9) 0.0296(8) Uani 1 1 d . U . . .
H3 H 0.591207 0.590450 0.583787 0.036 Uiso 1 1 calc R U . . .
N4 N 0.65136(18) 0.25993(18) 0.55361(9) 0.0367(9) Uani 1 1 d . U . . .
H4 H 0.680826 0.244857 0.539539 0.044 Uiso 1 1 calc R U . . .
N1 N 0.12207(16) 0.27474(16) 0.54469(9) 0.0269(8) Uani 1 1 d . U . . .
H1 H 0.144748 0.307258 0.537878 0.032 Uiso 1 1 calc R U . . .
O23 O 0.85658(18) 0.73556(18) 0.69964(11) 0.0732(13) Uani 1 1 d . U . . .
N6 N 1.07332(19) 0.39167(16) 0.59292(10) 0.0359(9) Uani 1 1 d . U . . .
H6 H 1.074853 0.355914 0.581213 0.043 Uiso 1 1 calc R U . . .
C76 C 0.6051(2) 0.81496(18) 0.66019(11) 0.0222(9) Uani 1 1 d . U . . .
C78 C 0.7225(2) 0.76348(18) 0.66147(11) 0.0250(9) Uani 1 1 d . U . . .
H78 H 0.735982 0.782278 0.685068 0.030 Uiso 1 1 calc R U . . .
C77 C 0.65670(19) 0.77554(17) 0.64220(10) 0.0206(8) Uani 1 1 d . U . . .
C5 C 0.3044(2) 0.24503(19) 0.65526(11) 0.0256(9) Uani 1 1 d . U . . .
C83 C 0.68182(19) 0.70781(18) 0.59037(10) 0.0218(8) Uani 1 1 d . U . . .
C46 C 0.5642(2) 0.25857(18) 0.67813(11) 0.0220(9) Uani 1 1 d . U . . .
C34 C 0.50006(19) 0.49955(18) 0.67621(10) 0.0211(8) Uani 1 1 d . U . . .
C35 C 0.47007(18) 0.43953(19) 0.69058(11) 0.0218(9) Uani 1 1 d . U . . .
C82 C 0.63638(19) 0.74814(18) 0.60645(10) 0.0213(8) Uani 1 1 d . U . . .
H82 H 0.592069 0.757044 0.593350 0.026 Uiso 1 1 calc R U . . .
N3D N 0.73846(18) 0.6026(2) 0.72816(11) 0.0453(10) Uani 1 1 d . U . . .
O5W O 0.43773(18) 0.93359(17) 0.64150(11) 0.0709(12) Uani 1 1 d . U . . .
H5WA H 0.394159 0.948053 0.636557 0.106 Uiso 1 1 d R U . . .
H5WB H 0.466907 0.963154 0.635209 0.106 Uiso 1 1 d R U . . .
C52 C 0.6612(2) 0.2479(2) 0.59278(11) 0.0272(9) Uani 1 1 d . U . . .
C48 C 0.68728(19) 0.22414(18) 0.67074(11) 0.0240(9) Uani 1 1 d . U . . .
H48 H 0.696481 0.217733 0.696885 0.029 Uiso 1 1 calc R U . . .
C33 C 0.49131(19) 0.55578(18) 0.69489(11) 0.0221(8) Uani 1 1 d . U . . .
H33 H 0.470369 0.556075 0.717144 0.027 Uiso 1 1 calc R U . . .
C47 C 0.62150(19) 0.24723(19) 0.65450(10) 0.0228(9) Uani 1 1 d . U . . .
C32 C 0.51427(19) 0.61235(19) 0.67999(11) 0.0243(9) Uani 1 1 d . U . . .
N2 N 0.1699(2) 0.7285(2) 0.56076(10) 0.0578(13) Uani 1 1 d . U . . .
H2 H 0.127222 0.718678 0.551870 0.069 Uiso 1 1 calc R U . . .
C18 C 0.22449(19) 0.73033(19) 0.67943(11) 0.0256(9) Uani 1 1 d . U . . .
H18 H 0.236966 0.728933 0.705680 0.031 Uiso 1 1 calc R U . . .
C37 C 0.54676(19) 0.61127(19) 0.64688(10) 0.0226(9) Uani 1 1 d . U . . .
H37 H 0.560656 0.649345 0.636703 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2129(2) 0.25652(19) 0.59804(11) 0.0252(9) Uani 1 1 d . U . . .
H8 H 0.243614 0.282549 0.586729 0.030 Uiso 1 1 calc R U . . .
C38 C 0.55861(19) 0.55419(19) 0.62894(10) 0.0225(9) Uani 1 1 d . U . . .
C79 C 0.7689(2) 0.72371(18) 0.64609(11) 0.0235(9) Uani 1 1 d . U . . .
C6 C 0.1010(2) 0.20349(19) 0.59552(10) 0.0260(9) Uani 1 1 d . U . . .
H6A H 0.056996 0.192997 0.582648 0.031 Uiso 1 1 calc R U . . .
C81 C 0.74889(19) 0.69649(19) 0.61048(11) 0.0248(9) Uani 1 1 d . U . . .
H81 H 0.780464 0.670418 0.599863 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2344(2) 0.23101(18) 0.63366(11) 0.0233(9) Uani 1 1 d . U . . .
C16 C 0.1012(2) 0.69480(19) 0.68734(11) 0.0274(9) Uani 1 1 d . U . . .
C80 C 0.8388(2) 0.7087(2) 0.66881(12) 0.0324(10) Uani 1 1 d . U . . .
C17 C 0.1570(2) 0.7131(2) 0.66305(11) 0.0276(9) Uani 1 1 d . U . . .
C36 C 0.53480(19) 0.49816(18) 0.64391(10) 0.0203(8) Uani 1 1 d . U . . .
H36 H 0.542087 0.459429 0.632304 0.024 Uiso 1 1 calc R U . . .
C40 C 0.6891(2) 0.4777(2) 0.60148(11) 0.0287(9) Uani 1 1 d . U . . .
C19 C 0.2726(2) 0.7496(2) 0.65576(11) 0.0278(9) Uani 1 1 d . U . . .
C49 C 0.7381(2) 0.2110(2) 0.64790(11) 0.0269(9) Uani 1 1 d . U . . .
C53 C 0.6089(2) 0.25894(19) 0.61561(10) 0.0249(9) Uani 1 1 d . U . . .
H53 H 0.565162 0.274276 0.604859 0.030 Uiso 1 1 calc R U . . .
O1W O -0.09998(19) 0.02912(18) 0.62515(11) 0.0724(12) Uani 1 1 d . U . . .
H1WA H -0.137155 0.003995 0.629057 0.109 Uiso 1 1 d R U . . .
H1WB H -0.078778 0.011334 0.606169 0.109 Uiso 1 1 d R U . . .
C3 C 0.1887(2) 0.19180(19) 0.65039(11) 0.0277(9) Uani 1 1 d . U . . .
H3A H 0.203011 0.174323 0.674270 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1452(2) 0.24366(19) 0.57861(10) 0.0231(9) Uani 1 1 d . U . . .
C85 C 0.5868(2) 0.6560(2) 0.49678(11) 0.0295(10) Uani 1 1 d . U . . .
C50 C 0.8080(2) 0.1839(2) 0.66405(11) 0.0268(9) Uani 1 1 d . U . . .
C1 C 0.0719(2) 0.1394(2) 0.65112(11) 0.0297(10) Uani 1 1 d . U . . .
C51 C 0.7254(2) 0.2230(2) 0.60879(11) 0.0301(10) Uani 1 1 d . U . . .
H51 H 0.760229 0.214287 0.593473 0.036 Uiso 1 1 calc R U . . .
C62 C 1.00503(19) 0.4502(2) 0.67875(11) 0.0252(9) Uani 1 1 d . U . . .
C70 C 1.1696(2) 0.4730(2) 0.59598(12) 0.0318(10) Uani 1 1 d . U . . .
C2 C 0.1222(2) 0.1785(2) 0.63185(10) 0.0268(9) Uani 1 1 d . U . . .
C20 C 0.3447(2) 0.7721(2) 0.67257(11) 0.0277(9) Uani 1 1 d . U . . .
C39 C 0.6202(2) 0.4998(2) 0.58062(11) 0.0279(9) Uani 1 1 d . U . . .
H39A H 0.626896 0.508639 0.554468 0.033 Uiso 1 1 calc R U . . .
H39B H 0.586628 0.465069 0.580201 0.033 Uiso 1 1 calc R U . . .
C63 C 0.98596(19) 0.3942(2) 0.69507(11) 0.0290(9) Uani 1 1 d . U . . .
H63 H 0.968029 0.394664 0.718236 0.035 Uiso 1 1 calc R U . . .
C87 C 0.5582(2) 0.5954(2) 0.49629(11) 0.0321(10) Uani 1 1 d . U . . .
H87 H 0.543101 0.579335 0.518309 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2559(2) 0.7485(2) 0.61656(11) 0.0297(10) Uani 1 1 d . U . . .
H23 H 0.289338 0.760657 0.601122 0.036 Uiso 1 1 calc R U . . .
C61 C 0.9912(2) 0.5118(2) 0.69727(12) 0.0295(9) Uani 1 1 d . U . . .
C84 C 0.5970(2) 0.6948(2) 0.53263(11) 0.0302(10) Uani 1 1 d . U . . .
H84A H 0.598987 0.739580 0.526247 0.036 Uiso 1 1 calc R U . . .
H84B H 0.557144 0.688385 0.546589 0.036 Uiso 1 1 calc R U . . .
C55 C 0.5923(2) 0.3038(2) 0.49413(11) 0.0329(10) Uani 1 1 d . U . . .
C68 C 1.03417(19) 0.45052(19) 0.64505(11) 0.0252(9) Uani 1 1 d . U . . .
H68 H 1.046817 0.488846 0.634662 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0403(2) 0.2977(2) 0.48762(11) 0.0320(10) Uani 1 1 d . U . . .
C66 C 1.0229(2) 0.3368(2) 0.64231(11) 0.0285(9) Uani 1 1 d . U . . .
H66 H 1.027653 0.298379 0.629882 0.034 Uiso 1 1 calc R U . . .
C69 C 1.1011(2) 0.4479(2) 0.57627(12) 0.0344(10) Uani 1 1 d . U . . .
H69A H 1.066132 0.481472 0.575639 0.041 Uiso 1 1 calc R U . . .
H69B H 1.107145 0.438172 0.550130 0.041 Uiso 1 1 calc R U . . .
C64 C 0.9940(2) 0.3373(2) 0.67628(12) 0.0314(10) Uani 1 1 d . U . . .
C31 C 0.5024(2) 0.6746(2) 0.69907(13) 0.0332(10) Uani 1 1 d . U . . .
C75 C 1.1837(2) 0.5376(2) 0.59636(12) 0.0361(11) Uani 1 1 d . U . . .
H75 H 1.148714 0.565740 0.586168 0.043 Uiso 1 1 calc R U . . .
C109 C 0.2646(2) 0.3874(2) 0.75262(14) 0.0392(11) Uani 1 1 d D U . . .
C71 C 1.2226(2) 0.4328(2) 0.61257(13) 0.0397(11) Uani 1 1 d . U . . .
H71 H 1.214070 0.389227 0.613204 0.048 Uiso 1 1 calc R U . . .
C67 C 1.0446(2) 0.39287(19) 0.62654(11) 0.0279(9) Uani 1 1 d . U . . .
C22 C 0.1891(2) 0.7294(2) 0.60023(11) 0.0342(11) Uani 1 1 d . U . . .
C112 C 0.8039(2) 0.6063(3) 0.74526(13) 0.0413(12) Uani 1 1 d D U . . .
C21 C 0.1395(2) 0.7128(2) 0.62403(11) 0.0321(10) Uani 1 1 d . U . . .
H21 H 0.094084 0.701357 0.613501 0.038 Uiso 1 1 calc R U . . .
C56 C 0.5915(2) 0.2979(2) 0.53639(11) 0.0409(12) Uani 1 1 d . U . . .
H56A H 0.593644 0.339933 0.547811 0.049 Uiso 1 1 calc R U . . .
H56B H 0.547846 0.277853 0.541266 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0598(2) 0.2524(2) 0.52085(12) 0.0374(11) Uani 1 1 d . U . . .
H9A H 0.020912 0.249343 0.535773 0.045 Uiso 1 1 calc R U . . .
H9B H 0.068602 0.210277 0.511250 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0601(2) 0.2852(2) 0.45212(12) 0.0428(12) Uani 1 1 d . U . . .
H15 H 0.084760 0.248160 0.448060 0.051 Uiso 1 1 calc R U . . .
C86 C 0.5516(2) 0.5580(2) 0.46364(13) 0.0421(12) Uani 1 1 d . U . . .
H86 H 0.532492 0.517250 0.464025 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0028(2) 0.3521(2) 0.49264(13) 0.0410(11) Uani 1 1 d . U . . .
H11 H -0.011641 0.360404 0.516220 0.049 Uiso 1 1 calc R U . . .
C54 C 0.5796(2) 0.2501(3) 0.47085(13) 0.0475(12) Uani 1 1 d . U . . .
H54 H 0.572847 0.210657 0.481781 0.057 Uiso 1 1 calc R U . . .
C88 C 0.6083(2) 0.6788(2) 0.46347(12) 0.0446(12) Uani 1 1 d . U . . .
H88 H 0.627585 0.719376 0.462817 0.054 Uiso 1 1 calc R U . . .
C72 C 1.2875(3) 0.4560(2) 0.62813(14) 0.0478(13) Uani 1 1 d . U . . .
H72 H 1.322037 0.428267 0.639365 0.057 Uiso 1 1 calc R U . . .
C65 C 0.9719(2) 0.2754(3) 0.69211(15) 0.0407(12) Uani 1 1 d . U . . .
C73 C 1.3010(2) 0.5202(2) 0.62700(14) 0.0455(12) Uani 1 1 d . U . . .
H73 H 1.345199 0.536003 0.636612 0.055 Uiso 1 1 calc R U . . .
C57 C 0.6014(2) 0.3603(3) 0.47758(14) 0.0500(13) Uani 1 1 d . U . . .
H57 H 0.610623 0.396422 0.492562 0.060 Uiso 1 1 calc R U . . .
C90 C 0.5731(2) 0.5812(3) 0.43091(13) 0.0480(13) Uani 1 1 d . U . . .
H90 H 0.568701 0.556451 0.408940 0.058 Uiso 1 1 calc R U . . .
C74 C 1.2487(2) 0.5610(2) 0.61158(14) 0.0459(12) Uani 1 1 d . U . . .
H74 H 1.257235 0.604570 0.611391 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2188(2) 0.7432(2) 0.53457(11) 0.0408(12) Uani 1 1 d . U . . .
H24A H 0.256637 0.712101 0.537062 0.049 Uiso 1 1 calc R U . . .
H24B H 0.239383 0.784885 0.540423 0.049 Uiso 1 1 calc R U . . .
C14 C 0.0428(2) 0.3281(3) 0.42272(12) 0.0475(13) Uani 1 1 d . U . . .
H14 H 0.056142 0.319439 0.398928 0.057 Uiso 1 1 calc R U . . .
C113 C 0.6872(2) 0.6513(3) 0.73214(14) 0.0559(14) Uani 1 1 d . U . . .
H11A H 0.643065 0.639855 0.717584 0.084 Uiso 1 1 calc R U . . .
H11B H 0.681009 0.655412 0.758479 0.084 Uiso 1 1 calc R U . . .
H11C H 0.703266 0.691022 0.723033 0.084 Uiso 1 1 calc R U . . .
C12 C -0.0137(2) 0.3943(3) 0.46333(13) 0.0496(13) Uani 1 1 d . U . . .
H12 H -0.038936 0.431112 0.467153 0.060 Uiso 1 1 calc R U . . .
C13 C 0.0073(2) 0.3822(2) 0.42776(13) 0.0431(12) Uani 1 1 d . U . . .
H13 H -0.003045 0.410991 0.407861 0.052 Uiso 1 1 calc R U . . .
C58 C 0.5770(3) 0.2550(4) 0.43212(15) 0.0689(17) Uani 1 1 d . U . . .
H58 H 0.569556 0.218672 0.417089 0.083 Uiso 1 1 calc R U . . .
C89 C 0.6011(3) 0.6408(3) 0.43092(13) 0.0571(15) Uani 1 1 d . U . . .
H89 H 0.615744 0.656495 0.408703 0.069 Uiso 1 1 calc R U . . .
C42 C 0.7456(2) 0.5175(3) 0.60714(17) 0.0604(16) Uani 1 1 d . U . . .
H42 H 0.741078 0.558710 0.597488 0.072 Uiso 1 1 calc R U . . .
C59 C 0.5850(3) 0.3120(4) 0.41556(15) 0.083(2) Uani 1 1 d . U . . .
H59 H 0.582393 0.315235 0.389238 0.099 Uiso 1 1 calc R U . . .
C41 C 0.6976(3) 0.4171(3) 0.61457(18) 0.074(2) Uani 1 1 d . U . . .
H41 H 0.659868 0.388786 0.610883 0.089 Uiso 1 1 calc R U . . .
C60 C 0.5971(3) 0.3650(4) 0.43813(18) 0.081(2) Uani 1 1 d . U . . .
H60 H 0.602396 0.404473 0.426971 0.098 Uiso 1 1 calc R U . . .
C43 C 0.8104(3) 0.4986(3) 0.6270(2) 0.084(2) Uani 1 1 d . U . . .
H43 H 0.847376 0.527513 0.631719 0.100 Uiso 1 1 calc R U . . .
C44 C 0.8185(3) 0.4372(3) 0.63929(19) 0.085(2) Uani 1 1 d . U . . .
H44 H 0.861787 0.423049 0.651456 0.102 Uiso 1 1 calc R U . . .
C114 C 0.7142(3) 0.5493(4) 0.7049(3) 0.135(4) Uani 1 1 d . U . . .
H11D H 0.665495 0.555351 0.694972 0.202 Uiso 1 1 calc R U . . .
H11E H 0.741740 0.545806 0.684154 0.202 Uiso 1 1 calc R U . . .
H11F H 0.719240 0.511135 0.719854 0.202 Uiso 1 1 calc R U . . .
C45 C 0.7625(4) 0.3968(3) 0.6335(2) 0.106(3) Uani 1 1 d . U . . .
H45 H 0.767437 0.355132 0.642346 0.127 Uiso 1 1 calc R U . . .
O3W O 0.94685(17) 0.49380(17) 0.80575(9) 0.0538(9) Uani 1 1 d . U . . .
H3WA H 0.914410 0.486895 0.825891 0.081 Uiso 1 1 d R U . . .
H3WB H 0.975573 0.453233 0.805672 0.081 Uiso 1 1 d R U . . .
N7D N 0.2010(2) 0.3714(2) 0.73935(12) 0.0484(10) Uani 1 1 d . U . . .
C91 C 0.1419(3) 0.3783(3) 0.76186(16) 0.0581(14) Uani 1 1 d . U . . .
H91A H 0.159713 0.391315 0.787290 0.087 Uiso 1 1 calc R U . . .
H91B H 0.117822 0.338332 0.762659 0.087 Uiso 1 1 calc R U . . .
H91C H 0.109633 0.409924 0.750313 0.087 Uiso 1 1 calc R U . . .
C92 C 0.1845(3) 0.3451(4) 0.70124(19) 0.106(3) Uani 1 1 d . U . . .
H92A H 0.226568 0.343684 0.689155 0.159 Uiso 1 1 calc R U . . .
H92B H 0.150015 0.371563 0.686603 0.159 Uiso 1 1 calc R U . . .
H92C H 0.165962 0.302861 0.702806 0.159 Uiso 1 1 calc R U . . .
H112 H 0.812(3) 0.6444(16) 0.7586(14) 0.08(2) Uiso 1 1 d D . . . .
H109 H 0.271(3) 0.403(2) 0.7772(7) 0.063(16) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C25 C27 1.3900 . ?
C25 C26 1.3900 . ?
C25 C24 1.505(5) . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C26 1.3900 . ?
C30 H30 0.9300 . ?
C26 H26 0.9300 . ?
CU8 O6 1.937(2) . ?
CU8 O5 1.956(3) . ?
CU8 O9 1.962(3) . ?
CU8 O8 1.967(3) . ?
CU6 O10 2.016(3) 2_656 ?
CU6 O19 2.040(3) . ?
CU6 O18 2.052(3) . ?
CU6 O6 2.119(3) 2_656 ?
CU6 O17 2.127(3) . ?
CU4 O26 1.934(3) . ?
CU4 O24 1.936(3) . ?
CU4 O25 1.939(2) . ?
CU4 O13 1.964(3) 1_655 ?
CU2 O14 2.012(3) . ?
CU2 O28 2.044(3) 2_656 ?
CU2 O1 2.060(3) 2_556 ?
CU2 O11 2.095(3) 2_656 ?
CU2 O25 2.121(3) 1_455 ?
CU7 O7 2.043(3) . ?
CU7 O7D 2.067(3) . ?
CU7 O18 2.070(3) 2_646 ?
CU7 O22 2.095(3) 2_646 ?
CU7 O7W 2.105(3) . ?
CU7 O6 2.119(3) . ?
CU3 O27 2.070(3) . ?
CU3 O3D 2.079(3) . ?
CU3 O1 2.087(3) 2_656 ?
CU3 O3W 2.093(3) . ?
CU3 O25 2.101(3) . ?
CU3 O3 2.116(3) 2_656 ?
CU5 O21 1.931(3) . ?
CU5 O18 1.936(3) . ?
CU5 O16 1.940(3) . ?
CU5 O5W 2.009(3) . ?
CU1 O2 1.924(3) . ?
CU1 O12 1.932(3) 1_455 ?
CU1 O1 1.944(3) . ?
CU1 O1W 2.021(3) . ?
O6 CU6 2.119(2) 2_646 ?
O21 C76 1.267(4) . ?
O25 CU2 2.121(3) 1_655 ?
O18 CU7 2.070(3) 2_656 ?
O5 C5 1.287(5) . ?
O17 C20 1.255(4) . ?
O10 C46 1.256(4) . ?
O10 CU6 2.016(3) 2_646 ?
O1 CU2 2.060(3) 2_546 ?
O1 CU3 2.087(3) 2_646 ?
O22 C76 1.249(4) . ?
O22 CU7 2.095(3) 2_656 ?
O11 C50 1.257(4) . ?
O11 CU2 2.095(3) 2_646 ?
O24 C80 1.280(5) . ?
O9 C46 1.268(4) . ?
O26 C61 1.275(5) . ?
O16 C20 1.271(5) . ?
O14 C16 1.257(5) . ?
O8 C35 1.265(5) . ?
O2 C1 1.279(5) . ?
O3 C1 1.239(4) . ?
O3 CU3 2.117(3) 2_646 ?
O7 C35 1.244(4) . ?
O13 C16 1.253(5) . ?
O13 CU4 1.964(3) 1_455 ?
O12 C50 1.275(5) . ?
O12 CU1 1.932(3) 1_655 ?
O7D C109 1.248(5) . ?
O19 C31 1.289(5) . ?
O4 C5 1.246(5) . ?
O27 C61 1.241(5) . ?
O20 C31 1.237(5) . ?
O3D C112 1.246(6) . ?
O29 C65 1.234(6) . ?
O28 C65 1.286(5) . ?
O28 CU2 2.043(3) 2_646 ?
O7W H7WA 0.9342 . ?
O7W H7WB 0.9340 . ?
N5 C83 1.381(5) . ?
N5 C84 1.455(5) . ?
N5 H5 0.8600 . ?
N3 C38 1.385(5) . ?
N3 C39 1.433(5) . ?
N3 H3 0.8600 . ?
N4 C52 1.399(5) . ?
N4 C56 1.461(5) . ?
N4 H4 0.8600 . ?
N1 C7 1.389(5) . ?
N1 C9 1.444(5) . ?
N1 H1 0.8600 . ?
O23 C80 1.237(5) . ?
N6 C67 1.375(5) . ?
N6 C69 1.451(5) . ?
N6 H6 0.8600 . ?
C76 C77 1.494(5) . ?
C78 C77 1.374(5) . ?
C78 C79 1.380(5) . ?
C78 H78 0.9300 . ?
C77 C82 1.399(5) . ?
C5 C4 1.482(5) . ?
C83 C82 1.388(5) . ?
C83 C81 1.403(5) . ?
C46 C47 1.483(5) . ?
C34 C33 1.374(5) . ?
C34 C36 1.397(5) . ?
C34 C35 1.501(5) . ?
C82 H82 0.9300 . ?
N3D C112 1.319(6) . ?
N3D C114 1.431(7) . ?
N3D C113 1.434(6) . ?
O5W H5WA 0.8822 . ?
O5W H5WB 0.8823 . ?
C52 C53 1.385(5) . ?
C52 C51 1.386(5) . ?
C48 C49 1.372(5) . ?
C48 C47 1.399(5) . ?
C48 H48 0.9300 . ?
C33 C32 1.394(5) . ?
C33 H33 0.9300 . ?
C47 C53 1.389(5) . ?
C32 C37 1.398(5) . ?
C32 C31 1.503(6) . ?
N2 C22 1.399(5) . ?
N2 C24 1.435(5) . ?
N2 H2 0.8600 . ?
C18 C19 1.384(5) . ?
C18 C17 1.391(5) . ?
C18 H18 0.9300 . ?
C37 C38 1.389(5) . ?
C37 H37 0.9300 . ?
C8 C4 1.383(5) . ?
C8 C7 1.410(5) . ?
C8 H8 0.9300 . ?
C38 C36 1.391(5) . ?
C79 C81 1.392(5) . ?
C79 C80 1.501(5) . ?
C6 C7 1.385(5) . ?
C6 C2 1.400(5) . ?
C6 H6A 0.9300 . ?
C81 H81 0.9300 . ?
C4 C3 1.388(5) . ?
C16 C17 1.506(5) . ?
C17 C21 1.379(5) . ?
C36 H36 0.9300 . ?
C40 C41 1.358(6) . ?
C40 C42 1.359(6) . ?
C40 C39 1.497(5) . ?
C19 C23 1.384(5) . ?
C19 C20 1.503(5) . ?
C49 C51 1.398(5) . ?
C49 C50 1.495(5) . ?
C53 H53 0.9300 . ?
O1W H1WA 0.9101 . ?
O1W H1WB 0.9096 . ?
C3 C2 1.381(5) . ?
C3 H3A 0.9300 . ?
C85 C87 1.384(6) . ?
C85 C88 1.385(6) . ?
C85 C84 1.500(5) . ?
C1 C2 1.495(5) . ?
C51 H51 0.9300 . ?
C62 C63 1.380(6) . ?
C62 C68 1.382(5) . ?
C62 C61 1.489(6) . ?
C70 C75 1.383(6) . ?
C70 C71 1.387(6) . ?
C70 C69 1.497(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C63 C64 1.387(6) . ?
C63 H63 0.9300 . ?
C87 C86 1.391(6) . ?
C87 H87 0.9300 . ?
C23 C22 1.390(5) . ?
C23 H23 0.9300 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C55 C57 1.343(6) . ?
C55 C54 1.400(6) . ?
C55 C56 1.505(5) . ?
C68 C67 1.404(5) . ?
C68 H68 0.9300 . ?
C10 C11 1.373(6) . ?
C10 C15 1.386(6) . ?
C10 C9 1.521(6) . ?
C66 C64 1.388(6) . ?
C66 C67 1.389(6) . ?
C66 H66 0.9300 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C64 C65 1.498(6) . ?
C75 C74 1.379(6) . ?
C75 H75 0.9300 . ?
C109 H109 0.925(19) . ?
C109 N7D 1.289(6) . ?
C109 H109 0.925(19) . ?
C71 C72 1.380(6) . ?
C71 H71 0.9300 . ?
C22 C21 1.394(6) . ?
C112 H112 0.933(19) . ?
C21 H21 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 C14 1.385(6) . ?
C15 H15 0.9300 . ?
C86 C90 1.370(6) . ?
C86 H86 0.9300 . ?
C11 C12 1.371(6) . ?
C11 H11 0.9300 . ?
C54 C58 1.371(7) . ?
C54 H54 0.9300 . ?
C88 C89 1.395(6) . ?
C88 H88 0.9300 . ?
C72 C73 1.375(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.373(6) . ?
C73 H73 0.9300 . ?
C57 C60 1.393(7) . ?
C57 H57 0.9300 . ?
C90 C89 1.361(7) . ?
C90 H90 0.9300 . ?
C74 H74 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C14 C13 1.347(7) . ?
C14 H14 0.9300 . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C12 C13 1.395(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C58 C59 1.350(9) . ?
C58 H58 0.9300 . ?
C89 H89 0.9300 . ?
C42 C43 1.399(7) . ?
C42 H42 0.9300 . ?
C59 C60 1.373(9) . ?
C59 H59 0.9300 . ?
C41 C45 1.398(7) . ?
C41 H41 0.9300 . ?
C60 H60 0.9300 . ?
C43 C44 1.364(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.359(8) . ?
C44 H44 0.9300 . ?
C114 H11D 0.9600 . ?
C114 H11E 0.9600 . ?
C114 H11F 0.9600 . ?
C45 H45 0.9300 . ?
O3W H3WA 1.0153 . ?
O3W H3WB 1.0135 . ?
N7D C92 1.454(7) . ?
N7D C91 1.474(6) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 C25 C26 120.0 . . ?
C27 C25 C24 117.8(3) . . ?
C26 C25 C24 122.1(3) . . ?
C25 C27 C28 120.0 . . ?
C25 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C26 120.0 . . ?
C29 C30 H30 120.0 . . ?
C26 C30 H30 120.0 . . ?
C30 C26 C25 120.0 . . ?
C30 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O6 CU8 O5 120.31(11) . . ?
O6 CU8 O9 106.88(10) . . ?
O5 CU8 O9 109.60(11) . . ?
O6 CU8 O8 112.25(11) . . ?
O5 CU8 O8 108.55(11) . . ?
O9 CU8 O8 96.62(11) . . ?
O10 CU6 O19 101.16(12) 2_656 . ?
O10 CU6 O18 112.61(11) 2_656 . ?
O19 CU6 O18 146.21(11) . . ?
O10 CU6 O6 96.88(10) 2_656 2_656 ?
O19 CU6 O6 97.60(10) . 2_656 ?
O18 CU6 O6 79.70(10) . 2_656 ?
O10 CU6 O17 88.15(10) 2_656 . ?
O19 CU6 O17 90.87(11) . . ?
O18 CU6 O17 89.44(10) . . ?
O6 CU6 O17 169.10(10) 2_656 . ?
O26 CU4 O24 104.99(12) . . ?
O26 CU4 O25 113.08(12) . . ?
O24 CU4 O25 121.43(11) . . ?
O26 CU4 O13 99.87(13) . 1_655 ?
O24 CU4 O13 108.32(12) . 1_655 ?
O25 CU4 O13 107.00(11) . 1_655 ?
O14 CU2 O28 102.79(13) . 2_656 ?
O14 CU2 O1 115.18(11) . 2_556 ?
O28 CU2 O1 141.79(12) 2_656 2_556 ?
O14 CU2 O11 88.24(10) . 2_656 ?
O28 CU2 O11 94.11(12) 2_656 2_656 ?
O1 CU2 O11 91.28(11) 2_556 2_656 ?
O14 CU2 O25 98.75(10) . 1_455 ?
O28 CU2 O25 91.25(11) 2_656 1_455 ?
O1 CU2 O25 79.37(11) 2_556 1_455 ?
O11 CU2 O25 170.06(11) 2_656 1_455 ?
O7 CU7 O7D 91.61(12) . . ?
O7 CU7 O18 89.32(11) . 2_646 ?
O7D CU7 O18 167.64(12) . 2_646 ?
O7 CU7 O22 171.38(11) . 2_646 ?
O7D CU7 O22 87.76(11) . 2_646 ?
O18 CU7 O22 93.13(10) 2_646 2_646 ?
O7 CU7 O7W 86.06(12) . . ?
O7D CU7 O7W 93.32(14) . . ?
O18 CU7 O7W 99.04(13) 2_646 . ?
O22 CU7 O7W 85.39(12) 2_646 . ?
O7 CU7 O6 99.36(10) . . ?
O7D CU7 O6 88.37(11) . . ?
O18 CU7 O6 79.32(10) 2_646 . ?
O22 CU7 O6 89.22(10) 2_646 . ?
O7W CU7 O6 174.28(11) . . ?
O27 CU3 O3D 87.99(12) . . ?
O27 CU3 O1 90.06(11) . 2_656 ?
O3D CU3 O1 170.07(12) . 2_656 ?
O27 CU3 O3W 86.15(13) . . ?
O3D CU3 O3W 94.81(13) . . ?
O1 CU3 O3W 94.77(12) 2_656 . ?
O27 CU3 O25 98.35(11) . . ?
O3D CU3 O25 91.40(12) . . ?
O1 CU3 O25 79.24(10) 2_656 . ?
O3W CU3 O25 172.46(11) . . ?
O27 CU3 O3 171.95(12) . 2_656 ?
O3D CU3 O3 88.47(11) . 2_656 ?
O1 CU3 O3 94.63(10) 2_656 2_656 ?
O3W CU3 O3 86.95(13) . 2_656 ?
O25 CU3 O3 88.97(11) . 2_656 ?
O21 CU5 O18 117.74(11) . . ?
O21 CU5 O16 122.29(12) . . ?
O18 CU5 O16 107.48(11) . . ?
O21 CU5 O5W 99.99(13) . . ?
O18 CU5 O5W 106.37(14) . . ?
O16 CU5 O5W 99.65(14) . . ?
O2 CU1 O12 127.24(12) . 1_455 ?
O2 CU1 O1 116.64(11) . . ?
O12 CU1 O1 107.45(11) 1_455 . ?
O2 CU1 O1W 95.61(14) . . ?
O12 CU1 O1W 95.92(14) 1_455 . ?
O1 CU1 O1W 109.23(15) . . ?
CU8 O6 CU7 109.18(12) . . ?
CU8 O6 CU6 114.37(11) . 2_646 ?
CU7 O6 CU6 98.16(11) . 2_646 ?
C76 O21 CU5 118.6(2) . . ?
CU4 O25 CU3 110.32(13) . . ?
CU4 O25 CU2 113.16(12) . 1_655 ?
CU3 O25 CU2 99.27(11) . 1_655 ?
CU5 O18 CU6 105.20(12) . . ?
CU5 O18 CU7 110.39(12) . 2_656 ?
CU6 O18 CU7 101.97(11) . 2_656 ?
C5 O5 CU8 111.7(2) . . ?
C20 O17 CU6 132.3(3) . . ?
C46 O10 CU6 137.0(2) . 2_646 ?
CU1 O1 CU2 103.37(12) . 2_546 ?
CU1 O1 CU3 110.93(12) . 2_646 ?
CU2 O1 CU3 101.71(12) 2_546 2_646 ?
C76 O22 CU7 141.2(3) . 2_656 ?
C50 O11 CU2 131.5(2) . 2_646 ?
C80 O24 CU4 112.4(2) . . ?
C46 O9 CU8 121.9(2) . . ?
C61 O26 CU4 127.4(3) . . ?
C20 O16 CU5 124.4(3) . . ?
C16 O14 CU2 134.2(3) . . ?
C35 O8 CU8 126.2(2) . . ?
C1 O2 CU1 120.0(2) . . ?
C1 O3 CU3 138.6(3) . 2_646 ?
C35 O7 CU7 139.0(3) . . ?
C16 O13 CU4 124.3(3) . 1_455 ?
C50 O12 CU1 125.4(2) . 1_655 ?
C109 O7D CU7 121.7(3) . . ?
C31 O19 CU6 98.8(3) . . ?
C61 O27 CU3 138.7(3) . . ?
C112 O3D CU3 124.2(3) . . ?
C65 O28 CU2 100.3(3) . 2_646 ?
CU7 O7W H7WA 126.4 . . ?
CU7 O7W H7WB 126.0 . . ?
H7WA O7W H7WB 107.6 . . ?
C83 N5 C84 119.8(3) . . ?
C83 N5 H5 120.1 . . ?
C84 N5 H5 120.1 . . ?
C38 N3 C39 123.3(3) . . ?
C38 N3 H3 118.3 . . ?
C39 N3 H3 118.3 . . ?
C52 N4 C56 120.6(3) . . ?
C52 N4 H4 119.7 . . ?
C56 N4 H4 119.7 . . ?
C7 N1 C9 119.9(3) . . ?
C7 N1 H1 120.0 . . ?
C9 N1 H1 120.0 . . ?
C67 N6 C69 123.1(3) . . ?
C67 N6 H6 118.5 . . ?
C69 N6 H6 118.5 . . ?
O22 C76 O21 124.7(4) . . ?
O22 C76 C77 117.4(3) . . ?
O21 C76 C77 117.9(3) . . ?
C77 C78 C79 120.6(4) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C78 C77 C82 120.1(3) . . ?
C78 C77 C76 120.2(3) . . ?
C82 C77 C76 119.6(3) . . ?
O4 C5 O5 122.3(4) . . ?
O4 C5 C4 120.0(4) . . ?
O5 C5 C4 117.7(3) . . ?
N5 C83 C82 122.1(3) . . ?
N5 C83 C81 119.5(3) . . ?
C82 C83 C81 118.3(3) . . ?
O10 C46 O9 125.6(3) . . ?
O10 C46 C47 117.8(3) . . ?
O9 C46 C47 116.6(3) . . ?
C33 C34 C36 120.9(4) . . ?
C33 C34 C35 118.8(3) . . ?
C36 C34 C35 120.3(3) . . ?
O7 C35 O8 125.5(4) . . ?
O7 C35 C34 117.3(4) . . ?
O8 C35 C34 117.1(3) . . ?
C83 C82 C77 120.5(3) . . ?
C83 C82 H82 119.7 . . ?
C77 C82 H82 119.7 . . ?
C112 N3D C114 121.7(5) . . ?
C112 N3D C113 122.2(4) . . ?
C114 N3D C113 116.1(4) . . ?
CU5 O5W H5WA 125.6 . . ?
CU5 O5W H5WB 125.8 . . ?
H5WA O5W H5WB 108.6 . . ?
C53 C52 C51 119.5(4) . . ?
C53 C52 N4 122.4(4) . . ?
C51 C52 N4 118.1(3) . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C53 C47 C48 119.9(3) . . ?
C53 C47 C46 119.1(3) . . ?
C48 C47 C46 120.9(3) . . ?
C33 C32 C37 120.0(4) . . ?
C33 C32 C31 119.8(4) . . ?
C37 C32 C31 120.1(4) . . ?
C22 N2 C24 122.4(4) . . ?
C22 N2 H2 118.8 . . ?
C24 N2 H2 118.8 . . ?
C19 C18 C17 118.5(4) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C38 C37 C32 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C4 C8 C7 121.0(4) . . ?
C4 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
N3 C38 C37 119.4(4) . . ?
N3 C38 C36 122.2(4) . . ?
C37 C38 C36 118.3(3) . . ?
C78 C79 C81 119.5(4) . . ?
C78 C79 C80 119.2(4) . . ?
C81 C79 C80 121.3(3) . . ?
C7 C6 C2 120.5(4) . . ?
C7 C6 H6A 119.8 . . ?
C2 C6 H6A 119.8 . . ?
C79 C81 C83 121.0(4) . . ?
C79 C81 H81 119.5 . . ?
C83 C81 H81 119.5 . . ?
C8 C4 C3 119.5(4) . . ?
C8 C4 C5 122.3(4) . . ?
C3 C4 C5 118.3(3) . . ?
O13 C16 O14 126.1(4) . . ?
O13 C16 C17 115.9(4) . . ?
O14 C16 C17 118.0(3) . . ?
O23 C80 O24 123.4(4) . . ?
O23 C80 C79 120.0(4) . . ?
O24 C80 C79 116.5(4) . . ?
C21 C17 C18 120.6(4) . . ?
C21 C17 C16 118.3(4) . . ?
C18 C17 C16 121.0(3) . . ?
C38 C36 C34 120.6(4) . . ?
C38 C36 H36 119.7 . . ?
C34 C36 H36 119.7 . . ?
C41 C40 C42 118.0(4) . . ?
C41 C40 C39 121.0(4) . . ?
C42 C40 C39 120.9(4) . . ?
C18 C19 C23 121.2(4) . . ?
C18 C19 C20 119.9(3) . . ?
C23 C19 C20 118.8(4) . . ?
C48 C49 C51 120.3(4) . . ?
C48 C49 C50 121.2(3) . . ?
C51 C49 C50 118.6(3) . . ?
C52 C53 C47 120.3(4) . . ?
C52 C53 H53 119.8 . . ?
C47 C53 H53 119.8 . . ?
CU1 O1W H1WA 126.1 . . ?
CU1 O1W H1WB 126.0 . . ?
H1WA O1W H1WB 107.9 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C6 C7 N1 121.2(3) . . ?
C6 C7 C8 118.6(4) . . ?
N1 C7 C8 120.1(3) . . ?
C87 C85 C88 117.9(4) . . ?
C87 C85 C84 121.1(4) . . ?
C88 C85 C84 120.9(4) . . ?
O11 C50 O12 126.0(4) . . ?
O11 C50 C49 118.1(3) . . ?
O12 C50 C49 115.8(3) . . ?
O3 C1 O2 125.0(4) . . ?
O3 C1 C2 118.3(4) . . ?
O2 C1 C2 116.8(3) . . ?
C52 C51 C49 120.2(4) . . ?
C52 C51 H51 119.9 . . ?
C49 C51 H51 119.9 . . ?
C63 C62 C68 121.6(4) . . ?
C63 C62 C61 118.9(4) . . ?
C68 C62 C61 119.4(4) . . ?
C75 C70 C71 117.5(4) . . ?
C75 C70 C69 120.5(4) . . ?
C71 C70 C69 121.9(4) . . ?
C3 C2 C6 120.0(4) . . ?
C3 C2 C1 120.0(4) . . ?
C6 C2 C1 120.0(4) . . ?
O17 C20 O16 126.5(4) . . ?
O17 C20 C19 119.3(4) . . ?
O16 C20 C19 114.2(3) . . ?
N3 C39 C40 115.9(3) . . ?
N3 C39 H39A 108.3 . . ?
C40 C39 H39A 108.3 . . ?
N3 C39 H39B 108.3 . . ?
C40 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C62 C63 C64 118.7(4) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C85 C87 C86 121.5(4) . . ?
C85 C87 H87 119.2 . . ?
C86 C87 H87 119.2 . . ?
C19 C23 C22 120.1(4) . . ?
C19 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O27 C61 O26 124.6(4) . . ?
O27 C61 C62 119.1(4) . . ?
O26 C61 C62 116.3(4) . . ?
N5 C84 C85 110.7(3) . . ?
N5 C84 H84A 109.5 . . ?
C85 C84 H84A 109.5 . . ?
N5 C84 H84B 109.5 . . ?
C85 C84 H84B 109.5 . . ?
H84A C84 H84B 108.1 . . ?
C57 C55 C54 118.4(4) . . ?
C57 C55 C56 121.8(5) . . ?
C54 C55 C56 119.7(4) . . ?
C62 C68 C67 119.9(4) . . ?
C62 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C11 C10 C15 119.0(4) . . ?
C11 C10 C9 120.0(4) . . ?
C15 C10 C9 121.0(4) . . ?
C64 C66 C67 121.1(4) . . ?
C64 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
N6 C69 C70 116.2(4) . . ?
N6 C69 H69A 108.2 . . ?
C70 C69 H69A 108.2 . . ?
N6 C69 H69B 108.2 . . ?
C70 C69 H69B 108.2 . . ?
H69A C69 H69B 107.4 . . ?
C63 C64 C66 120.3(4) . . ?
C63 C64 C65 120.9(4) . . ?
C66 C64 C65 118.8(4) . . ?
O20 C31 O19 122.7(4) . . ?
O20 C31 C32 119.2(4) . . ?
O19 C31 C32 118.1(4) . . ?
C74 C75 C70 121.2(4) . . ?
C74 C75 H75 119.4 . . ?
C70 C75 H75 119.4 . . ?
H109 C109 O7D 119(3) . . ?
H109 C109 N7D 116(3) . . ?
O7D C109 N7D 124.4(5) . . ?
H109 C109 H109 0(6) . . ?
O7D C109 H109 119(3) . . ?
N7D C109 H109 116(3) . . ?
C72 C71 C70 121.5(4) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
N6 C67 C66 120.5(4) . . ?
N6 C67 C68 121.2(4) . . ?
C66 C67 C68 118.3(4) . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 N2 121.8(4) . . ?
C21 C22 N2 119.4(4) . . ?
O3D C112 N3D 126.1(5) . . ?
O3D C112 H112 123(4) . . ?
N3D C112 H112 111(4) . . ?
C17 C21 C22 120.7(4) . . ?
C17 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
N4 C56 C55 110.6(3) . . ?
N4 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
N1 C9 C10 110.5(3) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C14 C15 C10 119.6(5) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C90 C86 C87 119.9(5) . . ?
C90 C86 H86 120.1 . . ?
C87 C86 H86 120.1 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C58 C54 C55 120.7(5) . . ?
C58 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C85 C88 C89 119.9(5) . . ?
C85 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C73 C72 C71 119.8(4) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
O29 C65 O28 121.9(5) . . ?
O29 C65 C64 120.3(4) . . ?
O28 C65 C64 117.8(5) . . ?
C74 C73 C72 119.6(5) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C55 C57 C60 120.4(6) . . ?
C55 C57 H57 119.8 . . ?
C60 C57 H57 119.8 . . ?
C89 C90 C86 119.2(4) . . ?
C89 C90 H90 120.4 . . ?
C86 C90 H90 120.4 . . ?
C73 C74 C75 120.3(5) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
N2 C24 C25 110.0(3) . . ?
N2 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
N2 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N3D C113 H11A 109.5 . . ?
N3D C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
N3D C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C59 C58 C54 120.7(6) . . ?
C59 C58 H58 119.7 . . ?
C54 C58 H58 119.7 . . ?
C90 C89 C88 121.5(4) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C40 C42 C43 122.3(5) . . ?
C40 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C58 C59 C60 119.0(5) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C40 C41 C45 120.5(5) . . ?
C40 C41 H41 119.7 . . ?
C45 C41 H41 119.7 . . ?
C59 C60 C57 120.7(6) . . ?
C59 C60 H60 119.7 . . ?
C57 C60 H60 119.7 . . ?
C44 C43 C42 119.0(5) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C45 C44 C43 119.1(5) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
N3D C114 H11D 109.5 . . ?
N3D C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
N3D C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C44 C45 C41 121.0(6) . . ?
C44 C45 H45 119.5 . . ?
C41 C45 H45 119.5 . . ?
CU3 O3W H3WA 127.6 . . ?
CU3 O3W H3WB 127.2 . . ?
H3WA O3W H3WB 105.2 . . ?
C109 N7D C92 121.2(5) . . ?
C109 N7D C91 122.0(4) . . ?
C92 N7D C91 116.8(4) . . ?
N7D C91 H91A 109.5 . . ?
N7D C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N7D C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N7D C92 H92A 109.5 . . ?
N7D C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N7D C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 C25 C27 C28 0.0 . . . . ?
C24 C25 C27 C28 -177.3(3) . . . . ?
C25 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C26 0.0 . . . . ?
C29 C30 C26 C25 0.0 . . . . ?
C27 C25 C26 C30 0.0 . . . . ?
C24 C25 C26 C30 177.2(3) . . . . ?
CU7 O22 C76 O21 -1.1(7) 2_656 . . . ?
CU7 O22 C76 C77 178.8(3) 2_656 . . . ?
CU5 O21 C76 O22 -27.5(5) . . . . ?
CU5 O21 C76 C77 152.5(3) . . . . ?
C79 C78 C77 C82 -0.9(6) . . . . ?
C79 C78 C77 C76 175.7(3) . . . . ?
O22 C76 C77 C78 -9.4(5) . . . . ?
O21 C76 C77 C78 170.5(3) . . . . ?
O22 C76 C77 C82 167.2(3) . . . . ?
O21 C76 C77 C82 -12.9(5) . . . . ?
CU8 O5 C5 O4 -2.8(5) . . . . ?
CU8 O5 C5 C4 176.4(3) . . . . ?
C84 N5 C83 C82 12.3(6) . . . . ?
C84 N5 C83 C81 -170.9(4) . . . . ?
CU6 O10 C46 O9 15.1(6) 2_646 . . . ?
CU6 O10 C46 C47 -164.8(3) 2_646 . . . ?
CU8 O9 C46 O10 28.8(5) . . . . ?
CU8 O9 C46 C47 -151.2(3) . . . . ?
CU7 O7 C35 O8 8.4(7) . . . . ?
CU7 O7 C35 C34 -173.2(3) . . . . ?
CU8 O8 C35 O7 -1.8(6) . . . . ?
CU8 O8 C35 C34 179.8(2) . . . . ?
C33 C34 C35 O7 -15.6(5) . . . . ?
C36 C34 C35 O7 165.8(3) . . . . ?
C33 C34 C35 O8 162.9(3) . . . . ?
C36 C34 C35 O8 -15.7(5) . . . . ?
N5 C83 C82 C77 175.4(3) . . . . ?
C81 C83 C82 C77 -1.4(6) . . . . ?
C78 C77 C82 C83 1.1(6) . . . . ?
C76 C77 C82 C83 -175.6(3) . . . . ?
C56 N4 C52 C53 13.8(6) . . . . ?
C56 N4 C52 C51 -167.2(4) . . . . ?
C36 C34 C33 C32 3.4(5) . . . . ?
C35 C34 C33 C32 -175.1(3) . . . . ?
C49 C48 C47 C53 -2.4(6) . . . . ?
C49 C48 C47 C46 176.7(4) . . . . ?
O10 C46 C47 C53 -157.6(4) . . . . ?
O9 C46 C47 C53 22.4(5) . . . . ?
O10 C46 C47 C48 23.3(6) . . . . ?
O9 C46 C47 C48 -156.7(4) . . . . ?
C34 C33 C32 C37 -1.1(5) . . . . ?
C34 C33 C32 C31 177.4(3) . . . . ?
C33 C32 C37 C38 -1.9(6) . . . . ?
C31 C32 C37 C38 179.6(3) . . . . ?
C39 N3 C38 C37 163.8(3) . . . . ?
C39 N3 C38 C36 -19.9(6) . . . . ?
C32 C37 C38 N3 179.0(3) . . . . ?
C32 C37 C38 C36 2.5(5) . . . . ?
C77 C78 C79 C81 1.0(6) . . . . ?
C77 C78 C79 C80 -176.6(4) . . . . ?
C78 C79 C81 C83 -1.4(6) . . . . ?
C80 C79 C81 C83 176.2(4) . . . . ?
N5 C83 C81 C79 -175.3(4) . . . . ?
C82 C83 C81 C79 1.6(6) . . . . ?
C7 C8 C4 C3 0.5(6) . . . . ?
C7 C8 C4 C5 -178.3(3) . . . . ?
O4 C5 C4 C8 -162.4(4) . . . . ?
O5 C5 C4 C8 18.5(6) . . . . ?
O4 C5 C4 C3 18.9(6) . . . . ?
O5 C5 C4 C3 -160.3(4) . . . . ?
CU4 O13 C16 O14 -21.6(6) 1_455 . . . ?
CU4 O13 C16 C17 158.6(3) 1_455 . . . ?
CU2 O14 C16 O13 -22.7(7) . . . . ?
CU2 O14 C16 C17 157.1(3) . . . . ?
CU4 O24 C80 O23 -0.3(6) . . . . ?
CU4 O24 C80 C79 -176.4(3) . . . . ?
C78 C79 C80 O23 -5.5(6) . . . . ?
C81 C79 C80 O23 176.9(4) . . . . ?
C78 C79 C80 O24 170.7(4) . . . . ?
C81 C79 C80 O24 -6.9(6) . . . . ?
C19 C18 C17 C21 2.6(6) . . . . ?
C19 C18 C17 C16 -177.0(4) . . . . ?
O13 C16 C17 C21 -15.2(6) . . . . ?
O14 C16 C17 C21 164.9(4) . . . . ?
O13 C16 C17 C18 164.4(4) . . . . ?
O14 C16 C17 C18 -15.4(6) . . . . ?
N3 C38 C36 C34 -176.5(3) . . . . ?
C37 C38 C36 C34 -0.2(5) . . . . ?
C33 C34 C36 C38 -2.8(5) . . . . ?
C35 C34 C36 C38 175.7(3) . . . . ?
C17 C18 C19 C23 -3.5(6) . . . . ?
C17 C18 C19 C20 176.5(4) . . . . ?
C47 C48 C49 C51 2.6(6) . . . . ?
C47 C48 C49 C50 -177.6(4) . . . . ?
C51 C52 C53 C47 2.1(6) . . . . ?
N4 C52 C53 C47 -178.9(4) . . . . ?
C48 C47 C53 C52 0.0(6) . . . . ?
C46 C47 C53 C52 -179.1(4) . . . . ?
C8 C4 C3 C2 -0.4(6) . . . . ?
C5 C4 C3 C2 178.4(4) . . . . ?
C2 C6 C7 N1 -172.3(4) . . . . ?
C2 C6 C7 C8 2.8(6) . . . . ?
C9 N1 C7 C6 -18.0(6) . . . . ?
C9 N1 C7 C8 167.0(4) . . . . ?
C4 C8 C7 C6 -1.6(6) . . . . ?
C4 C8 C7 N1 173.5(4) . . . . ?
CU2 O11 C50 O12 17.1(6) 2_646 . . . ?
CU2 O11 C50 C49 -163.6(3) 2_646 . . . ?
CU1 O12 C50 O11 3.0(6) 1_655 . . . ?
CU1 O12 C50 C49 -176.3(3) 1_655 . . . ?
C48 C49 C50 O11 -21.8(6) . . . . ?
C51 C49 C50 O11 158.1(4) . . . . ?
C48 C49 C50 O12 157.6(4) . . . . ?
C51 C49 C50 O12 -22.6(6) . . . . ?
CU3 O3 C1 O2 2.3(7) 2_646 . . . ?
CU3 O3 C1 C2 -177.6(3) 2_646 . . . ?
CU1 O2 C1 O3 30.8(6) . . . . ?
CU1 O2 C1 C2 -149.2(3) . . . . ?
C53 C52 C51 C49 -1.9(6) . . . . ?
N4 C52 C51 C49 179.1(4) . . . . ?
C48 C49 C51 C52 -0.4(6) . . . . ?
C50 C49 C51 C52 179.7(4) . . . . ?
C4 C3 C2 C6 1.6(6) . . . . ?
C4 C3 C2 C1 -176.3(4) . . . . ?
C7 C6 C2 C3 -2.8(6) . . . . ?
C7 C6 C2 C1 175.1(4) . . . . ?
O3 C1 C2 C3 9.3(6) . . . . ?
O2 C1 C2 C3 -170.6(4) . . . . ?
O3 C1 C2 C6 -168.6(4) . . . . ?
O2 C1 C2 C6 11.5(6) . . . . ?
CU6 O17 C20 O16 -12.7(6) . . . . ?
CU6 O17 C20 C19 167.6(3) . . . . ?
CU5 O16 C20 O17 -9.3(6) . . . . ?
CU5 O16 C20 C19 170.5(3) . . . . ?
C18 C19 C20 O17 15.1(6) . . . . ?
C23 C19 C20 O17 -164.9(4) . . . . ?
C18 C19 C20 O16 -164.6(4) . . . . ?
C23 C19 C20 O16 15.4(6) . . . . ?
C38 N3 C39 C40 -73.6(5) . . . . ?
C41 C40 C39 N3 124.9(5) . . . . ?
C42 C40 C39 N3 -56.6(6) . . . . ?
C68 C62 C63 C64 -2.4(6) . . . . ?
C61 C62 C63 C64 175.2(3) . . . . ?
C88 C85 C87 C86 0.5(6) . . . . ?
C84 C85 C87 C86 -177.0(4) . . . . ?
C18 C19 C23 C22 1.6(7) . . . . ?
C20 C19 C23 C22 -178.4(4) . . . . ?
CU3 O27 C61 O26 12.3(7) . . . . ?
CU3 O27 C61 C62 -168.5(3) . . . . ?
CU4 O26 C61 O27 -6.6(6) . . . . ?
CU4 O26 C61 C62 174.2(2) . . . . ?
C63 C62 C61 O27 23.6(5) . . . . ?
C68 C62 C61 O27 -158.7(4) . . . . ?
C63 C62 C61 O26 -157.1(4) . . . . ?
C68 C62 C61 O26 20.6(5) . . . . ?
C83 N5 C84 C85 178.3(3) . . . . ?
C87 C85 C84 N5 81.9(5) . . . . ?
C88 C85 C84 N5 -95.6(5) . . . . ?
C63 C62 C68 C67 0.3(6) . . . . ?
C61 C62 C68 C67 -177.3(3) . . . . ?
C67 N6 C69 C70 72.4(5) . . . . ?
C75 C70 C69 N6 -147.4(4) . . . . ?
C71 C70 C69 N6 36.2(6) . . . . ?
C62 C63 C64 C66 2.0(6) . . . . ?
C62 C63 C64 C65 -178.0(4) . . . . ?
C67 C66 C64 C63 0.5(6) . . . . ?
C67 C66 C64 C65 -179.6(4) . . . . ?
CU6 O19 C31 O20 4.9(4) . . . . ?
CU6 O19 C31 C32 -174.5(3) . . . . ?
C33 C32 C31 O20 -165.3(4) . . . . ?
C37 C32 C31 O20 13.2(6) . . . . ?
C33 C32 C31 O19 14.1(5) . . . . ?
C37 C32 C31 O19 -167.4(3) . . . . ?
C71 C70 C75 C74 2.0(6) . . . . ?
C69 C70 C75 C74 -174.5(4) . . . . ?
CU7 O7D C109 H109 23(4) . . . . ?
CU7 O7D C109 N7D -158.2(4) . . . . ?
C75 C70 C71 C72 -1.4(6) . . . . ?
C69 C70 C71 C72 175.0(4) . . . . ?
C69 N6 C67 C66 -176.0(4) . . . . ?
C69 N6 C67 C68 6.4(6) . . . . ?
C64 C66 C67 N6 179.8(4) . . . . ?
C64 C66 C67 C68 -2.5(6) . . . . ?
C62 C68 C67 N6 179.8(4) . . . . ?
C62 C68 C67 C66 2.1(6) . . . . ?
C19 C23 C22 C21 1.3(7) . . . . ?
C19 C23 C22 N2 179.2(4) . . . . ?
C24 N2 C22 C23 3.9(7) . . . . ?
C24 N2 C22 C21 -178.2(5) . . . . ?
CU3 O3D C112 N3D -179.6(4) . . . . ?
C114 N3D C112 O3D 0.0(9) . . . . ?
C113 N3D C112 O3D 179.2(5) . . . . ?
C18 C17 C21 C22 0.2(7) . . . . ?
C16 C17 C21 C22 179.9(4) . . . . ?
C23 C22 C21 C17 -2.2(7) . . . . ?
N2 C22 C21 C17 179.8(4) . . . . ?
C52 N4 C56 C55 -179.8(4) . . . . ?
C57 C55 C56 N4 -115.2(5) . . . . ?
C54 C55 C56 N4 68.2(5) . . . . ?
C7 N1 C9 C10 174.0(3) . . . . ?
C11 C10 C9 N1 -81.7(5) . . . . ?
C15 C10 C9 N1 97.9(5) . . . . ?
C11 C10 C15 C14 1.1(7) . . . . ?
C9 C10 C15 C14 -178.4(4) . . . . ?
C85 C87 C86 C90 -0.5(7) . . . . ?
C15 C10 C11 C12 -1.4(7) . . . . ?
C9 C10 C11 C12 178.2(4) . . . . ?
C57 C55 C54 C58 0.4(7) . . . . ?
C56 C55 C54 C58 177.1(4) . . . . ?
C87 C85 C88 C89 -0.3(7) . . . . ?
C84 C85 C88 C89 177.3(4) . . . . ?
C70 C71 C72 C73 -0.7(7) . . . . ?
CU2 O28 C65 O29 -0.9(5) 2_646 . . . ?
CU2 O28 C65 C64 178.7(3) 2_646 . . . ?
C63 C64 C65 O29 171.3(4) . . . . ?
C66 C64 C65 O29 -8.6(6) . . . . ?
C63 C64 C65 O28 -8.4(6) . . . . ?
C66 C64 C65 O28 171.7(4) . . . . ?
C71 C72 C73 C74 2.3(7) . . . . ?
C54 C55 C57 C60 1.0(7) . . . . ?
C56 C55 C57 C60 -175.6(4) . . . . ?
C87 C86 C90 C89 0.2(7) . . . . ?
C72 C73 C74 C75 -1.8(7) . . . . ?
C70 C75 C74 C73 -0.4(7) . . . . ?
C22 N2 C24 C25 -175.9(4) . . . . ?
C27 C25 C24 N2 89.0(4) . . . . ?
C26 C25 C24 N2 -88.2(4) . . . . ?
C10 C15 C14 C13 0.2(7) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C15 C14 C13 C12 -1.3(7) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
C55 C54 C58 C59 -1.5(8) . . . . ?
C86 C90 C89 C88 0.0(8) . . . . ?
C85 C88 C89 C90 0.0(8) . . . . ?
C41 C40 C42 C43 -2.4(9) . . . . ?
C39 C40 C42 C43 179.1(5) . . . . ?
C54 C58 C59 C60 1.1(8) . . . . ?
C42 C40 C41 C45 0.5(9) . . . . ?
C39 C40 C41 C45 179.1(6) . . . . ?
C58 C59 C60 C57 0.4(9) . . . . ?
C55 C57 C60 C59 -1.4(8) . . . . ?
C40 C42 C43 C44 3.7(10) . . . . ?
C42 C43 C44 C45 -3.1(11) . . . . ?
C43 C44 C45 C41 1.4(13) . . . . ?
C40 C41 C45 C44 0.0(12) . . . . ?
H109 C109 N7D C92 -179(4) . . . . ?
O7D C109 N7D C92 1.7(8) . . . . ?
H109 C109 N7D C91 0(4) . . . . ?
O7D C109 N7D C91 -178.6(4) . . . . ?

_refine_diff_density_max         1.370
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.087

