# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Cu12L3
_database_code_depnum_ccdc_archive 'CCDC 2225573'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_Cu12L3              
; 
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02058 Ang. 
RESPONSE: There are disordered solvent molecules in the structure.
;
_vrf_PLAT910_Cu12L3              
; 
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         27 Note.
RESPONSE: Beamstop Theta(min) limit set too high, large unit-cell etc. 
A possible technical solution on CCD based equipment involves the collection 
of additional images with the detector at a larger distance from the crystal with the beamstop setting changed accordingly. Alternatively, a large number of low-order reflections 
might have been 'Omitted' from the (final) least-squares refinement.
;
# end Validation Reply Form
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C156 H162 Cl3 Cu12 Na2 O32 P6 S12, 9[C3H7O]'
_chemical_formula_sum            'C183 H225 Cl3 Cu12 Na2 O41 P6 S12'
_chemical_formula_weight         4565.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 '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'
Na Na 0.1104 0.0938 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.190(3)
_cell_length_b                   25.858(6)
_cell_length_c                   28.437(6)
_cell_angle_alpha                66.779(6)
_cell_angle_beta                 89.744(5)
_cell_angle_gamma                77.581(6)
_cell_volume                     11299(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      50.13
_cell_measurement_theta_min      4.42
_shelx_estimated_absorpt_T_max   0.212
_shelx_estimated_absorpt_T_min   0.117
_exptl_absorpt_coefficient_mu    7.506
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.4015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1645 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.5353.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4708
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.1725
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            70690
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        51.438
_diffrn_reflns_theta_max         51.438
_diffrn_reflns_theta_min         4.150
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16578
_reflns_number_total             36208
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1979
_refine_ls_number_reflns         36208
_refine_ls_number_restraints     592
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.1116
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1955P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3018
_refine_ls_wR_factor_ref         0.3459
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C62-C124
 1.55 with sigma of 0.01
 H03E-H58C
 2 with sigma of 0.01
 H11R-H18
 2 with sigma of 0.01
 C111-C58
 2.5 with sigma of 0.01
 C55-C58
 1.55 with sigma of 0.01
 C55-C111
 1.55 with sigma of 0.01
 C124-C73
 1.55 with sigma of 0.01
 C61-C59
 2.2 with sigma of 0.01
 C58-C111
 2.2 with sigma of 0.01
 C80-C100
 1.45 with sigma of 0.01
 H28-H79C
 2 with sigma of 0.01
 H11M-H11P
 2 with sigma of 0.01
 C76-C24
 1.5 with sigma of 0.01
 C76-C75
 1.5 with sigma of 0.01
 C76-C125
 1.5 with sigma of 0.01
 P0K-O2 \\sim P0K-O2A
 with sigma of 0.04
 Cu6-O2 \\sim Cu6-O2A
 with sigma of 0.04
 Na2-O2 \\sim Na2-O2A
 with sigma of 0.04
3. Rigid bond restraints
 C84, C85, C86, C98, C57, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C59, C61, C62, C124
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C24, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C55, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C04G, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C112, C108
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 P0K, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C56, C55
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C52, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C04G, C05H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C02O, C026
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C55, C81
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C88, C89
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C27, C100
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C76, C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C76, C113
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C76, C125
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C55 \\sim C111 \\sim C56 \\sim C58: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Cu8 \\sim Cl3: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C41 \\sim C109 \\sim C110 \\sim C119 \\sim C5 \\sim C6: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C124 \\sim C61 \\sim C62 \\sim C59: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C108 \\sim C115 \\sim C112 \\sim C114: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C120 \\sim C121 \\sim C122 \\sim C123: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01 within 2A
C65 \\sim C68 \\sim C67 \\sim C66: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C76 \\sim C75 \\sim C125 \\sim C113: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O2) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C76) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq,
Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C102)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C100) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C75) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O2(0.5) O2A(0.5)
6.a Riding coordinates:
 C51(H51A,H51B,H51C), C48(H48A,H48B,H48C), C115(H11A,H11B,H11C), C112(H11D,
 H11E,H11F), C53(H53A,H53B,H53C), C78(H78A,H78B,H78C), C59(H59A,H59B,H59C),
 C120(H12A,H12B,H12C), C121(H12D,H12E,H12F), C66(H66A,H66B,H66C), C118(H11P,
 H11Q,H11R), C113(H11S,H11T,H11U), C75(H75A,H75B,H75C), C125(H12J,H12K,H12L)
6.b Aromatic/amide H refined with riding coordinates:
 C97(H97), C02A(H02A), C02F(H02F), C14(H14), C40(H40), C02R(H02R), C28(H28),
 C02X(H02X), C72(H72), C7(H7), C103(H103), C03D(H03D), C03E(H03E), C26(H26),
 C03G(H03G), C23(H23), C74(H74), C19(H19), C34(H34), C105(H105), C69(H69),
 C109(H109), C110(H110), C119(H119), C5(H5), C6(H6), C83(H83), C85(H85),
 C86(H86), C98(H98), C57(H57), C60(H60), C45(H45), C028(H028), C29(H29),
 C106(H106), C102(H102), C101(H101), C54(H54), C37(H37), C034(H034), C18(H18),
 C10(H10), C33(H33), C82(H82), C87(H87), C96(H96), C89(H89), C88(H88), C91(H91),
  C92(H92), C93(H93), C94(H94), C95(H95)
6.c Fitted hexagon refined as free rotating group:
 C109(C110,C119,C5,C6,C41), C84(C85,C86,C98,C57,C60), C29(C104,C106,C102,C101,
 C54), C107(C82,C87,C96,C89,C88), C90(C91,C92,C93,C94,C95)
6.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C05H(H05A,H05B,
 H05C), C114(H11G,H11H,H11I), C68(H68A,H68B,H68C), C56(H56A,H56B,H56C),
 C111(H11J,H11K,H11L), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C122(H12G,H12H,H12I), C117(H11M,H11N,H11O), C052(H05D,H05E,H05F),
 C99(H99A,H99B,H99C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C4(H4A,H4B,H4C),
  C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C67(H67A,H67B,H67C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cu12 Cu 0.62164(9) 0.25318(7) 0.20010(6) 0.0704(4) Uani 1 1 d . . . . .
Cu7 Cu 0.79141(8) 0.41341(7) 0.16851(6) 0.0719(5) Uani 1 1 d . . . . .
Cu9 Cu 0.78852(9) 0.29513(7) 0.16772(6) 0.0726(5) Uani 1 1 d . . . . .
Cu1 Cu 0.53894(8) 0.30255(6) 0.36870(5) 0.0633(4) Uani 1 1 d . . . . .
Cu8 Cu 0.89326(8) 0.40337(6) 0.27076(6) 0.0671(4) Uani 1 1 d . . . . .
Cu3 Cu 0.80848(8) 0.23140(6) 0.43963(5) 0.0660(4) Uani 1 1 d . . . . .
Cu2 Cu 0.67611(8) 0.18315(7) 0.39795(6) 0.0679(4) Uani 1 1 d . . . . .
Cu4 Cu 0.67544(8) 0.35457(6) 0.39930(6) 0.0700(5) Uani 1 1 d . . . . .
Cu5 Cu 0.72284(8) 0.44909(7) 0.30515(6) 0.0719(5) Uani 1 1 d . . . . .
Cu10 Cu 0.89756(8) 0.19065(6) 0.26464(6) 0.0685(4) Uani 1 1 d . . . . .
Cu11 Cu 0.72717(8) 0.15836(7) 0.30385(6) 0.0697(4) Uani 1 1 d . . . . .
Cu6 Cu 0.62260(8) 0.47248(6) 0.19769(6) 0.0703(5) Uani 1 1 d D . . . .
Cl1 Cl 0.74574(19) 0.26045(15) 0.25801(13) 0.1080(11) Uani 1 1 d . . . . .
Cl2 Cl 0.6997(2) 0.28620(16) 0.35507(13) 0.1083(11) Uani 1 1 d . . . . .
Cl3 Cl 0.7447(2) 0.38196(18) 0.25996(15) 0.1207(13) Uani 1 1 d . . . . .
S10 S 0.85270(14) 0.18414(11) 0.53711(10) 0.0640(7) Uani 1 1 d . . . . .
S11 S 0.41377(13) 0.29649(11) 0.41903(10) 0.0622(7) Uani 1 1 d . . . . .
S7 S 0.55886(14) 0.57913(12) 0.14056(10) 0.0693(7) Uani 1 1 d . . . . .
S12 S 0.63897(15) 0.09089(11) 0.46696(11) 0.0682(7) Uani 1 1 d . . . . .
S6 S 0.99897(14) 0.46398(12) 0.25557(11) 0.0728(8) Uani 1 1 d . . . . .
S9 S 0.63841(15) 0.39700(11) 0.46790(11) 0.0722(8) Uani 1 1 d . . . . .
S8 S 0.71438(16) 0.53925(13) 0.32592(11) 0.0765(8) Uani 1 1 d . . . . .
S1 S 1.00058(16) 0.11327(12) 0.24839(12) 0.0788(8) Uani 1 1 d . . . . .
S5 S 0.83782(17) 0.47718(13) 0.08081(11) 0.0776(8) Uani 1 1 d . . . . .
S2 S 0.72022(17) 0.05156(12) 0.32358(11) 0.0779(8) Uani 1 1 d . . . . .
S3 S 0.55802(17) 0.21786(14) 0.14034(11) 0.0801(8) Uani 1 1 d . . . . .
S4 S 0.83101(18) 0.29849(14) 0.07826(11) 0.0834(9) Uani 1 1 d . . . . .
P00J P 0.86146(14) 0.34990(12) 0.38804(10) 0.0675(8) Uani 1 1 d . . . . .
P0K P 0.54505(15) 0.43188(12) 0.30248(11) 0.0680(8) Uani 1 1 d D U . . .
P00M P 0.54489(15) 0.22727(13) 0.30414(11) 0.0669(8) Uani 1 1 d . . . . .
P00N P 0.94175(15) 0.31080(13) 0.22409(12) 0.0704(8) Uani 1 1 d . . . . .
P00S P 0.86570(15) 0.14952(13) 0.38284(11) 0.0711(8) Uani 1 1 d . . . . .
P00U P 0.62187(17) 0.38692(14) 0.14414(12) 0.0789(9) Uani 1 1 d . . . . .
Na1 Na 0.9504(3) 0.2525(2) 0.34774(19) 0.0980(15) Uani 1 1 d . . . . .
Na2 Na 0.5089(3) 0.3641(2) 0.2324(2) 0.1022(16) Uani 1 1 d D . . . .
O1 O 1.0784(8) 0.2408(8) 0.3763(7) 0.265(10) Uani 1 1 d . . . . .
O01A O 0.8629(4) 0.3351(3) 0.1863(3) 0.0669(18) Uani 1 1 d . . . . .
O01B O 0.7165(4) 0.3725(3) 0.1514(3) 0.0708(19) Uani 1 1 d . . . . .
O01C O 0.7752(4) 0.1551(3) 0.3693(2) 0.0712(19) Uani 1 1 d . . . . .
O01D O 0.6290(4) 0.1888(3) 0.3311(3) 0.0711(19) Uani 1 1 d . . . . .
O01E O 0.7021(4) 0.2642(3) 0.1492(3) 0.073(2) Uani 1 1 d . . . . .
O01F O 0.6722(4) 0.1708(3) 0.2372(2) 0.0645(18) Uani 1 1 d . . . . .
O01G O 0.9370(4) 0.3305(3) 0.2668(3) 0.083(2) Uani 1 1 d . . . . .
O01H O 0.7117(4) 0.4861(3) 0.1533(3) 0.076(2) Uani 1 1 d . . . . .
O01I O 0.5241(4) 0.2815(3) 0.3114(2) 0.0737(19) Uani 1 1 d . . . . .
O01J O 0.8650(4) 0.2181(3) 0.1902(3) 0.0710(19) Uani 1 1 d . . . . .
O01K O 0.9662(4) 0.2454(3) 0.2459(3) 0.083(2) Uani 1 1 d . . . . .
O01L O 0.5389(4) 0.2389(4) 0.2476(3) 0.081(2) Uani 1 1 d . . . . .
O01M O 0.9084(4) 0.1793(3) 0.3371(2) 0.0719(19) Uani 1 1 d . . . . .
O01N O 0.8768(4) 0.1743(3) 0.4226(3) 0.077(2) Uani 1 1 d . . . . .
O01O O 0.5871(4) 0.3359(3) 0.1767(3) 0.080(2) Uani 1 1 d . . . . .
O01P O 0.5005(4) 0.3860(3) 0.3241(3) 0.094(3) Uani 1 1 d . . . . .
O01Q O 0.9152(4) 0.3700(3) 0.3468(3) 0.090(3) Uani 1 1 d . . . . .
O01R O 0.8729(4) 0.2859(3) 0.4060(4) 0.108(3) Uani 1 1 d . . . . .
O01S O 0.5855(4) 0.4381(3) 0.1567(3) 0.097(3) Uani 1 1 d . . . . .
O2 O 0.5384(9) 0.4559(7) 0.2472(5) 0.082(5) Uani 0.5 1 d D U P A 1
O7 O 0.3770(10) 0.4044(9) 0.2133(7) 0.261(8) Uani 1 1 d . U . . .
O010 O 0.7716(3) 0.3839(3) 0.3696(2) 0.069(2) Uani 1 1 d . . . . .
O011 O 0.8327(4) 0.1319(3) 0.2830(3) 0.0695(19) Uani 1 1 d . . . . .
O012 O 0.5756(3) 0.3261(3) 0.4204(2) 0.0628(17) Uani 1 1 d . . . . .
O013 O 0.5728(3) 0.2198(3) 0.4144(2) 0.0616(18) Uani 1 1 d . . . . .
O014 O 0.8242(4) 0.4704(3) 0.2779(2) 0.0649(18) Uani 1 1 d . . . . .
O015 O 0.7403(3) 0.2902(3) 0.4582(3) 0.0630(17) Uani 1 1 d . . . . .
O016 O 0.6616(3) 0.5071(3) 0.2407(2) 0.0641(18) Uani 1 1 d . . . . .
O017 O 0.8736(4) 0.4408(3) 0.1953(2) 0.0659(18) Uani 1 1 d . . . . .
O018 O 0.7326(4) 0.1799(3) 0.4602(2) 0.0655(18) Uani 1 1 d . . . . .
O019 O 0.6248(3) 0.4212(3) 0.3344(2) 0.071(2) Uani 1 1 d . . . . .
C01T C 0.8608(6) 0.0801(5) 0.2835(4) 0.065(3) Uani 1 1 d . . . . .
C01U C 0.5258(5) 0.1918(4) 0.4474(4) 0.055(2) Uani 1 1 d . . . . .
C01V C 0.4515(5) 0.2204(4) 0.4578(4) 0.059(3) Uani 1 1 d . . . . .
C21 C 0.8555(6) 0.5083(5) 0.2881(4) 0.067(3) Uani 1 1 d . . . . .
C30 C 0.5237(5) 0.3450(4) 0.4496(4) 0.054(2) Uani 1 1 d . . . . .
C01Y C 0.6382(6) 0.5643(5) 0.2301(4) 0.064(3) Uani 1 1 d . . . . .
C31 C 0.4471(6) 0.3320(4) 0.4543(4) 0.061(3) Uani 1 1 d . . . . .
C97 C 0.4038(8) 0.2120(7) 0.3453(5) 0.111(4) Uani 1 1 d . U . . .
H97 H 0.389645 0.252970 0.333738 0.133 Uiso 1 1 calc R U . . .
C02A C 0.4026(6) 0.1913(4) 0.4898(4) 0.061(3) Uani 1 1 d . . . . .
H02A H 0.352776 0.212623 0.494114 0.074 Uiso 1 1 calc R U . . .
C44 C 0.7012(6) 0.0920(4) 0.5170(4) 0.068(3) Uani 1 1 d . . . . .
C15 C 0.9111(6) 0.4965(4) 0.1109(4) 0.065(3) Uani 1 1 d . . . . .
C32 C 0.6992(6) 0.3345(4) 0.5197(5) 0.069(3) Uani 1 1 d . . . . .
C35 C 0.7421(5) 0.2884(4) 0.5066(4) 0.065(3) Uani 1 1 d . . . . .
C02F C 0.8476(8) -0.0180(5) 0.3022(5) 0.084(3) Uani 1 1 d . . . . .
H02F H 0.815523 -0.045609 0.313303 0.100 Uiso 1 1 calc R U . . .
C14 C 0.9587(6) 0.5305(5) 0.0827(4) 0.083(4) Uani 1 1 d . . . . .
H14 H 0.951984 0.544028 0.046403 0.100 Uiso 1 1 calc R U . . .
C40 C 0.7942(5) 0.0925(4) 0.5985(4) 0.070(3) Uani 1 1 d . . . . .
H40 H 0.825178 0.094339 0.625160 0.084 Uiso 1 1 calc R U . . .
C12 C 0.6967(6) 0.2545(5) 0.1074(4) 0.072(3) Uani 1 1 d . . . . .
C70 C 0.6428(6) 0.1300(5) 0.2297(4) 0.073(3) Uani 1 1 d . . . . .
C20 C 0.9357(6) 0.5133(5) 0.2758(4) 0.079(3) Uani 1 1 d . . . . .
C43 C 0.7910(6) 0.1332(4) 0.5473(4) 0.072(3) Uani 1 1 d . . . . .
C17 C 0.9777(6) 0.4946(4) 0.1875(4) 0.067(3) Uani 1 1 d . . . . .
C02N C 0.5919(6) 0.6040(5) 0.1849(4) 0.067(3) Uani 1 1 d . . . . .
C02O C 0.6397(6) 0.5816(5) 0.0996(4) 0.068(3) Uani 1 1 d . U . . .
C02P C 0.9203(8) -0.0327(5) 0.2862(5) 0.086(4) Uani 1 1 d . . . . .
C22 C 0.8139(7) 0.5444(5) 0.3095(4) 0.075(3) Uani 1 1 d . . . . .
C02R C 0.7482(6) 0.5886(5) 0.0277(4) 0.084(4) Uani 1 1 d . . . . .
H02R H 0.786990 0.589879 0.003629 0.101 Uiso 1 1 calc R U . . .
C11 C 0.7505(7) 0.2698(5) 0.0687(4) 0.077(3) Uani 1 1 d . . . . .
C02T C 0.8192(7) 0.0350(5) 0.3028(4) 0.079(3) Uani 1 1 d . . . . .
C28 C 0.3932(6) 0.3515(5) 0.4834(5) 0.075(3) Uani 1 1 d . . . . .
H28 H 0.341303 0.343924 0.485298 0.090 Uiso 1 1 calc DR U . . .
C39 C 0.7520(6) 0.0500(5) 0.6093(5) 0.080(3) Uani 1 1 d . . . . .
C02W C 0.4221(6) 0.1308(5) 0.5170(4) 0.065(3) Uani 1 1 d . . . . .
C02X C 0.6322(7) 0.6446(6) 0.2555(5) 0.085(3) Uani 1 1 d . . . . .
H02X H 0.644074 0.658290 0.280497 0.103 Uiso 1 1 calc R U . . .
C72 C 0.6313(8) 0.0282(6) 0.2582(5) 0.096(4) Uani 1 1 d . . . . .
H72 H 0.643807 -0.010593 0.283144 0.116 Uiso 1 1 calc R U . . .
C7 C 0.6287(7) 0.2242(5) 0.0523(5) 0.085(4) Uani 1 1 d . . . . .
H7 H 0.586929 0.207355 0.047628 0.103 Uiso 1 1 calc R U . . .
C103 C 0.3752(11) 0.1189(9) 0.3875(7) 0.139(6) Uani 1 1 d . U . . .
H103 H 0.341566 0.095038 0.407063 0.167 Uiso 1 1 calc R U . . .
C13 C 1.0170(6) 0.5467(5) 0.1042(5) 0.081(3) Uani 1 1 d . . . . .
C63 C 0.5942(7) 0.1436(5) 0.1850(5) 0.086(4) Uani 1 1 d . . . . .
C03D C 0.5695(8) 0.6608(6) 0.1742(5) 0.089(4) Uani 1 1 d . . . . .
H03D H 0.540103 0.686165 0.142271 0.107 Uiso 1 1 calc R U . . .
C03E C 0.9589(8) 0.2173(6) 0.0753(5) 0.094(4) Uani 1 1 d . . . . .
H03E H 0.952639 0.241207 0.039616 0.113 Uiso 1 1 calc DR U . . .
C26 C 0.4889(7) 0.3972(5) 0.5039(5) 0.089(4) Uani 1 1 d . . . . .
H26 H 0.502937 0.420969 0.519228 0.107 Uiso 1 1 calc R U . . .
C03G C 0.6326(6) 0.6323(5) 0.0534(4) 0.079(3) Uani 1 1 d . . . . .
H03G H 0.588111 0.663830 0.047216 0.094 Uiso 1 1 calc R U . . .
C03J C 0.5873(8) 0.6830(5) 0.2076(6) 0.103(5) Uani 1 1 d . . . . .
C03K C 0.9784(7) 0.1522(5) 0.1801(5) 0.083(3) Uani 1 1 d . . . . .
C52 C 0.3697(7) 0.0974(5) 0.5547(5) 0.091(4) Uani 1 1 d . U . . .
C03O C 0.9135(7) 0.2021(4) 0.1604(5) 0.075(3) Uani 1 1 d . . . . .
C46 C 0.7502(8) 0.0046(6) 0.6627(4) 0.096(4) Uani 1 1 d . . . . .
C23 C 0.8465(7) 0.5828(6) 0.3202(6) 0.107(5) Uani 1 1 d . U . . .
H23 H 0.815276 0.604613 0.336735 0.129 Uiso 1 1 calc R U . . .
C74 C 0.5640(8) 0.1028(6) 0.1768(5) 0.098(4) Uani 1 1 d . . . . .
H74 H 0.529665 0.113910 0.146666 0.118 Uiso 1 1 calc R U . . .
C9 C 0.6798(7) 0.2387(6) 0.0135(5) 0.084(3) Uani 1 1 d . . . . .
C19 C 0.9661(7) 0.5536(6) 0.2881(6) 0.113(5) Uani 1 1 d . . . . .
H19 H 1.020131 0.555331 0.282304 0.136 Uiso 1 1 calc R U . . .
C73 C 0.5829(8) 0.0443(5) 0.2123(5) 0.093(4) Uani 1 1 d D . . . .
C03X C 0.6868(7) 0.6374(6) 0.0178(5) 0.099(4) Uani 1 1 d . . . . .
C47 C 0.7987(10) 0.0132(6) 0.7024(5) 0.129(6) Uani 1 1 d . . . . .
H47A H 0.854400 0.010188 0.694067 0.194 Uiso 1 1 calc R U . . .
H47B H 0.796308 -0.016642 0.736490 0.194 Uiso 1 1 calc R U . . .
H47C H 0.776568 0.051490 0.702188 0.194 Uiso 1 1 calc R U . . .
C03Z C 0.9092(7) 0.2336(4) 0.1064(5) 0.076(3) Uani 1 1 d . . . . .
C34 C 0.4435(11) 0.0914(8) 0.3776(7) 0.144(6) Uani 1 1 d . U . . .
H34 H 0.455605 0.050665 0.388053 0.173 Uiso 1 1 calc R U . . .
C50 C 0.4013(11) 0.0775(8) 0.6070(5) 0.163(8) Uani 1 1 d . . . . .
H50A H 0.409632 0.110374 0.613678 0.245 Uiso 1 1 calc R U . . .
H50B H 0.452376 0.049301 0.612940 0.245 Uiso 1 1 calc R U . . .
H50C H 0.363439 0.059202 0.630000 0.245 Uiso 1 1 calc R U . . .
C49 C 0.7921(9) -0.0599(6) 0.6634(6) 0.127(6) Uani 1 1 d . . . . .
H49A H 0.756880 -0.070004 0.642992 0.190 Uiso 1 1 calc R U . . .
H49B H 0.800272 -0.089022 0.698886 0.190 Uiso 1 1 calc R U . . .
H49C H 0.843701 -0.058881 0.648764 0.190 Uiso 1 1 calc R U . . .
C04G C 0.6823(8) 0.6944(6) -0.0273(6) 0.122(5) Uani 1 1 d . U . . .
C51 C 0.3566(10) 0.0483(7) 0.5381(6) 0.137(6) Uani 1 1 d . . . . .
H51A H 0.331550 0.065143 0.502785 0.205 Uiso 1 1 d R U . . .
H51B H 0.321350 0.027293 0.561525 0.205 Uiso 1 1 d R U . . .
H51C H 0.407870 0.021583 0.540425 0.205 Uiso 1 1 d R U . . .
C123 C 0.5610(13) 0.7514(8) 0.1976(9) 0.162(5) Uani 1 1 d . U . . .
C48 C 0.6706(8) -0.0003(7) 0.6767(5) 0.138(6) Uani 1 1 d . . . . .
H48A H 0.643880 0.035653 0.679537 0.207 Uiso 1 1 d R U . . .
H48B H 0.672179 -0.033087 0.709627 0.207 Uiso 1 1 d R U . . .
H48C H 0.641100 -0.005377 0.649967 0.207 Uiso 1 1 d R U . . .
C115 C 0.8949(10) -0.1148(8) 0.2700(8) 0.161(6) Uani 1 1 d . U . . .
H11A H 0.849034 -0.115709 0.290662 0.242 Uiso 1 1 d R U . . .
H11B H 0.917264 -0.153659 0.271422 0.242 Uiso 1 1 d R U . . .
H11C H 0.877624 -0.087929 0.234302 0.242 Uiso 1 1 d R U . . .
C105 C 0.4971(8) 0.1239(6) 0.3513(6) 0.108(4) Uani 1 1 d . U . . .
H105 H 0.546527 0.105748 0.343434 0.129 Uiso 1 1 calc R U . . .
C112 C 1.0264(11) -0.0971(7) 0.2594(8) 0.164(6) Uani 1 1 d . U . . .
H11D H 1.007166 -0.079707 0.222871 0.246 Uiso 1 1 d R U . . .
H11E H 1.054636 -0.137527 0.269031 0.246 Uiso 1 1 d R U . . .
H11F H 1.062876 -0.075697 0.265651 0.246 Uiso 1 1 d R U . . .
C53 C 0.2894(10) 0.1349(7) 0.5525(8) 0.187(10) Uani 1 1 d . U . . .
H53A H 0.292287 0.157136 0.573221 0.280 Uiso 1 1 d R U . . .
H53B H 0.250457 0.111076 0.565541 0.280 Uiso 1 1 d R U . . .
H53C H 0.272747 0.161486 0.516651 0.280 Uiso 1 1 d R U . . .
C05H C 0.6605(12) 0.6783(9) -0.0776(7) 0.187(9) Uani 1 1 d . U . . .
H05A H 0.694144 0.640631 -0.073092 0.281 Uiso 1 1 calc R U . . .
H05B H 0.670795 0.708139 -0.109689 0.281 Uiso 1 1 calc R U . . .
H05C H 0.604058 0.676970 -0.079007 0.281 Uiso 1 1 calc R U . . .
C114 C 0.9795(11) -0.1352(7) 0.3454(8) 0.170(7) Uani 1 1 d . U . . .
H11G H 1.013407 -0.119672 0.361559 0.255 Uiso 1 1 calc R U . . .
H11H H 1.009232 -0.172697 0.346735 0.255 Uiso 1 1 calc R U . . .
H11I H 0.931491 -0.140161 0.363787 0.255 Uiso 1 1 calc R U . . .
C68 C 0.8366(10) 0.2520(9) 0.6906(6) 0.172(7) Uani 1 1 d . U . . .
H68A H 0.841654 0.211406 0.696408 0.259 Uiso 1 1 calc R U . . .
H68B H 0.840143 0.255107 0.723735 0.259 Uiso 1 1 calc R U . . .
H68C H 0.879716 0.266387 0.670581 0.259 Uiso 1 1 calc R U . . .
C69 C 0.3482(10) 0.1744(8) 0.3739(7) 0.131(5) Uani 1 1 d . U . . .
H69 H 0.296944 0.190246 0.381550 0.157 Uiso 1 1 calc R U . . .
C109 C 0.5342(6) 0.3901(5) 0.0607(4) 0.147(4) Uani 1 1 d G U . . .
H109 H 0.499247 0.373358 0.085130 0.177 Uiso 1 1 calc R U . . .
C110 C 0.5176(6) 0.4024(5) 0.0091(5) 0.171(5) Uani 1 1 d G U . . .
H110 H 0.471335 0.394050 -0.001730 0.205 Uiso 1 1 calc R U . . .
C119 C 0.5687(8) 0.4269(6) -0.0267(3) 0.173(5) Uani 1 1 d G U . . .
H119 H 0.557408 0.435314 -0.061948 0.208 Uiso 1 1 calc R U . . .
C5 C 0.6364(7) 0.4391(5) -0.0109(4) 0.160(5) Uani 1 1 d G U . . .
H5 H 0.671394 0.455886 -0.035306 0.192 Uiso 1 1 calc R U . . .
C6 C 0.6530(5) 0.4268(5) 0.0407(4) 0.135(4) Uani 1 1 d G U . . .
H6 H 0.699308 0.435195 0.051553 0.162 Uiso 1 1 calc R U . . .
C41 C 0.6019(7) 0.4023(5) 0.0765(3) 0.118(4) Uani 1 1 d G U . . .
C56 C 1.1056(15) 0.0826(10) 0.0808(9) 0.227(8) Uani 1 1 d . U . . .
H56A H 1.126744 0.072707 0.052606 0.340 Uiso 1 1 calc R U . . .
H56B H 1.058754 0.066392 0.091789 0.340 Uiso 1 1 calc R U . . .
H56C H 1.146801 0.066474 0.109761 0.340 Uiso 1 1 calc R U . . .
C111 C 1.1310(12) 0.1902(10) 0.0360(9) 0.226(9) Uani 1 1 d D U . . .
H11J H 1.166368 0.193053 0.061333 0.338 Uiso 1 1 calc R U . . .
H11K H 1.094305 0.227941 0.017254 0.338 Uiso 1 1 calc R U . . .
H11L H 1.163084 0.178546 0.011725 0.338 Uiso 1 1 calc R U . . .
C77 C 0.6130(10) 0.7403(7) -0.0302(7) 0.165(7) Uani 1 1 d . U . . .
H77A H 0.565600 0.724189 -0.021861 0.248 Uiso 1 1 calc R U . . .
H77B H 0.603916 0.770780 -0.065054 0.248 Uiso 1 1 calc R U . . .
H77C H 0.623252 0.756580 -0.005665 0.248 Uiso 1 1 calc R U . . .
C78 C 0.3887(14) 0.3672(11) 0.6020(9) 0.228(11) Uani 1 1 d . U . . .
H78A H 0.379015 0.329669 0.606063 0.342 Uiso 1 1 d R U . . .
H78B H 0.358515 0.380559 0.625953 0.342 Uiso 1 1 d R U . . .
H78C H 0.445895 0.363029 0.609183 0.342 Uiso 1 1 d R U . . .
C79 C 0.2698(13) 0.3945(10) 0.5332(10) 0.212(10) Uani 1 1 d . U . . .
H79A H 0.226397 0.417230 0.544453 0.317 Uiso 1 1 calc R U . . .
H79B H 0.271573 0.353237 0.551794 0.317 Uiso 1 1 calc R U . . .
H79C H 0.260229 0.405350 0.496232 0.317 Uiso 1 1 calc DR U . . .
C80 C 0.3548(13) 0.4658(8) 0.5359(9) 0.190(8) Uani 1 1 d D U . . .
H80A H 0.317327 0.478907 0.557194 0.286 Uiso 1 1 calc R U . . .
H80B H 0.338666 0.490682 0.499577 0.286 Uiso 1 1 calc R U . . .
H80C H 0.408799 0.467920 0.544728 0.286 Uiso 1 1 calc R U . . .
C81 C 1.0152(9) 0.1699(7) 0.0925(6) 0.108(4) Uani 1 1 d . U . . .
C55 C 1.0826(14) 0.1450(9) 0.0635(7) 0.203(7) Uani 1 1 d D U . . .
C020 C 0.5434(5) 0.1339(4) 0.4745(4) 0.057(2) Uani 1 1 d . . . . .
C83 C 1.0277(7) 0.1361(5) 0.1475(5) 0.086(3) Uani 1 1 d . U . . .
H83 H 1.070297 0.102518 0.161119 0.103 Uiso 1 1 calc R U . . .
C84 C 0.4939(6) 0.5019(4) 0.2930(6) 0.131(5) Uani 1 1 d G U . . .
C85 C 0.4511(8) 0.5417(7) 0.2470(5) 0.173(6) Uani 1 1 d G U . . .
H85 H 0.447407 0.531209 0.218798 0.208 Uiso 1 1 calc R U . . .
C86 C 0.4136(7) 0.5970(6) 0.2424(5) 0.185(7) Uani 1 1 d G U . . .
H86 H 0.384297 0.624277 0.210992 0.223 Uiso 1 1 calc R U . . .
C98 C 0.4190(8) 0.6124(5) 0.2837(7) 0.218(8) Uani 1 1 d G U . . .
H98 H 0.393344 0.650213 0.280515 0.262 Uiso 1 1 calc R U . . .
C57 C 0.4618(9) 0.5726(7) 0.3296(6) 0.225(8) Uani 1 1 d G U . . .
H57 H 0.465501 0.583080 0.357843 0.270 Uiso 1 1 calc R U . . .
C60 C 0.4993(7) 0.5173(6) 0.3343(5) 0.156(6) Uani 1 1 d G U . . .
H60 H 0.528611 0.490011 0.365650 0.187 Uiso 1 1 calc R U . . .
C36 C 0.7893(6) 0.2429(4) 0.5488(5) 0.069(3) Uani 1 1 d . . . . .
C25 C 0.5419(6) 0.3767(4) 0.4747(4) 0.066(3) Uani 1 1 d . . . . .
C16 C 0.9177(5) 0.4768(4) 0.1658(4) 0.072(3) Uani 1 1 d . . . . .
C45 C 0.7071(6) 0.0509(5) 0.5663(4) 0.076(3) Uani 1 1 d . . . . .
H45 H 0.679715 0.020890 0.572389 0.091 Uiso 1 1 calc R U . . .
C025 C 0.6578(6) 0.5865(5) 0.2643(4) 0.066(3) Uani 1 1 d . . . . .
C026 C 0.7022(6) 0.5343(4) 0.1097(4) 0.061(3) Uani 1 1 d . U . . .
C027 C 0.7550(7) 0.5376(5) 0.0719(4) 0.072(3) Uani 1 1 d . . . . .
C028 C 0.4938(7) 0.1040(4) 0.5087(4) 0.072(3) Uani 1 1 d . . . . .
H028 H 0.511281 0.063256 0.526688 0.086 Uiso 1 1 calc R U . . .
C42 C 0.7390(5) 0.1387(4) 0.5047(4) 0.058(3) Uani 1 1 d . . . . .
C29 C 0.8649(4) 0.0343(4) 0.4360(4) 0.123(5) Uani 1 1 d G U . . .
H29 H 0.810736 0.047103 0.441258 0.147 Uiso 1 1 calc R U . . .
C104 C 0.9082(5) 0.0744(3) 0.4084(3) 0.092(4) Uani 1 1 d G . . . .
C106 C 0.9874(5) 0.0557(4) 0.4007(4) 0.102(4) Uani 1 1 d G U . . .
H106 H 1.017070 0.083112 0.381861 0.123 Uiso 1 1 calc R U . . .
C102 C 1.0233(5) -0.0031(4) 0.4207(5) 0.168(7) Uani 1 1 d G U . . .
H102 H 1.077413 -0.015845 0.415481 0.201 Uiso 1 1 calc R U . . .
C101 C 0.9799(7) -0.0432(3) 0.4483(5) 0.153(6) Uani 1 1 d G U . . .
H101 H 1.004418 -0.083328 0.461989 0.183 Uiso 1 1 calc R U . . .
C54 C 0.9007(7) -0.0245(4) 0.4560(4) 0.170(7) Uani 1 1 d G U . . .
H54 H 0.871080 -0.051855 0.474878 0.204 Uiso 1 1 calc R U . . .
C031 C 0.9361(7) 0.0620(6) 0.2681(4) 0.084(4) Uani 1 1 d . . . . .
C37 C 0.7947(7) 0.2411(5) 0.5977(5) 0.075(3) Uani 1 1 d . . . . .
H37 H 0.828814 0.208845 0.624117 0.090 Uiso 1 1 calc R U . . .
C100 C 0.3544(11) 0.4073(8) 0.5451(8) 0.151(6) Uani 1 1 d D U . . .
C71 C 0.6599(6) 0.0710(5) 0.2653(4) 0.078(3) Uani 1 1 d . . . . .
C034 C 0.9641(8) 0.0076(5) 0.2690(4) 0.083(3) Uani 1 1 d . . . . .
H034 H 1.015030 -0.001788 0.257404 0.099 Uiso 1 1 calc R U . . .
C8 C 0.6344(7) 0.2325(5) 0.0967(4) 0.081(3) Uani 1 1 d . . . . .
C18 C 1.0241(6) 0.5270(5) 0.1581(4) 0.082(3) Uani 1 1 d . . . . .
H18 H 1.063304 0.537255 0.173992 0.099 Uiso 1 1 calc DR U . . .
C10 C 0.7401(7) 0.2615(5) 0.0242(4) 0.081(3) Uani 1 1 d . . . . .
H10 H 0.777025 0.272187 -0.000820 0.098 Uiso 1 1 calc R U . . .
C33 C 0.7034(7) 0.3335(6) 0.5683(5) 0.087(3) Uani 1 1 d . . . . .
H33 H 0.673939 0.365089 0.574958 0.104 Uiso 1 1 calc R U . . .
C27 C 0.4155(7) 0.3826(6) 0.5103(5) 0.095(4) Uani 1 1 d . U . . .
C041 C 1.0691(8) 0.5849(6) 0.0687(6) 0.109(5) Uani 1 1 d . . . . .
C107 C 0.8840(6) 0.3622(5) 0.4428(4) 0.109(4) Uani 1 1 d G U . . .
C82 C 0.9242(6) 0.3182(4) 0.4879(5) 0.142(6) Uani 1 1 d G U . . .
H82 H 0.941326 0.279857 0.489896 0.170 Uiso 1 1 calc R U . . .
C87 C 0.9392(6) 0.3303(5) 0.5300(3) 0.148(6) Uani 1 1 d G U . . .
H87 H 0.966604 0.300246 0.560790 0.178 Uiso 1 1 calc R U . . .
C96 C 0.9140(7) 0.3864(6) 0.5271(4) 0.171(7) Uani 1 1 d G U . . .
H96 H 0.924299 0.394663 0.555844 0.205 Uiso 1 1 calc R U . . .
C89 C 0.8739(7) 0.4304(5) 0.4820(5) 0.172(7) Uani 1 1 d G U . . .
H89 H 0.856715 0.468692 0.480003 0.206 Uiso 1 1 calc R U . . .
C88 C 0.8589(6) 0.4182(4) 0.4399(4) 0.135(5) Uani 1 1 d G U . . .
H88 H 0.831436 0.448304 0.409108 0.162 Uiso 1 1 calc R U . . .
C59 C 0.6135(12) -0.0614(10) 0.2311(10) 0.226(8) Uani 1 1 d D U . . .
H59A H 0.616900 -0.070129 0.267942 0.339 Uiso 1 1 d R U . . .
H59B H 0.666550 -0.060049 0.218592 0.339 Uiso 1 1 d R U . . .
H59C H 0.594170 -0.091609 0.225252 0.339 Uiso 1 1 d R U . . .
C38 C 0.7525(7) 0.2844(6) 0.6086(5) 0.093(4) Uani 1 1 d . . . . .
C120 C 0.5733(12) 0.7870(7) 0.1455(8) 0.171(6) Uani 1 1 d . U . . .
H12A H 0.629980 0.786899 0.141357 0.257 Uiso 1 1 d R U . . .
H12B H 0.542520 0.826709 0.136467 0.257 Uiso 1 1 d R U . . .
H12C H 0.553720 0.771189 0.122927 0.257 Uiso 1 1 d R U . . .
C121 C 0.4744(12) 0.7607(8) 0.2045(9) 0.188(6) Uani 1 1 d . U . . .
H12D H 0.449214 0.743591 0.185182 0.282 Uiso 1 1 d R U . . .
H12E H 0.452934 0.802700 0.189902 0.282 Uiso 1 1 d R U . . .
H12F H 0.463194 0.744250 0.240552 0.282 Uiso 1 1 d R U . . .
C108 C 0.9554(10) -0.0934(6) 0.2897(7) 0.120(4) Uani 1 1 d . U . . .
C122 C 0.5982(12) 0.7656(8) 0.2388(8) 0.171(5) Uani 1 1 d . U . . .
H12G H 0.573577 0.749673 0.270945 0.256 Uiso 1 1 calc R U . . .
H12H H 0.588847 0.807680 0.227204 0.256 Uiso 1 1 calc R U . . .
H12I H 0.655854 0.748558 0.244398 0.256 Uiso 1 1 calc R U . . .
C66 C 0.6981(13) 0.2634(10) 0.6889(8) 0.196(7) Uani 1 1 d . U . . .
H66A H 0.645763 0.290630 0.677074 0.295 Uiso 1 1 d R U . . .
H66B H 0.710033 0.253210 0.725574 0.295 Uiso 1 1 d R U . . .
H66C H 0.697223 0.228430 0.683464 0.295 Uiso 1 1 d R U . . .
C24 C 0.9213(10) 0.5917(8) 0.3087(7) 0.133(5) Uani 1 1 d D U . . .
C1 C 0.6703(11) 0.2350(9) -0.0370(7) 0.132(5) Uani 1 1 d . U . . .
C76 C 0.9569(15) 0.6276(12) 0.3303(12) 0.254(8) Uani 1 1 d D U . . .
C65 C 0.7576(12) 0.2872(10) 0.6618(7) 0.147(5) Uani 1 1 d . U . . .
C117 C 1.0236(11) 0.6437(8) 0.0393(8) 0.188(9) Uani 1 1 d . U . . .
H11M H 1.056469 0.664818 0.013713 0.282 Uiso 1 1 calc DR U . . .
H11N H 1.008597 0.663205 0.062480 0.282 Uiso 1 1 calc R U . . .
H11O H 0.975266 0.642802 0.021812 0.282 Uiso 1 1 calc R U . . .
C052 C 0.7608(11) 0.7093(7) -0.0368(7) 0.175(9) Uani 1 1 d . . . . .
H05D H 0.775797 0.722690 -0.011123 0.263 Uiso 1 1 calc R U . . .
H05E H 0.757537 0.740047 -0.071234 0.263 Uiso 1 1 calc R U . . .
H05F H 0.801213 0.675033 -0.034468 0.263 Uiso 1 1 calc R U . . .
C118 C 1.1346(12) 0.5988(9) 0.0918(7) 0.214(10) Uani 1 1 d . U . . .
H11P H 1.138058 0.639074 0.073181 0.321 Uiso 1 1 d DR U . . .
H11Q H 1.186998 0.573024 0.094771 0.321 Uiso 1 1 d R U . . .
H11R H 1.118208 0.593114 0.126241 0.321 Uiso 1 1 d DR U . . .
C99 C 1.1158(11) 0.5566(8) 0.0364(7) 0.151(6) Uani 1 1 d . U . . .
H99A H 1.084950 0.569003 0.003399 0.226 Uiso 1 1 calc R U . . .
H99B H 1.125685 0.514435 0.054517 0.226 Uiso 1 1 calc R U . . .
H99C H 1.166941 0.568019 0.030528 0.226 Uiso 1 1 calc R U . . .
C61 C 0.4884(11) -0.0177(9) 0.2296(9) 0.210(7) Uani 1 1 d D U . . .
H61A H 0.462189 -0.037853 0.213890 0.314 Uiso 1 1 calc R U . . .
H61B H 0.450589 0.017482 0.227703 0.314 Uiso 1 1 calc R U . . .
H61C H 0.505984 -0.043117 0.265668 0.314 Uiso 1 1 calc R U . . .
C62 C 0.5327(14) 0.0086(9) 0.1482(7) 0.206(7) Uani 1 1 d D U . . .
H62A H 0.576208 0.022374 0.128231 0.309 Uiso 1 1 calc R U . . .
H62B H 0.482681 0.038197 0.134767 0.309 Uiso 1 1 calc R U . . .
H62C H 0.526857 -0.027038 0.145463 0.309 Uiso 1 1 calc R U . . .
C124 C 0.5519(15) -0.0036(8) 0.2044(8) 0.179(6) Uani 1 1 d D U . . .
C4 C 0.7412(11) 0.1990(9) -0.0438(7) 0.157(6) Uani 1 1 d . U . . .
H4A H 0.748862 0.159800 -0.016925 0.235 Uiso 1 1 calc R U . . .
H4B H 0.787345 0.214741 -0.041453 0.235 Uiso 1 1 calc R U . . .
H4C H 0.735928 0.197727 -0.077568 0.235 Uiso 1 1 calc R U . . .
C2 C 0.6111(11) 0.1994(9) -0.0372(7) 0.162(6) Uani 1 1 d . U . . .
H2A H 0.620199 0.186257 -0.065156 0.243 Uiso 1 1 calc R U . . .
H2B H 0.556492 0.223096 -0.042320 0.243 Uiso 1 1 calc R U . . .
H2C H 0.618157 0.165755 -0.004301 0.243 Uiso 1 1 calc R U . . .
C3 C 0.6374(12) 0.2905(9) -0.0793(7) 0.169(6) Uani 1 1 d . U . . .
H3A H 0.680945 0.305753 -0.098132 0.253 Uiso 1 1 calc R U . . .
H3B H 0.608275 0.317837 -0.065643 0.253 Uiso 1 1 calc R U . . .
H3C H 0.600708 0.285370 -0.102485 0.253 Uiso 1 1 calc R U . . .
C64 C 0.4767(6) 0.1830(6) 0.3370(4) 0.076(3) Uani 1 1 d . . . . .
C67 C 0.7630(12) 0.3472(9) 0.6573(7) 0.173(6) Uani 1 1 d . U . . .
H67A H 0.817721 0.351899 0.651271 0.259 Uiso 1 1 calc R U . . .
H67B H 0.748659 0.351377 0.689270 0.259 Uiso 1 1 calc R U . . .
H67C H 0.726007 0.376908 0.628603 0.259 Uiso 1 1 calc R U . . .
C58 C 1.0258(12) 0.1547(11) 0.0173(9) 0.247(9) Uani 1 1 d D U . . .
H58A H 1.026702 0.117470 0.015628 0.370 Uiso 1 1 calc R U . . .
H58B H 1.043483 0.180342 -0.014478 0.370 Uiso 1 1 calc R U . . .
H58C H 0.971309 0.172472 0.021511 0.370 Uiso 1 1 calc DR U . . .
C90 C 1.0167(4) 0.3392(4) 0.1847(4) 0.083(3) Uani 1 1 d G U . . .
C91 C 1.0771(5) 0.3561(4) 0.2033(3) 0.121(5) Uani 1 1 d G U . . .
H91 H 1.081604 0.350184 0.238443 0.145 Uiso 1 1 calc R U . . .
C92 C 1.1310(5) 0.3816(4) 0.1705(5) 0.128(5) Uani 1 1 d G U . . .
H92 H 1.172286 0.393148 0.183250 0.154 Uiso 1 1 calc R U . . .
C93 C 1.1244(6) 0.3902(4) 0.1191(4) 0.156(7) Uani 1 1 d G U . . .
H93 H 1.161266 0.407655 0.096732 0.188 Uiso 1 1 calc R U . . .
C94 C 1.0640(7) 0.3733(5) 0.1005(3) 0.166(7) Uani 1 1 d G U . . .
H94 H 1.059562 0.379197 0.065406 0.199 Uiso 1 1 calc R U . . .
C95 C 1.0102(5) 0.3478(4) 0.1333(4) 0.126(6) Uani 1 1 d G . . . .
H95 H 0.968878 0.336232 0.120599 0.151 Uiso 1 1 calc R U . . .
O2A O 0.5707(9) 0.4262(6) 0.2516(6) 0.068(4) Uani 0.5 1 d D . P A 2
C113 C 0.9444(16) 0.6124(13) 0.3843(12) 0.261(9) Uani 1 1 d . U . . .
H11S H 0.892589 0.602117 0.391207 0.391 Uiso 1 1 d R U . . .
H11T H 0.948099 0.642057 0.396917 0.391 Uiso 1 1 d R U . . .
H11U H 0.987499 0.577927 0.401897 0.391 Uiso 1 1 d R U . . .
C75 C 1.0453(16) 0.6137(12) 0.3266(12) 0.274(10) Uani 1 1 d D U . . .
H75A H 1.074123 0.574730 0.349776 0.411 Uiso 1 1 d R U . . .
H75B H 1.062423 0.642350 0.336056 0.411 Uiso 1 1 d R U . . .
H75C H 1.056903 0.620330 0.291156 0.411 Uiso 1 1 d R U . . .
C125 C 0.9159(17) 0.6876(12) 0.2950(12) 0.286(11) Uani 1 1 d D U . . .
H12J H 0.903296 0.710223 0.257913 0.428 Uiso 1 1 d R U . . .
H12K H 0.949067 0.705693 0.308773 0.428 Uiso 1 1 d R U . . .
H12L H 0.866206 0.686253 0.311933 0.428 Uiso 1 1 d R U . . .


_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
Cu12 S3 2.567(3) . ?
Cu12 Na2 3.534(6) . ?
Cu12 O01E 1.978(7) . ?
Cu12 O01F 1.960(7) . ?
Cu12 O01L 1.948(7) . ?
Cu12 O01O 1.925(7) . ?
Cu7 Cl3 2.581(4) . ?
Cu7 S5 2.623(3) . ?
Cu7 O01A 1.999(7) . ?
Cu7 O01B 2.001(6) . ?
Cu7 O01H 1.964(7) . ?
Cu7 O017 1.985(6) . ?
Cu9 Cl1 2.527(4) . ?
Cu9 S4 2.617(3) . ?
Cu9 O01A 1.995(6) . ?
Cu9 O01B 1.990(7) . ?
Cu9 O01E 1.995(7) . ?
Cu9 O01J 1.996(7) . ?
Cu1 Cl2 2.753(4) . ?
Cu1 S11 2.577(3) . ?
Cu1 Na2 3.553(5) . ?
Cu1 O01I 1.945(7) . ?
Cu1 O01P 1.983(7) . ?
Cu1 O012 1.951(7) . ?
Cu1 O013 1.971(6) . ?
Cu8 Cl3 2.770(4) . ?
Cu8 S6 2.575(3) . ?
Cu8 Na1 3.550(5) . ?
Cu8 O01G 1.921(8) . ?
Cu8 O01Q 1.990(7) . ?
Cu8 O014 1.961(7) . ?
Cu8 O017 1.971(6) . ?
Cu3 Cl2 2.739(4) . ?
Cu3 S10 2.589(3) . ?
Cu3 Na1 3.531(5) . ?
Cu3 O01N 1.900(7) . ?
Cu3 O01R 1.931(7) . ?
Cu3 O015 1.955(7) . ?
Cu3 O018 1.985(6) . ?
Cu2 Cl2 2.578(4) . ?
Cu2 S12 2.627(3) . ?
Cu2 O01C 2.002(7) . ?
Cu2 O01D 2.007(7) . ?
Cu2 O013 1.971(6) . ?
Cu2 O018 1.987(7) . ?
Cu4 Cl2 2.512(5) . ?
Cu4 S9 2.606(4) . ?
Cu4 O010 2.010(5) . ?
Cu4 O012 2.009(6) . ?
Cu4 O015 1.959(6) . ?
Cu4 O019 1.998(6) . ?
Cu5 Cl3 2.506(5) . ?
Cu5 S8 2.597(4) . ?
Cu5 O010 1.968(6) . ?
Cu5 O014 2.000(6) . ?
Cu5 O016 1.972(6) . ?
Cu5 O019 2.023(6) . ?
Cu10 S1 2.559(3) . ?
Cu10 Na1 3.549(6) . ?
Cu10 O01J 1.988(7) . ?
Cu10 O01K 1.948(6) . ?
Cu10 O01M 1.968(7) . ?
Cu10 O011 1.980(6) . ?
Cu11 Cl1 2.533(4) . ?
Cu11 S2 2.622(3) . ?
Cu11 O01C 2.003(7) . ?
Cu11 O01D 1.992(7) . ?
Cu11 O01F 1.998(7) . ?
Cu11 O011 1.971(6) . ?
Cu6 Cl3 2.770(4) . ?
Cu6 S7 2.575(3) . ?
Cu6 Na2 3.578(5) . ?
Cu6 O01H 1.981(7) . ?
Cu6 O01S 1.903(7) . ?
Cu6 O2 2.008(14) . ?
Cu6 O016 1.969(7) . ?
Cu6 O2A 1.892(13) . ?
S10 C43 1.800(10) . ?
S10 C36 1.814(11) . ?
S11 C01V 1.804(10) . ?
S11 C31 1.771(11) . ?
S7 C02N 1.771(11) . ?
S7 C02O 1.805(10) . ?
S12 C44 1.796(11) . ?
S12 C020 1.839(9) . ?
S6 C20 1.766(12) . ?
S6 C17 1.784(10) . ?
S9 C32 1.812(10) . ?
S9 C25 1.832(11) . ?
S8 C22 1.790(11) . ?
S8 C025 1.823(11) . ?
S1 C03K 1.796(13) . ?
S1 C031 1.827(10) . ?
S5 C15 1.784(10) . ?
S5 C027 1.808(12) . ?
S2 C02T 1.818(12) . ?
S2 C71 1.792(12) . ?
S3 C63 1.805(13) . ?
S3 C8 1.799(10) . ?
S4 C11 1.773(11) . ?
S4 C03Z 1.800(12) . ?
P00J Na1 3.254(6) . ?
P00J O01Q 1.489(7) . ?
P00J O01R 1.494(8) . ?
P00J O010 1.579(6) . ?
P00J C107 1.768(9) . ?
P0K Na2 3.266(6) . ?
P0K O01P 1.478(7) . ?
P0K O2 1.439(14) . ?
P0K O019 1.558(7) . ?
P0K C84 1.747(10) . ?
P0K O2A 1.563(15) . ?
P00M Na2 3.231(6) . ?
P00M O01D 1.569(7) . ?
P00M O01I 1.466(8) . ?
P00M O01L 1.515(7) . ?
P00M C64 1.811(11) . ?
P00N Na1 3.223(6) . ?
P00N O01A 1.582(7) . ?
P00N O01G 1.485(8) . ?
P00N O01K 1.514(7) . ?
P00N C90 1.789(7) . ?
P00S Na1 3.126(5) . ?
P00S O01C 1.567(7) . ?
P00S O01M 1.506(7) . ?
P00S O01N 1.532(8) . ?
P00S C104 1.765(7) . ?
P00U Na2 3.114(6) . ?
P00U O01B 1.584(7) . ?
P00U O01O 1.525(7) . ?
P00U O01S 1.512(8) . ?
P00U C41 1.821(9) . ?
Na1 O1 2.266(13) . ?
Na1 O01G 2.358(9) . ?
Na1 O01K 2.982(10) . ?
Na1 O01M 2.289(9) . ?
Na1 O01N 2.812(8) . ?
Na1 O01Q 2.956(10) . ?
Na1 O01R 2.423(11) . ?
Na2 O01I 2.378(8) . ?
Na2 O01L 3.018(10) . ?
Na2 O01O 2.306(10) . ?
Na2 O01P 2.876(11) . ?
Na2 O01S 2.799(10) . ?
Na2 O2 2.716(19) . ?
Na2 O7 2.252(18) . ?
Na2 O2A 2.331(15) . ?
O01E C12 1.316(12) . ?
O01F C70 1.349(12) . ?
O01H C026 1.348(10) . ?
O01J C03O 1.306(13) . ?
O011 C01T 1.319(12) . ?
O012 C30 1.362(11) . ?
O013 C01U 1.330(10) . ?
O014 C21 1.338(12) . ?
O015 C35 1.361(13) . ?
O016 C01Y 1.355(12) . ?
O017 C16 1.353(10) . ?
O018 C42 1.280(10) . ?
C01T C02T 1.423(14) . ?
C01T C031 1.407(15) . ?
C01U C01V 1.423(13) . ?
C01U C020 1.351(12) . ?
C01V C02A 1.352(12) . ?
C21 C20 1.441(14) . ?
C21 C22 1.382(15) . ?
C30 C31 1.421(12) . ?
C30 C25 1.359(13) . ?
C01Y C02N 1.397(14) . ?
C01Y C025 1.384(14) . ?
C31 C28 1.385(14) . ?
C97 H97 0.9500 . ?
C97 C69 1.514(19) . ?
C97 C64 1.385(17) . ?
C02A H02A 0.9500 . ?
C02A C02W 1.406(13) . ?
C44 C45 1.372(13) . ?
C44 C42 1.416(13) . ?
C15 C14 1.354(13) . ?
C15 C16 1.435(15) . ?
C32 C35 1.442(15) . ?
C32 C33 1.371(16) . ?
C35 C36 1.401(14) . ?
C02F H02F 0.9500 . ?
C02F C02P 1.358(15) . ?
C02F C02T 1.358(15) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(16) . ?
C40 H40 0.9500 . ?
C40 C43 1.415(13) . ?
C40 C39 1.379(14) . ?
C12 C11 1.424(14) . ?
C12 C8 1.402(15) . ?
C70 C63 1.404(15) . ?
C70 C71 1.425(15) . ?
C20 C19 1.416(16) . ?
C43 C42 1.450(14) . ?
C17 C16 1.445(14) . ?
C17 C18 1.329(12) . ?
C02N C03D 1.342(16) . ?
C02O C03G 1.426(14) . ?
C02O C026 1.375(14) . ?
C02P C034 1.351(15) . ?
C02P C108 1.519(17) . ?
C22 C23 1.367(15) . ?
C02R H02R 0.9500 . ?
C02R C03X 1.392(17) . ?
C02R C027 1.400(14) . ?
C11 C10 1.381(15) . ?
C28 H28 0.9500 . ?
C28 C27 1.414(16) . ?
C39 C46 1.515(15) . ?
C39 C45 1.441(16) . ?
C02W C52 1.518(13) . ?
C02W C028 1.348(14) . ?
C02X H02X 0.9500 . ?
C02X C03J 1.433(17) . ?
C02X C025 1.389(15) . ?
C72 H72 0.9500 . ?
C72 C73 1.413(17) . ?
C72 C71 1.387(16) . ?
C7 H7 0.9500 . ?
C7 C9 1.391(15) . ?
C7 C8 1.369(16) . ?
C103 H103 0.9500 . ?
C103 C34 1.33(2) . ?
C103 C69 1.31(2) . ?
C13 C18 1.407(16) . ?
C13 C041 1.543(14) . ?
C63 C74 1.366(15) . ?
C03D H03D 0.9500 . ?
C03D C03J 1.354(18) . ?
C03E H03E 0.9500 . ?
C03E C03Z 1.350(16) . ?
C03E C81 1.304(17) . ?
C26 H26 0.9500 . ?
C26 C25 1.390(15) . ?
C26 C27 1.385(15) . ?
C03G H03G 0.9500 . ?
C03G C03X 1.359(15) . ?
C03J C123 1.63(2) . ?
C03K C03O 1.429(15) . ?
C03K C83 1.380(15) . ?
C52 C50 1.433(18) . ?
C52 C51 1.577(19) . ?
C52 C53 1.491(19) . ?
C03O C03Z 1.419(16) . ?
C46 C47 1.516(18) . ?
C46 C49 1.661(19) . ?
C46 C48 1.441(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(18) . ?
C74 H74 0.9500 . ?
C74 C73 1.414(17) . ?
C9 C10 1.388(15) . ?
C9 C1 1.486(19) . ?
C19 H19 0.9500 . ?
C19 C24 1.42(2) . ?
C73 C124 1.540(9) . ?
C03X C04G 1.510(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C105 1.393(19) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C04G C05H 1.70(3) . ?
C04G C77 1.47(2) . ?
C04G C052 1.478(19) . ?
C51 H51A 0.9798 . ?
C51 H51B 0.9799 . ?
C51 H51C 0.9801 . ?
C123 C120 1.45(2) . ?
C123 C121 1.48(2) . ?
C123 C122 1.54(2) . ?
C48 H48A 0.9798 . ?
C48 H48B 0.9801 . ?
C48 H48C 0.9801 . ?
C115 H11A 0.9799 . ?
C115 H11B 0.9794 . ?
C115 H11C 0.9807 . ?
C115 C108 1.48(2) . ?
C105 H105 0.9500 . ?
C105 C64 1.381(17) . ?
C112 H11D 0.9798 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9801 . ?
C112 C108 1.50(2) . ?
C53 H53A 0.9796 . ?
C53 H53B 0.9797 . ?
C53 H53C 0.9796 . ?
C05H H05A 0.9800 . ?
C05H H05B 0.9800 . ?
C05H H05C 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C114 C108 1.52(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C65 1.49(2) . ?
C69 H69 0.9500 . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C109 C41 1.3900 . ?
C110 H110 0.9500 . ?
C110 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C41 1.3900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.45(3) . ?
C111 H11J 0.9800 . ?
C111 H11K 0.9800 . ?
C111 H11L 0.9800 . ?
C111 C55 1.537(10) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9807 . ?
C78 H78B 0.9796 . ?
C78 H78C 0.9799 . ?
C78 C100 1.57(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C100 1.63(2) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C100 1.432(9) . ?
C81 C55 1.59(2) . ?
C81 C83 1.449(18) . ?
C55 C58 1.545(10) . ?
C020 C028 1.396(12) . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 C60 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C60 1.3900 . ?
C60 H60 0.9500 . ?
C36 C37 1.378(15) . ?
C45 H45 0.9500 . ?
C026 C027 1.391(14) . ?
C028 H028 0.9500 . ?
C29 H29 0.9500 . ?
C29 C104 1.3900 . ?
C29 C54 1.3900 . ?
C104 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C54 1.3900 . ?
C54 H54 0.9500 . ?
C031 C034 1.377(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.340(16) . ?
C100 C27 1.64(2) . ?
C034 H034 0.9500 . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C33 H33 0.9500 . ?
C33 C38 1.428(16) . ?
C041 C117 1.45(2) . ?
C041 C118 1.48(2) . ?
C041 C99 1.51(2) . ?
C107 C82 1.3900 . ?
C107 C88 1.3900 . ?
C82 H82 0.9500 . ?
C82 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C59 H59A 0.9805 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9807 . ?
C59 C124 1.54(3) . ?
C38 C65 1.546(19) . ?
C120 H12A 0.9805 . ?
C120 H12B 0.9803 . ?
C120 H12C 0.9799 . ?
C121 H12D 0.9803 . ?
C121 H12E 0.9804 . ?
C121 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9795 . ?
C66 H66C 0.9803 . ?
C66 C65 1.38(2) . ?
C24 C76 1.521(10) . ?
C1 C4 1.43(2) . ?
C1 C2 1.52(2) . ?
C1 C3 1.46(2) . ?
C76 C113 1.45(3) . ?
C76 C75 1.498(10) . ?
C76 C125 1.490(10) . ?
C65 C67 1.53(2) . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C052 H05D 0.9800 . ?
C052 H05E 0.9800 . ?
C052 H05F 0.9800 . ?
C118 H11P 0.9802 . ?
C118 H11Q 0.9802 . ?
C118 H11R 0.9801 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C124 1.34(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C124 1.526(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C113 H11S 0.9801 . ?
C113 H11T 0.9798 . ?
C113 H11U 0.9801 . ?
C75 H75A 0.9801 . ?
C75 H75B 0.9802 . ?
C75 H75C 0.9799 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9801 . ?
C125 H12L 0.9798 . ?

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
S3 Cu12 Na2 120.44(12) . . ?
O01E Cu12 S3 82.3(2) . . ?
O01E Cu12 Na2 124.6(2) . . ?
O01F Cu12 S3 83.5(2) . . ?
O01F Cu12 Na2 136.0(2) . . ?
O01F Cu12 O01E 92.6(3) . . ?
O01L Cu12 S3 93.1(2) . . ?
O01L Cu12 Na2 58.6(3) . . ?
O01L Cu12 O01E 175.4(3) . . ?
O01L Cu12 O01F 86.0(3) . . ?
O01O Cu12 S3 110.7(2) . . ?
O01O Cu12 Na2 36.9(2) . . ?
O01O Cu12 O01E 89.2(3) . . ?
O01O Cu12 O01F 165.8(3) . . ?
O01O Cu12 O01L 93.3(3) . . ?
Cl3 Cu7 S5 160.50(14) . . ?
O01A Cu7 Cl3 91.3(2) . . ?
O01A Cu7 S5 103.5(2) . . ?
O01A Cu7 O01B 78.9(3) . . ?
O01B Cu7 Cl3 88.9(2) . . ?
O01B Cu7 S5 106.2(2) . . ?
O01H Cu7 Cl3 85.3(2) . . ?
O01H Cu7 S5 81.0(2) . . ?
O01H Cu7 O01A 173.8(3) . . ?
O01H Cu7 O01B 95.8(3) . . ?
O01H Cu7 O017 92.0(3) . . ?
O017 Cu7 Cl3 85.5(2) . . ?
O017 Cu7 S5 81.14(18) . . ?
O017 Cu7 O01A 92.9(3) . . ?
O017 Cu7 O01B 170.1(3) . . ?
Cl1 Cu9 S4 162.17(13) . . ?
O01A Cu9 Cl1 90.5(2) . . ?
O01A Cu9 S4 102.9(2) . . ?
O01B Cu9 Cl1 89.7(2) . . ?
O01B Cu9 S4 104.1(2) . . ?
O01B Cu9 O01A 79.3(3) . . ?
O01B Cu9 O01E 93.0(3) . . ?
O01B Cu9 O01J 174.3(3) . . ?
O01E Cu9 Cl1 87.4(2) . . ?
O01E Cu9 S4 80.8(2) . . ?
O01E Cu9 O01A 172.0(3) . . ?
O01E Cu9 O01J 91.2(3) . . ?
O01J Cu9 Cl1 86.7(2) . . ?
O01J Cu9 S4 80.3(2) . . ?
O01J Cu9 O01A 96.4(3) . . ?
Cl2 Cu1 Na2 85.59(11) . . ?
S11 Cu1 Cl2 156.83(11) . . ?
S11 Cu1 Na2 117.54(11) . . ?
O01I Cu1 Cl2 87.9(2) . . ?
O01I Cu1 S11 109.0(2) . . ?
O01I Cu1 Na2 38.9(2) . . ?
O01I Cu1 O01P 91.3(3) . . ?
O01I Cu1 O012 167.8(3) . . ?
O01I Cu1 O013 89.4(3) . . ?
O01P Cu1 Cl2 100.9(2) . . ?
O01P Cu1 S11 94.5(2) . . ?
O01P Cu1 Na2 54.0(3) . . ?
O012 Cu1 Cl2 80.4(2) . . ?
O012 Cu1 S11 83.23(19) . . ?
O012 Cu1 Na2 135.3(2) . . ?
O012 Cu1 O01P 87.4(3) . . ?
O012 Cu1 O013 92.4(3) . . ?
O013 Cu1 Cl2 81.40(17) . . ?
O013 Cu1 S11 83.05(17) . . ?
O013 Cu1 Na2 127.1(2) . . ?
O013 Cu1 O01P 177.6(3) . . ?
Cl3 Cu8 Na1 84.32(11) . . ?
S6 Cu8 Cl3 156.62(12) . . ?
S6 Cu8 Na1 119.02(10) . . ?
O01G Cu8 Cl3 86.1(2) . . ?
O01G Cu8 S6 111.0(2) . . ?
O01G Cu8 Na1 38.1(2) . . ?
O01G Cu8 O01Q 92.9(3) . . ?
O01G Cu8 O014 165.6(3) . . ?
O01G Cu8 O017 89.9(3) . . ?
O01Q Cu8 Cl3 101.7(2) . . ?
O01Q Cu8 S6 93.5(2) . . ?
O01Q Cu8 Na1 56.4(3) . . ?
O014 Cu8 Cl3 80.0(2) . . ?
O014 Cu8 S6 83.40(18) . . ?
O014 Cu8 Na1 135.2(2) . . ?
O014 Cu8 O01Q 86.2(3) . . ?
O014 Cu8 O017 91.6(3) . . ?
O017 Cu8 Cl3 80.79(19) . . ?
O017 Cu8 S6 83.40(19) . . ?
O017 Cu8 Na1 126.8(2) . . ?
O017 Cu8 O01Q 176.4(3) . . ?
Cl2 Cu3 Na1 83.85(11) . . ?
S10 Cu3 Cl2 154.86(11) . . ?
S10 Cu3 Na1 121.17(10) . . ?
O01N Cu3 Cl2 101.6(2) . . ?
O01N Cu3 S10 96.6(2) . . ?
O01N Cu3 Na1 52.5(2) . . ?
O01N Cu3 O01R 90.5(3) . . ?
O01N Cu3 O015 178.7(3) . . ?
O01N Cu3 O018 87.7(3) . . ?
O01R Cu3 Cl2 88.7(3) . . ?
O01R Cu3 S10 108.5(3) . . ?
O01R Cu3 Na1 40.8(3) . . ?
O01R Cu3 O015 88.9(3) . . ?
O01R Cu3 O018 168.6(4) . . ?
O015 Cu3 Cl2 79.5(2) . . ?
O015 Cu3 S10 82.5(2) . . ?
O015 Cu3 Na1 127.3(2) . . ?
O015 Cu3 O018 93.1(3) . . ?
O018 Cu3 Cl2 80.7(2) . . ?
O018 Cu3 S10 82.9(2) . . ?
O018 Cu3 Na1 132.9(2) . . ?
Cl2 Cu2 S12 160.01(13) . . ?
O01C Cu2 Cl2 88.4(2) . . ?
O01C Cu2 S12 106.7(2) . . ?
O01C Cu2 O01D 79.6(3) . . ?
O01D Cu2 Cl2 91.5(2) . . ?
O01D Cu2 S12 103.9(2) . . ?
O013 Cu2 Cl2 86.10(19) . . ?
O013 Cu2 S12 80.57(18) . . ?
O013 Cu2 O01C 170.5(3) . . ?
O013 Cu2 O01D 92.9(3) . . ?
O013 Cu2 O018 91.7(3) . . ?
O018 Cu2 Cl2 84.8(2) . . ?
O018 Cu2 S12 80.75(19) . . ?
O018 Cu2 O01C 95.5(3) . . ?
O018 Cu2 O01D 174.0(3) . . ?
Cl2 Cu4 S9 161.65(11) . . ?
O010 Cu4 Cl2 89.5(2) . . ?
O010 Cu4 S9 104.9(2) . . ?
O012 Cu4 Cl2 85.7(2) . . ?
O012 Cu4 S9 80.9(2) . . ?
O012 Cu4 O010 173.1(3) . . ?
O015 Cu4 Cl2 85.5(2) . . ?
O015 Cu4 S9 82.5(2) . . ?
O015 Cu4 O010 92.6(2) . . ?
O015 Cu4 O012 92.0(2) . . ?
O015 Cu4 O019 171.4(3) . . ?
O019 Cu4 Cl2 91.9(2) . . ?
O019 Cu4 S9 101.9(2) . . ?
O019 Cu4 O010 79.1(2) . . ?
O019 Cu4 O012 96.1(2) . . ?
Cl3 Cu5 S8 162.34(12) . . ?
O010 Cu5 Cl3 89.6(2) . . ?
O010 Cu5 S8 103.6(2) . . ?
O010 Cu5 O014 97.2(2) . . ?
O010 Cu5 O016 170.9(3) . . ?
O010 Cu5 O019 79.5(2) . . ?
O014 Cu5 Cl3 86.2(2) . . ?
O014 Cu5 S8 80.6(2) . . ?
O014 Cu5 O019 175.6(3) . . ?
O016 Cu5 Cl3 85.8(2) . . ?
O016 Cu5 S8 82.6(2) . . ?
O016 Cu5 O014 90.3(3) . . ?
O016 Cu5 O019 92.7(2) . . ?
O019 Cu5 Cl3 90.8(2) . . ?
O019 Cu5 S8 103.0(2) . . ?
S1 Cu10 Na1 120.47(11) . . ?
O01J Cu10 S1 83.2(2) . . ?
O01J Cu10 Na1 136.5(2) . . ?
O01K Cu10 S1 93.5(2) . . ?
O01K Cu10 Na1 57.2(2) . . ?
O01K Cu10 O01J 87.9(3) . . ?
O01K Cu10 O01M 91.4(3) . . ?
O01K Cu10 O011 176.8(3) . . ?
O01M Cu10 S1 110.7(2) . . ?
O01M Cu10 Na1 36.5(2) . . ?
O01M Cu10 O01J 166.1(3) . . ?
O01M Cu10 O011 89.7(3) . . ?
O011 Cu10 S1 83.3(2) . . ?
O011 Cu10 Na1 124.5(2) . . ?
O011 Cu10 O01J 91.8(3) . . ?
Cl1 Cu11 S2 161.90(13) . . ?
O01C Cu11 Cl1 89.4(2) . . ?
O01C Cu11 S2 105.0(2) . . ?
O01D Cu11 Cl1 89.6(2) . . ?
O01D Cu11 S2 103.6(2) . . ?
O01D Cu11 O01C 79.9(3) . . ?
O01D Cu11 O01F 95.5(3) . . ?
O01F Cu11 Cl1 85.8(2) . . ?
O01F Cu11 S2 80.7(2) . . ?
O01F Cu11 O01C 173.3(3) . . ?
O011 Cu11 Cl1 87.1(2) . . ?
O011 Cu11 S2 81.3(2) . . ?
O011 Cu11 O01C 92.5(3) . . ?
O011 Cu11 O01D 171.8(3) . . ?
O011 Cu11 O01F 91.8(3) . . ?
Cl3 Cu6 Na2 83.91(11) . . ?
S7 Cu6 Cl3 154.46(11) . . ?
S7 Cu6 Na2 121.50(11) . . ?
O01H Cu6 Cl3 80.0(2) . . ?
O01H Cu6 S7 83.6(2) . . ?
O01H Cu6 Na2 132.1(2) . . ?
O01H Cu6 O2 175.7(5) . . ?
O01S Cu6 Cl3 100.5(2) . . ?
O01S Cu6 S7 98.4(3) . . ?
O01S Cu6 Na2 50.9(3) . . ?
O01S Cu6 O01H 88.3(3) . . ?
O01S Cu6 O2 94.4(6) . . ?
O01S Cu6 O016 179.3(3) . . ?
O2 Cu6 Cl3 96.2(4) . . ?
O2 Cu6 S7 99.3(5) . . ?
O2 Cu6 Na2 48.8(5) . . ?
O016 Cu6 Cl3 78.8(2) . . ?
O016 Cu6 S7 82.3(2) . . ?
O016 Cu6 Na2 128.7(2) . . ?
O016 Cu6 O01H 91.8(3) . . ?
O016 Cu6 O2 85.4(5) . . ?
O2A Cu6 Cl3 75.5(5) . . ?
O2A Cu6 S7 122.7(5) . . ?
O2A Cu6 Na2 36.0(5) . . ?
O2A Cu6 O01H 153.7(5) . . ?
O2A Cu6 O01S 86.9(5) . . ?
O2A Cu6 O016 92.7(5) . . ?
Cu9 Cl1 Cu11 120.89(17) . . ?
Cu3 Cl2 Cu1 119.08(13) . . ?
Cu2 Cl2 Cu1 75.38(9) . . ?
Cu2 Cl2 Cu3 75.23(10) . . ?
Cu4 Cl2 Cu1 75.25(11) . . ?
Cu4 Cl2 Cu3 76.91(11) . . ?
Cu4 Cl2 Cu2 121.66(14) . . ?
Cu7 Cl3 Cu8 75.86(10) . . ?
Cu7 Cl3 Cu6 74.50(11) . . ?
Cu8 Cl3 Cu6 118.83(14) . . ?
Cu5 Cl3 Cu7 121.26(16) . . ?
Cu5 Cl3 Cu8 74.89(11) . . ?
Cu5 Cl3 Cu6 76.94(13) . . ?
C43 S10 Cu3 90.9(4) . . ?
C43 S10 C36 104.0(4) . . ?
C36 S10 Cu3 93.1(4) . . ?
C01V S11 Cu1 92.4(3) . . ?
C31 S11 Cu1 90.8(3) . . ?
C31 S11 C01V 104.8(4) . . ?
C02N S7 Cu6 93.0(4) . . ?
C02N S7 C02O 102.7(5) . . ?
C02O S7 Cu6 90.5(4) . . ?
C44 S12 Cu2 92.2(3) . . ?
C44 S12 C020 99.7(5) . . ?
C020 S12 Cu2 91.8(3) . . ?
C20 S6 Cu8 90.6(3) . . ?
C20 S6 C17 104.3(5) . . ?
C17 S6 Cu8 93.1(3) . . ?
C32 S9 Cu4 93.7(4) . . ?
C32 S9 C25 100.0(4) . . ?
C25 S9 Cu4 92.4(4) . . ?
C22 S8 Cu5 93.1(4) . . ?
C22 S8 C025 100.4(5) . . ?
C025 S8 Cu5 91.3(4) . . ?
C03K S1 Cu10 91.1(4) . . ?
C03K S1 C031 105.7(5) . . ?
C031 S1 Cu10 92.5(4) . . ?
C15 S5 Cu7 93.4(3) . . ?
C15 S5 C027 98.7(5) . . ?
C027 S5 Cu7 91.8(3) . . ?
C02T S2 Cu11 92.5(4) . . ?
C71 S2 Cu11 93.9(4) . . ?
C71 S2 C02T 100.0(5) . . ?
C63 S3 Cu12 90.8(4) . . ?
C8 S3 Cu12 92.1(4) . . ?
C8 S3 C63 105.1(6) . . ?
C11 S4 Cu9 92.8(4) . . ?
C11 S4 C03Z 101.0(5) . . ?
C03Z S4 Cu9 93.2(4) . . ?
O01Q P00J Na1 65.2(4) . . ?
O01Q P00J O01R 108.7(5) . . ?
O01Q P00J O010 111.5(4) . . ?
O01Q P00J C107 112.8(5) . . ?
O01R P00J Na1 44.4(4) . . ?
O01R P00J O010 113.1(4) . . ?
O01R P00J C107 106.0(6) . . ?
O010 P00J Na1 122.0(3) . . ?
O010 P00J C107 104.6(5) . . ?
C107 P00J Na1 131.0(4) . . ?
O01P P0K Na2 61.7(4) . . ?
O01P P0K O019 114.6(4) . . ?
O01P P0K C84 116.5(5) . . ?
O01P P0K O2A 102.3(6) . . ?
O2 P0K Na2 55.2(7) . . ?
O2 P0K O01P 112.1(7) . . ?
O2 P0K O019 121.8(6) . . ?
O2 P0K C84 83.0(9) . . ?
O019 P0K Na2 127.2(3) . . ?
O019 P0K C84 104.7(6) . . ?
O019 P0K O2A 105.2(6) . . ?
C84 P0K Na2 124.4(5) . . ?
O2A P0K Na2 41.3(5) . . ?
O2A P0K C84 113.2(8) . . ?
O01D P00M Na2 124.8(3) . . ?
O01D P00M C64 103.3(5) . . ?
O01I P00M Na2 42.9(3) . . ?
O01I P00M O01D 113.0(4) . . ?
O01I P00M O01L 110.8(4) . . ?
O01I P00M C64 108.4(5) . . ?
O01L P00M Na2 68.3(3) . . ?
O01L P00M O01D 111.1(4) . . ?
O01L P00M C64 109.9(5) . . ?
C64 P00M Na2 129.7(4) . . ?
O01A P00N Na1 125.8(3) . . ?
O01A P00N C90 104.6(4) . . ?
O01G P00N Na1 42.7(3) . . ?
O01G P00N O01A 114.0(4) . . ?
O01G P00N O01K 109.5(4) . . ?
O01G P00N C90 108.2(5) . . ?
O01K P00N Na1 67.2(3) . . ?
O01K P00N O01A 111.6(4) . . ?
O01K P00N C90 108.7(4) . . ?
C90 P00N Na1 127.9(3) . . ?
O01C P00S Na1 124.8(3) . . ?
O01C P00S C104 104.6(4) . . ?
O01M P00S Na1 43.8(3) . . ?
O01M P00S O01C 113.7(4) . . ?
O01M P00S O01N 107.3(4) . . ?
O01M P00S C104 109.2(4) . . ?
O01N P00S Na1 63.9(3) . . ?
O01N P00S O01C 111.7(4) . . ?
O01N P00S C104 110.3(4) . . ?
C104 P00S Na1 129.3(3) . . ?
O01B P00U Na2 125.6(3) . . ?
O01B P00U C41 102.8(5) . . ?
O01O P00U Na2 45.1(3) . . ?
O01O P00U O01B 112.9(4) . . ?
O01O P00U C41 109.0(5) . . ?
O01S P00U Na2 63.9(4) . . ?
O01S P00U O01B 111.2(4) . . ?
O01S P00U O01O 108.7(5) . . ?
O01S P00U C41 112.2(5) . . ?
C41 P00U Na2 130.2(4) . . ?
Cu3 Na1 Cu8 103.31(13) . . ?
P00J Na1 Cu8 55.20(10) . . ?
P00J Na1 Cu3 55.42(9) . . ?
P00N Na1 Cu8 54.86(10) . . ?
P00N Na1 Cu3 135.22(15) . . ?
P00N Na1 P00J 108.76(16) . . ?
P00S Na1 Cu8 135.83(15) . . ?
P00S Na1 Cu3 55.85(10) . . ?
P00S Na1 P00J 109.99(15) . . ?
P00S Na1 P00N 109.64(17) . . ?
O1 Na1 Cu8 102.4(5) . . ?
O1 Na1 Cu3 117.1(5) . . ?
O1 Na1 P00J 99.6(6) . . ?
O1 Na1 P00N 106.3(5) . . ?
O1 Na1 P00S 121.7(5) . . ?
O1 Na1 O01G 102.1(5) . . ?
O1 Na1 O01K 103.2(6) . . ?
O1 Na1 O01M 121.2(6) . . ?
O1 Na1 O01N 110.2(4) . . ?
O1 Na1 O01Q 88.5(6) . . ?
O1 Na1 O01R 103.3(7) . . ?
O01G Na1 Cu8 30.2(2) . . ?
O01G Na1 Cu3 126.8(3) . . ?
O01G Na1 P00J 85.2(2) . . ?
O01G Na1 P00N 25.3(2) . . ?
O01G Na1 P00S 128.6(3) . . ?
O01G Na1 O01K 53.0(3) . . ?
O01G Na1 O01N 147.6(3) . . ?
O01G Na1 O01Q 63.3(3) . . ?
O01G Na1 O01R 108.8(3) . . ?
O01K Na1 Cu8 82.76(17) . . ?
O01K Na1 Cu3 136.2(2) . . ?
O01K Na1 P00J 135.6(2) . . ?
O01K Na1 P00N 27.91(15) . . ?
O01K Na1 P00S 89.38(19) . . ?
O01M Na1 Cu8 128.4(2) . . ?
O01M Na1 Cu3 81.5(2) . . ?
O01M Na1 P00J 131.5(2) . . ?
O01M Na1 P00N 85.3(2) . . ?
O01M Na1 P00S 27.07(18) . . ?
O01M Na1 O01G 108.2(3) . . ?
O01M Na1 O01K 62.6(2) . . ?
O01M Na1 O01N 56.2(2) . . ?
O01M Na1 O01Q 150.3(3) . . ?
O01M Na1 O01R 112.3(3) . . ?
O01N Na1 Cu8 133.9(2) . . ?
O01N Na1 Cu3 32.42(15) . . ?
O01N Na1 P00J 87.3(2) . . ?
O01N Na1 P00N 136.8(2) . . ?
O01N Na1 P00S 29.30(16) . . ?
O01N Na1 O01K 118.7(3) . . ?
O01N Na1 O01Q 114.4(3) . . ?
O01Q Na1 Cu8 34.08(14) . . ?
O01Q Na1 Cu3 82.57(18) . . ?
O01Q Na1 P00J 27.20(14) . . ?
O01Q Na1 P00N 88.50(18) . . ?
O01Q Na1 P00S 135.8(2) . . ?
O01Q Na1 O01K 116.3(2) . . ?
O01R Na1 Cu8 79.6(2) . . ?
O01R Na1 Cu3 31.37(19) . . ?
O01R Na1 P00J 25.54(18) . . ?
O01R Na1 P00N 129.6(3) . . ?
O01R Na1 P00S 87.2(2) . . ?
O01R Na1 O01K 150.7(3) . . ?
O01R Na1 O01N 62.1(2) . . ?
O01R Na1 O01Q 52.4(2) . . ?
P0K Na2 Cu12 135.13(16) . . ?
P00M Na2 Cu12 54.67(10) . . ?
P00M Na2 P0K 108.51(16) . . ?
P00U Na2 Cu12 56.86(11) . . ?
P00U Na2 P0K 108.41(15) . . ?
P00U Na2 P00M 109.88(18) . . ?
O01I Na2 Cu12 77.9(2) . . ?
O01I Na2 P0K 85.6(2) . . ?
O01I Na2 P00M 24.83(19) . . ?
O01I Na2 P00U 128.4(3) . . ?
O01I Na2 O01L 52.5(2) . . ?
O01I Na2 O01P 63.8(3) . . ?
O01I Na2 O01S 146.6(3) . . ?
O01I Na2 O2 111.2(4) . . ?
O01L Na2 Cu12 33.42(14) . . ?
O01L Na2 P0K 135.0(2) . . ?
O01L Na2 P00M 27.80(14) . . ?
O01L Na2 P00U 89.9(2) . . ?
O01O Na2 Cu12 30.09(18) . . ?
O01O Na2 P0K 130.1(3) . . ?
O01O Na2 P00M 84.7(2) . . ?
O01O Na2 P00U 27.93(19) . . ?
O01O Na2 O01I 107.1(3) . . ?
O01O Na2 O01L 62.2(2) . . ?
O01O Na2 O01P 148.3(3) . . ?
O01O Na2 O01S 56.8(3) . . ?
O01O Na2 O2 115.7(4) . . ?
O01O Na2 O2A 105.9(4) . . ?
O01P Na2 Cu12 134.3(2) . . ?
O01P Na2 P0K 26.91(14) . . ?
O01P Na2 P00M 88.53(19) . . ?
O01P Na2 P00U 133.9(2) . . ?
O01P Na2 O01L 116.3(2) . . ?
O01S Na2 Cu12 85.7(2) . . ?
O01S Na2 P0K 85.9(2) . . ?
O01S Na2 P00M 136.4(2) . . ?
O01S Na2 P00U 29.01(17) . . ?
O01S Na2 O01L 118.9(3) . . ?
O01S Na2 O01P 112.8(3) . . ?
O2 Na2 Cu12 135.7(4) . . ?
O2 Na2 P0K 25.8(3) . . ?
O2 Na2 P00M 132.8(3) . . ?
O2 Na2 P00U 89.1(3) . . ?
O2 Na2 O01L 155.5(4) . . ?
O2 Na2 O01P 51.2(3) . . ?
O2 Na2 O01S 62.7(4) . . ?
O7 Na2 Cu12 127.2(6) . . ?
O7 Na2 P0K 97.5(6) . . ?
O7 Na2 P00M 112.3(5) . . ?
O7 Na2 P00U 119.1(5) . . ?
O7 Na2 O01I 107.2(5) . . ?
O7 Na2 O01L 109.1(6) . . ?
O7 Na2 O01O 122.2(6) . . ?
O7 Na2 O01P 89.0(6) . . ?
O7 Na2 O01S 105.9(5) . . ?
O7 Na2 O2 92.7(7) . . ?
O7 Na2 O2A 108.9(7) . . ?
O2A Na2 Cu12 120.9(4) . . ?
O2A Na2 P0K 26.2(3) . . ?
O2A Na2 P00M 121.8(4) . . ?
O2A Na2 P00U 82.3(4) . . ?
O2A Na2 O01I 104.1(5) . . ?
O2A Na2 O01L 140.1(5) . . ?
O2A Na2 O01P 52.9(4) . . ?
O2A Na2 O01S 60.3(4) . . ?
Cu9 O01A Cu7 100.8(3) . . ?
P00N O01A Cu7 123.6(4) . . ?
P00N O01A Cu9 131.7(4) . . ?
Cu9 O01B Cu7 100.9(3) . . ?
P00U O01B Cu7 131.2(4) . . ?
P00U O01B Cu9 125.4(4) . . ?
Cu2 O01C Cu11 100.1(3) . . ?
P00S O01C Cu2 131.5(4) . . ?
P00S O01C Cu11 126.2(4) . . ?
Cu11 O01D Cu2 100.3(3) . . ?
P00M O01D Cu2 124.4(4) . . ?
P00M O01D Cu11 131.9(4) . . ?
Cu12 O01E Cu9 111.5(4) . . ?
C12 O01E Cu12 123.8(6) . . ?
C12 O01E Cu9 124.7(6) . . ?
Cu12 O01F Cu11 109.4(3) . . ?
C70 O01F Cu12 120.8(6) . . ?
C70 O01F Cu11 123.5(6) . . ?
Cu8 O01G Na1 111.7(4) . . ?
P00N O01G Cu8 133.5(5) . . ?
P00N O01G Na1 112.0(4) . . ?
Cu7 O01H Cu6 110.6(3) . . ?
C026 O01H Cu7 125.7(6) . . ?
C026 O01H Cu6 120.5(6) . . ?
Cu1 O01I Na2 110.2(4) . . ?
P00M O01I Cu1 134.1(4) . . ?
P00M O01I Na2 112.2(4) . . ?
Cu10 O01J Cu9 108.1(4) . . ?
C03O O01J Cu9 124.1(6) . . ?
C03O O01J Cu10 120.5(7) . . ?
Cu10 O01K Na1 89.6(3) . . ?
P00N O01K Cu10 128.3(4) . . ?
P00N O01K Na1 84.9(4) . . ?
Cu12 O01L Na2 88.0(3) . . ?
P00M O01L Cu12 128.0(4) . . ?
P00M O01L Na2 83.9(4) . . ?
Cu10 O01M Na1 112.7(3) . . ?
P00S O01M Cu10 132.5(4) . . ?
P00S O01M Na1 109.2(4) . . ?
Cu3 O01N Na1 95.1(3) . . ?
P00S O01N Cu3 131.9(4) . . ?
P00S O01N Na1 86.8(3) . . ?
Cu12 O01O Na2 113.0(3) . . ?
P00U O01O Cu12 134.7(5) . . ?
P00U O01O Na2 107.0(4) . . ?
Cu1 O01P Na2 92.1(3) . . ?
P0K O01P Cu1 130.5(5) . . ?
P0K O01P Na2 91.4(4) . . ?
Cu8 O01Q Na1 89.5(3) . . ?
P00J O01Q Cu8 130.3(4) . . ?
P00J O01Q Na1 87.6(4) . . ?
Cu3 O01R Na1 107.8(4) . . ?
P00J O01R Cu3 134.6(5) . . ?
P00J O01R Na1 110.1(4) . . ?
Cu6 O01S Na2 97.3(4) . . ?
P00U O01S Cu6 133.7(4) . . ?
P00U O01S Na2 87.1(4) . . ?
Cu6 O2 Na2 97.3(7) . . ?
P0K O2 Cu6 130.5(9) . . ?
P0K O2 Na2 98.9(8) . . ?
Cu5 O010 Cu4 101.4(3) . . ?
P00J O010 Cu4 125.2(4) . . ?
P00J O010 Cu5 131.2(4) . . ?
Cu11 O011 Cu10 112.6(4) . . ?
C01T O011 Cu10 122.1(5) . . ?
C01T O011 Cu11 125.2(5) . . ?
Cu1 O012 Cu4 108.8(3) . . ?
C30 O012 Cu1 121.5(5) . . ?
C30 O012 Cu4 123.1(6) . . ?
Cu2 O013 Cu1 111.7(3) . . ?
C01U O013 Cu1 122.6(5) . . ?
C01U O013 Cu2 125.2(6) . . ?
Cu8 O014 Cu5 108.5(3) . . ?
C21 O014 Cu8 120.8(6) . . ?
C21 O014 Cu5 122.8(6) . . ?
Cu3 O015 Cu4 113.4(4) . . ?
C35 O015 Cu3 123.0(6) . . ?
C35 O015 Cu4 123.4(6) . . ?
Cu6 O016 Cu5 113.1(4) . . ?
C01Y O016 Cu5 123.9(6) . . ?
C01Y O016 Cu6 122.3(6) . . ?
Cu8 O017 Cu7 112.7(3) . . ?
C16 O017 Cu7 124.8(7) . . ?
C16 O017 Cu8 122.2(6) . . ?
Cu3 O018 Cu2 109.7(3) . . ?
C42 O018 Cu3 122.6(6) . . ?
C42 O018 Cu2 124.2(6) . . ?
Cu4 O019 Cu5 100.0(3) . . ?
P0K O019 Cu4 129.6(4) . . ?
P0K O019 Cu5 125.2(4) . . ?
O011 C01T C02T 122.8(9) . . ?
O011 C01T C031 124.5(9) . . ?
C031 C01T C02T 112.6(11) . . ?
O013 C01U C01V 122.9(8) . . ?
O013 C01U C020 123.8(8) . . ?
C020 C01U C01V 113.3(8) . . ?
C01U C01V S11 118.6(7) . . ?
C02A C01V S11 118.3(8) . . ?
C02A C01V C01U 122.3(9) . . ?
O014 C21 C20 119.7(11) . . ?
O014 C21 C22 123.0(9) . . ?
C22 C21 C20 117.3(10) . . ?
O012 C30 C31 119.6(9) . . ?
C25 C30 O012 122.5(8) . . ?
C25 C30 C31 117.9(9) . . ?
O016 C01Y C02N 122.5(10) . . ?
O016 C01Y C025 121.3(9) . . ?
C025 C01Y C02N 116.2(11) . . ?
C30 C31 S11 121.7(8) . . ?
C28 C31 S11 117.6(8) . . ?
C28 C31 C30 120.4(10) . . ?
C69 C97 H97 122.1 . . ?
C64 C97 H97 122.1 . . ?
C64 C97 C69 115.8(14) . . ?
C01V C02A H02A 118.5 . . ?
C01V C02A C02W 123.0(9) . . ?
C02W C02A H02A 118.5 . . ?
C45 C44 S12 120.6(8) . . ?
C45 C44 C42 121.4(10) . . ?
C42 C44 S12 117.9(8) . . ?
C14 C15 S5 121.1(9) . . ?
C14 C15 C16 119.8(10) . . ?
C16 C15 S5 119.1(7) . . ?
C35 C32 S9 116.6(9) . . ?
C33 C32 S9 119.8(10) . . ?
C33 C32 C35 123.6(11) . . ?
O015 C35 C32 123.7(9) . . ?
O015 C35 C36 123.8(11) . . ?
C36 C35 C32 112.4(11) . . ?
C02P C02F H02F 119.0 . . ?
C02T C02F H02F 119.0 . . ?
C02T C02F C02P 122.1(11) . . ?
C15 C14 H14 118.2 . . ?
C15 C14 C13 123.5(11) . . ?
C13 C14 H14 118.2 . . ?
C43 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C43 119.2(11) . . ?
O01E C12 C11 121.7(9) . . ?
O01E C12 C8 121.9(10) . . ?
C8 C12 C11 116.2(11) . . ?
O01F C70 C63 121.1(10) . . ?
O01F C70 C71 123.1(10) . . ?
C63 C70 C71 115.8(11) . . ?
C21 C20 S6 121.5(9) . . ?
C19 C20 S6 120.6(9) . . ?
C19 C20 C21 117.2(12) . . ?
C40 C43 S10 115.3(9) . . ?
C40 C43 C42 125.1(9) . . ?
C42 C43 S10 119.5(7) . . ?
C16 C17 S6 118.6(7) . . ?
C18 C17 S6 119.1(9) . . ?
C18 C17 C16 121.7(10) . . ?
C01Y C02N S7 119.5(9) . . ?
C03D C02N S7 118.0(9) . . ?
C03D C02N C01Y 122.4(11) . . ?
C03G C02O S7 117.6(8) . . ?
C026 C02O S7 121.5(7) . . ?
C026 C02O C03G 120.6(9) . . ?
C02F C02P C108 122.2(11) . . ?
C034 C02P C02F 118.3(11) . . ?
C034 C02P C108 119.4(12) . . ?
C21 C22 S8 118.9(8) . . ?
C23 C22 S8 118.4(10) . . ?
C23 C22 C21 122.7(11) . . ?
C03X C02R H02R 118.8 . . ?
C03X C02R C027 122.4(10) . . ?
C027 C02R H02R 118.8 . . ?
C12 C11 S4 119.8(9) . . ?
C10 C11 S4 120.5(8) . . ?
C10 C11 C12 119.7(11) . . ?
C01T C02T S2 118.1(9) . . ?
C02F C02T S2 119.2(8) . . ?
C02F C02T C01T 122.5(11) . . ?
C31 C28 H28 120.1 . . ?
C31 C28 C27 119.9(10) . . ?
C27 C28 H28 120.1 . . ?
C40 C39 C46 123.9(11) . . ?
C40 C39 C45 116.1(10) . . ?
C45 C39 C46 120.0(10) . . ?
C02A C02W C52 124.0(10) . . ?
C028 C02W C02A 114.6(8) . . ?
C028 C02W C52 121.4(10) . . ?
C03J C02X H02X 121.1 . . ?
C025 C02X H02X 121.1 . . ?
C025 C02X C03J 117.8(12) . . ?
C73 C72 H72 121.3 . . ?
C71 C72 H72 121.3 . . ?
C71 C72 C73 117.5(12) . . ?
C9 C7 H7 117.7 . . ?
C8 C7 H7 117.7 . . ?
C8 C7 C9 124.6(11) . . ?
C34 C103 H103 115.8 . . ?
C69 C103 H103 115.8 . . ?
C69 C103 C34 128.3(18) . . ?
C14 C13 C18 116.8(9) . . ?
C14 C13 C041 119.4(12) . . ?
C18 C13 C041 123.8(12) . . ?
C70 C63 S3 120.4(9) . . ?
C74 C63 S3 117.2(11) . . ?
C74 C63 C70 121.9(12) . . ?
C02N C03D H03D 119.0 . . ?
C02N C03D C03J 122.0(12) . . ?
C03J C03D H03D 119.0 . . ?
C03Z C03E H03E 118.8 . . ?
C81 C03E H03E 118.8 . . ?
C81 C03E C03Z 122.5(13) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.2(13) . . ?
C02O C03G H03G 118.5 . . ?
C03X C03G C02O 122.9(11) . . ?
C03X C03G H03G 118.5 . . ?
C02X C03J C123 116.6(15) . . ?
C03D C03J C02X 118.6(11) . . ?
C03D C03J C123 124.8(15) . . ?
C03O C03K S1 119.6(10) . . ?
C83 C03K S1 119.6(9) . . ?
C83 C03K C03O 120.7(11) . . ?
C02W C52 C51 107.2(11) . . ?
C50 C52 C02W 112.1(11) . . ?
C50 C52 C51 114.7(13) . . ?
C50 C52 C53 103.7(15) . . ?
C53 C52 C02W 111.6(10) . . ?
C53 C52 C51 107.5(13) . . ?
O01J C03O C03K 122.1(11) . . ?
O01J C03O C03Z 123.8(10) . . ?
C03Z C03O C03K 114.1(11) . . ?
C39 C46 C47 111.2(10) . . ?
C39 C46 C49 108.4(11) . . ?
C47 C46 C49 107.3(11) . . ?
C48 C46 C39 113.5(10) . . ?
C48 C46 C47 112.5(13) . . ?
C48 C46 C49 103.3(12) . . ?
C22 C23 H23 118.0 . . ?
C22 C23 C24 124.1(14) . . ?
C24 C23 H23 118.0 . . ?
C63 C74 H74 119.4 . . ?
C63 C74 C73 121.3(12) . . ?
C73 C74 H74 119.4 . . ?
C7 C9 C1 125.4(12) . . ?
C10 C9 C7 113.7(11) . . ?
C10 C9 C1 120.8(12) . . ?
C20 C19 H19 117.8 . . ?
C20 C19 C24 124.5(12) . . ?
C24 C19 H19 117.8 . . ?
C72 C73 C124 117.2(13) . . ?
C74 C73 C72 119.4(11) . . ?
C74 C73 C124 123.3(14) . . ?
C02R C03X C04G 123.2(12) . . ?
C03G C03X C02R 115.7(10) . . ?
C03G C03X C04G 120.9(13) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C03E C03Z S4 118.8(10) . . ?
C03E C03Z C03O 124.0(11) . . ?
C03O C03Z S4 117.2(9) . . ?
C103 C34 H34 120.8 . . ?
C103 C34 C105 118.4(18) . . ?
C105 C34 H34 120.8 . . ?
C52 C50 H50A 109.5 . . ?
C52 C50 H50B 109.5 . . ?
C52 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C03X C04G C05H 101.8(13) . . ?
C77 C04G C03X 114.2(13) . . ?
C77 C04G C05H 103.1(14) . . ?
C77 C04G C052 118.1(15) . . ?
C052 C04G C03X 113.0(12) . . ?
C052 C04G C05H 104.0(15) . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 107.7 . . ?
C52 C51 H51C 110.2 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C120 C123 C03J 110.1(17) . . ?
C120 C123 C121 110(2) . . ?
C120 C123 C122 114.2(17) . . ?
C121 C123 C03J 103.5(14) . . ?
C121 C123 C122 105(2) . . ?
C122 C123 C03J 113.6(17) . . ?
C46 C48 H48A 107.4 . . ?
C46 C48 H48B 111.0 . . ?
C46 C48 H48C 110.0 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C108 C115 H11A 109.3 . . ?
C108 C115 H11B 111.2 . . ?
C108 C115 H11C 107.9 . . ?
C34 C105 H105 120.8 . . ?
C64 C105 C34 118.5(15) . . ?
C64 C105 H105 120.8 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C108 C112 H11D 108.1 . . ?
C108 C112 H11E 110.6 . . ?
C108 C112 H11F 109.7 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.1 . . ?
C52 C53 H53C 108.4 . . ?
H53A C53 H53B 109.4 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C04G C05H H05A 109.5 . . ?
C04G C05H H05B 109.5 . . ?
C04G C05H H05C 109.5 . . ?
H05A C05H H05B 109.5 . . ?
H05A C05H H05C 109.5 . . ?
H05B C05H H05C 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C108 C114 H11G 109.5 . . ?
C108 C114 H11H 109.5 . . ?
C108 C114 H11I 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
C97 C69 H69 122.2 . . ?
C103 C69 C97 115.7(16) . . ?
C103 C69 H69 122.2 . . ?
C110 C109 H109 120.0 . . ?
C110 C109 C41 120.0 . . ?
C41 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C119 C110 C109 120.0 . . ?
C119 C110 H110 120.0 . . ?
C110 C119 H119 120.0 . . ?
C110 C119 C5 120.0 . . ?
C5 C119 H119 120.0 . . ?
C119 C5 H5 120.0 . . ?
C6 C5 C119 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C41 120.0 . . ?
C41 C6 H6 120.0 . . ?
C109 C41 P00U 119.4(7) . . ?
C6 C41 P00U 120.6(7) . . ?
C6 C41 C109 120.0 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H11J C111 H11K 109.5 . . ?
H11J C111 H11L 109.5 . . ?
H11K C111 H11L 109.5 . . ?
C55 C111 H11J 109.5 . . ?
C55 C111 H11K 109.5 . . ?
C55 C111 H11L 109.5 . . ?
C04G C77 H77A 109.5 . . ?
C04G C77 H77B 109.5 . . ?
C04G C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
H78A C78 H78B 109.4 . . ?
H78A C78 H78C 109.4 . . ?
H78B C78 H78C 109.5 . . ?
C100 C78 H78A 102.9 . . ?
C100 C78 H78B 110.5 . . ?
C100 C78 H78C 114.8 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C100 C79 H79A 109.5 . . ?
C100 C79 H79B 109.5 . . ?
C100 C79 H79C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C100 C80 H80A 109.5 . . ?
C100 C80 H80B 109.5 . . ?
C100 C80 H80C 109.5 . . ?
C03E C81 C55 130.4(14) . . ?
C03E C81 C83 118.0(14) . . ?
C83 C81 C55 111.1(13) . . ?
C56 C55 C111 129(2) . . ?
C56 C55 C81 116.6(16) . . ?
C56 C55 C58 95(2) . . ?
C111 C55 C81 110.3(18) . . ?
C111 C55 C58 99.1(7) . . ?
C58 C55 C81 95.5(18) . . ?
C01U C020 S12 118.6(6) . . ?
C01U C020 C028 124.2(9) . . ?
C028 C020 S12 117.2(8) . . ?
C03K C83 C81 120.5(12) . . ?
C03K C83 H83 119.7 . . ?
C81 C83 H83 119.7 . . ?
C85 C84 P0K 123.8(10) . . ?
C85 C84 C60 120.0 . . ?
C60 C84 P0K 116.2(10) . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C98 120.0 . . ?
C98 C86 H86 120.0 . . ?
C86 C98 H98 120.0 . . ?
C86 C98 C57 120.0 . . ?
C57 C98 H98 120.0 . . ?
C98 C57 H57 120.0 . . ?
C98 C57 C60 120.0 . . ?
C60 C57 H57 120.0 . . ?
C84 C60 H60 120.0 . . ?
C57 C60 C84 120.0 . . ?
C57 C60 H60 120.0 . . ?
C35 C36 S10 117.5(9) . . ?
C37 C36 S10 117.4(9) . . ?
C37 C36 C35 125.0(11) . . ?
C30 C25 S9 119.6(8) . . ?
C30 C25 C26 123.1(10) . . ?
C26 C25 S9 117.3(9) . . ?
O017 C16 C15 121.3(10) . . ?
O017 C16 C17 122.4(10) . . ?
C15 C16 C17 116.1(8) . . ?
C44 C45 C39 124.5(10) . . ?
C44 C45 H45 117.7 . . ?
C39 C45 H45 117.7 . . ?
C01Y C025 S8 120.9(8) . . ?
C01Y C025 C02X 122.8(11) . . ?
C02X C025 S8 116.2(9) . . ?
O01H C026 C02O 122.3(9) . . ?
O01H C026 C027 120.8(9) . . ?
C02O C026 C027 117.0(8) . . ?
C02R C027 S5 118.4(9) . . ?
C026 C027 S5 120.4(8) . . ?
C026 C027 C02R 121.1(10) . . ?
C02W C028 C020 122.4(10) . . ?
C02W C028 H028 118.8 . . ?
C020 C028 H028 118.8 . . ?
O018 C42 C44 124.5(9) . . ?
O018 C42 C43 122.5(8) . . ?
C44 C42 C43 112.9(9) . . ?
C104 C29 H29 120.0 . . ?
C104 C29 C54 120.0 . . ?
C54 C29 H29 120.0 . . ?
C29 C104 P00S 121.7(5) . . ?
C106 C104 P00S 118.3(5) . . ?
C106 C104 C29 120.0 . . ?
C104 C106 H106 120.0 . . ?
C104 C106 C102 120.0 . . ?
C102 C106 H106 120.0 . . ?
C106 C102 H102 120.0 . . ?
C101 C102 C106 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C102 C101 C54 120.0 . . ?
C54 C101 H101 120.0 . . ?
C29 C54 H54 120.0 . . ?
C101 C54 C29 120.0 . . ?
C101 C54 H54 120.0 . . ?
C01T C031 S1 117.6(10) . . ?
C034 C031 S1 119.0(9) . . ?
C034 C031 C01T 123.4(10) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(11) . . ?
C38 C37 H37 119.6 . . ?
C78 C100 C79 109.7(17) . . ?
C78 C100 C27 104.3(15) . . ?
C79 C100 C27 103.9(15) . . ?
C80 C100 C78 109(2) . . ?
C80 C100 C79 117.2(19) . . ?
C80 C100 C27 112.2(15) . . ?
C70 C71 S2 117.7(9) . . ?
C72 C71 S2 118.1(10) . . ?
C72 C71 C70 124.2(11) . . ?
C02P C034 C031 120.9(11) . . ?
C02P C034 H034 119.5 . . ?
C031 C034 H034 119.5 . . ?
C12 C8 S3 119.8(10) . . ?
C7 C8 S3 119.2(9) . . ?
C7 C8 C12 121.0(10) . . ?
C17 C18 C13 122.2(11) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C11 C10 C9 124.8(11) . . ?
C11 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C38 119.2(12) . . ?
C38 C33 H33 120.4 . . ?
C28 C27 C100 122.4(11) . . ?
C26 C27 C28 119.3(12) . . ?
C26 C27 C100 118.0(13) . . ?
C117 C041 C13 112.1(12) . . ?
C117 C041 C118 98.1(15) . . ?
C117 C041 C99 114.0(14) . . ?
C118 C041 C13 119.2(13) . . ?
C118 C041 C99 100.2(14) . . ?
C99 C041 C13 112.2(13) . . ?
C82 C107 P00J 122.6(8) . . ?
C82 C107 C88 120.0 . . ?
C88 C107 P00J 117.4(8) . . ?
C107 C82 H82 120.0 . . ?
C107 C82 C87 120.0 . . ?
C87 C82 H82 120.0 . . ?
C82 C87 H87 120.0 . . ?
C96 C87 C82 120.0 . . ?
C96 C87 H87 120.0 . . ?
C87 C96 H96 120.0 . . ?
C87 C96 C89 120.0 . . ?
C89 C96 H96 120.0 . . ?
C96 C89 H89 120.0 . . ?
C88 C89 C96 120.0 . . ?
C88 C89 H89 120.0 . . ?
C107 C88 H88 120.0 . . ?
C89 C88 C107 120.0 . . ?
C89 C88 H88 120.0 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C124 C59 H59A 107.1 . . ?
C124 C59 H59B 112.6 . . ?
C124 C59 H59C 108.6 . . ?
C37 C38 C33 119.1(12) . . ?
C37 C38 C65 124.2(14) . . ?
C33 C38 C65 116.6(14) . . ?
C123 C120 H12A 111.7 . . ?
C123 C120 H12B 109.2 . . ?
C123 C120 H12C 107.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.4 . . ?
H12B C120 H12C 109.5 . . ?
C123 C121 H12D 108.8 . . ?
C123 C121 H12E 106.5 . . ?
C123 C121 H12F 113.1 . . ?
H12D C121 H12E 109.4 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.4 . . ?
C115 C108 C02P 110.5(14) . . ?
C115 C108 C112 106.9(16) . . ?
C115 C108 C114 106.6(14) . . ?
C112 C108 C02P 113.3(12) . . ?
C112 C108 C114 108.8(15) . . ?
C114 C108 C02P 110.4(14) . . ?
C123 C122 H12G 109.5 . . ?
C123 C122 H12H 109.5 . . ?
C123 C122 H12I 109.5 . . ?
H12G C122 H12H 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 111.1 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 107.8 . . ?
C23 C24 C19 113.9(14) . . ?
C23 C24 C76 119.5(18) . . ?
C19 C24 C76 124.6(17) . . ?
C9 C1 C2 112.0(14) . . ?
C4 C1 C9 109.3(16) . . ?
C4 C1 C2 99.2(16) . . ?
C4 C1 C3 118.0(17) . . ?
C3 C1 C9 114.0(16) . . ?
C3 C1 C2 103.1(16) . . ?
C113 C76 C24 112(2) . . ?
C113 C76 C75 107(2) . . ?
C75 C76 C24 107(2) . . ?
C125 C76 C24 101.7(19) . . ?
C125 C76 C113 115(3) . . ?
C125 C76 C75 113(3) . . ?
C68 C65 C38 110.0(15) . . ?
C68 C65 C67 100.3(15) . . ?
C66 C65 C68 108(2) . . ?
C66 C65 C38 107.9(16) . . ?
C66 C65 C67 118.0(19) . . ?
C67 C65 C38 111.9(16) . . ?
C041 C117 H11M 109.5 . . ?
C041 C117 H11N 109.5 . . ?
C041 C117 H11O 109.5 . . ?
H11M C117 H11N 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C04G C052 H05D 109.5 . . ?
C04G C052 H05E 109.5 . . ?
C04G C052 H05F 109.5 . . ?
H05D C052 H05E 109.5 . . ?
H05D C052 H05F 109.5 . . ?
H05E C052 H05F 109.5 . . ?
C041 C118 H11P 111.9 . . ?
C041 C118 H11Q 113.5 . . ?
C041 C118 H11R 102.7 . . ?
H11P C118 H11Q 109.4 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
C041 C99 H99A 109.5 . . ?
C041 C99 H99B 109.5 . . ?
C041 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C124 C61 H61A 109.5 . . ?
C124 C61 H61B 109.5 . . ?
C124 C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C124 C62 H62A 109.5 . . ?
C124 C62 H62B 109.5 . . ?
C124 C62 H62C 109.5 . . ?
C59 C124 C73 108.9(16) . . ?
C61 C124 C73 115.5(18) . . ?
C61 C124 C59 99.2(14) . . ?
C61 C124 C62 107.7(19) . . ?
C62 C124 C73 114.0(15) . . ?
C62 C124 C59 111(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C97 C64 P00M 116.4(11) . . ?
C105 C64 P00M 120.5(9) . . ?
C105 C64 C97 123.1(11) . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C91 C90 P00N 121.8(6) . . ?
C91 C90 C95 120.0 . . ?
C95 C90 P00N 118.1(6) . . ?
C90 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C90 C95 H95 120.0 . . ?
C94 C95 C90 120.0 . . ?
C94 C95 H95 120.0 . . ?
Cu6 O2A Na2 115.4(7) . . ?
P0K O2A Cu6 130.4(9) . . ?
P0K O2A Na2 112.5(7) . . ?
C76 C113 H11S 110.0 . . ?
C76 C113 H11T 115.0 . . ?
C76 C113 H11U 103.2 . . ?
H11S C113 H11T 109.5 . . ?
H11S C113 H11U 109.5 . . ?
H11T C113 H11U 109.5 . . ?
C76 C75 H75A 115.5 . . ?
C76 C75 H75B 102.0 . . ?
C76 C75 H75C 110.7 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 C125 H12J 138.1 . . ?
C76 C125 H12K 93.9 . . ?
C76 C125 H12L 93.7 . . ?
H12J C125 H12K 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 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
Cu12 S3 C63 C70 -3.9(9) . . . . ?
Cu12 S3 C63 C74 167.8(10) . . . . ?
Cu12 S3 C8 C12 0.9(10) . . . . ?
Cu12 S3 C8 C7 -176.3(10) . . . . ?
Cu12 O01E C12 C11 172.0(8) . . . . ?
Cu12 O01E C12 C8 -3.2(15) . . . . ?
Cu12 O01F C70 C63 21.1(13) . . . . ?
Cu12 O01F C70 C71 -160.2(8) . . . . ?
Cu7 S5 C15 C14 178.5(9) . . . . ?
Cu7 S5 C15 C16 -3.3(9) . . . . ?
Cu7 S5 C027 C02R 179.8(8) . . . . ?
Cu7 S5 C027 C026 3.4(9) . . . . ?
Cu7 O01H C026 C02O 173.0(8) . . . . ?
Cu7 O01H C026 C027 -5.3(13) . . . . ?
Cu7 O017 C16 C15 -3.2(13) . . . . ?
Cu7 O017 C16 C17 -179.0(7) . . . . ?
Cu9 S4 C11 C12 -1.5(9) . . . . ?
Cu9 S4 C11 C10 179.3(10) . . . . ?
Cu9 S4 C03Z C03E -173.4(9) . . . . ?
Cu9 S4 C03Z C03O 7.7(8) . . . . ?
Cu9 O01E C12 C11 -5.0(15) . . . . ?
Cu9 O01E C12 C8 179.8(8) . . . . ?
Cu9 O01J C03O C03K 166.5(8) . . . . ?
Cu9 O01J C03O C03Z -10.4(14) . . . . ?
Cu1 S11 C01V C01U -3.1(8) . . . . ?
Cu1 S11 C01V C02A -172.9(8) . . . . ?
Cu1 S11 C31 C30 -6.3(8) . . . . ?
Cu1 S11 C31 C28 167.9(8) . . . . ?
Cu1 O012 C30 C31 18.9(11) . . . . ?
Cu1 O012 C30 C25 -160.7(7) . . . . ?
Cu1 O013 C01U C01V -8.7(13) . . . . ?
Cu1 O013 C01U C020 171.5(7) . . . . ?
Cu8 S6 C20 C21 -4.8(9) . . . . ?
Cu8 S6 C20 C19 165.3(11) . . . . ?
Cu8 S6 C17 C16 -1.4(8) . . . . ?
Cu8 S6 C17 C18 -172.8(9) . . . . ?
Cu8 O014 C21 C20 22.5(12) . . . . ?
Cu8 O014 C21 C22 -158.6(8) . . . . ?
Cu8 O017 C16 C15 170.1(7) . . . . ?
Cu8 O017 C16 C17 -5.7(13) . . . . ?
Cu3 S10 C43 C40 178.6(8) . . . . ?
Cu3 S10 C43 C42 -5.3(8) . . . . ?
Cu3 S10 C36 C35 0.9(7) . . . . ?
Cu3 S10 C36 C37 -175.3(8) . . . . ?
Cu3 O015 C35 C32 172.6(6) . . . . ?
Cu3 O015 C35 C36 -3.8(11) . . . . ?
Cu3 O018 C42 C44 -162.4(8) . . . . ?
Cu3 O018 C42 C43 13.2(13) . . . . ?
Cu2 S12 C44 C45 180.0(8) . . . . ?
Cu2 S12 C44 C42 4.4(8) . . . . ?
Cu2 S12 C020 C01U -2.2(8) . . . . ?
Cu2 S12 C020 C028 178.5(8) . . . . ?
Cu2 O013 C01U C01V -179.9(7) . . . . ?
Cu2 O013 C01U C020 0.4(13) . . . . ?
Cu2 O018 C42 C44 -5.5(13) . . . . ?
Cu2 O018 C42 C43 170.1(7) . . . . ?
Cu4 S9 C32 C35 0.1(7) . . . . ?
Cu4 S9 C32 C33 179.1(8) . . . . ?
Cu4 S9 C25 C30 5.7(8) . . . . ?
Cu4 S9 C25 C26 -171.3(8) . . . . ?
Cu4 O012 C30 C31 167.4(6) . . . . ?
Cu4 O012 C30 C25 -12.2(12) . . . . ?
Cu4 O015 C35 C32 -2.6(11) . . . . ?
Cu4 O015 C35 C36 -179.0(6) . . . . ?
Cu5 S8 C22 C21 6.5(9) . . . . ?
Cu5 S8 C22 C23 -171.3(10) . . . . ?
Cu5 S8 C025 C01Y 0.6(8) . . . . ?
Cu5 S8 C025 C02X 177.0(8) . . . . ?
Cu5 O014 C21 C20 168.0(7) . . . . ?
Cu5 O014 C21 C22 -13.0(13) . . . . ?
Cu5 O016 C01Y C02N -177.3(7) . . . . ?
Cu5 O016 C01Y C025 1.5(12) . . . . ?
Cu10 S1 C03K C03O -6.9(9) . . . . ?
Cu10 S1 C03K C83 168.5(9) . . . . ?
Cu10 S1 C031 C01T 0.3(9) . . . . ?
Cu10 S1 C031 C034 -177.5(10) . . . . ?
Cu10 O01J C03O C03K 20.0(14) . . . . ?
Cu10 O01J C03O C03Z -156.9(8) . . . . ?
Cu10 O011 C01T C02T 171.7(8) . . . . ?
Cu10 O011 C01T C031 -4.2(15) . . . . ?
Cu11 S2 C02T C01T -2.1(9) . . . . ?
Cu11 S2 C02T C02F -176.6(10) . . . . ?
Cu11 S2 C71 C70 4.5(8) . . . . ?
Cu11 S2 C71 C72 -174.2(9) . . . . ?
Cu11 O01F C70 C63 170.1(8) . . . . ?
Cu11 O01F C70 C71 -11.2(14) . . . . ?
Cu11 O011 C01T C02T -4.5(15) . . . . ?
Cu11 O011 C01T C031 179.6(8) . . . . ?
Cu6 S7 C02N C01Y 1.9(8) . . . . ?
Cu6 S7 C02N C03D -176.4(9) . . . . ?
Cu6 S7 C02O C03G 172.4(8) . . . . ?
Cu6 S7 C02O C026 -1.4(9) . . . . ?
Cu6 O01H C026 C02O 15.4(13) . . . . ?
Cu6 O01H C026 C027 -162.9(8) . . . . ?
Cu6 O016 C01Y C02N -7.4(12) . . . . ?
Cu6 O016 C01Y C025 171.4(7) . . . . ?
Cl3 Cu6 O2A P0K 96.2(12) . . . . ?
Cl3 Cu6 O2A Na2 -99.7(7) . . . . ?
S10 C43 C42 O018 -2.8(14) . . . . ?
S10 C43 C42 C44 173.2(7) . . . . ?
S10 C36 C37 C38 176.8(9) . . . . ?
S11 C01V C02A C02W 172.1(8) . . . . ?
S11 C31 C28 C27 -176.8(9) . . . . ?
S7 Cu6 O2A P0K -64.1(13) . . . . ?
S7 Cu6 O2A Na2 100.0(7) . . . . ?
S7 C02N C03D C03J 175.4(10) . . . . ?
S7 C02O C03G C03X -175.3(10) . . . . ?
S7 C02O C026 O01H -7.7(14) . . . . ?
S7 C02O C026 C027 170.7(7) . . . . ?
S12 C44 C45 C39 -176.6(9) . . . . ?
S12 C44 C42 O018 -0.8(14) . . . . ?
S12 C44 C42 C43 -176.8(7) . . . . ?
S12 C020 C028 C02W -179.5(9) . . . . ?
S6 C20 C19 C24 -174.7(13) . . . . ?
S6 C17 C16 O017 4.5(14) . . . . ?
S6 C17 C16 C15 -171.5(8) . . . . ?
S6 C17 C18 C13 172.1(9) . . . . ?
S9 C32 C35 O015 1.3(11) . . . . ?
S9 C32 C35 C36 178.1(6) . . . . ?
S9 C32 C33 C38 -179.0(8) . . . . ?
S8 C22 C23 C24 -178.7(13) . . . . ?
S1 C03K C03O O01J -5.6(15) . . . . ?
S1 C03K C03O C03Z 171.5(8) . . . . ?
S1 C03K C83 C81 -174.6(9) . . . . ?
S1 C031 C034 C02P 176.2(10) . . . . ?
S5 C15 C14 C13 -179.8(9) . . . . ?
S5 C15 C16 O017 4.6(14) . . . . ?
S5 C15 C16 C17 -179.3(8) . . . . ?
S3 C63 C74 C73 -173.9(10) . . . . ?
S4 C11 C10 C9 179.1(10) . . . . ?
P00J C107 C82 C87 -179.0(8) . . . . ?
P00J C107 C88 C89 179.1(8) . . . . ?
P0K C84 C85 C86 -178.6(9) . . . . ?
P0K C84 C60 C57 178.7(8) . . . . ?
P00N C90 C91 C92 -175.6(7) . . . . ?
P00N C90 C95 C94 175.7(7) . . . . ?
P00S C104 C106 C102 179.4(8) . . . . ?
Na1 P00J O01Q Cu8 87.4(7) . . . . ?
Na1 P00J O01R Cu3 -145.1(11) . . . . ?
Na1 P00J O010 Cu4 82.6(5) . . . . ?
Na1 P00J O010 Cu5 -77.6(6) . . . . ?
Na1 P00J C107 C82 -27.5(8) . . . . ?
Na1 P00J C107 C88 153.4(4) . . . . ?
Na1 P00N O01A Cu7 81.8(4) . . . . ?
Na1 P00N O01A Cu9 -71.3(6) . . . . ?
Na1 P00N O01G Cu8 -158.9(9) . . . . ?
Na1 P00N O01K Cu10 85.4(6) . . . . ?
Na1 P00N C90 C91 -21.6(7) . . . . ?
Na1 P00N C90 C95 162.8(4) . . . . ?
Na1 P00S O01C Cu2 -77.3(6) . . . . ?
Na1 P00S O01C Cu11 82.4(6) . . . . ?
Na1 P00S O01M Cu10 -151.0(8) . . . . ?
Na1 P00S O01N Cu3 93.9(6) . . . . ?
Na1 P00S C104 C29 160.4(5) . . . . ?
Na1 P00S C104 C106 -19.0(8) . . . . ?
Na2 Cu6 O2A P0K -164.1(18) . . . . ?
Na2 P0K O01P Cu1 94.0(7) . . . . ?
Na2 P0K O2 Cu6 -107.8(16) . . . . ?
Na2 P0K O019 Cu4 -71.3(6) . . . . ?
Na2 P0K O019 Cu5 77.7(5) . . . . ?
Na2 P0K C84 C85 -20.2(8) . . . . ?
Na2 P0K C84 C60 161.2(5) . . . . ?
Na2 P0K O2A Cu6 164.5(18) . . . . ?
Na2 P00M O01D Cu2 82.2(5) . . . . ?
Na2 P00M O01D Cu11 -73.2(6) . . . . ?
Na2 P00M O01I Cu1 -156.3(8) . . . . ?
Na2 P00M O01L Cu12 82.7(6) . . . . ?
Na2 P00M C64 C97 -20.1(12) . . . . ?
Na2 P00M C64 C105 158.2(9) . . . . ?
Na2 P00U O01B Cu7 -77.5(6) . . . . ?
Na2 P00U O01B Cu9 81.2(6) . . . . ?
Na2 P00U O01O Cu12 -151.2(9) . . . . ?
Na2 P00U O01S Cu6 97.3(8) . . . . ?
Na2 P00U C41 C109 -17.2(9) . . . . ?
Na2 P00U C41 C6 161.9(5) . . . . ?
O01A P00N O01G Cu8 -41.4(8) . . . . ?
O01A P00N O01G Na1 117.4(4) . . . . ?
O01A P00N O01K Cu10 -35.6(7) . . . . ?
O01A P00N O01K Na1 -121.0(3) . . . . ?
O01A P00N C90 C91 143.9(5) . . . . ?
O01A P00N C90 C95 -31.8(6) . . . . ?
O01B P00U O01O Cu12 -33.2(8) . . . . ?
O01B P00U O01O Na2 118.0(4) . . . . ?
O01B P00U O01S Cu6 -23.0(9) . . . . ?
O01B P00U O01S Na2 -120.3(3) . . . . ?
O01B P00U C41 C109 149.5(6) . . . . ?
O01B P00U C41 C6 -31.4(7) . . . . ?
O01C P00S O01M Cu10 -34.6(7) . . . . ?
O01C P00S O01M Na1 116.3(4) . . . . ?
O01C P00S O01N Cu3 -25.4(7) . . . . ?
O01C P00S O01N Na1 -119.3(3) . . . . ?
O01C P00S C104 C29 -32.2(7) . . . . ?
O01C P00S C104 C106 148.4(6) . . . . ?
O01D P00M O01I Cu1 -39.3(7) . . . . ?
O01D P00M O01I Na2 117.0(4) . . . . ?
O01D P00M O01L Cu12 -37.6(8) . . . . ?
O01D P00M O01L Na2 -120.3(3) . . . . ?
O01D P00M C64 C97 143.4(9) . . . . ?
O01D P00M C64 C105 -38.3(11) . . . . ?
O01E C12 C11 S4 4.1(15) . . . . ?
O01E C12 C11 C10 -176.7(11) . . . . ?
O01E C12 C8 S3 1.0(16) . . . . ?
O01E C12 C8 C7 178.2(11) . . . . ?
O01F C70 C63 S3 -8.7(15) . . . . ?
O01F C70 C63 C74 180.0(11) . . . . ?
O01F C70 C71 S2 2.4(14) . . . . ?
O01F C70 C71 C72 -179.1(10) . . . . ?
O01G P00N O01A Cu7 33.9(6) . . . . ?
O01G P00N O01A Cu9 -119.2(6) . . . . ?
O01G P00N O01K Cu10 91.5(6) . . . . ?
O01G P00N O01K Na1 6.1(4) . . . . ?
O01G P00N C90 C91 22.0(6) . . . . ?
O01G P00N C90 C95 -153.6(6) . . . . ?
O01H Cu6 O2A P0K 118.1(12) . . . . ?
O01H Cu6 O2A Na2 -77.8(14) . . . . ?
O01H C026 C027 S5 -0.2(13) . . . . ?
O01H C026 C027 C02R -176.4(10) . . . . ?
O01I P00M O01D Cu2 34.6(6) . . . . ?
O01I P00M O01D Cu11 -120.8(6) . . . . ?
O01I P00M O01L Cu12 88.8(7) . . . . ?
O01I P00M O01L Na2 6.2(4) . . . . ?
O01I P00M C64 C97 23.3(11) . . . . ?
O01I P00M C64 C105 -158.4(10) . . . . ?
O01J C03O C03Z S4 -1.0(15) . . . . ?
O01J C03O C03Z C03E -179.8(11) . . . . ?
O01K P00N O01A Cu7 158.6(4) . . . . ?
O01K P00N O01A Cu9 5.4(7) . . . . ?
O01K P00N O01G Cu8 -167.2(6) . . . . ?
O01K P00N O01G Na1 -8.4(5) . . . . ?
O01K P00N C90 C91 -96.8(6) . . . . ?
O01K P00N C90 C95 87.5(6) . . . . ?
O01L P00M O01D Cu2 159.8(5) . . . . ?
O01L P00M O01D Cu11 4.4(7) . . . . ?
O01L P00M O01I Cu1 -164.7(5) . . . . ?
O01L P00M O01I Na2 -8.4(5) . . . . ?
O01L P00M C64 C97 -97.9(10) . . . . ?
O01L P00M C64 C105 80.4(11) . . . . ?
O01M P00S O01C Cu2 -126.4(5) . . . . ?
O01M P00S O01C Cu11 33.3(7) . . . . ?
O01M P00S O01N Cu3 99.9(6) . . . . ?
O01M P00S O01N Na1 5.9(4) . . . . ?
O01M P00S C104 C29 -154.3(6) . . . . ?
O01M P00S C104 C106 26.4(7) . . . . ?
O01N P00S O01C Cu2 -4.8(7) . . . . ?
O01N P00S O01C Cu11 155.0(5) . . . . ?
O01N P00S O01M Cu10 -158.7(5) . . . . ?
O01N P00S O01M Na1 -7.7(5) . . . . ?
O01N P00S C104 C29 88.0(6) . . . . ?
O01N P00S C104 C106 -91.3(6) . . . . ?
O01O P00U O01B Cu7 -127.8(6) . . . . ?
O01O P00U O01B Cu9 30.9(7) . . . . ?
O01O P00U O01S Cu6 101.9(8) . . . . ?
O01O P00U O01S Na2 4.6(4) . . . . ?
O01O P00U C41 C109 29.4(8) . . . . ?
O01O P00U C41 C6 -151.5(6) . . . . ?
O01P P0K O2 Cu6 -133.0(12) . . . . ?
O01P P0K O2 Na2 -25.3(8) . . . . ?
O01P P0K O019 Cu4 0.7(8) . . . . ?
O01P P0K O019 Cu5 149.8(5) . . . . ?
O01P P0K C84 C85 -92.7(8) . . . . ?
O01P P0K C84 C60 88.7(8) . . . . ?
O01P P0K O2A Cu6 174.3(10) . . . . ?
O01P P0K O2A Na2 9.8(9) . . . . ?
O01Q P00J O01R Cu3 -156.7(8) . . . . ?
O01Q P00J O01R Na1 -11.6(6) . . . . ?
O01Q P00J O010 Cu4 156.0(5) . . . . ?
O01Q P00J O010 Cu5 -4.2(8) . . . . ?
O01Q P00J C107 C82 -103.8(6) . . . . ?
O01Q P00J C107 C88 77.1(7) . . . . ?
O01R P00J O01Q Cu8 96.3(7) . . . . ?
O01R P00J O01Q Na1 8.9(5) . . . . ?
O01R P00J O010 Cu4 33.2(7) . . . . ?
O01R P00J O010 Cu5 -127.1(6) . . . . ?
O01R P00J C107 C82 15.1(7) . . . . ?
O01R P00J C107 C88 -164.0(5) . . . . ?
O01S Cu6 O2A P0K -162.1(12) . . . . ?
O01S Cu6 O2A Na2 2.0(7) . . . . ?
O01S P00U O01B Cu7 -5.2(7) . . . . ?
O01S P00U O01B Cu9 153.5(5) . . . . ?
O01S P00U O01O Cu12 -157.1(6) . . . . ?
O01S P00U O01O Na2 -5.9(5) . . . . ?
O01S P00U C41 C109 -91.0(7) . . . . ?
O01S P00U C41 C6 88.1(7) . . . . ?
O2 P0K O01P Cu1 117.4(10) . . . . ?
O2 P0K O01P Na2 23.5(8) . . . . ?
O2 P0K O019 Cu4 -139.5(10) . . . . ?
O2 P0K O019 Cu5 9.5(11) . . . . ?
O2 P0K C84 C85 18.5(8) . . . . ?
O2 P0K C84 C60 -160.1(9) . . . . ?
O010 P00J O01Q Cu8 -29.1(8) . . . . ?
O010 P00J O01Q Na1 -116.4(4) . . . . ?
O010 P00J O01R Cu3 -32.3(10) . . . . ?
O010 P00J O01R Na1 112.8(4) . . . . ?
O010 P00J C107 C82 134.8(6) . . . . ?
O010 P00J C107 C88 -44.2(6) . . . . ?
O011 C01T C02T S2 4.3(15) . . . . ?
O011 C01T C02T C02F 178.6(11) . . . . ?
O011 C01T C031 S1 2.1(16) . . . . ?
O011 C01T C031 C034 179.9(11) . . . . ?
O012 C30 C31 S11 -5.1(12) . . . . ?
O012 C30 C31 C28 -179.2(9) . . . . ?
O012 C30 C25 S9 1.9(13) . . . . ?
O012 C30 C25 C26 178.7(9) . . . . ?
O013 C01U C01V S11 7.7(13) . . . . ?
O013 C01U C01V C02A 177.1(9) . . . . ?
O013 C01U C020 S12 1.7(14) . . . . ?
O013 C01U C020 C028 -178.9(9) . . . . ?
O014 C21 C20 S6 -8.6(14) . . . . ?
O014 C21 C20 C19 -179.1(10) . . . . ?
O014 C21 C22 S8 1.6(14) . . . . ?
O014 C21 C22 C23 179.3(11) . . . . ?
O015 C35 C36 S10 1.3(12) . . . . ?
O015 C35 C36 C37 177.2(9) . . . . ?
O016 Cu6 O2A P0K 18.4(12) . . . . ?
O016 Cu6 O2A Na2 -177.4(7) . . . . ?
O016 C01Y C02N S7 2.5(13) . . . . ?
O016 C01Y C02N C03D -179.3(10) . . . . ?
O016 C01Y C025 S8 -1.4(13) . . . . ?
O016 C01Y C025 C02X -177.5(9) . . . . ?
O019 P0K O01P Cu1 -26.7(9) . . . . ?
O019 P0K O01P Na2 -120.6(4) . . . . ?
O019 P0K O2 Cu6 8.1(19) . . . . ?
O019 P0K O2 Na2 115.9(6) . . . . ?
O019 P0K C84 C85 139.6(6) . . . . ?
O019 P0K C84 C60 -39.0(7) . . . . ?
O019 P0K O2A Cu6 -65.7(13) . . . . ?
O019 P0K O2A Na2 129.8(6) . . . . ?
C01T C031 C034 C02P -2(2) . . . . ?
C01U C01V C02A C02W 2.6(16) . . . . ?
C01U C020 C028 C02W 1.2(17) . . . . ?
C01V S11 C31 C30 86.4(8) . . . . ?
C01V S11 C31 C28 -99.4(8) . . . . ?
C01V C01U C020 S12 -178.0(7) . . . . ?
C01V C01U C020 C028 1.3(15) . . . . ?
C01V C02A C02W C52 177.6(11) . . . . ?
C01V C02A C02W C028 0.0(15) . . . . ?
C21 C20 C19 C24 -4(2) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C30 C31 C28 C27 -2.5(16) . . . . ?
C01Y C02N C03D C03J -2.8(18) . . . . ?
C31 S11 C01V C01U -94.6(8) . . . . ?
C31 S11 C01V C02A 95.6(8) . . . . ?
C31 C30 C25 S9 -177.7(7) . . . . ?
C31 C30 C25 C26 -0.9(15) . . . . ?
C31 C28 C27 C26 5.1(18) . . . . ?
C31 C28 C27 C100 179.6(12) . . . . ?
C02A C02W C52 C50 -106.0(15) . . . . ?
C02A C02W C52 C51 127.3(12) . . . . ?
C02A C02W C52 C53 9.8(19) . . . . ?
C02A C02W C028 C020 -1.8(16) . . . . ?
C44 S12 C020 C01U 90.4(9) . . . . ?
C44 S12 C020 C028 -89.0(9) . . . . ?
C15 S5 C027 C02R 86.0(9) . . . . ?
C15 S5 C027 C026 -90.3(9) . . . . ?
C15 C14 C13 C18 -1.4(18) . . . . ?
C15 C14 C13 C041 179.0(11) . . . . ?
C32 S9 C25 C30 -88.6(9) . . . . ?
C32 S9 C25 C26 94.5(9) . . . . ?
C32 C35 C36 S10 -175.4(6) . . . . ?
C32 C35 C36 C37 0.4(13) . . . . ?
C32 C33 C38 C37 1.5(18) . . . . ?
C32 C33 C38 C65 177.3(12) . . . . ?
C35 C32 C33 C38 -0.1(16) . . . . ?
C35 C36 C37 C38 1.0(17) . . . . ?
C02F C02P C034 C031 0(2) . . . . ?
C02F C02P C108 C115 47(2) . . . . ?
C02F C02P C108 C112 166.8(15) . . . . ?
C02F C02P C108 C114 -70.9(19) . . . . ?
C14 C15 C16 O017 -177.1(10) . . . . ?
C14 C15 C16 C17 -1.1(15) . . . . ?
C14 C13 C18 C17 -0.1(18) . . . . ?
C14 C13 C041 C117 70.4(19) . . . . ?
C14 C13 C041 C118 -175.9(16) . . . . ?
C14 C13 C041 C99 -59.3(17) . . . . ?
C40 C43 C42 O018 172.9(9) . . . . ?
C40 C43 C42 C44 -11.0(15) . . . . ?
C40 C39 C46 C47 1.7(18) . . . . ?
C40 C39 C46 C49 -116.0(13) . . . . ?
C40 C39 C46 C48 129.7(14) . . . . ?
C40 C39 C45 C44 -3.2(17) . . . . ?
C12 C11 C10 C9 0.0(19) . . . . ?
C70 C63 C74 C73 -2(2) . . . . ?
C20 S6 C17 C16 -92.9(9) . . . . ?
C20 S6 C17 C18 95.8(10) . . . . ?
C20 C21 C22 S8 -179.4(8) . . . . ?
C20 C21 C22 C23 -1.7(17) . . . . ?
C20 C19 C24 C23 6(2) . . . . ?
C20 C19 C24 C76 169(2) . . . . ?
C43 S10 C36 C35 -90.8(8) . . . . ?
C43 S10 C36 C37 93.0(9) . . . . ?
C43 C40 C39 C46 -179.3(11) . . . . ?
C43 C40 C39 C45 0.2(16) . . . . ?
C17 S6 C20 C21 88.6(9) . . . . ?
C17 S6 C20 C19 -101.3(11) . . . . ?
C02N S7 C02O C03G -94.4(9) . . . . ?
C02N S7 C02O C026 91.8(10) . . . . ?
C02N C01Y C025 S8 177.5(7) . . . . ?
C02N C01Y C025 C02X 1.4(14) . . . . ?
C02N C03D C03J C02X 0.5(19) . . . . ?
C02N C03D C03J C123 -179.1(13) . . . . ?
C02O S7 C02N C01Y -89.3(9) . . . . ?
C02O S7 C02N C03D 92.4(10) . . . . ?
C02O C03G C03X C02R 3.4(18) . . . . ?
C02O C03G C03X C04G -172.6(12) . . . . ?
C02O C026 C027 S5 -178.6(8) . . . . ?
C02O C026 C027 C02R 5.2(15) . . . . ?
C02P C02F C02T S2 178.7(10) . . . . ?
C02P C02F C02T C01T 5(2) . . . . ?
C22 S8 C025 C01Y 93.9(9) . . . . ?
C22 S8 C025 C02X -89.7(9) . . . . ?
C22 C21 C20 S6 172.4(8) . . . . ?
C22 C21 C20 C19 1.9(16) . . . . ?
C22 C23 C24 C19 -5(2) . . . . ?
C22 C23 C24 C76 -169.8(18) . . . . ?
C02R C03X C04G C05H 70.2(16) . . . . ?
C02R C03X C04G C77 -179.5(16) . . . . ?
C02R C03X C04G C052 -41(2) . . . . ?
C11 S4 C03Z C03E 93.1(10) . . . . ?
C11 S4 C03Z C03O -85.7(9) . . . . ?
C11 C12 C8 S3 -174.5(8) . . . . ?
C11 C12 C8 C7 2.8(17) . . . . ?
C02T S2 C71 C70 -88.8(9) . . . . ?
C02T S2 C71 C72 92.6(10) . . . . ?
C02T C01T C031 S1 -174.1(8) . . . . ?
C02T C01T C031 C034 3.6(17) . . . . ?
C02T C02F C02P C034 -2(2) . . . . ?
C02T C02F C02P C108 174.6(14) . . . . ?
C39 C40 C43 S10 -176.8(8) . . . . ?
C39 C40 C43 C42 7.4(16) . . . . ?
C02X C03J C123 C120 137.0(16) . . . . ?
C02X C03J C123 C121 -105.6(18) . . . . ?
C02X C03J C123 C122 8(2) . . . . ?
C72 C73 C124 C59 -31(2) . . . . ?
C72 C73 C124 C61 80(2) . . . . ?
C72 C73 C124 C62 -154.9(18) . . . . ?
C7 C9 C10 C11 -0.1(19) . . . . ?
C7 C9 C1 C4 -123.6(17) . . . . ?
C7 C9 C1 C2 -15(2) . . . . ?
C7 C9 C1 C3 101.9(19) . . . . ?
C103 C34 C105 C64 0(3) . . . . ?
C63 S3 C8 C12 -90.5(11) . . . . ?
C63 S3 C8 C7 92.2(11) . . . . ?
C63 C70 C71 S2 -178.9(8) . . . . ?
C63 C70 C71 C72 -0.4(17) . . . . ?
C63 C74 C73 C72 3(2) . . . . ?
C63 C74 C73 C124 -178.7(16) . . . . ?
C03D C03J C123 C120 -43(2) . . . . ?
C03D C03J C123 C121 74(2) . . . . ?
C03D C03J C123 C122 -172.7(16) . . . . ?
C03E C81 C55 C56 -146(2) . . . . ?
C03E C81 C55 C111 54(2) . . . . ?
C03E C81 C55 C58 -47(2) . . . . ?
C03E C81 C83 C03K 3.5(19) . . . . ?
C03G C02O C026 O01H 178.6(9) . . . . ?
C03G C02O C026 C027 -3.0(15) . . . . ?
C03G C03X C04G C05H -114.1(15) . . . . ?
C03G C03X C04G C77 -4(2) . . . . ?
C03G C03X C04G C052 135.0(16) . . . . ?
C03J C02X C025 S8 -179.8(8) . . . . ?
C03J C02X C025 C01Y -3.5(16) . . . . ?
C03K S1 C031 C01T -91.5(10) . . . . ?
C03K S1 C031 C034 90.6(11) . . . . ?
C03K C03O C03Z S4 -178.1(8) . . . . ?
C03K C03O C03Z C03E 3.1(16) . . . . ?
C52 C02W C028 C020 -179.5(10) . . . . ?
C03O C03K C83 C81 0.8(18) . . . . ?
C46 C39 C45 C44 176.3(11) . . . . ?
C23 C24 C76 C113 44(3) . . . . ?
C23 C24 C76 C75 162(2) . . . . ?
C23 C24 C76 C125 -79(3) . . . . ?
C74 C73 C124 C59 150.3(16) . . . . ?
C74 C73 C124 C61 -99(2) . . . . ?
C74 C73 C124 C62 26(3) . . . . ?
C9 C7 C8 S3 174.1(10) . . . . ?
C9 C7 C8 C12 -3(2) . . . . ?
C19 C24 C76 C113 -119(2) . . . . ?
C19 C24 C76 C75 -1(3) . . . . ?
C19 C24 C76 C125 118(2) . . . . ?
C73 C72 C71 S2 179.1(9) . . . . ?
C73 C72 C71 C70 0.6(18) . . . . ?
C03X C02R C027 S5 -179.5(10) . . . . ?
C03X C02R C027 C026 -3.2(18) . . . . ?
C03Z S4 C11 C12 92.2(10) . . . . ?
C03Z S4 C11 C10 -86.9(11) . . . . ?
C03Z C03E C81 C55 -175.7(15) . . . . ?
C03Z C03E C81 C83 -4(2) . . . . ?
C34 C103 C69 C97 -3(3) . . . . ?
C34 C105 C64 P00M 178.6(11) . . . . ?
C34 C105 C64 C97 -3(2) . . . . ?
C69 C97 C64 P00M -178.6(10) . . . . ?
C69 C97 C64 C105 3.2(19) . . . . ?
C69 C103 C34 C105 3(3) . . . . ?
C109 C110 C119 C5 0.0 . . . . ?
C110 C109 C41 P00U 179.1(9) . . . . ?
C110 C109 C41 C6 0.0 . . . . ?
C110 C119 C5 C6 0.0 . . . . ?
C119 C5 C6 C41 0.0 . . . . ?
C5 C6 C41 P00U -179.1(9) . . . . ?
C5 C6 C41 C109 0.0 . . . . ?
C41 P00U O01B Cu7 115.0(6) . . . . ?
C41 P00U O01B Cu9 -86.4(6) . . . . ?
C41 P00U O01O Cu12 80.4(8) . . . . ?
C41 P00U O01O Na2 -128.4(5) . . . . ?
C41 P00U O01S Cu6 -137.5(7) . . . . ?
C41 P00U O01S Na2 125.2(4) . . . . ?
C41 C109 C110 C119 0.0 . . . . ?
C78 C100 C27 C28 107.8(18) . . . . ?
C78 C100 C27 C26 -77.6(18) . . . . ?
C79 C100 C27 C28 -7(2) . . . . ?
C79 C100 C27 C26 167.5(14) . . . . ?
C80 C100 C27 C28 -134.6(18) . . . . ?
C80 C100 C27 C26 40(2) . . . . ?
C81 C03E C03Z S4 -177.6(11) . . . . ?
C81 C03E C03Z C03O 1(2) . . . . ?
C55 C81 C83 C03K 176.3(13) . . . . ?
C020 S12 C44 C45 87.8(9) . . . . ?
C020 S12 C44 C42 -87.8(8) . . . . ?
C020 C01U C01V S11 -172.5(7) . . . . ?
C020 C01U C01V C02A -3.1(14) . . . . ?
C83 C03K C03O O01J 179.0(10) . . . . ?
C83 C03K C03O C03Z -3.8(16) . . . . ?
C83 C81 C55 C56 42(2) . . . . ?
C83 C81 C55 C111 -117.4(14) . . . . ?
C83 C81 C55 C58 140.8(13) . . . . ?
C84 P0K O01P Cu1 -149.4(8) . . . . ?
C84 P0K O01P Na2 116.7(7) . . . . ?
C84 P0K O2 Cu6 111.2(14) . . . . ?
C84 P0K O2 Na2 -141.1(6) . . . . ?
C84 P0K O019 Cu4 129.6(7) . . . . ?
C84 P0K O019 Cu5 -81.4(7) . . . . ?
C84 P0K O2A Cu6 48.1(14) . . . . ?
C84 P0K O2A Na2 -116.4(7) . . . . ?
C84 C85 C86 C98 0.0 . . . . ?
C85 C84 C60 C57 0.0 . . . . ?
C85 C86 C98 C57 0.0 . . . . ?
C86 C98 C57 C60 0.0 . . . . ?
C98 C57 C60 C84 0.0 . . . . ?
C60 C84 C85 C86 0.0 . . . . ?
C36 S10 C43 C40 -88.0(9) . . . . ?
C36 S10 C43 C42 88.1(9) . . . . ?
C36 C37 C38 C33 -1.9(18) . . . . ?
C36 C37 C38 C65 -177.4(13) . . . . ?
C25 S9 C32 C35 93.2(7) . . . . ?
C25 S9 C32 C33 -87.8(9) . . . . ?
C25 C30 C31 S11 174.5(7) . . . . ?
C25 C30 C31 C28 0.4(14) . . . . ?
C25 C26 C27 C28 -5.5(18) . . . . ?
C25 C26 C27 C100 179.7(12) . . . . ?
C16 C15 C14 C13 2.0(18) . . . . ?
C16 C17 C18 C13 1.0(18) . . . . ?
C45 C44 C42 O018 -176.4(9) . . . . ?
C45 C44 C42 C43 7.6(14) . . . . ?
C45 C39 C46 C47 -177.7(12) . . . . ?
C45 C39 C46 C49 64.5(14) . . . . ?
C45 C39 C46 C48 -49.7(18) . . . . ?
C025 S8 C22 C21 -85.3(9) . . . . ?
C025 S8 C22 C23 96.9(11) . . . . ?
C025 C01Y C02N S7 -176.3(7) . . . . ?
C025 C01Y C02N C03D 1.9(15) . . . . ?
C025 C02X C03J C03D 2.5(17) . . . . ?
C025 C02X C03J C123 -177.8(12) . . . . ?
C026 C02O C03G C03X -1.4(17) . . . . ?
C027 S5 C15 C14 -89.1(10) . . . . ?
C027 S5 C15 C16 89.1(9) . . . . ?
C027 C02R C03X C03G -1.2(19) . . . . ?
C027 C02R C03X C04G 174.8(13) . . . . ?
C028 C02W C52 C50 71.5(18) . . . . ?
C028 C02W C52 C51 -55.2(15) . . . . ?
C028 C02W C52 C53 -172.7(14) . . . . ?
C42 C44 C45 C39 -1.1(17) . . . . ?
C29 C104 C106 C102 0.0 . . . . ?
C104 P00S O01C Cu2 114.6(6) . . . . ?
C104 P00S O01C Cu11 -85.7(6) . . . . ?
C104 P00S O01M Cu10 81.7(6) . . . . ?
C104 P00S O01M Na1 -127.3(4) . . . . ?
C104 P00S O01N Cu3 -141.2(6) . . . . ?
C104 P00S O01N Na1 124.8(4) . . . . ?
C104 C29 C54 C101 0.0 . . . . ?
C104 C106 C102 C101 0.0 . . . . ?
C106 C102 C101 C54 0.0 . . . . ?
C102 C101 C54 C29 0.0 . . . . ?
C54 C29 C104 P00S -179.3(8) . . . . ?
C54 C29 C104 C106 0.0 . . . . ?
C031 S1 C03K C03O 86.0(10) . . . . ?
C031 S1 C03K C83 -98.6(10) . . . . ?
C031 C01T C02T S2 -179.3(8) . . . . ?
C031 C01T C02T C02F -5.0(17) . . . . ?
C37 C38 C65 C68 25(2) . . . . ?
C37 C38 C65 C66 -93(2) . . . . ?
C37 C38 C65 C67 135.2(16) . . . . ?
C71 S2 C02T C01T 92.3(10) . . . . ?
C71 S2 C02T C02F -82.1(11) . . . . ?
C71 C70 C63 S3 172.5(8) . . . . ?
C71 C70 C63 C74 1.2(17) . . . . ?
C71 C72 C73 C74 -1.6(19) . . . . ?
C71 C72 C73 C124 179.5(14) . . . . ?
C034 C02P C108 C115 -136.7(15) . . . . ?
C034 C02P C108 C112 -17(2) . . . . ?
C034 C02P C108 C114 105.6(16) . . . . ?
C8 S3 C63 C70 88.6(10) . . . . ?
C8 S3 C63 C74 -99.7(11) . . . . ?
C8 C12 C11 S4 179.6(9) . . . . ?
C8 C12 C11 C10 -1.3(17) . . . . ?
C8 C7 C9 C10 1.6(19) . . . . ?
C8 C7 C9 C1 -174.1(15) . . . . ?
C18 C17 C16 O017 175.6(10) . . . . ?
C18 C17 C16 C15 -0.4(16) . . . . ?
C18 C13 C041 C117 -109.1(17) . . . . ?
C18 C13 C041 C118 5(2) . . . . ?
C18 C13 C041 C99 121.2(15) . . . . ?
C10 C9 C1 C4 61(2) . . . . ?
C10 C9 C1 C2 169.8(14) . . . . ?
C10 C9 C1 C3 -74(2) . . . . ?
C33 C32 C35 O015 -177.6(9) . . . . ?
C33 C32 C35 C36 -0.8(13) . . . . ?
C33 C38 C65 C68 -151.0(15) . . . . ?
C33 C38 C65 C66 91(2) . . . . ?
C33 C38 C65 C67 -40(2) . . . . ?
C27 C26 C25 S9 -179.7(9) . . . . ?
C27 C26 C25 C30 3.5(17) . . . . ?
C041 C13 C18 C17 179.4(12) . . . . ?
C107 P00J O01Q Cu8 -146.4(7) . . . . ?
C107 P00J O01Q Na1 126.2(5) . . . . ?
C107 P00J O01R Cu3 81.8(9) . . . . ?
C107 P00J O01R Na1 -133.1(5) . . . . ?
C107 P00J O010 Cu4 -81.7(6) . . . . ?
C107 P00J O010 Cu5 118.0(6) . . . . ?
C107 C82 C87 C96 0.0 . . . . ?
C82 C107 C88 C89 0.0 . . . . ?
C82 C87 C96 C89 0.0 . . . . ?
C87 C96 C89 C88 0.0 . . . . ?
C96 C89 C88 C107 0.0 . . . . ?
C88 C107 C82 C87 0.0 . . . . ?
C108 C02P C034 C031 -176.2(14) . . . . ?
C1 C9 C10 C11 175.9(14) . . . . ?
C64 P00M O01D Cu2 -82.3(6) . . . . ?
C64 P00M O01D Cu11 122.3(6) . . . . ?
C64 P00M O01I Cu1 74.6(7) . . . . ?
C64 P00M O01I Na2 -129.1(5) . . . . ?
C64 P00M O01L Cu12 -151.4(6) . . . . ?
C64 P00M O01L Na2 125.9(5) . . . . ?
C64 C97 C69 C103 0(2) . . . . ?
C90 P00N O01A Cu7 -84.1(5) . . . . ?
C90 P00N O01A Cu9 122.8(6) . . . . ?
C90 P00N O01G Cu8 74.4(7) . . . . ?
C90 P00N O01G Na1 -126.7(4) . . . . ?
C90 P00N O01K Cu10 -150.4(6) . . . . ?
C90 P00N O01K Na1 124.2(4) . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C90 C95 C94 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C90 0.0 . . . . ?
C95 C90 C91 C92 0.0 . . . . ?
O2A P0K O01P Cu1 86.6(9) . . . . ?
O2A P0K O01P Na2 -7.3(7) . . . . ?
O2A P0K O019 Cu4 -110.9(7) . . . . ?
O2A P0K O019 Cu5 38.2(8) . . . . ?
O2A P0K C84 C85 25.5(9) . . . . ?
O2A P0K C84 C60 -153.1(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 408 electrons were found in a volume of 1792Å³ in 1 void per unit cell. This is consistent with the presence of 5[C3H7ON] per Asymmetric Unit which account for 400 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.685 -0.529 -0.643 4269.9 601.4 '18 C3H7O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Cu16L4-Sa
_database_code_depnum_ccdc_archive 'CCDC 2225576'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_Cu16L4-Sa           
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: There are disordered solvent molecules in the structure.
;
# end Validation Reply Form
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C102 H105 Cl2 Cu8 O21 P3 S8, 2(C3 H7 N O), 5[C3H7ON]'
_chemical_formula_sum            'C108 H119 Cl2 Cu8 N2 O23 P3 S8'
_chemical_formula_weight         2741.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.1459(11)
_cell_length_b                   20.4847(15)
_cell_length_c                   22.6894(14)
_cell_angle_alpha                74.314(2)
_cell_angle_beta                 68.612(2)
_cell_angle_gamma                75.244(2)
_cell_volume                     7034.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    150
_cell_measurement_theta_max      50.14
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.200
_shelx_estimated_absorpt_T_min   0.110
_exptl_absorpt_coefficient_mu    7.896
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.5860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.7812.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            79283
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        51.433
_diffrn_reflns_theta_max         51.433
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12326
_reflns_number_total             23140
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.732
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1533
_refine_ls_number_reflns         23140
_refine_ls_number_restraints     558
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0781
_refine_ls_restrained_S_all      1.040
_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)+(0.1348P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C68-C100
 1.4 with sigma of 0.01
 C100-C91
 1.4 with sigma of 0.01
 C7-O1
 1.55 with sigma of 0.01
 C62-C82
 2.55 with sigma of 0.01
 C02U-C2 \\sim C02U-C4
 with sigma of 0.02
 C02U-C5 \\sim C02U-C6
 with sigma of 0.02
 C02U-C8 \\sim C02U-C1
 with sigma of 0.02
 C102-C109 \\sim C102-C87
 with sigma of 0.02
 C102-C3 \\sim C102-C110
 with sigma of 0.02
 C102-C84 \\sim C102-C111
 with sigma of 0.02
3. Rigid bond restraints
 C68, C100
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C91, C100
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O7 \\sim C61 \\sim C68 \\sim C100 \\sim C91 \\sim O6 \\sim O2 \\sim O8: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O7 \\sim C61: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C71 \\sim C66 \\sim C86 \\sim C72 \\sim C83 \\sim C33: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C64 \\sim C94 \\sim C90 \\sim C46 \\sim C93 \\sim C67: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C95 \\sim C62 \\sim C63 \\sim C65 \\sim C81 \\sim C82: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C98 \\sim C69 \\sim C97 \\sim C96: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C3 \\sim C102 \\sim C84 \\sim C109: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C80 \\sim C79 \\sim C19 \\sim C99: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7 \\sim N104 \\sim C103 \\sim C85: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C89 \\sim C88 \\sim N92 \\sim C101 \\sim O5: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C109 \\sim C87 \\sim C3 \\sim C110 \\sim C84 \\sim C111: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C4 \\sim C5 \\sim C6 \\sim C8: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C91) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C100)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq,
Uanis(C95) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C81) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N104) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C85) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C82)=Sof(H82A)=Sof(H70)=Sof(H82B)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=1-FVAR(1)
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(2)
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=1-FVAR(3)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(3)
 Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=1-FVAR(4)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=
 Sof(C109)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(4)
6.a Riding coordinates:
 C66(H66A,H66B,H66C), C82(H82A,H70,H82B), C72(H72A,H72B,H72C), C110(H11A,H11B,
 H11C), C111(H11D,H11E,H11F), C87(H87A,H87B,H87C)
6.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C93(H93A,H93B)
6.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C47(H47), C74(H74), C12(H12), C14(H14), C56(H56), C20(H20),
 C60(H60), C24(H24), C26(H26), C76(H76), C02E(H02E), C51(H51), C18(H18), C9(H9),
  C108(H108), C43(H43), C94(H94), C53(H53), C42(H42), C40(H40), C32(H32),
 C36(H36), C38(H38), C64(H64), C34(H34), C41(H41), C35(H35), C46(H46), C7(H7),
 C101(H101)
6.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C03B(H03A,H03B,H03C), C3(H3A,H3B,H3C), C48(H48A,H48B,
 H48C), C98(H98A,H98B,H98C), C84(H84A,H84B,H84C), C31(H31A,H31B,H31C), C99(H99A,
 H99B,H99C), C30(H30A,H30B,H30C), C03N(H03D,H03E,H03F), C19(H19A,H19B,H19C),
 C69(H69A,H69B,H69C), C29(H29A,H29B,H29C), C83(H83A,H83B,H83C), C109(H10A,H10B,
 H10C), C97(H97A,H97B,H97C), C95(H95A,H95B,H95C), C81(H81A,H81B,H81C), C71(H71A,
 H71B,H71C), C63(H63A,H63B,H63C), C62(H62A,H62B,H62C), C65(H65A,H65B,H65C),
 C86(H86A,H86B,H86C), C33(H33A,H33B,H33C), C85(H85A,H85B,H85C), C103(H10D,H10E,
 H10F), C89(H89A,H89B,H89C), C88(H88A,H88B,H88C), C2(H2A,H2B,H2C), C5(H5A,H5B,
 H5C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu4 Cu 0.00567(6) 0.72462(5) 0.36045(4) 0.0597(3) Uani 1 1 d . . . . .
Cu8 Cu 0.17990(6) 0.25841(5) 0.53029(4) 0.0572(3) Uani 1 1 d . . . . .
Cu2 Cu 0.22943(6) 0.44725(5) 0.31354(4) 0.0623(3) Uani 1 1 d . . . . .
Cu3 Cu 0.18700(6) 0.29756(6) 0.39102(4) 0.0608(3) Uani 1 1 d . . . . .
Cu6 Cu 0.06057(7) 0.37213(6) 0.69718(5) 0.0655(3) Uani 1 1 d . . . . .
Cu1 Cu 0.05247(7) 0.48531(6) 0.27862(5) 0.0720(3) Uani 1 1 d . . . . .
Cu7 Cu 0.24733(8) 0.35622(6) 0.58544(5) 0.0798(4) Uani 1 1 d . . . . .
Cu5 Cu -0.00983(8) 0.66960(8) 0.63909(5) 0.0912(4) Uani 1 1 d . . . . .
S009 S 0.26420(12) 0.13195(10) 0.53019(8) 0.0642(5) Uani 1 1 d . . . . .
S00A S 0.36643(12) 0.44854(10) 0.21134(8) 0.0662(5) Uani 1 1 d . . . . .
S00B S 0.29766(13) 0.19127(10) 0.34981(8) 0.0696(6) Uani 1 1 d . . . . .
P3 P 0.29878(12) 0.36759(11) 0.43263(8) 0.0627(5) Uani 1 1 d . . . . .
P2 P -0.01565(12) 0.74837(12) 0.49836(8) 0.0669(6) Uani 1 1 d . . . . .
S00E S -0.05049(12) 0.16196(11) 0.71738(8) 0.0693(5) Uani 1 1 d . . . . .
P1 P 0.13582(13) 0.60237(11) 0.29270(8) 0.0645(6) Uani 1 1 d . . . . .
S00G S 0.06355(13) 0.50551(11) 0.15812(9) 0.0750(6) Uani 1 1 d . . . . .
S00H S 0.06058(13) 0.32714(11) 0.81598(8) 0.0724(6) Uani 1 1 d . . . . .
Cl1 Cl 0.09275(14) 0.37484(11) 0.57693(9) 0.0856(6) Uani 1 1 d . . . . .
S00J S 0.37587(14) 0.29626(13) 0.62732(10) 0.0852(7) Uani 1 1 d . . . . .
Cl0K Cl 0.07318(15) 0.41699(13) 0.38779(9) 0.0968(7) Uani 1 1 d . . . . .
S00L S -0.00419(16) 0.24716(14) 0.29619(10) 0.0961(8) Uani 1 1 d . . . . .
O00M O 0.0341(3) 0.2773(2) 0.71247(18) 0.0586(12) Uani 1 1 d . . . . .
O00N O 0.2606(3) 0.3471(2) 0.31191(18) 0.0564(12) Uani 1 1 d . . . . .
O00O O 0.1004(3) 0.2110(2) 0.60575(18) 0.0531(11) Uani 1 1 d . . . . .
C61 C 0.1351(4) 0.5084(4) 0.6497(3) 0.0503(11) Uani 1 1 d . U . . .
O00Q O 0.2443(3) 0.3116(2) 0.44679(18) 0.0582(12) Uani 1 1 d . . . . .
O00R O 0.2565(3) 0.2597(3) 0.57648(19) 0.0619(12) Uani 1 1 d . . . . .
O00S O 0.1825(3) 0.3385(2) 0.6796(2) 0.0606(12) Uani 1 1 d . . . . .
O71 O 0.1768(3) 0.4660(2) 0.24372(18) 0.0592(12) Uani 1 1 d . . . . .
O66 O -0.1092(3) 0.7360(2) 0.52321(18) 0.0605(12) Uani 1 1 d . . . . .
O63 O 0.0361(3) 0.7207(3) 0.43652(19) 0.0681(14) Uani 1 1 d . . . . .
O70 O 0.0591(3) 0.5827(3) 0.2848(2) 0.0686(14) Uani 1 1 d . . . . .
O7 O 0.0697(3) 0.4763(2) 0.68290(19) 0.0564(10) Uani 1 1 d . U . . .
O68 O 0.1085(3) 0.6609(3) 0.3281(2) 0.0672(13) Uani 1 1 d . . . . .
O72 O 0.1249(3) 0.2726(3) 0.3448(2) 0.0677(13) Uani 1 1 d . . . . .
O67 O 0.1855(3) 0.5414(3) 0.3262(2) 0.0718(14) Uani 1 1 d . . . . .
O79 O 0.0402(3) 0.3896(3) 0.2733(2) 0.0718(14) Uani 1 1 d . . . . .
O012 O 0.2767(3) 0.4293(3) 0.3845(2) 0.0774(15) Uani 1 1 d . . . . .
O64 O 0.0260(3) 0.7169(3) 0.5503(2) 0.0808(16) Uani 1 1 d . . . . .
O80 O 0.2926(3) 0.3875(3) 0.4940(2) 0.0800(16) Uani 1 1 d . . . . .
C106 C 0.2203(5) 0.3071(4) 0.7241(3) 0.062(2) Uani 1 1 d . . . . .
C21 C 0.3374(5) 0.1470(4) 0.5612(3) 0.065(2) Uani 1 1 d . . . . .
C10 C 0.0022(4) 0.2402(4) 0.7720(3) 0.062(2) Uani 1 1 d . . . . .
C59 C 0.3372(4) 0.3171(4) 0.2767(3) 0.0568(18) Uani 1 1 d . . . . .
C44 C 0.2190(5) 0.4710(3) 0.1805(3) 0.0570(18) Uani 1 1 d . . . . .
C45 C 0.1754(5) 0.4861(4) 0.1353(3) 0.067(2) Uani 1 1 d . . . . .
C01B C 0.3085(5) 0.4618(4) 0.1566(3) 0.061(2) Uani 1 1 d . . . . .
C58 C 0.3922(4) 0.3578(4) 0.2270(3) 0.062(2) Uani 1 1 d . . . . .
C57 C 0.3629(5) 0.2460(4) 0.2873(3) 0.064(2) Uani 1 1 d . . . . .
C55 C 0.1521(6) 0.2177(5) 0.3158(3) 0.070(2) Uani 1 1 d . . . . .
C22 C 0.1126(5) 0.1434(4) 0.6305(3) 0.062(2) Uani 1 1 d . . . . .
C27 C 0.1873(4) 0.0996(4) 0.6031(3) 0.0596(19) Uani 1 1 d . . . . .
C11 C 0.0114(4) 0.2572(4) 0.8256(3) 0.067(2) Uani 1 1 d . . . . .
C17 C 0.3866(5) 0.2174(4) 0.6035(3) 0.072(2) Uani 1 1 d . . . . .
C15 C -0.0379(5) 0.1853(4) 0.7819(3) 0.065(2) Uani 1 1 d . . . . .
C50 C 0.2315(6) 0.1774(4) 0.3113(4) 0.076(2) Uani 1 1 d . . . . .
O8 O 0.1087(4) 0.6376(5) 0.6298(3) 0.137(3) Uani 1 1 d . U . . .
C16 C 0.3250(5) 0.2091(5) 0.5800(3) 0.068(2) Uani 1 1 d . . . . .
C39 C 0.2052(6) 0.6288(5) 0.2135(4) 0.080(2) Uani 1 1 d . . . . .
C01O C 0.3105(6) 0.4752(4) 0.0465(3) 0.081(2) Uani 1 1 d . . . . .
C73 C 0.0362(4) 0.4261(4) 0.1643(3) 0.067(2) Uani 1 1 d . . . . .
C49 C 0.2222(6) 0.4864(4) 0.0699(3) 0.077(2) Uani 1 1 d . . . . .
H49 H 0.191896 0.494739 0.040137 0.092 Uiso 1 1 calc R U . . .
C105 C 0.3077(5) 0.2824(5) 0.7094(4) 0.078(2) Uani 1 1 d . . . . .
C47 C 0.3490(5) 0.4632(4) 0.0923(3) 0.072(2) Uani 1 1 d . . . . .
H47 H 0.409415 0.455165 0.078204 0.087 Uiso 1 1 calc R U . . .
C23 C 0.0513(5) 0.1131(4) 0.6843(3) 0.0613(19) Uani 1 1 d . . . . .
C107 C 0.1720(5) 0.2933(4) 0.7908(3) 0.067(2) Uani 1 1 d . . . . .
C25 C 0.1438(6) 0.0012(4) 0.6866(4) 0.078(2) Uani 1 1 d . . . . .
C74 C 0.0217(5) 0.4124(5) 0.1133(3) 0.078(2) Uani 1 1 d . . . . .
H74 H 0.027373 0.446517 0.074810 0.094 Uiso 1 1 calc R U . . .
C12 C -0.0221(5) 0.2182(5) 0.8876(3) 0.081(3) Uani 1 1 d . . . . .
H12 H -0.016227 0.229668 0.923451 0.097 Uiso 1 1 calc R U . . .
C14 C -0.0718(5) 0.1487(4) 0.8454(3) 0.084(3) Uani 1 1 d . . . . .
H14 H -0.101396 0.112534 0.852163 0.101 Uiso 1 1 calc R U . . .
C56 C 0.4421(5) 0.2156(4) 0.2499(3) 0.080(2) Uani 1 1 d . . . . .
H56 H 0.457727 0.166850 0.257318 0.096 Uiso 1 1 calc R U . . .
O6 O 0.2735(5) 0.4385(4) 0.5949(3) 0.121(2) Uani 1 1 d . U . . .
C13 C -0.0627(6) 0.1647(5) 0.8986(3) 0.085(3) Uani 1 1 d . . . . .
C20 C 0.4064(6) 0.0967(5) 0.5663(4) 0.084(3) Uani 1 1 d . . . . .
H20 H 0.412534 0.054381 0.554102 0.100 Uiso 1 1 calc R U . . .
C77 C 0.0279(5) 0.3768(5) 0.2238(3) 0.071(2) Uani 1 1 d . . . . .
C60 C 0.4705(5) 0.3269(5) 0.1914(3) 0.079(2) Uani 1 1 d . . . . .
H60 H 0.506669 0.355597 0.158325 0.095 Uiso 1 1 calc R U . . .
C026 C 0.4994(5) 0.2565(5) 0.2011(3) 0.090(3) Uani 1 1 d . . . . .
C75 C -0.0007(6) 0.3509(6) 0.1158(4) 0.092(3) Uani 1 1 d . . . . .
C54 C 0.1013(6) 0.2004(5) 0.2888(4) 0.084(3) Uani 1 1 d . . . . .
C24 C 0.0680(6) 0.0446(4) 0.7117(4) 0.080(2) Uani 1 1 d . . . . .
H24 H 0.026244 0.025983 0.749207 0.096 Uiso 1 1 calc R U . . .
C26 C 0.2012(5) 0.0296(4) 0.6309(4) 0.075(2) Uani 1 1 d . . . . .
H26 H 0.251710 0.000887 0.610748 0.090 Uiso 1 1 calc R U . . .
C37 C -0.0234(6) 0.8394(5) 0.4806(4) 0.085(3) Uani 1 1 d . . . . .
C76 C -0.0072(5) 0.3009(5) 0.1716(4) 0.088(3) Uani 1 1 d . . . . .
H76 H -0.021894 0.258240 0.174399 0.105 Uiso 1 1 calc R U . . .
C28 C 0.2980(6) 0.2358(5) 0.8217(4) 0.093(3) Uani 1 1 d . . . . .
C02E C 0.1857(6) 0.6408(4) 0.1571(4) 0.091(3) Uani 1 1 d . . . . .
H02E H 0.130514 0.636333 0.160203 0.110 Uiso 1 1 calc R U . . .
C51 C 0.2611(6) 0.1225(5) 0.2786(4) 0.085(3) Uani 1 1 d . . . . .
H51 H 0.316581 0.096823 0.275484 0.102 Uiso 1 1 calc R U . . .
C18 C 0.4556(5) 0.1651(6) 0.6075(4) 0.087(3) Uani 1 1 d . . . . .
H18 H 0.495633 0.171763 0.624334 0.105 Uiso 1 1 calc R U . . .
C78 C 0.0085(5) 0.3139(5) 0.2254(3) 0.083(3) Uani 1 1 d . . . . .
C9 C 0.2117(6) 0.2599(5) 0.8371(3) 0.086(3) Uani 1 1 d . . . . .
H9 H 0.177839 0.253387 0.881277 0.103 Uiso 1 1 calc R U . . .
C108 C 0.3466(6) 0.2485(5) 0.7557(4) 0.094(3) Uani 1 1 d . . . . .
H108 H 0.406529 0.233723 0.743047 0.113 Uiso 1 1 calc R U . . .
C90 C 0.4061(5) 0.3296(6) 0.3982(4) 0.094(2) Uani 1 1 d . U . . .
C102 C -0.1028(7) 0.1234(6) 0.9673(4) 0.113(3) Uani 1 1 d D U . . .
C02N C 0.4678(6) 0.1059(6) 0.5887(4) 0.094(3) Uani 1 1 d . . . . .
C96 C 0.3549(7) 0.4751(7) -0.0244(4) 0.118(3) Uani 1 1 d . U . . .
C43 C 0.2406(8) 0.6584(5) 0.0985(5) 0.104(3) Uani 1 1 d . . . . .
H43 H 0.223239 0.668359 0.061295 0.125 Uiso 1 1 calc R U . . .
C94 C 0.4369(6) 0.2593(6) 0.4101(5) 0.108(3) Uani 1 1 d . U . . .
H94 H 0.397171 0.229426 0.434960 0.130 Uiso 1 1 calc R U . . .
C91 C 0.1457(6) 0.5743(7) 0.6302(5) 0.118(3) Uani 1 1 d D U . . .
C68 C 0.2218(6) 0.4870(5) 0.6116(4) 0.105(2) Uani 1 1 d D U . . .
C80 C 0.5469(8) 0.0466(8) 0.5911(7) 0.133(4) Uani 1 1 d . U . . .
C02U C 0.1623(8) -0.0769(5) 0.7197(6) 0.114(3) Uani 1 1 d D . . . .
O2 O 0.3076(5) 0.5855(5) 0.5810(5) 0.162(3) Uani 1 1 d . U . . .
C02W C -0.0131(9) 0.3358(7) 0.0560(5) 0.125(4) Uani 1 1 d . . . . .
C53 C 0.1343(9) 0.1437(6) 0.2542(5) 0.110(3) Uani 1 1 d . . . . .
H53 H 0.100922 0.133444 0.233538 0.132 Uiso 1 1 calc R U . . .
C42 C 0.3206(10) 0.6619(6) 0.0924(5) 0.134(5) Uani 1 1 d . . . . .
H42 H 0.359245 0.674516 0.050586 0.161 Uiso 1 1 calc R U . . .
C40 C 0.2886(7) 0.6306(6) 0.2064(5) 0.109(3) Uani 1 1 d . . . . .
H40 H 0.305605 0.620063 0.243855 0.131 Uiso 1 1 calc R U . . .
C52 C 0.2129(9) 0.1050(6) 0.2513(5) 0.121(4) Uani 1 1 d . . . . .
C32 C -0.0941(7) 0.8812(6) 0.5166(5) 0.099(3) Uani 1 1 d . . . . .
H32 H -0.136400 0.859277 0.551161 0.119 Uiso 1 1 calc R U . . .
C36 C 0.0365(8) 0.8743(7) 0.4309(5) 0.120(4) Uani 1 1 d . . . . .
H36 H 0.086455 0.848834 0.406043 0.144 Uiso 1 1 calc R U . . .
C033 C 0.3406(7) 0.1989(8) 0.8739(5) 0.132(5) Uani 1 1 d . . . . .
C034 C 0.5863(7) 0.2248(6) 0.1600(5) 0.122(4) Uani 1 1 d . . . . .
C38 C 0.0243(9) 0.9480(7) 0.4165(6) 0.127(4) Uani 1 1 d . U . . .
H38 H 0.064409 0.972070 0.381812 0.153 Uiso 1 1 calc R U . . .
C64 C 0.5232(7) 0.2298(7) 0.3875(6) 0.137(3) Uani 1 1 d . U . . .
H64 H 0.543524 0.182416 0.401112 0.165 Uiso 1 1 calc R U . . .
C79 C 0.5219(8) -0.0231(7) 0.6078(7) 0.168(6) Uani 1 1 d . U . . .
H79A H 0.477245 -0.028012 0.649841 0.253 Uiso 1 1 calc R U . . .
H79B H 0.571597 -0.059018 0.609867 0.253 Uiso 1 1 calc R U . . .
H79C H 0.500661 -0.027561 0.574715 0.253 Uiso 1 1 calc R U . . .
C34 C -0.1050(8) 0.9511(7) 0.5046(6) 0.125(4) Uani 1 1 d . . . . .
H34 H -0.152542 0.977126 0.530979 0.150 Uiso 1 1 calc R U . . .
C41 C 0.3480(8) 0.6474(8) 0.1460(7) 0.149(5) Uani 1 1 d . . . . .
H41 H 0.404812 0.648943 0.141523 0.179 Uiso 1 1 calc R U . . .
C35 C -0.0472(10) 0.9823(8) 0.4545(7) 0.142(4) Uani 1 1 d . U . . .
H35 H -0.056533 1.031191 0.444983 0.170 Uiso 1 1 calc R U . . .
C03B C 0.5899(8) 0.2481(7) 0.0876(4) 0.163(6) Uani 1 1 d . . . . .
H03A H 0.640474 0.221805 0.061053 0.244 Uiso 1 1 calc R U . . .
H03B H 0.592822 0.297326 0.073299 0.244 Uiso 1 1 calc R U . . .
H03C H 0.538813 0.239813 0.082990 0.244 Uiso 1 1 calc R U . . .
C100 C 0.2371(6) 0.5545(5) 0.6063(5) 0.109(2) Uani 1 1 d D U . . .
C3 C -0.1697(10) 0.1716(8) 1.0066(6) 0.122(5) Uani 0.721(12) 1 d D U P A 1
H3A H -0.209590 0.197342 0.983092 0.182 Uiso 0.721(12) 1 calc R U P A 1
H3B H -0.142861 0.203843 1.014553 0.182 Uiso 0.721(12) 1 calc R U P A 1
H3C H -0.200501 0.145183 1.047903 0.182 Uiso 0.721(12) 1 calc R U P A 1
C48 C 0.5994(9) 0.1489(7) 0.1754(7) 0.193(7) Uani 1 1 d . U . . .
H48A H 0.550011 0.133418 0.175006 0.290 Uiso 1 1 calc R U . . .
H48B H 0.606296 0.132226 0.218262 0.290 Uiso 1 1 calc R U . . .
H48C H 0.650575 0.130477 0.143097 0.290 Uiso 1 1 calc R U . . .
C98 C 0.4424(9) 0.4266(9) -0.0364(5) 0.189(6) Uani 1 1 d . U . . .
H98A H 0.478471 0.441328 -0.019216 0.283 Uiso 1 1 calc R U . . .
H98B H 0.469745 0.428579 -0.082913 0.283 Uiso 1 1 calc R U . . .
H98C H 0.434284 0.379348 -0.014765 0.283 Uiso 1 1 calc R U . . .
C84 C -0.1237(12) 0.0564(8) 0.9654(7) 0.120(5) Uani 0.721(12) 1 d D U P A 1
H84A H -0.134470 0.026810 1.008491 0.181 Uiso 0.721(12) 1 calc R U P A 1
H84B H -0.075675 0.032828 0.934600 0.181 Uiso 0.721(12) 1 calc R U P A 1
H84C H -0.174461 0.066252 0.952060 0.181 Uiso 0.721(12) 1 calc R U P A 1
C31 C 0.4109(9) 0.1418(8) 0.8529(6) 0.192(7) Uani 1 1 d . . . . .
H31A H 0.463041 0.160418 0.826928 0.288 Uiso 1 1 calc R U . . .
H31B H 0.395712 0.118778 0.826956 0.288 Uiso 1 1 calc R U . . .
H31C H 0.420184 0.108580 0.890913 0.288 Uiso 1 1 calc R U . . .
C99 C 0.6088(8) 0.0564(8) 0.5242(7) 0.176(6) Uani 1 1 d . U . . .
H99A H 0.590902 0.038173 0.496307 0.264 Uiso 1 1 calc R U . . .
H99B H 0.665485 0.031732 0.525197 0.264 Uiso 1 1 calc R U . . .
H99C H 0.610452 0.105524 0.507311 0.264 Uiso 1 1 calc R U . . .
C30 C 0.3780(11) 0.2561(10) 0.8852(8) 0.215(8) Uani 1 1 d . U . . .
H30A H 0.419060 0.233994 0.908572 0.323 Uiso 1 1 calc R U . . .
H30B H 0.331602 0.286480 0.910685 0.323 Uiso 1 1 calc R U . . .
H30C H 0.406446 0.283187 0.843474 0.323 Uiso 1 1 calc R U . . .
C03N C 0.6559(8) 0.2537(8) 0.1690(6) 0.178(6) Uani 1 1 d . . . . .
H03D H 0.709823 0.244107 0.134890 0.267 Uiso 1 1 calc R U . . .
H03E H 0.662988 0.231541 0.211230 0.267 Uiso 1 1 calc R U . . .
H03F H 0.638704 0.303498 0.166549 0.267 Uiso 1 1 calc R U . . .
C19 C 0.5807(9) 0.0503(8) 0.6400(8) 0.193(6) Uani 1 1 d . U . . .
H19A H 0.590172 0.097275 0.633774 0.290 Uiso 1 1 calc R U . . .
H19B H 0.634756 0.018215 0.636417 0.290 Uiso 1 1 calc R U . . .
H19C H 0.540053 0.037930 0.682969 0.290 Uiso 1 1 calc R U . . .
C67 C 0.4631(7) 0.3770(7) 0.3478(6) 0.145(4) Uani 1 1 d . U . . .
H67A H 0.438918 0.397745 0.311982 0.174 Uiso 1 1 calc R U . . .
H67B H 0.463357 0.414848 0.367072 0.174 Uiso 1 1 calc R U . . .
C69 C 0.3662(9) 0.5484(8) -0.0572(5) 0.182(6) Uani 1 1 d . U . . .
H69A H 0.312930 0.579734 -0.041446 0.273 Uiso 1 1 calc R U . . .
H69B H 0.381175 0.553123 -0.103965 0.273 Uiso 1 1 calc R U . . .
H69C H 0.411649 0.559846 -0.047391 0.273 Uiso 1 1 calc R U . . .
C29 C 0.2796(8) 0.1718(8) 0.9351(5) 0.173(7) Uani 1 1 d . . . . .
H29A H 0.254142 0.137741 0.928373 0.259 Uiso 1 1 calc R U . . .
H29B H 0.234813 0.209588 0.950596 0.259 Uiso 1 1 calc R U . . .
H29C H 0.308974 0.149897 0.967151 0.259 Uiso 1 1 calc R U . . .
C83 C 0.012(2) 0.2556(18) 0.0558(17) 0.143(10) Uani 0.516(13) 1 d . U P B 1
H83A H 0.070780 0.245135 0.028182 0.215 Uiso 0.516(13) 1 calc R U P B 1
H83B H -0.026069 0.242481 0.039065 0.215 Uiso 0.516(13) 1 calc R U P B 1
H83C H 0.006073 0.229677 0.099869 0.215 Uiso 0.516(13) 1 calc R U P B 1
C109 C -0.0305(10) 0.1069(8) 1.0029(6) 0.123(5) Uani 0.721(12) 1 d D U P A 1
H10A H -0.010798 0.149510 0.998107 0.184 Uiso 0.721(12) 1 calc R U P A 1
H10B H 0.017575 0.073462 0.983037 0.184 Uiso 0.721(12) 1 calc R U P A 1
H10C H -0.055032 0.087842 1.048840 0.184 Uiso 0.721(12) 1 calc R U P A 1
C70 C 0.2460(11) 0.0424(8) 0.2123(8) 0.148(5) Uani 1 1 d . U . . .
C97 C 0.3070(9) 0.4533(8) -0.0565(5) 0.168(5) Uani 1 1 d . U . . .
H97A H 0.259927 0.431961 -0.023723 0.252 Uiso 1 1 calc R U . . .
H97B H 0.345070 0.419918 -0.082905 0.252 Uiso 1 1 calc R U . . .
H97C H 0.284230 0.493551 -0.084152 0.252 Uiso 1 1 calc R U . . .
C93 C 0.5494(8) 0.3437(8) 0.3217(7) 0.159(4) Uani 1 1 d . U . . .
H93A H 0.561429 0.349885 0.274608 0.191 Uiso 1 1 calc R U . . .
H93B H 0.586623 0.369666 0.327572 0.191 Uiso 1 1 calc R U . . .
C95 C 0.3368(19) 0.0129(15) 0.2036(15) 0.159(8) Uani 0.570(15) 1 d . U P C 1
H95A H 0.370378 0.050004 0.185879 0.238 Uiso 0.570(15) 1 calc R U P C 1
H95B H 0.356705 -0.019167 0.173884 0.238 Uiso 0.570(15) 1 calc R U P C 1
H95C H 0.343541 -0.011805 0.245490 0.238 Uiso 0.570(15) 1 calc R U P C 1
C46 C 0.5761(9) 0.2736(8) 0.3446(7) 0.164(4) Uani 1 1 d . U . . .
H46 H 0.634951 0.255356 0.329139 0.197 Uiso 1 1 calc R U . . .
C81 C 0.182(2) 0.0000(16) 0.2424(17) 0.176(9) Uani 0.570(15) 1 d . U P C 1
H81A H 0.171627 -0.010835 0.289193 0.265 Uiso 0.570(15) 1 calc R U P C 1
H81B H 0.201983 -0.042752 0.225727 0.265 Uiso 0.570(15) 1 calc R U P C 1
H81C H 0.129838 0.024489 0.233079 0.265 Uiso 0.570(15) 1 calc R U P C 1
C66 C -0.087(2) 0.3889(17) 0.0426(14) 0.157(8) Uani 0.516(13) 1 d . U P B 1
H66A H -0.084533 0.433988 0.048460 0.235 Uiso 0.516(13) 1 d R U P B 1
H66B H -0.140283 0.374318 0.072250 0.235 Uiso 0.516(13) 1 d R U P B 1
H66C H -0.084183 0.392308 -0.001990 0.235 Uiso 0.516(13) 1 d R U P B 1
C71 C 0.0596(19) 0.3602(16) -0.0043(11) 0.143(7) Uani 0.516(13) 1 d . U P B 1
H71A H 0.045032 0.363950 -0.043171 0.214 Uiso 0.516(13) 1 calc R U P B 1
H71B H 0.112215 0.326789 -0.005407 0.214 Uiso 0.516(13) 1 calc R U P B 1
H71C H 0.067714 0.405188 -0.002602 0.214 Uiso 0.516(13) 1 calc R U P B 1
C63 C 0.2331(19) 0.0747(15) 0.1428(12) 0.174(8) Uani 0.570(15) 1 d . U P C 1
H63A H 0.270897 0.108447 0.118772 0.260 Uiso 0.570(15) 1 calc R U P C 1
H63B H 0.173905 0.097496 0.148667 0.260 Uiso 0.570(15) 1 calc R U P C 1
H63C H 0.246740 0.037979 0.118723 0.260 Uiso 0.570(15) 1 calc R U P C 1
C62 C 0.330(3) 0.047(2) 0.1721(17) 0.175(9) Uani 0.430(15) 1 d D U P C 2
H62A H 0.365007 0.046501 0.198332 0.262 Uiso 0.430(15) 1 calc R U P C 2
H62B H 0.330909 0.089549 0.139674 0.262 Uiso 0.430(15) 1 calc R U P C 2
H62C H 0.353789 0.007328 0.150491 0.262 Uiso 0.430(15) 1 calc R U P C 2
C82 C 0.237(2) -0.0227(16) 0.2713(16) 0.162(9) Uani 0.430(15) 1 d D U P C 2
H82A H 0.227899 -0.026638 0.316702 0.243 Uiso 0.430(15) 1 d R U P C 2
H70 H 0.288319 -0.004558 0.245542 0.243 Uiso 0.430(15) 1 d R U P C 2
H82B H 0.241249 -0.067818 0.262872 0.243 Uiso 0.430(15) 1 d R U P C 2
C65 C 0.173(2) 0.027(2) 0.197(2) 0.155(8) Uani 0.430(15) 1 d . U P C 2
H65A H 0.155607 0.064982 0.165592 0.233 Uiso 0.430(15) 1 calc R U P C 2
H65B H 0.124979 0.020612 0.237145 0.233 Uiso 0.430(15) 1 calc R U P C 2
H65C H 0.192499 -0.015638 0.179992 0.233 Uiso 0.430(15) 1 calc R U P C 2
C72 C -0.020(2) 0.3974(17) 0.0072(14) 0.147(7) Uani 0.484(13) 1 d . U P B 2
H72A H -0.015821 0.384656 -0.032572 0.220 Uiso 0.484(13) 1 d R U P B 2
H72B H 0.027849 0.420616 -0.001232 0.220 Uiso 0.484(13) 1 d R U P B 2
H72C H -0.073551 0.428566 0.021668 0.220 Uiso 0.484(13) 1 d R U P B 2
C86 C -0.1107(17) 0.3115(16) 0.0858(12) 0.151(8) Uani 0.484(13) 1 d . U P B 2
H86A H -0.103897 0.261344 0.099596 0.226 Uiso 0.484(13) 1 calc R U P B 2
H86B H -0.138100 0.326284 0.052152 0.226 Uiso 0.484(13) 1 calc R U P B 2
H86C H -0.146103 0.333098 0.122834 0.226 Uiso 0.484(13) 1 calc R U P B 2
C33 C 0.048(2) 0.2766(19) 0.0341(15) 0.131(8) Uani 0.484(13) 1 d . U P B 2
H33A H 0.025099 0.255040 0.011961 0.196 Uiso 0.484(13) 1 calc R U P B 2
H33B H 0.059821 0.243260 0.071300 0.196 Uiso 0.484(13) 1 calc R U P B 2
H33C H 0.101214 0.291758 0.004216 0.196 Uiso 0.484(13) 1 calc R U P B 2
N104 N -0.2426(7) -0.0707(6) 1.2038(5) 0.139(3) Uani 1 1 d . U . . .
C85 C -0.2229(9) -0.1254(7) 1.2530(6) 0.163(5) Uani 1 1 d . U . . .
H85A H -0.262565 -0.157692 1.266621 0.245 Uiso 1 1 calc R U . . .
H85B H -0.228065 -0.106746 1.289955 0.245 Uiso 1 1 calc R U . . .
H85C H -0.164624 -0.149446 1.236187 0.245 Uiso 1 1 calc R U . . .
O1 O -0.2631(10) 0.0003(9) 1.1209(7) 0.304(8) Uani 1 1 d D . . . .
C103 C -0.3340(10) -0.0416(9) 1.2355(8) 0.205(6) Uani 1 1 d . U . . .
H10D H -0.355763 -0.006237 1.203619 0.308 Uiso 1 1 calc R U . . .
H10E H -0.338032 -0.020971 1.270965 0.308 Uiso 1 1 calc R U . . .
H10F H -0.367851 -0.078495 1.252368 0.308 Uiso 1 1 calc R U . . .
C7 C -0.1924(11) -0.0529(9) 1.1457(9) 0.209(5) Uani 1 1 d D U . . .
H7 H -0.133425 -0.067061 1.125297 0.250 Uiso 1 1 calc R U . . .
N92 N 0.2944(10) 0.2653(9) 0.1033(6) 0.209(4) Uani 1 1 d . U . . .
C89 C 0.2582(9) 0.2995(8) 0.1552(6) 0.168(5) Uani 1 1 d . U . . .
H89A H 0.303039 0.303934 0.170275 0.252 Uiso 1 1 calc R U . . .
H89B H 0.217926 0.273180 0.190463 0.252 Uiso 1 1 calc R U . . .
H89C H 0.228130 0.345417 0.141317 0.252 Uiso 1 1 calc R U . . .
C101 C 0.3770(16) 0.2421(14) 0.0960(11) 0.264(6) Uani 1 1 d . U . . .
H101 H 0.413411 0.249469 0.115764 0.317 Uiso 1 1 calc R U . . .
O5 O 0.3913(11) 0.2054(12) 0.0518(8) 0.334(7) Uani 1 1 d . U . . .
C88 C 0.2386(13) 0.2754(13) 0.0709(9) 0.273(8) Uani 1 1 d . U . . .
H88A H 0.183186 0.298914 0.094895 0.409 Uiso 1 1 calc R U . . .
H88B H 0.232502 0.230905 0.066430 0.409 Uiso 1 1 calc R U . . .
H88C H 0.259556 0.303849 0.028052 0.409 Uiso 1 1 calc R U . . .
C2 C 0.2504(12) -0.1126(14) 0.6834(15) 0.140(10) Uani 0.600(14) 1 d D U P D 1
H2A H 0.294032 -0.089050 0.682405 0.210 Uiso 0.600(14) 1 calc R U P D 1
H2B H 0.253035 -0.110875 0.639095 0.210 Uiso 0.600(14) 1 calc R U P D 1
H2C H 0.260323 -0.160738 0.705360 0.210 Uiso 0.600(14) 1 calc R U P D 1
C5 C 0.1514(16) -0.0777(8) 0.7910(8) 0.129(7) Uani 0.600(14) 1 d D U P D 1
H5A H 0.158748 -0.125422 0.814463 0.194 Uiso 0.600(14) 1 calc R U P D 1
H5B H 0.094405 -0.053590 0.811323 0.194 Uiso 0.600(14) 1 calc R U P D 1
H5C H 0.194193 -0.054542 0.792074 0.194 Uiso 0.600(14) 1 calc R U P D 1
C8 C 0.0959(14) -0.1086(9) 0.7139(14) 0.139(7) Uani 0.600(14) 1 d D U P D 1
H8A H 0.076511 -0.080979 0.677598 0.209 Uiso 0.600(14) 1 calc R U P D 1
H8B H 0.047545 -0.110013 0.753850 0.209 Uiso 0.600(14) 1 calc R U P D 1
H8C H 0.120434 -0.155571 0.706367 0.209 Uiso 0.600(14) 1 calc R U P D 1
C6 C 0.0875(17) -0.0986(14) 0.7795(15) 0.138(9) Uani 0.400(14) 1 d D U P D 2
H6A H 0.102321 -0.147219 0.798455 0.206 Uiso 0.400(14) 1 calc R U P D 2
H6B H 0.036870 -0.092026 0.766663 0.206 Uiso 0.400(14) 1 calc R U P D 2
H6C H 0.075747 -0.070346 0.811418 0.206 Uiso 0.400(14) 1 calc R U P D 2
C1 C 0.170(3) -0.1180(15) 0.6691(15) 0.151(9) Uani 0.400(14) 1 d D U P D 2
H1A H 0.222929 -0.112713 0.633224 0.227 Uiso 0.400(14) 1 calc R U P D 2
H1B H 0.121464 -0.100511 0.652838 0.227 Uiso 0.400(14) 1 calc R U P D 2
H1C H 0.170734 -0.166848 0.689281 0.227 Uiso 0.400(14) 1 calc R U P D 2
C4 C 0.2595(13) -0.096(2) 0.704(2) 0.139(12) Uani 0.400(14) 1 d D U P D 2
H4A H 0.287371 -0.070139 0.661931 0.208 Uiso 0.400(14) 1 calc R U P D 2
H4B H 0.277097 -0.145831 0.703934 0.208 Uiso 0.400(14) 1 calc R U P D 2
H4C H 0.276000 -0.085951 0.737361 0.208 Uiso 0.400(14) 1 calc R U P D 2
C110 C -0.2000(14) 0.136(2) 0.9796(17) 0.114(8) Uani 0.279(12) 1 d D U P A 2
H11A H -0.207293 0.143783 0.937238 0.171 Uiso 0.279(12) 1 d R U P A 2
H11B H -0.241153 0.170473 1.003758 0.171 Uiso 0.279(12) 1 d R U P A 2
H11C H -0.209403 0.089993 1.003488 0.171 Uiso 0.279(12) 1 d R U P A 2
C111 C -0.076(2) 0.0467(11) 0.9667(19) 0.091(9) Uani 0.279(12) 1 d D U P A 2
H11D H -0.057624 0.028987 0.926869 0.137 Uiso 0.279(12) 1 d R U P A 2
H11E H -0.112384 0.017437 1.001829 0.137 Uiso 0.279(12) 1 d R U P A 2
H11F H -0.025514 0.046687 0.977780 0.137 Uiso 0.279(12) 1 d R U P A 2
C87 C -0.110(3) 0.151(2) 1.0288(14) 0.135(9) Uani 0.279(12) 1 d D U P A 2
H87A H -0.170632 0.168593 1.046523 0.203 Uiso 0.279(12) 1 d R U P A 2
H87B H -0.078152 0.188993 1.011123 0.203 Uiso 0.279(12) 1 d R U P A 2
H87C H -0.089712 0.118693 1.063123 0.203 Uiso 0.279(12) 1 d R U P A 2


_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
Cu4 S00E 2.609(2) 2_566 ?
Cu4 Cl1 2.730(3) 2_566 ?
Cu4 O00M 2.019(4) 2_566 ?
Cu4 O00O 1.986(4) 2_566 ?
Cu4 O63 1.955(4) . ?
Cu4 O68 1.937(4) . ?
Cu8 Cu3 3.0072(12) . ?
Cu8 S009 2.625(2) . ?
Cu8 Cl1 2.727(2) . ?
Cu8 O00O 1.951(4) . ?
Cu8 O00Q 1.992(4) . ?
Cu8 O00R 1.965(5) . ?
Cu8 O66 1.971(4) 2_566 ?
Cu2 S00A 2.6309(19) . ?
Cu2 Cl0K 2.718(3) . ?
Cu2 O00N 1.992(5) . ?
Cu2 O71 2.002(4) . ?
Cu2 O67 1.943(5) . ?
Cu2 O012 1.967(5) . ?
Cu3 S00B 2.630(2) . ?
Cu3 Cl0K 2.716(2) . ?
Cu3 O00N 1.964(4) . ?
Cu3 O00Q 1.975(4) . ?
Cu3 O66 1.972(4) 2_566 ?
Cu3 O72 1.969(5) . ?
Cu6 S00H 2.602(2) . ?
Cu6 Cl1 2.567(2) . ?
Cu6 O00M 2.017(5) . ?
Cu6 O00S 1.953(5) . ?
Cu6 O70 1.964(5) 2_566 ?
Cu6 O7 2.107(5) . ?
Cu1 S00G 2.594(2) . ?
Cu1 Cl0K 2.595(2) . ?
Cu1 O71 1.959(4) . ?
Cu1 O70 2.071(5) . ?
Cu1 O7 1.991(4) 2_566 ?
Cu1 O79 2.064(6) . ?
Cu7 Cl1 2.651(3) . ?
Cu7 S00J 2.605(3) . ?
Cu7 O00R 2.002(5) . ?
Cu7 O00S 1.996(4) . ?
Cu7 O80 1.918(4) . ?
Cu7 O6 1.934(7) . ?
Cu5 Cl0K 2.598(3) 2_566 ?
Cu5 S00L 2.635(3) 2_566 ?
Cu5 O72 1.986(5) 2_566 ?
Cu5 O79 1.988(5) 2_566 ?
Cu5 O64 1.928(5) . ?
Cu5 O8 1.921(7) . ?
S009 C21 1.767(8) . ?
S009 C27 1.783(7) . ?
S00A C01B 1.784(7) . ?
S00A C58 1.764(8) . ?
S00B C57 1.773(7) . ?
S00B C50 1.775(9) . ?
P3 O00Q 1.554(5) . ?
P3 O012 1.498(5) . ?
P3 O80 1.514(5) . ?
P3 C90 1.776(9) . ?
P2 O66 1.557(5) . ?
P2 O63 1.530(4) . ?
P2 O64 1.511(5) . ?
P2 C37 1.778(10) . ?
S00E C15 1.755(8) . ?
S00E C23 1.781(7) . ?
P1 O70 1.552(5) . ?
P1 O68 1.504(5) . ?
P1 O67 1.510(5) . ?
P1 C39 1.782(8) . ?
S00G C45 1.761(8) . ?
S00G C73 1.762(9) . ?
S00H C11 1.767(9) . ?
S00H C107 1.789(8) . ?
S00J C17 1.784(8) . ?
S00J C105 1.792(8) . ?
S00L C54 1.788(9) . ?
S00L C78 1.790(9) . ?
O00M C10 1.348(8) . ?
O00N C59 1.353(7) . ?
O00O C22 1.340(8) . ?
C61 O7 1.323(8) . ?
C61 C91 1.340(13) . ?
C61 C68 1.444(11) . ?
C61 C100 2.000(13) . ?
O00R C16 1.365(8) . ?
O00S C106 1.330(8) . ?
O71 C44 1.339(7) . ?
O72 C55 1.351(9) . ?
O79 C77 1.319(8) . ?
C106 C105 1.397(10) . ?
C106 C107 1.424(10) . ?
C21 C16 1.391(11) . ?
C21 C20 1.374(10) . ?
C10 C11 1.423(10) . ?
C10 C15 1.390(10) . ?
C59 C58 1.404(9) . ?
C59 C57 1.390(10) . ?
C44 C45 1.407(9) . ?
C44 C01B 1.409(9) . ?
C45 C49 1.405(9) . ?
C01B C47 1.364(9) . ?
C58 C60 1.382(9) . ?
C57 C56 1.403(9) . ?
C55 C50 1.384(11) . ?
C55 C54 1.387(11) . ?
C22 C27 1.402(9) . ?
C22 C23 1.401(9) . ?
C27 C26 1.399(10) . ?
C11 C12 1.409(10) . ?
C17 C16 1.407(10) . ?
C17 C18 1.391(11) . ?
C15 C14 1.417(9) . ?
C50 C51 1.399(11) . ?
O8 C91 1.288(12) . ?
C39 C02E 1.381(11) . ?
C39 C40 1.388(12) . ?
C01O C49 1.389(11) . ?
C01O C47 1.363(11) . ?
C01O C96 1.507(11) . ?
C73 C74 1.377(10) . ?
C73 C77 1.435(10) . ?
C49 H49 0.9500 . ?
C105 C108 1.382(11) . ?
C47 H47 0.9500 . ?
C23 C24 1.376(10) . ?
C107 C9 1.390(10) . ?
C25 C24 1.395(11) . ?
C25 C26 1.374(11) . ?
C25 C02U 1.579(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(12) . ?
C14 H14 0.9500 . ?
C14 C13 1.400(12) . ?
C56 H56 0.9500 . ?
C56 C026 1.419(11) . ?
O6 C68 1.195(10) . ?
C13 C102 1.555(11) . ?
C20 H20 0.9500 . ?
C20 C02N 1.394(12) . ?
C77 C78 1.399(12) . ?
C60 H60 0.9500 . ?
C60 C026 1.385(11) . ?
C026 C034 1.527(12) . ?
C75 C76 1.385(12) . ?
C75 C02W 1.565(12) . ?
C54 C53 1.457(13) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C37 C32 1.414(13) . ?
C37 C36 1.391(13) . ?
C76 H76 0.9500 . ?
C76 C78 1.444(11) . ?
C28 C9 1.378(11) . ?
C28 C108 1.411(12) . ?
C28 C033 1.543(12) . ?
C02E H02E 0.9500 . ?
C02E C43 1.336(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.358(14) . ?
C18 H18 0.9500 . ?
C18 C02N 1.335(13) . ?
C9 H9 0.9500 . ?
C108 H108 0.9500 . ?
C90 C94 1.389(13) . ?
C90 C67 1.508(14) . ?
C102 C3 1.497(14) . ?
C102 C84 1.520(16) . ?
C102 C109 1.634(17) . ?
C102 C110 1.55(2) . ?
C102 C111 1.52(2) . ?
C102 C87 1.59(2) . ?
C02N C80 1.580(14) . ?
C96 C98 1.548(15) . ?
C96 C69 1.512(17) . ?
C96 C97 1.487(15) . ?
C43 H43 0.9500 . ?
C43 C42 1.346(16) . ?
C94 H94 0.9500 . ?
C94 C64 1.406(13) . ?
C91 C68 1.974(15) . ?
C91 C100 1.446(8) . ?
C68 C100 1.437(8) . ?
C80 C79 1.505(18) . ?
C80 C99 1.495(17) . ?
C80 C19 1.454(16) . ?
C02U C2 1.533(18) . ?
C02U C5 1.554(17) . ?
C02U C8 1.507(18) . ?
C02U C6 1.54(2) . ?
C02U C1 1.55(2) . ?
C02U C4 1.54(2) . ?
O2 C100 1.372(11) . ?
C02W C83 1.59(3) . ?
C02W C66 1.51(3) . ?
C02W C71 1.54(3) . ?
C02W C72 1.45(3) . ?
C02W C86 1.71(3) . ?
C02W C33 1.46(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.367(14) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(14) . ?
C52 C70 1.621(16) . ?
C32 H32 0.9500 . ?
C32 C34 1.360(14) . ?
C36 H36 0.9500 . ?
C36 C38 1.433(15) . ?
C033 C31 1.487(15) . ?
C033 C30 1.586(19) . ?
C033 C29 1.466(16) . ?
C034 C03B 1.566(14) . ?
C034 C48 1.477(16) . ?
C034 C03N 1.553(18) . ?
C38 H38 0.9500 . ?
C38 C35 1.363(16) . ?
C64 H64 0.9500 . ?
C64 C46 1.369(17) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.337(16) . ?
C41 H41 0.9500 . ?
C35 H35 0.9500 . ?
C03B H03A 0.9800 . ?
C03B H03B 0.9800 . ?
C03B H03C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C03N H03D 0.9800 . ?
C03N H03E 0.9800 . ?
C03N H03F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C93 1.439(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C70 C95 1.48(3) . ?
C70 C81 1.42(3) . ?
C70 C63 1.61(3) . ?
C70 C62 1.41(4) . ?
C70 C82 1.61(3) . ?
C70 H70 1.2930 . ?
C70 C65 1.53(4) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C46 1.406(18) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C46 H46 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C66 H66A 0.9798 . ?
C66 H66B 0.9802 . ?
C66 H66C 0.9799 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C82 H82A 0.9701 . ?
C82 H70 0.9701 . ?
C82 H82B 0.9704 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C72 H72A 0.9802 . ?
C72 H72B 0.9803 . ?
C72 H72C 0.9799 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N104 C85 1.421(14) . ?
N104 C103 1.504(16) . ?
N104 C7 1.298(17) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O1 C7 1.570(9) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C7 H7 0.9500 . ?
N92 C89 1.398(15) . ?
N92 C101 1.34(2) . ?
N92 C88 1.353(18) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C101 H101 0.9500 . ?
C101 O5 1.33(2) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C110 H11A 0.9798 . ?
C110 H11B 0.9797 . ?
C110 H11C 0.9795 . ?
C111 H11D 0.9801 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9798 . ?
C87 H87A 0.9802 . ?
C87 H87B 0.9801 . ?
C87 H87C 0.9801 . ?

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
S00E Cu4 Cl1 157.60(8) 2_566 2_566 ?
O00M Cu4 S00E 80.73(14) 2_566 2_566 ?
O00M Cu4 Cl1 81.51(14) 2_566 2_566 ?
O00O Cu4 S00E 81.86(13) 2_566 2_566 ?
O00O Cu4 Cl1 84.53(14) 2_566 2_566 ?
O00O Cu4 O00M 89.76(18) 2_566 2_566 ?
O63 Cu4 S00E 104.39(16) . 2_566 ?
O63 Cu4 Cl1 92.98(16) . 2_566 ?
O63 Cu4 O00M 174.4(2) . 2_566 ?
O63 Cu4 O00O 88.79(18) . 2_566 ?
O68 Cu4 S00E 98.81(16) . 2_566 ?
O68 Cu4 Cl1 94.81(16) . 2_566 ?
O68 Cu4 O00M 90.27(19) . 2_566 ?
O68 Cu4 O00O 179.3(2) . 2_566 ?
O68 Cu4 O63 91.11(19) . . ?
S009 Cu8 Cu3 98.24(5) . . ?
S009 Cu8 Cl1 158.47(6) . . ?
Cl1 Cu8 Cu3 103.28(5) . . ?
O00O Cu8 Cu3 130.56(14) . . ?
O00O Cu8 S009 81.13(13) . . ?
O00O Cu8 Cl1 85.26(14) . . ?
O00O Cu8 O00Q 169.93(18) . . ?
O00O Cu8 O00R 94.81(18) . . ?
O00O Cu8 O66 90.86(18) . 2_566 ?
O00Q Cu8 Cu3 40.49(13) . . ?
O00Q Cu8 S009 103.54(14) . . ?
O00Q Cu8 Cl1 92.64(14) . . ?
O00R Cu8 Cu3 134.25(13) . . ?
O00R Cu8 S009 81.23(15) . . ?
O00R Cu8 Cl1 83.39(15) . . ?
O00R Cu8 O00Q 94.73(19) . . ?
O00R Cu8 O66 174.17(19) . 2_566 ?
O66 Cu8 Cu3 40.32(12) 2_566 . ?
O66 Cu8 S009 101.05(15) 2_566 . ?
O66 Cu8 Cl1 95.74(15) 2_566 . ?
O66 Cu8 O00Q 79.53(18) 2_566 . ?
S00A Cu2 Cl0K 155.27(8) . . ?
O00N Cu2 S00A 80.50(12) . . ?
O00N Cu2 Cl0K 84.38(13) . . ?
O00N Cu2 O71 91.58(18) . . ?
O71 Cu2 S00A 79.70(13) . . ?
O71 Cu2 Cl0K 81.29(13) . . ?
O67 Cu2 S00A 107.79(16) . . ?
O67 Cu2 Cl0K 87.87(16) . . ?
O67 Cu2 O00N 171.71(19) . . ?
O67 Cu2 O71 90.12(19) . . ?
O67 Cu2 O012 89.0(2) . . ?
O012 Cu2 S00A 102.49(17) . . ?
O012 Cu2 Cl0K 96.67(16) . . ?
O012 Cu2 O00N 89.0(2) . . ?
O012 Cu2 O71 177.8(2) . . ?
S00B Cu3 Cu8 98.65(5) . . ?
S00B Cu3 Cl0K 158.76(7) . . ?
Cl0K Cu3 Cu8 102.53(5) . . ?
O00N Cu3 Cu8 134.49(14) . . ?
O00N Cu3 S00B 81.29(13) . . ?
O00N Cu3 Cl0K 84.96(13) . . ?
O00N Cu3 O00Q 93.64(18) . . ?
O00N Cu3 O66 169.0(2) . 2_566 ?
O00N Cu3 O72 93.63(19) . . ?
O00Q Cu3 Cu8 40.92(12) . . ?
O00Q Cu3 S00B 96.96(14) . . ?
O00Q Cu3 Cl0K 100.00(15) . . ?
O66 Cu3 Cu8 40.28(13) 2_566 . ?
O66 Cu3 S00B 108.14(15) 2_566 . ?
O66 Cu3 Cl0K 87.43(15) 2_566 . ?
O66 Cu3 O00Q 79.92(18) 2_566 . ?
O72 Cu3 Cu8 131.59(14) . . ?
O72 Cu3 S00B 81.13(16) . . ?
O72 Cu3 Cl0K 83.69(16) . . ?
O72 Cu3 O00Q 172.1(2) . . ?
O72 Cu3 O66 93.36(19) . 2_566 ?
Cl1 Cu6 S00H 159.90(8) . . ?
O00M Cu6 S00H 80.31(12) . . ?
O00M Cu6 Cl1 85.84(13) . . ?
O00M Cu6 O7 171.85(18) . . ?
O00S Cu6 S00H 81.85(13) . . ?
O00S Cu6 Cl1 84.51(13) . . ?
O00S Cu6 O00M 93.31(19) . . ?
O00S Cu6 O70 172.6(2) . 2_566 ?
O00S Cu6 O7 94.82(19) . . ?
O70 Cu6 S00H 98.03(14) 2_566 . ?
O70 Cu6 Cl1 97.38(14) 2_566 . ?
O70 Cu6 O00M 94.0(2) 2_566 . ?
O70 Cu6 O7 77.9(2) 2_566 . ?
O7 Cu6 S00H 101.44(12) . . ?
O7 Cu6 Cl1 94.33(12) . . ?
S00G Cu1 Cl0K 156.73(8) . . ?
O71 Cu1 S00G 82.82(13) . . ?
O71 Cu1 Cl0K 85.36(13) . . ?
O71 Cu1 O70 89.3(2) . . ?
O71 Cu1 O7 167.4(2) . 2_566 ?
O71 Cu1 O79 93.1(2) . . ?
O70 Cu1 S00G 100.62(14) . . ?
O70 Cu1 Cl0K 99.21(14) . . ?
O7 Cu1 S00G 100.91(13) 2_566 . ?
O7 Cu1 Cl0K 94.95(13) 2_566 . ?
O7 Cu1 O70 78.20(19) 2_566 . ?
O7 Cu1 O79 99.3(2) 2_566 . ?
O79 Cu1 S00G 79.28(13) . . ?
O79 Cu1 Cl0K 81.44(14) . . ?
O79 Cu1 O70 177.5(2) . . ?
S00J Cu7 Cl1 157.11(8) . . ?
O00R Cu7 Cl1 84.77(15) . . ?
O00R Cu7 S00J 80.34(15) . . ?
O00S Cu7 Cl1 81.47(14) . . ?
O00S Cu7 S00J 82.26(14) . . ?
O00S Cu7 O00R 93.77(18) . . ?
O80 Cu7 Cl1 90.73(17) . . ?
O80 Cu7 S00J 107.20(18) . . ?
O80 Cu7 O00R 92.8(2) . . ?
O80 Cu7 O00S 169.3(2) . . ?
O80 Cu7 O6 86.9(3) . . ?
O6 Cu7 Cl1 112.8(2) . . ?
O6 Cu7 S00J 82.9(2) . . ?
O6 Cu7 O00R 162.4(3) . . ?
O6 Cu7 O00S 89.3(2) . . ?
Cl0K Cu5 S00L 158.83(8) 2_566 2_566 ?
O72 Cu5 Cl0K 86.58(16) 2_566 2_566 ?
O72 Cu5 S00L 79.99(16) 2_566 2_566 ?
O72 Cu5 O79 93.08(19) 2_566 2_566 ?
O79 Cu5 Cl0K 82.77(16) 2_566 2_566 ?
O79 Cu5 S00L 81.70(16) 2_566 2_566 ?
O64 Cu5 Cl0K 92.68(18) . 2_566 ?
O64 Cu5 S00L 103.95(19) . 2_566 ?
O64 Cu5 O72 91.8(2) . 2_566 ?
O64 Cu5 O79 173.1(2) . 2_566 ?
O8 Cu5 Cl0K 111.3(3) . 2_566 ?
O8 Cu5 S00L 83.0(3) . 2_566 ?
O8 Cu5 O72 162.1(3) . 2_566 ?
O8 Cu5 O79 89.9(3) . 2_566 ?
O8 Cu5 O64 86.9(3) . . ?
C21 S009 Cu8 92.2(3) . . ?
C21 S009 C27 100.6(3) . . ?
C27 S009 Cu8 91.8(2) . . ?
C01B S00A Cu2 93.7(2) . . ?
C58 S00A Cu2 91.9(2) . . ?
C58 S00A C01B 100.3(3) . . ?
C57 S00B Cu3 91.4(2) . . ?
C57 S00B C50 102.4(4) . . ?
C50 S00B Cu3 91.7(3) . . ?
O00Q P3 C90 106.3(4) . . ?
O012 P3 O00Q 111.7(3) . . ?
O012 P3 O80 111.5(3) . . ?
O012 P3 C90 108.0(4) . . ?
O80 P3 O00Q 111.7(3) . . ?
O80 P3 C90 107.4(4) . . ?
O66 P2 C37 105.0(4) . . ?
O63 P2 O66 111.8(3) . . ?
O63 P2 C37 108.8(4) . . ?
O64 P2 O66 110.5(3) . . ?
O64 P2 O63 110.8(3) . . ?
O64 P2 C37 109.8(4) . . ?
C15 S00E Cu4 91.5(3) . 2_566 ?
C15 S00E C23 102.3(3) . . ?
C23 S00E Cu4 91.8(2) . 2_566 ?
O70 P1 C39 107.0(4) . . ?
O68 P1 O70 111.8(3) . . ?
O68 P1 O67 110.1(3) . . ?
O68 P1 C39 108.8(4) . . ?
O67 P1 O70 111.7(3) . . ?
O67 P1 C39 107.3(3) . . ?
C45 S00G Cu1 91.1(2) . . ?
C45 S00G C73 102.5(4) . . ?
C73 S00G Cu1 95.3(2) . . ?
C11 S00H Cu6 92.2(2) . . ?
C11 S00H C107 104.3(3) . . ?
C107 S00H Cu6 92.0(2) . . ?
Cu8 Cl1 Cu4 73.01(6) . 2_566 ?
Cu6 Cl1 Cu4 75.61(6) . 2_566 ?
Cu6 Cl1 Cu8 118.22(8) . . ?
Cu6 Cl1 Cu7 77.99(7) . . ?
Cu7 Cl1 Cu4 120.12(8) . 2_566 ?
Cu7 Cl1 Cu8 74.12(6) . . ?
C17 S00J Cu7 93.8(3) . . ?
C17 S00J C105 102.9(4) . . ?
C105 S00J Cu7 91.8(3) . . ?
Cu3 Cl0K Cu2 72.44(6) . . ?
Cu1 Cl0K Cu2 75.77(6) . . ?
Cu1 Cl0K Cu3 119.66(8) . . ?
Cu1 Cl0K Cu5 79.70(8) . 2_566 ?
Cu5 Cl0K Cu2 120.52(8) 2_566 . ?
Cu5 Cl0K Cu3 74.58(7) 2_566 . ?
C54 S00L Cu5 92.7(3) . 2_566 ?
C54 S00L C78 104.3(4) . . ?
C78 S00L Cu5 90.3(3) . 2_566 ?
Cu6 O00M Cu4 107.24(19) . 2_566 ?
C10 O00M Cu4 120.3(5) . 2_566 ?
C10 O00M Cu6 122.9(4) . . ?
Cu3 O00N Cu2 108.54(18) . . ?
C59 O00N Cu2 123.7(4) . . ?
C59 O00N Cu3 123.4(4) . . ?
Cu8 O00O Cu4 111.1(2) . 2_566 ?
C22 O00O Cu4 123.4(4) . 2_566 ?
C22 O00O Cu8 125.4(4) . . ?
O7 C61 C91 135.2(7) . . ?
O7 C61 C68 134.0(7) . . ?
O7 C61 C100 175.1(6) . . ?
C91 C61 C68 90.3(7) . . ?
C91 C61 C100 46.3(5) . . ?
C68 C61 C100 45.9(4) . . ?
Cu3 O00Q Cu8 98.6(2) . . ?
P3 O00Q Cu8 130.6(3) . . ?
P3 O00Q Cu3 127.8(2) . . ?
Cu8 O00R Cu7 109.6(2) . . ?
C16 O00R Cu8 122.8(5) . . ?
C16 O00R Cu7 123.7(5) . . ?
Cu6 O00S Cu7 112.5(2) . . ?
C106 O00S Cu6 125.2(4) . . ?
C106 O00S Cu7 122.3(4) . . ?
Cu1 O71 Cu2 111.01(18) . . ?
C44 O71 Cu2 125.8(4) . . ?
C44 O71 Cu1 123.0(4) . . ?
Cu8 O66 Cu3 99.4(2) 2_566 2_566 ?
P2 O66 Cu8 126.5(2) . 2_566 ?
P2 O66 Cu3 133.8(3) . 2_566 ?
P2 O63 Cu4 130.6(3) . . ?
Cu6 O70 Cu1 101.7(2) 2_566 . ?
P1 O70 Cu6 131.0(3) . 2_566 ?
P1 O70 Cu1 125.1(3) . . ?
Cu1 O7 Cu6 99.5(2) 2_566 . ?
C61 O7 Cu6 130.0(4) . . ?
C61 O7 Cu1 129.8(4) . 2_566 ?
P1 O68 Cu4 138.0(3) . . ?
Cu3 O72 Cu5 109.1(2) . 2_566 ?
C55 O72 Cu3 124.3(5) . . ?
C55 O72 Cu5 125.9(5) . 2_566 ?
P1 O67 Cu2 132.8(3) . . ?
Cu5 O79 Cu1 110.4(2) 2_566 . ?
C77 O79 Cu1 123.8(5) . . ?
C77 O79 Cu5 122.7(5) . 2_566 ?
P3 O012 Cu2 135.9(3) . . ?
P2 O64 Cu5 135.7(3) . . ?
P3 O80 Cu7 138.1(3) . . ?
O00S C106 C105 123.4(6) . . ?
O00S C106 C107 120.9(7) . . ?
C105 C106 C107 115.6(7) . . ?
C16 C21 S009 120.1(6) . . ?
C20 C21 S009 119.1(7) . . ?
C20 C21 C16 120.7(8) . . ?
O00M C10 C11 118.8(7) . . ?
O00M C10 C15 121.7(6) . . ?
C15 C10 C11 119.4(6) . . ?
O00N C59 C58 120.0(6) . . ?
O00N C59 C57 121.6(6) . . ?
C57 C59 C58 118.3(6) . . ?
O71 C44 C45 121.1(6) . . ?
O71 C44 C01B 121.5(6) . . ?
C45 C44 C01B 117.4(6) . . ?
C44 C45 S00G 121.8(5) . . ?
C49 C45 S00G 118.9(6) . . ?
C49 C45 C44 119.2(7) . . ?
C44 C01B S00A 119.1(5) . . ?
C47 C01B S00A 121.4(6) . . ?
C47 C01B C44 119.5(7) . . ?
C59 C58 S00A 121.6(5) . . ?
C60 C58 S00A 118.6(6) . . ?
C60 C58 C59 119.7(7) . . ?
C59 C57 S00B 121.0(5) . . ?
C59 C57 C56 121.0(7) . . ?
C56 C57 S00B 118.0(6) . . ?
O72 C55 C50 121.5(7) . . ?
O72 C55 C54 120.6(8) . . ?
C50 C55 C54 117.9(8) . . ?
O00O C22 C27 121.2(6) . . ?
O00O C22 C23 121.8(6) . . ?
C23 C22 C27 117.0(7) . . ?
C22 C27 S009 120.2(5) . . ?
C26 C27 S009 118.9(6) . . ?
C26 C27 C22 120.9(7) . . ?
C10 C11 S00H 121.4(5) . . ?
C12 C11 S00H 120.1(6) . . ?
C12 C11 C10 118.5(8) . . ?
C16 C17 S00J 119.2(6) . . ?
C18 C17 S00J 120.3(7) . . ?
C18 C17 C16 120.5(8) . . ?
C10 C15 S00E 121.3(5) . . ?
C10 C15 C14 119.7(7) . . ?
C14 C15 S00E 119.0(7) . . ?
C55 C50 S00B 121.1(6) . . ?
C55 C50 C51 121.3(8) . . ?
C51 C50 S00B 117.5(7) . . ?
C91 O8 Cu5 124.2(8) . . ?
O00R C16 C21 122.2(7) . . ?
O00R C16 C17 121.1(8) . . ?
C21 C16 C17 116.6(7) . . ?
C02E C39 P1 125.2(8) . . ?
C02E C39 C40 116.2(8) . . ?
C40 C39 P1 118.2(7) . . ?
C49 C01O C96 119.4(8) . . ?
C47 C01O C49 114.6(7) . . ?
C47 C01O C96 126.0(9) . . ?
C74 C73 S00G 120.4(6) . . ?
C74 C73 C77 121.0(8) . . ?
C77 C73 S00G 118.6(6) . . ?
C45 C49 H49 118.3 . . ?
C01O C49 C45 123.4(7) . . ?
C01O C49 H49 118.3 . . ?
C106 C105 S00J 120.1(6) . . ?
C108 C105 S00J 116.6(7) . . ?
C108 C105 C106 123.3(7) . . ?
C01B C47 H47 117.1 . . ?
C01O C47 C01B 125.8(8) . . ?
C01O C47 H47 117.1 . . ?
C22 C23 S00E 120.8(5) . . ?
C24 C23 S00E 118.7(6) . . ?
C24 C23 C22 120.5(7) . . ?
C106 C107 S00H 119.6(6) . . ?
C9 C107 S00H 119.3(6) . . ?
C9 C107 C106 120.7(7) . . ?
C24 C25 C02U 121.8(8) . . ?
C26 C25 C24 116.7(8) . . ?
C26 C25 C02U 121.5(8) . . ?
C73 C74 H74 118.6 . . ?
C73 C74 C75 122.8(8) . . ?
C75 C74 H74 118.6 . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.0(8) . . ?
C13 C12 H12 118.5 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.4(9) . . ?
C13 C14 H14 119.3 . . ?
C57 C56 H56 119.5 . . ?
C57 C56 C026 121.0(8) . . ?
C026 C56 H56 119.5 . . ?
C68 O6 Cu7 124.7(8) . . ?
C12 C13 C14 118.0(7) . . ?
C12 C13 C102 123.0(9) . . ?
C14 C13 C102 119.0(10) . . ?
C21 C20 H20 118.9 . . ?
C21 C20 C02N 122.1(9) . . ?
C02N C20 H20 118.9 . . ?
O79 C77 C73 121.7(8) . . ?
O79 C77 C78 122.1(7) . . ?
C78 C77 C73 116.2(7) . . ?
C58 C60 H60 118.0 . . ?
C58 C60 C026 123.9(8) . . ?
C026 C60 H60 118.0 . . ?
C56 C026 C034 122.2(8) . . ?
C60 C026 C56 115.9(7) . . ?
C60 C026 C034 121.8(8) . . ?
C74 C75 C02W 121.5(9) . . ?
C76 C75 C74 118.3(7) . . ?
C76 C75 C02W 120.0(10) . . ?
C55 C54 S00L 120.6(7) . . ?
C55 C54 C53 119.5(9) . . ?
C53 C54 S00L 119.9(8) . . ?
C23 C24 C25 122.7(8) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.8(7) . . ?
C25 C26 H26 119.1 . . ?
C32 C37 P2 120.7(7) . . ?
C36 C37 P2 123.7(9) . . ?
C36 C37 C32 115.6(10) . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C78 119.8(9) . . ?
C78 C76 H76 120.1 . . ?
C9 C28 C108 117.0(7) . . ?
C9 C28 C033 121.9(8) . . ?
C108 C28 C033 121.0(8) . . ?
C39 C02E H02E 118.3 . . ?
C43 C02E C39 123.4(10) . . ?
C43 C02E H02E 118.3 . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 121.9(10) . . ?
C52 C51 H51 119.0 . . ?
C17 C18 H18 118.7 . . ?
C02N C18 C17 122.7(9) . . ?
C02N C18 H18 118.7 . . ?
C77 C78 S00L 121.5(6) . . ?
C77 C78 C76 121.8(8) . . ?
C76 C78 S00L 116.6(7) . . ?
C107 C9 H9 118.6 . . ?
C28 C9 C107 122.8(7) . . ?
C28 C9 H9 118.6 . . ?
C105 C108 C28 120.4(8) . . ?
C105 C108 H108 119.8 . . ?
C28 C108 H108 119.8 . . ?
C94 C90 P3 124.0(8) . . ?
C94 C90 C67 119.4(9) . . ?
C67 C90 P3 116.3(8) . . ?
C13 C102 C109 105.1(9) . . ?
C13 C102 C87 119.4(19) . . ?
C3 C102 C13 109.0(9) . . ?
C3 C102 C84 119.2(12) . . ?
C3 C102 C109 100.0(11) . . ?
C84 C102 C13 112.3(10) . . ?
C84 C102 C109 109.7(11) . . ?
C110 C102 C13 106.8(15) . . ?
C110 C102 C87 95(2) . . ?
C111 C102 C13 109.0(16) . . ?
C111 C102 C110 104(2) . . ?
C111 C102 C87 120(2) . . ?
C20 C02N C80 119.2(10) . . ?
C18 C02N C20 117.3(9) . . ?
C18 C02N C80 123.5(10) . . ?
C01O C96 C98 111.8(9) . . ?
C01O C96 C69 106.8(10) . . ?
C69 C96 C98 110.3(11) . . ?
C97 C96 C01O 114.7(10) . . ?
C97 C96 C98 106.2(11) . . ?
C97 C96 C69 107.0(11) . . ?
C02E C43 H43 120.2 . . ?
C02E C43 C42 119.7(11) . . ?
C42 C43 H43 120.2 . . ?
C90 C94 H94 118.0 . . ?
C90 C94 C64 124.0(11) . . ?
C64 C94 H94 118.0 . . ?
C61 C91 C68 47.0(5) . . ?
C61 C91 C100 91.7(8) . . ?
O8 C91 C61 145.5(9) . . ?
O8 C91 C68 166.3(9) . . ?
O8 C91 C100 122.6(11) . . ?
C100 C91 C68 46.6(5) . . ?
C61 C68 C91 42.7(5) . . ?
O6 C68 C61 144.1(10) . . ?
O6 C68 C91 172.9(9) . . ?
O6 C68 C100 127.0(10) . . ?
C100 C68 C61 88.0(7) . . ?
C100 C68 C91 47.0(5) . . ?
C79 C80 C02N 110.8(11) . . ?
C99 C80 C02N 105.4(10) . . ?
C99 C80 C79 109.0(11) . . ?
C19 C80 C02N 110.3(10) . . ?
C19 C80 C79 107.7(13) . . ?
C19 C80 C99 113.5(13) . . ?
C2 C02U C25 111.4(14) . . ?
C2 C02U C5 113.4(17) . . ?
C5 C02U C25 106.3(9) . . ?
C8 C02U C25 104.4(11) . . ?
C8 C02U C2 108.5(16) . . ?
C8 C02U C5 112.6(15) . . ?
C6 C02U C25 112.7(13) . . ?
C6 C02U C1 106(2) . . ?
C1 C02U C25 105.1(14) . . ?
C4 C02U C25 106(2) . . ?
C4 C02U C6 133(2) . . ?
C4 C02U C1 88(2) . . ?
C75 C02W C83 110.6(16) . . ?
C75 C02W C86 104.1(10) . . ?
C66 C02W C75 106.2(13) . . ?
C66 C02W C83 131(2) . . ?
C66 C02W C71 99.5(17) . . ?
C71 C02W C75 107.7(12) . . ?
C71 C02W C83 98.3(18) . . ?
C72 C02W C75 112.0(14) . . ?
C72 C02W C86 106.0(18) . . ?
C72 C02W C33 116(2) . . ?
C33 C02W C75 110.9(15) . . ?
C33 C02W C86 106.4(19) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.6(9) . . ?
C52 C53 H53 119.7 . . ?
C43 C42 H42 119.3 . . ?
C43 C42 C41 121.5(11) . . ?
C41 C42 H42 119.3 . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.9(11) . . ?
C41 C40 H40 119.1 . . ?
C51 C52 C53 118.6(10) . . ?
C51 C52 C70 123.0(12) . . ?
C53 C52 C70 118.3(12) . . ?
C37 C32 H32 118.2 . . ?
C34 C32 C37 123.7(11) . . ?
C34 C32 H32 118.2 . . ?
C37 C36 H36 119.4 . . ?
C37 C36 C38 121.2(12) . . ?
C38 C36 H36 119.4 . . ?
C28 C033 C30 105.4(11) . . ?
C31 C033 C28 112.2(9) . . ?
C31 C033 C30 109.4(12) . . ?
C29 C033 C28 112.2(9) . . ?
C29 C033 C31 109.0(13) . . ?
C29 C033 C30 108.6(11) . . ?
C026 C034 C03B 108.0(8) . . ?
C026 C034 C03N 108.5(10) . . ?
C48 C034 C026 111.7(9) . . ?
C48 C034 C03B 107.3(11) . . ?
C48 C034 C03N 112.6(12) . . ?
C03N C034 C03B 108.5(10) . . ?
C36 C38 H38 121.4 . . ?
C35 C38 C36 117.3(12) . . ?
C35 C38 H38 121.4 . . ?
C94 C64 H64 122.1 . . ?
C46 C64 C94 115.7(13) . . ?
C46 C64 H64 122.1 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C32 C34 H34 120.8 . . ?
C35 C34 C32 118.3(13) . . ?
C35 C34 H34 120.8 . . ?
C42 C41 C40 117.2(12) . . ?
C42 C41 H41 121.4 . . ?
C40 C41 H41 121.4 . . ?
C38 C35 H35 118.1 . . ?
C34 C35 C38 123.9(14) . . ?
C34 C35 H35 118.1 . . ?
C034 C03B H03A 109.5 . . ?
C034 C03B H03B 109.5 . . ?
C034 C03B H03C 109.5 . . ?
H03A C03B H03B 109.5 . . ?
H03A C03B H03C 109.5 . . ?
H03B C03B H03C 109.5 . . ?
C91 C100 C61 42.0(6) . . ?
C68 C100 C61 46.2(5) . . ?
C68 C100 C91 86.4(8) . . ?
O2 C100 C61 175.7(9) . . ?
O2 C100 C91 138.1(10) . . ?
O2 C100 C68 134.9(9) . . ?
C102 C3 H3A 109.5 . . ?
C102 C3 H3B 109.5 . . ?
C102 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C034 C48 H48A 109.5 . . ?
C034 C48 H48B 109.5 . . ?
C034 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C102 C84 H84A 109.5 . . ?
C102 C84 H84B 109.5 . . ?
C102 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C033 C31 H31A 109.5 . . ?
C033 C31 H31B 109.5 . . ?
C033 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C80 C99 H99A 109.5 . . ?
C80 C99 H99B 109.5 . . ?
C80 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C033 C30 H30A 109.5 . . ?
C033 C30 H30B 109.5 . . ?
C033 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C034 C03N H03D 109.5 . . ?
C034 C03N H03E 109.5 . . ?
C034 C03N H03F 109.5 . . ?
H03D C03N H03E 109.5 . . ?
H03D C03N H03F 109.5 . . ?
H03E C03N H03F 109.5 . . ?
C80 C19 H19A 109.5 . . ?
C80 C19 H19B 109.5 . . ?
C80 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C90 C67 H67A 108.7 . . ?
C90 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C93 C67 C90 114.0(12) . . ?
C93 C67 H67A 108.7 . . ?
C93 C67 H67B 108.7 . . ?
C96 C69 H69A 109.5 . . ?
C96 C69 H69B 109.5 . . ?
C96 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C033 C29 H29A 109.5 . . ?
C033 C29 H29B 109.5 . . ?
C033 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C02W C83 H83A 109.5 . . ?
C02W C83 H83B 109.5 . . ?
C02W C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C102 C109 H10A 109.5 . . ?
C102 C109 H10B 109.5 . . ?
C102 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C52 C70 H70 103.5 . . ?
C95 C70 C52 112.2(15) . . ?
C95 C70 C63 109.6(19) . . ?
C81 C70 C52 104.6(17) . . ?
C81 C70 C95 121(2) . . ?
C81 C70 C63 102(2) . . ?
C63 C70 C52 106.1(14) . . ?
C62 C70 C52 108(2) . . ?
C62 C70 C82 115(2) . . ?
C62 C70 H70 79.0 . . ?
C62 C70 C65 129(2) . . ?
C82 C70 C52 100.5(15) . . ?
C82 C70 H70 37.1 . . ?
C65 C70 C52 111.0(17) . . ?
C65 C70 C82 89(2) . . ?
C65 C70 H70 120.9 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C67 C93 H93A 107.1 . . ?
C67 C93 H93B 107.1 . . ?
H93A C93 H93B 106.8 . . ?
C46 C93 C67 121.1(13) . . ?
C46 C93 H93A 107.1 . . ?
C46 C93 H93B 107.1 . . ?
C70 C95 H95A 109.5 . . ?
C70 C95 H95B 109.5 . . ?
C70 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C64 C46 C93 124.7(14) . . ?
C64 C46 H46 117.7 . . ?
C93 C46 H46 117.7 . . ?
C70 C81 H81A 109.5 . . ?
C70 C81 H81B 109.5 . . ?
C70 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C02W C66 H66A 110.7 . . ?
C02W C66 H66B 109.1 . . ?
C02W C66 H66C 108.6 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C02W C71 H71A 109.5 . . ?
C02W C71 H71B 109.5 . . ?
C02W C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C63 H63A 109.5 . . ?
C70 C63 H63B 109.5 . . ?
C70 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C70 C62 H62A 109.5 . . ?
C70 C62 H62B 109.5 . . ?
C70 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C70 C82 H82A 131.4 . . ?
C70 C82 H70 53.6 . . ?
C70 C82 H82B 119.1 . . ?
H82A C82 H70 109.4 . . ?
H82A C82 H82B 109.5 . . ?
H70 C82 H82B 109.5 . . ?
C70 C65 H65A 109.5 . . ?
C70 C65 H65B 109.5 . . ?
C70 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C02W C72 H72A 109.4 . . ?
C02W C72 H72B 108.0 . . ?
C02W C72 H72C 111.1 . . ?
H72A C72 H72B 109.4 . . ?
H72A C72 H72C 109.4 . . ?
H72B C72 H72C 109.5 . . ?
C02W C86 H86A 109.5 . . ?
C02W C86 H86B 109.5 . . ?
C02W C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C02W C33 H33A 109.5 . . ?
C02W C33 H33B 109.5 . . ?
C02W C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C85 N104 C103 103.1(11) . . ?
C7 N104 C85 126.8(13) . . ?
C7 N104 C103 130.0(13) . . ?
N104 C85 H85A 109.5 . . ?
N104 C85 H85B 109.5 . . ?
N104 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N104 C103 H10D 109.5 . . ?
N104 C103 H10E 109.5 . . ?
N104 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
N104 C7 O1 95.2(12) . . ?
N104 C7 H7 132.4 . . ?
O1 C7 H7 132.4 . . ?
C101 N92 C89 109.3(14) . . ?
C101 N92 C88 139.6(18) . . ?
C88 N92 C89 110.0(16) . . ?
N92 C89 H89A 109.5 . . ?
N92 C89 H89B 109.5 . . ?
N92 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N92 C101 H101 131.7 . . ?
O5 C101 N92 97(2) . . ?
O5 C101 H101 131.7 . . ?
N92 C88 H88A 109.5 . . ?
N92 C88 H88B 109.5 . . ?
N92 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C02U C2 H2A 109.5 . . ?
C02U C2 H2B 109.5 . . ?
C02U C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C02U C5 H5A 109.5 . . ?
C02U C5 H5B 109.5 . . ?
C02U C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C02U C8 H8A 109.5 . . ?
C02U C8 H8B 109.5 . . ?
C02U C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C02U C6 H6A 109.5 . . ?
C02U C6 H6B 109.5 . . ?
C02U C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C02U C1 H1A 109.5 . . ?
C02U C1 H1B 109.5 . . ?
C02U C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C02U C4 H4A 109.5 . . ?
C02U C4 H4B 109.5 . . ?
C02U C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C102 C110 H11A 106.1 . . ?
C102 C110 H11B 124.3 . . ?
C102 C110 H11C 96.8 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C102 C111 H11D 122.0 . . ?
C102 C111 H11E 114.6 . . ?
C102 C111 H11F 89.4 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C102 C87 H87A 104.3 . . ?
C102 C87 H87B 104.7 . . ?
C102 C87 H87C 119.1 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 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
Cu4 S00E C15 C10 -11.8(6) 2_566 . . . ?
Cu4 S00E C15 C14 166.2(6) 2_566 . . . ?
Cu4 S00E C23 C22 -5.8(6) 2_566 . . . ?
Cu4 S00E C23 C24 175.5(6) 2_566 . . . ?
Cu4 O00M C10 C11 -161.8(5) 2_566 . . . ?
Cu4 O00M C10 C15 19.3(8) 2_566 . . . ?
Cu4 O00O C22 C27 177.3(5) 2_566 . . . ?
Cu4 O00O C22 C23 -2.1(9) 2_566 . . . ?
Cu8 S009 C21 C16 6.1(6) . . . . ?
Cu8 S009 C21 C20 -173.9(6) . . . . ?
Cu8 S009 C27 C22 5.7(6) . . . . ?
Cu8 S009 C27 C26 -176.8(6) . . . . ?
Cu8 O00O C22 C27 0.6(9) . . . . ?
Cu8 O00O C22 C23 -178.7(5) . . . . ?
Cu8 O00R C16 C21 -11.5(8) . . . . ?
Cu8 O00R C16 C17 168.8(5) . . . . ?
Cu2 S00A C01B C44 3.8(6) . . . . ?
Cu2 S00A C01B C47 -176.3(6) . . . . ?
Cu2 S00A C58 C59 6.1(6) . . . . ?
Cu2 S00A C58 C60 -170.4(6) . . . . ?
Cu2 O00N C59 C58 -15.6(8) . . . . ?
Cu2 O00N C59 C57 166.0(5) . . . . ?
Cu2 O71 C44 C45 -178.4(5) . . . . ?
Cu2 O71 C44 C01B 1.2(9) . . . . ?
Cu3 S00B C57 C59 -4.7(6) . . . . ?
Cu3 S00B C57 C56 173.6(6) . . . . ?
Cu3 S00B C50 C55 -2.7(7) . . . . ?
Cu3 S00B C50 C51 179.9(6) . . . . ?
Cu3 O00N C59 C58 -169.6(5) . . . . ?
Cu3 O00N C59 C57 12.0(9) . . . . ?
Cu3 O72 C55 C50 -6.1(9) . . . . ?
Cu3 O72 C55 C54 174.7(5) . . . . ?
Cu6 S00H C11 C10 10.6(6) . . . . ?
Cu6 S00H C11 C12 -167.4(6) . . . . ?
Cu6 S00H C107 C106 6.8(6) . . . . ?
Cu6 S00H C107 C9 -179.6(7) . . . . ?
Cu6 O00M C10 C11 -19.9(8) . . . . ?
Cu6 O00M C10 C15 161.2(5) . . . . ?
Cu6 O00S C106 C105 178.6(6) . . . . ?
Cu6 O00S C106 C107 1.9(10) . . . . ?
Cu1 S00G C45 C44 -2.6(6) . . . . ?
Cu1 S00G C45 C49 178.1(6) . . . . ?
Cu1 S00G C73 C74 171.8(6) . . . . ?
Cu1 S00G C73 C77 -7.1(6) . . . . ?
Cu1 O71 C44 C45 -4.4(9) . . . . ?
Cu1 O71 C44 C01B 175.2(5) . . . . ?
Cu1 O79 C77 C73 10.7(9) . . . . ?
Cu1 O79 C77 C78 -171.2(6) . . . . ?
Cu7 S00J C17 C16 -7.0(6) . . . . ?
Cu7 S00J C17 C18 172.4(6) . . . . ?
Cu7 S00J C105 C106 -2.7(7) . . . . ?
Cu7 S00J C105 C108 179.1(7) . . . . ?
Cu7 O00R C16 C21 -167.0(5) . . . . ?
Cu7 O00R C16 C17 13.3(8) . . . . ?
Cu7 O00S C106 C105 -1.4(10) . . . . ?
Cu7 O00S C106 C107 -178.1(5) . . . . ?
Cu7 O6 C68 C61 29(2) . . . . ?
Cu7 O6 C68 C100 -165.5(8) . . . . ?
Cu5 S00L C54 C55 0.9(6) 2_566 . . . ?
Cu5 S00L C54 C53 -179.1(7) 2_566 . . . ?
Cu5 S00L C78 C77 6.0(7) 2_566 . . . ?
Cu5 S00L C78 C76 -170.5(6) 2_566 . . . ?
Cu5 O72 C55 C50 -174.9(5) 2_566 . . . ?
Cu5 O72 C55 C54 5.9(9) 2_566 . . . ?
Cu5 O79 C77 C73 168.9(5) 2_566 . . . ?
Cu5 O79 C77 C78 -13.0(10) 2_566 . . . ?
Cu5 O8 C91 C61 -24(2) . . . . ?
Cu5 O8 C91 C68 128(4) . . . . ?
Cu5 O8 C91 C100 163.0(7) . . . . ?
S009 C21 C16 O00R 1.0(9) . . . . ?
S009 C21 C16 C17 -179.3(5) . . . . ?
S009 C21 C20 C02N 178.3(6) . . . . ?
S009 C27 C26 C25 -179.1(6) . . . . ?
S00A C01B C47 C01O -177.7(7) . . . . ?
S00A C58 C60 C026 177.1(7) . . . . ?
S00B C57 C56 C026 -176.9(6) . . . . ?
S00B C50 C51 C52 175.6(8) . . . . ?
P3 C90 C94 C64 -174.1(8) . . . . ?
P3 C90 C67 C93 179.7(10) . . . . ?
P2 C37 C32 C34 -178.3(8) . . . . ?
P2 C37 C36 C38 176.3(8) . . . . ?
S00E C15 C14 C13 179.2(6) . . . . ?
S00E C23 C24 C25 175.9(7) . . . . ?
P1 C39 C02E C43 -177.8(8) . . . . ?
P1 C39 C40 C41 176.9(9) . . . . ?
S00G C45 C49 C01O 176.7(7) . . . . ?
S00G C73 C74 C75 -179.4(7) . . . . ?
S00G C73 C77 O79 0.0(10) . . . . ?
S00G C73 C77 C78 -178.2(6) . . . . ?
S00H C11 C12 C13 178.4(7) . . . . ?
S00H C107 C9 C28 -176.3(8) . . . . ?
S00J C17 C16 O00R -1.3(9) . . . . ?
S00J C17 C16 C21 179.0(5) . . . . ?
S00J C17 C18 C02N -178.2(7) . . . . ?
S00J C105 C108 C28 179.5(8) . . . . ?
S00L C54 C53 C52 -176.3(9) . . . . ?
O00M C10 C11 S00H 1.9(9) . . . . ?
O00M C10 C11 C12 -180.0(6) . . . . ?
O00M C10 C15 S00E -0.9(10) . . . . ?
O00M C10 C15 C14 -178.8(6) . . . . ?
O00N C59 C58 S00A 3.3(9) . . . . ?
O00N C59 C58 C60 179.8(6) . . . . ?
O00N C59 C57 S00B -2.5(10) . . . . ?
O00N C59 C57 C56 179.2(6) . . . . ?
O00O C22 C27 S009 -5.4(10) . . . . ?
O00O C22 C27 C26 177.2(7) . . . . ?
O00O C22 C23 S00E 6.3(10) . . . . ?
O00O C22 C23 C24 -175.1(7) . . . . ?
C61 C91 C100 C68 14.7(8) . . . . ?
C61 C91 C100 O2 -173.6(13) . . . . ?
C61 C68 C100 C91 -13.7(7) . . . . ?
C61 C68 C100 O2 174.2(13) . . . . ?
O00Q P3 O012 Cu2 -26.6(6) . . . . ?
O00Q P3 O80 Cu7 9.3(6) . . . . ?
O00Q P3 C90 C94 -26.9(10) . . . . ?
O00Q P3 C90 C67 146.1(8) . . . . ?
O00S C106 C105 S00J 3.2(11) . . . . ?
O00S C106 C105 C108 -178.7(8) . . . . ?
O00S C106 C107 S00H -7.1(10) . . . . ?
O00S C106 C107 C9 179.4(7) . . . . ?
O71 C44 C45 S00G 4.8(10) . . . . ?
O71 C44 C45 C49 -175.9(7) . . . . ?
O71 C44 C01B S00A -4.0(9) . . . . ?
O71 C44 C01B C47 176.1(7) . . . . ?
O66 P2 O63 Cu4 41.1(5) . . . . ?
O66 P2 O64 Cu5 -3.2(6) . . . . ?
O66 P2 C37 C32 31.8(8) . . . . ?
O66 P2 C37 C36 -146.8(7) . . . . ?
O63 P2 O66 Cu8 -37.0(5) . . . 2_566 ?
O63 P2 O66 Cu3 135.3(4) . . . 2_566 ?
O63 P2 O64 Cu5 -127.7(5) . . . . ?
O63 P2 C37 C32 151.6(7) . . . . ?
O63 P2 C37 C36 -27.0(9) . . . . ?
O70 P1 O68 Cu4 -7.0(6) . . . . ?
O70 P1 O67 Cu2 47.9(5) . . . . ?
O70 P1 C39 C02E 10.5(9) . . . . ?
O70 P1 C39 C40 -162.3(7) . . . . ?
O7 C61 C91 O8 0(2) . . . . ?
O7 C61 C91 C68 -171.9(11) . . . . ?
O7 C61 C91 C100 173.4(8) . . . . ?
O7 C61 C68 O6 -5(2) . . . . ?
O7 C61 C68 C91 172.1(11) . . . . ?
O7 C61 C68 C100 -173.2(8) . . . . ?
O68 P1 O70 Cu6 8.9(5) . . . 2_566 ?
O68 P1 O70 Cu1 -151.0(3) . . . . ?
O68 P1 O67 Cu2 172.7(4) . . . . ?
O68 P1 C39 C02E -110.5(8) . . . . ?
O68 P1 C39 C40 76.8(8) . . . . ?
O72 C55 C50 S00B 5.8(10) . . . . ?
O72 C55 C50 C51 -177.0(7) . . . . ?
O72 C55 C54 S00L -4.0(10) . . . . ?
O72 C55 C54 C53 176.1(7) . . . . ?
O67 P1 O70 Cu6 132.7(4) . . . 2_566 ?
O67 P1 O70 Cu1 -27.2(4) . . . . ?
O67 P1 O68 Cu4 -131.7(4) . . . . ?
O67 P1 C39 C02E 130.5(8) . . . . ?
O67 P1 C39 C40 -42.3(9) . . . . ?
O79 C77 C78 S00L 1.9(12) . . . . ?
O79 C77 C78 C76 178.3(7) . . . . ?
O012 P3 O00Q Cu8 -132.1(3) . . . . ?
O012 P3 O00Q Cu3 23.8(4) . . . . ?
O012 P3 O80 Cu7 135.1(5) . . . . ?
O012 P3 C90 C94 -147.0(8) . . . . ?
O012 P3 C90 C67 26.1(9) . . . . ?
O64 P2 O66 Cu8 -160.9(3) . . . 2_566 ?
O64 P2 O66 Cu3 11.4(5) . . . 2_566 ?
O64 P2 O63 Cu4 164.8(4) . . . . ?
O64 P2 C37 C32 -87.0(8) . . . . ?
O64 P2 C37 C36 94.5(8) . . . . ?
O80 P3 O00Q Cu8 -6.5(5) . . . . ?
O80 P3 O00Q Cu3 149.4(3) . . . . ?
O80 P3 O012 Cu2 -152.3(4) . . . . ?
O80 P3 C90 C94 92.7(9) . . . . ?
O80 P3 C90 C67 -94.2(8) . . . . ?
C106 C105 C108 C28 1.4(15) . . . . ?
C106 C107 C9 C28 -2.8(14) . . . . ?
C21 S009 C27 C22 98.2(6) . . . . ?
C21 S009 C27 C26 -84.3(7) . . . . ?
C21 C20 C02N C18 2.3(13) . . . . ?
C21 C20 C02N C80 -178.0(9) . . . . ?
C10 C11 C12 C13 0.3(11) . . . . ?
C10 C15 C14 C13 -2.8(11) . . . . ?
C59 C58 C60 C026 0.5(12) . . . . ?
C59 C57 C56 C026 1.5(12) . . . . ?
C44 C45 C49 C01O -2.6(12) . . . . ?
C44 C01B C47 C01O 2.2(13) . . . . ?
C45 S00G C73 C74 -95.8(6) . . . . ?
C45 S00G C73 C77 85.3(6) . . . . ?
C45 C44 C01B S00A 175.6(5) . . . . ?
C45 C44 C01B C47 -4.2(11) . . . . ?
C01B S00A C58 C59 -88.0(6) . . . . ?
C01B S00A C58 C60 95.4(6) . . . . ?
C01B C44 C45 S00G -174.8(6) . . . . ?
C01B C44 C45 C49 4.4(11) . . . . ?
C58 S00A C01B C44 96.4(6) . . . . ?
C58 S00A C01B C47 -83.7(7) . . . . ?
C58 C59 C57 S00B 179.1(5) . . . . ?
C58 C59 C57 C56 0.8(11) . . . . ?
C58 C60 C026 C56 1.7(13) . . . . ?
C58 C60 C026 C034 179.5(9) . . . . ?
C57 S00B C50 C55 -94.5(7) . . . . ?
C57 S00B C50 C51 88.1(7) . . . . ?
C57 C59 C58 S00A -178.3(5) . . . . ?
C57 C59 C58 C60 -1.8(10) . . . . ?
C57 C56 C026 C60 -2.6(12) . . . . ?
C57 C56 C026 C034 179.5(9) . . . . ?
C55 C50 C51 C52 -1.8(13) . . . . ?
C55 C54 C53 C52 3.7(14) . . . . ?
C22 C27 C26 C25 -1.6(12) . . . . ?
C22 C23 C24 C25 -2.8(12) . . . . ?
C27 S009 C21 C16 -86.1(6) . . . . ?
C27 S009 C21 C20 93.9(6) . . . . ?
C27 C22 C23 S00E -173.1(5) . . . . ?
C27 C22 C23 C24 5.6(11) . . . . ?
C11 S00H C107 C106 99.6(6) . . . . ?
C11 S00H C107 C9 -86.8(7) . . . . ?
C11 C10 C15 S00E -179.7(5) . . . . ?
C11 C10 C15 C14 2.3(10) . . . . ?
C11 C12 C13 C14 -0.7(12) . . . . ?
C11 C12 C13 C102 -177.6(7) . . . . ?
C17 S00J C105 C106 -97.0(7) . . . . ?
C17 S00J C105 C108 84.8(8) . . . . ?
C17 C18 C02N C20 -2.1(14) . . . . ?
C17 C18 C02N C80 178.3(9) . . . . ?
C15 S00E C23 C22 -97.8(6) . . . . ?
C15 S00E C23 C24 83.6(7) . . . . ?
C15 C10 C11 S00H -179.2(5) . . . . ?
C15 C10 C11 C12 -1.1(10) . . . . ?
C15 C14 C13 C12 1.9(12) . . . . ?
C15 C14 C13 C102 178.9(7) . . . . ?
C50 S00B C57 C59 87.4(7) . . . . ?
C50 S00B C57 C56 -94.3(7) . . . . ?
C50 C55 C54 S00L 176.8(6) . . . . ?
C50 C55 C54 C53 -3.1(11) . . . . ?
C50 C51 C52 C53 2.1(16) . . . . ?
C50 C51 C52 C70 179.1(10) . . . . ?
O8 C91 C100 C61 175.9(15) . . . . ?
O8 C91 C100 C68 -169.4(11) . . . . ?
O8 C91 C100 O2 2(2) . . . . ?
C16 C21 C20 C02N -1.7(11) . . . . ?
C16 C17 C18 C02N 1.2(13) . . . . ?
C39 P1 O70 Cu6 -110.2(4) . . . 2_566 ?
C39 P1 O70 Cu1 90.0(4) . . . . ?
C39 P1 O68 Cu4 111.0(5) . . . . ?
C39 P1 O67 Cu2 -69.1(6) . . . . ?
C39 C02E C43 C42 3.2(16) . . . . ?
C39 C40 C41 C42 -0.5(18) . . . . ?
C73 S00G C45 C44 -98.3(6) . . . . ?
C73 S00G C45 C49 82.5(7) . . . . ?
C73 C74 C75 C76 -1.3(14) . . . . ?
C73 C74 C75 C02W -177.5(9) . . . . ?
C73 C77 C78 S00L -179.8(6) . . . . ?
C73 C77 C78 C76 -3.5(12) . . . . ?
C49 C01O C47 C01B -0.2(13) . . . . ?
C49 C01O C96 C98 -149.5(11) . . . . ?
C49 C01O C96 C69 89.8(12) . . . . ?
C49 C01O C96 C97 -28.5(15) . . . . ?
C105 S00J C17 C16 85.8(6) . . . . ?
C105 S00J C17 C18 -94.8(7) . . . . ?
C105 C106 C107 S00H 176.0(6) . . . . ?
C105 C106 C107 C9 2.5(11) . . . . ?
C47 C01O C49 C45 0.4(13) . . . . ?
C47 C01O C96 C98 28.6(16) . . . . ?
C47 C01O C96 C69 -92.1(13) . . . . ?
C47 C01O C96 C97 149.6(11) . . . . ?
C23 S00E C15 C10 80.4(7) . . . . ?
C23 S00E C15 C14 -101.6(6) . . . . ?
C23 C22 C27 S009 174.0(5) . . . . ?
C23 C22 C27 C26 -3.5(11) . . . . ?
C107 S00H C11 C10 -82.0(6) . . . . ?
C107 S00H C11 C12 99.9(6) . . . . ?
C107 C106 C105 S00J -180.0(6) . . . . ?
C107 C106 C105 C108 -1.9(12) . . . . ?
C74 C73 C77 O79 -178.9(7) . . . . ?
C74 C73 C77 C78 2.9(11) . . . . ?
C74 C75 C76 C78 0.6(13) . . . . ?
C74 C75 C02W C83 148.9(16) . . . . ?
C74 C75 C02W C66 -63.3(19) . . . . ?
C74 C75 C02W C71 42.5(18) . . . . ?
C74 C75 C02W C72 -14(2) . . . . ?
C74 C75 C02W C86 -128.6(14) . . . . ?
C74 C75 C02W C33 117.3(18) . . . . ?
C12 C13 C102 C3 60.2(15) . . . . ?
C12 C13 C102 C84 -165.5(11) . . . . ?
C12 C13 C102 C109 -46.3(12) . . . . ?
C12 C13 C102 C110 116(2) . . . . ?
C12 C13 C102 C111 -132.8(19) . . . . ?
C12 C13 C102 C87 10(3) . . . . ?
C14 C13 C102 C3 -116.7(12) . . . . ?
C14 C13 C102 C84 17.6(14) . . . . ?
C14 C13 C102 C109 136.8(10) . . . . ?
C14 C13 C102 C110 -61(2) . . . . ?
C14 C13 C102 C111 50(2) . . . . ?
C14 C13 C102 C87 -167(2) . . . . ?
C56 C026 C034 C03B 120.9(11) . . . . ?
C56 C026 C034 C48 3.0(17) . . . . ?
C56 C026 C034 C03N -121.7(11) . . . . ?
O6 C68 C100 C61 -171.3(15) . . . . ?
O6 C68 C100 C91 175.1(11) . . . . ?
O6 C68 C100 O2 3(2) . . . . ?
C20 C21 C16 O00R -179.0(6) . . . . ?
C20 C21 C16 C17 0.7(10) . . . . ?
C20 C02N C80 C79 -35.0(14) . . . . ?
C20 C02N C80 C99 82.8(14) . . . . ?
C20 C02N C80 C19 -154.3(12) . . . . ?
C77 C73 C74 C75 -0.5(12) . . . . ?
C60 C026 C034 C03B -56.9(15) . . . . ?
C60 C026 C034 C48 -174.7(11) . . . . ?
C60 C026 C034 C03N 60.6(13) . . . . ?
C75 C76 C78 S00L 178.4(7) . . . . ?
C75 C76 C78 C77 1.8(13) . . . . ?
C54 S00L C78 C77 -86.8(8) . . . . ?
C54 S00L C78 C76 96.7(7) . . . . ?
C54 C55 C50 S00B -175.0(6) . . . . ?
C54 C55 C50 C51 2.2(11) . . . . ?
C54 C53 C52 C51 -3.1(16) . . . . ?
C54 C53 C52 C70 179.8(10) . . . . ?
C24 C25 C26 C27 4.5(12) . . . . ?
C24 C25 C02U C2 -179.1(16) . . . . ?
C24 C25 C02U C5 -55.1(15) . . . . ?
C24 C25 C02U C8 64.1(16) . . . . ?
C24 C25 C02U C6 2(2) . . . . ?
C24 C25 C02U C1 117(2) . . . . ?
C24 C25 C02U C4 -151(2) . . . . ?
C26 C25 C24 C23 -2.3(13) . . . . ?
C26 C25 C02U C2 2.1(19) . . . . ?
C26 C25 C02U C5 126.1(13) . . . . ?
C26 C25 C02U C8 -114.7(15) . . . . ?
C26 C25 C02U C6 -177(2) . . . . ?
C26 C25 C02U C1 -62(2) . . . . ?
C26 C25 C02U C4 31(2) . . . . ?
C37 P2 O66 Cu8 80.8(4) . . . 2_566 ?
C37 P2 O66 Cu3 -106.9(4) . . . 2_566 ?
C37 P2 O63 Cu4 -74.4(5) . . . . ?
C37 P2 O64 Cu5 112.2(6) . . . . ?
C37 C32 C34 C35 2.3(17) . . . . ?
C37 C36 C38 C35 1.7(17) . . . . ?
C76 C75 C02W C83 -27.3(19) . . . . ?
C76 C75 C02W C66 120.5(17) . . . . ?
C76 C75 C02W C71 -133.6(16) . . . . ?
C76 C75 C02W C72 169.4(19) . . . . ?
C76 C75 C02W C86 55.3(16) . . . . ?
C76 C75 C02W C33 -59(2) . . . . ?
C02E C39 C40 C41 3.5(15) . . . . ?
C02E C43 C42 C41 0.1(19) . . . . ?
C51 C52 C70 C95 -7(2) . . . . ?
C51 C52 C70 C81 126(2) . . . . ?
C51 C52 C70 C63 -126.2(16) . . . . ?
C51 C52 C70 C62 -44(3) . . . . ?
C51 C52 C70 C82 77(2) . . . . ?
C51 C52 C70 C65 170(2) . . . . ?
C18 C17 C16 O00R 179.3(6) . . . . ?
C18 C17 C16 C21 -0.4(11) . . . . ?
C18 C02N C80 C79 144.6(11) . . . . ?
C18 C02N C80 C99 -97.6(12) . . . . ?
C18 C02N C80 C19 25.4(18) . . . . ?
C78 S00L C54 C55 91.9(7) . . . . ?
C78 S00L C54 C53 -88.2(8) . . . . ?
C9 C28 C108 C105 -1.4(15) . . . . ?
C9 C28 C033 C31 143.1(13) . . . . ?
C9 C28 C033 C30 -97.9(13) . . . . ?
C9 C28 C033 C29 20.1(17) . . . . ?
C108 C28 C9 C107 2.1(15) . . . . ?
C108 C28 C033 C31 -39.1(18) . . . . ?
C108 C28 C033 C30 79.8(13) . . . . ?
C108 C28 C033 C29 -162.1(11) . . . . ?
C90 P3 O00Q Cu8 110.3(4) . . . . ?
C90 P3 O00Q Cu3 -93.8(4) . . . . ?
C90 P3 O012 Cu2 90.0(6) . . . . ?
C90 P3 O80 Cu7 -106.8(6) . . . . ?
C90 C94 C64 C46 -8.8(18) . . . . ?
C90 C67 C93 C46 -2(2) . . . . ?
C96 C01O C49 C45 178.7(9) . . . . ?
C96 C01O C47 C01B -178.3(9) . . . . ?
C43 C42 C41 C40 -1(2) . . . . ?
C94 C90 C67 C93 -6.9(16) . . . . ?
C94 C64 C46 C93 -1(2) . . . . ?
C91 C61 O7 Cu6 169.2(8) . . . . ?
C91 C61 O7 Cu1 0.5(12) . . . 2_566 ?
C91 C61 C68 O6 -177.2(17) . . . . ?
C91 C61 C68 C100 14.7(8) . . . . ?
C91 C68 C100 C61 13.7(7) . . . . ?
C91 C68 C100 O2 -172.2(17) . . . . ?
C68 C61 O7 Cu6 0.5(11) . . . . ?
C68 C61 O7 Cu1 -168.3(7) . . . 2_566 ?
C68 C61 C91 O8 171.5(18) . . . . ?
C68 C61 C91 C100 -14.6(8) . . . . ?
C68 C91 C100 C61 -14.7(8) . . . . ?
C68 C91 C100 O2 171.7(18) . . . . ?
C02U C25 C24 C23 178.8(8) . . . . ?
C02U C25 C26 C27 -176.7(8) . . . . ?
C02W C75 C76 C78 176.9(9) . . . . ?
C53 C52 C70 C95 170.3(18) . . . . ?
C53 C52 C70 C81 -57(2) . . . . ?
C53 C52 C70 C63 51(2) . . . . ?
C53 C52 C70 C62 133(2) . . . . ?
C53 C52 C70 C82 -106.3(18) . . . . ?
C53 C52 C70 C65 -13(3) . . . . ?
C40 C39 C02E C43 -4.9(14) . . . . ?
C32 C37 C36 C38 -2.3(14) . . . . ?
C32 C34 C35 C38 -3(2) . . . . ?
C36 C37 C32 C34 0.3(14) . . . . ?
C36 C38 C35 C34 1(2) . . . . ?
C033 C28 C9 C107 180.0(10) . . . . ?
C033 C28 C108 C105 -179.3(10) . . . . ?
C100 C61 C91 O8 -174(2) . . . . ?
C100 C61 C91 C68 14.6(8) . . . . ?
C100 C61 C68 O6 168(2) . . . . ?
C100 C61 C68 C91 -14.7(8) . . . . ?
C67 C90 C94 C64 13.0(16) . . . . ?
C67 C93 C46 C64 7(3) . . . . ?
C85 N104 C7 O1 171.6(14) . . . . ?
C103 N104 C7 O1 -7(2) . . . . ?
C89 N92 C101 O5 171.9(18) . . . . ?
C88 N92 C101 O5 -22(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 408 electrons were found in a volume of 1792Å³ in 1 void per unit cell. This is consistent with the presence of 5[C3H7ON] per Asymmetric Unit which account for 400 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.422 -0.221 0.221 1792.1 407.5 '10 C3H7ON'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Cu16L4
_database_code_depnum_ccdc_archive 'CCDC 2225575'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_Cu16L4              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio
RESPONSE: There are disordered solvent molecules in the structure.
;
# end Validation Reply Form
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C208 H214 Cl4 Cu16 O40 P8 S16, 4(C3 H7 N O), 1[C3H7ON]'
_chemical_formula_sum            'C220 H242 Cl3.17 Cu16 N4 O44 P8 S16'
_chemical_formula_weight         5535.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.160(2)
_cell_length_b                   33.513(5)
_cell_length_c                   22.472(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.721(6)
_cell_angle_gamma                90
_cell_volume                     12834(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      58.91
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.180
_shelx_estimated_absorpt_T_min   0.098
_exptl_absorpt_coefficient_mu    8.680
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1577 before and 0.0756 after correction.
The Ratio of minimum to maximum transmission is 0.5983.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            152289
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.411
_diffrn_reflns_theta_min         2.869
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.19977099999999998
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21475
_reflns_number_total             27914
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1502
_refine_ls_number_reflns         27914
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1247P)²+7.4782P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2030
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C5
 1.4 with sigma of 0.01
 C4-C5
 1.4 with sigma of 0.01
 C3-C1
 1.4 with sigma of 0.01
 C9-C1
 1.4 with sigma of 0.01
 C7-C6
 1.4 with sigma of 0.01
 C3-C4
 1.4 with sigma of 0.01
 C8-C9
 1.4 with sigma of 0.01
 C1-C3 \\sim C1-C9
 with sigma of 0.02
 C85-C99 \\sim C86-C73
 with sigma of 0.04
 C89-C87 \\sim C89-C96
 with sigma of 0.04
 C89-C99 \\sim C89-C73
 with sigma of 0.02
 C89-C85 \\sim C89-C86
 with sigma of 0.04
 C85-C87 \\sim C86-C96
 with sigma of 0.04
 C87-C99 \\sim C96-C73
 with sigma of 0.04
 C1-C3 \\sim C2-C3
 with sigma of 0.02
 C1-C9 \\sim C2-C9
 with sigma of 0.04
 P00J-C1 \\sim P00J-C2
 with sigma of 0.04
 C1-C74 \\sim C2-C74
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim N1 \\sim C69 \\sim C70 \\sim C77: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C61 \\sim C75 \\sim C100 \\sim C97: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C88 \\sim C101 \\sim C98 \\sim N4 \\sim O5: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C85) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=1-FVAR(1)
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(1)
 Fixed Sof: C1(0.5) H6A(0.5) H6B(0.5) C5(0.5) H5(0.5) C3(0.5) H3(0.5) C4(0.5)
 H4(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5) C2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C01M(H01M), C01O(H01O), C01S(H01S), C01T(H01T), C02R(H02R), C6(H6A), C6(H6B),
 C5(H5), C3(H3), C4(H4), C62(H62), C12(H12), C16(H16), C18(H18), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C41(H41), C44(H44), C49(H49),
 C54(H54), C57(H57), C78(H78), C81(H81), C94(H94), C95(H95), C7(H7), C8(H8),
 C9(H9), C70(H70), C101(H101)
5.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C60(H60A,
 H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C84(H84A,H84B,
 H84C), C61(H61A,H61B,H61C), C97(H97A,H97B,H97C), C75(H75A,H75B,H75C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C99(H99A,H99B,H99C),
 C87(H87A,H87B,H87C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C73(H73A,H73B,
 H73C), C96(H96A,H96B,H96C), C69(H69A,H69B,H69C), C77(H77A,H77B,H77C), C98(H98A,
 H98B,H98C), C88(H88A,H88B,H88C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.30584(4) 0.60723(2) 0.50737(3) 0.03236(15) Uani 1 1 d . . . . .
Cu2 Cu 0.46860(4) 0.63627(2) 0.58054(3) 0.03613(16) Uani 1 1 d . . . . .
Cu3 Cu 0.56554(4) 0.42649(2) 0.31744(3) 0.03291(15) Uani 1 1 d . . . . .
Cu4 Cu 0.28480(4) 0.48596(2) 0.35064(3) 0.04082(17) Uani 1 1 d . . . . .
Cu5 Cu 0.30385(4) 0.58010(2) 0.37919(3) 0.03427(15) Uani 1 1 d . . . . .
Cu6 Cu 0.46709(4) 0.57947(2) 0.32232(3) 0.03975(17) Uani 1 1 d . . . . .
Cu7 Cu 0.43965(4) 0.48712(2) 0.28038(3) 0.03484(16) Uani 1 1 d . . . . .
Cu8 Cu 0.27656(4) 0.54133(2) 0.60756(3) 0.03672(16) Uani 1 1 d . . . . .
Cl0L Cl 0.41231(7) 0.56193(4) 0.56694(5) 0.0377(5) Uani 0.829(5) 1 d . . . . .
Cl0M Cl 0.41338(9) 0.52344(5) 0.38391(7) 0.0484(6) Uani 0.758(6) 1 d . . . . .
S00A S 0.47277(6) 0.63061(3) 0.23213(4) 0.0334(2) Uani 1 1 d . . . . .
S00B S 0.15515(6) 0.46619(3) 0.28215(5) 0.0343(2) Uani 1 1 d . . . . .
S00C S 0.19221(6) 0.62715(3) 0.33176(5) 0.0338(2) Uani 1 1 d . . . . .
S00D S 0.42213(6) 0.60393(3) 0.79096(5) 0.0363(2) Uani 1 1 d . . . . .
S00F S 0.19713(6) 0.66195(3) 0.48399(4) 0.0351(2) Uani 1 1 d . . . . .
S00I S 0.47516(7) 0.71128(3) 0.61253(5) 0.0378(2) Uani 1 1 d . . . . .
S00K S 0.14863(6) 0.55195(4) 0.65977(5) 0.0391(2) Uani 1 1 d . . . . .
S009 S 0.42186(6) 0.47321(3) 0.16528(4) 0.0334(2) Uani 1 1 d . . . . .
P00E P 0.38753(6) 0.40768(3) 0.34348(5) 0.0302(2) Uani 1 1 d . . . . .
P00G P 0.38855(6) 0.47940(3) 0.68633(5) 0.0309(2) Uani 1 1 d . . . . .
P00H P 0.22267(6) 0.52364(3) 0.46745(4) 0.0310(2) Uani 1 1 d . . . . .
P00J P 0.44821(6) 0.63515(3) 0.43637(5) 0.0322(2) Uani 1 1 d D . . . .
O00N O 0.24130(15) 0.54027(8) 0.32884(12) 0.0309(6) Uani 1 1 d . . . . .
O00O O 0.32570(16) 0.48179(9) 0.27048(12) 0.0310(6) Uani 1 1 d . . . . .
O00P O 0.35774(16) 0.60052(9) 0.31341(12) 0.0316(6) Uani 1 1 d . . . . .
O00Q O 0.44092(17) 0.54322(8) 0.25105(12) 0.0322(6) Uani 1 1 d . . . . .
O00T O 0.35983(17) 0.65185(8) 0.55102(13) 0.0336(6) Uani 1 1 d . . . . .
O00U O 0.43423(17) 0.63160(8) 0.66331(12) 0.0332(6) Uani 1 1 d . . . . .
O00V O 0.55439(16) 0.48523(9) 0.29949(13) 0.0331(6) Uani 1 1 d . . . . .
O00W O 0.26106(17) 0.56432(9) 0.45320(13) 0.0340(6) Uani 1 1 d . . . . .
O00Y O 0.23985(16) 0.59395(9) 0.57131(13) 0.0344(6) Uani 1 1 d . . . . .
O010 O 0.31809(17) 0.49180(9) 0.64371(13) 0.0375(7) Uani 1 1 d . . . . .
O011 O 0.36742(18) 0.61537(9) 0.43819(13) 0.0373(7) Uani 1 1 d . . . . .
O014 O 0.23740(18) 0.51404(9) 0.53359(13) 0.0379(7) Uani 1 1 d . . . . .
O015 O 0.49512(19) 0.63575(12) 0.49672(14) 0.0527(9) Uani 1 1 d . . . . .
O016 O 0.49341(19) 0.61448(13) 0.39232(15) 0.0565(10) Uani 1 1 d . . . . .
O60 O 0.32124(16) 0.57079(9) 0.68136(12) 0.0342(6) Uani 1 1 d . . . . .
O61 O 0.45060(16) 0.43187(9) 0.31491(13) 0.0347(6) Uani 1 1 d . . . . .
O62 O 0.57529(17) 0.62299(9) 0.61229(14) 0.0379(7) Uani 1 1 d . . . . .
O63 O 0.33188(18) 0.43463(9) 0.37254(13) 0.0372(7) Uani 1 1 d . . . . .
O64 O 0.25110(19) 0.49049(9) 0.43033(14) 0.0403(7) Uani 1 1 d . . . . .
O65 O 0.42930(17) 0.44356(10) 0.66205(14) 0.0400(7) Uani 1 1 d . . . . .
C1 C 0.4366(7) 0.6853(4) 0.4065(5) 0.076(3) Uani 0.5 1 d D U P A 2
C01B C 0.2834(2) 0.47279(12) 0.21885(18) 0.0314(9) Uani 1 1 d . . . . .
C01E C 0.3179(2) 0.46982(13) 0.16453(18) 0.0314(8) Uani 1 1 d . . . . .
C01F C 0.1190(2) 0.51615(13) 0.28057(17) 0.0308(8) Uani 1 1 d . . . . .
C01I C 0.1681(2) 0.54690(12) 0.30368(17) 0.0282(8) Uani 1 1 d . . . . .
C01L C 0.1369(2) 0.58597(13) 0.29891(18) 0.0309(8) Uani 1 1 d . . . . .
C01M C 0.0423(2) 0.52336(14) 0.25549(19) 0.0362(9) Uani 1 1 d . . . . .
H01M H 0.0105 0.5016 0.2405 0.043 Uiso 1 1 calc R U . . .
C01O C 0.0598(2) 0.59265(14) 0.27319(19) 0.0363(9) Uani 1 1 d . . . . .
H01O H 0.0404 0.6192 0.2704 0.044 Uiso 1 1 calc R U . . .
C01S C 0.1582(3) 0.45757(15) 0.1605(2) 0.0416(11) Uani 1 1 d . . . . .
H01S H 0.1036 0.4526 0.1596 0.050 Uiso 1 1 calc R U . . .
C01T C 0.2728(3) 0.46165(15) 0.11028(19) 0.0403(10) Uani 1 1 d . . . . .
H01T H 0.2979 0.4593 0.0749 0.048 Uiso 1 1 calc R U . . .
C01W C 0.1995(3) 0.57718(15) 0.72278(19) 0.0381(10) Uani 1 1 d . . . . .
C01Y C 0.0111(2) 0.56199(15) 0.2518(2) 0.0399(10) Uani 1 1 d . . . . .
C74 C 0.3602(4) 0.7017(2) 0.3922(3) 0.0750(18) Uani 1 1 d D . . . .
C100 C -0.0753(3) 0.56856(18) 0.2250(3) 0.0542(13) Uani 1 1 d . U . . .
C02R C 0.1586(3) 0.58976(19) 0.7685(2) 0.0541(14) Uani 1 1 d . . . . .
H02R H 0.1036 0.5855 0.7649 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3488(6) 0.7402(3) 0.3705(5) 0.124(3) Uani 1 1 d D U . . .
H6A H 0.3116 0.7488 0.3384 0.149 Uiso 0.5 1 calc R U P B 1
H6B H 0.3138 0.7590 0.3846 0.149 Uiso 0.5 1 calc R U P B 2
C5 C 0.4057(10) 0.7649(5) 0.4072(8) 0.112(3) Uani 0.5 1 d D U P A 1
H5 H 0.3941 0.7926 0.4041 0.135 Uiso 0.5 1 calc R U P A 1
C3 C 0.4818(8) 0.7138(4) 0.4479(7) 0.086(3) Uani 0.5 1 d D U P A 1
H3 H 0.5312 0.7043 0.4658 0.104 Uiso 0.5 1 calc R U P A 1
C4 C 0.4753(9) 0.7564(4) 0.4470(8) 0.099(4) Uani 0.5 1 d D U P A 1
H4 H 0.5097 0.7751 0.4682 0.119 Uiso 0.5 1 calc R U P A 1
C66 C 0.3286(2) 0.62884(12) 0.27606(17) 0.0291(8) Uani 1 1 d . . . . .
C71 C 0.3757(3) 0.71970(13) 0.58244(19) 0.0377(10) Uani 1 1 d . . . . .
C62 C 0.3451(3) 0.75817(14) 0.5840(2) 0.0467(11) Uani 1 1 d . . . . .
H62 H 0.3765 0.7786 0.6037 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2698(3) 0.76759(15) 0.5575(2) 0.0517(13) Uani 1 1 d . . . . .
C11 C 0.2551(3) 0.69819(13) 0.52651(19) 0.0357(9) Uani 1 1 d . . . . .
C12 C 0.2272(3) 0.73677(15) 0.5285(2) 0.0455(11) Uani 1 1 d . . . . .
H12 H 0.1762 0.7424 0.5090 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3316(3) 0.68850(13) 0.55314(18) 0.0332(9) Uani 1 1 d . . . . .
C14 C 0.4458(2) 0.55302(13) 0.19407(17) 0.0291(8) Uani 1 1 d . . . . .
C15 C 0.4361(2) 0.52424(13) 0.14773(18) 0.0317(8) Uani 1 1 d . . . . .
C16 C 0.4407(2) 0.53499(14) 0.08809(19) 0.0350(9) Uani 1 1 d . . . . .
H16 H 0.4348 0.5148 0.0583 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4538(2) 0.57414(14) 0.07046(18) 0.0357(9) Uani 1 1 d . . . . .
C18 C 0.4638(2) 0.60230(14) 0.11619(19) 0.0360(9) Uani 1 1 d . . . . .
H18 H 0.4739 0.6292 0.1063 0.043 Uiso 1 1 calc R U . . .
C018 C 0.2027(2) 0.46550(13) 0.21532(19) 0.0341(9) Uani 1 1 d . . . . .
C19 C 0.4594(2) 0.59245(13) 0.17673(17) 0.0312(8) Uani 1 1 d . . . . .
C020 C 0.1919(3) 0.45677(17) 0.1066(2) 0.0484(12) Uani 1 1 d . . . . .
C20 C 0.3583(2) 0.46431(14) 0.7567(2) 0.0378(10) Uani 1 1 d . . . . .
C21 C 0.3481(3) 0.49097(19) 0.8017(2) 0.0553(14) Uani 1 1 d . . . . .
H21 H 0.3576 0.5185 0.7955 0.066 Uiso 1 1 calc R U . . .
C22 C 0.3240(4) 0.4788(2) 0.8563(3) 0.0716(19) Uani 1 1 d . . . . .
H22 H 0.3146 0.4977 0.8863 0.086 Uiso 1 1 calc R U . . .
C23 C 0.3145(3) 0.4382(3) 0.8650(3) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.3011 0.4290 0.9025 0.088 Uiso 1 1 calc R U . . .
C24 C 0.0728(4) 0.4960(2) 0.4408(3) 0.0600(15) Uani 1 1 d . . . . .
H24 H 0.0957 0.4702 0.4450 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1210(3) 0.52945(15) 0.44682(19) 0.0383(10) Uani 1 1 d . . . . .
C26 C 0.0839(3) 0.56640(17) 0.4374(2) 0.0483(12) Uani 1 1 d . . . . .
H26 H 0.1147 0.5900 0.4399 0.058 Uiso 1 1 calc R U . . .
C27 C 0.0030(3) 0.5693(2) 0.4245(3) 0.0636(16) Uani 1 1 d . . . . .
H27 H -0.0208 0.5948 0.4186 0.076 Uiso 1 1 calc R U . . .
C28 C -0.0421(4) 0.5363(3) 0.4203(3) 0.078(2) Uani 1 1 d . . . . .
H28 H -0.0974 0.5386 0.4115 0.094 Uiso 1 1 calc R U . . .
C29 C -0.0083(4) 0.4995(3) 0.4288(3) 0.082(2) Uani 1 1 d . . . . .
H29 H -0.0402 0.4763 0.4264 0.099 Uiso 1 1 calc R U . . .
C30 C 0.3306(3) 0.38260(13) 0.2820(2) 0.0362(9) Uani 1 1 d . . . . .
C31 C 0.3600(3) 0.37637(16) 0.2273(2) 0.0473(11) Uani 1 1 d . . . . .
H31 H 0.4120 0.3846 0.2229 0.057 Uiso 1 1 calc R U . . .
C031 C 0.2353(4) 0.80973(17) 0.5572(3) 0.0668(17) Uani 1 1 d . . . . .
C32 C 0.3151(4) 0.35855(18) 0.1797(3) 0.0597(15) Uani 1 1 d . . . . .
H32 H 0.3365 0.3538 0.1433 0.072 Uiso 1 1 calc R U . . .
C33 C 0.2384(4) 0.3476(2) 0.1855(3) 0.0681(17) Uani 1 1 d . . . . .
H33 H 0.2068 0.3356 0.1528 0.082 Uiso 1 1 calc R U . . .
C033 C 0.2301(4) 0.7208(2) 0.1485(3) 0.0730(19) Uani 1 1 d . . . . .
C34 C 0.2083(4) 0.3541(2) 0.2384(3) 0.0646(16) Uani 1 1 d . . . . .
H34 H 0.1557 0.3465 0.2421 0.078 Uiso 1 1 calc R U . . .
C35 C 0.2532(3) 0.37181(17) 0.2871(3) 0.0535(13) Uani 1 1 d . . . . .
H35 H 0.2313 0.3764 0.3234 0.064 Uiso 1 1 calc R U . . .
C36 C 0.4800(7) 0.7933(2) 0.8204(4) 0.133(4) Uani 1 1 d . . . . .
H36A H 0.5088 0.8019 0.7875 0.199 Uiso 1 1 calc R U . . .
H36B H 0.4894 0.8123 0.8537 0.199 Uiso 1 1 calc R U . . .
H36C H 0.4238 0.7924 0.8065 0.199 Uiso 1 1 calc R U . . .
C37 C 0.4919(8) 0.7415(3) 0.9019(4) 0.143(4) Uani 1 1 d . U . . .
H37A H 0.4352 0.7386 0.9028 0.214 Uiso 1 1 calc R U . . .
H37B H 0.5121 0.7622 0.9304 0.214 Uiso 1 1 calc R U . . .
H37C H 0.5179 0.7161 0.9130 0.214 Uiso 1 1 calc R U . . .
C38 C 0.5993(6) 0.7562(3) 0.8466(4) 0.116(3) Uani 1 1 d . . . . .
H38A H 0.6229 0.7317 0.8645 0.174 Uiso 1 1 calc R U . . .
H38B H 0.6165 0.7791 0.8719 0.174 Uiso 1 1 calc R U . . .
H38C H 0.6157 0.7598 0.8066 0.174 Uiso 1 1 calc R U . . .
C39 C 0.5075(5) 0.75278(19) 0.8413(3) 0.075(2) Uani 1 1 d . . . . .
C40 C 0.4830(3) 0.72092(16) 0.7929(2) 0.0505(12) Uani 1 1 d . . . . .
C41 C 0.4846(3) 0.72785(14) 0.7328(2) 0.0452(11) Uani 1 1 d . . . . .
H41 H 0.4984 0.7538 0.7207 0.054 Uiso 1 1 calc R U . . .
C42 C 0.4673(3) 0.69914(13) 0.68891(19) 0.0358(9) Uani 1 1 d . . . . .
C43 C 0.4428(3) 0.65266(13) 0.76585(19) 0.0364(9) Uani 1 1 d . . . . .
C44 C 0.4601(3) 0.68258(15) 0.8091(2) 0.0445(11) Uani 1 1 d . . . . .
H44 H 0.4562 0.6768 0.8501 0.053 Uiso 1 1 calc R U . . .
C45 C 0.4475(2) 0.66003(13) 0.70471(18) 0.0328(9) Uani 1 1 d . . . . .
C46 C 0.2912(5) 0.83916(17) 0.5884(3) 0.079(2) Uani 1 1 d . . . . .
H46A H 0.2673 0.8658 0.5861 0.118 Uiso 1 1 calc R U . . .
H46B H 0.3395 0.8396 0.5692 0.118 Uiso 1 1 calc R U . . .
H46C H 0.3035 0.8315 0.6305 0.118 Uiso 1 1 calc R U . . .
C47 C 0.1583(5) 0.8095(2) 0.5844(4) 0.088(2) Uani 1 1 d . . . . .
H47A H 0.1681 0.8020 0.6268 0.132 Uiso 1 1 calc R U . . .
H47B H 0.1224 0.7901 0.5631 0.132 Uiso 1 1 calc R U . . .
H47C H 0.1347 0.8361 0.5809 0.132 Uiso 1 1 calc R U . . .
C48 C 0.2177(6) 0.8237(2) 0.4911(4) 0.096(3) Uani 1 1 d . . . . .
H48A H 0.1966 0.8509 0.4900 0.144 Uiso 1 1 calc R U . . .
H48B H 0.1791 0.8057 0.4695 0.144 Uiso 1 1 calc R U . . .
H48C H 0.2662 0.8232 0.4720 0.144 Uiso 1 1 calc R U . . .
C49 C 0.0418(3) 0.60814(17) 0.6139(2) 0.0464(12) Uani 1 1 d . . . . .
H49 H 0.0091 0.5966 0.6406 0.056 Uiso 1 1 calc R U . . .
C50 C 0.1176(3) 0.59304(14) 0.61228(19) 0.0375(10) Uani 1 1 d . . . . .
C51 C 0.1682(2) 0.60885(13) 0.57370(18) 0.0320(9) Uani 1 1 d . . . . .
C52 C 0.1398(3) 0.64117(13) 0.53752(19) 0.0354(9) Uani 1 1 d . . . . .
C53 C 0.0132(3) 0.63976(17) 0.5772(2) 0.0513(13) Uani 1 1 d . . . . .
C54 C 0.0634(3) 0.65565(15) 0.5395(2) 0.0432(11) Uani 1 1 d . . . . .
H54 H 0.0455 0.6772 0.5140 0.052 Uiso 1 1 calc R U . . .
C55 C 0.1460(5) 0.7113(4) 0.1244(5) 0.141(4) Uani 1 1 d . U . . .
H55A H 0.1265 0.7314 0.0946 0.211 Uiso 1 1 calc R U . . .
H55B H 0.1133 0.7114 0.1573 0.211 Uiso 1 1 calc R U . . .
H55C H 0.1437 0.6849 0.1055 0.211 Uiso 1 1 calc R U . . .
C56 C 0.1941(3) 0.6083(2) 0.8194(2) 0.0651(17) Uani 1 1 d . . . . .
C57 C 0.2739(3) 0.61331(18) 0.8240(2) 0.0498(12) Uani 1 1 d . . . . .
H57 H 0.3002 0.6257 0.8587 0.060 Uiso 1 1 calc R U . . .
C58 C 0.3179(3) 0.60044(14) 0.77819(18) 0.0365(9) Uani 1 1 d . . . . .
C59 C 0.2814(2) 0.58241(13) 0.72605(18) 0.0330(9) Uani 1 1 d . . . . .
C60 C 0.2750(6) 0.7275(3) 0.0970(4) 0.121(4) Uani 1 1 d . U . . .
H60A H 0.2718 0.7037 0.0716 0.182 Uiso 1 1 calc R U . . .
H60B H 0.3301 0.7329 0.1117 0.182 Uiso 1 1 calc R U . . .
H60C H 0.2530 0.7504 0.0737 0.182 Uiso 1 1 calc R U . . .
C63 C 0.0689(6) 0.6385(5) 0.8454(5) 0.160(5) Uani 1 1 d . U . . .
H63A H 0.0780 0.6633 0.8241 0.240 Uiso 1 1 calc R U . . .
H63B H 0.0374 0.6442 0.8781 0.240 Uiso 1 1 calc R U . . .
H63C H 0.0410 0.6194 0.8175 0.240 Uiso 1 1 calc R U . . .
C64 C -0.1298(4) 0.6198(3) 0.5673(4) 0.092(2) Uani 1 1 d . . . . .
H64A H -0.1212 0.6067 0.5296 0.138 Uiso 1 1 calc R U . . .
H64B H -0.1836 0.6300 0.5644 0.138 Uiso 1 1 calc R U . . .
H64C H -0.1217 0.6004 0.6001 0.138 Uiso 1 1 calc R U . . .
C65 C -0.0929(4) 0.6872(3) 0.5350(4) 0.113(4) Uani 1 1 d . . . . .
H65A H -0.0598 0.7106 0.5455 0.170 Uiso 1 1 calc R U . . .
H65B H -0.1481 0.6945 0.5355 0.170 Uiso 1 1 calc R U . . .
H65C H -0.0846 0.6779 0.4949 0.170 Uiso 1 1 calc R U . . .
C67 C 0.1302(8) 0.5819(4) 0.9050(5) 0.176(6) Uani 1 1 d . U . . .
H67A H 0.0908 0.5658 0.8808 0.264 Uiso 1 1 calc R U . . .
H67B H 0.1112 0.5886 0.9432 0.264 Uiso 1 1 calc R U . . .
H67C H 0.1792 0.5667 0.9126 0.264 Uiso 1 1 calc R U . . .
C68 C 0.2249(9) 0.7588(3) 0.1833(5) 0.157(5) Uani 1 1 d . U . . .
H68A H 0.2775 0.7667 0.2012 0.235 Uiso 1 1 calc R U . . .
H68B H 0.1912 0.7545 0.2151 0.235 Uiso 1 1 calc R U . . .
H68C H 0.2025 0.7799 0.1564 0.235 Uiso 1 1 calc R U . . .
C72 C 0.1455(4) 0.6212(3) 0.8706(3) 0.102(3) Uani 1 1 d . . . . .
C76 C 0.1888(6) 0.6510(4) 0.9134(4) 0.119(3) Uani 1 1 d . U . . .
H76A H 0.2379 0.6390 0.9319 0.178 Uiso 1 1 calc R U . . .
H76B H 0.1559 0.6581 0.9446 0.178 Uiso 1 1 calc R U . . .
H76C H 0.2006 0.6750 0.8913 0.178 Uiso 1 1 calc R U . . .
C78 C 0.3413(3) 0.67493(15) 0.1934(2) 0.0429(11) Uani 1 1 d . . . . .
H78 H 0.3730 0.6858 0.1655 0.051 Uiso 1 1 calc R U . . .
C79 C 0.3738(2) 0.64603(13) 0.23432(19) 0.0331(9) Uani 1 1 d . . . . .
C80 C 0.2654(3) 0.68811(15) 0.1922(2) 0.0474(12) Uani 1 1 d . . . . .
C81 C 0.2209(3) 0.67174(14) 0.2349(2) 0.0419(10) Uani 1 1 d . . . . .
H81 H 0.1685 0.6806 0.2359 0.050 Uiso 1 1 calc R U . . .
C82 C 0.2514(3) 0.64303(13) 0.27545(19) 0.0340(9) Uani 1 1 d . . . . .
C83 C -0.0715(3) 0.6545(2) 0.5797(3) 0.0642(16) Uani 1 1 d . . . . .
C84 C -0.0802(5) 0.6696(3) 0.6406(4) 0.095(3) Uani 1 1 d . . . . .
H84A H -0.0653 0.6487 0.6701 0.142 Uiso 1 1 calc R U . . .
H84B H -0.1349 0.6773 0.6426 0.142 Uiso 1 1 calc R U . . .
H84C H -0.0462 0.6929 0.6493 0.142 Uiso 1 1 calc R U . . .
C61 C -0.0988(5) 0.6110(3) 0.2286(6) 0.134(4) Uani 1 1 d . U . . .
H61A H -0.1535 0.6141 0.2112 0.201 Uiso 1 1 calc R U . . .
H61B H -0.0650 0.6275 0.2063 0.201 Uiso 1 1 calc R U . . .
H61C H -0.0932 0.6195 0.2706 0.201 Uiso 1 1 calc R U . . .
C97 C -0.1281(3) 0.5437(3) 0.2561(4) 0.092(3) Uani 1 1 d . U . . .
H97A H -0.1793 0.5419 0.2319 0.138 Uiso 1 1 calc R U . . .
H97B H -0.1345 0.5556 0.2951 0.138 Uiso 1 1 calc R U . . .
H97C H -0.1057 0.5169 0.2621 0.138 Uiso 1 1 calc R U . . .
C75 C -0.0833(5) 0.5595(4) 0.1588(4) 0.126(3) Uani 1 1 d . U . . .
H75A H -0.0606 0.5333 0.1524 0.189 Uiso 1 1 calc R U . . .
H75B H -0.0555 0.5799 0.1382 0.189 Uiso 1 1 calc R U . . .
H75C H -0.1389 0.5596 0.1429 0.189 Uiso 1 1 calc R U . . .
C89 C 0.1425(3) 0.4489(2) 0.0461(3) 0.075(2) Uani 1 1 d D . . . .
C90 C 0.4140(4) 0.5570(2) -0.0385(2) 0.0667(17) Uani 1 1 d . . . . .
H90A H 0.4164 0.5661 -0.0797 0.100 Uiso 1 1 calc R U . . .
H90B H 0.3593 0.5569 -0.0299 0.100 Uiso 1 1 calc R U . . .
H90C H 0.4355 0.5299 -0.0337 0.100 Uiso 1 1 calc R U . . .
C91 C 0.4357(5) 0.6276(2) -0.0084(3) 0.076(2) Uani 1 1 d . . . . .
H91A H 0.4395 0.6336 -0.0507 0.114 Uiso 1 1 calc R U . . .
H91B H 0.4694 0.6460 0.0169 0.114 Uiso 1 1 calc R U . . .
H91C H 0.3812 0.6308 -0.0002 0.114 Uiso 1 1 calc R U . . .
C92 C 0.4619(3) 0.58514(17) 0.00502(19) 0.0458(12) Uani 1 1 d . . . . .
C93 C 0.5485(4) 0.5809(2) -0.0056(3) 0.0666(17) Uani 1 1 d . . . . .
H93A H 0.5657 0.5534 0.0023 0.100 Uiso 1 1 calc R U . . .
H93B H 0.5808 0.5990 0.0214 0.100 Uiso 1 1 calc R U . . .
H93C H 0.5543 0.5878 -0.0473 0.100 Uiso 1 1 calc R U . . .
C94 C 0.3239(3) 0.4112(2) 0.8211(3) 0.0675(18) Uani 1 1 d . . . . .
H94 H 0.3148 0.3837 0.8277 0.081 Uiso 1 1 calc R U . . .
C95 C 0.3467(3) 0.42370(17) 0.7670(3) 0.0536(14) Uani 1 1 d . . . . .
H95 H 0.3544 0.4047 0.7369 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3969(10) 0.7476(5) 0.3238(7) 0.099(3) Uani 0.5 1 d D U P A 2
H7 H 0.3788 0.7657 0.2927 0.119 Uiso 0.5 1 calc R U P A 2
C8 C 0.4703(9) 0.7290(4) 0.3225(6) 0.078(3) Uani 0.5 1 d D U P A 2
H8 H 0.5088 0.7391 0.2992 0.093 Uiso 0.5 1 calc R U P A 2
C9 C 0.4827(7) 0.6943(4) 0.3584(6) 0.070(3) Uani 0.5 1 d D U P A 2
H9 H 0.5229 0.6762 0.3505 0.084 Uiso 0.5 1 calc R U P A 2
C99 C 0.1084(8) 0.4047(5) 0.0531(5) 0.097(6) Uani 0.541(15) 1 d D . P C 1
H99A H 0.1519 0.3856 0.0585 0.145 Uiso 0.541(15) 1 calc R U P C 1
H99B H 0.0732 0.3978 0.0171 0.145 Uiso 0.541(15) 1 calc R U P C 1
H99C H 0.0794 0.4038 0.0882 0.145 Uiso 0.541(15) 1 calc R U P C 1
C87 C 0.1861(10) 0.4509(8) -0.0045(6) 0.103(7) Uani 0.541(15) 1 d D . P C 1
H87A H 0.2058 0.4781 -0.0085 0.155 Uiso 0.541(15) 1 calc R U P C 1
H87B H 0.1520 0.4436 -0.0409 0.155 Uiso 0.541(15) 1 calc R U P C 1
H87C H 0.2305 0.4324 0.0014 0.155 Uiso 0.541(15) 1 calc R U P C 1
C85 C 0.0756(10) 0.4742(6) 0.0395(8) 0.090(5) Uani 0.541(15) 1 d D U P C 1
H85A H 0.0488 0.4726 0.0756 0.135 Uiso 0.541(15) 1 calc R U P C 1
H85B H 0.0397 0.4656 0.0047 0.135 Uiso 0.541(15) 1 calc R U P C 1
H85C H 0.0920 0.5018 0.0335 0.135 Uiso 0.541(15) 1 calc R U P C 1
C86 C 0.1544(10) 0.4896(5) 0.0040(6) 0.074(5) Uani 0.459(15) 1 d D . P C 2
H86A H 0.1287 0.5125 0.0205 0.111 Uiso 0.459(15) 1 calc R U P C 2
H86B H 0.1308 0.4848 -0.0372 0.111 Uiso 0.459(15) 1 calc R U P C 2
H86C H 0.2105 0.4951 0.0043 0.111 Uiso 0.459(15) 1 calc R U P C 2
C73 C 0.0557(7) 0.4502(7) 0.0474(7) 0.075(6) Uani 0.459(15) 1 d D . P C 2
H73A H 0.0377 0.4245 0.0614 0.112 Uiso 0.459(15) 1 calc R U P C 2
H73B H 0.0297 0.4556 0.0070 0.112 Uiso 0.459(15) 1 calc R U P C 2
H73C H 0.0428 0.4714 0.0747 0.112 Uiso 0.459(15) 1 calc R U P C 2
C96 C 0.1754(11) 0.4201(7) 0.0108(9) 0.092(8) Uani 0.459(15) 1 d D . P C 2
H96A H 0.2272 0.4292 0.0020 0.137 Uiso 0.459(15) 1 calc R U P C 2
H96B H 0.1411 0.4164 -0.0269 0.137 Uiso 0.459(15) 1 calc R U P C 2
H96C H 0.1808 0.3948 0.0326 0.137 Uiso 0.459(15) 1 calc R U P C 2
O1 O 0.2547(12) 0.7859(7) 0.7360(9) 0.332(7) Uani 1 1 d . U . . .
N1 N 0.2022(9) 0.7139(5) 0.7196(7) 0.192(4) Uani 1 1 d . U . . .
C69 C 0.2279(8) 0.6849(3) 0.6863(5) 0.131(4) Uani 1 1 d . U . . .
H69A H 0.2679 0.6692 0.7108 0.196 Uiso 1 1 calc R U . . .
H69B H 0.2509 0.6966 0.6524 0.196 Uiso 1 1 calc R U . . .
H69C H 0.1840 0.6676 0.6713 0.196 Uiso 1 1 calc R U . . .
C70 C 0.2720(14) 0.7384(7) 0.7392(10) 0.236(5) Uani 1 1 d . U . . .
H70 H 0.3221 0.7273 0.7523 0.283 Uiso 1 1 calc R U . . .
C77 C 0.1241(12) 0.7338(7) 0.7086(10) 0.253(7) Uani 1 1 d . U . . .
H77A H 0.1164 0.7442 0.6676 0.380 Uiso 1 1 calc R U . . .
H77B H 0.1217 0.7558 0.7370 0.380 Uiso 1 1 calc R U . . .
H77C H 0.0827 0.7144 0.7140 0.380 Uiso 1 1 calc R U . . .
N4 N 0.1847(4) 0.5874(2) 0.1064(3) 0.0934(19) Uani 1 1 d . U . . .
C98 C 0.2245(6) 0.5674(2) 0.1548(3) 0.094(3) Uani 1 1 d . U . . .
H98A H 0.2523 0.5867 0.1823 0.142 Uiso 1 1 calc R U . . .
H98B H 0.2623 0.5489 0.1405 0.142 Uiso 1 1 calc R U . . .
H98C H 0.1869 0.5525 0.1758 0.142 Uiso 1 1 calc R U . . .
C101 C 0.1106(6) 0.5915(4) 0.1012(6) 0.140(3) Uani 1 1 d . U . . .
H101 H 0.0837 0.5797 0.1314 0.168 Uiso 1 1 calc R U . . .
O5 O 0.0713(7) 0.6091(5) 0.0615(7) 0.254(6) Uani 1 1 d . U . . .
C88 C 0.2399(7) 0.6013(5) 0.0685(5) 0.164(5) Uani 1 1 d . U . . .
H88A H 0.2892 0.6082 0.0929 0.246 Uiso 1 1 calc R U . . .
H88B H 0.2188 0.6250 0.0466 0.246 Uiso 1 1 calc R U . . .
H88C H 0.2496 0.5803 0.0399 0.246 Uiso 1 1 calc R U . . .
C2 C 0.4269(7) 0.6823(4) 0.4266(7) 0.071(3) Uani 0.5 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu5 3.0170(9) . ?
Cu1 Cl0L 2.6196(14) . ?
Cu1 S00F 2.6248(12) . ?
Cu1 O00T 1.961(3) . ?
Cu1 O00W 1.980(3) . ?
Cu1 O00Y 1.981(3) . ?
Cu1 O011 1.998(3) . ?
Cu2 Cl0L 2.6764(15) . ?
Cu2 S00I 2.6134(13) . ?
Cu2 O00T 1.977(3) . ?
Cu2 O00U 2.022(3) . ?
Cu2 O015 1.989(3) . ?
Cu2 O62 1.937(3) . ?
Cu3 Cu7 3.0113(9) . ?
Cu3 Cl0L 2.6104(14) 3_666 ?
Cu3 S00D 2.6718(13) 3_666 ?
Cu3 O00U 1.994(3) 3_666 ?
Cu3 O00V 2.014(3) . ?
Cu3 O60 1.942(3) 3_666 ?
Cu3 O61 1.975(3) . ?
Cu4 Cl0M 2.5728(19) . ?
Cu4 S00B 2.6374(13) . ?
Cu4 O00N 2.006(3) . ?
Cu4 O00O 2.013(3) . ?
Cu4 O63 1.939(3) . ?
Cu4 O64 1.951(3) . ?
Cu5 Cl0M 2.6651(17) . ?
Cu5 S00C 2.6105(12) . ?
Cu5 O00N 1.982(3) . ?
Cu5 O00P 1.957(3) . ?
Cu5 O00W 1.967(3) . ?
Cu5 O011 2.002(3) . ?
Cu6 Cl0M 2.5670(19) . ?
Cu6 S00A 2.6648(13) . ?
Cu6 O00P 1.993(3) . ?
Cu6 O00Q 2.019(3) . ?
Cu6 O016 1.972(3) . ?
Cu6 O65 1.932(3) 3_666 ?
Cu7 Cl0M 2.7097(18) . ?
Cu7 S009 2.6106(12) . ?
Cu7 O00O 1.950(3) . ?
Cu7 O00Q 1.993(3) . ?
Cu7 O00V 1.967(3) . ?
Cu7 O61 2.008(3) . ?
Cu8 Cl0L 2.6896(15) . ?
Cu8 S00K 2.6316(13) . ?
Cu8 O00Y 2.012(3) . ?
Cu8 O010 1.946(3) . ?
Cu8 O014 1.947(3) . ?
Cu8 O60 2.004(3) . ?
Cl0L Cu3 2.6102(14) 3_666 ?
S00A C19 1.781(4) . ?
S00A C79 1.781(4) . ?
S00B C01F 1.785(4) . ?
S00B C018 1.792(4) . ?
S00C C01L 1.785(4) . ?
S00C C82 1.793(5) . ?
S00D Cu3 2.6719(13) 3_666 ?
S00D C43 1.777(5) . ?
S00D C58 1.782(5) . ?
S00F C11 1.776(5) . ?
S00F C52 1.782(5) . ?
S00I C71 1.783(5) . ?
S00I C42 1.784(4) . ?
S00K C01W 1.787(5) . ?
S00K C50 1.785(5) . ?
S009 C01E 1.786(4) . ?
S009 C15 1.778(5) . ?
P00E O61 1.550(3) . ?
P00E O62 1.517(3) 3_666 ?
P00E O63 1.517(3) . ?
P00E C30 1.804(5) . ?
P00G O00V 1.547(3) 3_666 ?
P00G O010 1.510(3) . ?
P00G O65 1.523(3) . ?
P00G C20 1.794(5) . ?
P00H O00W 1.564(3) . ?
P00H O014 1.513(3) . ?
P00H O64 1.504(3) . ?
P00H C25 1.762(5) . ?
P00J O011 1.541(3) . ?
P00J O015 1.494(3) . ?
P00J O016 1.497(4) . ?
P00J C1 1.811(13) . ?
P00J C2 1.632(14) . ?
O00N C01I 1.335(4) . ?
O00O C01B 1.329(5) . ?
O00P C66 1.326(5) . ?
O00Q C14 1.334(5) . ?
O00T C13 1.323(5) . ?
O00U Cu3 1.994(3) 3_666 ?
O00U C45 1.332(5) . ?
O00V P00G 1.546(3) 3_666 ?
O00Y C51 1.334(5) . ?
O60 Cu3 1.942(3) 3_666 ?
O60 C59 1.337(5) . ?
O62 P00E 1.517(3) 3_666 ?
O65 Cu6 1.932(3) 3_666 ?
C1 C74 1.422(15) . ?
C1 C9 1.445(8) . ?
C01B C01E 1.421(6) . ?
C01B C018 1.399(6) . ?
C01E C01T 1.392(6) . ?
C01F C01I 1.393(6) . ?
C01F C01M 1.389(6) . ?
C01I C01L 1.413(6) . ?
C01L C01O 1.400(6) . ?
C01M H01M 0.9500 . ?
C01M C01Y 1.400(7) . ?
C01O H01O 0.9500 . ?
C01O C01Y 1.375(7) . ?
C01S H01S 0.9500 . ?
C01S C018 1.398(6) . ?
C01S C020 1.401(7) . ?
C01T H01T 0.9500 . ?
C01T C020 1.390(7) . ?
C01W C02R 1.377(7) . ?
C01W C59 1.410(6) . ?
C01Y C100 1.549(6) . ?
C74 C6 1.386(11) . ?
C74 C2 1.456(15) . ?
C100 C61 1.484(10) . ?
C100 C97 1.468(9) . ?
C100 C75 1.507(10) . ?
C02R H02R 0.9500 . ?
C02R C56 1.379(8) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C6 C5 1.459(9) . ?
C6 C7 1.431(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.433(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.433(9) . ?
C3 C2 1.457(15) . ?
C4 H4 0.9500 . ?
C66 C79 1.409(6) . ?
C66 C82 1.406(6) . ?
C71 C62 1.394(6) . ?
C71 C13 1.408(6) . ?
C62 H62 0.9500 . ?
C62 C10 1.393(7) . ?
C10 C12 1.384(7) . ?
C10 C031 1.532(7) . ?
C11 C12 1.382(6) . ?
C11 C13 1.415(6) . ?
C12 H12 0.9500 . ?
C14 C15 1.415(6) . ?
C14 C19 1.405(6) . ?
C15 C16 1.399(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(6) . ?
C17 C18 1.391(6) . ?
C17 C92 1.538(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.410(6) . ?
C020 C89 1.539(6) . ?
C20 C21 1.375(7) . ?
C20 C95 1.399(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.401(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(10) . ?
C23 H23 0.9500 . ?
C23 C94 1.361(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(7) . ?
C24 C29 1.391(9) . ?
C25 C26 1.398(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.346(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(7) . ?
C30 C35 1.393(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(7) . ?
C031 C46 1.493(9) . ?
C031 C47 1.519(11) . ?
C031 C48 1.554(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(9) . ?
C033 C55 1.516(11) . ?
C033 C60 1.481(10) . ?
C033 C68 1.501(13) . ?
C033 C80 1.546(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(7) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C39 1.496(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C39 1.469(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.569(12) . ?
C39 C40 1.546(7) . ?
C40 C41 1.374(7) . ?
C40 C44 1.404(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(6) . ?
C42 C45 1.410(6) . ?
C43 C44 1.404(6) . ?
C43 C45 1.408(6) . ?
C44 H44 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C49 C50 1.399(6) . ?
C49 C53 1.397(7) . ?
C50 C51 1.402(6) . ?
C51 C52 1.407(6) . ?
C52 C54 1.403(6) . ?
C53 C54 1.384(7) . ?
C53 C83 1.542(7) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.372(8) . ?
C56 C72 1.558(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.412(6) . ?
C58 C59 1.399(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C72 1.485(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C83 1.540(11) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C83 1.503(9) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C72 1.564(16) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C72 C76 1.520(13) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C79 1.406(6) . ?
C78 C80 1.373(7) . ?
C80 C81 1.406(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.385(6) . ?
C83 C84 1.482(10) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C89 C99 1.607(15) . ?
C89 C87 1.433(16) . ?
C89 C85 1.420(17) . ?
C89 C86 1.684(15) . ?
C89 C73 1.494(13) . ?
C89 C96 1.409(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 C92 1.528(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.513(8) . ?
C92 C93 1.539(8) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 0.9500 . ?
C94 C95 1.384(8) . ?
C95 H95 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.41(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(9) . ?
C9 H9 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O1 C70 1.62(3) . ?
N1 C69 1.333(14) . ?
N1 C70 1.48(2) . ?
N1 C77 1.49(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N4 C98 1.388(9) . ?
N4 C101 1.270(11) . ?
N4 C88 1.425(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C101 H101 0.9500 . ?
C101 O5 1.208(16) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

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
Cl0L Cu1 Cu5 104.03(4) . . ?
Cl0L Cu1 S00F 160.74(4) . . ?
S00F Cu1 Cu5 95.23(3) . . ?
O00T Cu1 Cu5 131.26(9) . . ?
O00T Cu1 Cl0L 85.74(9) . . ?
O00T Cu1 S00F 81.40(9) . . ?
O00T Cu1 O00W 171.15(13) . . ?
O00T Cu1 O00Y 94.89(13) . . ?
O00T Cu1 O011 91.33(12) . . ?
O00W Cu1 Cu5 40.00(9) . . ?
O00W Cu1 Cl0L 95.19(9) . . ?
O00W Cu1 S00F 99.72(9) . . ?
O00W Cu1 O00Y 93.96(13) . . ?
O00W Cu1 O011 79.83(12) . . ?
O00Y Cu1 Cu5 132.93(9) . . ?
O00Y Cu1 Cl0L 85.57(9) . . ?
O00Y Cu1 S00F 81.32(9) . . ?
O00Y Cu1 O011 173.76(13) . . ?
O011 Cu1 Cu5 41.08(8) . . ?
O011 Cu1 Cl0L 94.36(10) . . ?
O011 Cu1 S00F 100.20(10) . . ?
S00I Cu2 Cl0L 158.45(5) . . ?
O00T Cu2 Cl0L 83.89(9) . . ?
O00T Cu2 S00I 81.18(9) . . ?
O00T Cu2 O00U 87.91(12) . . ?
O00T Cu2 O015 89.79(13) . . ?
O00U Cu2 Cl0L 83.85(9) . . ?
O00U Cu2 S00I 80.16(9) . . ?
O015 Cu2 Cl0L 90.19(11) . . ?
O015 Cu2 S00I 105.17(12) . . ?
O015 Cu2 O00U 173.80(13) . . ?
O62 Cu2 Cl0L 98.11(10) . . ?
O62 Cu2 S00I 96.39(10) . . ?
O62 Cu2 O00T 177.28(13) . . ?
O62 Cu2 O00U 90.47(12) . . ?
O62 Cu2 O015 92.04(14) . . ?
Cl0L Cu3 Cu7 101.02(4) 3_666 . ?
Cl0L Cu3 S00D 161.14(4) 3_666 3_666 ?
S00D Cu3 Cu7 97.82(3) 3_666 . ?
O00U Cu3 Cu7 134.57(9) 3_666 . ?
O00U Cu3 Cl0L 86.15(9) 3_666 3_666 ?
O00U Cu3 S00D 80.03(9) 3_666 3_666 ?
O00U Cu3 O00V 174.47(12) 3_666 . ?
O00V Cu3 Cu7 40.26(8) . . ?
O00V Cu3 Cl0L 93.06(9) . 3_666 ?
O00V Cu3 S00D 101.90(9) . 3_666 ?
O60 Cu3 Cu7 131.02(10) 3_666 . ?
O60 Cu3 Cl0L 87.15(9) 3_666 3_666 ?
O60 Cu3 S00D 81.07(9) 3_666 3_666 ?
O60 Cu3 O00U 93.80(13) 3_666 3_666 ?
O60 Cu3 O00V 91.62(12) 3_666 . ?
O60 Cu3 O61 172.02(13) 3_666 . ?
O61 Cu3 Cu7 41.29(9) . . ?
O61 Cu3 Cl0L 92.50(9) . 3_666 ?
O61 Cu3 S00D 101.19(9) . 3_666 ?
O61 Cu3 O00U 94.13(12) . 3_666 ?
O61 Cu3 O00V 80.43(12) . . ?
Cl0M Cu4 S00B 158.19(5) . . ?
O00N Cu4 Cl0M 84.83(9) . . ?
O00N Cu4 S00B 79.70(8) . . ?
O00N Cu4 O00O 90.19(12) . . ?
O00O Cu4 Cl0M 85.23(9) . . ?
O00O Cu4 S00B 79.58(8) . . ?
O63 Cu4 Cl0M 92.38(10) . . ?
O63 Cu4 S00B 102.90(10) . . ?
O63 Cu4 O00N 177.19(13) . . ?
O63 Cu4 O00O 89.25(12) . . ?
O63 Cu4 O64 89.74(13) . . ?
O64 Cu4 Cl0M 91.80(11) . . ?
O64 Cu4 S00B 103.58(11) . . ?
O64 Cu4 O00N 90.67(12) . . ?
O64 Cu4 O00O 176.83(13) . . ?
Cl0M Cu5 Cu1 104.34(4) . . ?
S00C Cu5 Cu1 97.67(3) . . ?
S00C Cu5 Cl0M 157.98(5) . . ?
O00N Cu5 Cu1 133.85(9) . . ?
O00N Cu5 Cl0M 82.83(9) . . ?
O00N Cu5 S00C 81.44(8) . . ?
O00N Cu5 O011 172.94(13) . . ?
O00P Cu5 Cu1 131.48(9) . . ?
O00P Cu5 Cl0M 83.44(9) . . ?
O00P Cu5 S00C 82.49(9) . . ?
O00P Cu5 O00N 94.39(12) . . ?
O00P Cu5 O00W 171.41(12) . . ?
O00P Cu5 O011 91.41(12) . . ?
O00W Cu5 Cu1 40.32(8) . . ?
O00W Cu5 Cl0M 96.10(10) . . ?
O00W Cu5 S00C 100.30(9) . . ?
O00W Cu5 O00N 94.06(12) . . ?
O00W Cu5 O011 80.05(12) . . ?
O011 Cu5 Cu1 40.99(8) . . ?
O011 Cu5 Cl0M 93.86(10) . . ?
O011 Cu5 S00C 103.34(10) . . ?
Cl0M Cu6 S00A 158.11(5) . . ?
O00P Cu6 Cl0M 85.40(9) . . ?
O00P Cu6 S00A 79.26(8) . . ?
O00P Cu6 O00Q 90.79(12) . . ?
O00Q Cu6 Cl0M 85.80(9) . . ?
O00Q Cu6 S00A 78.94(9) . . ?
O016 Cu6 Cl0M 93.92(13) . . ?
O016 Cu6 S00A 101.46(13) . . ?
O016 Cu6 O00P 89.69(13) . . ?
O016 Cu6 O00Q 179.42(15) . . ?
O65 Cu6 Cl0M 89.46(11) 3_666 . ?
O65 Cu6 S00A 106.28(10) 3_666 . ?
O65 Cu6 O00P 174.41(13) 3_666 . ?
O65 Cu6 O00Q 91.05(13) 3_666 . ?
O65 Cu6 O016 88.44(14) 3_666 . ?
Cl0M Cu7 Cu3 104.58(4) . . ?
S009 Cu7 Cu3 98.65(3) . . ?
S009 Cu7 Cl0M 156.77(5) . . ?
O00O Cu7 Cu3 130.32(9) . . ?
O00O Cu7 Cl0M 82.75(9) . . ?
O00O Cu7 S009 82.60(8) . . ?
O00O Cu7 O00Q 95.64(12) . . ?
O00O Cu7 O00V 170.71(12) . . ?
O00O Cu7 O61 90.39(12) . . ?
O00Q Cu7 Cu3 133.84(9) . . ?
O00Q Cu7 Cl0M 82.50(9) . . ?
O00Q Cu7 S009 81.11(8) . . ?
O00Q Cu7 O61 173.43(12) . . ?
O00V Cu7 Cu3 41.44(8) . . ?
O00V Cu7 Cl0M 95.16(10) . . ?
O00V Cu7 S009 102.04(9) . . ?
O00V Cu7 O00Q 93.05(12) . . ?
O00V Cu7 O61 80.79(12) . . ?
O61 Cu7 Cu3 40.47(8) . . ?
O61 Cu7 Cl0M 95.73(10) . . ?
O61 Cu7 S009 102.30(9) . . ?
S00K Cu8 Cl0L 156.55(5) . . ?
O00Y Cu8 Cl0L 83.12(9) . . ?
O00Y Cu8 S00K 79.86(9) . . ?
O010 Cu8 Cl0L 94.08(10) . . ?
O010 Cu8 S00K 102.30(10) . . ?
O010 Cu8 O00Y 176.67(13) . . ?
O010 Cu8 O014 91.65(13) . . ?
O010 Cu8 O60 89.36(13) . . ?
O014 Cu8 Cl0L 93.27(10) . . ?
O014 Cu8 S00K 102.80(10) . . ?
O014 Cu8 O00Y 90.32(13) . . ?
O014 Cu8 O60 176.94(13) . . ?
O60 Cu8 Cl0L 83.78(9) . . ?
O60 Cu8 S00K 79.79(9) . . ?
O60 Cu8 O00Y 88.55(12) . . ?
Cu1 Cl0L Cu2 74.92(4) . . ?
Cu1 Cl0L Cu8 75.06(4) . . ?
Cu2 Cl0L Cu8 121.04(5) . . ?
Cu3 Cl0L Cu1 115.73(5) 3_666 . ?
Cu3 Cl0L Cu2 74.90(4) 3_666 . ?
Cu3 Cl0L Cu8 74.42(4) 3_666 . ?
Cu4 Cl0M Cu5 76.08(5) . . ?
Cu4 Cl0M Cu7 75.78(5) . . ?
Cu5 Cl0M Cu7 118.25(6) . . ?
Cu6 Cl0M Cu4 123.39(7) . . ?
Cu6 Cl0M Cu5 75.72(5) . . ?
Cu6 Cl0M Cu7 76.08(5) . . ?
C19 S00A Cu6 93.24(14) . . ?
C79 S00A Cu6 92.62(14) . . ?
C79 S00A C19 100.51(19) . . ?
C01F S00B Cu4 92.51(13) . . ?
C01F S00B C018 100.8(2) . . ?
C018 S00B Cu4 93.22(14) . . ?
C01L S00C Cu5 91.77(14) . . ?
C01L S00C C82 104.77(19) . . ?
C82 S00C Cu5 91.05(14) . . ?
C43 S00D Cu3 91.22(14) . 3_666 ?
C43 S00D C58 104.1(2) . . ?
C58 S00D Cu3 90.76(14) . 3_666 ?
C11 S00F Cu1 91.71(14) . . ?
C11 S00F C52 102.9(2) . . ?
C52 S00F Cu1 91.57(14) . . ?
C71 S00I Cu2 92.26(15) . . ?
C71 S00I C42 103.0(2) . . ?
C42 S00I Cu2 92.27(15) . . ?
C01W S00K Cu8 93.53(15) . . ?
C50 S00K Cu8 92.54(15) . . ?
C50 S00K C01W 101.1(2) . . ?
C01E S009 Cu7 91.24(13) . . ?
C15 S009 Cu7 92.57(14) . . ?
C15 S009 C01E 102.8(2) . . ?
O61 P00E C30 105.56(19) . . ?
O62 P00E O61 111.41(17) 3_666 . ?
O62 P00E C30 109.5(2) 3_666 . ?
O63 P00E O61 111.84(18) . . ?
O63 P00E O62 111.05(18) . 3_666 ?
O63 P00E C30 107.18(19) . . ?
O00V P00G C20 106.02(19) 3_666 . ?
O010 P00G O00V 111.12(17) . 3_666 ?
O010 P00G O65 110.91(18) . . ?
O010 P00G C20 110.10(19) . . ?
O65 P00G O00V 111.85(17) . 3_666 ?
O65 P00G C20 106.6(2) . . ?
O00W P00H C25 106.1(2) . . ?
O014 P00H O00W 111.14(16) . . ?
O014 P00H C25 109.17(19) . . ?
O64 P00H O00W 111.01(18) . . ?
O64 P00H O014 111.11(18) . . ?
O64 P00H C25 108.1(2) . . ?
O011 P00J C1 110.4(4) . . ?
O011 P00J C2 103.4(4) . . ?
O015 P00J O011 111.87(18) . . ?
O015 P00J O016 109.9(2) . . ?
O015 P00J C1 110.4(4) . . ?
O015 P00J C2 101.4(5) . . ?
O016 P00J O011 110.85(19) . . ?
O016 P00J C1 103.2(4) . . ?
O016 P00J C2 119.0(5) . . ?
Cu5 O00N Cu4 108.09(12) . . ?
C01I O00N Cu4 124.0(3) . . ?
C01I O00N Cu5 123.3(3) . . ?
Cu7 O00O Cu4 109.97(13) . . ?
C01B O00O Cu4 125.8(3) . . ?
C01B O00O Cu7 123.9(3) . . ?
Cu5 O00P Cu6 108.84(13) . . ?
C66 O00P Cu5 123.5(3) . . ?
C66 O00P Cu6 126.7(3) . . ?
Cu7 O00Q Cu6 108.39(13) . . ?
C14 O00Q Cu6 125.5(3) . . ?
C14 O00Q Cu7 123.6(3) . . ?
Cu1 O00T Cu2 109.80(14) . . ?
C13 O00T Cu1 124.9(3) . . ?
C13 O00T Cu2 124.6(3) . . ?
Cu3 O00U Cu2 106.35(13) 3_666 . ?
C45 O00U Cu2 122.9(3) . . ?
C45 O00U Cu3 123.4(3) . 3_666 ?
Cu7 O00V Cu3 98.30(12) . . ?
P00G O00V Cu3 131.66(16) 3_666 . ?
P00G O00V Cu7 127.87(17) 3_666 . ?
Cu5 O00W Cu1 99.68(13) . . ?
P00H O00W Cu1 130.53(17) . . ?
P00H O00W Cu5 127.98(17) . . ?
Cu1 O00Y Cu8 108.19(13) . . ?
C51 O00Y Cu1 123.6(3) . . ?
C51 O00Y Cu8 123.9(3) . . ?
P00G O010 Cu8 136.58(19) . . ?
Cu1 O011 Cu5 97.92(13) . . ?
P00J O011 Cu1 129.68(17) . . ?
P00J O011 Cu5 131.18(18) . . ?
P00H O014 Cu8 137.77(19) . . ?
P00J O015 Cu2 134.5(2) . . ?
P00J O016 Cu6 135.6(2) . . ?
Cu3 O60 Cu8 108.65(14) 3_666 . ?
C59 O60 Cu3 125.1(3) . 3_666 ?
C59 O60 Cu8 125.8(3) . . ?
Cu3 O61 Cu7 98.24(13) . . ?
P00E O61 Cu3 133.12(18) . . ?
P00E O61 Cu7 127.16(18) . . ?
P00E O62 Cu2 134.72(19) 3_666 . ?
P00E O63 Cu4 133.13(19) . . ?
P00H O64 Cu4 135.8(2) . . ?
P00G O65 Cu6 134.53(19) . 3_666 ?
C74 C1 P00J 120.1(7) . . ?
C74 C1 C9 108.7(11) . . ?
C9 C1 P00J 115.1(9) . . ?
O00O C01B C01E 121.8(4) . . ?
O00O C01B C018 121.6(4) . . ?
C018 C01B C01E 116.6(4) . . ?
C01B C01E S009 120.2(3) . . ?
C01T C01E S009 118.2(3) . . ?
C01T C01E C01B 121.4(4) . . ?
C01I C01F S00B 119.5(3) . . ?
C01M C01F S00B 118.8(3) . . ?
C01M C01F C01I 121.7(4) . . ?
O00N C01I C01F 122.2(4) . . ?
O00N C01I C01L 121.0(4) . . ?
C01F C01I C01L 116.8(3) . . ?
C01I C01L S00C 120.5(3) . . ?
C01O C01L S00C 118.6(3) . . ?
C01O C01L C01I 120.7(4) . . ?
C01F C01M H01M 119.3 . . ?
C01F C01M C01Y 121.5(4) . . ?
C01Y C01M H01M 119.3 . . ?
C01L C01O H01O 118.9 . . ?
C01Y C01O C01L 122.1(4) . . ?
C01Y C01O H01O 118.9 . . ?
C018 C01S H01S 119.1 . . ?
C018 C01S C020 121.8(4) . . ?
C020 C01S H01S 119.1 . . ?
C01E C01T H01T 119.2 . . ?
C020 C01T C01E 121.6(4) . . ?
C020 C01T H01T 119.2 . . ?
C02R C01W S00K 119.5(4) . . ?
C02R C01W C59 121.0(4) . . ?
C59 C01W S00K 119.5(3) . . ?
C01M C01Y C100 119.8(4) . . ?
C01O C01Y C01M 117.2(4) . . ?
C01O C01Y C100 123.0(4) . . ?
C6 C74 C1 122.0(8) . . ?
C6 C74 C2 132.3(9) . . ?
C61 C100 C01Y 111.6(5) . . ?
C61 C100 C75 104.6(8) . . ?
C97 C100 C01Y 110.5(5) . . ?
C97 C100 C61 109.4(7) . . ?
C97 C100 C75 111.5(7) . . ?
C75 C100 C01Y 109.1(5) . . ?
C01W C02R H02R 118.6 . . ?
C01W C02R C56 122.9(5) . . ?
C56 C02R H02R 118.6 . . ?
C74 C6 H6A 127.2 . . ?
C74 C6 H6B 124.8 . . ?
C74 C6 C5 105.7(11) . . ?
C74 C6 C7 110.4(11) . . ?
C5 C6 H6A 127.2 . . ?
C7 C6 H6B 124.8 . . ?
C6 C5 H5 113.0 . . ?
C4 C5 C6 134.0(15) . . ?
C4 C5 H5 113.0 . . ?
C4 C3 H3 114.0 . . ?
C4 C3 C2 132.1(14) . . ?
C2 C3 H3 114.0 . . ?
C5 C4 H4 127.3 . . ?
C3 C4 C5 105.3(14) . . ?
C3 C4 H4 127.3 . . ?
O00P C66 C79 121.2(4) . . ?
O00P C66 C82 122.2(4) . . ?
C82 C66 C79 116.6(4) . . ?
C62 C71 S00I 119.0(4) . . ?
C62 C71 C13 120.9(4) . . ?
C13 C71 S00I 119.9(3) . . ?
C71 C62 H62 118.9 . . ?
C10 C62 C71 122.2(5) . . ?
C10 C62 H62 118.9 . . ?
C62 C10 C031 123.3(5) . . ?
C12 C10 C62 116.4(4) . . ?
C12 C10 C031 120.2(5) . . ?
C12 C11 S00F 118.9(3) . . ?
C12 C11 C13 120.6(4) . . ?
C13 C11 S00F 120.3(3) . . ?
C10 C12 H12 118.4 . . ?
C11 C12 C10 123.2(5) . . ?
C11 C12 H12 118.4 . . ?
O00T C13 C71 121.8(4) . . ?
O00T C13 C11 121.5(4) . . ?
C71 C13 C11 116.7(4) . . ?
O00Q C14 C15 121.5(4) . . ?
O00Q C14 C19 121.9(4) . . ?
C19 C14 C15 116.5(4) . . ?
C14 C15 S009 120.0(3) . . ?
C16 C15 S009 119.0(3) . . ?
C16 C15 C14 121.0(4) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.9(4) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C92 122.1(4) . . ?
C18 C17 C16 116.0(4) . . ?
C18 C17 C92 121.8(4) . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.5(4) . . ?
C19 C18 H18 118.7 . . ?
C01B C018 S00B 119.7(3) . . ?
C01S C018 S00B 119.1(3) . . ?
C01S C018 C01B 121.2(4) . . ?
C14 C19 S00A 119.6(3) . . ?
C14 C19 C18 121.1(4) . . ?
C18 C19 S00A 119.3(3) . . ?
C01S C020 C89 121.8(5) . . ?
C01T C020 C01S 117.2(4) . . ?
C01T C020 C89 121.0(5) . . ?
C21 C20 P00G 122.6(4) . . ?
C21 C20 C95 118.5(5) . . ?
C95 C20 P00G 118.8(4) . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.1(6) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.3(6) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 119.2 . . ?
C94 C23 C22 121.6(6) . . ?
C94 C23 H23 119.2 . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C29 121.5(7) . . ?
C29 C24 H24 119.2 . . ?
C24 C25 P00H 119.8(4) . . ?
C24 C25 C26 116.3(5) . . ?
C26 C25 P00H 123.9(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(6) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 120.0(7) . . ?
C28 C29 H29 120.0 . . ?
C31 C30 P00E 121.6(4) . . ?
C35 C30 P00E 119.6(4) . . ?
C35 C30 C31 118.7(4) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(5) . . ?
C32 C31 H31 119.3 . . ?
C10 C031 C48 108.2(5) . . ?
C46 C031 C10 112.4(5) . . ?
C46 C031 C47 110.9(6) . . ?
C46 C031 C48 107.0(6) . . ?
C47 C031 C10 110.4(6) . . ?
C47 C031 C48 107.8(6) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(5) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.1 . . ?
C55 C033 C80 111.3(6) . . ?
C60 C033 C55 108.3(7) . . ?
C60 C033 C68 110.3(8) . . ?
C60 C033 C80 113.8(6) . . ?
C68 C033 C55 104.6(9) . . ?
C68 C033 C80 108.2(6) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.3(6) . . ?
C35 C34 H34 119.4 . . ?
C30 C35 C34 119.3(5) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C36 H36A 109.5 . . ?
C39 C36 H36B 109.5 . . ?
C39 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C37 H37A 109.5 . . ?
C39 C37 H37B 109.5 . . ?
C39 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C36 C39 C38 103.6(8) . . ?
C36 C39 C40 111.0(6) . . ?
C37 C39 C36 116.1(8) . . ?
C37 C39 C38 103.8(8) . . ?
C37 C39 C40 114.2(6) . . ?
C40 C39 C38 106.9(6) . . ?
C41 C40 C39 122.6(5) . . ?
C41 C40 C44 116.6(4) . . ?
C44 C40 C39 120.8(5) . . ?
C40 C41 H41 118.1 . . ?
C40 C41 C42 123.8(5) . . ?
C42 C41 H41 118.1 . . ?
C41 C42 S00I 119.5(4) . . ?
C41 C42 C45 120.3(4) . . ?
C45 C42 S00I 120.1(3) . . ?
C44 C43 S00D 118.1(3) . . ?
C44 C43 C45 121.3(4) . . ?
C45 C43 S00D 120.5(3) . . ?
C40 C44 H44 119.4 . . ?
C43 C44 C40 121.1(4) . . ?
C43 C44 H44 119.4 . . ?
O00U C45 C42 121.0(4) . . ?
O00U C45 C43 122.1(4) . . ?
C43 C45 C42 116.9(4) . . ?
C031 C46 H46A 109.5 . . ?
C031 C46 H46B 109.5 . . ?
C031 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C031 C47 H47A 109.5 . . ?
C031 C47 H47B 109.5 . . ?
C031 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C031 C48 H48A 109.5 . . ?
C031 C48 H48B 109.5 . . ?
C031 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49 119.3 . . ?
C53 C49 H49 119.3 . . ?
C53 C49 C50 121.5(5) . . ?
C49 C50 S00K 118.5(4) . . ?
C49 C50 C51 121.7(4) . . ?
C51 C50 S00K 119.9(3) . . ?
O00Y C51 C50 121.6(4) . . ?
O00Y C51 C52 121.6(4) . . ?
C50 C51 C52 116.8(4) . . ?
C51 C52 S00F 120.6(3) . . ?
C54 C52 S00F 118.5(3) . . ?
C54 C52 C51 120.7(4) . . ?
C49 C53 C83 119.3(5) . . ?
C54 C53 C49 116.9(4) . . ?
C54 C53 C83 123.8(5) . . ?
C52 C54 H54 118.8 . . ?
C53 C54 C52 122.5(4) . . ?
C53 C54 H54 118.8 . . ?
C033 C55 H55A 109.5 . . ?
C033 C55 H55B 109.5 . . ?
C033 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C02R C56 C72 120.9(6) . . ?
C57 C56 C02R 117.2(5) . . ?
C57 C56 C72 121.8(6) . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121.5(5) . . ?
C58 C57 H57 119.3 . . ?
C57 C58 S00D 118.3(3) . . ?
C59 C58 S00D 120.4(3) . . ?
C59 C58 C57 121.1(4) . . ?
O60 C59 C01W 121.2(4) . . ?
O60 C59 C58 122.5(4) . . ?
C58 C59 C01W 116.3(4) . . ?
C033 C60 H60A 109.5 . . ?
C033 C60 H60B 109.5 . . ?
C033 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C72 C63 H63A 109.5 . . ?
C72 C63 H63B 109.5 . . ?
C72 C63 H63C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C83 C64 H64A 109.5 . . ?
C83 C64 H64B 109.5 . . ?
C83 C64 H64C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C83 C65 H65A 109.5 . . ?
C83 C65 H65B 109.5 . . ?
C83 C65 H65C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C67 H67A 109.5 . . ?
C72 C67 H67B 109.5 . . ?
C72 C67 H67C 109.5 . . ?
C033 C68 H68A 109.5 . . ?
C033 C68 H68B 109.5 . . ?
C033 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C56 C72 C67 105.6(8) . . ?
C63 C72 C56 110.7(7) . . ?
C63 C72 C67 109.0(10) . . ?
C63 C72 C76 109.2(9) . . ?
C76 C72 C56 112.6(7) . . ?
C76 C72 C67 109.7(9) . . ?
C72 C76 H76A 109.5 . . ?
C72 C76 H76B 109.5 . . ?
C72 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C79 C78 H78 118.7 . . ?
C80 C78 H78 118.7 . . ?
C80 C78 C79 122.6(4) . . ?
C66 C79 S00A 120.1(3) . . ?
C78 C79 S00A 119.3(3) . . ?
C78 C79 C66 120.6(4) . . ?
C78 C80 C033 122.7(5) . . ?
C78 C80 C81 116.8(4) . . ?
C81 C80 C033 120.4(5) . . ?
C80 C81 H81 119.1 . . ?
C82 C81 C80 121.8(4) . . ?
C82 C81 H81 119.1 . . ?
C66 C82 S00C 120.2(3) . . ?
C81 C82 S00C 118.0(3) . . ?
C81 C82 C66 121.6(4) . . ?
C64 C83 C53 110.2(5) . . ?
C65 C83 C53 111.5(5) . . ?
C65 C83 C64 109.2(7) . . ?
C84 C83 C53 109.9(5) . . ?
C84 C83 C64 107.0(6) . . ?
C84 C83 C65 108.9(7) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C100 C61 H61A 109.5 . . ?
C100 C61 H61B 109.5 . . ?
C100 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C100 C97 H97A 109.5 . . ?
C100 C97 H97B 109.5 . . ?
C100 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C100 C75 H75A 109.5 . . ?
C100 C75 H75B 109.5 . . ?
C100 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C020 C89 C99 103.8(6) . . ?
C020 C89 C86 105.5(7) . . ?
C87 C89 C020 114.1(8) . . ?
C87 C89 C99 110.5(12) . . ?
C85 C89 C020 110.3(8) . . ?
C85 C89 C99 105.1(10) . . ?
C85 C89 C87 112.4(13) . . ?
C73 C89 C020 115.1(7) . . ?
C73 C89 C86 100.0(10) . . ?
C96 C89 C020 113.5(8) . . ?
C96 C89 C86 99.0(14) . . ?
C96 C89 C73 119.8(12) . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C90 H90A 109.5 . . ?
C92 C90 H90B 109.5 . . ?
C92 C90 H90C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
C17 C92 C93 108.9(4) . . ?
C90 C92 C17 111.2(4) . . ?
C90 C92 C93 107.6(5) . . ?
C91 C92 C17 111.0(4) . . ?
C91 C92 C90 109.1(5) . . ?
C91 C92 C93 109.0(5) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C23 C94 H94 119.8 . . ?
C23 C94 C95 120.3(6) . . ?
C95 C94 H94 119.8 . . ?
C20 C95 H95 120.0 . . ?
C94 C95 C20 119.9(6) . . ?
C94 C95 H95 120.0 . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.2(13) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 122.4 . . ?
C7 C8 C9 115.2(13) . . ?
C9 C8 H8 122.4 . . ?
C1 C9 H9 118.7 . . ?
C8 C9 C1 122.6(12) . . ?
C8 C9 H9 118.7 . . ?
C89 C99 H99A 109.5 . . ?
C89 C99 H99B 109.5 . . ?
C89 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C89 C87 H87A 109.5 . . ?
C89 C87 H87B 109.5 . . ?
C89 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C85 H85A 109.5 . . ?
C89 C85 H85B 109.5 . . ?
C89 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C89 C86 H86A 109.5 . . ?
C89 C86 H86B 109.5 . . ?
C89 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C89 C73 H73A 109.5 . . ?
C89 C73 H73B 109.5 . . ?
C89 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C89 C96 H96A 109.5 . . ?
C89 C96 H96B 109.5 . . ?
C89 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C69 N1 C70 105.1(14) . . ?
C69 N1 C77 125.7(16) . . ?
C70 N1 C77 119.0(17) . . ?
N1 C69 H69A 109.5 . . ?
N1 C69 H69B 109.5 . . ?
N1 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O1 C70 H70 123.4 . . ?
N1 C70 O1 113.2(18) . . ?
N1 C70 H70 123.4 . . ?
N1 C77 H77A 109.5 . . ?
N1 C77 H77B 109.5 . . ?
N1 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C98 N4 C88 109.1(8) . . ?
C101 N4 C98 121.3(9) . . ?
C101 N4 C88 129.6(10) . . ?
N4 C98 H98A 109.5 . . ?
N4 C98 H98B 109.5 . . ?
N4 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N4 C101 H101 117.0 . . ?
O5 C101 N4 126.0(15) . . ?
O5 C101 H101 117.0 . . ?
N4 C88 H88A 109.5 . . ?
N4 C88 H88B 109.5 . . ?
N4 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C74 C2 P00J 130.7(9) . . ?
C74 C2 C3 106.8(11) . . ?
C3 C2 P00J 122.1(11) . . ?

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
Cu1 S00F C11 C12 177.0(4) . . . . ?
Cu1 S00F C11 C13 2.8(4) . . . . ?
Cu1 S00F C52 C51 4.3(4) . . . . ?
Cu1 S00F C52 C54 -170.7(4) . . . . ?
Cu1 O00T C13 C71 -176.1(3) . . . . ?
Cu1 O00T C13 C11 4.6(6) . . . . ?
Cu1 O00Y C51 C50 167.3(3) . . . . ?
Cu1 O00Y C51 C52 -12.6(5) . . . . ?
Cu2 S00I C71 C62 -176.7(4) . . . . ?
Cu2 S00I C71 C13 -2.0(4) . . . . ?
Cu2 S00I C42 C41 165.9(4) . . . . ?
Cu2 S00I C42 C45 -10.9(4) . . . . ?
Cu2 O00T C13 C71 -6.1(6) . . . . ?
Cu2 O00T C13 C11 174.5(3) . . . . ?
Cu2 O00U C45 C42 17.1(5) . . . . ?
Cu2 O00U C45 C43 -162.7(3) . . . . ?
Cu3 S00D C43 C44 -167.4(4) 3_666 . . . ?
Cu3 S00D C43 C45 7.8(4) 3_666 . . . ?
Cu3 S00D C58 C57 180.0(4) 3_666 . . . ?
Cu3 S00D C58 C59 5.0(4) 3_666 . . . ?
Cu3 O00U C45 C42 163.0(3) 3_666 . . . ?
Cu3 O00U C45 C43 -16.9(6) 3_666 . . . ?
Cu3 O60 C59 C01W -176.2(3) 3_666 . . . ?
Cu3 O60 C59 C58 4.1(6) 3_666 . . . ?
Cu4 S00B C01F C01I 9.5(3) . . . . ?
Cu4 S00B C01F C01M -171.3(3) . . . . ?
Cu4 S00B C018 C01B 2.5(4) . . . . ?
Cu4 S00B C018 C01S -177.6(4) . . . . ?
Cu4 O00N C01I C01F -11.5(5) . . . . ?
Cu4 O00N C01I C01L 169.0(3) . . . . ?
Cu4 O00O C01B C01E -178.8(3) . . . . ?
Cu4 O00O C01B C018 0.8(5) . . . . ?
Cu5 S00C C01L C01I -4.4(3) . . . . ?
Cu5 S00C C01L C01O 169.9(3) . . . . ?
Cu5 S00C C82 C66 -2.6(3) . . . . ?
Cu5 S00C C82 C81 -177.7(4) . . . . ?
Cu5 O00N C01I C01F -164.7(3) . . . . ?
Cu5 O00N C01I C01L 15.8(5) . . . . ?
Cu5 O00P C66 C79 171.9(3) . . . . ?
Cu5 O00P C66 C82 -8.7(5) . . . . ?
Cu6 S00A C19 C14 4.2(3) . . . . ?
Cu6 S00A C19 C18 -174.9(3) . . . . ?
Cu6 S00A C79 C66 -0.8(3) . . . . ?
Cu6 S00A C79 C78 -179.8(4) . . . . ?
Cu6 O00P C66 C79 4.0(5) . . . . ?
Cu6 O00P C66 C82 -176.6(3) . . . . ?
Cu6 O00Q C14 C15 171.7(3) . . . . ?
Cu6 O00Q C14 C19 -9.5(5) . . . . ?
Cu7 S009 C01E C01B -3.4(3) . . . . ?
Cu7 S009 C01E C01T -179.3(4) . . . . ?
Cu7 S009 C15 C14 -3.8(3) . . . . ?
Cu7 S009 C15 C16 173.5(3) . . . . ?
Cu7 O00O C01B C01E -5.9(5) . . . . ?
Cu7 O00O C01B C018 173.7(3) . . . . ?
Cu7 O00Q C14 C15 11.8(5) . . . . ?
Cu7 O00Q C14 C19 -169.4(3) . . . . ?
Cu8 S00K C01W C02R -178.6(4) . . . . ?
Cu8 S00K C01W C59 -1.2(4) . . . . ?
Cu8 S00K C50 C49 170.2(4) . . . . ?
Cu8 S00K C50 C51 -8.5(4) . . . . ?
Cu8 O00Y C51 C50 13.4(5) . . . . ?
Cu8 O00Y C51 C52 -166.5(3) . . . . ?
Cu8 O60 C59 C01W -4.9(6) . . . . ?
Cu8 O60 C59 C58 175.4(3) . . . . ?
S00B C01F C01I O00N -2.0(5) . . . . ?
S00B C01F C01I C01L 177.5(3) . . . . ?
S00B C01F C01M C01Y -178.7(3) . . . . ?
S00C C01L C01O C01Y -174.1(4) . . . . ?
S00D C43 C44 C40 174.9(4) . . . . ?
S00D C43 C45 O00U 2.4(6) . . . . ?
S00D C43 C45 C42 -177.5(3) . . . . ?
S00D C58 C59 O60 -6.8(6) . . . . ?
S00D C58 C59 C01W 173.4(3) . . . . ?
S00F C11 C12 C10 -176.2(4) . . . . ?
S00F C11 C13 O00T -5.0(6) . . . . ?
S00F C11 C13 C71 175.6(3) . . . . ?
S00F C52 C54 C53 176.3(4) . . . . ?
S00I C71 C62 C10 175.2(4) . . . . ?
S00I C71 C13 O00T 5.2(6) . . . . ?
S00I C71 C13 C11 -175.4(3) . . . . ?
S00I C42 C45 O00U -0.2(6) . . . . ?
S00I C42 C45 C43 179.7(3) . . . . ?
S00K C01W C02R C56 178.0(5) . . . . ?
S00K C01W C59 O60 3.7(6) . . . . ?
S00K C01W C59 C58 -176.6(3) . . . . ?
S00K C50 C51 O00Y 0.0(6) . . . . ?
S00K C50 C51 C52 179.9(3) . . . . ?
S009 C01E C01T C020 177.0(4) . . . . ?
S009 C15 C16 C17 -178.3(3) . . . . ?
P00E C30 C31 C32 -177.5(4) . . . . ?
P00E C30 C35 C34 177.0(5) . . . . ?
P00G C20 C21 C22 179.7(5) . . . . ?
P00G C20 C95 C94 179.5(4) . . . . ?
P00H C25 C26 C27 -176.3(4) . . . . ?
P00J C1 C74 C6 178.6(8) . . . . ?
P00J C1 C74 C2 51.9(18) . . . . ?
P00J C1 C9 C8 168.0(11) . . . . ?
O00N C01I C01L S00C -5.0(5) . . . . ?
O00N C01I C01L C01O -179.1(4) . . . . ?
O00O C01B C01E S009 6.4(6) . . . . ?
O00O C01B C01E C01T -177.9(4) . . . . ?
O00O C01B C018 S00B -2.6(6) . . . . ?
O00O C01B C018 C01S 177.5(4) . . . . ?
O00P C66 C79 S00A -1.4(5) . . . . ?
O00P C66 C79 C78 177.5(4) . . . . ?
O00P C66 C82 S00C 7.2(6) . . . . ?
O00P C66 C82 C81 -177.9(4) . . . . ?
O00Q C14 C15 S009 -3.2(5) . . . . ?
O00Q C14 C15 C16 179.5(4) . . . . ?
O00Q C14 C19 S00A 1.4(5) . . . . ?
O00Q C14 C19 C18 -179.5(4) . . . . ?
O00V P00G O010 Cu8 -6.4(4) 3_666 . . . ?
O00V P00G O65 Cu6 35.4(3) 3_666 . . 3_666 ?
O00V P00G C20 C21 34.6(4) 3_666 . . . ?
O00V P00G C20 C95 -143.5(4) 3_666 . . . ?
O00W P00H O014 Cu8 11.9(4) . . . . ?
O00W P00H O64 Cu4 -31.6(3) . . . . ?
O00W P00H C25 C24 164.9(4) . . . . ?
O00W P00H C25 C26 -17.0(4) . . . . ?
O00Y C51 C52 S00F 3.2(6) . . . . ?
O00Y C51 C52 C54 178.1(4) . . . . ?
O010 P00G O65 Cu6 160.1(3) . . . 3_666 ?
O010 P00G C20 C21 -85.7(4) . . . . ?
O010 P00G C20 C95 96.2(4) . . . . ?
O011 P00J O015 Cu2 -27.2(4) . . . . ?
O011 P00J O016 Cu6 20.6(4) . . . . ?
O011 P00J C1 C74 3.8(10) . . . . ?
O011 P00J C1 C9 -129.1(9) . . . . ?
O011 P00J C2 C74 -35.7(14) . . . . ?
O011 P00J C2 C3 152.1(12) . . . . ?
O014 P00H O00W Cu1 -12.5(3) . . . . ?
O014 P00H O00W Cu5 148.9(2) . . . . ?
O014 P00H O64 Cu4 -155.9(3) . . . . ?
O014 P00H C25 C24 -75.2(4) . . . . ?
O014 P00H C25 C26 102.8(4) . . . . ?
O015 P00J O011 Cu1 21.5(3) . . . . ?
O015 P00J O011 Cu5 -143.0(3) . . . . ?
O015 P00J O016 Cu6 144.8(3) . . . . ?
O015 P00J C1 C74 -120.4(8) . . . . ?
O015 P00J C1 C9 106.7(9) . . . . ?
O015 P00J C2 C74 -151.7(12) . . . . ?
O015 P00J C2 C3 36.0(13) . . . . ?
O016 P00J O011 Cu1 144.6(3) . . . . ?
O016 P00J O011 Cu5 -19.9(3) . . . . ?
O016 P00J O015 Cu2 -150.8(3) . . . . ?
O016 P00J C1 C74 122.2(8) . . . . ?
O016 P00J C1 C9 -10.6(10) . . . . ?
O016 P00J C2 C74 87.7(12) . . . . ?
O016 P00J C2 C3 -84.5(13) . . . . ?
O61 P00E O63 Cu4 38.1(3) . . . . ?
O61 P00E C30 C31 20.6(5) . . . . ?
O61 P00E C30 C35 -154.4(4) . . . . ?
O62 P00E O61 Cu3 8.4(3) 3_666 . . . ?
O62 P00E O61 Cu7 -154.6(2) 3_666 . . . ?
O62 P00E O63 Cu4 163.3(2) 3_666 . . . ?
O62 P00E C30 C31 -99.5(4) 3_666 . . . ?
O62 P00E C30 C35 85.6(4) 3_666 . . . ?
O63 P00E O61 Cu3 133.3(2) . . . . ?
O63 P00E O61 Cu7 -29.7(3) . . . . ?
O63 P00E C30 C31 140.0(4) . . . . ?
O63 P00E C30 C35 -35.0(5) . . . . ?
O64 P00H O00W Cu1 -136.7(2) . . . . ?
O64 P00H O00W Cu5 24.7(3) . . . . ?
O64 P00H O014 Cu8 136.1(3) . . . . ?
O64 P00H C25 C24 45.8(4) . . . . ?
O64 P00H C25 C26 -136.2(4) . . . . ?
O65 P00G O010 Cu8 -131.4(3) . . . . ?
O65 P00G C20 C21 153.9(4) . . . . ?
O65 P00G C20 C95 -24.2(4) . . . . ?
C1 P00J O011 Cu1 -101.7(5) . . . . ?
C1 P00J O011 Cu5 93.7(5) . . . . ?
C1 P00J O015 Cu2 96.1(5) . . . . ?
C1 P00J O016 Cu6 -97.5(5) . . . . ?
C1 P00J C2 C74 82(2) . . . . ?
C1 P00J C2 C3 -90(2) . . . . ?
C1 C74 C6 C5 -43.8(15) . . . . ?
C1 C74 C6 C7 46.5(15) . . . . ?
C1 C74 C2 P00J -95(3) . . . . ?
C1 C74 C2 C3 78.5(18) . . . . ?
C01B C01E C01T C020 1.2(7) . . . . ?
C01E S009 C15 C14 88.0(3) . . . . ?
C01E S009 C15 C16 -94.6(4) . . . . ?
C01E C01B C018 S00B 177.0(3) . . . . ?
C01E C01B C018 C01S -2.9(6) . . . . ?
C01E C01T C020 C01S -4.5(8) . . . . ?
C01E C01T C020 C89 178.2(5) . . . . ?
C01F S00B C018 C01B 95.7(4) . . . . ?
C01F S00B C018 C01S -84.4(4) . . . . ?
C01F C01I C01L S00C 175.5(3) . . . . ?
C01F C01I C01L C01O 1.3(6) . . . . ?
C01F C01M C01Y C01O 1.0(7) . . . . ?
C01F C01M C01Y C100 -178.4(4) . . . . ?
C01I C01F C01M C01Y 0.5(7) . . . . ?
C01I C01L C01O C01Y 0.2(7) . . . . ?
C01L S00C C82 C66 -94.7(4) . . . . ?
C01L S00C C82 C81 90.2(4) . . . . ?
C01L C01O C01Y C01M -1.4(7) . . . . ?
C01L C01O C01Y C100 178.0(4) . . . . ?
C01M C01F C01I O00N 178.8(4) . . . . ?
C01M C01F C01I C01L -1.7(6) . . . . ?
C01M C01Y C100 C61 176.3(7) . . . . ?
C01M C01Y C100 C97 54.3(7) . . . . ?
C01M C01Y C100 C75 -68.5(8) . . . . ?
C01O C01Y C100 C61 -3.1(9) . . . . ?
C01O C01Y C100 C97 -125.1(6) . . . . ?
C01O C01Y C100 C75 112.0(7) . . . . ?
C01S C020 C89 C99 -62.2(8) . . . . ?
C01S C020 C89 C87 177.4(12) . . . . ?
C01S C020 C89 C85 49.9(12) . . . . ?
C01S C020 C89 C86 120.6(8) . . . . ?
C01S C020 C89 C73 11.3(13) . . . . ?
C01S C020 C89 C96 -132.1(14) . . . . ?
C01T C020 C89 C99 115.0(8) . . . . ?
C01T C020 C89 C87 -5.4(14) . . . . ?
C01T C020 C89 C85 -132.9(11) . . . . ?
C01T C020 C89 C86 -62.2(9) . . . . ?
C01T C020 C89 C73 -171.5(11) . . . . ?
C01T C020 C89 C96 45.1(16) . . . . ?
C01W S00K C50 C49 -95.7(4) . . . . ?
C01W S00K C50 C51 85.6(4) . . . . ?
C01W C02R C56 C57 -1.5(10) . . . . ?
C01W C02R C56 C72 -178.6(7) . . . . ?
C74 C1 C9 C8 30.0(17) . . . . ?
C74 C6 C5 C4 16(3) . . . . ?
C74 C6 C7 C8 -31(2) . . . . ?
C02R C01W C59 O60 -179.0(5) . . . . ?
C02R C01W C59 C58 0.8(7) . . . . ?
C02R C56 C57 C58 0.8(9) . . . . ?
C02R C56 C72 C63 -41.1(13) . . . . ?
C02R C56 C72 C67 76.7(10) . . . . ?
C02R C56 C72 C76 -163.7(8) . . . . ?
C6 C74 C2 P00J -161.3(10) . . . . ?
C6 C74 C2 C3 11.8(18) . . . . ?
C6 C5 C4 C3 -2(3) . . . . ?
C6 C7 C8 C9 19(2) . . . . ?
C5 C6 C7 C8 74.1(18) . . . . ?
C4 C3 C2 P00J -177.0(15) . . . . ?
C4 C3 C2 C74 9(2) . . . . ?
C71 S00I C42 C41 -101.3(4) . . . . ?
C71 S00I C42 C45 82.0(4) . . . . ?
C71 C62 C10 C12 -1.0(8) . . . . ?
C71 C62 C10 C031 -178.6(5) . . . . ?
C62 C71 C13 O00T 179.7(4) . . . . ?
C62 C71 C13 C11 -0.9(7) . . . . ?
C62 C10 C12 C11 1.7(8) . . . . ?
C62 C10 C031 C46 0.0(9) . . . . ?
C62 C10 C031 C47 -124.3(7) . . . . ?
C62 C10 C031 C48 117.9(7) . . . . ?
C11 S00F C52 C51 -87.8(4) . . . . ?
C11 S00F C52 C54 97.2(4) . . . . ?
C12 C10 C031 C46 -177.5(6) . . . . ?
C12 C10 C031 C47 58.2(8) . . . . ?
C12 C10 C031 C48 -59.6(8) . . . . ?
C12 C11 C13 O00T -179.1(4) . . . . ?
C12 C11 C13 C71 1.5(6) . . . . ?
C13 C71 C62 C10 0.6(8) . . . . ?
C13 C11 C12 C10 -2.1(8) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C15 S009 C01E C01B -96.4(4) . . . . ?
C15 S009 C01E C01T 87.8(4) . . . . ?
C15 C14 C19 S00A -179.7(3) . . . . ?
C15 C14 C19 C18 -0.6(6) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C15 C16 C17 C92 177.6(4) . . . . ?
C16 C17 C18 C19 -1.3(6) . . . . ?
C16 C17 C92 C90 30.1(7) . . . . ?
C16 C17 C92 C91 151.8(5) . . . . ?
C16 C17 C92 C93 -88.3(6) . . . . ?
C17 C18 C19 S00A -179.9(3) . . . . ?
C17 C18 C19 C14 1.0(6) . . . . ?
C18 C17 C92 C90 -153.9(5) . . . . ?
C18 C17 C92 C91 -32.2(7) . . . . ?
C18 C17 C92 C93 87.8(6) . . . . ?
C018 S00B C01F C01I -84.3(3) . . . . ?
C018 S00B C01F C01M 95.0(4) . . . . ?
C018 C01B C01E S009 -173.2(3) . . . . ?
C018 C01B C01E C01T 2.5(6) . . . . ?
C018 C01S C020 C01T 4.1(8) . . . . ?
C018 C01S C020 C89 -178.6(5) . . . . ?
C19 S00A C79 C66 93.0(4) . . . . ?
C19 S00A C79 C78 -86.0(4) . . . . ?
C19 C14 C15 S009 177.9(3) . . . . ?
C19 C14 C15 C16 0.6(6) . . . . ?
C020 C01S C018 S00B 179.7(4) . . . . ?
C020 C01S C018 C01B -0.4(7) . . . . ?
C20 P00G O010 Cu8 110.8(3) . . . . ?
C20 P00G O65 Cu6 -80.0(3) . . . 3_666 ?
C20 C21 C22 C23 3.2(9) . . . . ?
C21 C20 C95 C94 1.3(7) . . . . ?
C21 C22 C23 C94 -3.5(9) . . . . ?
C22 C23 C94 C95 2.8(9) . . . . ?
C23 C94 C95 C20 -1.6(8) . . . . ?
C24 C25 C26 C27 1.8(7) . . . . ?
C25 P00H O00W Cu1 106.1(2) . . . . ?
C25 P00H O00W Cu5 -92.5(2) . . . . ?
C25 P00H O014 Cu8 -104.8(3) . . . . ?
C25 P00H O64 Cu4 84.4(3) . . . . ?
C25 C24 C29 C28 2.5(10) . . . . ?
C25 C26 C27 C28 -0.4(9) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
C27 C28 C29 C24 -1.0(11) . . . . ?
C29 C24 C25 P00H 175.4(5) . . . . ?
C29 C24 C25 C26 -2.8(8) . . . . ?
C30 P00E O61 Cu3 -110.5(3) . . . . ?
C30 P00E O61 Cu7 86.5(3) . . . . ?
C30 P00E O63 Cu4 -77.1(3) . . . . ?
C30 C31 C32 C33 1.9(9) . . . . ?
C31 C30 C35 C34 1.8(8) . . . . ?
C31 C32 C33 C34 -0.7(10) . . . . ?
C031 C10 C12 C11 179.4(5) . . . . ?
C32 C33 C34 C35 0.1(11) . . . . ?
C33 C34 C35 C30 -0.7(10) . . . . ?
C033 C80 C81 C82 -178.6(5) . . . . ?
C35 C30 C31 C32 -2.4(8) . . . . ?
C36 C39 C40 C41 38.9(10) . . . . ?
C36 C39 C40 C44 -143.1(8) . . . . ?
C37 C39 C40 C41 172.4(8) . . . . ?
C37 C39 C40 C44 -9.6(11) . . . . ?
C38 C39 C40 C41 -73.4(8) . . . . ?
C38 C39 C40 C44 104.6(7) . . . . ?
C39 C40 C41 C42 176.2(6) . . . . ?
C39 C40 C44 C43 -175.7(6) . . . . ?
C40 C41 C42 S00I -177.6(4) . . . . ?
C40 C41 C42 C45 -0.8(8) . . . . ?
C41 C40 C44 C43 2.4(8) . . . . ?
C41 C42 C45 O00U -176.9(4) . . . . ?
C41 C42 C45 C43 3.0(6) . . . . ?
C42 S00I C71 C62 90.5(4) . . . . ?
C42 S00I C71 C13 -94.9(4) . . . . ?
C43 S00D C58 C57 -88.6(4) . . . . ?
C43 S00D C58 C59 96.5(4) . . . . ?
C44 C40 C41 C42 -1.9(8) . . . . ?
C44 C43 C45 O00U 177.4(4) . . . . ?
C44 C43 C45 C42 -2.5(6) . . . . ?
C45 C43 C44 C40 -0.2(7) . . . . ?
C49 C50 C51 O00Y -178.7(4) . . . . ?
C49 C50 C51 C52 1.2(7) . . . . ?
C49 C53 C54 C52 0.0(8) . . . . ?
C49 C53 C83 C64 -55.8(8) . . . . ?
C49 C53 C83 C65 -177.2(7) . . . . ?
C49 C53 C83 C84 61.9(8) . . . . ?
C50 S00K C01W C02R 88.2(4) . . . . ?
C50 S00K C01W C59 -94.5(4) . . . . ?
C50 C49 C53 C54 -0.5(8) . . . . ?
C50 C49 C53 C83 178.5(5) . . . . ?
C50 C51 C52 S00F -176.7(3) . . . . ?
C50 C51 C52 C54 -1.8(6) . . . . ?
C51 C52 C54 C53 1.2(7) . . . . ?
C52 S00F C11 C12 -91.0(4) . . . . ?
C52 S00F C11 C13 94.8(4) . . . . ?
C53 C49 C50 S00K -178.8(4) . . . . ?
C53 C49 C50 C51 -0.1(8) . . . . ?
C54 C53 C83 C64 123.1(7) . . . . ?
C54 C53 C83 C65 1.7(10) . . . . ?
C54 C53 C83 C84 -119.2(7) . . . . ?
C55 C033 C80 C78 140.5(8) . . . . ?
C55 C033 C80 C81 -42.5(10) . . . . ?
C56 C57 C58 S00D -174.3(5) . . . . ?
C56 C57 C58 C59 0.6(8) . . . . ?
C57 C56 C72 C63 141.9(9) . . . . ?
C57 C56 C72 C67 -100.3(10) . . . . ?
C57 C56 C72 C76 19.3(12) . . . . ?
C57 C58 C59 O60 178.4(4) . . . . ?
C57 C58 C59 C01W -1.4(7) . . . . ?
C58 S00D C43 C44 101.5(4) . . . . ?
C58 S00D C43 C45 -83.3(4) . . . . ?
C59 C01W C02R C56 0.7(9) . . . . ?
C60 C033 C80 C78 17.9(10) . . . . ?
C60 C033 C80 C81 -165.1(7) . . . . ?
C68 C033 C80 C78 -105.1(9) . . . . ?
C68 C033 C80 C81 71.9(9) . . . . ?
C72 C56 C57 C58 178.0(7) . . . . ?
C78 C80 C81 C82 -1.4(8) . . . . ?
C79 S00A C19 C14 -89.0(3) . . . . ?
C79 S00A C19 C18 91.9(4) . . . . ?
C79 C66 C82 S00C -173.3(3) . . . . ?
C79 C66 C82 C81 1.5(6) . . . . ?
C79 C78 C80 C033 178.1(6) . . . . ?
C79 C78 C80 C81 1.0(8) . . . . ?
C80 C78 C79 S00A 179.6(4) . . . . ?
C80 C78 C79 C66 0.7(7) . . . . ?
C80 C81 C82 S00C 175.1(4) . . . . ?
C80 C81 C82 C66 0.1(7) . . . . ?
C82 S00C C01L C01I 87.2(4) . . . . ?
C82 S00C C01L C01O -98.5(4) . . . . ?
C82 C66 C79 S00A 179.1(3) . . . . ?
C82 C66 C79 C78 -1.9(6) . . . . ?
C83 C53 C54 C52 -179.0(5) . . . . ?
C92 C17 C18 C19 -177.6(4) . . . . ?
C95 C20 C21 C22 -2.2(8) . . . . ?
C7 C6 C5 C4 -93(2) . . . . ?
C7 C8 C9 C1 -19(2) . . . . ?
C9 C1 C74 C6 -45.9(14) . . . . ?
C9 C1 C74 C2 -173(3) . . . . ?
C69 N1 C70 O1 138.1(16) . . . . ?
C77 N1 C70 O1 -9(3) . . . . ?
C98 N4 C101 O5 178.4(14) . . . . ?
C88 N4 C101 O5 -1(3) . . . . ?
C2 P00J O011 Cu1 -86.8(6) . . . . ?
C2 P00J O011 Cu5 108.7(6) . . . . ?
C2 P00J O015 Cu2 82.4(6) . . . . ?
C2 P00J O016 Cu6 -99.0(6) . . . . ?
C2 P00J C1 C74 -63(2) . . . . ?
C2 P00J C1 C9 164(3) . . . . ?
C2 C74 C6 C5 -21.7(18) . . . . ?
C2 C74 C6 C7 68.6(17) . . . . ?
C2 C3 C4 C5 -13(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 104 electrons were found in a volume of 1588Å³ in 2 voids per unit cell. This is consistent with the presence of 1[C3H7ON] per Formula Unit which account for 80 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 731.5 44.4 '1 C3H7ON'
2 0.500 0.500 0.500 731.5 44.4 '1 C3H7ON'
3 0.021 0.325 0.912 34.2 6.0 ?
4 -0.021 0.675 0.088 34.2 8.5 ?
5 0.479 0.825 0.588 34.2 6.5 ?
6 0.521 0.175 0.412 34.2 8.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Cu12L3-Sa
_database_code_depnum_ccdc_archive 'CCDC 2225574'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-03-13 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C172 H175 Cu12 O40 P8 S12, 3.5[C3H7O], 1[C3H7O], 2[C3H7O], 1[C3H7O], 0.5[], 1[], 0.5[]'
_chemical_formula_sum            'C212.50 H269.50 Cu12 O53.50 P8 S12'
_chemical_formula_weight         5074.73
_chemical_melting_point          ?
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.44160(10)
_cell_length_b                   64.1367(5)
_cell_length_c                   25.1780(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.1780(10)
_cell_angle_gamma                90
_cell_volume                     21134.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    68797
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      72.1110
_cell_measurement_theta_min      2.2790
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    3.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10530
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0409
_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       -16
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            260197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.269
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00 -23.64   0.38    2.89    --  -46.85 102.00 -94.00   72
  2  ω     -5.00  63.02   0.38    2.89    --   46.85-102.00 162.00  179
  3  ω   -131.00-103.64   0.38   19.95    --  -99.00-102.00 162.00   72
  4  ω   -105.00 -26.34   0.38   19.95    --  -99.00 102.00 -94.00  207
  5  ω     77.00 103.22   0.38   19.95    --   99.00-102.00 162.00   69
  6  ω     90.00 141.68   0.38   19.95    --   99.00 102.00 -94.00  136
  7  ω    -39.00  20.28   0.38    2.89    --  -46.85  37.00 150.00  156
  8  ω    -22.00  27.02   0.38    2.89    --  -46.85  19.00 -90.00  129
  9  ω   -104.00 -74.36   0.38    2.89    --  -46.85-125.00 -90.00   78
 10  ω     -9.00  26.34   0.38    2.89    --  -46.85  19.00-180.00   93
 11  ω    -82.00 -27.28   0.38    2.89    --  -46.85 125.00   0.00  144
 12  ω     17.00  61.08   0.38    2.89    --   46.85 -57.00-180.00  116
 13  ω    -24.00  15.14   0.38    2.89    --   46.85 -57.00-180.00  103
 14  ω    -26.00  42.02   0.38    2.89    --   46.85 -37.00 -90.00  179
 15  ω    -73.00 -27.78   0.38   19.95    --  -99.00  77.00 -90.00  119
 16  ω    -65.00 -29.28   0.38   19.95    --  -99.00  61.00 150.00   94
 17  ω   -112.00 -83.88   0.38   19.95    --  -99.00 125.00 -90.00   74
 18  ω    -68.00 -40.64   0.38   19.95    --  -99.00 125.00  30.00   72
 19  ω    -68.00 -40.64   0.38   19.95    --  -99.00  61.00-180.00   72
 20  ω   -112.00 -26.12   0.38   19.95    --  -99.00 125.00  60.00  226
 21  ω    -83.00 -33.98   0.38   19.95    --  -99.00  77.00 -30.00  129
 22  ω   -107.00 -40.12   0.38   19.95    --  -99.00 107.00-145.95  176
 23  ω   -158.00 -86.94   0.38   19.95    --  -99.00 -45.00  60.00  187
 24  ω   -112.00 -27.26   0.38   19.95    --  -99.00 125.00 120.00  223
 25  ω   -164.00 -83.06   0.38   19.95    --  -99.00 -61.00-120.00  213
 26  ω   -101.00 -65.66   0.38   19.95    --  -99.00  77.00  60.00   93
 27  ω   -112.00 -78.94   0.38   19.95    --  -99.00 125.00  30.00   87
 28  ω     75.00 108.82   0.38   19.95    --   99.00-125.00  30.00   89
 29  ω     70.00 103.06   0.38   19.95    --   99.00 -94.00 -60.00   87
 30  ω     27.00  79.06   0.38   19.95    --   99.00-125.00-120.00  137
 31  ω     26.00  58.30   0.38   19.95    --   99.00-125.00  30.00   85
 32  ω     27.00  52.46   0.38   19.95    --   99.00 -45.00 -60.00   67
 33  ω     88.00 139.30   0.38   19.95    --   99.00  45.00   0.00  135
 34  ω     27.00  52.46   0.38   19.95    --   99.00 -45.00-120.00   67
 35  ω     35.00  65.78   0.38   19.95    --   99.00 -61.00 150.00   81
 36  ω     47.00 106.66   0.38   19.95    --   99.00 -77.00 -30.00  157
 37  ω     27.00  52.08   0.38   19.95    --   99.00 -45.00  60.00   66
 38  ω    110.00 172.70   0.38   19.95    --   99.00  30.00-120.00  165
 39  ω     79.00 111.30   0.38   19.95    --   99.00-125.00 -30.00   85
 40  ω    145.00 169.70   0.38   19.95    --   99.00  77.00   0.00   65
 41  ω     89.00 136.12   0.38   19.95    --   99.00  77.00   0.00  124
 42  ω     86.00 167.70   0.38   19.95    --   99.00  45.00 150.00  215
 43  ω     37.00 104.64   0.38   19.95    --   99.00 -77.00  30.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0705018000
_diffrn_orient_matrix_UB_12      -0.0192127000
_diffrn_orient_matrix_UB_13      0.0105168000
_diffrn_orient_matrix_UB_21      -0.0860332000
_diffrn_orient_matrix_UB_22      -0.0127088000
_diffrn_orient_matrix_UB_23      0.0159323000
_diffrn_orient_matrix_UB_31      -0.0386901000
_diffrn_orient_matrix_UB_32      -0.0067889000
_diffrn_orient_matrix_UB_33      -0.0598543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27909
_reflns_number_total             37280
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2880
_refine_ls_number_reflns         37280
_refine_ls_number_restraints     2383
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1167P)²+55.9499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2383
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C69A-C139 = C139-C17A
 1.5 with sigma of 0.02
 C169-C135 = C135-C85
 1.5 with sigma of 0.02
 C1R-C1S
 1.5 with sigma of 0.02
 C135-C171
 1.5 with sigma of 0.02
 C1T-C1R = C1R-C85A
 1.5 with sigma of 0.02
 C146-C144 = C144-C148
 1.5 with sigma of 0.02
 C155-C144
 1.5 with sigma of 0.02
 C146-C155 = C155-C148
 2.5 with sigma of 0.02
 C148-C146
 2.5 with sigma of 0.02
 C167-C21
 2.5 with sigma of 0.02
 C1I-C21A
 1.5 with sigma of 0.02
 C1G-C1I = C1I-C83A
 1.5 with sigma of 0.02
 C1S-C1T = C1T-C85A
 2.5 with sigma of 0.02
 C85A-C1S
 2.5 with sigma of 0.02
 C21-C83
 2.5 with sigma of 0.02
 C2A-C65A
 2.5 with sigma of 0.02
 C139-C176
 1.5 with sigma of 0.02
 C73A-C116
 1.5 with sigma of 0.02
 C151-C126
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C69A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C176) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(P4) \\sim Ueq, Uanis(P8) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O10) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O28) \\sim Ueq,
Uanis(O32) \\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(O25)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(O35) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C12) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C106)
\\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C103)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C143) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C159) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(O37) \\sim Ueq, Uanis(P7) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(O39) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C169) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(S9A)
\\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(C1B) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C72A)
\\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(S11A) \\sim Ueq,
Uanis(C77A) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H)
\\sim Ueq, Uanis(C1I) \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C83A) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C1J) \\sim Ueq, Uanis(Cu6A)
\\sim Ueq, Uanis(O38A) \\sim Ueq, Uanis(Cu4A) \\sim Ueq, Uanis(S5A) \\sim Ueq,
Uanis(O19A) \\sim Ueq, Uanis(P7A) \\sim Ueq, Uanis(O37A) \\sim Ueq, Uanis(O39A)
\\sim Ueq, Uanis(Cu1A) \\sim Ueq, Uanis(O33A) \\sim Ueq, Uanis(O9A) \\sim Ueq,
Uanis(P3A) \\sim Ueq, Uanis(O35A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C10A) \\sim Ueq,
Uanis(C12A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C1M)
\\sim Ueq, Uanis(C81A) \\sim Ueq, Uanis(C1L) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C1K) \\sim Ueq, Uanis(C94A) \\sim Ueq, Uanis(C1N) \\sim Ueq, Uanis(C1O)
\\sim Ueq, Uanis(C1P) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C1Q) \\sim Ueq,
Uanis(C13A) \\sim Ueq, Uanis(O20A) \\sim Ueq, Uanis(C85A) \\sim Ueq, Uanis(C1R)
\\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C1T) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C146) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C155) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C175) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C57A)
\\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C67A) \\sim Ueq, Uanis(C73A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C119, C144, C146, C148, C155
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cu1, Cu1A, Cu4, Cu4A, Cu6, Cu6A, Cu10, S5, S5A, S9, S9A, S10, S11, S11A, P3,
 P3A, P7, P7A, O2, O4, O4A, O9, O9A, O19, O19A, O20, O20A, O32, O33, O33A, O34,
 O35, O35A, O37, O37A, O38, O38A, O39, O39A, C1A, C1B, C1C, C1D, C1E, C1F, C1G,
 C1H, C1I, C1J, C1K, C1L, C1M, C1N, C1O, C1P, C1Q, C1R, C1S, C1T, C4, C4A, C5,
 C5A, C6, C6A, C8, C8A, C9, C9A, C10, C10A, C12, C12A, C13, C13A, C14, C14A,
 C15, C15A, C17, C19, C19A, C21, C21A, C24, C27, C27A, C33, C37, C37A, C38, C41,
  C41A, C54, C68, C69, C70, C71, C72, C72A, C77, C77A, C81, C81A, C83, C83A,
 C85, C85A, C86, C90, C92, C94, C94A, C99, C100, C101, C103, C105, C106, C109,
 C110, C111, C112, C114, C118, C121, C129, C130, C131, C132, C135, C136, C139,
 C141, C143, C147, C153, C159, C161, C163, C165, C167, C169, C171, C173
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cu1A)=Sof(Cu4A)=Sof(Cu6A)=Sof(S5A)=Sof(S9A)=Sof(S11A)=Sof(P3A)=Sof(P7A)=
 Sof(O4A)=Sof(O9A)=Sof(O19A)=Sof(O20A)=Sof(O33A)=Sof(O35A)=Sof(O37A)=Sof(O38A)=
 Sof(O39A)=Sof(C1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(C1D)=
 Sof(C1E)=Sof(H1E)=Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=
 Sof(C1H)=Sof(C1I)=Sof(C1J)=Sof(C1N)=Sof(C1O)=Sof(C1P)=Sof(H1P)=Sof(C1Q)=
 Sof(H1Q)=Sof(C1R)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C1T)=Sof(H1TA)=
 Sof(H1TB)=Sof(H1TC)=Sof(C4A)=Sof(C6A)=Sof(H6A)=Sof(C8A)=Sof(H8A)=Sof(C10A)=
 Sof(H10A)=Sof(C12A)=Sof(H12A)=Sof(C14A)=Sof(H14A)=Sof(C5A)=Sof(C1M)=Sof(H1M)=
 Sof(C81A)=Sof(H81A)=Sof(C1L)=Sof(H1L)=Sof(C41A)=Sof(H41A)=Sof(C1K)=Sof(H1K)=
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C13A)=Sof(C15A)=Sof(C19A)=Sof(C21A)=
 Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C27A)=Sof(C37A)=Sof(H37A)=Sof(C72A)=
 Sof(C77A)=Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C85A)=Sof(H85D)=
 Sof(H85E)=Sof(H85F)=Sof(C94A)=Sof(H94A)=Sof(C173)=Sof(H17J)=Sof(H17K)=
 Sof(H17L)=1-FVAR(1)
 Sof(Cu1)=Sof(Cu4)=Sof(Cu6)=Sof(S5)=Sof(S9)=Sof(S11)=Sof(P3)=Sof(P7)=Sof(O4)=
 Sof(O9)=Sof(O19)=Sof(O20)=Sof(O33)=Sof(O35)=Sof(O37)=Sof(O38)=Sof(O39)=Sof(C4)=
 Sof(C6)=Sof(H6)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10)=Sof(C12)=Sof(H12)=Sof(C14)=
 Sof(H14)=Sof(C5)=Sof(C161)=Sof(H161)=Sof(C81)=Sof(H81)=Sof(C163)=Sof(H163)=
 Sof(C41)=Sof(H41)=Sof(C165)=Sof(H165)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C13)=Sof(C15)=Sof(C19)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C27)=
 Sof(C37)=Sof(H37)=Sof(C72)=Sof(C77)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C94)=Sof(H94)=Sof(C103)=Sof(C105)=
 Sof(H105)=Sof(C109)=Sof(H109)=Sof(C111)=Sof(C112)=Sof(H112)=Sof(C118)=
 Sof(C121)=Sof(C129)=Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C132)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C135)=Sof(C136)=Sof(C141)=Sof(H141)=
 Sof(C153)=Sof(C159)=Sof(C167)=Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C169)=
 Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C171)=Sof(H17G)=Sof(H17H)=Sof(H17I)=FVAR(1)
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=
 Sof(H79F)=Sof(C174)=Sof(H17M)=Sof(H17N)=Sof(H17O)=1-FVAR(2)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C157)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(2)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(3)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(3)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C57A)=Sof(H57D)=Sof(H57E)=
 Sof(H57F)=Sof(C175)=Sof(H17P)=Sof(H17Q)=Sof(H17R)=1-FVAR(4)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C115)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(4)
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=
 Sof(H67F)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=1-FVAR(5)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(5)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=
 Sof(H69F)=Sof(C176)=Sof(H17S)=Sof(H17T)=Sof(H17U)=1-FVAR(6)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C143)=Sof(H14E)=Sof(H14F)=Sof(H14G)=FVAR(6)
6.a Riding coordinates:
 O21(H21), C17A(H17D,H17E,H17F), C35A(H35D,H35E,H35F), C69A(H69D,H69E,H69F)
6.b Aromatic/amide H refined with riding coordinates:
 C1E(H1E), C1F(H1F), C1P(H1P), C1Q(H1Q), C3(H3), C6(H6), C8(H8), C10(H10),
 C12(H12), C14(H14), C6A(H6A), C8A(H8A), C10A(H10A), C12A(H12A), C14A(H14A),
 C161(H161), C81(H81), C163(H163), C41(H41), C165(H165), C1M(H1M), C81A(H81A),
 C1L(H1L), C41A(H41A), C1K(H1K), C25(H25), C29(H29), C33(H33), C36(H36),
 C37(H37), C37A(H37A), C40(H40), C42(H42), C47(H47), C50(H50), C51(H51),
 C53(H53), C56(H56), C59(H59), C60(H60), C64(H64), C68(H68), C70(H70), C71(H71),
  C74(H74), C82(H82), C84(H84), C86(H86), C88(H88), C89(H89), C90(H90),
 C91(H91), C92(H92), C93(H93), C94(H94), C94A(H94A), C96(H96), C98(H98),
 C100(H100), C101(H101), C104(H104), C105(H105), C106(H106), C109(H109),
 C110(H110), C112(H112), C113(H113), C114(H114), C120(H120), C122(H122),
 C124(H124), C126(H126), C128(H128), C134(H134), C141(H141), C142(H142),
 C149(H149), C150(H150), C151(H151), C168(H168)
6.c Fitted hexagon refined as free rotating group:
 C4(C6,C8,C10,C12,C14), C4A(C6A,C8A,C10A,C12A,C14A), C5(C161,C81,C163,C41,
 C165), C5A(C1M,C81A,C1L,C41A,C1K)
6.d Idealised Me refined as rotating group:
 C1B(H1BA,H1BB,H1BC), C1G(H1GA,H1GB,H1GC), C1S(H1SA,H1SB,H1SC), C1T(H1TA,H1TB,
 H1TC), C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC), C7(H7A,H7B,H7C), C7A(H7AA,H7AB,
 H7AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C17(H17A,H17B,H17C), C21(H21A,
 H21B,H21C), C21A(H21D,H21E,H21F), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C),
 C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F), C57(H57A,H57B,H57C), C57A(H57D,H57E,
 H57F), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C),
 C65A(H65D,H65E,H65F), C67(H67A,H67B,H67C), C67A(H67D,H67E,H67F), C69(H69A,H69B,
 H69C), C73(H73A,H73B,H73C), C73A(H73D,H73E,H73F), C75(H75A,H75B,H75C),
 C75A(H75D,H75E,H75F), C79(H79A,H79B,H79C), C79A(H79D,H79E,H79F), C83(H83A,H83B,
 H83C), C83A(H83D,H83E,H83F), C85(H85A,H85B,H85C), C85A(H85D,H85E,H85F),
 C115(H11A,H11B,H11C), C130(H13A,H13B,H13C), C132(H13D,H13E,H13F), C138(H13G,
 H13H,H13I), C140(H14B,H14C,H14D), C143(H14E,H14F,H14G), C145(H14H,H14I,H14J),
 C146(H14K,H14L,H14M), C148(H14N,H14O,H14P), C155(H15A,H15B,H15C), C157(H15D,
 H15E,H15F), C158(H15G,H15H,H15I), C160(H16A,H16B,H16C), C164(H16D,H16E,H16F),
 C167(H16G,H16H,H16I), C169(H16J,H16K,H16L), C171(H17G,H17H,H17I), C173(H17J,
 H17K,H17L), C174(H17M,H17N,H17O), C175(H17P,H17Q,H17R), C176(H17S,H17T,H17U)
6.e Idealised tetrahedral OH refined as rotating group:
 O11(H11), O17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.2208(2) 0.60622(4) 0.41945(10) 0.0589(6) Uani 0.619(3) 1 d . . P A 1
Cu1A Cu 0.2721(4) 0.60488(7) 0.42592(17) 0.0601(10) Uani 0.381(3) 1 d . U P A 2
Cu2 Cu 0.56645(7) 0.61427(2) 0.75515(3) 0.0552(2) Uani 1 1 d . . . . .
Cu3 Cu 0.58770(7) 0.67693(2) 0.62010(3) 0.0523(2) Uani 1 1 d . . . . .
Cu4 Cu 0.56048(16) 0.62614(4) 0.42524(8) 0.0628(5) Uani 0.619(3) 1 d . . P A 1
Cu4A Cu 0.5857(2) 0.63660(6) 0.41291(11) 0.0554(8) Uani 0.381(3) 1 d . U P A 2
Cu5 Cu 0.44291(9) 0.57205(2) 0.71923(4) 0.0714(3) Uani 1 1 d . . . . .
Cu6 Cu 0.4311(2) 0.58213(3) 0.40486(6) 0.0673(6) Uani 0.619(3) 1 d . . P A 1
Cu6A Cu 0.4921(3) 0.58932(5) 0.40161(12) 0.0675(9) Uani 0.381(3) 1 d . U P A 2
Cu7 Cu 0.36350(7) 0.67478(2) 0.53954(3) 0.0520(2) Uani 1 1 d . . . . .
Cu8 Cu 0.25282(7) 0.65188(2) 0.62271(3) 0.0498(2) Uani 1 1 d . . . . .
Cu9 Cu 0.77203(9) 0.59701(2) 0.72565(4) 0.0673(3) Uani 1 1 d . . . . .
Cu10 Cu 0.35783(7) 0.65031(2) 0.43775(3) 0.0548(2) Uani 1 1 d . . . . .
Cu11 Cu 0.65383(10) 0.55068(2) 0.69207(4) 0.0808(3) Uani 1 1 d . . . . .
Cu12 Cu 0.47801(7) 0.65420(2) 0.70870(3) 0.0526(2) Uani 1 1 d . . . . .
S1 S 0.28295(13) 0.71013(2) 0.49809(6) 0.0548(4) Uani 1 1 d . . . . .
S2 S 0.37403(16) 0.55298(3) 0.79206(9) 0.0803(5) Uani 1 1 d . . . . .
S3 S 0.93077(15) 0.59519(3) 0.80468(8) 0.0741(5) Uani 1 1 d . . . . .
S4 S 0.10881(13) 0.67190(3) 0.65201(6) 0.0571(4) Uani 1 1 d . . . . .
S5 S 0.6347(2) 0.63893(7) 0.34424(14) 0.0730(9) Uani 0.619(3) 1 d . . P A 1
S5A S 0.6329(4) 0.65227(10) 0.32855(18) 0.0603(12) Uani 0.381(3) 1 d . U P A 2
S6 S 0.48665(14) 0.67531(3) 0.79681(6) 0.0588(4) Uani 1 1 d . . . . .
S7 S 0.72875(18) 0.52053(3) 0.75387(8) 0.0806(5) Uani 1 1 d . . . . .
S8 S 0.58097(14) 0.62721(3) 0.85512(6) 0.0616(4) Uani 1 1 d . . . . .
S9 S 0.0711(3) 0.60526(7) 0.33451(16) 0.0673(10) Uani 0.619(3) 1 d . . P A 1
S9A S 0.1154(5) 0.59908(9) 0.3445(2) 0.0582(13) Uani 0.381(3) 1 d . U P A 2
S10 S 0.27740(15) 0.67922(3) 0.36895(6) 0.0635(4) Uani 1 1 d . . . . .
S11 S 0.4216(3) 0.56436(5) 0.31344(12) 0.0717(9) Uani 0.619(3) 1 d . . P A 1
S11A S 0.4837(5) 0.57204(12) 0.3087(2) 0.0732(15) Uani 0.381(3) 1 d . U P A 2
S12 S 0.66101(13) 0.71358(3) 0.64396(6) 0.0601(4) Uani 1 1 d . . . . .
P1 P 0.70961(13) 0.64488(3) 0.70452(6) 0.0563(4) Uani 1 1 d . . . . .
P2 P 0.4403(3) 0.53756(4) 0.63094(9) 0.1048(9) Uani 1 1 d . . . . .
P3 P 0.2649(3) 0.56111(5) 0.45799(11) 0.0665(8) Uani 0.619(3) 1 d . U P A 1
P3A P 0.3597(10) 0.56046(16) 0.4554(6) 0.081(3) Uani 0.381(3) 1 d . U P A 2
P4 P 0.18300(14) 0.64059(3) 0.49885(6) 0.0596(4) Uani 1 1 d . U . . .
P5 P 0.8237(3) 0.56762(4) 0.63889(11) 0.1166(11) Uani 1 1 d . . . . .
P6 P 0.32484(14) 0.61582(3) 0.70385(7) 0.0613(4) Uani 1 1 d . . . . .
P7 P 0.6608(3) 0.58261(7) 0.46236(14) 0.0756(10) Uani 0.619(3) 1 d . U P A 1
P7A P 0.7217(4) 0.59995(10) 0.45602(19) 0.0741(15) Uani 0.381(3) 1 d . U P A 2
P8 P 0.57182(13) 0.66918(3) 0.49591(6) 0.0615(4) Uani 1 1 d . U . . .
O1 O 0.4505(3) 0.64450(6) 0.60444(14) 0.0481(9) Uani 1 1 d . . . . .
O2 O 0.2519(4) 0.63334(7) 0.38889(17) 0.0630(11) Uani 1 1 d . U . . .
O3 O 0.4638(3) 0.69339(6) 0.58408(15) 0.0546(10) Uani 1 1 d . . . . .
O4 O 0.3776(14) 0.5668(2) 0.4577(8) 0.075(4) Uani 0.619(3) 1 d . U P A 1
O4A O 0.4602(13) 0.5654(2) 0.4390(6) 0.091(4) Uani 0.381(3) 1 d . U P A 2
O5 O 0.5546(6) 0.53739(10) 0.6372(2) 0.103(2) Uani 1 1 d . . . . .
O6 O 0.5434(3) 0.67972(6) 0.68871(15) 0.0545(10) Uani 1 1 d . . . . .
O7 O 0.4292(3) 0.62660(7) 0.72746(17) 0.0598(10) Uani 1 1 d . . . . .
O8 O 0.3957(5) 0.55645(10) 0.6486(2) 0.0975(18) Uani 1 1 d . . . . .
O9 O 0.1992(8) 0.58039(13) 0.4543(3) 0.079(2) Uani 0.619(3) 1 d . U P A 1
O9A O 0.2955(14) 0.5793(2) 0.4685(5) 0.082(3) Uani 0.381(3) 1 d . U P A 2
O10 O 0.2740(3) 0.65429(6) 0.49212(16) 0.0547(10) Uani 1 1 d . U . . .
O11 O 0.8465(9) 0.56904(15) 0.5814(3) 0.157(4) Uani 1 1 d . . . . .
H11 H 0.793786 0.565856 0.557759 0.236 Uiso 1 1 calc R U . . .
O12 O 0.2787(4) 0.62349(7) 0.64674(18) 0.0631(11) Uani 1 1 d . . . . .
O13 O 0.6283(3) 0.67566(8) 0.55237(16) 0.0639(11) Uani 1 1 d . . . . .
O14 O 0.7059(3) 0.60484(7) 0.78523(15) 0.0592(10) Uani 1 1 d . . . . .
O15 O 0.7755(4) 0.62595(7) 0.70503(18) 0.0639(11) Uani 1 1 d . . . . .
O16 O 0.1681(4) 0.64160(8) 0.55623(16) 0.0671(12) Uani 1 1 d . . . . .
O17 O 0.5115(9) 0.57819(12) 0.5534(2) 0.157(4) Uani 1 1 d . . . . .
H17 H 0.475651 0.575892 0.522023 0.236 Uiso 1 1 calc R U . . .
O18 O 0.6831(4) 0.65464(8) 0.64788(19) 0.0707(12) Uani 1 1 d . . . . .
O19 O 0.5596(7) 0.57187(15) 0.4406(4) 0.085(2) Uani 0.619(3) 1 d . U P A 1
O19A O 0.6176(15) 0.5897(4) 0.4556(8) 0.090(4) Uani 0.381(3) 1 d . U P A 2
O20 O 0.4501(10) 0.64605(17) 0.3909(5) 0.054(3) Uani 0.619(3) 1 d . U P A 1
O20A O 0.4595(17) 0.6532(3) 0.3883(10) 0.053(4) Uani 0.381(3) 1 d . U P A 2
O21 O 0.3909(8) 0.53235(12) 0.5700(3) 0.147(3) Uani 1 1 d . . . . .
H21 H 0.332733 0.537839 0.561033 0.221 Uiso 1 1 d R U . . .
O22 O 0.5571(4) 0.55158(7) 0.74015(18) 0.0685(12) Uani 1 1 d . . . . .
O23 O 0.2698(3) 0.67884(6) 0.58708(15) 0.0532(9) Uani 1 1 d . . . . .
O24 O 0.7602(4) 0.56702(7) 0.74509(19) 0.0711(12) Uani 1 1 d . . . . .
O25 O 0.4553(3) 0.66748(7) 0.49166(15) 0.0588(10) Uani 1 1 d . U . . .
O26 O 0.3337(4) 0.59249(7) 0.7050(2) 0.0765(14) Uani 1 1 d . . . . .
O27 O 0.6111(3) 0.64025(6) 0.72470(15) 0.0551(10) Uani 1 1 d . . . . .
O28 O 0.6161(4) 0.64888(8) 0.47988(17) 0.0691(12) Uani 1 1 d . U . . .
O29 O 0.3357(3) 0.66375(6) 0.69076(14) 0.0534(10) Uani 1 1 d . . . . .
O30 O 0.5480(4) 0.60041(8) 0.66614(17) 0.0682(12) Uani 1 1 d . . . . .
O31 O 0.5134(4) 0.58918(7) 0.78286(16) 0.0607(11) Uani 1 1 d . . . . .
O32 O 0.1950(4) 0.61839(8) 0.48203(19) 0.0729(13) Uani 1 1 d . U . . .
O33 O 0.2939(8) 0.59175(15) 0.3693(4) 0.064(2) Uani 0.619(3) 1 d . U P A 1
O33A O 0.3459(12) 0.5937(3) 0.3713(6) 0.063(3) Uani 0.381(3) 1 d . U P A 2
O34 O 0.4295(4) 0.61982(8) 0.48619(17) 0.0710(13) Uani 1 1 d . U . . .
O35 O 0.2567(8) 0.54795(15) 0.5068(3) 0.088(3) Uani 0.619(3) 1 d . U P A 1
O35A O 0.3835(17) 0.5446(3) 0.5018(7) 0.117(5) Uani 0.381(3) 1 d . U P A 2
O36 O 0.7350(6) 0.55320(11) 0.6383(2) 0.103(2) Uani 1 1 d . . . . .
O37 O 0.7154(8) 0.57164(17) 0.5133(4) 0.099(3) Uani 0.619(3) 1 d . U P A 1
O37A O 0.7807(13) 0.5976(3) 0.5107(6) 0.113(5) Uani 0.381(3) 1 d . U P A 2
O38 O 0.4964(7) 0.60480(15) 0.3703(3) 0.0611(19) Uani 0.619(3) 1 d . U P A 1
O38A O 0.5275(11) 0.6139(2) 0.3617(6) 0.060(3) Uani 0.381(3) 1 d . U P A 2
O39 O 0.6500(8) 0.60574(17) 0.4689(4) 0.088(2) Uani 0.619(3) 1 d . U P A 1
O39A O 0.7101(11) 0.6211(2) 0.4342(6) 0.081(3) Uani 0.381(3) 1 d . U P A 2
O40 O 0.8083(7) 0.58919(11) 0.6592(3) 0.123(3) Uani 1 1 d . . . . .
C1 C 0.5136(6) 0.60723(11) 0.6185(3) 0.0639(17) Uani 1 1 d . . . . .
C1A C 0.206(2) 0.5731(4) 0.2162(10) 0.064(4) Uani 0.381(3) 1 d . U P A 2
C1B C 0.159(2) 0.5422(5) 0.1545(14) 0.088(7) Uani 0.381(3) 1 d . U P A 2
H1BA H 0.125041 0.535963 0.181362 0.132 Uiso 0.381(3) 1 calc R U P A 2
H1BB H 0.231335 0.538368 0.163482 0.132 Uiso 0.381(3) 1 calc R U P A 2
H1BC H 0.126707 0.536925 0.118057 0.132 Uiso 0.381(3) 1 calc R U P A 2
C1C C 0.148(2) 0.5660(4) 0.1555(9) 0.071(5) Uani 0.381(3) 1 d . U P A 2
C1D C 0.3505(18) 0.5772(3) 0.2857(8) 0.063(4) Uani 0.381(3) 1 d . U P A 2
C1E C 0.3002(17) 0.5712(3) 0.2345(8) 0.060(4) Uani 0.381(3) 1 d . U P A 2
H1E H 0.339310 0.565235 0.211318 0.073 Uiso 0.381(3) 1 calc R U P A 2
C1F C 0.569(2) 0.5928(6) 0.2326(13) 0.081(6) Uani 0.381(3) 1 d . U P A 2
H1F H 0.550908 0.580710 0.210838 0.097 Uiso 0.381(3) 1 calc R U P A 2
C1G C 0.598(3) 0.5896(6) 0.1258(13) 0.136(9) Uani 0.381(3) 1 d D U P A 2
H1GA H 0.630124 0.575918 0.126351 0.204 Uiso 0.381(3) 1 calc R U P A 2
H1GB H 0.577473 0.594654 0.088110 0.204 Uiso 0.381(3) 1 calc R U P A 2
H1GC H 0.536846 0.588421 0.140974 0.204 Uiso 0.381(3) 1 calc R U P A 2
C1H C 0.6189(18) 0.6071(4) 0.2158(10) 0.082(5) Uani 0.381(3) 1 d . U P A 2
C1I C 0.673(2) 0.6050(4) 0.1600(11) 0.105(6) Uani 0.381(3) 1 d D U P A 2
C1J C 0.555(2) 0.6111(4) 0.3126(10) 0.061(5) Uani 0.381(3) 1 d . U P A 2
C1N C 0.441(2) 0.6664(4) 0.3441(10) 0.055(5) Uani 0.381(3) 1 d . U P A 2
C1O C 0.356(2) 0.6786(4) 0.3301(13) 0.059(5) Uani 0.381(3) 1 d . U P A 2
C1P C 0.3459(17) 0.6912(4) 0.2832(9) 0.055(4) Uani 0.381(3) 1 d . U P A 2
H1P H 0.286434 0.699548 0.272242 0.066 Uiso 0.381(3) 1 calc R U P A 2
C1Q C 0.5033(19) 0.6788(4) 0.2652(9) 0.057(4) Uani 0.381(3) 1 d . U P A 2
H1Q H 0.551262 0.678360 0.242716 0.068 Uiso 0.381(3) 1 calc R U P A 2
C1R C 0.4018(15) 0.7089(3) 0.2035(7) 0.076(4) Uani 0.381(3) 1 d D U P A 2
C1S C 0.457(2) 0.7277(4) 0.2296(12) 0.108(8) Uani 0.381(3) 1 d D U P A 2
H1SA H 0.428716 0.732059 0.260435 0.162 Uiso 0.381(3) 1 calc R U P A 2
H1SB H 0.449159 0.739067 0.202854 0.162 Uiso 0.381(3) 1 calc R U P A 2
H1SC H 0.529819 0.724471 0.242665 0.162 Uiso 0.381(3) 1 calc R U P A 2
C1T C 0.450(2) 0.6997(5) 0.1600(11) 0.134(9) Uani 0.381(3) 1 d D U P A 2
H1TA H 0.524944 0.700362 0.172226 0.201 Uiso 0.381(3) 1 calc R U P A 2
H1TB H 0.428602 0.707709 0.126121 0.201 Uiso 0.381(3) 1 calc R U P A 2
H1TC H 0.428969 0.685159 0.153378 0.201 Uiso 0.381(3) 1 calc R U P A 2
C2 C -0.1677(12) 0.7220(3) 0.5256(8) 0.117(6) Uani 0.649(17) 1 d . U P B 1
H2A H -0.163708 0.711754 0.497241 0.175 Uiso 0.649(17) 1 calc R U P B 1
H2B H -0.227689 0.730896 0.513040 0.175 Uiso 0.649(17) 1 calc R U P B 1
H2C H -0.173604 0.714694 0.558944 0.175 Uiso 0.649(17) 1 calc R U P B 1
C2A C -0.145(2) 0.7321(5) 0.5747(16) 0.124(12) Uani 0.351(17) 1 d D U P B 2
H2AA H -0.199757 0.722970 0.554883 0.186 Uiso 0.351(17) 1 calc R U P B 2
H2AB H -0.174840 0.745367 0.582760 0.186 Uiso 0.351(17) 1 calc R U P B 2
H2AC H -0.110754 0.725369 0.608869 0.186 Uiso 0.351(17) 1 calc R U P B 2
C3 C 1.0186(13) 0.5698(2) 0.7036(6) 0.138(5) Uani 1 1 d . . . . .
H3 H 1.013675 0.584360 0.696138 0.165 Uiso 1 1 calc R U . . .
C4 C 0.2182(9) 0.54557(16) 0.3988(4) 0.080(3) Uani 0.619(3) 1 d G U P A 1
C6 C 0.2849(7) 0.53164(18) 0.3827(5) 0.104(4) Uani 0.619(3) 1 d G U P A 1
H6 H 0.352916 0.530275 0.403763 0.125 Uiso 0.619(3) 1 calc R U P A 1
C8 C 0.2522(9) 0.51970(18) 0.3359(5) 0.115(5) Uani 0.619(3) 1 d G U P A 1
H8 H 0.297847 0.510171 0.324980 0.138 Uiso 0.619(3) 1 calc R U P A 1
C10 C 0.1527(10) 0.52169(19) 0.3052(4) 0.114(6) Uani 0.619(3) 1 d G U P A 1
H10 H 0.130391 0.513529 0.273174 0.136 Uiso 0.619(3) 1 calc R U P A 1
C12 C 0.0860(7) 0.53563(19) 0.3212(4) 0.105(4) Uani 0.619(3) 1 d G U P A 1
H12 H 0.018002 0.536990 0.300150 0.126 Uiso 0.619(3) 1 calc R U P A 1
C14 C 0.1187(8) 0.54757(16) 0.3680(4) 0.097(4) Uani 0.619(3) 1 d G U P A 1
H14 H 0.073070 0.557094 0.378933 0.117 Uiso 0.619(3) 1 calc R U P A 1
C4A C 0.2770(14) 0.5472(3) 0.3985(6) 0.085(5) Uani 0.381(3) 1 d G U P A 2
C6A C 0.3207(11) 0.5384(3) 0.3588(7) 0.093(6) Uani 0.381(3) 1 d G U P A 2
H6A H 0.391735 0.539987 0.360861 0.112 Uiso 0.381(3) 1 calc R U P A 2
C8A C 0.2605(15) 0.5271(3) 0.3162(6) 0.101(6) Uani 0.381(3) 1 d G U P A 2
H8A H 0.290318 0.521039 0.289114 0.121 Uiso 0.381(3) 1 calc R U P A 2
C10A C 0.1565(14) 0.5247(3) 0.3132(7) 0.105(7) Uani 0.381(3) 1 d G U P A 2
H10A H 0.115376 0.517044 0.284088 0.126 Uiso 0.381(3) 1 calc R U P A 2
C12A C 0.1129(11) 0.5336(4) 0.3529(9) 0.122(7) Uani 0.381(3) 1 d G U P A 2
H12A H 0.041849 0.531996 0.350810 0.147 Uiso 0.381(3) 1 calc R U P A 2
C14A C 0.1731(15) 0.5449(3) 0.3955(8) 0.093(6) Uani 0.381(3) 1 d G U P A 2
H14A H 0.143264 0.550944 0.422558 0.112 Uiso 0.381(3) 1 calc R U P A 2
C5 C 0.7335(9) 0.57844(19) 0.4130(4) 0.091(3) Uani 0.619(3) 1 d G U P A 1
C161 C 0.8046(11) 0.59367(18) 0.4084(5) 0.136(6) Uani 0.619(3) 1 d G U P A 1
H161 H 0.811880 0.605705 0.430981 0.163 Uiso 0.619(3) 1 calc R U P A 1
C81 C 0.8652(11) 0.5913(2) 0.3709(7) 0.162(7) Uani 0.619(3) 1 d G U P A 1
H81 H 0.913770 0.601686 0.367701 0.194 Uiso 0.619(3) 1 calc R U P A 1
C163 C 0.8545(11) 0.5737(2) 0.3379(6) 0.139(6) Uani 0.619(3) 1 d G U P A 1
H163 H 0.895903 0.572034 0.312180 0.166 Uiso 0.619(3) 1 calc R U P A 1
C41 C 0.7834(11) 0.55844(19) 0.3425(5) 0.127(5) Uani 0.619(3) 1 d G U P A 1
H41 H 0.776145 0.546400 0.319937 0.153 Uiso 0.619(3) 1 calc R U P A 1
C165 C 0.7229(9) 0.56083(17) 0.3801(5) 0.118(5) Uani 0.619(3) 1 d G U P A 1
H165 H 0.674254 0.550419 0.383217 0.142 Uiso 0.619(3) 1 calc R U P A 1
C5A C 0.780(2) 0.5826(4) 0.4164(10) 0.128(7) Uani 0.381(3) 1 d G U P A 2
C1M C 0.784(2) 0.5899(3) 0.3649(11) 0.138(8) Uani 0.381(3) 1 d G U P A 2
H1M H 0.755760 0.603141 0.353056 0.165 Uiso 0.381(3) 1 calc R U P A 2
C81A C 0.827(2) 0.5777(5) 0.3306(9) 0.149(9) Uani 0.381(3) 1 d G U P A 2
H81A H 0.829705 0.582716 0.295325 0.178 Uiso 0.381(3) 1 calc R U P A 2
C1L C 0.868(2) 0.5583(4) 0.3478(12) 0.171(10) Uani 0.381(3) 1 d G U P A 2
H1L H 0.898215 0.550015 0.324405 0.205 Uiso 0.381(3) 1 calc R U P A 2
C41A C 0.865(2) 0.5510(4) 0.3994(13) 0.184(10) Uani 0.381(3) 1 d G U P A 2
H41A H 0.892780 0.537738 0.411217 0.221 Uiso 0.381(3) 1 calc R U P A 2
C1K C 0.821(2) 0.5631(5) 0.4337(10) 0.171(10) Uani 0.381(3) 1 d G U P A 2
H1K H 0.818834 0.558163 0.468949 0.205 Uiso 0.381(3) 1 calc R U P A 2
C7 C 0.629(4) 0.5017(10) 0.9627(19) 0.120(17) Uani 0.26(3) 1 d . U P C 1
H7A H 0.673092 0.512384 0.952405 0.180 Uiso 0.26(3) 1 calc R U P C 1
H7B H 0.670391 0.491652 0.987416 0.180 Uiso 0.26(3) 1 calc R U P C 1
H7C H 0.579970 0.508354 0.980964 0.180 Uiso 0.26(3) 1 calc R U P C 1
C7A C 0.6576(17) 0.4886(4) 0.9434(8) 0.140(8) Uani 0.74(3) 1 d . U P C 2
H7AA H 0.709640 0.481291 0.929023 0.210 Uiso 0.74(3) 1 calc R U P C 2
H7AB H 0.648636 0.481680 0.976675 0.210 Uiso 0.74(3) 1 calc R U P C 2
H7AC H 0.679272 0.503092 0.951915 0.210 Uiso 0.74(3) 1 calc R U P C 2
C9 C 0.165(2) 0.5747(6) 0.1108(14) 0.145(10) Uani 0.619(3) 1 d . U P A 1
H9A H 0.232076 0.567724 0.120430 0.217 Uiso 0.619(3) 1 calc R U P A 1
H9B H 0.175226 0.589815 0.113805 0.217 Uiso 0.619(3) 1 calc R U P A 1
H9C H 0.131162 0.571074 0.073282 0.217 Uiso 0.619(3) 1 calc R U P A 1
C9A C 0.204(3) 0.5761(6) 0.1153(13) 0.087(7) Uani 0.381(3) 1 d . U P A 2
H9AA H 0.157258 0.576822 0.079145 0.130 Uiso 0.381(3) 1 calc R U P A 2
H9AB H 0.263536 0.567696 0.113238 0.130 Uiso 0.381(3) 1 calc R U P A 2
H9AC H 0.225453 0.590183 0.127757 0.130 Uiso 0.381(3) 1 calc R U P A 2
C11 C 0.9094(6) 0.56853(11) 0.8170(3) 0.0708(18) Uani 1 1 d . . . . .
C13 C 0.5321(10) 0.6564(2) 0.3201(5) 0.061(3) Uani 0.619(3) 1 d . U P A 1
C13A C 0.5167(16) 0.6665(3) 0.3114(9) 0.057(4) Uani 0.381(3) 1 d . U P A 2
C15 C 0.1467(12) 0.5914(2) 0.2950(6) 0.067(3) Uani 0.619(3) 1 d . U P A 1
C15A C 0.193(2) 0.5888(4) 0.3033(10) 0.058(4) Uani 0.381(3) 1 d . U P A 2
C16 C 0.1935(5) 0.69276(9) 0.5768(2) 0.0518(14) Uani 1 1 d . . . . .
C17 C -0.054(2) 0.6926(4) 0.2168(11) 0.150(8) Uani 0.55(2) 1 d . U P D 1
H17A H -0.065765 0.699204 0.249865 0.225 Uiso 0.55(2) 1 calc R U P D 1
H17B H -0.103723 0.697811 0.184928 0.225 Uiso 0.55(2) 1 calc R U P D 1
H17C H 0.015335 0.695792 0.212967 0.225 Uiso 0.55(2) 1 calc R U P D 1
C17A C -0.031(3) 0.6784(7) 0.1772(14) 0.173(15) Uani 0.45(2) 1 d D U P D 2
H17D H 0.021533 0.669806 0.166187 0.260 Uiso 0.45(2) 1 d R U P D 2
H17E H -0.001437 0.691905 0.190367 0.260 Uiso 0.45(2) 1 d R U P D 2
H17F H -0.088207 0.680466 0.145807 0.260 Uiso 0.45(2) 1 d R U P D 2
C18 C 0.1129(5) 0.69203(10) 0.6032(2) 0.0581(15) Uani 1 1 d . . . . .
C19 C 0.5923(12) 0.6163(3) 0.3071(5) 0.062(3) Uani 0.619(3) 1 d . U P A 1
C19A C 0.6048(15) 0.6287(4) 0.2927(8) 0.066(4) Uani 0.381(3) 1 d . U P A 2
C20 C 0.5698(5) 0.69608(9) 0.7212(2) 0.0532(14) Uani 1 1 d . . . . .
C21 C 0.6095(17) 0.6100(4) 0.1358(9) 0.148(7) Uani 0.619(3) 1 d D U P A 1
H21A H 0.537258 0.612613 0.134754 0.222 Uiso 0.619(3) 1 calc R U P A 1
H21B H 0.617490 0.606488 0.099163 0.222 Uiso 0.619(3) 1 calc R U P A 1
H21C H 0.649384 0.622567 0.148734 0.222 Uiso 0.619(3) 1 calc R U P A 1
C21A C 0.638(3) 0.6248(5) 0.1287(12) 0.123(8) Uani 0.381(3) 1 d D U P A 2
H21D H 0.651545 0.623916 0.092209 0.185 Uiso 0.381(3) 1 calc R U P A 2
H21E H 0.674602 0.636744 0.148199 0.185 Uiso 0.381(3) 1 calc R U P A 2
H21F H 0.564153 0.626678 0.125469 0.185 Uiso 0.381(3) 1 calc R U P A 2
C22 C 0.4702(5) 0.71343(9) 0.5732(2) 0.0536(14) Uani 1 1 d . . . . .
C23 C 0.4802(5) 0.58938(11) 0.8277(3) 0.0634(16) Uani 1 1 d . . . . .
C24 C 0.1793(5) 0.66239(11) 0.3348(3) 0.0624(15) Uani 1 1 d . U . . .
C25 C 0.9451(10) 0.53549(16) 0.6916(5) 0.111(3) Uani 1 1 d . . . . .
H25 H 0.889426 0.526560 0.676459 0.133 Uiso 1 1 calc R U . . .
C26 C 0.1919(5) 0.70926(10) 0.5387(2) 0.0573(15) Uani 1 1 d . . . . .
C27 C 0.4577(15) 0.6834(3) 0.2568(6) 0.074(4) Uani 0.619(3) 1 d . U P A 1
C27A C 0.4203(17) 0.6918(4) 0.2521(8) 0.062(4) Uani 0.381(3) 1 d . U P A 2
C28 C 0.5082(6) 0.60533(11) 0.8675(3) 0.0658(17) Uani 1 1 d . . . . .
C29 C 0.1016(7) 0.63811(15) 0.8038(4) 0.093(3) Uani 1 1 d . . . . .
H29 H 0.054549 0.642951 0.823990 0.111 Uiso 1 1 calc R U . . .
C30 C 0.6214(5) 0.71356(10) 0.7065(2) 0.0604(16) Uani 1 1 d . . . . .
C31 C 0.0891(10) 0.72881(19) 0.8063(6) 0.135(5) Uani 1 1 d . . . . .
H31A H 0.126186 0.738177 0.786836 0.202 Uiso 1 1 calc R U . . .
H31B H 0.056917 0.736977 0.830695 0.202 Uiso 1 1 calc R U . . .
H31C H 0.036332 0.721325 0.779860 0.202 Uiso 1 1 calc R U . . .
C32 C 0.6316(6) 0.52178(11) 0.7908(3) 0.0715(19) Uani 1 1 d . . . . .
C33 C 0.0205(7) 0.63887(18) 0.2799(3) 0.091(2) Uani 1 1 d . U . . .
H33 H -0.033657 0.630364 0.260680 0.110 Uiso 1 1 calc R U . . .
C34 C 0.4709(5) 0.62726(11) 0.5905(2) 0.0575(15) Uani 1 1 d . . . . .
C35 C 0.5091(18) 0.7928(2) 0.5769(7) 0.112(7) Uani 0.731(19) 1 d . . P E 1
H35A H 0.442426 0.792717 0.586452 0.168 Uiso 0.731(19) 1 calc R U P E 1
H35B H 0.525153 0.806951 0.566922 0.168 Uiso 0.731(19) 1 calc R U P E 1
H35C H 0.561721 0.788027 0.608180 0.168 Uiso 0.731(19) 1 calc R U P E 1
C35A C 0.581(4) 0.7910(9) 0.573(3) 0.14(2) Uani 0.269(19) 1 d . . P E 2
H35D H 0.570288 0.787184 0.609353 0.206 Uiso 0.269(19) 1 d R U P E 2
H35E H 0.569718 0.805954 0.567393 0.206 Uiso 0.269(19) 1 d R U P E 2
H35F H 0.651468 0.787534 0.571713 0.206 Uiso 0.269(19) 1 d R U P E 2
C36 C 0.4015(7) 0.74482(11) 0.5239(3) 0.073(2) Uani 1 1 d . . . . .
H36 H 0.347261 0.751423 0.498741 0.088 Uiso 1 1 calc R U . . .
C37 C 0.6303(11) 0.6122(2) 0.2596(5) 0.078(3) Uani 0.619(3) 1 d . U P A 1
H37 H 0.673444 0.622122 0.248186 0.094 Uiso 0.619(3) 1 calc R U P A 1
C37A C 0.6344(16) 0.6257(4) 0.2444(9) 0.077(4) Uani 0.381(3) 1 d . U P A 2
H37A H 0.666833 0.636881 0.230181 0.092 Uiso 0.381(3) 1 calc R U P A 2
C38 C 0.0720(6) 0.65116(13) 0.4550(3) 0.0696(17) Uani 1 1 d . U . . .
C39 C 0.589(2) 0.7706(3) 0.7998(10) 0.105(9) Uani 0.48(3) 1 d . . P F 1
H39A H 0.615010 0.773822 0.767359 0.157 Uiso 0.48(3) 1 calc R U P F 1
H39B H 0.601155 0.782520 0.824810 0.157 Uiso 0.48(3) 1 calc R U P F 1
H39C H 0.515805 0.767696 0.789009 0.157 Uiso 0.48(3) 1 calc R U P F 1
C39A C 0.572(3) 0.7584(4) 0.8490(17) 0.151(14) Uani 0.52(3) 1 d . . P F 2
H39D H 0.514032 0.761209 0.818603 0.227 Uiso 0.52(3) 1 calc R U P F 2
H39E H 0.594906 0.771371 0.868478 0.227 Uiso 0.52(3) 1 calc R U P F 2
H39F H 0.551922 0.748403 0.874085 0.227 Uiso 0.52(3) 1 calc R U P F 2
C40 C 0.0324(6) 0.70604(11) 0.5916(3) 0.0668(17) Uani 1 1 d . . . . .
H40 H -0.021041 0.704840 0.610410 0.080 Uiso 1 1 calc R U . . .
C42 C 0.6324(7) 0.50687(12) 0.8299(3) 0.077(2) Uani 1 1 d . . . . .
H42 H 0.685349 0.496747 0.836343 0.093 Uiso 1 1 calc R U . . .
C43 C 0.8296(6) 0.55750(12) 0.7843(3) 0.0714(19) Uani 1 1 d . . . . .
C44 C 0.0276(6) 0.72187(11) 0.5530(3) 0.0706(19) Uani 1 1 d . . . . .
C45 C 0.5559(6) 0.72522(10) 0.5979(2) 0.0601(16) Uani 1 1 d . . . . .
C46 C 0.1932(5) 0.68147(10) 0.7120(3) 0.0593(15) Uani 1 1 d . . . . .
C47 C 1.1071(12) 0.5613(3) 0.7369(8) 0.154(6) Uani 1 1 d . . . . .
H47 H 1.163200 0.569989 0.752661 0.185 Uiso 1 1 calc R U . . .
C48 C 0.6201(7) 0.73118(11) 0.7924(3) 0.074(2) Uani 1 1 d . . . . .
C49 C 0.9382(8) 0.55648(15) 0.6817(4) 0.095(3) Uani 1 1 d . . . . .
C50 C 0.1103(6) 0.72316(10) 0.5276(3) 0.0629(17) Uani 1 1 d . . . . .
H50 H 0.110513 0.733967 0.501834 0.076 Uiso 1 1 calc R U . . .
C51 C 0.4673(7) 0.60567(13) 0.9136(3) 0.079(2) Uani 1 1 d . . . . .
H51 H 0.485632 0.616659 0.939285 0.094 Uiso 1 1 calc R U . . .
C52 C 0.4132(6) 0.57361(12) 0.8392(3) 0.075(2) Uani 1 1 d . . . . .
C53 C 0.5736(6) 0.71401(11) 0.8071(3) 0.0672(18) Uani 1 1 d . . . . .
H53 H 0.558857 0.713730 0.842244 0.081 Uiso 1 1 calc R U . . .
C54 C 0.5887(5) 0.68906(12) 0.4484(3) 0.0651(16) Uani 1 1 d . U . . .
C55 C 0.2389(6) 0.62401(11) 0.7445(3) 0.0691(18) Uani 1 1 d . . . . .
C56 C 0.5643(7) 0.74617(12) 0.5846(3) 0.075(2) Uani 1 1 d . . . . .
H56 H 0.623747 0.753701 0.601903 0.090 Uiso 1 1 calc R U . . .
C57 C 0.421(5) 0.4852(11) 0.905(3) 0.13(2) Uani 0.26(3) 1 d . U P C 1
H57A H 0.411614 0.489072 0.941185 0.200 Uiso 0.26(3) 1 calc R U P C 1
H57B H 0.400257 0.470612 0.897448 0.200 Uiso 0.26(3) 1 calc R U P C 1
H57C H 0.377993 0.494182 0.877385 0.200 Uiso 0.26(3) 1 calc R U P C 1
C57A C 0.470(2) 0.4893(4) 0.9270(9) 0.140(8) Uani 0.74(3) 1 d . U P C 2
H57D H 0.475275 0.501637 0.950462 0.210 Uiso 0.74(3) 1 calc R U P C 2
H57E H 0.468478 0.476726 0.948795 0.210 Uiso 0.74(3) 1 calc R U P C 2
H57F H 0.408058 0.490134 0.898003 0.210 Uiso 0.74(3) 1 calc R U P C 2
C58 C 0.5566(6) 0.53749(11) 0.7789(3) 0.0666(18) Uani 1 1 d . . . . .
C59 C 0.7691(7) 0.62610(13) 0.9232(3) 0.086(2) Uani 1 1 d . . . . .
H59 H 0.735777 0.632644 0.948237 0.103 Uiso 1 1 calc R U . . .
C60 C 0.3153(6) 0.69527(14) 0.8079(3) 0.080(2) Uani 1 1 d . . . . .
H60 H 0.358830 0.700246 0.840632 0.096 Uiso 1 1 calc R U . . .
C61 C 0.2412(14) 0.7228(2) 0.8818(5) 0.169(6) Uani 1 1 d . . . . .
H61A H 0.286635 0.712818 0.904814 0.253 Uiso 1 1 calc R U . . .
H61B H 0.205711 0.731151 0.904431 0.253 Uiso 1 1 calc R U . . .
H61C H 0.281449 0.732058 0.863802 0.253 Uiso 1 1 calc R U . . .
C62 C 0.4603(6) 0.61623(12) 0.5372(3) 0.0685(18) Uani 1 1 d . . . . .
C63 C 0.1118(11) 0.6952(2) 0.8699(5) 0.145(5) Uani 1 1 d . . . . .
H63A H 0.052467 0.689960 0.843143 0.218 Uiso 1 1 calc R U . . .
H63B H 0.089017 0.701657 0.900424 0.218 Uiso 1 1 calc R U . . .
H63C H 0.158412 0.683695 0.883468 0.218 Uiso 1 1 calc R U . . .
C64 C 0.7637(6) 0.66642(14) 0.8026(3) 0.079(2) Uani 1 1 d . . . . .
H64 H 0.721112 0.656850 0.815805 0.095 Uiso 1 1 calc R U . . .
C65 C -0.0790(14) 0.7479(3) 0.5857(7) 0.114(6) Uani 0.649(17) 1 d . U P B 1
H65A H -0.141997 0.756112 0.575879 0.171 Uiso 0.649(17) 1 calc R U P B 1
H65B H -0.020738 0.757243 0.598304 0.171 Uiso 0.649(17) 1 calc R U P B 1
H65C H -0.083799 0.738116 0.614951 0.171 Uiso 0.649(17) 1 calc R U P B 1
C65A C -0.028(2) 0.7577(4) 0.5499(14) 0.108(10) Uani 0.351(17) 1 d D U P B 2
H65D H 0.029440 0.757780 0.581814 0.162 Uiso 0.351(17) 1 calc R U P B 2
H65E H -0.083416 0.766405 0.557313 0.162 Uiso 0.351(17) 1 calc R U P B 2
H65F H -0.005638 0.763373 0.518346 0.162 Uiso 0.351(17) 1 calc R U P B 2
C66 C 0.5597(8) 0.50607(12) 0.8598(4) 0.089(3) Uani 1 1 d . . . . .
C67 C 0.4371(14) 0.78498(18) 0.4783(5) 0.103(5) Uani 0.731(19) 1 d . . P E 1
H67A H 0.445733 0.775418 0.449353 0.155 Uiso 0.731(19) 1 calc R U P E 1
H67B H 0.453579 0.799207 0.469045 0.155 Uiso 0.731(19) 1 calc R U P E 1
H67C H 0.366116 0.784451 0.482064 0.155 Uiso 0.731(19) 1 calc R U P E 1
C67A C 0.411(3) 0.7885(7) 0.547(2) 0.119(15) Uani 0.269(19) 1 d . U P E 2
H67D H 0.382074 0.778354 0.568664 0.179 Uiso 0.269(19) 1 calc R U P E 2
H67E H 0.359488 0.792270 0.514482 0.179 Uiso 0.269(19) 1 calc R U P E 2
H67F H 0.432092 0.801023 0.569346 0.179 Uiso 0.269(19) 1 calc R U P E 2
C68 C 0.5359(7) 0.72065(14) 0.4005(4) 0.090(2) Uani 1 1 d . U . . .
H68 H 0.488872 0.731892 0.392076 0.108 Uiso 1 1 calc R U . . .
C69 C -0.0631(16) 0.6606(5) 0.1671(7) 0.113(7) Uani 0.55(2) 1 d . U P D 1
H69A H 0.001497 0.664664 0.158219 0.169 Uiso 0.55(2) 1 calc R U P D 1
H69B H -0.120278 0.666454 0.139886 0.169 Uiso 0.55(2) 1 calc R U P D 1
H69C H -0.068554 0.645379 0.167034 0.169 Uiso 0.55(2) 1 calc R U P D 1
C69A C -0.088(6) 0.6493(7) 0.185(2) 0.30(4) Uani 0.45(2) 1 d D U P D 2
H69D H -0.161799 0.648139 0.171368 0.446 Uiso 0.45(2) 1 d R U P D 2
H69E H -0.062399 0.636829 0.206718 0.446 Uiso 0.45(2) 1 d R U P D 2
H69F H -0.054279 0.650579 0.154828 0.446 Uiso 0.45(2) 1 d R U P D 2
C70 C 0.1033(6) 0.67076(14) 0.2938(3) 0.0798(19) Uani 1 1 d . U . . .
H70 H 0.107502 0.684992 0.284133 0.096 Uiso 1 1 calc R U . . .
C71 C -0.0987(8) 0.6465(2) 0.3996(4) 0.112(3) Uani 1 1 d . U . . .
H71 H -0.154591 0.637578 0.384508 0.134 Uiso 1 1 calc R U . . .
C72 C 0.2484(15) 0.5866(2) 0.3187(5) 0.058(3) Uani 0.619(3) 1 d . U P A 1
C72A C 0.2984(18) 0.5871(4) 0.3209(8) 0.058(4) Uani 0.381(3) 1 d . U P A 2
C73 C 0.6158(14) 0.7807(2) 0.5150(7) 0.121(6) Uani 0.731(19) 1 d . . P E 1
H73A H 0.670227 0.778812 0.547878 0.182 Uiso 0.731(19) 1 calc R U P E 1
H73B H 0.622056 0.794573 0.499574 0.182 Uiso 0.731(19) 1 calc R U P E 1
H73C H 0.621717 0.770028 0.488090 0.182 Uiso 0.731(19) 1 calc R U P E 1
C73A C 0.528(4) 0.7785(7) 0.4760(12) 0.123(15) Uani 0.269(19) 1 d D U P E 2
H73D H 0.571464 0.766571 0.472830 0.184 Uiso 0.269(19) 1 calc R U P E 2
H73E H 0.562606 0.791450 0.470246 0.184 Uiso 0.269(19) 1 calc R U P E 2
H73F H 0.463403 0.777376 0.448397 0.184 Uiso 0.269(19) 1 calc R U P E 2
C74 C 0.1348(6) 0.62462(12) 0.7218(3) 0.0729(19) Uani 1 1 d . . . . .
H74 H 0.109620 0.620022 0.685381 0.087 Uiso 1 1 calc R U . . .
C75 C -0.0766(16) 0.7481(4) 0.4859(8) 0.129(7) Uani 0.649(17) 1 d . U P B 1
H75A H -0.017054 0.757108 0.487855 0.193 Uiso 0.649(17) 1 calc R U P B 1
H75B H -0.138588 0.756648 0.479967 0.193 Uiso 0.649(17) 1 calc R U P B 1
H75C H -0.081973 0.738249 0.455596 0.193 Uiso 0.649(17) 1 calc R U P B 1
C75A C -0.111(2) 0.7329(5) 0.4781(12) 0.097(9) Uani 0.351(17) 1 d . U P B 2
H75D H -0.078619 0.742328 0.456514 0.145 Uiso 0.351(17) 1 calc R U P B 2
H75E H -0.184540 0.735732 0.470573 0.145 Uiso 0.351(17) 1 calc R U P B 2
H75F H -0.099769 0.718423 0.468472 0.145 Uiso 0.351(17) 1 calc R U P B 2
C76 C 0.4878(8) 0.75642(12) 0.5464(3) 0.087(2) Uani 1 1 d . . . . .
C77 C 0.5022(12) 0.5838(3) 0.2928(5) 0.071(3) Uani 0.619(3) 1 d . U P A 1
C77A C 0.5403(17) 0.5944(4) 0.2825(9) 0.075(4) Uani 0.381(3) 1 d . U P A 2
C78 C 0.4820(6) 0.53625(11) 0.8084(3) 0.0735(19) Uani 1 1 d . . . . .
C79 C 0.7549(18) 0.7538(4) 0.8465(8) 0.098(8) Uani 0.48(3) 1 d . . P F 1
H79A H 0.782389 0.746234 0.880407 0.147 Uiso 0.48(3) 1 calc R U P F 1
H79B H 0.768134 0.768779 0.852465 0.147 Uiso 0.48(3) 1 calc R U P F 1
H79C H 0.787976 0.748878 0.817951 0.147 Uiso 0.48(3) 1 calc R U P F 1
C79A C 0.705(4) 0.7667(4) 0.8020(10) 0.19(2) Uani 0.52(3) 1 d . . P F 2
H79D H 0.778808 0.763830 0.811629 0.285 Uiso 0.52(3) 1 calc R U P F 2
H79E H 0.692728 0.780765 0.814451 0.285 Uiso 0.52(3) 1 calc R U P F 2
H79F H 0.680329 0.765884 0.762331 0.285 Uiso 0.52(3) 1 calc R U P F 2
C80 C 0.7770(6) 0.66378(15) 0.7503(4) 0.088(2) Uani 1 1 d . . . . .
C82 C 0.2732(6) 0.63089(13) 0.7977(3) 0.076(2) Uani 1 1 d . . . . .
H82 H 0.344474 0.630995 0.813584 0.091 Uiso 1 1 calc R U . . .
C83 C 0.7839(16) 0.6029(5) 0.1847(10) 0.169(8) Uani 0.619(3) 1 d D U P A 1
H83A H 0.775315 0.617655 0.174837 0.254 Uiso 0.619(3) 1 calc R U P A 1
H83B H 0.820058 0.595817 0.160170 0.254 Uiso 0.619(3) 1 calc R U P A 1
H83C H 0.823545 0.601597 0.222400 0.254 Uiso 0.619(3) 1 calc R U P A 1
C83A C 0.748(3) 0.5882(5) 0.1892(13) 0.120(8) Uani 0.381(3) 1 d D U P A 2
H83D H 0.710729 0.575388 0.193325 0.180 Uiso 0.381(3) 1 calc R U P A 2
H83E H 0.783466 0.593269 0.225320 0.180 Uiso 0.381(3) 1 calc R U P A 2
H83F H 0.798727 0.585159 0.167593 0.180 Uiso 0.381(3) 1 calc R U P A 2
C84 C 0.3730(7) 0.57436(13) 0.8842(4) 0.082(2) Uani 1 1 d . . . . .
H84 H 0.325865 0.563910 0.889281 0.099 Uiso 1 1 calc R U . . .
C85 C 0.3483(15) 0.7002(4) 0.1704(8) 0.138(6) Uani 0.619(3) 1 d D U P A 1
H85A H 0.298895 0.702841 0.192809 0.208 Uiso 0.619(3) 1 calc R U P A 1
H85B H 0.330007 0.687230 0.149723 0.208 Uiso 0.619(3) 1 calc R U P A 1
H85C H 0.347324 0.711783 0.144968 0.208 Uiso 0.619(3) 1 calc R U P A 1
C85A C 0.2899(14) 0.7128(5) 0.1818(11) 0.117(8) Uani 0.381(3) 1 d D U P A 2
H85D H 0.256085 0.699776 0.167496 0.176 Uiso 0.381(3) 1 calc R U P A 2
H85E H 0.280643 0.723170 0.152435 0.176 Uiso 0.381(3) 1 calc R U P A 2
H85F H 0.259873 0.718055 0.211175 0.176 Uiso 0.381(3) 1 calc R U P A 2
C86 C 0.6178(8) 0.71970(16) 0.3766(4) 0.095(2) Uani 1 1 d . U . . .
H86 H 0.627491 0.730302 0.351857 0.114 Uiso 1 1 calc R U . . .
C87 C 0.3909(5) 0.72404(10) 0.5364(2) 0.0584(15) Uani 1 1 d . . . . .
C88 C 0.1543(7) 0.69361(14) 0.7484(3) 0.085(2) Uani 1 1 d . . . . .
H88 H 0.083528 0.696916 0.740085 0.102 Uiso 1 1 calc R U . . .
C89 C 0.9813(7) 0.55844(13) 0.8597(4) 0.083(2) Uani 1 1 d . . . . .
H89 H 1.035633 0.566350 0.881128 0.100 Uiso 1 1 calc R U . . .
C90 C 0.6721(7) 0.68809(15) 0.4250(3) 0.084(2) Uani 1 1 d . U . . .
H90 H 0.719944 0.677011 0.433785 0.101 Uiso 1 1 calc R U . . .
C91 C 1.0346(10) 0.5274(2) 0.7241(7) 0.137(5) Uani 1 1 d . . . . .
H91 H 1.041927 0.512790 0.730690 0.164 Uiso 1 1 calc R U . . .
C92 C 0.5211(6) 0.70557(12) 0.4363(3) 0.0757(18) Uani 1 1 d . U . . .
H92 H 0.464523 0.706442 0.452957 0.091 Uiso 1 1 calc R U . . .
C93 C 1.1116(10) 0.5408(2) 0.7462(6) 0.137(4) Uani 1 1 d . . . . .
H93 H 1.171619 0.535271 0.769443 0.164 Uiso 1 1 calc R U . . .
C94 C 0.0965(13) 0.5862(3) 0.2433(6) 0.080(4) Uani 0.619(3) 1 d . U P A 1
H94 H 0.027518 0.590236 0.229326 0.096 Uiso 0.619(3) 1 calc R U P A 1
C94A C 0.1446(17) 0.5826(3) 0.2495(8) 0.057(4) Uani 0.381(3) 1 d . U P A 2
H94A H 0.073381 0.584615 0.235899 0.069 Uiso 0.381(3) 1 calc R U P A 2
C95 C 0.2963(5) 0.67555(9) 0.7244(2) 0.0556(15) Uani 1 1 d . . . . .
C96 C 0.0676(6) 0.63172(13) 0.7512(4) 0.081(2) Uani 1 1 d . . . . .
H96 H -0.003415 0.632188 0.734736 0.097 Uiso 1 1 calc R U . . .
C97 C 0.3571(6) 0.68257(10) 0.7748(3) 0.0652(18) Uani 1 1 d . . . . .
C98 C 0.2062(8) 0.63753(15) 0.8279(4) 0.095(3) Uani 1 1 d . . . . .
H98 H 0.230562 0.641697 0.864748 0.114 Uiso 1 1 calc R U . . .
C99 C 0.1795(5) 0.64148(11) 0.3497(2) 0.0619(15) Uani 1 1 d . U . . .
C100 C 0.6854(7) 0.70358(16) 0.3881(4) 0.093(2) Uani 1 1 d . U . . .
H100 H 0.741616 0.702878 0.371182 0.112 Uiso 1 1 calc R U . . .
C101 C 0.0629(6) 0.67183(14) 0.4416(3) 0.0793(19) Uani 1 1 d . U . . .
H101 H 0.118970 0.680895 0.454867 0.095 Uiso 1 1 calc R U . . .
C102 C 0.3994(7) 0.59012(17) 0.9231(4) 0.092(3) Uani 1 1 d . . . . .
C103 C 0.4541(10) 0.6584(2) 0.3492(5) 0.051(3) Uani 0.619(3) 1 d . U P A 1
C104 C 0.4821(7) 0.52078(13) 0.8477(4) 0.087(2) Uani 1 1 d . . . . .
H104 H 0.428199 0.520367 0.866426 0.105 Uiso 1 1 calc R U . . .
C105 C 0.5305(11) 0.6683(3) 0.2755(6) 0.073(3) Uani 0.619(3) 1 d . U P A 1
H105 H 0.582384 0.666123 0.255995 0.088 Uiso 0.619(3) 1 calc R U P A 1
C106 C -0.0265(7) 0.67994(17) 0.4089(3) 0.093(2) Uani 1 1 d . U . . .
H106 H -0.032207 0.694434 0.400963 0.112 Uiso 1 1 calc R U . . .
C107 C 0.5003(7) 0.59769(12) 0.5668(3) 0.083(2) Uani 1 1 d . . . . .
C108 C 0.2169(7) 0.70109(17) 0.7970(4) 0.100(3) Uani 1 1 d . . . . .
C109 C 0.3814(12) 0.6859(3) 0.2850(6) 0.068(4) Uani 0.619(3) 1 d . U P A 1
H109 H 0.329543 0.696012 0.273007 0.082 Uiso 0.619(3) 1 calc R U P A 1
C110 C -0.1056(7) 0.66678(19) 0.3884(4) 0.099(2) Uani 1 1 d . U . . .
H110 H -0.166569 0.672188 0.365766 0.119 Uiso 1 1 calc R U . . .
C111 C 0.3792(13) 0.6738(3) 0.3308(7) 0.055(3) Uani 0.619(3) 1 d . U P A 1
C112 C 0.2503(15) 0.5676(3) 0.2351(6) 0.075(4) Uani 0.619(3) 1 d . U P A 1
H112 H 0.285208 0.558388 0.215992 0.091 Uiso 0.619(3) 1 calc R U P A 1
C113 C 0.6444(7) 0.73067(12) 0.7407(3) 0.074(2) Uani 1 1 d . . . . .
H113 H 0.677364 0.742352 0.729130 0.089 Uiso 1 1 calc R U . . .
C114 C -0.0089(7) 0.63785(17) 0.4337(4) 0.095(2) Uani 1 1 d . U . . .
H114 H -0.004399 0.623363 0.441803 0.114 Uiso 1 1 calc R U . . .
C115 C 0.615(5) 0.4696(8) 0.886(2) 0.125(18) Uani 0.26(3) 1 d . U P C 1
H11A H 0.601048 0.468605 0.846408 0.187 Uiso 0.26(3) 1 calc R U P C 1
H11B H 0.591667 0.456957 0.901264 0.187 Uiso 0.26(3) 1 calc R U P C 1
H11C H 0.689224 0.471183 0.900683 0.187 Uiso 0.26(3) 1 calc R U P C 1
C116 C 0.5061(10) 0.77873(14) 0.5304(4) 0.108(3) Uani 1 1 d D . . . .
C117 C 0.5603(11) 0.48848(17) 0.9025(5) 0.125(4) Uani 1 1 d . . . . .
C118 C 0.1510(14) 0.5743(2) 0.2104(6) 0.080(3) Uani 0.619(3) 1 d . U P A 1
C119 C 0.8743(8) 0.62314(18) 0.9381(4) 0.116(4) Uani 1 1 d . . . . .
C120 C 0.3202(10) 0.51665(17) 0.6884(6) 0.123(4) Uani 1 1 d . . . . .
H120 H 0.278863 0.528823 0.682250 0.147 Uiso 1 1 calc R U . . .
C121 C 0.2972(12) 0.5742(2) 0.2865(5) 0.069(3) Uani 0.619(3) 1 d . U P A 1
C122 C 0.4401(12) 0.48274(17) 0.7109(7) 0.138(5) Uani 1 1 d . . . . .
H122 H 0.480291 0.470420 0.717290 0.165 Uiso 1 1 calc R U . . .
C123 C -0.0649(7) 0.73629(15) 0.5381(3) 0.090(3) Uani 1 1 d . . . . .
C124 C 0.8253(9) 0.68063(18) 0.7235(5) 0.116(3) Uani 1 1 d . . . . .
H124 H 0.829390 0.679180 0.686472 0.139 Uiso 1 1 calc R U . . .
C125 C 0.4057(8) 0.51656(14) 0.6691(4) 0.089(2) Uani 1 1 d . . . . .
C126 C 0.8090(8) 0.6822(2) 0.8364(5) 0.135(5) Uani 1 1 d D . . . .
H126 H 0.810306 0.682435 0.874310 0.162 Uiso 1 1 calc R U . . .
C127 C 0.6481(11) 0.75040(15) 0.8300(3) 0.105(3) Uani 1 1 d . . . . .
C128 C 0.4672(10) 0.49939(17) 0.6817(5) 0.119(4) Uani 1 1 d . . . . .
H128 H 0.529808 0.498854 0.670261 0.143 Uiso 1 1 calc R U . . .
C129 C 0.5300(10) 0.6016(2) 0.3255(4) 0.062(2) Uani 0.619(3) 1 d . U P A 1
C130 C 0.1043(17) 0.5433(4) 0.1472(10) 0.118(6) Uani 0.619(3) 1 d . U P A 1
H13A H 0.076587 0.537034 0.176345 0.178 Uiso 0.619(3) 1 calc R U P A 1
H13B H 0.175716 0.538981 0.151529 0.178 Uiso 0.619(3) 1 calc R U P A 1
H13C H 0.064373 0.538527 0.111730 0.178 Uiso 0.619(3) 1 calc R U P A 1
C131 C 0.0198(7) 0.65871(18) 0.2662(3) 0.091(2) Uani 1 1 d . U . . .
C132 C -0.0048(18) 0.5768(5) 0.1308(10) 0.133(8) Uani 0.619(3) 1 d . U P A 1
H13D H -0.027886 0.574570 0.091406 0.199 Uiso 0.619(3) 1 calc R U P A 1
H13E H -0.001257 0.591834 0.138401 0.199 Uiso 0.619(3) 1 calc R U P A 1
H13F H -0.053014 0.570296 0.149592 0.199 Uiso 0.619(3) 1 calc R U P A 1
C133 C 0.3475(11) 0.59134(18) 0.9717(5) 0.117(4) Uani 1 1 d . . . . .
C134 C 0.2890(14) 0.5011(3) 0.7154(8) 0.174(7) Uani 1 1 d . . . . .
H134 H 0.223858 0.501453 0.724124 0.208 Uiso 1 1 calc R U . . .
C135 C 0.4548(13) 0.6981(3) 0.2070(6) 0.105(4) Uani 0.619(3) 1 d D U P A 1
C136 C 0.098(2) 0.5674(4) 0.1505(8) 0.103(5) Uani 0.619(3) 1 d . U P A 1
C137 C 0.1690(9) 0.7120(2) 0.8421(5) 0.119(4) Uani 1 1 d . . . . .
C138 C 0.3908(17) 0.6088(3) 1.0107(6) 0.211(10) Uani 1 1 d . . . . .
H13G H 0.371162 0.622281 0.993062 0.317 Uiso 1 1 calc R U . . .
H13H H 0.465492 0.607730 1.020724 0.317 Uiso 1 1 calc R U . . .
H13I H 0.363781 0.607714 1.043626 0.317 Uiso 1 1 calc R U . . .
C139 C -0.0661(9) 0.6686(2) 0.2210(4) 0.121(3) Uani 1 1 d D U . . .
C140 C 0.3610(13) 0.5707(2) 1.0013(5) 0.163(6) Uani 1 1 d . . . . .
H14B H 0.433982 0.567439 1.012864 0.245 Uiso 1 1 calc R U . . .
H14C H 0.326383 0.559723 0.976845 0.245 Uiso 1 1 calc R U . . .
H14D H 0.331423 0.571539 1.033380 0.245 Uiso 1 1 calc R U . . .
C141 C 0.5396(12) 0.5804(2) 0.2466(5) 0.081(3) Uani 0.619(3) 1 d . U P A 1
H141 H 0.519116 0.568178 0.225575 0.098 Uiso 0.619(3) 1 calc R U P A 1
C142 C 0.8643(10) 0.6984(2) 0.7528(6) 0.128(4) Uani 1 1 d . . . . .
H142 H 0.894267 0.709580 0.737021 0.153 Uiso 1 1 calc R U . . .
C143 C -0.1705(16) 0.6617(6) 0.2368(9) 0.133(7) Uani 0.55(2) 1 d . U P D 1
H14E H -0.186659 0.647227 0.225104 0.200 Uiso 0.55(2) 1 calc R U P D 1
H14F H -0.226092 0.670836 0.218524 0.200 Uiso 0.55(2) 1 calc R U P D 1
H14G H -0.162409 0.662661 0.276381 0.200 Uiso 0.55(2) 1 calc R U P D 1
C144 C 0.9451(10) 0.6328(2) 0.9900(5) 0.149(4) Uani 1 1 d D U . . .
C145 C 0.2343(11) 0.5947(2) 0.9511(6) 0.164(7) Uani 1 1 d . . . . .
H14H H 0.202195 0.596145 0.982188 0.246 Uiso 1 1 calc R U . . .
H14I H 0.204520 0.582694 0.928950 0.246 Uiso 1 1 calc R U . . .
H14J H 0.222492 0.607359 0.928867 0.246 Uiso 1 1 calc R U . . .
C146 C 0.8910(10) 0.6466(2) 1.0194(5) 0.183(6) Uani 1 1 d D U . . .
H14K H 0.849238 0.638275 1.038684 0.274 Uiso 1 1 calc R U . . .
H14L H 0.846837 0.655971 0.993598 0.274 Uiso 1 1 calc R U . . .
H14M H 0.940411 0.654829 1.045799 0.274 Uiso 1 1 calc R U . . .
C147 C 0.0962(6) 0.62923(14) 0.3214(3) 0.0781(19) Uani 1 1 d . U . . .
C148 C 1.0146(10) 0.61655(17) 1.0198(4) 0.136(4) Uani 1 1 d D U . . .
H14N H 1.056448 0.622505 1.053426 0.204 Uiso 1 1 calc R U . . .
H14O H 1.059157 0.611449 0.996793 0.204 Uiso 1 1 calc R U . . .
H14P H 0.974060 0.604958 1.028980 0.204 Uiso 1 1 calc R U . . .
C149 C 0.3529(16) 0.4849(3) 0.7300(8) 0.180(7) Uani 1 1 d . . . . .
H149 H 0.337113 0.474606 0.754039 0.215 Uiso 1 1 calc R U . . .
C150 C 0.9195(7) 0.61381(14) 0.9012(4) 0.099(3) Uani 1 1 d . . . . .
H150 H 0.991354 0.611703 0.910567 0.119 Uiso 1 1 calc R U . . .
C151 C 0.8554(10) 0.6986(2) 0.8090(6) 0.151(6) Uani 1 1 d D . . . .
H151 H 0.881985 0.710475 0.830252 0.181 Uiso 1 1 calc R U . . .
C152 C 0.8647(6) 0.60723(11) 0.8503(3) 0.0689(18) Uani 1 1 d . . . . .
C153 C 0.6058(15) 0.5941(4) 0.2302(8) 0.084(4) Uani 0.619(3) 1 d . U P A 1
C154 C 0.7587(6) 0.61039(10) 0.8341(3) 0.0638(17) Uani 1 1 d . . . . .
C155 C 1.0238(14) 0.6495(2) 0.9708(7) 0.214(7) Uani 1 1 d D U . . .
H15A H 0.984306 0.659841 0.946084 0.322 Uiso 1 1 calc R U . . .
H15B H 1.069089 0.641946 0.951941 0.322 Uiso 1 1 calc R U . . .
H15C H 1.064818 0.656519 1.002967 0.322 Uiso 1 1 calc R U . . .
C156 C 0.7112(6) 0.61976(10) 0.8728(3) 0.0644(17) Uani 1 1 d . . . . .
C157 C 0.606(3) 0.7479(4) 0.8837(10) 0.109(11) Uani 0.48(3) 1 d . . P F 1
H15D H 0.532432 0.745036 0.873609 0.163 Uiso 0.48(3) 1 calc R U P F 1
H15E H 0.617915 0.760886 0.904878 0.163 Uiso 0.48(3) 1 calc R U P F 1
H15F H 0.641334 0.736410 0.905643 0.163 Uiso 0.48(3) 1 calc R U P F 1
C158 C 1.0237(11) 0.50517(18) 0.9278(5) 0.148(5) Uani 1 1 d . . . . .
H15G H 1.071167 0.499441 0.959854 0.223 Uiso 1 1 calc R U . . .
H15H H 1.022722 0.496174 0.896194 0.223 Uiso 1 1 calc R U . . .
H15I H 0.954925 0.505871 0.934718 0.223 Uiso 1 1 calc R U . . .
C159 C 0.6514(16) 0.5902(3) 0.1783(7) 0.116(4) Uani 0.619(3) 1 d . U P A 1
C160 C 1.0655(12) 0.5394(2) 0.9691(5) 0.146(5) Uani 1 1 d . . . . .
H16A H 0.996899 0.541068 0.975841 0.220 Uiso 1 1 calc R U . . .
H16B H 1.095274 0.553158 0.965984 0.220 Uiso 1 1 calc R U . . .
H16C H 1.108668 0.531754 0.999533 0.220 Uiso 1 1 calc R U . . .
C162 C 1.0585(10) 0.52720(17) 0.9160(5) 0.124(4) Uani 1 1 d . . . . .
C164 C 1.1582(9) 0.5282(3) 0.9016(6) 0.156(6) Uani 1 1 d . . . . .
H16D H 1.209333 0.520916 0.929453 0.235 Uiso 1 1 calc R U . . .
H16E H 1.178475 0.542769 0.899548 0.235 Uiso 1 1 calc R U . . .
H16F H 1.153466 0.521453 0.866131 0.235 Uiso 1 1 calc R U . . .
C166 C 0.9739(7) 0.53774(14) 0.8705(4) 0.089(2) Uani 1 1 d . . . . .
C167 C 0.626(2) 0.5718(3) 0.1525(10) 0.173(8) Uani 0.619(3) 1 d D U P A 1
H16G H 0.639326 0.560457 0.179114 0.259 Uiso 0.619(3) 1 calc R U P A 1
H16H H 0.667306 0.569779 0.125383 0.259 Uiso 0.619(3) 1 calc R U P A 1
H16I H 0.553537 0.571969 0.134154 0.259 Uiso 0.619(3) 1 calc R U P A 1
C168 C 0.8970(7) 0.52687(13) 0.8378(3) 0.083(2) Uani 1 1 d . . . . .
H168 H 0.891589 0.512342 0.843943 0.100 Uiso 1 1 calc R U . . .
C169 C 0.491(3) 0.7193(3) 0.2246(13) 0.170(9) Uani 0.619(3) 1 d D U P A 1
H16J H 0.440739 0.729551 0.206786 0.255 Uiso 0.619(3) 1 calc R U P A 1
H16K H 0.556415 0.721858 0.214511 0.255 Uiso 0.619(3) 1 calc R U P A 1
H16L H 0.500967 0.720410 0.264293 0.255 Uiso 0.619(3) 1 calc R U P A 1
C170 C 0.5465(5) 0.69680(10) 0.7733(2) 0.0538(14) Uani 1 1 d . . . . .
C171 C 0.529(2) 0.6907(5) 0.1747(10) 0.179(9) Uani 0.619(3) 1 d D U P A 1
H17G H 0.533089 0.701077 0.146644 0.269 Uiso 0.619(3) 1 calc R U P A 1
H17H H 0.505702 0.677385 0.157283 0.269 Uiso 0.619(3) 1 calc R U P A 1
H17I H 0.596485 0.688950 0.199079 0.269 Uiso 0.619(3) 1 calc R U P A 1
C172 C 0.8248(7) 0.53634(11) 0.7951(3) 0.0735(19) Uani 1 1 d . . . . .
C173 C 0.039(3) 0.5736(6) 0.1388(14) 0.099(8) Uani 0.381(3) 1 d . U P A 2
H17J H -0.004934 0.564711 0.155638 0.149 Uiso 0.381(3) 1 calc R U P A 2
H17K H 0.015370 0.572925 0.099026 0.149 Uiso 0.381(3) 1 calc R U P A 2
H17L H 0.034779 0.588015 0.150992 0.149 Uiso 0.381(3) 1 calc R U P A 2
C174 C 0.737(3) 0.7409(5) 0.8806(11) 0.18(2) Uani 0.52(3) 1 d . . P F 2
H17M H 0.708067 0.729599 0.898476 0.276 Uiso 0.52(3) 1 calc R U P F 2
H17N H 0.762185 0.751960 0.907056 0.276 Uiso 0.52(3) 1 calc R U P F 2
H17O H 0.793822 0.735466 0.866139 0.276 Uiso 0.52(3) 1 calc R U P F 2
C175 C 0.547(2) 0.4670(3) 0.8686(9) 0.143(8) Uani 0.74(3) 1 d . U P C 2
H17P H 0.488360 0.468102 0.837406 0.214 Uiso 0.74(3) 1 calc R U P C 2
H17Q H 0.535397 0.455523 0.892277 0.214 Uiso 0.74(3) 1 calc R U P C 2
H17R H 0.608948 0.464193 0.855507 0.214 Uiso 0.74(3) 1 calc R U P C 2
C176 C -0.145(2) 0.6791(6) 0.2447(12) 0.148(12) Uani 0.45(2) 1 d D U P D 2
H17S H -0.142757 0.673393 0.281083 0.221 Uiso 0.45(2) 1 calc R U P D 2
H17T H -0.212654 0.676741 0.221125 0.221 Uiso 0.45(2) 1 calc R U P D 2
H17U H -0.130885 0.694114 0.247659 0.221 Uiso 0.45(2) 1 calc R U P D 2


_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
Cu1 S9 2.582(4) . ?
Cu1 O2 1.984(5) . ?
Cu1 O9 1.928(9) . ?
Cu1 O32 1.861(5) . ?
Cu1 O33 1.997(10) . ?
Cu1A S9A 2.610(7) . ?
Cu1A O2 2.040(6) . ?
Cu1A O9A 1.945(14) . ?
Cu1A O32 2.119(7) . ?
Cu1A O33A 2.002(17) . ?
Cu2 Cu12 2.9507(12) . ?
Cu2 S8 2.6149(17) . ?
Cu2 O7 1.982(4) . ?
Cu2 O14 1.951(4) . ?
Cu2 O27 1.984(4) . ?
Cu2 O30 2.371(4) . ?
Cu2 O31 1.952(4) . ?
Cu3 S12 2.5664(18) . ?
Cu3 O3 2.006(4) . ?
Cu3 O6 1.959(4) . ?
Cu3 O13 1.907(4) . ?
Cu3 O18 1.941(5) . ?
Cu4 S5 2.599(4) . ?
Cu4 O20 1.999(12) . ?
Cu4 O28 2.027(5) . ?
Cu4 O38 1.996(9) . ?
Cu4 O39 1.940(10) . ?
Cu4A S5A 2.557(6) . ?
Cu4A O20A 1.98(2) . ?
Cu4A O28 1.821(5) . ?
Cu4A O38A 1.984(14) . ?
Cu4A O39A 1.913(14) . ?
Cu5 S2 2.547(2) . ?
Cu5 O8 2.013(6) . ?
Cu5 O22 1.997(5) . ?
Cu5 O26 1.940(5) . ?
Cu5 O31 1.995(4) . ?
Cu6 S11 2.545(3) . ?
Cu6 O4 1.923(18) . ?
Cu6 O19 1.875(9) . ?
Cu6 O33 1.957(10) . ?
Cu6 O38 1.998(10) . ?
Cu6A S11A 2.567(6) . ?
Cu6A O4A 1.897(17) . ?
Cu6A O19A 1.911(19) . ?
Cu6A O33A 1.959(16) . ?
Cu6A O38A 1.985(15) . ?
Cu7 Cu10 2.9914(11) . ?
Cu7 S1 2.6244(17) . ?
Cu7 O3 1.952(4) . ?
Cu7 O10 1.986(4) . ?
Cu7 O23 1.942(4) . ?
Cu7 O25 1.968(4) . ?
Cu8 S4 2.5676(18) . ?
Cu8 O12 1.925(4) . ?
Cu8 O16 1.914(4) . ?
Cu8 O23 1.985(4) . ?
Cu8 O29 1.972(4) . ?
Cu9 S3 2.567(2) . ?
Cu9 O14 1.975(4) . ?
Cu9 O15 1.931(5) . ?
Cu9 O24 2.000(5) . ?
Cu9 O40 1.914(6) . ?
Cu10 S10 2.5987(18) . ?
Cu10 O2 1.982(5) . ?
Cu10 O10 1.978(4) . ?
Cu10 O20 1.916(13) . ?
Cu10 O20A 2.06(2) . ?
Cu10 O25 1.991(4) . ?
Cu10 O34 2.388(5) . ?
Cu11 S7 2.542(2) . ?
Cu11 O5 1.890(6) . ?
Cu11 O22 1.969(5) . ?
Cu11 O24 2.014(5) . ?
Cu11 O36 1.930(6) . ?
Cu12 S6 2.5788(17) . ?
Cu12 O6 1.977(4) . ?
Cu12 O7 1.982(4) . ?
Cu12 O27 1.959(4) . ?
Cu12 O29 1.961(4) . ?
S1 C26 1.766(7) . ?
S1 C87 1.787(7) . ?
S2 C52 1.775(9) . ?
S2 C78 1.776(8) . ?
S3 C11 1.773(8) . ?
S3 C152 1.780(8) . ?
S4 C18 1.793(6) . ?
S4 C46 1.779(7) . ?
S5 C13 1.772(15) . ?
S5 C19 1.750(15) . ?
S5A C13A 1.77(2) . ?
S5A C19A 1.76(2) . ?
S6 C97 1.765(8) . ?
S6 C170 1.765(6) . ?
S7 C32 1.769(9) . ?
S7 C172 1.778(9) . ?
S8 C28 1.778(7) . ?
S8 C156 1.771(7) . ?
S9 C15 1.810(16) . ?
S9 C147 1.623(10) . ?
S9A C15A 1.76(3) . ?
S9A C147 2.018(11) . ?
S10 C1O 1.60(3) . ?
S10 C24 1.768(7) . ?
S10 C111 1.875(17) . ?
S11 C77 1.80(2) . ?
S11 C121 1.770(15) . ?
S11A C1D 1.78(2) . ?
S11A C77A 1.82(3) . ?
S12 C30 1.774(7) . ?
S12 C45 1.776(7) . ?
P1 O15 1.501(5) . ?
P1 O18 1.524(5) . ?
P1 O27 1.551(5) . ?
P1 C80 1.773(8) . ?
P2 O5 1.508(8) . ?
P2 O8 1.465(7) . ?
P2 O21 1.562(7) . ?
P2 C125 1.777(11) . ?
P3 O4 1.559(18) . ?
P3 O9 1.510(10) . ?
P3 O35 1.517(9) . ?
P3 C4 1.784(8) . ?
P3A O4A 1.53(2) . ?
P3A O9A 1.56(2) . ?
P3A O35A 1.53(2) . ?
P3A C4A 1.812(19) . ?
P4 O10 1.547(5) . ?
P4 O16 1.504(4) . ?
P4 O32 1.504(5) . ?
P4 C38 1.776(8) . ?
P5 O11 1.549(7) . ?
P5 O36 1.507(8) . ?
P5 O40 1.505(7) . ?
P5 C49 1.812(12) . ?
P6 O7 1.556(5) . ?
P6 O12 1.513(4) . ?
P6 O26 1.500(5) . ?
P6 C55 1.788(8) . ?
P7 O19 1.512(11) . ?
P7 O37 1.500(10) . ?
P7 O39 1.504(11) . ?
P7 C5 1.766(10) . ?
P7A O19A 1.54(2) . ?
P7A O37A 1.432(15) . ?
P7A O39A 1.460(16) . ?
P7A C5A 1.79(2) . ?
P8 O13 1.509(4) . ?
P8 O25 1.549(5) . ?
P8 O28 1.524(5) . ?
P8 C54 1.798(7) . ?
O1 C34 1.210(8) . ?
O2 C99 1.325(8) . ?
O3 C22 1.321(7) . ?
O6 C20 1.328(7) . ?
O11 H11 0.8400 . ?
O14 C154 1.321(8) . ?
O17 H17 0.8400 . ?
O17 C107 1.313(9) . ?
O20 C103 1.327(18) . ?
O20A C1N 1.38(3) . ?
O21 H21 0.8400 . ?
O22 C58 1.332(8) . ?
O23 C16 1.340(7) . ?
O24 C43 1.341(9) . ?
O29 C95 1.333(7) . ?
O30 C1 1.261(8) . ?
O31 C23 1.305(8) . ?
O33 C72 1.322(17) . ?
O33A C72A 1.35(2) . ?
O34 C62 1.277(8) . ?
O38 C129 1.323(14) . ?
O38A C1J 1.38(3) . ?
C1 C34 1.514(10) . ?
C1 C107 1.413(9) . ?
C1A C1C 1.61(3) . ?
C1A C1E 1.25(3) . ?
C1A C94A 1.44(3) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C1C 1.54(4) . ?
C1C C9A 1.53(4) . ?
C1C C173 1.52(4) . ?
C1D C1E 1.37(3) . ?
C1D C72A 1.40(3) . ?
C1E H1E 0.9500 . ?
C1F H1F 0.9500 . ?
C1F C1H 1.26(4) . ?
C1F C77A 1.40(4) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C1G C1I 1.528(19) . ?
C1H C1I 1.73(4) . ?
C1H C37A 1.39(3) . ?
C1I C21A 1.515(19) . ?
C1I C83A 1.548(19) . ?
C1J C19A 1.46(3) . ?
C1J C77A 1.30(3) . ?
C1N C1O 1.36(3) . ?
C1N C13A 1.45(3) . ?
C1O C1P 1.41(4) . ?
C1P H1P 0.9500 . ?
C1P C27A 1.40(3) . ?
C1Q H1Q 0.9500 . ?
C1Q C13A 1.39(3) . ?
C1Q C27A 1.37(3) . ?
C1R C1S 1.491(17) . ?
C1R C1T 1.517(17) . ?
C1R C27A 1.62(3) . ?
C1R C85A 1.500(17) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C123 1.63(2) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A C123 1.59(3) . ?
C3 H3 0.9500 . ?
C3 C47 1.40(2) . ?
C3 C49 1.390(16) . ?
C4 C6 1.3900 . ?
C4 C14 1.3900 . ?
C6 H6 0.9500 . ?
C6 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C14 1.3900 . ?
C14 H14 0.9500 . ?
C4A C6A 1.3900 . ?
C4A C14A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C8A 1.3900 . ?
C8A H8A 0.9500 . ?
C8A C10A 1.3900 . ?
C10A H10A 0.9500 . ?
C10A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C14A 1.3900 . ?
C14A H14A 0.9500 . ?
C5 C161 1.3900 . ?
C5 C165 1.3900 . ?
C161 H161 0.9500 . ?
C161 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C163 1.3900 . ?
C163 H163 0.9500 . ?
C163 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C165 1.3900 . ?
C165 H165 0.9500 . ?
C5A C1M 1.3900 . ?
C5A C1K 1.3900 . ?
C1M H1M 0.9500 . ?
C1M C81A 1.3900 . ?
C81A H81A 0.9500 . ?
C81A C1L 1.3900 . ?
C1L H1L 0.9500 . ?
C1L C41A 1.3900 . ?
C41A H41A 0.9500 . ?
C41A C1K 1.3900 . ?
C1K H1K 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C117 1.80(6) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7A C117 1.47(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C136 1.56(3) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C11 C43 1.387(11) . ?
C11 C89 1.427(11) . ?
C13 C103 1.415(18) . ?
C13 C105 1.35(2) . ?
C15 C72 1.39(2) . ?
C15 C94 1.365(19) . ?
C15A C72A 1.39(3) . ?
C15A C94A 1.42(3) . ?
C16 C18 1.394(9) . ?
C16 C26 1.426(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C139 1.55(3) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9798 . ?
C17A H17F 0.9800 . ?
C17A C139 1.440(19) . ?
C18 C40 1.385(9) . ?
C19 C37 1.427(18) . ?
C19 C129 1.41(2) . ?
C19A C37A 1.38(3) . ?
C20 C30 1.411(9) . ?
C20 C170 1.417(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C159 1.67(3) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 C45 1.399(9) . ?
C22 C87 1.417(9) . ?
C23 C28 1.422(10) . ?
C23 C52 1.427(11) . ?
C24 C70 1.383(10) . ?
C24 C99 1.393(10) . ?
C25 H25 0.9500 . ?
C25 C49 1.369(14) . ?
C25 C91 1.394(17) . ?
C26 C50 1.391(9) . ?
C27 C105 1.38(2) . ?
C27 C109 1.38(2) . ?
C27 C135 1.56(2) . ?
C28 C51 1.393(10) . ?
C29 H29 0.9500 . ?
C29 C96 1.362(13) . ?
C29 C98 1.399(13) . ?
C30 C113 1.386(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C137 1.638(18) . ?
C32 C42 1.371(10) . ?
C32 C58 1.408(10) . ?
C33 H33 0.9500 . ?
C33 C131 1.318(14) . ?
C33 C147 1.422(13) . ?
C34 C62 1.496(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C116 1.469(19) . ?
C35A H35D 0.9802 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9798 . ?
C35A C116 1.52(6) . ?
C36 H36 0.9500 . ?
C36 C76 1.386(12) . ?
C36 C87 1.384(9) . ?
C37 H37 0.9500 . ?
C37 C153 1.37(2) . ?
C37A H37A 0.9500 . ?
C38 C101 1.366(11) . ?
C38 C114 1.390(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C127 1.61(3) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C39A C127 1.32(3) . ?
C40 H40 0.9500 . ?
C40 C44 1.395(10) . ?
C42 H42 0.9500 . ?
C42 C66 1.365(12) . ?
C43 C172 1.388(10) . ?
C44 C50 1.406(10) . ?
C44 C123 1.526(10) . ?
C45 C56 1.396(10) . ?
C46 C88 1.393(10) . ?
C46 C95 1.401(10) . ?
C47 H47 0.9500 . ?
C47 C93 1.334(19) . ?
C48 C53 1.358(10) . ?
C48 C113 1.413(10) . ?
C48 C127 1.547(11) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C102 1.408(13) . ?
C52 C84 1.365(11) . ?
C53 H53 0.9500 . ?
C53 C170 1.391(9) . ?
C54 C90 1.383(11) . ?
C54 C92 1.383(11) . ?
C55 C74 1.386(10) . ?
C55 C82 1.386(11) . ?
C56 H56 0.9500 . ?
C56 C76 1.401(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C117 1.90(7) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C57A C117 1.48(2) . ?
C58 C78 1.380(11) . ?
C59 H59 0.9500 . ?
C59 C119 1.391(13) . ?
C59 C156 1.389(9) . ?
C60 H60 0.9500 . ?
C60 C97 1.374(10) . ?
C60 C108 1.340(12) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C137 1.407(18) . ?
C62 C107 1.441(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C137 1.576(18) . ?
C64 H64 0.9500 . ?
C64 C80 1.377(12) . ?
C64 C126 1.371(12) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C123 1.459(18) . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C65A C123 1.47(3) . ?
C66 C104 1.388(12) . ?
C66 C117 1.557(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C116 1.479(16) . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C67A C116 1.57(5) . ?
C68 H68 0.9500 . ?
C68 C86 1.373(13) . ?
C68 C92 1.368(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C139 1.46(2) . ?
C69A H69D 0.9799 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9799 . ?
C69A C139 1.52(2) . ?
C70 H70 0.9500 . ?
C70 C131 1.409(13) . ?
C71 H71 0.9500 . ?
C71 C110 1.332(15) . ?
C71 C114 1.425(14) . ?
C72 C121 1.403(18) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C116 1.61(2) . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C73A C116 1.464(19) . ?
C74 H74 0.9500 . ?
C74 C96 1.369(11) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C123 1.494(18) . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C75A C123 1.51(3) . ?
C76 C116 1.522(11) . ?
C77 C129 1.407(19) . ?
C77 C141 1.386(19) . ?
C78 C104 1.401(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C127 1.42(2) . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C79A C127 1.56(3) . ?
C80 C124 1.499(14) . ?
C82 H82 0.9500 . ?
C82 C98 1.372(12) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C159 1.93(3) . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C84 H84 0.9500 . ?
C84 C102 1.395(13) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C135 1.522(16) . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C86 H86 0.9500 . ?
C86 C100 1.363(13) . ?
C88 H88 0.9500 . ?
C88 C108 1.403(11) . ?
C89 H89 0.9500 . ?
C89 C166 1.364(12) . ?
C90 H90 0.9500 . ?
C90 C100 1.398(12) . ?
C91 H91 0.9500 . ?
C91 C93 1.364(18) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C94 C118 1.44(2) . ?
C94A H94A 0.9500 . ?
C95 C97 1.417(9) . ?
C96 H96 0.9500 . ?
C98 H98 0.9500 . ?
C99 C147 1.420(10) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C101 C106 1.393(12) . ?
C102 C133 1.543(13) . ?
C103 C111 1.408(19) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C106 C110 1.364(14) . ?
C108 C137 1.590(14) . ?
C109 H109 0.9500 . ?
C109 C111 1.40(2) . ?
C110 H110 0.9500 . ?
C112 H112 0.9500 . ?
C112 C118 1.41(2) . ?
C112 C121 1.371(19) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C115 C117 1.52(6) . ?
C117 C175 1.61(2) . ?
C118 C136 1.57(2) . ?
C119 C144 1.560(14) . ?
C119 C150 1.359(14) . ?
C120 H120 0.9500 . ?
C120 C125 1.347(15) . ?
C120 C134 1.326(18) . ?
C122 H122 0.9500 . ?
C122 C128 1.391(18) . ?
C122 C149 1.37(2) . ?
C124 H124 0.9500 . ?
C124 C142 1.396(15) . ?
C125 C128 1.370(14) . ?
C126 H126 0.9500 . ?
C126 C151 1.477(15) . ?
C127 C157 1.59(2) . ?
C127 C174 1.65(3) . ?
C128 H128 0.9500 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C130 C136 1.55(3) . ?
C131 C139 1.559(14) . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 C136 1.49(3) . ?
C133 C138 1.517(19) . ?
C133 C140 1.510(16) . ?
C133 C145 1.507(18) . ?
C134 H134 0.9500 . ?
C134 C149 1.35(2) . ?
C135 C169 1.479(17) . ?
C135 C171 1.498(17) . ?
C138 H13G 0.9800 . ?
C138 H13H 0.9800 . ?
C138 H13I 0.9800 . ?
C139 C143 1.61(3) . ?
C139 C176 1.491(18) . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C140 H14D 0.9800 . ?
C141 H141 0.9500 . ?
C141 C153 1.38(3) . ?
C142 H142 0.9500 . ?
C142 C151 1.448(18) . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C144 C146 1.450(13) . ?
C144 C148 1.487(12) . ?
C144 C155 1.650(15) . ?
C145 H14H 0.9800 . ?
C145 H14I 0.9800 . ?
C145 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C146 H14M 0.9800 . ?
C148 H14N 0.9800 . ?
C148 H14O 0.9800 . ?
C148 H14P 0.9800 . ?
C149 H149 0.9500 . ?
C150 H150 0.9500 . ?
C150 C152 1.391(11) . ?
C151 H151 0.9500 . ?
C152 C154 1.404(10) . ?
C153 C159 1.58(2) . ?
C154 C156 1.415(10) . ?
C155 H15A 0.9800 . ?
C155 H15B 0.9800 . ?
C155 H15C 0.9800 . ?
C157 H15D 0.9800 . ?
C157 H15E 0.9800 . ?
C157 H15F 0.9800 . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C158 C162 1.538(16) . ?
C159 C167 1.35(3) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C160 C162 1.534(18) . ?
C162 C164 1.468(18) . ?
C162 C166 1.571(12) . ?
C164 H16D 0.9800 . ?
C164 H16E 0.9800 . ?
C164 H16F 0.9800 . ?
C166 C168 1.358(12) . ?
C167 H16G 0.9800 . ?
C167 H16H 0.9800 . ?
C167 H16I 0.9800 . ?
C168 H168 0.9500 . ?
C168 C172 1.412(11) . ?
C169 H16J 0.9800 . ?
C169 H16K 0.9800 . ?
C169 H16L 0.9800 . ?
C171 H17G 0.9800 . ?
C171 H17H 0.9800 . ?
C171 H17I 0.9800 . ?
C173 H17J 0.9800 . ?
C173 H17K 0.9800 . ?
C173 H17L 0.9800 . ?
C174 H17M 0.9800 . ?
C174 H17N 0.9800 . ?
C174 H17O 0.9800 . ?
C175 H17P 0.9800 . ?
C175 H17Q 0.9800 . ?
C175 H17R 0.9800 . ?
C176 H17S 0.9800 . ?
C176 H17T 0.9800 . ?
C176 H17U 0.9800 . ?

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
O2 Cu1 S9 83.85(18) . . ?
O2 Cu1 O33 89.1(3) . . ?
O9 Cu1 S9 100.8(3) . . ?
O9 Cu1 O2 175.3(4) . . ?
O9 Cu1 O33 92.1(4) . . ?
O32 Cu1 S9 116.8(2) . . ?
O32 Cu1 O2 93.3(2) . . ?
O32 Cu1 O9 84.2(3) . . ?
O32 Cu1 O33 160.8(4) . . ?
O33 Cu1 S9 82.4(3) . . ?
O2 Cu1A S9A 76.6(2) . . ?
O2 Cu1A O32 84.5(2) . . ?
O9A Cu1A S9A 108.2(5) . . ?
O9A Cu1A O2 174.0(5) . . ?
O9A Cu1A O32 91.1(5) . . ?
O9A Cu1A O33A 91.9(7) . . ?
O32 Cu1A S9A 98.7(2) . . ?
O33A Cu1A S9A 81.2(5) . . ?
O33A Cu1A O2 92.4(5) . . ?
O33A Cu1A O32 176.8(5) . . ?
S8 Cu2 Cu12 92.35(5) . . ?
O7 Cu2 Cu12 41.89(13) . . ?
O7 Cu2 S8 94.09(14) . . ?
O7 Cu2 O27 82.43(17) . . ?
O7 Cu2 O30 85.91(18) . . ?
O14 Cu2 Cu12 133.43(14) . . ?
O14 Cu2 S8 82.57(13) . . ?
O14 Cu2 O7 174.37(19) . . ?
O14 Cu2 O27 93.52(18) . . ?
O14 Cu2 O30 97.74(18) . . ?
O14 Cu2 O31 90.16(19) . . ?
O27 Cu2 Cu12 41.22(13) . . ?
O27 Cu2 S8 98.20(13) . . ?
O27 Cu2 O30 85.71(17) . . ?
O30 Cu2 Cu12 90.28(12) . . ?
O30 Cu2 S8 176.06(13) . . ?
O31 Cu2 Cu12 135.25(15) . . ?
O31 Cu2 S8 82.58(13) . . ?
O31 Cu2 O7 93.91(19) . . ?
O31 Cu2 O27 176.30(19) . . ?
O31 Cu2 O30 93.49(18) . . ?
O3 Cu3 S12 81.88(13) . . ?
O6 Cu3 S12 83.54(12) . . ?
O6 Cu3 O3 87.86(17) . . ?
O13 Cu3 S12 94.33(16) . . ?
O13 Cu3 O3 89.76(18) . . ?
O13 Cu3 O6 177.0(2) . . ?
O13 Cu3 O18 89.5(2) . . ?
O18 Cu3 S12 113.79(17) . . ?
O18 Cu3 O3 164.3(2) . . ?
O18 Cu3 O6 93.33(18) . . ?
O20 Cu4 S5 80.7(4) . . ?
O20 Cu4 O28 87.5(4) . . ?
O28 Cu4 S5 99.04(19) . . ?
O38 Cu4 S5 81.6(3) . . ?
O38 Cu4 O20 88.7(4) . . ?
O38 Cu4 O28 176.0(3) . . ?
O39 Cu4 S5 111.0(4) . . ?
O39 Cu4 O20 168.3(5) . . ?
O39 Cu4 O28 90.9(3) . . ?
O39 Cu4 O38 92.6(4) . . ?
O20A Cu4A S5A 83.5(7) . . ?
O20A Cu4A O38A 90.4(7) . . ?
O28 Cu4A S5A 123.6(3) . . ?
O28 Cu4A O20A 93.0(7) . . ?
O28 Cu4A O38A 153.0(5) . . ?
O28 Cu4A O39A 88.1(5) . . ?
O38A Cu4A S5A 83.4(4) . . ?
O39A Cu4A S5A 94.0(5) . . ?
O39A Cu4A O20A 177.5(8) . . ?
O39A Cu4A O38A 89.5(6) . . ?
O8 Cu5 S2 107.7(2) . . ?
O22 Cu5 S2 83.00(15) . . ?
O22 Cu5 O8 88.6(2) . . ?
O26 Cu5 S2 94.22(17) . . ?
O26 Cu5 O8 95.7(2) . . ?
O26 Cu5 O22 175.5(2) . . ?
O26 Cu5 O31 88.7(2) . . ?
O31 Cu5 S2 82.56(14) . . ?
O31 Cu5 O8 168.4(3) . . ?
O31 Cu5 O22 87.39(19) . . ?
O4 Cu6 S11 116.6(5) . . ?
O4 Cu6 O33 90.9(6) . . ?
O4 Cu6 O38 161.0(6) . . ?
O19 Cu6 S11 97.3(3) . . ?
O19 Cu6 O4 86.4(6) . . ?
O19 Cu6 O33 177.2(5) . . ?
O19 Cu6 O38 90.9(4) . . ?
O33 Cu6 S11 83.1(3) . . ?
O33 Cu6 O38 91.9(4) . . ?
O38 Cu6 S11 82.4(2) . . ?
O4A Cu6A S11A 97.8(6) . . ?
O4A Cu6A O19A 85.4(8) . . ?
O4A Cu6A O33A 89.4(7) . . ?
O4A Cu6A O38A 178.7(7) . . ?
O19A Cu6A S11A 120.1(7) . . ?
O19A Cu6A O33A 156.9(8) . . ?
O19A Cu6A O38A 94.3(8) . . ?
O33A Cu6A S11A 82.9(5) . . ?
O33A Cu6A O38A 91.4(6) . . ?
O38A Cu6A S11A 81.2(4) . . ?
S1 Cu7 Cu10 100.66(4) . . ?
O3 Cu7 Cu10 133.83(13) . . ?
O3 Cu7 S1 82.43(12) . . ?
O3 Cu7 O10 173.86(19) . . ?
O3 Cu7 O25 92.86(18) . . ?
O10 Cu7 Cu10 40.89(12) . . ?
O10 Cu7 S1 101.20(12) . . ?
O23 Cu7 Cu10 134.82(13) . . ?
O23 Cu7 S1 82.09(12) . . ?
O23 Cu7 O3 91.35(18) . . ?
O23 Cu7 O10 94.05(18) . . ?
O23 Cu7 O25 173.93(18) . . ?
O25 Cu7 Cu10 41.20(13) . . ?
O25 Cu7 S1 102.79(14) . . ?
O25 Cu7 O10 81.53(18) . . ?
O12 Cu8 S4 118.48(15) . . ?
O12 Cu8 O23 159.2(2) . . ?
O12 Cu8 O29 93.80(18) . . ?
O16 Cu8 S4 94.95(16) . . ?
O16 Cu8 O12 88.7(2) . . ?
O16 Cu8 O23 90.68(18) . . ?
O16 Cu8 O29 177.1(2) . . ?
O23 Cu8 S4 82.31(13) . . ?
O29 Cu8 S4 82.57(13) . . ?
O29 Cu8 O23 87.47(17) . . ?
O14 Cu9 S3 82.02(13) . . ?
O14 Cu9 O24 89.08(19) . . ?
O15 Cu9 S3 100.70(15) . . ?
O15 Cu9 O14 90.14(19) . . ?
O15 Cu9 O24 176.8(2) . . ?
O24 Cu9 S3 82.22(16) . . ?
O40 Cu9 S3 109.5(3) . . ?
O40 Cu9 O14 168.4(3) . . ?
O40 Cu9 O15 89.4(2) . . ?
O40 Cu9 O24 90.7(2) . . ?
S10 Cu10 Cu7 97.02(5) . . ?
O2 Cu10 Cu7 133.96(14) . . ?
O2 Cu10 S10 81.21(14) . . ?
O2 Cu10 O20A 99.0(6) . . ?
O2 Cu10 O25 174.53(19) . . ?
O2 Cu10 O34 90.95(18) . . ?
O10 Cu10 Cu7 41.10(12) . . ?
O10 Cu10 S10 98.82(13) . . ?
O10 Cu10 O2 93.34(18) . . ?
O10 Cu10 O20A 165.8(6) . . ?
O10 Cu10 O25 81.19(17) . . ?
O10 Cu10 O34 88.80(17) . . ?
O20 Cu10 Cu7 135.1(4) . . ?
O20 Cu10 S10 85.4(3) . . ?
O20 Cu10 O2 90.8(4) . . ?
O20 Cu10 O10 174.5(4) . . ?
O20 Cu10 O25 94.6(4) . . ?
O20 Cu10 O34 87.5(3) . . ?
O20A Cu10 Cu7 125.5(6) . . ?
O20A Cu10 S10 76.4(6) . . ?
O20A Cu10 O34 97.8(6) . . ?
O25 Cu10 Cu7 40.65(13) . . ?
O25 Cu10 S10 99.73(13) . . ?
O25 Cu10 O20A 86.4(6) . . ?
O25 Cu10 O34 88.77(18) . . ?
O34 Cu10 Cu7 93.64(11) . . ?
O34 Cu10 S10 169.33(12) . . ?
O5 Cu11 S7 102.7(2) . . ?
O5 Cu11 O22 90.4(3) . . ?
O5 Cu11 O24 174.4(3) . . ?
O5 Cu11 O36 86.7(3) . . ?
O22 Cu11 S7 82.59(14) . . ?
O22 Cu11 O24 92.6(2) . . ?
O24 Cu11 S7 82.39(15) . . ?
O36 Cu11 S7 106.5(2) . . ?
O36 Cu11 O22 170.8(2) . . ?
O36 Cu11 O24 89.6(3) . . ?
S6 Cu12 Cu2 100.35(5) . . ?
O6 Cu12 Cu2 131.10(13) . . ?
O6 Cu12 S6 81.31(12) . . ?
O6 Cu12 O7 172.23(19) . . ?
O7 Cu12 Cu2 41.88(13) . . ?
O7 Cu12 S6 102.50(14) . . ?
O27 Cu12 Cu2 41.87(12) . . ?
O27 Cu12 S6 101.72(13) . . ?
O27 Cu12 O6 89.55(18) . . ?
O27 Cu12 O7 83.06(18) . . ?
O27 Cu12 O29 171.01(18) . . ?
O29 Cu12 Cu2 130.26(13) . . ?
O29 Cu12 S6 83.36(12) . . ?
O29 Cu12 O6 98.61(18) . . ?
O29 Cu12 O7 88.61(18) . . ?
C26 S1 Cu7 91.2(2) . . ?
C26 S1 C87 106.7(3) . . ?
C87 S1 Cu7 90.3(2) . . ?
C52 S2 Cu5 91.3(2) . . ?
C52 S2 C78 101.2(4) . . ?
C78 S2 Cu5 92.6(3) . . ?
C11 S3 Cu9 92.3(3) . . ?
C11 S3 C152 100.4(4) . . ?
C152 S3 Cu9 91.8(2) . . ?
C18 S4 Cu8 91.1(2) . . ?
C46 S4 Cu8 92.3(2) . . ?
C46 S4 C18 102.8(3) . . ?
C13 S5 Cu4 93.5(4) . . ?
C19 S5 Cu4 91.2(6) . . ?
C19 S5 C13 102.0(6) . . ?
C13A S5A Cu4A 91.9(8) . . ?
C19A S5A Cu4A 91.4(7) . . ?
C19A S5A C13A 104.0(10) . . ?
C97 S6 Cu12 91.2(2) . . ?
C170 S6 Cu12 93.2(2) . . ?
C170 S6 C97 100.4(3) . . ?
C32 S7 Cu11 92.9(2) . . ?
C32 S7 C172 101.1(4) . . ?
C172 S7 Cu11 93.3(3) . . ?
C28 S8 Cu2 89.7(2) . . ?
C156 S8 Cu2 90.5(2) . . ?
C156 S8 C28 107.2(3) . . ?
C15 S9 Cu1 92.1(5) . . ?
C147 S9 Cu1 89.3(3) . . ?
C147 S9 C15 100.6(6) . . ?
C15A S9A Cu1A 92.1(10) . . ?
C15A S9A C147 104.2(9) . . ?
C147 S9A Cu1A 96.7(3) . . ?
C1O S10 Cu10 99.1(9) . . ?
C1O S10 C24 102.3(12) . . ?
C24 S10 Cu10 92.3(2) . . ?
C24 S10 C111 100.8(6) . . ?
C111 S10 Cu10 88.1(5) . . ?
C77 S11 Cu6 92.4(4) . . ?
C121 S11 Cu6 92.0(4) . . ?
C121 S11 C77 102.8(7) . . ?
C1D S11A Cu6A 92.7(7) . . ?
C1D S11A C77A 102.0(11) . . ?
C77A S11A Cu6A 93.2(7) . . ?
C30 S12 Cu3 91.7(2) . . ?
C30 S12 C45 103.0(3) . . ?
C45 S12 Cu3 91.5(2) . . ?
O15 P1 O18 110.6(3) . . ?
O15 P1 O27 112.8(3) . . ?
O15 P1 C80 109.5(4) . . ?
O18 P1 O27 110.5(3) . . ?
O18 P1 C80 107.7(4) . . ?
O27 P1 C80 105.4(3) . . ?
O5 P2 O21 107.2(5) . . ?
O5 P2 C125 108.9(4) . . ?
O8 P2 O5 116.8(4) . . ?
O8 P2 O21 111.3(4) . . ?
O8 P2 C125 106.7(5) . . ?
O21 P2 C125 105.2(5) . . ?
O4 P3 C4 106.5(8) . . ?
O9 P3 O4 111.4(7) . . ?
O9 P3 O35 110.8(5) . . ?
O9 P3 C4 108.5(5) . . ?
O35 P3 O4 112.6(8) . . ?
O35 P3 C4 106.9(6) . . ?
O4A P3A O9A 117.3(11) . . ?
O4A P3A C4A 107.6(12) . . ?
O9A P3A C4A 105.1(11) . . ?
O35A P3A O4A 107.5(13) . . ?
O35A P3A O9A 112.6(13) . . ?
O35A P3A C4A 106.1(11) . . ?
O10 P4 C38 106.8(3) . . ?
O16 P4 O10 111.3(2) . . ?
O16 P4 C38 107.7(3) . . ?
O32 P4 O10 111.6(3) . . ?
O32 P4 O16 110.9(3) . . ?
O32 P4 C38 108.3(3) . . ?
O11 P5 C49 104.9(6) . . ?
O36 P5 O11 110.5(5) . . ?
O36 P5 C49 109.1(4) . . ?
O40 P5 O11 109.6(4) . . ?
O40 P5 O36 113.5(4) . . ?
O40 P5 C49 108.9(5) . . ?
O7 P6 C55 107.2(3) . . ?
O12 P6 O7 110.9(3) . . ?
O12 P6 C55 105.6(3) . . ?
O26 P6 O7 112.0(3) . . ?
O26 P6 O12 110.8(3) . . ?
O26 P6 C55 109.9(3) . . ?
O19 P7 C5 105.8(6) . . ?
O37 P7 O19 108.7(6) . . ?
O37 P7 O39 114.2(6) . . ?
O37 P7 C5 106.8(6) . . ?
O39 P7 O19 112.8(6) . . ?
O39 P7 C5 108.0(6) . . ?
O19A P7A C5A 104.1(13) . . ?
O37A P7A O19A 105.2(11) . . ?
O37A P7A O39A 116.7(11) . . ?
O37A P7A C5A 104.5(13) . . ?
O39A P7A O19A 112.1(10) . . ?
O39A P7A C5A 113.0(11) . . ?
O13 P8 O25 111.6(2) . . ?
O13 P8 O28 110.0(3) . . ?
O13 P8 C54 108.6(3) . . ?
O25 P8 C54 106.4(3) . . ?
O28 P8 O25 111.8(3) . . ?
O28 P8 C54 108.3(3) . . ?
Cu10 O2 Cu1 115.2(2) . . ?
Cu10 O2 Cu1A 101.9(2) . . ?
C99 O2 Cu1 116.8(4) . . ?
C99 O2 Cu1A 133.8(5) . . ?
C99 O2 Cu10 123.2(4) . . ?
Cu7 O3 Cu3 109.35(19) . . ?
C22 O3 Cu3 121.3(4) . . ?
C22 O3 Cu7 123.0(4) . . ?
P3 O4 Cu6 129.8(11) . . ?
P3A O4A Cu6A 127.8(10) . . ?
P2 O5 Cu11 127.3(4) . . ?
Cu3 O6 Cu12 113.01(19) . . ?
C20 O6 Cu3 121.5(4) . . ?
C20 O6 Cu12 124.7(4) . . ?
Cu2 O7 Cu12 96.22(19) . . ?
P6 O7 Cu2 130.0(3) . . ?
P6 O7 Cu12 128.6(2) . . ?
P2 O8 Cu5 127.6(3) . . ?
P3 O9 Cu1 125.8(6) . . ?
P3A O9A Cu1A 124.3(10) . . ?
Cu10 O10 Cu7 98.01(19) . . ?
P4 O10 Cu7 134.1(2) . . ?
P4 O10 Cu10 126.3(2) . . ?
P5 O11 H11 109.5 . . ?
P6 O12 Cu8 127.7(3) . . ?
P8 O13 Cu3 132.0(3) . . ?
Cu2 O14 Cu9 110.06(18) . . ?
C154 O14 Cu2 122.8(4) . . ?
C154 O14 Cu9 122.5(4) . . ?
P1 O15 Cu9 136.9(3) . . ?
P4 O16 Cu8 132.2(3) . . ?
C107 O17 H17 109.5 . . ?
P1 O18 Cu3 129.4(3) . . ?
P7 O19 Cu6 132.0(6) . . ?
P7A O19A Cu6A 131.4(12) . . ?
Cu10 O20 Cu4 110.2(5) . . ?
C103 O20 Cu4 124.3(10) . . ?
C103 O20 Cu10 123.4(9) . . ?
Cu4A O20A Cu10 113.8(10) . . ?
C1N O20A Cu4A 124.6(19) . . ?
C1N O20A Cu10 121.5(17) . . ?
P2 O21 H21 109.7 . . ?
Cu11 O22 Cu5 115.6(2) . . ?
C58 O22 Cu5 120.5(5) . . ?
C58 O22 Cu11 123.0(5) . . ?
Cu7 O23 Cu8 108.61(19) . . ?
C16 O23 Cu7 123.1(3) . . ?
C16 O23 Cu8 120.4(4) . . ?
Cu9 O24 Cu11 115.0(2) . . ?
C43 O24 Cu9 122.5(5) . . ?
C43 O24 Cu11 121.4(5) . . ?
Cu7 O25 Cu10 98.15(19) . . ?
P8 O25 Cu7 134.9(2) . . ?
P8 O25 Cu10 125.7(3) . . ?
P6 O26 Cu5 136.9(3) . . ?
Cu12 O27 Cu2 96.91(19) . . ?
P1 O27 Cu2 130.1(3) . . ?
P1 O27 Cu12 130.8(2) . . ?
P8 O28 Cu4 133.5(3) . . ?
P8 O28 Cu4A 126.6(3) . . ?
Cu12 O29 Cu8 114.07(19) . . ?
C95 O29 Cu8 123.0(4) . . ?
C95 O29 Cu12 122.7(4) . . ?
C1 O30 Cu2 134.9(4) . . ?
Cu2 O31 Cu5 108.20(19) . . ?
C23 O31 Cu2 121.7(4) . . ?
C23 O31 Cu5 120.4(4) . . ?
P4 O32 Cu1 133.5(3) . . ?
P4 O32 Cu1A 132.4(3) . . ?
Cu6 O33 Cu1 113.9(4) . . ?
C72 O33 Cu1 122.6(10) . . ?
C72 O33 Cu6 122.9(10) . . ?
Cu6A O33A Cu1A 113.2(7) . . ?
C72A O33A Cu1A 123.7(14) . . ?
C72A O33A Cu6A 122.5(14) . . ?
C62 O34 Cu10 131.5(4) . . ?
P5 O36 Cu11 128.1(4) . . ?
Cu4 O38 Cu6 111.1(4) . . ?
C129 O38 Cu4 121.4(9) . . ?
C129 O38 Cu6 121.8(9) . . ?
Cu4A O38A Cu6A 111.0(7) . . ?
C1J O38A Cu4A 121.9(15) . . ?
C1J O38A Cu6A 119.6(15) . . ?
P7 O39 Cu4 131.7(6) . . ?
P7A O39A Cu4A 126.8(10) . . ?
P5 O40 Cu9 128.3(4) . . ?
O30 C1 C34 139.0(6) . . ?
O30 C1 C107 131.9(7) . . ?
C107 C1 C34 89.0(5) . . ?
C1E C1A C1C 123.1(19) . . ?
C1E C1A C94A 120(2) . . ?
C94A C1A C1C 117(2) . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1C C1B H1BA 109.5 . . ?
C1C C1B H1BB 109.5 . . ?
C1C C1B H1BC 109.5 . . ?
C1B C1C C1A 106(2) . . ?
C9A C1C C1A 108(2) . . ?
C9A C1C C1B 110(2) . . ?
C173 C1C C1A 113(2) . . ?
C173 C1C C1B 114(2) . . ?
C173 C1C C9A 106(3) . . ?
C1E C1D S11A 119.8(16) . . ?
C1E C1D C72A 121(2) . . ?
C72A C1D S11A 119.3(16) . . ?
C1A C1E C1D 124(2) . . ?
C1A C1E H1E 118.0 . . ?
C1D C1E H1E 118.0 . . ?
C1H C1F H1F 119.2 . . ?
C1H C1F C77A 122(3) . . ?
C77A C1F H1F 119.2 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C1I C1G H1GA 109.5 . . ?
C1I C1G H1GB 109.5 . . ?
C1I C1G H1GC 109.5 . . ?
C1F C1H C1I 125(2) . . ?
C1F C1H C37A 119(2) . . ?
C37A C1H C1I 117(2) . . ?
C1G C1I C1H 99(2) . . ?
C1G C1I C83A 96(2) . . ?
C21A C1I C1G 99(2) . . ?
C21A C1I C1H 103(2) . . ?
C21A C1I C83A 158(3) . . ?
C83A C1I C1H 91.1(19) . . ?
O38A C1J C19A 116(2) . . ?
C77A C1J O38A 126(3) . . ?
C77A C1J C19A 118(2) . . ?
O20A C1N C13A 116(2) . . ?
C1O C1N O20A 123(2) . . ?
C1O C1N C13A 120(2) . . ?
C1N C1O S10 119(2) . . ?
C1N C1O C1P 117(3) . . ?
C1P C1O S10 123.2(18) . . ?
C1O C1P H1P 118.8 . . ?
C27A C1P C1O 122(2) . . ?
C27A C1P H1P 118.8 . . ?
C13A C1Q H1Q 120.3 . . ?
C27A C1Q H1Q 120.3 . . ?
C27A C1Q C13A 119(2) . . ?
C1S C1R C1T 112.3(15) . . ?
C1S C1R C27A 104.0(18) . . ?
C1S C1R C85A 112.5(15) . . ?
C1T C1R C27A 105.5(18) . . ?
C85A C1R C1T 111.2(15) . . ?
C85A C1R C27A 111.0(17) . . ?
C1R C1S H1SA 109.5 . . ?
C1R C1S H1SB 109.5 . . ?
C1R C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1R C1T H1TA 109.5 . . ?
C1R C1T H1TB 109.5 . . ?
C1R C1T H1TC 109.5 . . ?
H1TA C1T H1TB 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C123 C2 H2A 109.5 . . ?
C123 C2 H2B 109.5 . . ?
C123 C2 H2C 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C123 C2A H2AA 109.5 . . ?
C123 C2A H2AB 109.5 . . ?
C123 C2A H2AC 109.5 . . ?
C47 C3 H3 120.9 . . ?
C49 C3 H3 120.9 . . ?
C49 C3 C47 118.2(13) . . ?
C6 C4 P3 118.3(6) . . ?
C6 C4 C14 120.0 . . ?
C14 C4 P3 121.7(6) . . ?
C4 C6 H6 120.0 . . ?
C8 C6 C4 120.0 . . ?
C8 C6 H6 120.0 . . ?
C6 C8 H8 120.0 . . ?
C6 C8 C10 120.0 . . ?
C10 C8 H8 120.0 . . ?
C8 C10 H10 120.0 . . ?
C8 C10 C12 120.0 . . ?
C12 C10 H10 120.0 . . ?
C10 C12 H12 120.0 . . ?
C14 C12 C10 120.0 . . ?
C14 C12 H12 120.0 . . ?
C4 C14 H14 120.0 . . ?
C12 C14 C4 120.0 . . ?
C12 C14 H14 120.0 . . ?
C6A C4A P3A 118.5(12) . . ?
C6A C4A C14A 120.0 . . ?
C14A C4A P3A 121.4(12) . . ?
C4A C6A H6A 120.0 . . ?
C4A C6A C8A 120.0 . . ?
C8A C6A H6A 120.0 . . ?
C6A C8A H8A 120.0 . . ?
C6A C8A C10A 120.0 . . ?
C10A C8A H8A 120.0 . . ?
C8A C10A H10A 120.0 . . ?
C12A C10A C8A 120.0 . . ?
C12A C10A H10A 120.0 . . ?
C10A C12A H12A 120.0 . . ?
C14A C12A C10A 120.0 . . ?
C14A C12A H12A 120.0 . . ?
C4A C14A H14A 120.0 . . ?
C12A C14A C4A 120.0 . . ?
C12A C14A H14A 120.0 . . ?
C161 C5 P7 117.0(7) . . ?
C161 C5 C165 120.0 . . ?
C165 C5 P7 123.0(7) . . ?
C5 C161 H161 120.0 . . ?
C81 C161 C5 120.0 . . ?
C81 C161 H161 120.0 . . ?
C161 C81 H81 120.0 . . ?
C163 C81 C161 120.0 . . ?
C163 C81 H81 120.0 . . ?
C81 C163 H163 120.0 . . ?
C81 C163 C41 120.0 . . ?
C41 C163 H163 120.0 . . ?
C163 C41 H41 120.0 . . ?
C163 C41 C165 120.0 . . ?
C165 C41 H41 120.0 . . ?
C5 C165 H165 120.0 . . ?
C41 C165 C5 120.0 . . ?
C41 C165 H165 120.0 . . ?
C1M C5A P7A 114.9(17) . . ?
C1M C5A C1K 120.0 . . ?
C1K C5A P7A 125.1(17) . . ?
C5A C1M H1M 120.0 . . ?
C81A C1M C5A 120.0 . . ?
C81A C1M H1M 120.0 . . ?
C1M C81A H81A 120.0 . . ?
C1M C81A C1L 120.0 . . ?
C1L C81A H81A 120.0 . . ?
C81A C1L H1L 120.0 . . ?
C81A C1L C41A 120.0 . . ?
C41A C1L H1L 120.0 . . ?
C1L C41A H41A 120.0 . . ?
C1K C41A C1L 120.0 . . ?
C1K C41A H41A 120.0 . . ?
C5A C1K H1K 120.0 . . ?
C41A C1K C5A 120.0 . . ?
C41A C1K H1K 120.0 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C117 C7 H7A 109.5 . . ?
C117 C7 H7B 109.5 . . ?
C117 C7 H7C 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C117 C7A H7AA 109.5 . . ?
C117 C7A H7AB 109.5 . . ?
C117 C7A H7AC 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C136 C9 H9A 109.5 . . ?
C136 C9 H9B 109.5 . . ?
C136 C9 H9C 109.5 . . ?
C1C C9A H9AA 109.5 . . ?
C1C C9A H9AB 109.5 . . ?
C1C C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C43 C11 S3 121.5(6) . . ?
C43 C11 C89 121.0(7) . . ?
C89 C11 S3 117.4(6) . . ?
C103 C13 S5 119.4(10) . . ?
C105 C13 S5 120.3(11) . . ?
C105 C13 C103 120.2(14) . . ?
C1N C13A S5A 123.6(18) . . ?
C1Q C13A S5A 116.0(19) . . ?
C1Q C13A C1N 120(2) . . ?
C72 C15 S9 119.4(10) . . ?
C94 C15 S9 115.3(12) . . ?
C94 C15 C72 125.3(14) . . ?
C72A C15A S9A 122.7(18) . . ?
C72A C15A C94A 120(2) . . ?
C94A C15A S9A 118(2) . . ?
O23 C16 C18 122.0(5) . . ?
O23 C16 C26 121.2(6) . . ?
C18 C16 C26 116.8(6) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C139 C17 H17A 109.5 . . ?
C139 C17 H17B 109.5 . . ?
C139 C17 H17C 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C139 C17A H17D 110.8 . . ?
C139 C17A H17E 107.7 . . ?
C139 C17A H17F 109.9 . . ?
C16 C18 S4 120.0(5) . . ?
C40 C18 S4 117.8(5) . . ?
C40 C18 C16 122.2(6) . . ?
C37 C19 S5 117.8(13) . . ?
C129 C19 S5 121.7(9) . . ?
C129 C19 C37 120.3(13) . . ?
C1J C19A S5A 123.5(16) . . ?
C37A C19A S5A 120.2(18) . . ?
C37A C19A C1J 116(2) . . ?
O6 C20 C30 123.0(5) . . ?
O6 C20 C170 120.7(5) . . ?
C30 C20 C170 116.2(5) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C159 C21 H21A 109.5 . . ?
C159 C21 H21B 109.5 . . ?
C159 C21 H21C 109.5 . . ?
C1I C21A H21D 109.5 . . ?
C1I C21A H21E 109.5 . . ?
C1I C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
O3 C22 C45 121.3(6) . . ?
O3 C22 C87 121.8(6) . . ?
C45 C22 C87 116.8(6) . . ?
O31 C23 C28 122.0(6) . . ?
O31 C23 C52 121.7(7) . . ?
C28 C23 C52 116.4(6) . . ?
C70 C24 S10 117.9(6) . . ?
C70 C24 C99 122.0(7) . . ?
C99 C24 S10 120.1(5) . . ?
C49 C25 H25 120.4 . . ?
C49 C25 C91 119.2(12) . . ?
C91 C25 H25 120.4 . . ?
C16 C26 S1 120.5(5) . . ?
C50 C26 S1 118.8(5) . . ?
C50 C26 C16 120.1(6) . . ?
C105 C27 C135 125.6(15) . . ?
C109 C27 C105 117.0(14) . . ?
C109 C27 C135 117.3(17) . . ?
C1P C27A C1R 115.7(19) . . ?
C1Q C27A C1P 120(2) . . ?
C1Q C27A C1R 124.6(19) . . ?
C23 C28 S8 120.8(5) . . ?
C51 C28 S8 118.1(6) . . ?
C51 C28 C23 120.5(7) . . ?
C96 C29 H29 120.2 . . ?
C96 C29 C98 119.7(9) . . ?
C98 C29 H29 120.2 . . ?
C20 C30 S12 119.9(5) . . ?
C113 C30 S12 118.8(5) . . ?
C113 C30 C20 121.3(6) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C137 C31 H31A 109.5 . . ?
C137 C31 H31B 109.5 . . ?
C137 C31 H31C 109.5 . . ?
C42 C32 S7 117.4(6) . . ?
C42 C32 C58 122.6(8) . . ?
C58 C32 S7 120.0(6) . . ?
C131 C33 H33 117.5 . . ?
C131 C33 C147 125.0(8) . . ?
C147 C33 H33 117.5 . . ?
O1 C34 C1 136.6(6) . . ?
O1 C34 C62 135.3(6) . . ?
C62 C34 C1 88.0(5) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C116 C35 H35A 109.5 . . ?
C116 C35 H35B 109.5 . . ?
C116 C35 H35C 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C116 C35A H35D 108.4 . . ?
C116 C35A H35E 110.0 . . ?
C116 C35A H35F 110.1 . . ?
C76 C36 H36 118.5 . . ?
C87 C36 H36 118.5 . . ?
C87 C36 C76 123.0(7) . . ?
C19 C37 H37 119.3 . . ?
C153 C37 C19 121.4(15) . . ?
C153 C37 H37 119.3 . . ?
C1H C37A H37A 118.6 . . ?
C19A C37A C1H 123(2) . . ?
C19A C37A H37A 118.6 . . ?
C101 C38 P4 122.6(6) . . ?
C101 C38 C114 118.9(8) . . ?
C114 C38 P4 118.5(7) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C127 C39 H39A 109.5 . . ?
C127 C39 H39B 109.5 . . ?
C127 C39 H39C 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C127 C39A H39D 109.5 . . ?
C127 C39A H39E 109.5 . . ?
C127 C39A H39F 109.5 . . ?
C18 C40 H40 119.0 . . ?
C18 C40 C44 121.9(7) . . ?
C44 C40 H40 119.0 . . ?
C32 C42 H42 118.9 . . ?
C66 C42 C32 122.3(8) . . ?
C66 C42 H42 118.9 . . ?
O24 C43 C11 121.2(7) . . ?
O24 C43 C172 122.2(7) . . ?
C11 C43 C172 116.5(7) . . ?
C40 C44 C50 116.3(6) . . ?
C40 C44 C123 121.2(7) . . ?
C50 C44 C123 122.5(6) . . ?
C22 C45 S12 121.0(5) . . ?
C56 C45 S12 117.7(5) . . ?
C56 C45 C22 121.2(6) . . ?
C88 C46 S4 119.3(6) . . ?
C88 C46 C95 120.4(6) . . ?
C95 C46 S4 120.2(5) . . ?
C3 C47 H47 120.3 . . ?
C93 C47 C3 119.3(14) . . ?
C93 C47 H47 120.3 . . ?
C53 C48 C113 116.7(6) . . ?
C53 C48 C127 122.9(7) . . ?
C113 C48 C127 120.4(7) . . ?
C3 C49 P5 118.1(10) . . ?
C25 C49 P5 120.6(9) . . ?
C25 C49 C3 121.3(13) . . ?
C26 C50 C44 122.7(6) . . ?
C26 C50 H50 118.7 . . ?
C44 C50 H50 118.7 . . ?
C28 C51 H51 119.2 . . ?
C28 C51 C102 121.6(8) . . ?
C102 C51 H51 119.2 . . ?
C23 C52 S2 119.8(6) . . ?
C84 C52 S2 117.9(7) . . ?
C84 C52 C23 122.1(8) . . ?
C48 C53 H53 118.3 . . ?
C48 C53 C170 123.3(6) . . ?
C170 C53 H53 118.3 . . ?
C90 C54 P8 119.3(6) . . ?
C92 C54 P8 120.9(6) . . ?
C92 C54 C90 119.8(7) . . ?
C74 C55 P6 119.8(6) . . ?
C74 C55 C82 118.1(8) . . ?
C82 C55 P6 122.0(6) . . ?
C45 C56 H56 119.0 . . ?
C45 C56 C76 121.9(7) . . ?
C76 C56 H56 119.0 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C117 C57 H57A 109.5 . . ?
C117 C57 H57B 109.5 . . ?
C117 C57 H57C 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C117 C57A H57D 109.5 . . ?
C117 C57A H57E 109.5 . . ?
C117 C57A H57F 109.5 . . ?
O22 C58 C32 121.2(7) . . ?
O22 C58 C78 124.0(7) . . ?
C78 C58 C32 114.7(6) . . ?
C119 C59 H59 119.0 . . ?
C156 C59 H59 119.0 . . ?
C156 C59 C119 122.0(8) . . ?
C97 C60 H60 117.9 . . ?
C108 C60 H60 117.9 . . ?
C108 C60 C97 124.1(7) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C137 C61 H61A 109.5 . . ?
C137 C61 H61B 109.5 . . ?
C137 C61 H61C 109.5 . . ?
O34 C62 C34 139.5(7) . . ?
O34 C62 C107 131.8(6) . . ?
C107 C62 C34 88.7(5) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C137 C63 H63A 109.5 . . ?
C137 C63 H63B 109.5 . . ?
C137 C63 H63C 109.5 . . ?
C80 C64 H64 118.4 . . ?
C126 C64 H64 118.4 . . ?
C126 C64 C80 123.3(10) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C123 C65 H65A 109.5 . . ?
C123 C65 H65B 109.5 . . ?
C123 C65 H65C 109.5 . . ?
H65D C65A H65E 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C123 C65A H65D 109.5 . . ?
C123 C65A H65E 109.5 . . ?
C123 C65A H65F 109.5 . . ?
C42 C66 C104 116.7(7) . . ?
C42 C66 C117 121.1(8) . . ?
C104 C66 C117 122.0(9) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C116 C67 H67A 109.5 . . ?
C116 C67 H67B 109.5 . . ?
C116 C67 H67C 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C116 C67A H67D 109.5 . . ?
C116 C67A H67E 109.5 . . ?
C116 C67A H67F 109.5 . . ?
C86 C68 H68 119.7 . . ?
C92 C68 H68 119.7 . . ?
C92 C68 C86 120.7(9) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C139 C69 H69A 109.5 . . ?
C139 C69 H69B 109.5 . . ?
C139 C69 H69C 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C139 C69A H69D 108.5 . . ?
C139 C69A H69E 110.3 . . ?
C139 C69A H69F 109.6 . . ?
C24 C70 H70 119.2 . . ?
C24 C70 C131 121.7(9) . . ?
C131 C70 H70 119.2 . . ?
C110 C71 H71 119.5 . . ?
C110 C71 C114 121.0(10) . . ?
C114 C71 H71 119.5 . . ?
O33 C72 C15 123.4(12) . . ?
O33 C72 C121 121.5(16) . . ?
C15 C72 C121 114.8(13) . . ?
O33A C72A C1D 123(2) . . ?
O33A C72A C15A 120(2) . . ?
C15A C72A C1D 117.1(19) . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C116 C73 H73A 109.5 . . ?
C116 C73 H73B 109.5 . . ?
C116 C73 H73C 109.5 . . ?
H73D C73A H73E 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C116 C73A H73D 109.5 . . ?
C116 C73A H73E 109.5 . . ?
C116 C73A H73F 109.5 . . ?
C55 C74 H74 119.5 . . ?
C96 C74 C55 121.1(8) . . ?
C96 C74 H74 119.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C123 C75 H75A 109.5 . . ?
C123 C75 H75B 109.5 . . ?
C123 C75 H75C 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C123 C75A H75D 109.5 . . ?
C123 C75A H75E 109.5 . . ?
C123 C75A H75F 109.5 . . ?
C36 C76 C56 116.3(7) . . ?
C36 C76 C116 124.6(8) . . ?
C56 C76 C116 119.0(8) . . ?
C129 C77 S11 119.2(11) . . ?
C141 C77 S11 119.3(12) . . ?
C141 C77 C129 121.4(17) . . ?
C1F C77A S11A 120(2) . . ?
C1J C77A S11A 118(2) . . ?
C1J C77A C1F 123(3) . . ?
C58 C78 S2 119.8(5) . . ?
C58 C78 C104 122.5(7) . . ?
C104 C78 S2 117.5(7) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C127 C79 H79A 109.5 . . ?
C127 C79 H79B 109.5 . . ?
C127 C79 H79C 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C127 C79A H79D 109.5 . . ?
C127 C79A H79E 109.5 . . ?
C127 C79A H79F 109.5 . . ?
C64 C80 P1 123.2(7) . . ?
C64 C80 C124 120.4(8) . . ?
C124 C80 P1 114.1(7) . . ?
C55 C82 H82 119.4 . . ?
C98 C82 C55 121.2(8) . . ?
C98 C82 H82 119.4 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C159 C83 H83A 109.5 . . ?
C159 C83 H83B 109.5 . . ?
C159 C83 H83C 109.5 . . ?
C1I C83A H83D 109.5 . . ?
C1I C83A H83E 109.5 . . ?
C1I C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C52 C84 H84 119.3 . . ?
C52 C84 C102 121.5(8) . . ?
C102 C84 H84 119.3 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C135 C85 H85A 109.5 . . ?
C135 C85 H85B 109.5 . . ?
C135 C85 H85C 109.5 . . ?
C1R C85A H85D 109.5 . . ?
C1R C85A H85E 109.5 . . ?
C1R C85A H85F 109.5 . . ?
H85D C85A H85E 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C68 C86 H86 119.9 . . ?
C100 C86 C68 120.1(9) . . ?
C100 C86 H86 119.9 . . ?
C22 C87 S1 120.7(5) . . ?
C36 C87 S1 118.1(5) . . ?
C36 C87 C22 120.6(6) . . ?
C46 C88 H88 119.2 . . ?
C46 C88 C108 121.6(8) . . ?
C108 C88 H88 119.2 . . ?
C11 C89 H89 119.2 . . ?
C166 C89 C11 121.6(8) . . ?
C166 C89 H89 119.2 . . ?
C54 C90 H90 120.3 . . ?
C54 C90 C100 119.3(9) . . ?
C100 C90 H90 120.3 . . ?
C25 C91 H91 120.8 . . ?
C93 C91 C25 118.5(13) . . ?
C93 C91 H91 120.8 . . ?
C54 C92 H92 120.0 . . ?
C68 C92 C54 120.0(8) . . ?
C68 C92 H92 120.0 . . ?
C47 C93 C91 123.4(16) . . ?
C47 C93 H93 118.3 . . ?
C91 C93 H93 118.3 . . ?
C15 C94 H94 120.9 . . ?
C15 C94 C118 118.2(15) . . ?
C118 C94 H94 120.9 . . ?
C1A C94A H94A 120.7 . . ?
C15A C94A C1A 119(2) . . ?
C15A C94A H94A 120.7 . . ?
O29 C95 C46 121.9(6) . . ?
O29 C95 C97 121.2(6) . . ?
C46 C95 C97 116.9(6) . . ?
C29 C96 C74 120.5(8) . . ?
C29 C96 H96 119.7 . . ?
C74 C96 H96 119.7 . . ?
C60 C97 S6 118.5(5) . . ?
C60 C97 C95 120.0(7) . . ?
C95 C97 S6 121.6(5) . . ?
C29 C98 H98 120.3 . . ?
C82 C98 C29 119.3(9) . . ?
C82 C98 H98 120.3 . . ?
O2 C99 C24 122.4(6) . . ?
O2 C99 C147 121.1(7) . . ?
C24 C99 C147 116.4(7) . . ?
C86 C100 C90 120.1(9) . . ?
C86 C100 H100 119.9 . . ?
C90 C100 H100 119.9 . . ?
C38 C101 H101 119.2 . . ?
C38 C101 C106 121.6(9) . . ?
C106 C101 H101 119.2 . . ?
C51 C102 C133 121.7(10) . . ?
C84 C102 C51 117.8(7) . . ?
C84 C102 C133 120.2(9) . . ?
O20 C103 C13 121.5(12) . . ?
O20 C103 C111 121.5(13) . . ?
C111 C103 C13 117.0(14) . . ?
C66 C104 C78 121.1(9) . . ?
C66 C104 H104 119.5 . . ?
C78 C104 H104 119.5 . . ?
C13 C105 C27 123.7(14) . . ?
C13 C105 H105 118.2 . . ?
C27 C105 H105 118.2 . . ?
C101 C106 H106 120.5 . . ?
C110 C106 C101 119.1(10) . . ?
C110 C106 H106 120.5 . . ?
O17 C107 C1 130.6(7) . . ?
O17 C107 C62 134.8(6) . . ?
C1 C107 C62 94.2(6) . . ?
C60 C108 C88 116.9(7) . . ?
C60 C108 C137 121.2(8) . . ?
C88 C108 C137 120.9(8) . . ?
C27 C109 H109 119.4 . . ?
C27 C109 C111 121.2(15) . . ?
C111 C109 H109 119.4 . . ?
C71 C110 C106 121.0(10) . . ?
C71 C110 H110 119.5 . . ?
C106 C110 H110 119.5 . . ?
C103 C111 S10 120.9(11) . . ?
C109 C111 S10 118.3(12) . . ?
C109 C111 C103 120.8(15) . . ?
C118 C112 H112 119.7 . . ?
C121 C112 H112 119.7 . . ?
C121 C112 C118 120.7(14) . . ?
C30 C113 C48 121.7(7) . . ?
C30 C113 H113 119.1 . . ?
C48 C113 H113 119.1 . . ?
C38 C114 C71 118.4(10) . . ?
C38 C114 H114 120.8 . . ?
C71 C114 H114 120.8 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C117 C115 H11A 109.5 . . ?
C117 C115 H11B 109.5 . . ?
C117 C115 H11C 109.5 . . ?
C35 C116 C67 115.9(12) . . ?
C35 C116 C73 106.4(13) . . ?
C35 C116 C76 110.0(9) . . ?
C35A C116 C67A 93(3) . . ?
C35A C116 C76 115(2) . . ?
C67 C116 C73 100.8(11) . . ?
C67 C116 C76 112.5(9) . . ?
C73A C116 C35A 116(3) . . ?
C73A C116 C67A 127(3) . . ?
C73A C116 C76 108.5(19) . . ?
C76 C116 C67A 96.5(18) . . ?
C76 C116 C73 110.6(10) . . ?
C7 C117 C57 110(3) . . ?
C7A C117 C57A 112.8(14) . . ?
C7A C117 C66 110.1(12) . . ?
C7A C117 C175 110.6(13) . . ?
C57A C117 C66 112.7(10) . . ?
C57A C117 C175 104.4(16) . . ?
C66 C117 C7 99.2(18) . . ?
C66 C117 C57 105(2) . . ?
C66 C117 C175 105.8(10) . . ?
C115 C117 C7 115(3) . . ?
C115 C117 C57 118(3) . . ?
C115 C117 C66 108(2) . . ?
C94 C118 C136 121.5(16) . . ?
C112 C118 C94 117.6(13) . . ?
C112 C118 C136 120.7(16) . . ?
C59 C119 C144 124.1(9) . . ?
C150 C119 C59 117.5(8) . . ?
C150 C119 C144 117.7(10) . . ?
C125 C120 H120 117.4 . . ?
C134 C120 H120 117.4 . . ?
C134 C120 C125 125.3(13) . . ?
C72 C121 S11 120.4(11) . . ?
C112 C121 S11 116.3(11) . . ?
C112 C121 C72 123.0(15) . . ?
C128 C122 H122 121.4 . . ?
C149 C122 H122 121.4 . . ?
C149 C122 C128 117.2(13) . . ?
C44 C123 C2 108.3(9) . . ?
C44 C123 C2A 112.2(12) . . ?
C65 C123 C2 100.5(13) . . ?
C65 C123 C44 111.0(8) . . ?
C65 C123 C75 117.2(13) . . ?
C65A C123 C2A 106.5(17) . . ?
C65A C123 C44 107.5(14) . . ?
C65A C123 C75A 112.2(19) . . ?
C75 C123 C2 101.5(13) . . ?
C75 C123 C44 116.1(10) . . ?
C75A C123 C2A 112(2) . . ?
C75A C123 C44 106.5(12) . . ?
C80 C124 H124 120.0 . . ?
C142 C124 C80 120.0(11) . . ?
C142 C124 H124 120.0 . . ?
C120 C125 P2 122.9(8) . . ?
C120 C125 C128 116.1(11) . . ?
C128 C125 P2 121.0(10) . . ?
C64 C126 H126 122.8 . . ?
C64 C126 C151 114.3(11) . . ?
C151 C126 H126 122.8 . . ?
C39A C127 C48 115.4(15) . . ?
C39A C127 C79A 114(2) . . ?
C39A C127 C174 110(2) . . ?
C48 C127 C39 109.1(9) . . ?
C48 C127 C79A 109.6(10) . . ?
C48 C127 C157 110.9(10) . . ?
C48 C127 C174 102.1(11) . . ?
C79 C127 C39 111.6(14) . . ?
C79 C127 C48 113.1(13) . . ?
C79 C127 C157 107.5(15) . . ?
C79A C127 C174 105(2) . . ?
C157 C127 C39 104.4(18) . . ?
C122 C128 H128 119.3 . . ?
C125 C128 C122 121.5(13) . . ?
C125 C128 H128 119.3 . . ?
O38 C129 C19 121.3(11) . . ?
O38 C129 C77 122.0(14) . . ?
C77 C129 C19 116.7(12) . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C136 C130 H13A 109.5 . . ?
C136 C130 H13B 109.5 . . ?
C136 C130 H13C 109.5 . . ?
C33 C131 C70 116.2(8) . . ?
C33 C131 C139 122.9(10) . . ?
C70 C131 C139 120.8(10) . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C136 C132 H13D 109.5 . . ?
C136 C132 H13E 109.5 . . ?
C136 C132 H13F 109.5 . . ?
C138 C133 C102 112.1(10) . . ?
C140 C133 C102 108.8(9) . . ?
C140 C133 C138 110.0(12) . . ?
C145 C133 C102 109.8(10) . . ?
C145 C133 C138 109.0(13) . . ?
C145 C133 C140 107.0(11) . . ?
C120 C134 H134 121.2 . . ?
C120 C134 C149 117.7(17) . . ?
C149 C134 H134 121.2 . . ?
C85 C135 C27 112.9(14) . . ?
C169 C135 C27 111.4(17) . . ?
C169 C135 C85 108(2) . . ?
C169 C135 C171 104(2) . . ?
C171 C135 C27 110.5(16) . . ?
C171 C135 C85 110.5(18) . . ?
C9 C136 C118 109(2) . . ?
C130 C136 C9 103(2) . . ?
C130 C136 C118 108.3(17) . . ?
C132 C136 C9 107(2) . . ?
C132 C136 C118 112.6(18) . . ?
C132 C136 C130 116(2) . . ?
C61 C137 C31 109.1(12) . . ?
C61 C137 C63 110.3(12) . . ?
C61 C137 C108 113.5(10) . . ?
C63 C137 C31 111.6(10) . . ?
C63 C137 C108 109.5(10) . . ?
C108 C137 C31 102.6(9) . . ?
C133 C138 H13G 109.5 . . ?
C133 C138 H13H 109.5 . . ?
C133 C138 H13I 109.5 . . ?
H13G C138 H13H 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?
C17 C139 C131 112.3(11) . . ?
C17 C139 C143 113.7(18) . . ?
C17A C139 C69A 87(3) . . ?
C17A C139 C131 114.6(18) . . ?
C17A C139 C176 120(2) . . ?
C69 C139 C17 105.0(18) . . ?
C69 C139 C131 111.3(12) . . ?
C69 C139 C143 110.1(16) . . ?
C69A C139 C131 96(3) . . ?
C131 C139 C143 104.5(13) . . ?
C176 C139 C69A 123(3) . . ?
C176 C139 C131 111.5(14) . . ?
C133 C140 H14B 109.5 . . ?
C133 C140 H14C 109.5 . . ?
C133 C140 H14D 109.5 . . ?
H14B C140 H14C 109.5 . . ?
H14B C140 H14D 109.5 . . ?
H14C C140 H14D 109.5 . . ?
C77 C141 H141 118.9 . . ?
C153 C141 C77 122.2(16) . . ?
C153 C141 H141 118.9 . . ?
C124 C142 H142 122.6 . . ?
C124 C142 C151 114.8(13) . . ?
C151 C142 H142 122.6 . . ?
C139 C143 H14E 109.5 . . ?
C139 C143 H14F 109.5 . . ?
C139 C143 H14G 109.5 . . ?
H14E C143 H14F 109.5 . . ?
H14E C143 H14G 109.5 . . ?
H14F C143 H14G 109.5 . . ?
C119 C144 C155 108.8(12) . . ?
C146 C144 C119 112.9(10) . . ?
C146 C144 C148 120.0(11) . . ?
C146 C144 C155 100.7(10) . . ?
C148 C144 C119 109.7(9) . . ?
C148 C144 C155 103.4(10) . . ?
C133 C145 H14H 109.5 . . ?
C133 C145 H14I 109.5 . . ?
C133 C145 H14J 109.5 . . ?
H14H C145 H14I 109.5 . . ?
H14H C145 H14J 109.5 . . ?
H14I C145 H14J 109.5 . . ?
C144 C146 H14K 109.5 . . ?
C144 C146 H14L 109.5 . . ?
C144 C146 H14M 109.5 . . ?
H14K C146 H14L 109.5 . . ?
H14K C146 H14M 109.5 . . ?
H14L C146 H14M 109.5 . . ?
C33 C147 S9 114.5(7) . . ?
C33 C147 S9A 130.7(7) . . ?
C99 C147 S9 126.8(7) . . ?
C99 C147 S9A 110.5(6) . . ?
C99 C147 C33 118.5(8) . . ?
C144 C148 H14N 109.5 . . ?
C144 C148 H14O 109.5 . . ?
C144 C148 H14P 109.5 . . ?
H14N C148 H14O 109.5 . . ?
H14N C148 H14P 109.5 . . ?
H14O C148 H14P 109.5 . . ?
C122 C149 H149 119.2 . . ?
C134 C149 C122 121.6(18) . . ?
C134 C149 H149 119.2 . . ?
C119 C150 H150 118.7 . . ?
C119 C150 C152 122.5(8) . . ?
C152 C150 H150 118.7 . . ?
C126 C151 H151 117.0 . . ?
C142 C151 C126 126.1(11) . . ?
C142 C151 H151 117.0 . . ?
C150 C152 S3 119.2(6) . . ?
C150 C152 C154 120.9(8) . . ?
C154 C152 S3 119.9(5) . . ?
C37 C153 C141 117.9(15) . . ?
C37 C153 C159 119.3(17) . . ?
C141 C153 C159 122.8(17) . . ?
O14 C154 C152 121.7(7) . . ?
O14 C154 C156 121.7(7) . . ?
C152 C154 C156 116.6(6) . . ?
C144 C155 H15A 109.5 . . ?
C144 C155 H15B 109.5 . . ?
C144 C155 H15C 109.5 . . ?
H15A C155 H15B 109.5 . . ?
H15A C155 H15C 109.5 . . ?
H15B C155 H15C 109.5 . . ?
C59 C156 S8 117.8(6) . . ?
C59 C156 C154 120.5(7) . . ?
C154 C156 S8 121.1(5) . . ?
C127 C157 H15D 109.5 . . ?
C127 C157 H15E 109.5 . . ?
C127 C157 H15F 109.5 . . ?
H15D C157 H15E 109.5 . . ?
H15D C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
H15G C158 H15H 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C162 C158 H15G 109.5 . . ?
C162 C158 H15H 109.5 . . ?
C162 C158 H15I 109.5 . . ?
C21 C159 C83 84.4(13) . . ?
C153 C159 C21 105.6(16) . . ?
C153 C159 C83 112.7(15) . . ?
C167 C159 C21 110.1(17) . . ?
C167 C159 C83 122.2(18) . . ?
C167 C159 C153 115.7(19) . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C162 C160 H16A 109.5 . . ?
C162 C160 H16B 109.5 . . ?
C162 C160 H16C 109.5 . . ?
C158 C162 C166 109.5(9) . . ?
C160 C162 C158 105.2(11) . . ?
C160 C162 C166 107.9(10) . . ?
C164 C162 C158 114.9(12) . . ?
C164 C162 C160 108.5(12) . . ?
C164 C162 C166 110.6(10) . . ?
C162 C164 H16D 109.5 . . ?
C162 C164 H16E 109.5 . . ?
C162 C164 H16F 109.5 . . ?
H16D C164 H16E 109.5 . . ?
H16D C164 H16F 109.5 . . ?
H16E C164 H16F 109.5 . . ?
C89 C166 C162 119.4(9) . . ?
C168 C166 C89 117.3(8) . . ?
C168 C166 C162 123.1(8) . . ?
C159 C167 H16G 109.5 . . ?
C159 C167 H16H 109.5 . . ?
C159 C167 H16I 109.5 . . ?
H16G C167 H16H 109.5 . . ?
H16G C167 H16I 109.5 . . ?
H16H C167 H16I 109.5 . . ?
C166 C168 H168 118.7 . . ?
C166 C168 C172 122.5(8) . . ?
C172 C168 H168 118.7 . . ?
C135 C169 H16J 109.5 . . ?
C135 C169 H16K 109.5 . . ?
C135 C169 H16L 109.5 . . ?
H16J C169 H16K 109.5 . . ?
H16J C169 H16L 109.5 . . ?
H16K C169 H16L 109.5 . . ?
C20 C170 S6 120.0(5) . . ?
C53 C170 S6 119.3(5) . . ?
C53 C170 C20 120.7(6) . . ?
C135 C171 H17G 109.5 . . ?
C135 C171 H17H 109.5 . . ?
C135 C171 H17I 109.5 . . ?
H17G C171 H17H 109.5 . . ?
H17G C171 H17I 109.5 . . ?
H17H C171 H17I 109.5 . . ?
C43 C172 S7 120.2(6) . . ?
C43 C172 C168 121.0(8) . . ?
C168 C172 S7 118.8(6) . . ?
C1C C173 H17J 109.5 . . ?
C1C C173 H17K 109.5 . . ?
C1C C173 H17L 109.5 . . ?
H17J C173 H17K 109.5 . . ?
H17J C173 H17L 109.5 . . ?
H17K C173 H17L 109.5 . . ?
C127 C174 H17M 109.5 . . ?
C127 C174 H17N 109.5 . . ?
C127 C174 H17O 109.5 . . ?
H17M C174 H17N 109.5 . . ?
H17M C174 H17O 109.5 . . ?
H17N C174 H17O 109.5 . . ?
C117 C175 H17P 109.5 . . ?
C117 C175 H17Q 109.5 . . ?
C117 C175 H17R 109.5 . . ?
H17P C175 H17Q 109.5 . . ?
H17P C175 H17R 109.5 . . ?
H17Q C175 H17R 109.5 . . ?
C139 C176 H17S 109.5 . . ?
C139 C176 H17T 109.5 . . ?
C139 C176 H17U 109.5 . . ?
H17S C176 H17T 109.5 . . ?
H17S C176 H17U 109.5 . . ?
H17T C176 H17U 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
Cu1 S9 C15 C72 -1.2(12) . . . . ?
Cu1 S9 C15 C94 177.7(12) . . . . ?
Cu1 S9 C147 C33 -169.5(6) . . . . ?
Cu1 S9 C147 C99 5.0(7) . . . . ?
Cu1 O2 C99 C24 162.7(5) . . . . ?
Cu1 O2 C99 C147 -15.7(8) . . . . ?
Cu1 O33 C72 C15 2.4(19) . . . . ?
Cu1 O33 C72 C121 -171.8(11) . . . . ?
Cu1A S9A C15A C72A -1(2) . . . . ?
Cu1A S9A C15A C94A -179.4(19) . . . . ?
Cu1A O2 C99 C24 174.0(5) . . . . ?
Cu1A O2 C99 C147 -4.4(9) . . . . ?
Cu1A O33A C72A C1D -172.9(17) . . . . ?
Cu1A O33A C72A C15A 3(3) . . . . ?
Cu2 S8 C28 C23 6.1(6) . . . . ?
Cu2 S8 C28 C51 -165.1(6) . . . . ?
Cu2 S8 C156 C59 170.0(6) . . . . ?
Cu2 S8 C156 C154 -0.9(6) . . . . ?
Cu2 O14 C154 C152 -166.1(5) . . . . ?
Cu2 O14 C154 C156 14.1(8) . . . . ?
Cu2 O30 C1 C34 3.8(14) . . . . ?
Cu2 O30 C1 C107 -176.4(7) . . . . ?
Cu2 O31 C23 C28 -19.8(8) . . . . ?
Cu2 O31 C23 C52 159.8(5) . . . . ?
Cu3 S12 C30 C20 -0.1(5) . . . . ?
Cu3 S12 C30 C113 178.3(6) . . . . ?
Cu3 S12 C45 C22 9.3(5) . . . . ?
Cu3 S12 C45 C56 -166.7(6) . . . . ?
Cu3 O3 C22 C45 -16.4(7) . . . . ?
Cu3 O3 C22 C87 164.1(4) . . . . ?
Cu3 O6 C20 C30 7.0(8) . . . . ?
Cu3 O6 C20 C170 -173.2(4) . . . . ?
Cu4 S5 C13 C103 2.2(10) . . . . ?
Cu4 S5 C13 C105 179.4(11) . . . . ?
Cu4 S5 C19 C37 -167.4(11) . . . . ?
Cu4 S5 C19 C129 7.1(11) . . . . ?
Cu4 O20 C103 C13 9.2(19) . . . . ?
Cu4 O20 C103 C111 -172.7(12) . . . . ?
Cu4 O38 C129 C19 -17.2(15) . . . . ?
Cu4 O38 C129 C77 165.4(10) . . . . ?
Cu4A S5A C13A C1N 2.2(19) . . . . ?
Cu4A S5A C13A C1Q 179.2(16) . . . . ?
Cu4A S5A C19A C1J 9.1(19) . . . . ?
Cu4A S5A C19A C37A -167.4(18) . . . . ?
Cu4A O20A C1N C1O -176(2) . . . . ?
Cu4A O20A C1N C13A 5(3) . . . . ?
Cu4A O38A C1J C19A -18(3) . . . . ?
Cu4A O38A C1J C77A 164(2) . . . . ?
Cu5 S2 C52 C23 -12.4(6) . . . . ?
Cu5 S2 C52 C84 164.1(6) . . . . ?
Cu5 S2 C78 C58 -3.5(6) . . . . ?
Cu5 S2 C78 C104 -177.3(7) . . . . ?
Cu5 O22 C58 C32 174.2(5) . . . . ?
Cu5 O22 C58 C78 -2.3(9) . . . . ?
Cu5 O31 C23 C28 -161.9(5) . . . . ?
Cu5 O31 C23 C52 17.7(8) . . . . ?
Cu6 S11 C77 C129 -7.4(11) . . . . ?
Cu6 S11 C77 C141 169.4(12) . . . . ?
Cu6 S11 C121 C72 -0.7(12) . . . . ?
Cu6 S11 C121 C112 -175.8(12) . . . . ?
Cu6 O33 C72 C15 172.6(11) . . . . ?
Cu6 O33 C72 C121 -1.6(18) . . . . ?
Cu6 O38 C129 C19 -168.1(9) . . . . ?
Cu6 O38 C129 C77 14.5(16) . . . . ?
Cu6A S11A C1D C1E 179.4(18) . . . . ?
Cu6A S11A C1D C72A -1.9(19) . . . . ?
Cu6A S11A C77A C1F 171(2) . . . . ?
Cu6A S11A C77A C1J -7(2) . . . . ?
Cu6A O33A C72A C1D -2(3) . . . . ?
Cu6A O33A C72A C15A 173.9(18) . . . . ?
Cu6A O38A C1J C19A -164.9(15) . . . . ?
Cu6A O38A C1J C77A 16(3) . . . . ?
Cu7 S1 C26 C16 2.4(5) . . . . ?
Cu7 S1 C26 C50 -168.6(5) . . . . ?
Cu7 S1 C87 C22 -2.8(5) . . . . ?
Cu7 S1 C87 C36 168.6(6) . . . . ?
Cu7 O3 C22 C45 -165.4(4) . . . . ?
Cu7 O3 C22 C87 15.2(8) . . . . ?
Cu7 O23 C16 C18 163.9(5) . . . . ?
Cu7 O23 C16 C26 -17.0(8) . . . . ?
Cu8 S4 C18 C16 -11.6(5) . . . . ?
Cu8 S4 C18 C40 166.1(5) . . . . ?
Cu8 S4 C46 C88 -177.3(6) . . . . ?
Cu8 S4 C46 C95 -1.9(5) . . . . ?
Cu8 O23 C16 C18 18.5(7) . . . . ?
Cu8 O23 C16 C26 -162.4(4) . . . . ?
Cu8 O29 C95 C46 -4.0(8) . . . . ?
Cu8 O29 C95 C97 175.5(4) . . . . ?
Cu9 S3 C11 C43 3.0(6) . . . . ?
Cu9 S3 C11 C89 179.1(6) . . . . ?
Cu9 S3 C152 C150 -169.5(7) . . . . ?
Cu9 S3 C152 C154 9.0(6) . . . . ?
Cu9 O14 C154 C152 -12.7(8) . . . . ?
Cu9 O14 C154 C156 167.5(5) . . . . ?
Cu9 O24 C43 C11 5.7(9) . . . . ?
Cu9 O24 C43 C172 -175.5(6) . . . . ?
Cu10 S10 C1O C1N -6(3) . . . . ?
Cu10 S10 C1O C1P 178(2) . . . . ?
Cu10 S10 C24 C70 174.6(5) . . . . ?
Cu10 S10 C24 C99 -4.7(5) . . . . ?
Cu10 S10 C111 C103 -0.4(13) . . . . ?
Cu10 S10 C111 C109 -177.8(14) . . . . ?
Cu10 O2 C99 C24 8.4(8) . . . . ?
Cu10 O2 C99 C147 -170.0(5) . . . . ?
Cu10 O20 C103 C13 171.5(10) . . . . ?
Cu10 O20 C103 C111 -10(2) . . . . ?
Cu10 O20A C1N C1O 1(4) . . . . ?
Cu10 O20A C1N C13A -178.0(16) . . . . ?
Cu10 O34 C62 C34 -1.1(15) . . . . ?
Cu10 O34 C62 C107 177.5(7) . . . . ?
Cu11 S7 C32 C42 175.8(6) . . . . ?
Cu11 S7 C32 C58 -3.3(6) . . . . ?
Cu11 S7 C172 C43 1.2(6) . . . . ?
Cu11 S7 C172 C168 -177.2(6) . . . . ?
Cu11 O22 C58 C32 5.0(9) . . . . ?
Cu11 O22 C58 C78 -171.5(6) . . . . ?
Cu11 O24 C43 C11 173.0(5) . . . . ?
Cu11 O24 C43 C172 -8.1(10) . . . . ?
Cu12 S6 C97 C60 -179.2(6) . . . . ?
Cu12 S6 C97 C95 1.1(5) . . . . ?
Cu12 S6 C170 C20 -0.8(5) . . . . ?
Cu12 S6 C170 C53 -178.5(5) . . . . ?
Cu12 O6 C20 C30 176.4(5) . . . . ?
Cu12 O6 C20 C170 -3.8(8) . . . . ?
Cu12 O29 C95 C46 -177.1(4) . . . . ?
Cu12 O29 C95 C97 2.4(8) . . . . ?
S1 C26 C50 C44 171.7(6) . . . . ?
S2 C52 C84 C102 -179.7(7) . . . . ?
S2 C78 C104 C66 175.0(7) . . . . ?
S3 C11 C43 O24 -5.9(10) . . . . ?
S3 C11 C43 C172 175.2(6) . . . . ?
S3 C11 C89 C166 -176.9(8) . . . . ?
S3 C152 C154 O14 -0.7(9) . . . . ?
S3 C152 C154 C156 179.1(5) . . . . ?
S4 C18 C40 C44 -178.2(6) . . . . ?
S4 C46 C88 C108 178.3(8) . . . . ?
S4 C46 C95 O29 4.0(8) . . . . ?
S4 C46 C95 C97 -175.5(5) . . . . ?
S5 C13 C103 O20 -7.1(18) . . . . ?
S5 C13 C103 C111 174.7(11) . . . . ?
S5 C13 C105 C27 -174.6(12) . . . . ?
S5 C19 C37 C153 176.0(14) . . . . ?
S5 C19 C129 O38 3.6(18) . . . . ?
S5 C19 C129 C77 -178.9(10) . . . . ?
S5A Cu4A O28 P8 67.1(5) . . . . ?
S5A C19A C37A C1H 176.7(18) . . . . ?
S7 Cu11 O5 P2 104.1(5) . . . . ?
S7 C32 C42 C66 -178.4(7) . . . . ?
S7 C32 C58 O22 0.0(9) . . . . ?
S7 C32 C58 C78 176.9(6) . . . . ?
S8 C28 C51 C102 172.7(6) . . . . ?
S9 Cu1 O32 P4 -75.0(5) . . . . ?
S9 C15 C72 O33 0(2) . . . . ?
S9 C15 C72 C121 174.2(11) . . . . ?
S9 C15 C94 C118 -177.3(12) . . . . ?
S9A C15A C72A O33A -1(3) . . . . ?
S9A C15A C72A C1D 175.6(17) . . . . ?
S9A C15A C94A C1A -176.9(18) . . . . ?
S10 C1O C1P C27A 174(2) . . . . ?
S10 C24 C70 C131 -177.1(6) . . . . ?
S10 C24 C99 O2 -0.5(9) . . . . ?
S10 C24 C99 C147 177.9(5) . . . . ?
S11 Cu6 O19 P7 114.2(8) . . . . ?
S11 C77 C129 O38 -2.0(18) . . . . ?
S11 C77 C129 C19 -179.5(10) . . . . ?
S11 C77 C141 C153 -176.7(14) . . . . ?
S11A Cu6A O4A P3A -105.9(13) . . . . ?
S11A C1D C1E C1A 176(2) . . . . ?
S11A C1D C72A O33A 3(3) . . . . ?
S11A C1D C72A C15A -173.4(19) . . . . ?
S12 C30 C113 C48 -176.5(7) . . . . ?
S12 C45 C56 C76 176.5(7) . . . . ?
P1 C80 C124 C142 168.2(9) . . . . ?
P2 C125 C128 C122 -179.1(10) . . . . ?
P3 C4 C6 C8 -178.2(10) . . . . ?
P3 C4 C14 C12 178.1(10) . . . . ?
P3A C4A C6A C8A 176.4(14) . . . . ?
P3A C4A C14A C12A -176.3(14) . . . . ?
P4 C38 C101 C106 -177.3(6) . . . . ?
P4 C38 C114 C71 178.6(7) . . . . ?
P6 C55 C74 C96 -177.0(6) . . . . ?
P6 C55 C82 C98 178.6(6) . . . . ?
P7 C5 C161 C81 179.3(9) . . . . ?
P7 C5 C165 C41 -179.3(10) . . . . ?
P7A C5A C1M C81A 180(2) . . . . ?
P7A C5A C1K C41A -180(2) . . . . ?
P8 C54 C90 C100 -179.8(7) . . . . ?
P8 C54 C92 C68 179.3(6) . . . . ?
O1 C34 C62 O34 1.9(17) . . . . ?
O1 C34 C62 C107 -177.0(9) . . . . ?
O2 Cu1 O32 P4 9.7(5) . . . . ?
O2 C99 C147 S9 5.2(10) . . . . ?
O2 C99 C147 S9A -5.8(8) . . . . ?
O2 C99 C147 C33 179.6(6) . . . . ?
O3 C22 C45 S12 1.4(8) . . . . ?
O3 C22 C45 C56 177.3(6) . . . . ?
O3 C22 C87 S1 -5.9(8) . . . . ?
O3 C22 C87 C36 -177.1(6) . . . . ?
O4 Cu6 O19 P7 -129.5(9) . . . . ?
O4 P3 O9 Cu1 28.7(11) . . . . ?
O4 P3 C4 C6 36.6(10) . . . . ?
O4 P3 C4 C14 -141.6(9) . . . . ?
O4A P3A O9A Cu1A 42.6(18) . . . . ?
O4A P3A C4A C6A 18.4(14) . . . . ?
O4A P3A C4A C14A -165.2(12) . . . . ?
O5 P2 O8 Cu5 -48.0(6) . . . . ?
O5 P2 C125 C120 154.8(9) . . . . ?
O5 P2 C125 C128 -23.4(9) . . . . ?
O6 C20 C30 S12 -4.0(9) . . . . ?
O6 C20 C30 C113 177.7(7) . . . . ?
O6 C20 C170 S6 2.7(9) . . . . ?
O6 C20 C170 C53 -179.6(6) . . . . ?
O7 P6 O12 Cu8 -53.8(4) . . . . ?
O7 P6 O26 Cu5 -10.0(6) . . . . ?
O7 P6 C55 C74 152.6(6) . . . . ?
O7 P6 C55 C82 -24.0(7) . . . . ?
O8 P2 O5 Cu11 32.5(7) . . . . ?
O8 P2 C125 C120 27.9(10) . . . . ?
O8 P2 C125 C128 -150.3(8) . . . . ?
O9 Cu1 O32 P4 -174.2(6) . . . . ?
O9 P3 O4 Cu6 -57.1(15) . . . . ?
O9 P3 C4 C6 156.5(7) . . . . ?
O9 P3 C4 C14 -21.6(9) . . . . ?
O9A P3A O4A Cu6A -30.7(19) . . . . ?
O9A P3A C4A C6A 144.1(11) . . . . ?
O9A P3A C4A C14A -39.5(14) . . . . ?
O10 P4 O16 Cu8 -13.6(5) . . . . ?
O10 P4 O32 Cu1 -52.2(5) . . . . ?
O10 P4 O32 Cu1A -27.4(5) . . . . ?
O10 P4 C38 C101 -29.0(7) . . . . ?
O10 P4 C38 C114 151.3(6) . . . . ?
O11 P5 O36 Cu11 -163.9(6) . . . . ?
O11 P5 O40 Cu9 176.8(7) . . . . ?
O11 P5 C49 C3 84.0(9) . . . . ?
O11 P5 C49 C25 -95.3(9) . . . . ?
O12 P6 O7 Cu2 -122.3(3) . . . . ?
O12 P6 O7 Cu12 26.3(4) . . . . ?
O12 P6 O26 Cu5 114.5(5) . . . . ?
O12 P6 C55 C74 34.3(7) . . . . ?
O12 P6 C55 C82 -142.4(6) . . . . ?
O13 P8 O25 Cu7 8.4(5) . . . . ?
O13 P8 O25 Cu10 -156.4(3) . . . . ?
O13 P8 O28 Cu4 157.7(4) . . . . ?
O13 P8 O28 Cu4A -171.3(4) . . . . ?
O13 P8 C54 C90 88.3(6) . . . . ?
O13 P8 C54 C92 -89.7(6) . . . . ?
O14 C154 C156 S8 -7.2(9) . . . . ?
O14 C154 C156 C59 -177.8(7) . . . . ?
O15 P1 O18 Cu3 171.3(4) . . . . ?
O15 P1 O27 Cu2 4.9(4) . . . . ?
O15 P1 O27 Cu12 -154.0(3) . . . . ?
O15 P1 C80 C64 -98.2(8) . . . . ?
O15 P1 C80 C124 99.0(8) . . . . ?
O16 P4 O10 Cu7 -7.9(5) . . . . ?
O16 P4 O10 Cu10 154.4(3) . . . . ?
O16 P4 O32 Cu1 -176.9(4) . . . . ?
O16 P4 O32 Cu1A -152.1(4) . . . . ?
O16 P4 C38 C101 90.6(7) . . . . ?
O16 P4 C38 C114 -89.1(7) . . . . ?
O18 P1 O15 Cu9 -125.9(4) . . . . ?
O18 P1 O27 Cu2 129.4(3) . . . . ?
O18 P1 O27 Cu12 -29.6(4) . . . . ?
O18 P1 C80 C64 141.4(8) . . . . ?
O18 P1 C80 C124 -21.3(8) . . . . ?
O19 P7 O39 Cu4 -37.3(11) . . . . ?
O19 P7 C5 C161 150.4(7) . . . . ?
O19 P7 C5 C165 -30.3(9) . . . . ?
O19A Cu6A O4A P3A 134.3(15) . . . . ?
O19A P7A O39A Cu4A 5.5(15) . . . . ?
O19A P7A C5A C1M 106.9(15) . . . . ?
O19A P7A C5A C1K -73.2(17) . . . . ?
O20 C103 C111 S10 6(2) . . . . ?
O20 C103 C111 C109 -176.5(15) . . . . ?
O20A Cu4A O28 P8 -17.0(7) . . . . ?
O20A C1N C1O S10 5(4) . . . . ?
O20A C1N C1O C1P -179(2) . . . . ?
O20A C1N C13A S5A -5(3) . . . . ?
O20A C1N C13A C1Q 178(2) . . . . ?
O21 P2 O5 Cu11 158.2(5) . . . . ?
O21 P2 O8 Cu5 -171.6(5) . . . . ?
O21 P2 C125 C120 -90.5(10) . . . . ?
O21 P2 C125 C128 91.3(9) . . . . ?
O22 Cu11 O5 P2 21.6(5) . . . . ?
O22 C58 C78 S2 4.5(10) . . . . ?
O22 C58 C78 C104 177.9(7) . . . . ?
O23 C16 C18 S4 -0.5(9) . . . . ?
O23 C16 C18 C40 -178.2(6) . . . . ?
O23 C16 C26 S1 7.2(8) . . . . ?
O23 C16 C26 C50 178.2(6) . . . . ?
O24 C43 C172 S7 3.7(10) . . . . ?
O24 C43 C172 C168 -177.9(7) . . . . ?
O25 P8 O13 Cu3 13.4(5) . . . . ?
O25 P8 O28 Cu4 33.1(5) . . . . ?
O25 P8 O28 Cu4A 64.1(5) . . . . ?
O25 P8 C54 C90 -151.4(6) . . . . ?
O25 P8 C54 C92 30.5(7) . . . . ?
O26 P6 O7 Cu2 2.2(5) . . . . ?
O26 P6 O7 Cu12 150.8(4) . . . . ?
O26 P6 O12 Cu8 -178.9(3) . . . . ?
O26 P6 C55 C74 -85.4(6) . . . . ?
O26 P6 C55 C82 98.0(6) . . . . ?
O27 P1 O15 Cu9 -1.5(5) . . . . ?
O27 P1 O18 Cu3 45.7(5) . . . . ?
O27 P1 C80 C64 23.4(9) . . . . ?
O27 P1 C80 C124 -139.3(7) . . . . ?
O28 P8 O13 Cu3 -111.3(4) . . . . ?
O28 P8 O25 Cu7 132.1(4) . . . . ?
O28 P8 O25 Cu10 -32.7(4) . . . . ?
O28 P8 C54 C90 -31.1(7) . . . . ?
O28 P8 C54 C92 150.9(6) . . . . ?
O29 C95 C97 S6 -2.3(8) . . . . ?
O29 C95 C97 C60 177.9(7) . . . . ?
O30 C1 C34 O1 -3.2(16) . . . . ?
O30 C1 C34 C62 179.1(10) . . . . ?
O30 C1 C107 O17 7.1(18) . . . . ?
O30 C1 C107 C62 -179.1(8) . . . . ?
O31 C23 C28 S8 5.8(9) . . . . ?
O31 C23 C28 C51 176.7(6) . . . . ?
O31 C23 C52 S2 0.5(9) . . . . ?
O31 C23 C52 C84 -175.8(7) . . . . ?
O32 P4 O10 Cu7 -132.4(3) . . . . ?
O32 P4 O10 Cu10 29.9(4) . . . . ?
O32 P4 O16 Cu8 111.3(4) . . . . ?
O32 P4 C38 C101 -149.4(6) . . . . ?
O32 P4 C38 C114 30.9(7) . . . . ?
O33 Cu1 O32 P4 106.4(11) . . . . ?
O33 C72 C121 S11 1(2) . . . . ?
O33 C72 C121 C112 176.2(14) . . . . ?
O33A Cu6A O4A P3A -23.2(14) . . . . ?
O34 C62 C107 O17 -6(2) . . . . ?
O34 C62 C107 C1 -179.9(9) . . . . ?
O35 P3 O4 Cu6 177.7(10) . . . . ?
O35 P3 O9 Cu1 154.9(6) . . . . ?
O35 P3 C4 C6 -83.9(8) . . . . ?
O35 P3 C4 C14 97.9(8) . . . . ?
O35A P3A O4A Cu6A -158.7(12) . . . . ?
O35A P3A O9A Cu1A 168.1(12) . . . . ?
O35A P3A C4A C6A -96.4(14) . . . . ?
O35A P3A C4A C14A 79.9(15) . . . . ?
O36 Cu11 O5 P2 -149.7(6) . . . . ?
O36 P5 O40 Cu9 52.8(9) . . . . ?
O36 P5 C49 C3 -157.6(7) . . . . ?
O36 P5 C49 C25 23.2(9) . . . . ?
O37 P7 O19 Cu6 145.1(8) . . . . ?
O37 P7 O39 Cu4 -162.0(8) . . . . ?
O37 P7 C5 C161 -93.9(8) . . . . ?
O37 P7 C5 C165 85.4(9) . . . . ?
O37A P7A O19A Cu6A 171.1(17) . . . . ?
O37A P7A O39A Cu4A -115.9(13) . . . . ?
O37A P7A C5A C1M -142.9(15) . . . . ?
O37A P7A C5A C1K 36.9(19) . . . . ?
O38 Cu6 O19 P7 31.7(8) . . . . ?
O38A Cu4A O28 P8 -114.0(10) . . . . ?
O38A C1J C19A S5A 2(3) . . . . ?
O38A C1J C19A C37A 178.7(19) . . . . ?
O38A C1J C77A S11A -4(3) . . . . ?
O38A C1J C77A C1F 179(2) . . . . ?
O39 P7 O19 Cu6 17.4(10) . . . . ?
O39 P7 C5 C161 29.3(9) . . . . ?
O39 P7 C5 C165 -151.4(8) . . . . ?
O39A Cu4A O28 P8 160.7(6) . . . . ?
O39A P7A O19A Cu6A 43(2) . . . . ?
O39A P7A C5A C1M -15.0(18) . . . . ?
O39A P7A C5A C1K 164.9(14) . . . . ?
O40 P5 O36 Cu11 -40.4(7) . . . . ?
O40 P5 C49 C3 -33.2(9) . . . . ?
O40 P5 C49 C25 147.5(8) . . . . ?
C1 C34 C62 O34 179.7(11) . . . . ?
C1 C34 C62 C107 0.7(6) . . . . ?
C1C C1A C1E C1D 180(2) . . . . ?
C1C C1A C94A C15A 179(2) . . . . ?
C1D S11A C77A C1F -96(2) . . . . ?
C1D S11A C77A C1J 87(2) . . . . ?
C1E C1A C1C C1B 66(3) . . . . ?
C1E C1A C1C C9A -52(4) . . . . ?
C1E C1A C1C C173 -169(3) . . . . ?
C1E C1A C94A C15A -2(4) . . . . ?
C1E C1D C72A O33A -178(2) . . . . ?
C1E C1D C72A C15A 5(3) . . . . ?
C1F C1H C1I C1G 30(4) . . . . ?
C1F C1H C1I C21A 132(3) . . . . ?
C1F C1H C1I C83A -66(3) . . . . ?
C1F C1H C37A C19A 5(4) . . . . ?
C1H C1F C77A S11A -172(2) . . . . ?
C1H C1F C77A C1J 5(5) . . . . ?
C1I C1H C37A C19A -173(2) . . . . ?
C1J C19A C37A C1H 0(3) . . . . ?
C1N C1O C1P C27A -2(4) . . . . ?
C1O S10 C24 C70 -85.6(11) . . . . ?
C1O S10 C24 C99 95.1(11) . . . . ?
C1O C1N C13A S5A 176(2) . . . . ?
C1O C1N C13A C1Q -1(4) . . . . ?
C1O C1P C27A C1Q 4(4) . . . . ?
C1O C1P C27A C1R -174(2) . . . . ?
C1S C1R C27A C1P 91(2) . . . . ?
C1S C1R C27A C1Q -87(2) . . . . ?
C1T C1R C27A C1P -150(2) . . . . ?
C1T C1R C27A C1Q 32(3) . . . . ?
C3 C47 C93 C91 1(2) . . . . ?
C4 P3 O4 Cu6 61.0(14) . . . . ?
C4 P3 O9 Cu1 -88.1(8) . . . . ?
C4 C6 C8 C10 0.0 . . . . ?
C6 C4 C14 C12 0.0 . . . . ?
C6 C8 C10 C12 0.0 . . . . ?
C8 C10 C12 C14 0.0 . . . . ?
C10 C12 C14 C4 0.0 . . . . ?
C14 C4 C6 C8 0.0 . . . . ?
C4A P3A O4A Cu6A 87.4(14) . . . . ?
C4A P3A O9A Cu1A -76.9(14) . . . . ?
C4A C6A C8A C10A 0.0 . . . . ?
C6A C4A C14A C12A 0.0 . . . . ?
C6A C8A C10A C12A 0.0 . . . . ?
C8A C10A C12A C14A 0.0 . . . . ?
C10A C12A C14A C4A 0.0 . . . . ?
C14A C4A C6A C8A 0.0 . . . . ?
C5 P7 O19 Cu6 -100.5(9) . . . . ?
C5 P7 O39 Cu4 79.3(11) . . . . ?
C5 C161 C81 C163 0.0 . . . . ?
C161 C5 C165 C41 0.0 . . . . ?
C161 C81 C163 C41 0.0 . . . . ?
C81 C163 C41 C165 0.0 . . . . ?
C163 C41 C165 C5 0.0 . . . . ?
C165 C5 C161 C81 0.0 . . . . ?
C5A P7A O19A Cu6A -79(2) . . . . ?
C5A P7A O39A Cu4A 122.8(13) . . . . ?
C5A C1M C81A C1L 0.0 . . . . ?
C1M C5A C1K C41A 0.0 . . . . ?
C1M C81A C1L C41A 0.0 . . . . ?
C81A C1L C41A C1K 0.0 . . . . ?
C1L C41A C1K C5A 0.0 . . . . ?
C1K C5A C1M C81A 0.0 . . . . ?
C11 S3 C152 C150 97.8(7) . . . . ?
C11 S3 C152 C154 -83.6(6) . . . . ?
C11 C43 C172 S7 -177.4(6) . . . . ?
C11 C43 C172 C168 1.0(11) . . . . ?
C11 C89 C166 C162 176.8(10) . . . . ?
C11 C89 C166 C168 2.0(14) . . . . ?
C13 S5 C19 C37 98.7(12) . . . . ?
C13 S5 C19 C129 -86.7(12) . . . . ?
C13 C103 C111 S10 -175.6(10) . . . . ?
C13 C103 C111 C109 2(2) . . . . ?
C13A S5A C19A C1J -83(2) . . . . ?
C13A S5A C19A C37A 100.3(19) . . . . ?
C13A C1N C1O S10 -176(2) . . . . ?
C13A C1N C1O C1P 0(4) . . . . ?
C13A C1Q C27A C1P -5(3) . . . . ?
C13A C1Q C27A C1R 172.8(18) . . . . ?
C15 S9 C147 C33 98.4(8) . . . . ?
C15 S9 C147 C99 -87.0(8) . . . . ?
C15 C72 C121 S11 -173.2(11) . . . . ?
C15 C72 C121 C112 2(2) . . . . ?
C15 C94 C118 C112 4(2) . . . . ?
C15 C94 C118 C136 179.4(16) . . . . ?
C16 C18 C40 C44 -0.5(11) . . . . ?
C16 C26 C50 C44 0.6(11) . . . . ?
C18 S4 C46 C88 91.1(7) . . . . ?
C18 S4 C46 C95 -93.6(6) . . . . ?
C18 C16 C26 S1 -173.6(5) . . . . ?
C18 C16 C26 C50 -2.6(9) . . . . ?
C18 C40 C44 C50 -1.6(11) . . . . ?
C18 C40 C44 C123 176.0(7) . . . . ?
C19 S5 C13 C103 94.2(12) . . . . ?
C19 S5 C13 C105 -88.6(12) . . . . ?
C19 C37 C153 C141 3(3) . . . . ?
C19 C37 C153 C159 -179.1(16) . . . . ?
C19A S5A C13A C1N 94(2) . . . . ?
C19A S5A C13A C1Q -88.9(18) . . . . ?
C19A C1J C77A S11A 177.5(17) . . . . ?
C19A C1J C77A C1F 0(4) . . . . ?
C20 C30 C113 C48 1.9(12) . . . . ?
C22 C45 C56 C76 0.5(12) . . . . ?
C23 C28 C51 C102 1.6(11) . . . . ?
C23 C52 C84 C102 -3.3(12) . . . . ?
C24 S10 C1O C1N -101(3) . . . . ?
C24 S10 C1O C1P 83(3) . . . . ?
C24 S10 C111 C103 -92.4(14) . . . . ?
C24 S10 C111 C109 90.2(14) . . . . ?
C24 C70 C131 C33 -2.7(12) . . . . ?
C24 C70 C131 C139 178.8(8) . . . . ?
C24 C99 C147 S9 -173.3(6) . . . . ?
C24 C99 C147 S9A 175.7(5) . . . . ?
C24 C99 C147 C33 1.1(10) . . . . ?
C25 C91 C93 C47 -2(2) . . . . ?
C26 S1 C87 C22 88.5(6) . . . . ?
C26 S1 C87 C36 -100.1(6) . . . . ?
C26 C16 C18 S4 -179.7(5) . . . . ?
C26 C16 C18 C40 2.6(10) . . . . ?
C27 C109 C111 S10 176.5(13) . . . . ?
C27 C109 C111 C103 -1(3) . . . . ?
C27A C1Q C13A S5A -173.8(17) . . . . ?
C27A C1Q C13A C1N 3(3) . . . . ?
C28 S8 C156 C59 -100.1(7) . . . . ?
C28 S8 C156 C154 89.0(6) . . . . ?
C28 C23 C52 S2 -179.9(5) . . . . ?
C28 C23 C52 C84 3.8(10) . . . . ?
C28 C51 C102 C84 -0.8(12) . . . . ?
C28 C51 C102 C133 -175.2(9) . . . . ?
C30 S12 C45 C22 -82.8(6) . . . . ?
C30 S12 C45 C56 101.1(6) . . . . ?
C30 C20 C170 S6 -177.4(5) . . . . ?
C30 C20 C170 C53 0.2(9) . . . . ?
C32 S7 C172 C43 -92.3(7) . . . . ?
C32 S7 C172 C168 89.2(7) . . . . ?
C32 C42 C66 C104 1.9(13) . . . . ?
C32 C42 C66 C117 177.8(9) . . . . ?
C32 C58 C78 S2 -172.3(5) . . . . ?
C32 C58 C78 C104 1.2(11) . . . . ?
C33 C131 C139 C17 174.5(16) . . . . ?
C33 C131 C139 C17A -123(3) . . . . ?
C33 C131 C139 C69 -68.1(19) . . . . ?
C33 C131 C139 C69A -33(3) . . . . ?
C33 C131 C139 C143 50.7(17) . . . . ?
C33 C131 C139 C176 97(2) . . . . ?
C34 C1 C107 O17 -173.1(12) . . . . ?
C34 C1 C107 C62 0.7(7) . . . . ?
C34 C62 C107 O17 172.7(13) . . . . ?
C34 C62 C107 C1 -0.7(7) . . . . ?
C36 C76 C116 C35 115.2(14) . . . . ?
C36 C76 C116 C35A 157(3) . . . . ?
C36 C76 C116 C67 -15.7(17) . . . . ?
C36 C76 C116 C67A 61(2) . . . . ?
C36 C76 C116 C73 -127.6(12) . . . . ?
C36 C76 C116 C73A -72(3) . . . . ?
C37 C19 C129 O38 178.0(12) . . . . ?
C37 C19 C129 C77 -4.4(19) . . . . ?
C37 C153 C159 C21 -60(2) . . . . ?
C37 C153 C159 C83 31(3) . . . . ?
C37 C153 C159 C167 178(2) . . . . ?
C37A C1H C1I C1G -152(3) . . . . ?
C37A C1H C1I C21A -50(3) . . . . ?
C37A C1H C1I C83A 112(3) . . . . ?
C38 P4 O10 Cu7 109.4(4) . . . . ?
C38 P4 O10 Cu10 -88.4(4) . . . . ?
C38 P4 O16 Cu8 -130.2(5) . . . . ?
C38 P4 O32 Cu1 65.1(5) . . . . ?
C38 P4 O32 Cu1A 89.9(5) . . . . ?
C38 C101 C106 C110 -2.1(13) . . . . ?
C40 C44 C50 C26 1.6(11) . . . . ?
C40 C44 C123 C2 -48.8(12) . . . . ?
C40 C44 C123 C2A 4.8(19) . . . . ?
C40 C44 C123 C65 60.7(15) . . . . ?
C40 C44 C123 C65A 121.5(16) . . . . ?
C40 C44 C123 C75 -162.2(14) . . . . ?
C40 C44 C123 C75A -118.1(17) . . . . ?
C42 C32 C58 O22 -179.0(7) . . . . ?
C42 C32 C58 C78 -2.2(11) . . . . ?
C42 C66 C104 C78 -2.9(14) . . . . ?
C42 C66 C117 C7 95(2) . . . . ?
C42 C66 C117 C7A 58.1(18) . . . . ?
C42 C66 C117 C57 -151(2) . . . . ?
C42 C66 C117 C57A -175.0(16) . . . . ?
C42 C66 C117 C115 -25(3) . . . . ?
C42 C66 C117 C175 -61.4(17) . . . . ?
C43 C11 C89 C166 -0.8(13) . . . . ?
C45 S12 C30 C20 91.9(6) . . . . ?
C45 S12 C30 C113 -89.7(6) . . . . ?
C45 C22 C87 S1 174.6(5) . . . . ?
C45 C22 C87 C36 3.4(9) . . . . ?
C45 C56 C76 C36 2.1(13) . . . . ?
C45 C56 C76 C116 -174.9(9) . . . . ?
C46 S4 C18 C16 81.0(6) . . . . ?
C46 S4 C18 C40 -101.3(6) . . . . ?
C46 C88 C108 C60 -2.7(16) . . . . ?
C46 C88 C108 C137 -170.9(10) . . . . ?
C46 C95 C97 S6 177.2(5) . . . . ?
C46 C95 C97 C60 -2.6(10) . . . . ?
C47 C3 C49 P5 179.8(10) . . . . ?
C47 C3 C49 C25 -0.9(17) . . . . ?
C48 C53 C170 S6 179.8(6) . . . . ?
C48 C53 C170 C20 2.2(11) . . . . ?
C49 P5 O36 Cu11 81.2(6) . . . . ?
C49 P5 O40 Cu9 -68.9(8) . . . . ?
C49 C3 C47 C93 0(2) . . . . ?
C49 C25 C91 C93 1.7(19) . . . . ?
C50 C44 C123 C2 128.7(10) . . . . ?
C50 C44 C123 C2A -177.7(17) . . . . ?
C50 C44 C123 C65 -121.9(13) . . . . ?
C50 C44 C123 C65A -61.1(17) . . . . ?
C50 C44 C123 C75 15.3(17) . . . . ?
C50 C44 C123 C75A 59.4(18) . . . . ?
C51 C102 C133 C138 -8.8(17) . . . . ?
C51 C102 C133 C140 -130.7(12) . . . . ?
C51 C102 C133 C145 112.5(12) . . . . ?
C52 S2 C78 C58 -95.3(7) . . . . ?
C52 S2 C78 C104 90.9(7) . . . . ?
C52 C23 C28 S8 -173.8(5) . . . . ?
C52 C23 C28 C51 -2.9(10) . . . . ?
C52 C84 C102 C51 1.7(13) . . . . ?
C52 C84 C102 C133 176.1(8) . . . . ?
C53 C48 C113 C30 0.4(13) . . . . ?
C53 C48 C127 C39 -119.8(13) . . . . ?
C53 C48 C127 C39A -53(2) . . . . ?
C53 C48 C127 C79 115.4(14) . . . . ?
C53 C48 C127 C79A 177(2) . . . . ?
C53 C48 C127 C157 -5(2) . . . . ?
C53 C48 C127 C174 67(2) . . . . ?
C54 P8 O13 Cu3 130.4(4) . . . . ?
C54 P8 O25 Cu7 -109.9(4) . . . . ?
C54 P8 O25 Cu10 85.3(4) . . . . ?
C54 P8 O28 Cu4 -83.8(5) . . . . ?
C54 P8 O28 Cu4A -52.8(5) . . . . ?
C54 C90 C100 C86 1.5(14) . . . . ?
C55 P6 O7 Cu2 122.9(4) . . . . ?
C55 P6 O7 Cu12 -88.6(4) . . . . ?
C55 P6 O12 Cu8 62.0(4) . . . . ?
C55 P6 O26 Cu5 -129.0(5) . . . . ?
C55 C74 C96 C29 -0.9(12) . . . . ?
C55 C82 C98 C29 -2.4(13) . . . . ?
C56 C76 C116 C35 -68.1(16) . . . . ?
C56 C76 C116 C35A -26(3) . . . . ?
C56 C76 C116 C67 161.0(11) . . . . ?
C56 C76 C116 C67A -122(2) . . . . ?
C56 C76 C116 C73 49.1(13) . . . . ?
C56 C76 C116 C73A 105(3) . . . . ?
C58 C32 C42 C66 0.7(13) . . . . ?
C58 C78 C104 C66 1.4(14) . . . . ?
C59 C119 C144 C146 -4.1(19) . . . . ?
C59 C119 C144 C148 132.5(13) . . . . ?
C59 C119 C144 C155 -115.1(14) . . . . ?
C59 C119 C150 C152 -0.2(18) . . . . ?
C60 C108 C137 C31 143.9(11) . . . . ?
C60 C108 C137 C61 26.4(18) . . . . ?
C60 C108 C137 C63 -97.4(13) . . . . ?
C64 C80 C124 C142 4.9(16) . . . . ?
C64 C126 C151 C142 -6(2) . . . . ?
C68 C86 C100 C90 -0.8(15) . . . . ?
C70 C24 C99 O2 -179.8(6) . . . . ?
C70 C24 C99 C147 -1.3(10) . . . . ?
C70 C131 C139 C17 -7.1(19) . . . . ?
C70 C131 C139 C17A 56(3) . . . . ?
C70 C131 C139 C69 110.3(17) . . . . ?
C70 C131 C139 C69A 146(3) . . . . ?
C70 C131 C139 C143 -130.8(14) . . . . ?
C70 C131 C139 C176 -85(2) . . . . ?
C72 C15 C94 C118 2(3) . . . . ?
C72A C1D C1E C1A -3(4) . . . . ?
C72A C15A C94A C1A 5(4) . . . . ?
C74 C55 C82 C98 1.9(11) . . . . ?
C76 C36 C87 S1 -172.3(7) . . . . ?
C76 C36 C87 C22 -0.8(12) . . . . ?
C77 S11 C121 C72 -93.6(13) . . . . ?
C77 S11 C121 C112 91.3(13) . . . . ?
C77 C141 C153 C37 -3(3) . . . . ?
C77 C141 C153 C159 178.5(17) . . . . ?
C77A S11A C1D C1E 86(2) . . . . ?
C77A S11A C1D C72A -96(2) . . . . ?
C77A C1F C1H C1I 171(2) . . . . ?
C77A C1F C1H C37A -8(5) . . . . ?
C77A C1J C19A S5A -179.0(18) . . . . ?
C77A C1J C19A C37A -2(3) . . . . ?
C78 S2 C52 C23 80.4(6) . . . . ?
C78 S2 C52 C84 -103.0(7) . . . . ?
C80 P1 O15 Cu9 115.6(5) . . . . ?
C80 P1 O18 Cu3 -69.0(5) . . . . ?
C80 P1 O27 Cu2 -114.6(4) . . . . ?
C80 P1 O27 Cu12 86.5(5) . . . . ?
C80 C64 C126 C151 12.2(16) . . . . ?
C80 C124 C142 C151 1.2(17) . . . . ?
C82 C55 C74 C96 -0.2(11) . . . . ?
C84 C102 C133 C138 176.9(12) . . . . ?
C84 C102 C133 C140 55.0(15) . . . . ?
C84 C102 C133 C145 -61.8(13) . . . . ?
C85A C1R C27A C1P -30(2) . . . . ?
C85A C1R C27A C1Q 152(2) . . . . ?
C86 C68 C92 C54 -0.6(13) . . . . ?
C87 S1 C26 C16 -88.3(6) . . . . ?
C87 S1 C26 C50 100.7(6) . . . . ?
C87 C22 C45 S12 -179.1(5) . . . . ?
C87 C22 C45 C56 -3.2(10) . . . . ?
C87 C36 C76 C56 -1.9(13) . . . . ?
C87 C36 C76 C116 174.9(9) . . . . ?
C88 C46 C95 O29 179.3(7) . . . . ?
C88 C46 C95 C97 -0.3(10) . . . . ?
C88 C108 C137 C31 -48.5(14) . . . . ?
C88 C108 C137 C61 -166.0(12) . . . . ?
C88 C108 C137 C63 70.2(15) . . . . ?
C89 C11 C43 O24 178.2(7) . . . . ?
C89 C11 C43 C172 -0.8(11) . . . . ?
C89 C166 C168 C172 -1.8(14) . . . . ?
C90 C54 C92 C68 1.3(12) . . . . ?
C91 C25 C49 P5 179.1(9) . . . . ?
C91 C25 C49 C3 -0.2(16) . . . . ?
C92 C54 C90 C100 -1.7(12) . . . . ?
C92 C68 C86 C100 0.3(15) . . . . ?
C94 C15 C72 O33 -179.1(15) . . . . ?
C94 C15 C72 C121 -5(2) . . . . ?
C94 C118 C136 C9 127(2) . . . . ?
C94 C118 C136 C130 -122(2) . . . . ?
C94 C118 C136 C132 8(3) . . . . ?
C94A C1A C1C C1B -116(3) . . . . ?
C94A C1A C1C C9A 126(3) . . . . ?
C94A C1A C1C C173 9(3) . . . . ?
C94A C1A C1E C1D 1(4) . . . . ?
C94A C15A C72A O33A 177(2) . . . . ?
C94A C15A C72A C1D -6(4) . . . . ?
C95 C46 C88 C108 3.0(13) . . . . ?
C96 C29 C98 C82 1.3(14) . . . . ?
C97 S6 C170 C20 -92.6(6) . . . . ?
C97 S6 C170 C53 89.7(6) . . . . ?
C97 C60 C108 C88 -0.3(16) . . . . ?
C97 C60 C108 C137 167.9(10) . . . . ?
C98 C29 C96 C74 0.4(13) . . . . ?
C99 C24 C70 C131 2.2(11) . . . . ?
C101 C38 C114 C71 -1.1(13) . . . . ?
C101 C106 C110 C71 0.6(15) . . . . ?
C103 C13 C105 C27 3(2) . . . . ?
C104 C66 C117 C7 -90(2) . . . . ?
C104 C66 C117 C7A -126.2(16) . . . . ?
C104 C66 C117 C57 24(3) . . . . ?
C104 C66 C117 C57A 1(2) . . . . ?
C104 C66 C117 C115 151(3) . . . . ?
C104 C66 C117 C175 114.2(15) . . . . ?
C105 C13 C103 O20 175.7(13) . . . . ?
C105 C13 C103 C111 -3(2) . . . . ?
C105 C27 C109 C111 1(2) . . . . ?
C105 C27 C135 C85 135.9(19) . . . . ?
C105 C27 C135 C169 -103(2) . . . . ?
C105 C27 C135 C171 12(3) . . . . ?
C107 C1 C34 O1 177.0(9) . . . . ?
C107 C1 C34 C62 -0.7(7) . . . . ?
C108 C60 C97 S6 -176.8(8) . . . . ?
C108 C60 C97 C95 2.9(14) . . . . ?
C109 C27 C105 C13 -2(2) . . . . ?
C109 C27 C135 C85 -45(2) . . . . ?
C109 C27 C135 C169 77(2) . . . . ?
C109 C27 C135 C171 -168.9(19) . . . . ?
C110 C71 C114 C38 -0.4(16) . . . . ?
C111 S10 C24 C70 -97.0(8) . . . . ?
C111 S10 C24 C99 83.7(7) . . . . ?
C112 C118 C136 C9 -59(3) . . . . ?
C112 C118 C136 C130 53(2) . . . . ?
C112 C118 C136 C132 -177.6(19) . . . . ?
C113 C48 C53 C170 -2.4(12) . . . . ?
C113 C48 C127 C39 61.5(16) . . . . ?
C113 C48 C127 C39A 128(2) . . . . ?
C113 C48 C127 C79 -63.3(15) . . . . ?
C113 C48 C127 C79A -2(2) . . . . ?
C113 C48 C127 C157 175.9(18) . . . . ?
C113 C48 C127 C174 -112(2) . . . . ?
C114 C38 C101 C106 2.4(12) . . . . ?
C114 C71 C110 C106 0.6(17) . . . . ?
C117 C66 C104 C78 -178.8(10) . . . . ?
C118 C112 C121 S11 179.3(13) . . . . ?
C118 C112 C121 C72 4(3) . . . . ?
C119 C59 C156 S8 -172.3(9) . . . . ?
C119 C59 C156 C154 -1.4(14) . . . . ?
C119 C150 C152 S3 179.9(9) . . . . ?
C119 C150 C152 C154 1.4(15) . . . . ?
C120 C125 C128 C122 2.6(16) . . . . ?
C120 C134 C149 C122 -10(3) . . . . ?
C121 S11 C77 C129 85.3(12) . . . . ?
C121 S11 C77 C141 -98.0(12) . . . . ?
C121 C112 C118 C94 -7(2) . . . . ?
C121 C112 C118 C136 177.8(17) . . . . ?
C123 C44 C50 C26 -176.0(7) . . . . ?
C124 C142 C151 C126 -1(2) . . . . ?
C125 P2 O5 Cu11 -88.4(6) . . . . ?
C125 P2 O8 Cu5 74.1(6) . . . . ?
C125 C120 C134 C149 8(3) . . . . ?
C126 C64 C80 P1 -174.2(9) . . . . ?
C126 C64 C80 C124 -12.4(15) . . . . ?
C127 C48 C53 C170 178.8(9) . . . . ?
C127 C48 C113 C30 179.2(9) . . . . ?
C128 C122 C149 C134 8(3) . . . . ?
C129 C19 C37 C153 1(2) . . . . ?
C129 C77 C141 C153 0(2) . . . . ?
C131 C33 C147 S9 173.2(8) . . . . ?
C131 C33 C147 S9A -175.2(7) . . . . ?
C131 C33 C147 C99 -1.8(12) . . . . ?
C134 C120 C125 P2 177.5(13) . . . . ?
C134 C120 C125 C128 -4(2) . . . . ?
C135 C27 C105 C13 177.7(14) . . . . ?
C135 C27 C109 C111 -178.7(15) . . . . ?
C141 C77 C129 O38 -178.6(12) . . . . ?
C141 C77 C129 C19 4(2) . . . . ?
C141 C153 C159 C21 118(2) . . . . ?
C141 C153 C159 C83 -151.2(19) . . . . ?
C141 C153 C159 C167 -4(3) . . . . ?
C144 C119 C150 C152 -170.9(10) . . . . ?
C147 S9 C15 C72 88.4(12) . . . . ?
C147 S9 C15 C94 -92.6(13) . . . . ?
C147 S9A C15A C72A 96(2) . . . . ?
C147 S9A C15A C94A -81.9(19) . . . . ?
C147 C33 C131 C70 2.5(13) . . . . ?
C147 C33 C131 C139 -178.9(8) . . . . ?
C149 C122 C128 C125 -5(2) . . . . ?
C150 C119 C144 C146 165.9(12) . . . . ?
C150 C119 C144 C148 -57.5(16) . . . . ?
C150 C119 C144 C155 54.9(15) . . . . ?
C150 C152 C154 O14 177.8(7) . . . . ?
C150 C152 C154 C156 -2.4(11) . . . . ?
C152 S3 C11 C43 95.2(7) . . . . ?
C152 S3 C11 C89 -88.6(7) . . . . ?
C152 C154 C156 S8 173.0(5) . . . . ?
C152 C154 C156 C59 2.4(10) . . . . ?
C156 S8 C28 C23 -84.4(6) . . . . ?
C156 S8 C28 C51 104.5(6) . . . . ?
C156 C59 C119 C144 170.3(11) . . . . ?
C156 C59 C119 C150 0.3(17) . . . . ?
C158 C162 C166 C89 169.7(11) . . . . ?
C158 C162 C166 C168 -15.8(17) . . . . ?
C160 C162 C166 C89 55.8(15) . . . . ?
C160 C162 C166 C168 -129.7(11) . . . . ?
C162 C166 C168 C172 -176.4(10) . . . . ?
C164 C162 C166 C89 -62.6(15) . . . . ?
C164 C162 C166 C168 111.8(13) . . . . ?
C166 C168 C172 S7 178.7(7) . . . . ?
C166 C168 C172 C43 0.3(13) . . . . ?
C170 S6 C97 C60 -85.7(6) . . . . ?
C170 S6 C97 C95 94.5(6) . . . . ?
C170 C20 C30 S12 176.2(5) . . . . ?
C170 C20 C30 C113 -2.1(10) . . . . ?
C172 S7 C32 C42 -90.3(7) . . . . ?
C172 S7 C32 C58 90.6(6) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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
_platon_squeeze_void_content
1 -0.045 0.000 0.000 912 227 '7 C3H7O'
2 -0.122 0.145 0.410 1077 155 '4 C3H7O'
3 0.378 0.355 0.910 1076 155 '4 C3H7O'
4 0.008 0.500 0.500 912 227 '7 C3H7O'
5 -0.378 0.645 0.090 1076 155 '4 C3H7O'
6 0.122 0.855 0.590 1074 155 '4 C3H7O'
7 0.028 0.276 0.307 6 0 ' '
8 0.135 0.255 0.219 9 0 ' '
9 0.144 0.262 0.309 7 -1 ' '
10 0.220 0.733 0.178 23 -1 ' '
11 0.169 0.590 0.826 11 0 ' '
12 0.289 0.231 0.322 22 -1 ' '
13 0.330 0.090 0.674 11 0 ' '
14 0.364 0.755 0.281 9 0 ' '
15 0.373 0.765 0.194 6 -1 ' '
16 0.476 0.777 0.193 5 0 ' '
17 0.528 0.224 0.807 6 0 ' '
18 0.635 0.245 0.719 9 0 ' '
19 0.643 0.238 0.809 7 -1 ' '
20 0.720 0.767 0.678 23 -1 ' '
21 0.669 0.910 0.326 11 0 ' '
22 0.789 0.269 0.822 22 -1 ' '
23 0.830 0.410 0.174 11 0 ' '
24 0.873 0.735 0.695 6 -1 ' '
25 0.865 0.745 0.781 9 0 ' '
26 0.976 0.723 0.693 5 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.632
_oxdiff_exptl_absorpt_empirical_full_min 0.607
