# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_bd652_100k
_database_code_depnum_ccdc_archive 'CCDC 2303899'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_audit_creation_date             2023-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?

_chemical_formula_sum            'C120 H104 Cu4 N12 O38'

# BUT SEE NOTE RE USE OF SQUEEZE BELOW

_chemical_formula_weight         2576.31
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.7309(2)
_cell_length_b                   16.8006(2)
_cell_length_c                   24.9013(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.538(1)
_cell_angle_gamma                90
_cell_volume                     8238.82(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36415
_cell_measurement_theta_min      2.7750
_cell_measurement_theta_max      72.5980

_cell_measurement_temperature    100(2)
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.126


_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            88490
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.239
_diffrn_reflns_theta_min         2.775
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Synergy-i'

_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14452
_reflns_number_total             16376
_reflns_special_details          
;

SQUEEZE (solvent mask in OLEX) was applied. This removed the effects of approx 931 electron equivalents from 3168 A ³ of unit cell volume. This number of electrons would be found in approx 18 DMA molecules (864 electrons) + 6 water molecules (60 electrons).  





 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
_computing_data_collection       CrysalisPro

_computing_data_reduction        CrysalisPro

_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         16376
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0782
_refine_ls_restrained_S_all      1.047
_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)+(0.1418P)²+11.0328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2468
_refine_special_details          SQUEEZE
_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,H) groups
2. Restrained distances
 O300-C302 = O1D-C1D = C202-O200 = O100-C100
 1.28 with sigma of 0.01
 N300-C303 = N300-C304 = N1D-C3D = N1D-C4D = N201-C201 = N201-C204
 1.48 with sigma of 0.01
 N100-C102 = N100-C103
 1.48 with sigma of 0.01
 C302-C301 = C1D-C2D = C202-C203 = C100-C101
 1.51 with sigma of 0.01
 C302-N300 = C1D-N1D = N201-C202 = C100-N100
 1.33 with sigma of 0.01
3. Rigid bond restraints
 O1D, N1D, C3D, C1D, C2D, C4D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C22, C20, C25A, C24A, C23A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N100, C100, C101, O100, C102, C103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1D, N1D, C1D, C2D, C3D, C4D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N300, C301, O300, C302, C303, C304
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O200, N201, C201, C202, C203, C204
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1D \\sim N1D \\sim C3D \\sim C1D \\sim C2D \\sim C4D: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
C21 \\sim C22 \\sim C20 \\sim C25A \\sim C24A \\sim C23A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
N100 \\sim C100 \\sim C101 \\sim O100 \\sim C102 \\sim C103: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
O1D \\sim N1D \\sim C1D \\sim C2D \\sim C3D \\sim C4D: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
N300 \\sim C301 \\sim O300 \\sim C302 \\sim C303 \\sim C304: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
O200 \\sim N201 \\sim C201 \\sim C202 \\sim C203 \\sim C204: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C23B) = Uanis(C23A)
Uanis(C24B) = Uanis(C24A)
Uanis(C25B) = Uanis(C25A)
Uanis(O300) = Uanis(O200)
Uanis(N300) = Uanis(C202)
Uanis(C302) = Uanis(N201)
Uanis(C301) = Uanis(C204)
Uanis(C304) = Uanis(C203)
Uanis(O1D) = Uanis(O100)
Uanis(C4D) = Uanis(C101)
Uanis(C3D) = Uanis(C103)
Uanis(C2D) = Uanis(C102)
Uanis(O11) = Uanis(O11A)
5. Others
 Sof(C23B)=Sof(H23B)=Sof(C25B)=Sof(H25B)=Sof(C24B)=Sof(H24B)=Sof(O11A)=1-FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=Sof(O11)=FVAR(1)
 Sof(O200)=Sof(N201)=Sof(C201)=Sof(H20a)=Sof(H20b)=Sof(H20c)=Sof(C202)=
 Sof(C203)=Sof(H20d)=Sof(H20e)=Sof(H20f)=Sof(C204)=Sof(H20g)=Sof(H20h)=
 Sof(H20i)=1-FVAR(2)
 Sof(N300)=Sof(C301)=Sof(H30a)=Sof(H30b)=Sof(H30c)=Sof(O300)=Sof(C302)=
 Sof(C303)=Sof(H30d)=Sof(H30e)=Sof(H30f)=Sof(C304)=Sof(H30g)=Sof(H30h)=
 Sof(H30i)=FVAR(2)
 Sof(N100)=Sof(C100)=Sof(C101)=Sof(H10a)=Sof(H10b)=Sof(H10c)=Sof(O100)=
 Sof(C102)=Sof(H10d)=Sof(H10e)=Sof(H10f)=Sof(C103)=Sof(H10g)=Sof(H10h)=
 Sof(H10i)=1-FVAR(3)
 Sof(O1D)=Sof(N1D)=Sof(C1D)=Sof(C2D)=Sof(H2Da)=Sof(H2Db)=Sof(H2Dc)=Sof(C3D)=
 Sof(H3Da)=Sof(H3Db)=Sof(H3Dc)=Sof(C4D)=Sof(H4Da)=Sof(H4Db)=Sof(H4Dc)=FVAR(3)
6.a Rotating group:
 O1W(H1Wa,H1Wb)
6.b Ternary CH refined with riding coordinates:
 C36(H36), C38(H38), C17(H17), C37(H37), C11(H11), C15(H15), C10(H10),
 C43(H43), C42(H42), C41(H41), C16(H16), C12(H12)
6.c Me refined with riding coordinates:
 C2D(H2Da,H2Db,H2Dc), C3D(H3Da,H3Db,H3Dc), C301(H30a,H30b,H30c), C4D(H4Da,H4Db,
 H4Dc), C303(H30d,H30e,H30f), C304(H30g,H30h,H30i), C201(H20a,H20b,H20c),
 C203(H20d,H20e,H20f), C204(H20g,H20h,H20i), C101(H10a,H10b,H10c), C102(H10d,
 H10e,H10f), C103(H10g,H10h,H10i)
6.d Aromatic/amide H refined with riding coordinates:
 C47(H47), C29(H29), C49(H49), C40(H40), C51(H51), C39(H39), C3(H3), C21(H21),
 C50(H50), C14(H14), C33(H33), C13(H13), C31(H31), C7(H7), C5(H5), C32(H32),
 C6(H6), C23B(H23B), C25B(H25B), C24B(H24B), C25A(H25A), C24A(H24A), C23A(H23A)
;
_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
Cu1 Cu 0.90233(2) 0.45772(3) 0.64678(2) 0.04037(15) Uani 1 1 d . . . . .
Cu2 Cu 0.84940(3) 0.43805(3) 0.74087(2) 0.04361(15) Uani 1 1 d . . . . .
O8 O 1.12872(14) 0.65294(15) 0.36628(10) 0.0513(6) Uani 1 1 d . . . . .
O6 O 1.01347(13) 0.58154(17) 0.31601(10) 0.0516(6) Uani 1 1 d . . . . .
O3 O 0.92379(14) 0.56451(15) 0.67577(10) 0.0519(6) Uani 1 1 d . . . . .
O7 O 1.17781(15) 0.66700(15) 0.28823(11) 0.0566(7) Uani 1 1 d . . . . .
O1 O 0.81061(13) 0.49418(17) 0.62421(10) 0.0533(6) Uani 1 1 d . . . . .
O2 O 0.76721(14) 0.48267(18) 0.70508(10) 0.0564(6) Uani 1 1 d . . . . .
O5 O 1.06002(14) 0.60313(18) 0.23747(11) 0.0578(7) Uani 1 1 d . . . . .
O4 O 0.88292(14) 0.54562(15) 0.75683(10) 0.0527(6) Uani 1 1 d . . . . .
O1D O 0.8113(12) 0.4094(11) 0.8181(15) 0.0535(14) Uani 0.737(9) 1 d D U P A 1
O1W O 0.94236(14) 0.47517(17) 0.56928(10) 0.0565(6) Uani 1 1 d . . . . .
H1WA H 0.945567 0.525776 0.548349 0.085 Uiso 1 1 d R U . . .
H1WB H 0.962508 0.435014 0.545165 0.085 Uiso 1 1 d R U . . .
N3 N 1.02581(13) 0.83821(16) 0.68210(11) 0.0393(6) Uani 1 1 d . . . . .
O14 O 1.13568(14) 0.8193(2) 0.71307(11) 0.0702(9) Uani 1 1 d . . . . .
O10 O 0.58998(16) 0.4722(2) 0.46056(13) 0.0707(8) Uani 1 1 d . . . . .
O13 O 0.92933(14) 0.8622(3) 0.62752(12) 0.0785(10) Uani 1 1 d . . . . .
N4 N 1.16679(18) 0.9098(2) 0.46301(13) 0.0557(8) Uani 1 1 d . . . . .
O15 O 1.05301(17) 0.9239(2) 0.43216(12) 0.0712(9) Uani 1 1 d . . . . .
N2 N 0.76694(16) 0.6474(3) 0.28235(14) 0.0624(9) Uani 1 1 d . . . . .
N1 N 0.61998(15) 0.5909(2) 0.50005(13) 0.0538(7) Uani 1 1 d . . . . .
O9 O 0.6598(3) 0.7175(2) 0.51545(15) 0.0952(12) Uani 1 1 d . . . . .
C52 C 1.16258(17) 0.6905(2) 0.33364(14) 0.0430(7) Uani 1 1 d . . . . .
C48 C 1.18754(17) 0.7716(2) 0.35044(14) 0.0436(7) Uani 1 1 d . . . . .
O16 O 1.26422(16) 0.9034(3) 0.51562(14) 0.0887(12) Uani 1 1 d . . . . .
C47 C 1.16888(17) 0.8034(2) 0.39910(14) 0.0440(7) Uani 1 1 d . . . . .
H47 H 1.141252 0.773400 0.421620 0.053 Uiso 1 1 calc R U . . .
C29 C 0.96925(16) 0.7145(2) 0.70351(13) 0.0414(7) Uani 1 1 d . . . . .
H29 H 0.974073 0.696908 0.667690 0.050 Uiso 1 1 calc R U . . .
C46 C 1.19068(18) 0.8784(2) 0.41443(14) 0.0460(7) Uani 1 1 d . . . . .
C28 C 0.93747(17) 0.6663(2) 0.73964(13) 0.0422(7) Uani 1 1 d . . . . .
O12 O 0.7304(2) 0.5203(2) 0.26404(18) 0.0970(12) Uani 1 1 d . . . . .
C1 C 0.76270(19) 0.4977(2) 0.65536(14) 0.0473(8) Uani 1 1 d . . . . .
C26 C 1.01137(19) 0.6014(2) 0.26720(14) 0.0490(8) Uani 1 1 d . . . . .
C49 C 1.2297(2) 0.8154(2) 0.31915(15) 0.0510(8) Uani 1 1 d . . . . .
H49 H 1.243874 0.793515 0.286506 0.061 Uiso 1 1 calc R U . . .
C2 C 0.69453(18) 0.5196(2) 0.63076(14) 0.0469(8) Uani 1 1 d . . . . .
C35 C 1.09483(17) 0.8513(2) 0.68326(13) 0.0472(8) Uani 1 1 d . . . . .
C4 C 0.62531(18) 0.5639(2) 0.55450(15) 0.0517(8) Uani 1 1 d . . . . .
C40 C 1.1226(2) 0.8059(2) 0.57205(14) 0.0506(8) Uani 1 1 d . . . . .
H40 H 1.142974 0.754596 0.572767 0.061 Uiso 1 1 calc R U . . .
C27 C 0.91242(17) 0.5861(2) 0.72269(13) 0.0440(7) Uani 1 1 d . . . . .
C51 C 1.2315(2) 0.9229(2) 0.38206(16) 0.0517(8) Uani 1 1 d . . . . .
H51 H 1.245533 0.975054 0.392483 0.062 Uiso 1 1 calc R U . . .
C30 C 0.99385(16) 0.7882(2) 0.71992(13) 0.0418(7) Uani 1 1 d . . . . .
C34 C 0.98959(18) 0.8744(2) 0.63938(14) 0.0511(9) Uani 1 1 d . . . . .
C39 C 1.06323(18) 0.8197(2) 0.54834(14) 0.0492(8) Uani 1 1 d . . . . .
H39 H 1.037545 0.778972 0.530131 0.059 Uiso 1 1 calc R U . . .
C3 C 0.68805(18) 0.5467(2) 0.57733(15) 0.0481(8) Uani 1 1 d . . . . .
H3 H 0.727133 0.552846 0.557274 0.058 Uiso 1 1 calc R U . . .
C21 C 0.88782(19) 0.6264(2) 0.27324(15) 0.0517(8) Uani 1 1 d . U . . .
H21 H 0.893139 0.614374 0.310533 0.062 Uiso 1 1 calc R U . . .
C19 C 0.72314(19) 0.5831(3) 0.28600(18) 0.0578(9) Uani 1 1 d . . . . .
C36 C 1.0376(2) 0.9261(2) 0.61058(15) 0.0579(10) Uani 1 1 d . . . . .
H36 H 1.024476 0.983322 0.613580 0.069 Uiso 1 1 calc R U . . .
C38 C 1.0381(2) 0.9015(3) 0.55120(15) 0.0564(10) Uani 1 1 d . . . . .
H38 H 0.991934 0.906741 0.532604 0.068 Uiso 1 1 calc R U . . .
C17 C 0.66759(18) 0.6072(3) 0.32180(16) 0.0536(9) Uani 1 1 d . . . . .
H17 H 0.622666 0.605792 0.300910 0.064 Uiso 1 1 calc R U . . .
C50 C 1.2514(2) 0.8904(2) 0.33476(16) 0.0572(10) Uani 1 1 d . . . . .
H50 H 1.280095 0.919777 0.312787 0.069 Uiso 1 1 calc R U . . .
C14 C 0.73179(19) 0.5609(3) 0.40312(16) 0.0540(9) Uani 1 1 d . . . . .
H14 H 0.759649 0.516181 0.412173 0.065 Uiso 1 1 calc R U . . .
C37 C 1.1064(2) 0.9118(3) 0.63859(15) 0.0607(11) Uani 1 1 d . . . . .
H37 H 1.125032 0.962581 0.654444 0.073 Uiso 1 1 calc R U . . .
C11 C 0.60950(18) 0.5886(3) 0.40562(17) 0.0584(10) Uani 1 1 d . . . . .
H11 H 0.564940 0.589523 0.384194 0.070 Uiso 1 1 calc R U . . .
C44 C 1.0981(2) 0.9304(2) 0.46769(17) 0.0589(10) Uani 1 1 d . . . . .
C9 C 0.60383(18) 0.5415(3) 0.45633(17) 0.0544(9) Uani 1 1 d . . . . .
C33 C 0.9327(2) 0.6923(3) 0.79306(15) 0.0613(11) Uani 1 1 d . . . . .
H33 H 0.911029 0.659741 0.818099 0.074 Uiso 1 1 calc R U . . .
C13 C 0.74935(19) 0.6318(3) 0.41745(16) 0.0645(12) Uani 1 1 d . . . . .
H13 H 0.791136 0.643520 0.436840 0.077 Uiso 1 1 calc R U . . .
C22 C 0.9433(2) 0.6236(3) 0.24243(16) 0.0660(11) Uani 1 1 d . U . . .
C31 C 0.9890(2) 0.8153(3) 0.77227(15) 0.0583(10) Uani 1 1 d . . . . .
H31 H 1.005255 0.866495 0.782874 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6368(2) 0.5114(3) 0.65973(17) 0.0611(10) Uani 1 1 d . . . . .
H7 H 0.640982 0.495453 0.696393 0.073 Uiso 1 1 calc R U . . .
C15 C 0.66572(19) 0.5524(2) 0.37169(16) 0.0529(8) Uani 1 1 d . . . . .
H15 H 0.655903 0.495810 0.361493 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5659(2) 0.5560(3) 0.58211(19) 0.0676(12) Uani 1 1 d . . . . .
H5 H 0.522701 0.569996 0.565946 0.081 Uiso 1 1 calc R U . . .
C10 C 0.6296(2) 0.6720(3) 0.42372(19) 0.0652(11) Uani 1 1 d . . . . .
H10 H 0.592894 0.710709 0.412472 0.078 Uiso 1 1 calc R U . . .
C43 C 1.1575(3) 0.9455(3) 0.55321(17) 0.0686(13) Uani 1 1 d . . . . .
H43 H 1.173688 0.996998 0.569580 0.082 Uiso 1 1 calc R U . . .
C42 C 1.0893(2) 0.9548(2) 0.52535(16) 0.0597(10) Uani 1 1 d . . . . .
H42 H 1.074484 1.011591 0.526790 0.072 Uiso 1 1 calc R U . . .
C41 C 1.15619(18) 0.8766(3) 0.59801(15) 0.0639(12) Uani 1 1 d . . . . .
H41 H 1.202187 0.864474 0.615154 0.077 Uiso 1 1 calc R U . . .
C45 C 1.2051(2) 0.9168(3) 0.51096(17) 0.0678(12) Uani 1 1 d . . . . .
C8 C 0.6383(2) 0.6678(3) 0.48446(19) 0.0651(11) Uani 1 1 d . . . . .
C32 C 0.9594(3) 0.7648(3) 0.80890(16) 0.0729(14) Uani 1 1 d . . . . .
H32 H 0.957651 0.780867 0.845362 0.087 Uiso 1 1 calc R U . . .
N1D N 0.7810(3) 0.2821(3) 0.8348(2) 0.0685(16) Uani 0.737(9) 1 d D U P A 1
C16 C 0.6845(2) 0.6918(3) 0.33865(18) 0.0649(11) Uani 1 1 d . . . . .
H16 H 0.646826 0.728482 0.326131 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6965(3) 0.6963(3) 0.40034(19) 0.0690(11) Uani 1 1 d . . . . .
H12 H 0.711445 0.750506 0.412585 0.083 Uiso 1 1 calc R U . . .
C6 C 0.5735(2) 0.5264(4) 0.63505(19) 0.0742(13) Uani 1 1 d . . . . .
H6 H 0.534235 0.516498 0.654210 0.089 Uiso 1 1 calc R U . . .
C18 C 0.7483(3) 0.7115(4) 0.3108(2) 0.0874(17) Uani 1 1 d . . . . .
C20 C 0.8248(2) 0.6465(4) 0.25066(19) 0.0815(16) Uani 1 1 d . U . . .
N300 N 0.9248(6) 0.7192(5) 0.4617(4) 0.0846(16) Uani 0.629(5) 1 d D U P B 1
C1D C 0.7654(3) 0.3555(4) 0.8167(2) 0.0618(16) Uani 0.737(9) 1 d D U P A 1
C2D C 0.6937(6) 0.3682(7) 0.7940(6) 0.086(3) Uani 0.737(9) 1 d D U P A 1
H2DA H 0.667779 0.318779 0.797170 0.130 Uiso 0.737(9) 1 calc R U P A 1
H2DB H 0.672410 0.410600 0.814099 0.130 Uiso 0.737(9) 1 calc R U P A 1
H2DC H 0.694139 0.383314 0.756034 0.130 Uiso 0.737(9) 1 calc R U P A 1
C3D C 0.7294(4) 0.2199(5) 0.8411(5) 0.081(2) Uani 0.737(9) 1 d D U P A 1
H3DA H 0.751466 0.171106 0.854790 0.121 Uiso 0.737(9) 1 calc R U P A 1
H3DB H 0.696667 0.238146 0.866473 0.121 Uiso 0.737(9) 1 calc R U P A 1
H3DC H 0.705591 0.209110 0.806109 0.121 Uiso 0.737(9) 1 calc R U P A 1
C23B C 0.9377(5) 0.6165(7) 0.1853(3) 0.073(2) Uani 0.573(5) 1 d . . P C 2
H23B H 0.975362 0.603253 0.165048 0.088 Uiso 0.573(5) 1 calc R U P C 2
C301 C 0.8741(7) 0.6825(12) 0.5447(5) 0.090(3) Uani 0.629(5) 1 d D U P B 1
H30A H 0.852552 0.734479 0.538228 0.135 Uiso 0.629(5) 1 calc R U P B 1
H30B H 0.839203 0.641028 0.544173 0.135 Uiso 0.629(5) 1 calc R U P B 1
H30C H 0.899343 0.682849 0.579854 0.135 Uiso 0.629(5) 1 calc R U P B 1
C4D C 0.8513(3) 0.2610(5) 0.8500(4) 0.078(2) Uani 0.737(9) 1 d D U P A 1
H4DA H 0.853445 0.205599 0.862218 0.117 Uiso 0.737(9) 1 calc R U P A 1
H4DB H 0.878795 0.267297 0.818786 0.117 Uiso 0.737(9) 1 calc R U P A 1
H4DC H 0.868875 0.296025 0.879071 0.117 Uiso 0.737(9) 1 calc R U P A 1
O300 O 0.9567(5) 0.6012(5) 0.5012(4) 0.127(2) Uani 0.629(5) 1 d D U P B 1
C302 C 0.9223(4) 0.6660(5) 0.5013(3) 0.0772(15) Uani 0.629(5) 1 d D U P B 1
C25B C 0.8177(5) 0.6373(8) 0.1927(4) 0.083(2) Uani 0.573(5) 1 d . . P C 2
H25B H 0.773488 0.635964 0.175372 0.099 Uiso 0.573(5) 1 calc R U P C 2
C303 C 0.8901(5) 0.7956(6) 0.4541(5) 0.103(3) Uani 0.629(5) 1 d D U P B 1
H30D H 0.903190 0.820111 0.420551 0.154 Uiso 0.629(5) 1 calc R U P B 1
H30E H 0.840914 0.787206 0.452315 0.154 Uiso 0.629(5) 1 calc R U P B 1
H30F H 0.903105 0.830858 0.484404 0.154 Uiso 0.629(5) 1 calc R U P B 1
C304 C 0.9682(6) 0.6975(8) 0.4187(4) 0.108(3) Uani 0.629(5) 1 d D U P B 1
H30G H 0.966953 0.739797 0.391603 0.162 Uiso 0.629(5) 1 calc R U P B 1
H30H H 1.014966 0.690465 0.433708 0.162 Uiso 0.629(5) 1 calc R U P B 1
H30I H 0.952001 0.647649 0.402061 0.162 Uiso 0.629(5) 1 calc R U P B 1
C24B C 0.8736(5) 0.6304(9) 0.1616(4) 0.095(3) Uani 0.573(5) 1 d . . P C 2
H24B H 0.867647 0.635215 0.123596 0.114 Uiso 0.573(5) 1 calc R U P C 2
C25A C 0.8130(6) 0.6950(11) 0.2046(5) 0.083(2) Uani 0.427(5) 1 d . U P C 1
H25A H 0.771173 0.721093 0.195482 0.099 Uiso 0.427(5) 1 calc R U P C 1
C24A C 0.8710(7) 0.7002(12) 0.1733(5) 0.095(3) Uani 0.427(5) 1 d . U P C 1
H24A H 0.867675 0.724998 0.138994 0.114 Uiso 0.427(5) 1 calc R U P C 1
C23A C 0.9327(6) 0.6684(10) 0.1939(5) 0.073(2) Uani 0.427(5) 1 d . U P C 1
H23A H 0.971275 0.677505 0.173683 0.088 Uiso 0.427(5) 1 calc R U P C 1
O11 O 0.7573(5) 0.7882(5) 0.3113(4) 0.0746(14) Uani 0.427(5) 1 d . . P C 1
O200 O 0.9688(8) 0.6260(8) 0.4732(7) 0.127(2) Uani 0.371(5) 1 d D U P B 2
N201 N 0.8985(6) 0.7194(6) 0.5012(5) 0.0772(15) Uani 0.371(5) 1 d D U P B 2
C201 C 0.8666(6) 0.7973(7) 0.4927(6) 0.069(3) Uani 0.371(5) 1 d D U P B 2
H20A H 0.839535 0.810003 0.523267 0.103 Uiso 0.371(5) 1 calc R U P B 2
H20B H 0.901785 0.837885 0.489532 0.103 Uiso 0.371(5) 1 calc R U P B 2
H20C H 0.837028 0.796219 0.459585 0.103 Uiso 0.371(5) 1 calc R U P B 2
C202 C 0.9375(13) 0.6915(11) 0.4637(7) 0.0846(16) Uani 0.371(5) 1 d D U P B 2
C203 C 0.9442(12) 0.7415(13) 0.4142(7) 0.108(3) Uani 0.371(5) 1 d D U P B 2
H20D H 0.915458 0.788798 0.416022 0.162 Uiso 0.371(5) 1 calc R U P B 2
H20E H 0.991668 0.757787 0.412011 0.162 Uiso 0.371(5) 1 calc R U P B 2
H20F H 0.929923 0.710286 0.382183 0.162 Uiso 0.371(5) 1 calc R U P B 2
C204 C 0.8927(15) 0.675(2) 0.5523(9) 0.090(3) Uani 0.371(5) 1 d D U P B 2
H20G H 0.862106 0.704276 0.574968 0.135 Uiso 0.371(5) 1 calc R U P B 2
H20H H 0.874510 0.622153 0.544526 0.135 Uiso 0.371(5) 1 calc R U P B 2
H20I H 0.937647 0.671017 0.571069 0.135 Uiso 0.371(5) 1 calc R U P B 2
N100 N 0.7477(7) 0.3044(10) 0.8239(7) 0.068(3) Uani 0.263(9) 1 d D U P A 2
C100 C 0.8056(7) 0.3439(10) 0.8340(6) 0.060(3) Uani 0.263(9) 1 d D U P A 2
C101 C 0.8648(10) 0.2995(14) 0.8607(11) 0.078(2) Uani 0.263(9) 1 d D U P A 2
H10A H 0.849568 0.247295 0.872777 0.117 Uiso 0.263(9) 1 calc R U P A 2
H10B H 0.899959 0.292237 0.834958 0.117 Uiso 0.263(9) 1 calc R U P A 2
H10C H 0.883543 0.329944 0.891726 0.117 Uiso 0.263(9) 1 calc R U P A 2
O100 O 0.807(3) 0.414(3) 0.814(4) 0.0535(14) Uani 0.263(9) 1 d D U P A 2
C102 C 0.6951(19) 0.344(2) 0.7882(18) 0.086(3) Uani 0.263(9) 1 d D U P A 2
H10D H 0.655076 0.308944 0.783835 0.130 Uiso 0.263(9) 1 calc R U P A 2
H10E H 0.682186 0.394246 0.804090 0.130 Uiso 0.263(9) 1 calc R U P A 2
H10F H 0.713035 0.353249 0.752969 0.130 Uiso 0.263(9) 1 calc R U P A 2
C103 C 0.7497(15) 0.2180(12) 0.8357(16) 0.081(2) Uani 0.263(9) 1 d D U P A 2
H10G H 0.704795 0.194770 0.826896 0.121 Uiso 0.263(9) 1 calc R U P A 2
H10H H 0.783201 0.192329 0.813919 0.121 Uiso 0.263(9) 1 calc R U P A 2
H10I H 0.762396 0.209704 0.873911 0.121 Uiso 0.263(9) 1 calc R U P A 2
O11A O 0.7938(4) 0.7631(4) 0.3159(3) 0.0746(14) Uani 0.573(5) 1 d . . P C 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 Cu2 2.6440(6) . ?
Cu1 O8 1.978(3) 3_766 ?
Cu1 O6 1.966(3) 3_766 ?
Cu1 O3 1.970(3) . ?
Cu1 O1 1.960(3) . ?
Cu1 O1W 2.150(2) . ?
Cu2 O7 1.970(3) 3_766 ?
Cu2 O2 1.951(3) . ?
Cu2 O5 1.961(3) 3_766 ?
Cu2 O4 1.957(3) . ?
Cu2 O1D 2.16(4) . ?
Cu2 O100 2.08(11) . ?
O8 C52 1.254(4) . ?
O6 C26 1.259(4) . ?
O3 C27 1.256(4) . ?
O7 C52 1.251(4) . ?
O1 C1 1.261(4) . ?
O2 C1 1.261(4) . ?
O5 C26 1.248(4) . ?
O4 C27 1.259(4) . ?
O1D C1D 1.279(10) . ?
O1W H1WA 1.0012 . ?
O1W H1WB 1.0016 . ?
N3 C35 1.378(4) . ?
N3 C30 1.436(4) . ?
N3 C34 1.385(4) . ?
O14 C35 1.190(5) . ?
O10 C9 1.202(5) . ?
O13 C34 1.224(5) . ?
N4 C46 1.426(4) . ?
N4 C44 1.411(5) . ?
N4 C45 1.378(6) . ?
O15 C44 1.220(6) . ?
N2 C19 1.389(5) . ?
N2 C18 1.353(8) . ?
N2 C20 1.427(6) . ?
N1 C4 1.427(5) . ?
N1 C9 1.390(5) . ?
N1 C8 1.403(6) . ?
O9 C8 1.197(6) . ?
C52 C48 1.499(5) . ?
C48 C47 1.395(4) . ?
C48 C49 1.387(5) . ?
O16 C45 1.186(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.379(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.389(4) . ?
C29 C30 1.383(5) . ?
C46 C51 1.392(5) . ?
C28 C27 1.488(5) . ?
C28 C33 1.409(5) . ?
O12 C19 1.202(6) . ?
C1 C2 1.489(5) . ?
C26 C22 1.491(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.378(5) . ?
C2 C3 1.404(5) . ?
C2 C7 1.392(5) . ?
C35 C37 1.535(5) . ?
C4 C3 1.361(5) . ?
C4 C5 1.401(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.300(5) . ?
C40 C41 1.489(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.377(5) . ?
C30 C31 1.389(5) . ?
C34 C36 1.499(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.464(6) . ?
C3 H3 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.375(6) . ?
C21 C20 1.375(6) . ?
C19 C17 1.510(6) . ?
C36 H36 1.0000 . ?
C36 C38 1.536(5) . ?
C36 C37 1.507(7) . ?
C38 H38 1.0000 . ?
C38 C42 1.522(6) . ?
C17 H17 1.0000 . ?
C17 C15 1.548(5) . ?
C17 C16 1.513(6) . ?
C50 H50 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.284(7) . ?
C14 C15 1.485(5) . ?
C37 H37 1.0000 . ?
C37 C41 1.568(5) . ?
C11 H11 1.0000 . ?
C11 C9 1.500(6) . ?
C11 C15 1.559(6) . ?
C11 C10 1.517(7) . ?
C44 C42 1.513(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.546(7) . ?
C22 C23B 1.424(9) . ?
C22 C23A 1.428(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.400(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.380(7) . ?
C15 H15 1.0000 . ?
C5 H5 0.9500 . ?
C5 C6 1.409(7) . ?
C10 H10 1.0000 . ?
C10 C8 1.513(6) . ?
C10 C12 1.530(7) . ?
C43 H43 1.0000 . ?
C43 C42 1.483(7) . ?
C43 C41 1.609(7) . ?
C43 C45 1.532(6) . ?
C42 H42 1.0000 . ?
C41 H41 1.0000 . ?
C32 H32 0.9500 . ?
N1D C1D 1.344(6) . ?
N1D C3D 1.475(7) . ?
N1D C4D 1.457(7) . ?
C16 H16 1.0000 . ?
C16 C12 1.541(6) . ?
C16 C18 1.511(7) . ?
C12 H12 1.0000 . ?
C6 H6 0.9500 . ?
C18 O11 1.301(10) . ?
C18 O11A 1.248(8) . ?
C20 C25B 1.450(11) . ?
C20 C25A 1.414(14) . ?
N300 C302 1.335(8) . ?
N300 C303 1.462(8) . ?
N300 C304 1.458(8) . ?
C1D C2D 1.506(8) . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.383(13) . ?
C301 H30A 0.9800 . ?
C301 H30B 0.9800 . ?
C301 H30C 0.9800 . ?
C301 C302 1.507(9) . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
O300 C302 1.283(8) . ?
C25B H25B 0.9500 . ?
C25B C24B 1.390(14) . ?
C303 H30D 0.9800 . ?
C303 H30E 0.9800 . ?
C303 H30F 0.9800 . ?
C304 H30G 0.9800 . ?
C304 H30H 0.9800 . ?
C304 H30I 0.9800 . ?
C24B H24B 0.9500 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.425(18) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.398(18) . ?
C23A H23A 0.9500 . ?
O200 C202 1.277(9) . ?
N201 C201 1.462(9) . ?
N201 C202 1.330(9) . ?
N201 C204 1.481(10) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 C203 1.504(9) . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
C204 H20G 0.9800 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
N100 C100 1.332(10) . ?
N100 C102 1.479(10) . ?
N100 C103 1.480(10) . ?
C100 C101 1.506(10) . ?
C100 O100 1.281(10) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 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
O8 Cu1 Cu2 83.86(7) 3_766 . ?
O8 Cu1 O1W 96.19(11) 3_766 . ?
O6 Cu1 Cu2 84.77(7) 3_766 . ?
O6 Cu1 O8 90.37(12) 3_766 3_766 ?
O6 Cu1 O3 88.65(12) 3_766 . ?
O6 Cu1 O1W 97.02(10) 3_766 . ?
O3 Cu1 Cu2 82.93(7) . . ?
O3 Cu1 O8 166.78(10) . 3_766 ?
O3 Cu1 O1W 97.01(11) . . ?
O1 Cu1 Cu2 83.39(7) . . ?
O1 Cu1 O8 88.60(12) . 3_766 ?
O1 Cu1 O6 168.17(10) . 3_766 ?
O1 Cu1 O3 89.67(12) . . ?
O1 Cu1 O1W 94.81(11) . . ?
O1W Cu1 Cu2 178.20(8) . . ?
O7 Cu2 Cu1 84.24(7) 3_766 . ?
O7 Cu2 O1D 91.5(7) 3_766 . ?
O7 Cu2 O100 92(2) 3_766 . ?
O2 Cu2 Cu1 84.83(7) . . ?
O2 Cu2 O7 88.64(13) . 3_766 ?
O2 Cu2 O5 168.21(10) . 3_766 ?
O2 Cu2 O4 89.94(13) . . ?
O2 Cu2 O1D 99.6(5) . . ?
O2 Cu2 O100 96.1(14) . . ?
O5 Cu2 Cu1 83.39(7) 3_766 . ?
O5 Cu2 O7 90.47(13) 3_766 3_766 ?
O5 Cu2 O1D 92.2(5) 3_766 . ?
O5 Cu2 O100 95.7(14) 3_766 . ?
O4 Cu2 Cu1 85.27(7) . . ?
O4 Cu2 O7 169.50(10) . 3_766 ?
O4 Cu2 O5 88.80(13) . 3_766 ?
O4 Cu2 O1D 99.0(7) . . ?
O4 Cu2 O100 99(2) . . ?
O1D Cu2 Cu1 173.8(7) . . ?
O100 Cu2 Cu1 176(2) . . ?
C52 O8 Cu1 122.6(2) . 3_766 ?
C26 O6 Cu1 121.4(2) . 3_766 ?
C27 O3 Cu1 123.8(2) . . ?
C52 O7 Cu2 122.6(2) . 3_766 ?
C1 O1 Cu1 123.5(2) . . ?
C1 O2 Cu2 122.1(2) . . ?
C26 O5 Cu2 123.3(2) . 3_766 ?
C27 O4 Cu2 121.7(2) . . ?
C1D O1D Cu2 115(2) . . ?
Cu1 O1W H1WA 128.4 . . ?
Cu1 O1W H1WB 128.9 . . ?
H1WA O1W H1WB 102.7 . . ?
C35 N3 C30 123.6(3) . . ?
C35 N3 C34 114.1(3) . . ?
C34 N3 C30 122.2(3) . . ?
C44 N4 C46 122.0(4) . . ?
C45 N4 C46 125.0(4) . . ?
C45 N4 C44 112.7(3) . . ?
C19 N2 C20 123.4(5) . . ?
C18 N2 C19 113.2(4) . . ?
C18 N2 C20 123.4(4) . . ?
C9 N1 C4 123.6(4) . . ?
C9 N1 C8 112.6(3) . . ?
C8 N1 C4 123.4(4) . . ?
O8 C52 C48 117.1(3) . . ?
O7 C52 O8 126.5(3) . . ?
O7 C52 C48 116.4(3) . . ?
C47 C48 C52 119.4(3) . . ?
C49 C48 C52 121.6(3) . . ?
C49 C48 C47 119.0(3) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.8(3) . . ?
C46 C47 H47 120.1 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.7(3) . . ?
C47 C46 N4 117.3(3) . . ?
C47 C46 C51 120.8(3) . . ?
C51 C46 N4 121.8(3) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 C33 119.4(3) . . ?
C33 C28 C27 120.5(3) . . ?
O1 C1 O2 125.8(4) . . ?
O1 C1 C2 116.8(3) . . ?
O2 C1 C2 117.4(3) . . ?
O6 C26 C22 116.2(3) . . ?
O5 C26 O6 126.8(4) . . ?
O5 C26 C22 117.1(3) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 H49 119.5 . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.6(3) . . ?
C7 C2 C3 119.6(4) . . ?
N3 C35 C37 106.4(3) . . ?
O14 C35 N3 124.9(3) . . ?
O14 C35 C37 128.8(3) . . ?
C3 C4 N1 118.4(3) . . ?
C3 C4 C5 122.8(4) . . ?
C5 C4 N1 118.8(4) . . ?
C39 C40 H40 122.6 . . ?
C39 C40 C41 114.7(4) . . ?
C41 C40 H40 122.6 . . ?
O3 C27 O4 126.1(3) . . ?
O3 C27 C28 116.7(3) . . ?
O4 C27 C28 117.2(3) . . ?
C46 C51 H51 120.4 . . ?
C50 C51 C46 119.2(3) . . ?
C50 C51 H51 120.4 . . ?
C29 C30 N3 119.3(3) . . ?
C29 C30 C31 121.8(3) . . ?
C31 C30 N3 118.9(3) . . ?
N3 C34 C36 108.1(3) . . ?
O13 C34 N3 124.0(3) . . ?
O13 C34 C36 127.8(4) . . ?
C40 C39 H39 121.8 . . ?
C40 C39 C38 116.4(4) . . ?
C38 C39 H39 121.8 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.7(4) . . ?
C20 C21 H21 119.6 . . ?
N2 C19 C17 107.9(4) . . ?
O12 C19 N2 124.1(4) . . ?
O12 C19 C17 128.0(4) . . ?
C34 C36 H36 110.3 . . ?
C34 C36 C38 110.3(4) . . ?
C34 C36 C37 105.3(3) . . ?
C38 C36 H36 110.3 . . ?
C37 C36 H36 110.3 . . ?
C37 C36 C38 110.1(3) . . ?
C39 C38 C36 108.8(3) . . ?
C39 C38 H38 111.2 . . ?
C39 C38 C42 107.2(3) . . ?
C36 C38 H38 111.2 . . ?
C42 C38 C36 107.0(4) . . ?
C42 C38 H38 111.2 . . ?
C19 C17 H17 109.8 . . ?
C19 C17 C15 111.6(3) . . ?
C19 C17 C16 105.1(3) . . ?
C15 C17 H17 109.8 . . ?
C16 C17 H17 109.8 . . ?
C16 C17 C15 110.6(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.9 . . ?
C13 C14 H14 121.7 . . ?
C13 C14 C15 116.7(4) . . ?
C15 C14 H14 121.7 . . ?
C35 C37 H37 110.3 . . ?
C35 C37 C41 110.1(4) . . ?
C36 C37 C35 105.7(3) . . ?
C36 C37 H37 110.3 . . ?
C36 C37 C41 110.1(3) . . ?
C41 C37 H37 110.3 . . ?
C9 C11 H11 110.4 . . ?
C9 C11 C15 110.1(3) . . ?
C9 C11 C10 105.6(3) . . ?
C15 C11 H11 110.4 . . ?
C10 C11 H11 110.4 . . ?
C10 C11 C15 109.9(3) . . ?
N4 C44 C42 108.1(4) . . ?
O15 C44 N4 125.4(4) . . ?
O15 C44 C42 126.3(4) . . ?
O10 C9 N1 123.5(4) . . ?
O10 C9 C11 127.8(4) . . ?
N1 C9 C11 108.6(4) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C14 C13 H13 123.0 . . ?
C14 C13 C12 114.0(3) . . ?
C12 C13 H13 123.0 . . ?
C21 C22 C26 120.4(3) . . ?
C21 C22 C23B 123.1(5) . . ?
C21 C22 C23A 112.0(6) . . ?
C23B C22 C26 113.8(5) . . ?
C23A C22 C26 124.2(6) . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.0(4) . . ?
C32 C31 H31 121.0 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C17 C15 C11 104.8(3) . . ?
C17 C15 H15 112.0 . . ?
C14 C15 C17 107.6(3) . . ?
C14 C15 C11 107.9(3) . . ?
C14 C15 H15 112.0 . . ?
C11 C15 H15 112.0 . . ?
C4 C5 H5 121.7 . . ?
C4 C5 C6 116.7(4) . . ?
C6 C5 H5 121.7 . . ?
C11 C10 H10 110.3 . . ?
C11 C10 C12 110.4(4) . . ?
C8 C10 C11 105.4(4) . . ?
C8 C10 H10 110.3 . . ?
C8 C10 C12 110.2(4) . . ?
C12 C10 H10 110.3 . . ?
C42 C43 H43 111.0 . . ?
C42 C43 C41 110.3(3) . . ?
C42 C43 C45 106.8(4) . . ?
C41 C43 H43 111.0 . . ?
C45 C43 H43 111.0 . . ?
C45 C43 C41 106.6(4) . . ?
C38 C42 H42 110.0 . . ?
C44 C42 C38 111.1(4) . . ?
C44 C42 H42 110.0 . . ?
C43 C42 C38 110.3(3) . . ?
C43 C42 C44 105.2(3) . . ?
C43 C42 H42 110.0 . . ?
C40 C41 C37 107.5(3) . . ?
C40 C41 C43 107.4(3) . . ?
C40 C41 H41 113.0 . . ?
C37 C41 C43 102.3(4) . . ?
C37 C41 H41 113.0 . . ?
C43 C41 H41 113.0 . . ?
N4 C45 C43 107.1(4) . . ?
O16 C45 N4 123.5(4) . . ?
O16 C45 C43 129.3(4) . . ?
N1 C8 C10 107.7(4) . . ?
O9 C8 N1 123.5(4) . . ?
O9 C8 C10 128.7(5) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C1D N1D C3D 122.7(7) . . ?
C1D N1D C4D 120.3(6) . . ?
C4D N1D C3D 117.0(6) . . ?
C17 C16 H16 110.2 . . ?
C17 C16 C12 109.9(3) . . ?
C12 C16 H16 110.2 . . ?
C18 C16 C17 104.7(4) . . ?
C18 C16 H16 110.2 . . ?
C18 C16 C12 111.4(4) . . ?
C13 C12 H12 111.9 . . ?
C10 C12 C13 107.0(3) . . ?
C10 C12 C16 106.5(4) . . ?
C10 C12 H12 111.9 . . ?
C16 C12 C13 107.5(4) . . ?
C16 C12 H12 111.9 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N2 C18 C16 109.1(4) . . ?
O11 C18 N2 138.8(6) . . ?
O11 C18 C16 109.3(7) . . ?
O11A C18 N2 112.9(6) . . ?
O11A C18 C16 136.0(6) . . ?
N2 C20 C25B 121.4(5) . . ?
C21 C20 N2 120.7(4) . . ?
C21 C20 C25B 114.1(6) . . ?
C21 C20 C25A 124.9(6) . . ?
C25A C20 N2 110.3(7) . . ?
C302 N300 C303 130.2(9) . . ?
C302 N300 C304 115.2(8) . . ?
C304 N300 C303 114.6(8) . . ?
O1D C1D N1D 119.5(9) . . ?
O1D C1D C2D 123.9(10) . . ?
N1D C1D C2D 116.5(8) . . ?
C1D C2D H2DA 109.5 . . ?
C1D C2D H2DB 109.5 . . ?
C1D C2D H2DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
C22 C23B H23B 122.5 . . ?
C24B C23B C22 115.1(8) . . ?
C24B C23B H23B 122.5 . . ?
H30A C301 H30B 109.5 . . ?
H30A C301 H30C 109.5 . . ?
H30B C301 H30C 109.5 . . ?
C302 C301 H30A 109.5 . . ?
C302 C301 H30B 109.5 . . ?
C302 C301 H30C 109.5 . . ?
N1D C4D H4DA 109.5 . . ?
N1D C4D H4DB 109.5 . . ?
N1D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
N300 C302 C301 117.4(9) . . ?
O300 C302 N300 121.5(8) . . ?
O300 C302 C301 121.1(9) . . ?
C20 C25B H25B 118.9 . . ?
C24B C25B C20 122.2(8) . . ?
C24B C25B H25B 118.9 . . ?
N300 C303 H30D 109.5 . . ?
N300 C303 H30E 109.5 . . ?
N300 C303 H30F 109.5 . . ?
H30D C303 H30E 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?
N300 C304 H30G 109.5 . . ?
N300 C304 H30H 109.5 . . ?
N300 C304 H30I 109.5 . . ?
H30G C304 H30H 109.5 . . ?
H30G C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C23B C24B C25B 120.8(8) . . ?
C23B C24B H24B 119.6 . . ?
C25B C24B H24B 119.6 . . ?
C20 C25A H25A 123.8 . . ?
C20 C25A C24A 112.4(11) . . ?
C24A C25A H25A 123.8 . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A C25A 119.2(11) . . ?
C23A C24A H24A 120.4 . . ?
C22 C23A H23A 117.0 . . ?
C24A C23A C22 126.1(10) . . ?
C24A C23A H23A 117.0 . . ?
C201 N201 C204 120.9(16) . . ?
C202 N201 C201 118.5(11) . . ?
C202 N201 C204 120.4(15) . . ?
N201 C201 H20A 109.5 . . ?
N201 C201 H20B 109.5 . . ?
N201 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
O200 C202 N201 117.9(13) . . ?
O200 C202 C203 124.5(14) . . ?
N201 C202 C203 117.6(13) . . ?
C202 C203 H20D 109.5 . . ?
C202 C203 H20E 109.5 . . ?
C202 C203 H20F 109.5 . . ?
H20D C203 H20E 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
N201 C204 H20G 109.5 . . ?
N201 C204 H20H 109.5 . . ?
N201 C204 H20I 109.5 . . ?
H20G C204 H20H 109.5 . . ?
H20G C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C100 N100 C102 117(2) . . ?
C100 N100 C103 116(2) . . ?
C102 N100 C103 124(3) . . ?
N100 C100 C101 118.0(18) . . ?
O100 C100 N100 115(3) . . ?
O100 C100 C101 126(3) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 O100 Cu2 123(8) . . ?
N100 C102 H10D 109.5 . . ?
N100 C102 H10E 109.5 . . ?
N100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N100 C103 H10G 109.5 . . ?
N100 C103 H10H 109.5 . . ?
N100 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 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 O8 C52 O7 4.6(5) 3_766 . . . ?
Cu1 O8 C52 C48 -175.3(2) 3_766 . . . ?
Cu1 O6 C26 O5 -3.8(6) 3_766 . . . ?
Cu1 O6 C26 C22 175.0(3) 3_766 . . . ?
Cu1 O3 C27 O4 -4.1(5) . . . . ?
Cu1 O3 C27 C28 174.6(2) . . . . ?
Cu1 O1 C1 O2 3.8(6) . . . . ?
Cu1 O1 C1 C2 -174.5(2) . . . . ?
Cu2 O7 C52 O8 -0.5(5) 3_766 . . . ?
Cu2 O7 C52 C48 179.4(2) 3_766 . . . ?
Cu2 O2 C1 O1 -7.6(5) . . . . ?
Cu2 O2 C1 C2 170.7(2) . . . . ?
Cu2 O5 C26 O6 7.7(6) 3_766 . . . ?
Cu2 O5 C26 C22 -171.1(3) 3_766 . . . ?
Cu2 O4 C27 O3 0.3(5) . . . . ?
Cu2 O4 C27 C28 -178.4(2) . . . . ?
Cu2 O1D C1D N1D 105.6(8) . . . . ?
Cu2 O1D C1D C2D -73(3) . . . . ?
O8 C52 C48 C47 -4.0(5) . . . . ?
O8 C52 C48 C49 175.0(4) . . . . ?
O6 C26 C22 C21 3.9(6) . . . . ?
O6 C26 C22 C23B -157.7(6) . . . . ?
O6 C26 C22 C23A 161.4(9) . . . . ?
O7 C52 C48 C47 176.1(3) . . . . ?
O7 C52 C48 C49 -5.0(5) . . . . ?
O1 C1 C2 C3 -9.5(5) . . . . ?
O1 C1 C2 C7 168.6(4) . . . . ?
O2 C1 C2 C3 172.0(3) . . . . ?
O2 C1 C2 C7 -9.9(5) . . . . ?
O5 C26 C22 C21 -177.2(4) . . . . ?
O5 C26 C22 C23B 21.2(7) . . . . ?
O5 C26 C22 C23A -19.7(10) . . . . ?
N3 C35 C37 C36 -3.8(4) . . . . ?
N3 C35 C37 C41 -122.7(3) . . . . ?
N3 C30 C31 C32 -178.3(4) . . . . ?
N3 C34 C36 C38 122.6(3) . . . . ?
N3 C34 C36 C37 3.8(4) . . . . ?
O14 C35 C37 C36 174.8(4) . . . . ?
O14 C35 C37 C41 55.8(5) . . . . ?
O13 C34 C36 C38 -54.9(5) . . . . ?
O13 C34 C36 C37 -173.7(4) . . . . ?
N4 C46 C51 C50 -178.0(4) . . . . ?
N4 C44 C42 C38 -120.1(4) . . . . ?
N4 C44 C42 C43 -0.7(4) . . . . ?
O15 C44 C42 C38 54.9(6) . . . . ?
O15 C44 C42 C43 174.3(4) . . . . ?
N2 C19 C17 C15 -120.3(4) . . . . ?
N2 C19 C17 C16 -0.4(4) . . . . ?
N2 C20 C25B C24B -175.1(10) . . . . ?
N2 C20 C25A C24A 176.2(12) . . . . ?
N1 C4 C3 C2 -179.7(3) . . . . ?
N1 C4 C5 C6 177.7(4) . . . . ?
C52 C48 C47 C46 -178.9(3) . . . . ?
C52 C48 C49 C50 179.0(4) . . . . ?
C48 C47 C46 N4 176.4(3) . . . . ?
C48 C47 C46 C51 -0.4(6) . . . . ?
C48 C49 C50 C51 0.3(7) . . . . ?
C47 C48 C49 C50 -2.0(6) . . . . ?
C47 C46 C51 C50 -1.4(6) . . . . ?
C29 C28 C27 O3 2.4(5) . . . . ?
C29 C28 C27 O4 -178.7(3) . . . . ?
C29 C28 C33 C32 0.0(7) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C46 N4 C44 O15 0.1(6) . . . . ?
C46 N4 C44 C42 175.2(3) . . . . ?
C46 N4 C45 O16 6.6(8) . . . . ?
C46 N4 C45 C43 -174.6(3) . . . . ?
C46 C51 C50 C49 1.5(7) . . . . ?
C28 C29 C30 N3 -179.1(3) . . . . ?
C28 C29 C30 C31 1.3(5) . . . . ?
C28 C33 C32 C31 2.7(8) . . . . ?
O12 C19 C17 C15 59.3(6) . . . . ?
O12 C19 C17 C16 179.2(5) . . . . ?
C1 C2 C3 C4 177.7(3) . . . . ?
C1 C2 C7 C6 -175.3(4) . . . . ?
C26 C22 C23B C24B 174.9(9) . . . . ?
C26 C22 C23A C24A -170.3(13) . . . . ?
C49 C48 C47 C46 2.1(5) . . . . ?
C2 C7 C6 C5 -5.0(8) . . . . ?
C35 N3 C30 C29 -106.5(4) . . . . ?
C35 N3 C30 C31 73.0(5) . . . . ?
C35 N3 C34 O13 170.8(4) . . . . ?
C35 N3 C34 C36 -6.8(4) . . . . ?
C35 C37 C41 C40 63.4(4) . . . . ?
C35 C37 C41 C43 176.4(3) . . . . ?
C4 N1 C9 O10 3.4(6) . . . . ?
C4 N1 C9 C11 -174.6(3) . . . . ?
C4 N1 C8 O9 -0.3(7) . . . . ?
C4 N1 C8 C10 176.6(3) . . . . ?
C4 C5 C6 C7 4.6(8) . . . . ?
C40 C39 C38 C36 -56.1(4) . . . . ?
C40 C39 C38 C42 59.3(4) . . . . ?
C27 C28 C33 C32 176.5(4) . . . . ?
C30 N3 C35 O14 5.0(6) . . . . ?
C30 N3 C35 C37 -176.4(3) . . . . ?
C30 N3 C34 O13 -6.2(6) . . . . ?
C30 N3 C34 C36 176.2(3) . . . . ?
C30 C29 C28 C27 -178.5(3) . . . . ?
C30 C29 C28 C33 -2.0(5) . . . . ?
C30 C31 C32 C33 -3.3(8) . . . . ?
C34 N3 C35 O14 -171.9(4) . . . . ?
C34 N3 C35 C37 6.7(4) . . . . ?
C34 N3 C30 C29 70.1(4) . . . . ?
C34 N3 C30 C31 -110.3(4) . . . . ?
C34 C36 C38 C39 -62.8(4) . . . . ?
C34 C36 C38 C42 -178.3(3) . . . . ?
C34 C36 C37 C35 0.0(4) . . . . ?
C34 C36 C37 C41 118.9(4) . . . . ?
C39 C40 C41 C37 56.0(4) . . . . ?
C39 C40 C41 C43 -53.4(4) . . . . ?
C39 C38 C42 C44 58.6(5) . . . . ?
C39 C38 C42 C43 -57.7(4) . . . . ?
C3 C2 C7 C6 2.9(6) . . . . ?
C3 C4 C5 C6 -2.1(7) . . . . ?
C21 C22 C23B C24B 13.8(13) . . . . ?
C21 C22 C23A C24A -11.2(19) . . . . ?
C21 C20 C25B C24B -16.8(15) . . . . ?
C21 C20 C25A C24A 19.2(19) . . . . ?
C19 N2 C18 C16 0.6(5) . . . . ?
C19 N2 C18 O11 -157.1(10) . . . . ?
C19 N2 C18 O11A 167.2(5) . . . . ?
C19 N2 C20 C21 -94.2(6) . . . . ?
C19 N2 C20 C25B 62.7(9) . . . . ?
C19 N2 C20 C25A 107.7(9) . . . . ?
C19 C17 C15 C14 61.7(4) . . . . ?
C19 C17 C15 C11 176.4(3) . . . . ?
C19 C17 C16 C12 -119.0(4) . . . . ?
C19 C17 C16 C18 0.7(4) . . . . ?
C36 C38 C42 C44 175.1(3) . . . . ?
C36 C38 C42 C43 58.8(4) . . . . ?
C36 C37 C41 C40 -52.7(5) . . . . ?
C36 C37 C41 C43 60.2(4) . . . . ?
C38 C36 C37 C35 -118.9(3) . . . . ?
C38 C36 C37 C41 0.0(5) . . . . ?
C17 C16 C12 C13 52.2(5) . . . . ?
C17 C16 C12 C10 -62.2(5) . . . . ?
C17 C16 C18 N2 -0.8(5) . . . . ?
C17 C16 C18 O11 163.8(6) . . . . ?
C17 C16 C18 O11A -162.9(8) . . . . ?
C14 C13 C12 C10 56.3(5) . . . . ?
C14 C13 C12 C16 -57.7(5) . . . . ?
C37 C36 C38 C39 53.0(4) . . . . ?
C37 C36 C38 C42 -62.5(4) . . . . ?
C11 C10 C8 N1 -4.1(4) . . . . ?
C11 C10 C8 O9 172.6(5) . . . . ?
C11 C10 C12 C13 -55.5(5) . . . . ?
C11 C10 C12 C16 59.2(4) . . . . ?
C44 N4 C46 C47 -68.1(5) . . . . ?
C44 N4 C46 C51 108.6(5) . . . . ?
C44 N4 C45 O16 -178.9(5) . . . . ?
C44 N4 C45 C43 -0.1(5) . . . . ?
C9 N1 C4 C3 97.4(4) . . . . ?
C9 N1 C4 C5 -82.4(5) . . . . ?
C9 N1 C8 O9 -173.2(4) . . . . ?
C9 N1 C8 C10 3.7(5) . . . . ?
C9 C11 C15 C17 -178.6(3) . . . . ?
C9 C11 C15 C14 -64.1(4) . . . . ?
C9 C11 C10 C8 3.0(4) . . . . ?
C9 C11 C10 C12 122.0(4) . . . . ?
C33 C28 C27 O3 -174.0(4) . . . . ?
C33 C28 C27 O4 4.8(5) . . . . ?
C13 C14 C15 C17 55.5(5) . . . . ?
C13 C14 C15 C11 -57.2(5) . . . . ?
C22 C21 C20 N2 178.3(5) . . . . ?
C22 C21 C20 C25B 19.8(9) . . . . ?
C22 C21 C20 C25A -26.9(12) . . . . ?
C22 C23B C24B C25B -10.2(18) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C15 C17 C16 C12 1.6(5) . . . . ?
C15 C17 C16 C18 121.3(4) . . . . ?
C15 C14 C13 C12 1.6(5) . . . . ?
C15 C11 C9 O10 -60.3(5) . . . . ?
C15 C11 C9 N1 117.5(4) . . . . ?
C15 C11 C10 C8 -115.6(4) . . . . ?
C15 C11 C10 C12 3.3(5) . . . . ?
C5 C4 C3 C2 0.1(6) . . . . ?
C10 C11 C9 O10 -178.8(4) . . . . ?
C10 C11 C9 N1 -1.0(4) . . . . ?
C10 C11 C15 C17 -62.7(4) . . . . ?
C10 C11 C15 C14 51.7(4) . . . . ?
C42 C43 C41 C40 48.8(4) . . . . ?
C42 C43 C41 C37 -64.3(4) . . . . ?
C42 C43 C45 N4 -0.4(5) . . . . ?
C42 C43 C45 O16 178.4(5) . . . . ?
C41 C40 C39 C38 -0.8(5) . . . . ?
C41 C43 C42 C38 5.1(4) . . . . ?
C41 C43 C42 C44 -114.8(4) . . . . ?
C41 C43 C45 N4 117.5(4) . . . . ?
C41 C43 C45 O16 -63.7(7) . . . . ?
C45 N4 C46 C47 105.9(5) . . . . ?
C45 N4 C46 C51 -77.3(5) . . . . ?
C45 N4 C44 O15 -174.5(4) . . . . ?
C45 N4 C44 C42 0.5(5) . . . . ?
C45 C43 C42 C38 120.6(4) . . . . ?
C45 C43 C42 C44 0.7(5) . . . . ?
C45 C43 C41 C40 -66.8(4) . . . . ?
C45 C43 C41 C37 -179.9(3) . . . . ?
C8 N1 C4 C3 -74.7(5) . . . . ?
C8 N1 C4 C5 105.5(5) . . . . ?
C8 N1 C9 O10 176.2(4) . . . . ?
C8 N1 C9 C11 -1.7(4) . . . . ?
C8 C10 C12 C13 60.5(5) . . . . ?
C8 C10 C12 C16 175.1(4) . . . . ?
C16 C17 C15 C14 -54.9(4) . . . . ?
C16 C17 C15 C11 59.8(4) . . . . ?
C12 C10 C8 N1 -123.2(4) . . . . ?
C12 C10 C8 O9 53.5(7) . . . . ?
C12 C16 C18 N2 117.9(4) . . . . ?
C12 C16 C18 O11 -77.5(7) . . . . ?
C12 C16 C18 O11A -44.3(10) . . . . ?
C18 N2 C19 O12 -179.7(5) . . . . ?
C18 N2 C19 C17 -0.1(5) . . . . ?
C18 N2 C20 C21 87.5(7) . . . . ?
C18 N2 C20 C25B -115.6(8) . . . . ?
C18 N2 C20 C25A -70.6(9) . . . . ?
C18 C16 C12 C13 -63.4(5) . . . . ?
C18 C16 C12 C10 -177.7(4) . . . . ?
C20 N2 C19 O12 1.9(7) . . . . ?
C20 N2 C19 C17 -178.5(4) . . . . ?
C20 N2 C18 C16 179.0(4) . . . . ?
C20 N2 C18 O11 21.3(12) . . . . ?
C20 N2 C18 O11A -14.3(7) . . . . ?
C20 C21 C22 C26 -179.7(5) . . . . ?
C20 C21 C22 C23B -19.8(9) . . . . ?
C20 C21 C22 C23A 20.3(10) . . . . ?
C20 C25B C24B C23B 13(2) . . . . ?
C20 C25A C24A C23A -9(2) . . . . ?
C3D N1D C1D O1D 172(2) . . . . ?
C3D N1D C1D C2D -9.9(11) . . . . ?
C4D N1D C1D O1D -7(2) . . . . ?
C4D N1D C1D C2D 170.9(8) . . . . ?
C303 N300 C302 C301 3.6(19) . . . . ?
C303 N300 C302 O300 179.9(12) . . . . ?
C304 N300 C302 C301 -175.5(12) . . . . ?
C304 N300 C302 O300 0.8(17) . . . . ?
C25A C24A C23A C22 6(3) . . . . ?
C201 N201 C202 O200 175(2) . . . . ?
C201 N201 C202 C203 -2(3) . . . . ?
C204 N201 C202 O200 1(4) . . . . ?
C204 N201 C202 C203 -177(2) . . . . ?
N100 C100 O100 Cu2 -97(4) . . . . ?
C101 C100 O100 Cu2 74(6) . . . . ?
C102 N100 C100 C101 -168(3) . . . . ?
C102 N100 C100 O100 4(7) . . . . ?
C103 N100 C100 C101 -6(3) . . . . ?
C103 N100 C100 O100 166(7) . . . . ?

_smtbx_masks_special_details     ?
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 0.610 0.129 -0.610 3167.5 930.9 ?

_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_bd280alan
_database_code_depnum_ccdc_archive 'CCDC 2303900'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_audit_creation_date             2023-05-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?

_chemical_formula_sum            'C148.66 H167.11 Cu4 N18.66 O46.56'
_chemical_formula_weight         3214.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   19.9031(2)
_cell_length_b                   16.7668(1)
_cell_length_c                   24.9964(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.081(1)
_cell_angle_gamma                90
_cell_volume                     8320.43(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40619
_cell_measurement_theta_min      2.6230
_cell_measurement_theta_max      72.9410

_cell_measurement_temperature    100(2)
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.268

_exptl_absorpt_correction_T_min  0.2410
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3356
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89644
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.298
_diffrn_reflns_theta_min         2.745
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14251
_reflns_number_total             16543
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro

_computing_data_reduction        CrysalisPro

_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    ?
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.593
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         16543
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0995
_refine_ls_restrained_S_all      1.610
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3353
_refine_ls_wR_factor_ref         0.3470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C7S, C7T}
3. Restrained distances
 O3S-C6S = O5S-C14S = O4S-C10S = O5T-C14T = O4T-C10T = O3T-C6T
 1.26 with sigma of 0.01
 O6T-C18T = O8S-C22S
 1.26 with sigma of 0.01
 N2S-C8S = N2S-C7S = N4S-C15S = N4S-C16S = N3S-C11S = N3S-C9S
 1.47 with sigma of 0.01
 N4T-C16T = N4T-C13T = N3T-C12T = N3T-C11T = N2T-C5T = N2T-C7T
 1.47 with sigma of 0.01
 N5T-C19T = N5T-C17T = N8S-C24S = N8S-C23S
 1.47 with sigma of 0.01
 C5S-C6S = C13S-C14S = C10S-C12S = C14T-C15T = C10T-C9T
 1.52 with sigma of 0.01
 C6T-C8T = C18T-C20T = C21S-C22S
 1.52 with sigma of 0.01
 N2S-C6S = N4S-C14S = N3S-C10S = N4T-C14T = N3T-C10T = C6T-N2T
 1.33 with sigma of 0.01
 N5T-C18T = N8S-C22S
 1.33 with sigma of 0.01
 O6T-C20T
 2.45 with sigma of 0.02
 N5T-O6T
 2.3 with sigma of 0.02
 O3S-C5S
 2.44 with sigma of 0.02
 C8S-C7S
 2.4 with sigma of 0.02
 O2S-H2SA = O2S-H2SB
 0.88 with sigma of 0.01
 H2SB-H2SA
 1.33 with sigma of 0.02
 C23S-C24S
 2.4 with sigma of 0.02
 C5T-C7S
 2.4 with sigma of 0.02
 C5T-O3T
 2.4 with sigma of 0.02
4. Rigid bond restraints
 O1S, N1S, C1S, C2S, C3S, C4S
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C22S, N8S, C21S, O8S, C24S, C23S
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
O1S \\sim N1S \\sim C1S \\sim C2S \\sim C3S \\sim C4S: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
C22S \\sim N8S \\sim C21S \\sim O8S \\sim C24S \\sim C23S: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 1.7A
Uiso(O6S) = Uiso(O6T)
Uiso(C20S) = Uiso(C20T)
Uiso(C2) = Uiso(C2A)
Uiso(C3) = Uiso(C3A)
Uiso(C4) = Uiso(C4A)
Uiso(C5) = Uiso(C5A)
Uiso(C6) = Uiso(C6A)
Uiso(C7) = Uiso(C7A)
Uiso(C7S) = Uiso(C7T)
Uiso(C15S) = Uiso(C15T)
Uiso(C5S) = Uiso(C5T)
6. Others
 Sof(C6T)=Sof(O3T)=Sof(N2T)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=Sof(H8TC)=Sof(C5T)=
 Sof(H5TA)=Sof(H5TB)=Sof(H5TC)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(H7TC)=1-FVAR(1)
 Sof(O3S)=Sof(N2S)=Sof(C6S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(H5SC)=Sof(C8S)=
 Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(H7SC)=FVAR(1)
 Sof(H29)=Sof(H49)=1-FVAR(2)
 Sof(C3M)=Sof(H3MA)=Sof(H3MB)=Sof(H3MC)=Sof(C4M)=Sof(H4MA)=Sof(H4MB)=Sof(H4MC)=
 FVAR(2)
 Sof(N4T)=Sof(C14T)=Sof(O5T)=Sof(C13T)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C15T)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16T)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(3)
 Sof(O5S)=Sof(N4S)=Sof(C13S)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14S)=Sof(C16S)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C15S)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(3)
 Sof(C10T)=Sof(C12T)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(N3T)=Sof(O4T)=Sof(C11T)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C9T)=Sof(H9TA)=Sof(H9TB)=Sof(H9TC)=1-FVAR(4)
 Sof(O4S)=Sof(C10S)=Sof(C12S)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(N3S)=Sof(C11S)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(H9SC)=FVAR(4)
 Sof(N5T)=Sof(C19T)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(O6T)=Sof(C17T)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C18T)=Sof(C20T)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(5)
 Sof(N5S)=Sof(O6S)=Sof(C17S)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18S)=Sof(C19S)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20S)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(5)
 Sof(C5A)=Sof(H5A)=Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(C4A)=Sof(C7A)=Sof(H7A)=
 Sof(C6A)=Sof(H6A)=1-FVAR(6)
 Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=FVAR(6)
 Sof(H23)=1-FVAR(7)
 Sof(C2M)=Sof(H2MA)=Sof(H2MB)=Sof(H2MC)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=
 FVAR(7)
 Fixed Sof: O7S(0.5) C22S(0.33) N8S(0.33) C21S(0.33) H21A(0.33) H21B(0.33)
 H21C(0.33) O8S(0.33) C24S(0.33) H24A(0.33) H24B(0.33) H24C(0.33) O9S(0.2)
 C23S(0.33) H23A(0.33) H23B(0.33) H23C(0.33) O10S(0.25)
 Fixed Uiso: C2M(0.08) C1M(0.08)
7.a Fixed occupancy and ADP/Uiso:
 H2SA, H2SB
7.b Riding coordinates:
 C23(H23), C29(H29), C49(H49)
7.c Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
7.d Me refined with riding coordinates:
 C12S(H12A,H12B,H12C), C13S(H13A,H13B,H13C), C16S(H16A,H16B,H16C), C5S(H5SA,
 H5SB,H5SC), C8S(H8SA,H8SB,H8SC), C7S(H7SA,H7SB,H7SC), C15S(H15A,H15B,H15C),
 C17S(H17A,H17B,H17C), C19S(H19A,H19B,H19C), C20S(H20A,H20B,H20C), C11S(H11A,
 H11B,H11C), C9S(H9SA,H9SB,H9SC), C13T(H13D,H13E,H13F), C15T(H15D,H15E,H15F),
 C16T(H16D,H16E,H16F), C12T(H12D,H12E,H12F), C11T(H11D,H11E,H11F), C9T(H9TA,
 H9TB,H9TC), C8T(H8TA,H8TB,H8TC), C5T(H5TA,H5TB,H5TC), C7T(H7TA,H7TB,H7TC),
 C19T(H19D,H19E,H19F), C17T(H17D,H17E,H17F), C20T(H20D,H20E,H20F), C21S(H21A,
 H21B,H21C), C24S(H24A,H24B,H24C), C23S(H23A,H23B,H23C)
7.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C16(H16), C17(H17), C21(H21), C22(H22), C25(H25),
 C30(H30), C31(H31), C33(H33), C42(H42), C43(H43), C47(H47), C48(H48), C51(H51),
  C5A(H5A), C3A(H3A), C7A(H7A), C6A(H6A)
7.f Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C3M(H3MA,H3MB,H3MC), C3S(H3SA,H3SB,H3SC), C4M(H4MA,H4MB,
 H4MC), C4S(H4SA,H4SB,H4SC), C2M(H2MA,H2MB,H2MC), C1M(H1MA,H1MB,H1MC)
;
_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
Cu1 Cu 0.34962(3) 0.06095(3) 0.74137(2) 0.0458(2) Uani 1 1 d . . . . .
Cu2 Cu 0.40149(2) 0.04078(3) 0.64799(2) 0.0419(2) Uani 1 1 d . . . . .
O4S O 1.0176(5) 0.1800(8) 0.5512(4) 0.087(3) Uiso 0.512(16) 1 d D . P A 1
O1 O 0.44100(16) 0.0990(2) 0.76299(13) 0.0680(8) Uani 1 1 d . . . . .
O1S O 0.31278(17) 0.08712(19) 0.81752(12) 0.0631(7) Uani 1 1 d . U . . .
O2 O 0.48591(14) 0.0791(2) 0.68497(12) 0.0596(7) Uani 1 1 d . . . . .
O2S O 0.44015(16) 0.0251(2) 0.57082(12) 0.0586(7) Uani 1 1 d D . . . .
H2SA H 0.4084(18) 0.026(3) 0.5444(14) 0.070 Uiso 1 1 d D U . . .
H2SB H 0.4690(19) 0.056(3) 0.5557(18) 0.070 Uiso 1 1 d D U . . .
O3 O 0.37036(16) 0.15136(17) 0.63552(12) 0.0607(7) Uani 1 1 d . . . . .
O4 O 0.32379(18) 0.16629(17) 0.71328(13) 0.0658(8) Uani 1 1 d . . . . .
O5 O 0.68941(14) -0.0045(2) 0.37546(12) 0.0619(7) Uani 1 1 d . . . . .
O6 O 0.73292(15) -0.0181(2) 0.29616(12) 0.0621(7) Uani 1 1 d . . . . .
O7 O 0.57676(17) 0.06574(17) 0.32219(13) 0.0618(8) Uani 1 1 d . . . . .
O8 O 0.61858(16) 0.04728(16) 0.24291(12) 0.0556(7) Uani 1 1 d . . . . .
O9 O 0.7707(2) 0.0137(2) 0.7373(2) 0.0895(12) Uani 1 1 d . . . . .
O10 O 0.7102(3) 0.2630(3) 0.6855(2) 0.1126(17) Uani 1 1 d . . . . .
O11 O 0.91012(18) -0.0301(2) 0.54045(16) 0.0728(9) Uani 1 1 d . . . . .
O12 O 0.8390(3) 0.2171(3) 0.48650(18) 0.1065(16) Uani 1 1 d . . . . .
O13 O 0.45022(18) 0.4203(2) 0.56795(13) 0.0718(9) Uani 1 1 d . . . . .
O14 O 0.23975(17) 0.3995(3) 0.48413(15) 0.0828(11) Uani 1 1 d . . . . .
O15 O 0.57078(16) 0.3606(3) 0.37209(15) 0.0838(12) Uani 1 1 d . . . . .
O16 O 0.36431(14) 0.3225(2) 0.28652(12) 0.0642(8) Uani 1 1 d . . . . .
N1 N 0.73166(17) 0.1404(2) 0.71811(16) 0.0613(9) Uani 1 1 d . . . . .
N1S N 0.2792(3) 0.2085(5) 0.8432(3) 0.131(2) Uani 1 1 d . U . . .
N2 N 0.87811(18) 0.0897(2) 0.50182(16) 0.0595(8) Uani 1 1 d . . . . .
N3 N 0.3366(2) 0.4064(2) 0.53631(14) 0.0586(8) Uani 1 1 d . . . . .
N4 N 0.47456(14) 0.33725(18) 0.31783(12) 0.0448(6) Uani 1 1 d . . . . .
C1 C 0.4882(2) 0.0974(2) 0.73401(16) 0.0506(8) Uani 1 1 d . . . . .
C1S C 0.3531(5) 0.2265(6) 0.8570(4) 0.139(3) Uani 1 1 d . U . . .
H1SA H 0.358711 0.250344 0.892853 0.209 Uiso 1 1 calc R U . . .
H1SB H 0.369282 0.263827 0.830630 0.209 Uiso 1 1 calc R U . . .
H1SC H 0.379160 0.176920 0.856468 0.209 Uiso 1 1 calc R U . . .
C2 C 0.5552(4) 0.1104(4) 0.7619(3) 0.0490(11) Uiso 0.643(8) 1 d . . P B 1
O3S O 0.2709(10) 0.1434(13) 0.3988(6) 0.175(8) Uiso 0.435(10) 1 d D . P C 1
O5S O 0.4588(3) 0.4948(3) 0.2548(3) 0.0506(15) Uiso 0.506(11) 1 d D . P D 1
N4S N 0.4729(5) 0.6283(5) 0.2604(4) 0.087(3) Uiso 0.506(11) 1 d D . P D 1
C10S C 1.0711(6) 0.1951(9) 0.5301(5) 0.089(4) Uiso 0.512(16) 1 d D . P A 1
N2S N 0.3620(5) 0.1013(8) 0.3388(4) 0.094(4) Uiso 0.435(10) 1 d D . P C 1
C6S C 0.3074(4) 0.1311(6) 0.3608(3) 0.055(2) Uiso 0.435(10) 1 d D . P C 1
C12S C 1.1364(11) 0.1663(19) 0.5587(12) 0.162(11) Uiso 0.512(16) 1 d D . P A 1
H12A H 1.174329 0.181956 0.538028 0.243 Uiso 0.512(16) 1 calc R U P A 1
H12B H 1.141724 0.190271 0.594466 0.243 Uiso 0.512(16) 1 calc R U P A 1
H12C H 1.135302 0.108085 0.561950 0.243 Uiso 0.512(16) 1 calc R U P A 1
C13S C 0.5681(5) 0.5494(7) 0.2912(5) 0.055(3) Uiso 0.506(11) 1 d D . P D 1
H13A H 0.585926 0.603630 0.295855 0.082 Uiso 0.506(11) 1 calc R U P D 1
H13B H 0.568469 0.522969 0.326159 0.082 Uiso 0.506(11) 1 calc R U P D 1
H13C H 0.596115 0.519240 0.267638 0.082 Uiso 0.506(11) 1 calc R U P D 1
C14S C 0.4956(4) 0.5532(4) 0.2659(4) 0.067(3) Uiso 0.506(11) 1 d D . P D 1
C16S C 0.5208(7) 0.6961(8) 0.2668(7) 0.098(4) Uiso 0.506(11) 1 d D . P D 1
H16A H 0.496148 0.746424 0.261484 0.147 Uiso 0.506(11) 1 calc R U P D 1
H16B H 0.543429 0.694990 0.302874 0.147 Uiso 0.506(11) 1 calc R U P D 1
H16C H 0.554413 0.691677 0.240110 0.147 Uiso 0.506(11) 1 calc R U P D 1
C2S C 0.2679(3) 0.1384(4) 0.8222(3) 0.1005(16) Uani 1 1 d . U . . .
C5S C 0.2773(9) 0.1568(12) 0.3047(5) 0.099(3) Uiso 0.435(10) 1 d D . P C 1
H5SA H 0.309426 0.144769 0.277835 0.149 Uiso 0.435(10) 1 calc R U P C 1
H5SB H 0.235259 0.127593 0.295912 0.149 Uiso 0.435(10) 1 calc R U P C 1
H5SC H 0.268046 0.214181 0.304662 0.149 Uiso 0.435(10) 1 calc R U P C 1
C3 C 0.6093(4) 0.1184(5) 0.7304(3) 0.0465(11) Uiso 0.643(8) 1 d . . P B 1
H3 H 0.602005 0.115721 0.692442 0.056 Uiso 0.643(8) 1 calc R U P B 1
C8S C 0.4173(8) 0.0621(11) 0.3699(6) 0.096(5) Uiso 0.435(10) 1 d D . P C 1
H8SA H 0.451384 0.045188 0.345766 0.144 Uiso 0.435(10) 1 calc R U P C 1
H8SB H 0.437593 0.099301 0.396573 0.144 Uiso 0.435(10) 1 calc R U P C 1
H8SC H 0.400187 0.015290 0.388067 0.144 Uiso 0.435(10) 1 calc R U P C 1
C7S C 0.3761(4) 0.0997(6) 0.2816(3) 0.120(3) Uiso 0.435(10) 1 d D . P C 1
H7SA H 0.419818 0.074146 0.277783 0.179 Uiso 0.435(10) 1 calc R U P C 1
H7SB H 0.340760 0.069420 0.261205 0.179 Uiso 0.435(10) 1 calc R U P C 1
H7SC H 0.377144 0.154326 0.267769 0.179 Uiso 0.435(10) 1 calc R U P C 1
C3M C 0.2509(8) 0.3001(8) 0.7365(6) 0.060(4) Uani 0.302(12) 1 d . . P E 2
H3MA H 0.289209 0.303305 0.763332 0.090 Uiso 0.302(12) 1 calc R U P E 2
H3MB H 0.231654 0.246345 0.736626 0.090 Uiso 0.302(12) 1 calc R U P E 2
H3MC H 0.216567 0.339040 0.745224 0.090 Uiso 0.302(12) 1 calc R U P E 2
C3S C 0.1958(4) 0.1245(6) 0.8016(4) 0.129(3) Uani 1 1 d . U . . .
H3SA H 0.194654 0.088525 0.770661 0.194 Uiso 1 1 calc R U . . .
H3SB H 0.175009 0.175524 0.790761 0.194 Uiso 1 1 calc R U . . .
H3SC H 0.170999 0.100513 0.829994 0.194 Uiso 1 1 calc R U . . .
C4 C 0.6727(4) 0.1301(5) 0.7529(3) 0.0556(13) Uiso 0.643(8) 1 d . . P B 1
C4M C 0.5767(6) 0.1372(7) 0.1526(4) 0.045(3) Uani 0.302(12) 1 d . . P E 2
H4MA H 0.559644 0.082915 0.156738 0.068 Uiso 0.302(12) 1 calc R U P E 2
H4MB H 0.625584 0.135548 0.149998 0.068 Uiso 0.302(12) 1 calc R U P E 2
H4MC H 0.555202 0.161083 0.119918 0.068 Uiso 0.302(12) 1 calc R U P E 2
C4S C 0.2328(6) 0.2739(7) 0.8497(6) 0.167(4) Uani 1 1 d . U . . .
H4SA H 0.258245 0.322399 0.859514 0.250 Uiso 1 1 calc R U . . .
H4SB H 0.203030 0.260787 0.878016 0.250 Uiso 1 1 calc R U . . .
H4SC H 0.205754 0.282704 0.815896 0.250 Uiso 1 1 calc R U . . .
C5 C 0.6842(5) 0.1310(6) 0.8073(4) 0.0735(18) Uiso 0.643(8) 1 d . . P B 1
H5 H 0.728917 0.134683 0.823147 0.088 Uiso 0.643(8) 1 calc R U P B 1
C6 C 0.6304(5) 0.1264(6) 0.8392(4) 0.081(2) Uiso 0.643(8) 1 d . . P B 1
H6 H 0.637618 0.132726 0.876928 0.097 Uiso 0.643(8) 1 calc R U P B 1
C7 C 0.5656(4) 0.1126(6) 0.8161(3) 0.0675(16) Uiso 0.643(8) 1 d . . P B 1
C8 C 0.7765(2) 0.0776(3) 0.7140(2) 0.0658(11) Uani 1 1 d . . . . .
C9 C 0.7469(3) 0.2050(3) 0.6891(2) 0.0759(13) Uani 1 1 d . . . . .
C10 C 0.83068(19) 0.1022(3) 0.67869(18) 0.0572(9) Uani 1 1 d . . . . .
H10 H 0.875429 0.101373 0.699578 0.069 Uiso 1 1 calc R U . . .
C11 C 0.8122(3) 0.1874(3) 0.6626(2) 0.0680(11) Uani 1 1 d . . . . .
H11 H 0.848501 0.225185 0.675830 0.082 Uiso 1 1 calc R U . . .
C12 C 0.7997(3) 0.1930(3) 0.6003(2) 0.0686(11) Uani 1 1 d . . . . .
H12 H 0.784279 0.247298 0.588291 0.082 Uiso 1 1 calc R U . . .
C13 C 0.8678(3) 0.1697(3) 0.5781(2) 0.0687(12) Uani 1 1 d . . . . .
H13 H 0.903615 0.208945 0.590090 0.082 Uiso 1 1 calc R U . . .
C14 C 0.8883(2) 0.0864(3) 0.5956(2) 0.0629(10) Uani 1 1 d . . . . .
H14 H 0.932472 0.087738 0.617406 0.076 Uiso 1 1 calc R U . . .
C15 C 0.8329(2) 0.0495(3) 0.6290(2) 0.0589(10) Uani 1 1 d . . . . .
H15 H 0.843562 -0.007165 0.638949 0.071 Uiso 1 1 calc R U . . .
C16 C 0.7670(2) 0.0560(3) 0.5966(2) 0.0599(10) Uani 1 1 d . . . . .
H16 H 0.740185 0.010678 0.586802 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7490(2) 0.1284(3) 0.58269(19) 0.0644(11) Uani 1 1 d . . . . .
H17 H 0.707441 0.139980 0.563105 0.077 Uiso 1 1 calc R U . . .
C18 C 0.8949(2) 0.0400(3) 0.5448(2) 0.0620(10) Uani 1 1 d . . . . .
C19 C 0.8601(3) 0.1657(3) 0.5167(2) 0.0742(13) Uani 1 1 d . . . . .
C20 C 0.8731(2) 0.0632(3) 0.44712(19) 0.0584(10) Uani 1 1 d . . . . .
C21 C 0.9312(2) 0.0534(4) 0.4202(3) 0.0776(15) Uani 1 1 d . . . . .
H21 H 0.974245 0.064753 0.437437 0.093 Uiso 1 1 calc R U . . .
C22 C 0.9250(3) 0.0266(5) 0.3673(2) 0.0866(17) Uani 1 1 d . . . . .
H22 H 0.964224 0.020093 0.348196 0.104 Uiso 1 1 calc R U . . .
C23 C 0.8633(2) 0.0096(3) 0.3424(2) 0.0694(12) Uani 1 1 d . . . . .
H23 H 0.861144 -0.008323 0.306546 0.083 Uiso 0.795(9) 1 d R U P F 2
C24 C 0.80480(19) 0.0191(2) 0.36982(16) 0.0508(8) Uani 1 1 d . . . . .
C25 C 0.81016(19) 0.0461(2) 0.42309(16) 0.0503(8) Uani 1 1 d . . . . .
H25 H 0.771036 0.052515 0.442327 0.060 Uiso 1 1 calc R U . . .
C26 C 0.73738(18) -0.0022(2) 0.34489(15) 0.0471(7) Uani 1 1 d . . . . .
C27 C 0.33820(18) 0.1903(2) 0.66780(16) 0.0484(8) Uani 1 1 d . . . . .
C28 C 0.31454(18) 0.2719(2) 0.65090(16) 0.0484(8) Uani 1 1 d . . . . .
C29 C 0.2742(2) 0.3181(3) 0.68221(19) 0.0623(10) Uani 1 1 d . . . . .
H29 H 0.260875 0.300108 0.715476 0.075 Uiso 0.698(12) 1 d R U P E 1
C30 C 0.2541(3) 0.3938(3) 0.6644(2) 0.0713(13) Uani 1 1 d . . . . .
H30 H 0.226838 0.425534 0.685783 0.086 Uiso 1 1 calc R U . . .
C31 C 0.2732(3) 0.4234(3) 0.6162(2) 0.0653(11) Uani 1 1 d . . . . .
H31 H 0.259027 0.474805 0.604102 0.078 Uiso 1 1 calc R U . . .
C32 C 0.3136(2) 0.3765(2) 0.58561(16) 0.0522(8) Uani 1 1 d . . . . .
C33 C 0.33384(19) 0.3009(2) 0.60260(16) 0.0496(8) Uani 1 1 d . . . . .
H33 H 0.360915 0.269279 0.581091 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4056(2) 0.4256(3) 0.53230(17) 0.0593(10) Uani 1 1 d . . . . .
C35 C 0.2993(2) 0.4137(3) 0.48970(18) 0.0609(10) Uani 1 1 d . . . . .
C36 C 0.4125(3) 0.4515(2) 0.47535(18) 0.0610(11) Uani 1 1 d . . . . .
H36 H 0.427189 0.508441 0.474380 0.073 Uiso 1 1 calc R U . . .
C37 C 0.3446(3) 0.4422(3) 0.44695(18) 0.0654(12) Uani 1 1 d . . . . .
H37 H 0.328218 0.494321 0.431533 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3465(2) 0.3779(3) 0.40212(17) 0.0595(10) Uani 1 1 d . . . . .
H38 H 0.300689 0.367064 0.384526 0.071 Uiso 1 1 calc R U . . .
C39 C 0.3954(2) 0.4120(2) 0.36176(16) 0.0555(9) Uani 1 1 d . . . . .
H39 H 0.377745 0.463522 0.346265 0.067 Uiso 1 1 calc R U . . .
C40 C 0.4640(2) 0.4240(2) 0.39028(17) 0.0587(10) Uani 1 1 d . . . . .
H40 H 0.477608 0.481277 0.388371 0.070 Uiso 1 1 calc R U . . .
C41 C 0.4646(2) 0.3970(3) 0.44929(17) 0.0586(10) Uani 1 1 d . . . . .
H41 H 0.510459 0.401117 0.468153 0.070 Uiso 1 1 calc R U . . .
C42 C 0.4375(2) 0.3147(3) 0.45067(17) 0.0547(9) Uani 1 1 d . . . . .
H42 H 0.462321 0.272428 0.467967 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3782(2) 0.3036(2) 0.42699(17) 0.0552(9) Uani 1 1 d . . . . .
H43 H 0.356571 0.253045 0.425410 0.066 Uiso 1 1 calc R U . . .
C44 C 0.40610(19) 0.3518(2) 0.31704(15) 0.0492(8) Uani 1 1 d . . . . .
C45 C 0.5115(2) 0.3725(3) 0.36065(17) 0.0575(9) Uani 1 1 d . . . . .
C46 C 0.50421(17) 0.2869(2) 0.27949(15) 0.0463(7) Uani 1 1 d . . . . .
C47 C 0.5047(2) 0.3133(3) 0.22663(17) 0.0617(10) Uani 1 1 d . . . . .
H47 H 0.487120 0.364241 0.216566 0.074 Uiso 1 1 calc R U . . .
C48 C 0.5312(3) 0.2643(3) 0.18926(19) 0.0741(14) Uani 1 1 d . . . . .
H48 H 0.530237 0.280797 0.152860 0.089 Uiso 1 1 calc R U . . .
C49 C 0.5596(3) 0.1904(3) 0.2041(2) 0.0683(12) Uani 1 1 d . . . . .
H49 H 0.576914 0.157525 0.177743 0.082 Uiso 0.698(12) 1 d R U P E 1
C50 C 0.55989(19) 0.1665(2) 0.25719(17) 0.0518(8) Uani 1 1 d . . . . .
C51 C 0.53083(17) 0.2150(2) 0.29496(15) 0.0456(7) Uani 1 1 d . . . . .
H51 H 0.529708 0.197832 0.331102 0.055 Uiso 1 1 calc R U . . .
C52 C 0.58715(17) 0.0869(2) 0.27578(15) 0.0463(7) Uani 1 1 d . . . . .
C15S C 0.4086(6) 0.6393(9) 0.2278(6) 0.085(2) Uiso 0.506(11) 1 d D . P D 1
H15A H 0.396923 0.696102 0.226460 0.128 Uiso 0.506(11) 1 calc R U P D 1
H15B H 0.413380 0.619704 0.191310 0.128 Uiso 0.506(11) 1 calc R U P D 1
H15C H 0.372884 0.609438 0.243943 0.128 Uiso 0.506(11) 1 calc R U P D 1
N5S N 0.5767(5) 0.2215(6) 0.5383(4) 0.091(2) Uiso 0.670(7) 1 d . . P G 1
N3S N 1.0773(9) 0.2222(11) 0.4808(6) 0.141(7) Uiso 0.512(16) 1 d D . P A 1
O6S O 0.5376(5) 0.1042(7) 0.4997(4) 0.130(3) Uiso 0.670(7) 1 d . . P G 1
C17S C 0.6203(11) 0.1943(14) 0.4609(9) 0.163(8) Uiso 0.670(7) 1 d . . P G 1
H17A H 0.640989 0.244929 0.472850 0.245 Uiso 0.670(7) 1 calc R U P G 1
H17B H 0.655517 0.154221 0.457433 0.245 Uiso 0.670(7) 1 calc R U P G 1
H17C H 0.595175 0.201974 0.426155 0.245 Uiso 0.670(7) 1 calc R U P G 1
C18S C 0.5739(6) 0.1671(7) 0.5006(5) 0.097(3) Uiso 0.670(7) 1 d . . P G 1
C19S C 0.6080(6) 0.2879(7) 0.5514(5) 0.101(3) Uiso 0.670(7) 1 d . . P G 1
H19A H 0.592191 0.308076 0.585069 0.151 Uiso 0.670(7) 1 calc R U P G 1
H19B H 0.656589 0.277994 0.555919 0.151 Uiso 0.670(7) 1 calc R U P G 1
H19C H 0.598680 0.327514 0.522968 0.151 Uiso 0.670(7) 1 calc R U P G 1
C20S C 0.5293(7) 0.2010(9) 0.5797(6) 0.122(4) Uiso 0.670(7) 1 d . . P G 1
H20A H 0.505919 0.151145 0.569802 0.183 Uiso 0.670(7) 1 calc R U P G 1
H20B H 0.554608 0.194354 0.614556 0.183 Uiso 0.670(7) 1 calc R U P G 1
H20C H 0.496278 0.243935 0.582154 0.183 Uiso 0.670(7) 1 calc R U P G 1
C11S C 1.1382(16) 0.234(3) 0.4513(16) 0.25(2) Uiso 0.512(16) 1 d D . P A 1
H11A H 1.125263 0.254988 0.415519 0.382 Uiso 0.512(16) 1 calc R U P A 1
H11B H 1.168368 0.271680 0.470890 0.382 Uiso 0.512(16) 1 calc R U P A 1
H11C H 1.161271 0.182688 0.448040 0.382 Uiso 0.512(16) 1 calc R U P A 1
C9S C 1.0088(11) 0.241(2) 0.4581(12) 0.167(11) Uiso 0.512(16) 1 d D . P A 1
H9SA H 1.011035 0.261316 0.421465 0.251 Uiso 0.512(16) 1 calc R U P A 1
H9SB H 0.981191 0.192559 0.457323 0.251 Uiso 0.512(16) 1 calc R U P A 1
H9SC H 0.988733 0.281488 0.480218 0.251 Uiso 0.512(16) 1 calc R U P A 1
N4T N 0.5134(4) 0.6056(5) 0.2762(3) 0.068(2) Uiso 0.494(11) 1 d D . P D 2
C14T C 0.4579(4) 0.5692(4) 0.2534(3) 0.056(2) Uiso 0.494(11) 1 d D . P D 2
O5T O 0.4595(4) 0.5022(5) 0.2312(4) 0.079(2) Uiso 0.494(11) 1 d D . P D 2
C13T C 0.5676(10) 0.5548(14) 0.3003(10) 0.112(9) Uiso 0.494(11) 1 d D . P D 2
H13D H 0.604609 0.588357 0.315325 0.168 Uiso 0.494(11) 1 calc R U P D 2
H13E H 0.550220 0.522460 0.328950 0.168 Uiso 0.494(11) 1 calc R U P D 2
H13F H 0.584119 0.519644 0.272815 0.168 Uiso 0.494(11) 1 calc R U P D 2
C15T C 0.3963(6) 0.6213(9) 0.2394(6) 0.085(2) Uiso 0.494(11) 1 d D . P D 2
H15D H 0.400901 0.671770 0.259166 0.128 Uiso 0.494(11) 1 calc R U P D 2
H15E H 0.392618 0.632166 0.200819 0.128 Uiso 0.494(11) 1 calc R U P D 2
H15F H 0.355685 0.593491 0.249376 0.128 Uiso 0.494(11) 1 calc R U P D 2
C16T C 0.5094(8) 0.6889(7) 0.2948(7) 0.099(4) Uiso 0.494(11) 1 d D . P D 2
H16D H 0.553721 0.706048 0.310230 0.148 Uiso 0.494(11) 1 calc R U P D 2
H16E H 0.495169 0.723447 0.264484 0.148 Uiso 0.494(11) 1 calc R U P D 2
H16F H 0.476612 0.692594 0.322198 0.148 Uiso 0.494(11) 1 calc R U P D 2
C10T C 1.0517(6) 0.2132(10) 0.5133(5) 0.092(4) Uiso 0.488(16) 1 d D . P A 2
C12T C 1.1477(9) 0.1783(11) 0.5750(6) 0.092(4) Uiso 0.488(16) 1 d D . P A 2
H12D H 1.196916 0.176703 0.574686 0.138 Uiso 0.488(16) 1 calc R U P A 2
H12E H 1.134931 0.214927 0.603080 0.138 Uiso 0.488(16) 1 calc R U P A 2
H12F H 1.130780 0.124747 0.582133 0.138 Uiso 0.488(16) 1 calc R U P A 2
N3T N 1.1184(6) 0.2062(8) 0.5224(5) 0.102(5) Uiso 0.488(16) 1 d D . P A 2
O4T O 1.0160(7) 0.2086(12) 0.5517(6) 0.122(5) Uiso 0.488(16) 1 d D . P A 2
C11T C 1.1676(9) 0.2123(13) 0.4805(7) 0.121(6) Uiso 0.488(16) 1 d D . P A 2
H11D H 1.213328 0.205101 0.496915 0.181 Uiso 0.488(16) 1 calc R U P A 2
H11E H 1.157932 0.170878 0.453327 0.181 Uiso 0.488(16) 1 calc R U P A 2
H11F H 1.163759 0.264941 0.463482 0.181 Uiso 0.488(16) 1 calc R U P A 2
C9T C 1.0327(13) 0.2217(15) 0.4532(6) 0.121(6) Uiso 0.488(16) 1 d D . P A 2
H9TA H 1.073780 0.223642 0.433815 0.181 Uiso 0.488(16) 1 calc R U P A 2
H9TB H 1.005290 0.175955 0.440740 0.181 Uiso 0.488(16) 1 calc R U P A 2
H9TC H 1.006987 0.270985 0.446654 0.181 Uiso 0.488(16) 1 calc R U P A 2
C6T C 0.3545(5) 0.1007(7) 0.3754(3) 0.085(3) Uiso 0.565(10) 1 d D . P C 2
O3T O 0.3147(3) 0.1212(4) 0.4107(2) 0.0665(17) Uiso 0.565(10) 1 d D . P C 2
N2T N 0.3326(5) 0.1232(7) 0.3246(3) 0.099(3) Uiso 0.565(10) 1 d D . P C 2
C8T C 0.4193(5) 0.0589(7) 0.3929(5) 0.084(3) Uiso 0.565(10) 1 d D . P C 2
H8TA H 0.444283 0.047088 0.361377 0.126 Uiso 0.565(10) 1 calc R U P C 2
H8TB H 0.446632 0.093316 0.417492 0.126 Uiso 0.565(10) 1 calc R U P C 2
H8TC H 0.409252 0.008994 0.411082 0.126 Uiso 0.565(10) 1 calc R U P C 2
C5T C 0.2652(6) 0.1647(9) 0.3251(5) 0.099(3) Uiso 0.565(10) 1 d D . P C 2
H5TA H 0.249944 0.180538 0.288514 0.149 Uiso 0.565(10) 1 calc R U P C 2
H5TB H 0.232227 0.128255 0.339192 0.149 Uiso 0.565(10) 1 calc R U P C 2
H5TC H 0.269751 0.212147 0.347962 0.149 Uiso 0.565(10) 1 calc R U P C 2
C7T C 0.3761(4) 0.0997(6) 0.2816(3) 0.120(3) Uiso 0.565(10) 1 d D . P C 2
H7TA H 0.356017 0.118515 0.246928 0.179 Uiso 0.565(10) 1 calc R U P C 2
H7TB H 0.420844 0.123498 0.288507 0.179 Uiso 0.565(10) 1 calc R U P C 2
H7TC H 0.380240 0.041440 0.280795 0.179 Uiso 0.565(10) 1 calc R U P C 2
N5T N 0.5998(6) 0.2179(6) 0.5018(4) 0.067(3) Uiso 0.330(7) 1 d D . P G 2
C19T C 0.6344(8) 0.2934(8) 0.5089(7) 0.078(4) Uiso 0.330(7) 1 d D . P G 2
H19D H 0.660985 0.303520 0.478094 0.117 Uiso 0.330(7) 1 calc R U P G 2
H19E H 0.601370 0.336207 0.511816 0.117 Uiso 0.330(7) 1 calc R U P G 2
H19F H 0.664444 0.291621 0.541754 0.117 Uiso 0.330(7) 1 calc R U P G 2
O6T O 0.5451(10) 0.1225(9) 0.5420(8) 0.130(3) Uiso 0.330(7) 1 d D . P G 2
C17T C 0.6145(7) 0.1707(9) 0.4547(5) 0.055(3) Uiso 0.330(7) 1 d D . P G 2
H17D H 0.643981 0.201214 0.432530 0.083 Uiso 0.330(7) 1 calc R U P G 2
H17E H 0.636968 0.120998 0.466377 0.083 Uiso 0.330(7) 1 calc R U P G 2
H17F H 0.572324 0.158204 0.433730 0.083 Uiso 0.330(7) 1 calc R U P G 2
C18T C 0.5614(8) 0.1965(8) 0.5414(5) 0.063(4) Uiso 0.330(7) 1 d D . P G 2
C20T C 0.5577(16) 0.2463(15) 0.5921(8) 0.122(4) Uiso 0.330(7) 1 d D . P G 2
H20D H 0.571638 0.301177 0.584968 0.183 Uiso 0.330(7) 1 calc R U P G 2
H20E H 0.511378 0.246407 0.602971 0.183 Uiso 0.330(7) 1 calc R U P G 2
H20F H 0.587759 0.223522 0.620836 0.183 Uiso 0.330(7) 1 calc R U P G 2
O7S O 0.6532(5) 0.4234(6) 0.4573(4) 0.095(2) Uiso 0.5 1 d . . P . .
C22S C 0.8012(5) 0.4043(9) 0.5412(4) 0.066(3) Uiso 0.33 1 d D U P H 1
N8S N 0.8322(8) 0.4110(12) 0.5895(5) 0.102(4) Uiso 0.33 1 d D U P H 1
C21S C 0.8310(9) 0.4126(11) 0.4879(5) 0.079(4) Uiso 0.33 1 d D U P H 1
H21A H 0.880009 0.417872 0.493445 0.118 Uiso 0.33 1 calc R U P H 1
H21B H 0.819940 0.365321 0.465951 0.118 Uiso 0.33 1 calc R U P H 1
H21C H 0.812368 0.460168 0.469415 0.118 Uiso 0.33 1 calc R U P H 1
O8S O 0.7392(5) 0.3967(8) 0.5446(5) 0.080(3) Uiso 0.33 1 d D U P H 1
C24S C 0.7920(11) 0.4142(17) 0.6364(8) 0.115(6) Uiso 0.33 1 d D U P H 1
H24A H 0.822076 0.419179 0.669054 0.172 Uiso 0.33 1 calc R U P H 1
H24B H 0.761693 0.460243 0.633379 0.172 Uiso 0.33 1 calc R U P H 1
H24C H 0.765443 0.365151 0.638232 0.172 Uiso 0.33 1 calc R U P H 1
O9S O 0.3183(13) 0.0579(17) 0.5104(11) 0.102(7) Uiso 0.2 1 d . . P I 1
C23S C 0.9037(8) 0.404(2) 0.6068(11) 0.134(7) Uiso 0.33 1 d D U P H 1
H23A H 0.909835 0.412729 0.645664 0.201 Uiso 0.33 1 calc R U P H 1
H23B H 0.920062 0.351328 0.597905 0.201 Uiso 0.33 1 calc R U P H 1
H23C H 0.929117 0.445007 0.588485 0.201 Uiso 0.33 1 calc R U P H 1
C5A C 0.6876(8) 0.1735(11) 0.8002(7) 0.0735(18) Uiso 0.357(8) 1 d . . P B 2
H5A H 0.730571 0.189198 0.815539 0.088 Uiso 0.357(8) 1 calc R U P B 2
C3A C 0.6172(7) 0.1262(9) 0.7220(6) 0.0465(11) Uiso 0.357(8) 1 d . . P B 2
H3A H 0.612172 0.109340 0.685658 0.056 Uiso 0.357(8) 1 calc R U P B 2
C2A C 0.5605(7) 0.1273(8) 0.7533(5) 0.0490(11) Uiso 0.357(8) 1 d . . P B 2
C4A C 0.6793(7) 0.1492(9) 0.7439(6) 0.0556(13) Uiso 0.357(8) 1 d . . P B 2
C7A C 0.5693(7) 0.1501(11) 0.8096(6) 0.0675(16) Uiso 0.357(8) 1 d . . P B 2
H7A H 0.531939 0.148703 0.831205 0.081 Uiso 0.357(8) 1 calc R U P B 2
C6A C 0.6315(9) 0.1735(12) 0.8315(7) 0.081(2) Uiso 0.357(8) 1 d . . P B 2
H6A H 0.636697 0.189830 0.867992 0.097 Uiso 0.357(8) 1 calc R U P B 2
C2M C 0.8652(15) -0.0288(19) 0.2934(12) 0.080 Uiso 0.205(9) 1 d . U P F 1
H2MA H 0.912132 -0.034410 0.284404 0.120 Uiso 0.205(9) 1 calc R U P F 1
H2MB H 0.840183 0.002531 0.265512 0.120 Uiso 0.205(9) 1 calc R U P F 1
H2MC H 0.844739 -0.081787 0.295552 0.120 Uiso 0.205(9) 1 calc R U P F 1
C1M C 0.5090(15) 0.1052(18) 0.8555(12) 0.080 Uiso 0.205(9) 1 d . U P B 1
H1MA H 0.473288 0.143763 0.845523 0.120 Uiso 0.205(9) 1 calc R U P F 1
H1MB H 0.527659 0.116100 0.892076 0.120 Uiso 0.205(9) 1 calc R U P F 1
H1MC H 0.490404 0.051097 0.853602 0.120 Uiso 0.205(9) 1 calc R U P F 1
O10S O 0.3499(18) 0.010(2) 0.4990(15) 0.165(11) Uiso 0.25 1 d . . P J 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 Cu2 2.6403(7) . ?
Cu1 O1 1.967(3) . ?
Cu1 O1S 2.133(3) . ?
Cu1 O4 1.956(3) . ?
Cu1 O6 1.969(3) 3_656 ?
Cu1 O8 1.953(3) 3_656 ?
Cu2 O2 1.967(3) . ?
Cu2 O2S 2.143(3) . ?
Cu2 O3 1.973(3) . ?
Cu2 O5 1.958(3) 3_656 ?
Cu2 O7 1.971(3) 3_656 ?
O4S C10S 1.248(9) . ?
O1 C1 1.227(5) . ?
O1S C2S 1.251(8) . ?
O2 C1 1.261(5) . ?
O2S H2SA 0.881(10) . ?
O2S H2SB 0.882(10) . ?
O3 C27 1.249(5) . ?
O4 C27 1.258(5) . ?
O5 C26 1.265(5) . ?
O6 C26 1.244(5) . ?
O7 C52 1.245(5) . ?
O8 C52 1.258(4) . ?
O9 C8 1.227(7) . ?
O10 C9 1.217(7) . ?
O11 C18 1.219(6) . ?
O12 C19 1.202(7) . ?
O13 C34 1.216(6) . ?
O14 C35 1.208(6) . ?
O15 C45 1.210(6) . ?
O16 C44 1.194(5) . ?
N1 C4 1.520(9) . ?
N1 C8 1.389(6) . ?
N1 C9 1.350(7) . ?
N1 C4A 1.273(15) . ?
N1S C1S 1.517(11) . ?
N1S C2S 1.301(9) . ?
N1S C4S 1.450(11) . ?
N2 C18 1.381(6) . ?
N2 C19 1.382(7) . ?
N2 C20 1.434(6) . ?
N3 C32 1.435(5) . ?
N3 C34 1.421(6) . ?
N3 C35 1.341(6) . ?
N4 C44 1.383(5) . ?
N4 C45 1.387(5) . ?
N4 C46 1.436(5) . ?
C1 C2 1.475(8) . ?
C1 C2A 1.568(14) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2 C3 1.385(9) . ?
C2 C7 1.358(11) . ?
O3S C6S 1.254(9) . ?
O5S C14S 1.243(8) . ?
N4S C14S 1.342(8) . ?
N4S C16S 1.485(9) . ?
N4S C15S 1.480(9) . ?
C10S C12S 1.518(10) . ?
C10S N3S 1.326(9) . ?
N2S C6S 1.346(8) . ?
N2S C8S 1.459(9) . ?
N2S C7S 1.479(8) . ?
C6S C5S 1.547(9) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C13S C14S 1.533(8) . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C2S C3S 1.507(10) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.358(11) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
C3M C29 1.496(13) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4 C5 1.363(12) . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C4M C49 1.622(10) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.382(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(13) . ?
C7 C1M 1.55(3) . ?
C8 C10 1.500(7) . ?
C9 C11 1.527(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.523(7) . ?
C10 C15 1.527(7) . ?
C11 H11 1.0000 . ?
C11 C12 1.562(7) . ?
C12 H12 1.0000 . ?
C12 C13 1.553(8) . ?
C12 C17 1.523(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.512(7) . ?
C13 C19 1.532(7) . ?
C14 H14 1.0000 . ?
C14 C15 1.557(7) . ?
C14 C18 1.505(7) . ?
C15 H15 1.0000 . ?
C15 C16 1.497(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.307(7) . ?
C17 H17 0.9500 . ?
C20 C21 1.390(7) . ?
C20 C25 1.379(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(8) . ?
C23 H23 0.9432 . ?
C23 C24 1.401(6) . ?
C23 C2M 1.39(3) . ?
C24 C25 1.403(6) . ?
C24 C26 1.483(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.498(5) . ?
C28 C29 1.395(5) . ?
C28 C33 1.382(5) . ?
C29 H29 0.9401 . ?
C29 C30 1.395(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(6) . ?
C32 C33 1.387(6) . ?
C33 H33 0.9500 . ?
C34 C36 1.504(6) . ?
C35 C37 1.522(6) . ?
C36 H36 1.0000 . ?
C36 C37 1.489(8) . ?
C36 C41 1.559(6) . ?
C37 H37 1.0000 . ?
C37 C38 1.558(6) . ?
C38 H38 1.0000 . ?
C38 C39 1.560(6) . ?
C38 C43 1.510(6) . ?
C39 H39 1.0000 . ?
C39 C40 1.508(7) . ?
C39 C44 1.532(5) . ?
C40 H40 1.0000 . ?
C40 C41 1.542(6) . ?
C40 C45 1.512(6) . ?
C41 H41 1.0000 . ?
C41 C42 1.482(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.296(6) . ?
C43 H43 0.9500 . ?
C46 C47 1.394(5) . ?
C46 C51 1.362(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.400(7) . ?
C49 H49 0.9427 . ?
C49 C50 1.387(6) . ?
C50 C51 1.402(5) . ?
C50 C52 1.500(5) . ?
C51 H51 0.9500 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
N5S C18S 1.309(15) . ?
N5S C19S 1.306(15) . ?
N5S C20S 1.491(17) . ?
N3S C11S 1.475(10) . ?
N3S C9S 1.473(10) . ?
O6S C18S 1.278(15) . ?
C17S H17A 0.9800 . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C17S C18S 1.47(2) . ?
C19S H19A 0.9800 . ?
C19S H19B 0.9800 . ?
C19S H19C 0.9800 . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
N4T C14T 1.352(8) . ?
N4T C13T 1.470(10) . ?
N4T C16T 1.477(9) . ?
C14T O5T 1.256(8) . ?
C14T C15T 1.526(9) . ?
C13T H13D 0.9800 . ?
C13T H13E 0.9800 . ?
C13T H13F 0.9800 . ?
C15T H15D 0.9800 . ?
C15T H15E 0.9800 . ?
C15T H15F 0.9800 . ?
C16T H16D 0.9800 . ?
C16T H16E 0.9800 . ?
C16T H16F 0.9800 . ?
C10T N3T 1.337(9) . ?
C10T O4T 1.238(9) . ?
C10T C9T 1.528(10) . ?
C12T H12D 0.9800 . ?
C12T H12E 0.9800 . ?
C12T H12F 0.9800 . ?
C12T N3T 1.475(9) . ?
N3T C11T 1.487(9) . ?
C11T H11D 0.9800 . ?
C11T H11E 0.9800 . ?
C11T H11F 0.9800 . ?
C9T H9TA 0.9800 . ?
C9T H9TB 0.9800 . ?
C9T H9TC 0.9800 . ?
C6T O3T 1.276(8) . ?
C6T N2T 1.364(9) . ?
C6T C8T 1.506(9) . ?
N2T C5T 1.513(9) . ?
N2T C7T 1.481(8) . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C5T H5TA 0.9800 . ?
C5T H5TB 0.9800 . ?
C5T H5TC 0.9800 . ?
C7T H7TA 0.9800 . ?
C7T H7TB 0.9800 . ?
C7T H7TC 0.9800 . ?
N5T C19T 1.445(9) . ?
N5T C17T 1.466(9) . ?
N5T C18T 1.342(9) . ?
C19T H19D 0.9800 . ?
C19T H19E 0.9800 . ?
C19T H19F 0.9800 . ?
O6T C18T 1.282(9) . ?
C17T H17D 0.9800 . ?
C17T H17E 0.9800 . ?
C17T H17F 0.9800 . ?
C18T C20T 1.524(10) . ?
C20T H20D 0.9800 . ?
C20T H20E 0.9800 . ?
C20T H20F 0.9800 . ?
C22S N8S 1.320(9) . ?
C22S C21S 1.504(9) . ?
C22S O8S 1.250(9) . ?
N8S C24S 1.468(10) . ?
N8S C23S 1.462(10) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.46(2) . ?
C5A C6A 1.41(2) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.418(18) . ?
C3A C4A 1.37(2) . ?
C2A C7A 1.456(19) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.38(2) . ?
C6A H6A 0.9500 . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 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
O1 Cu1 Cu2 82.67(9) . . ?
O1 Cu1 O1S 93.32(13) . . ?
O1 Cu1 O6 166.77(12) . 3_656 ?
O1S Cu1 Cu2 174.79(9) . . ?
O4 Cu1 Cu2 84.70(9) . . ?
O4 Cu1 O1 91.14(16) . . ?
O4 Cu1 O1S 92.08(13) . . ?
O4 Cu1 O6 88.24(16) . 3_656 ?
O6 Cu1 Cu2 84.11(8) 3_656 . ?
O6 Cu1 O1S 99.91(12) 3_656 . ?
O8 Cu1 Cu2 85.25(8) 3_656 . ?
O8 Cu1 O1 88.06(15) 3_656 . ?
O8 Cu1 O1S 97.97(12) 3_656 . ?
O8 Cu1 O4 169.94(12) 3_656 . ?
O8 Cu1 O6 90.25(15) 3_656 3_656 ?
O2 Cu2 Cu1 85.26(8) . . ?
O2 Cu2 O2S 96.51(12) . . ?
O2 Cu2 O3 90.89(15) . . ?
O2 Cu2 O7 87.75(15) . 3_656 ?
O2S Cu2 Cu1 177.99(9) . . ?
O3 Cu2 Cu1 83.17(8) . . ?
O3 Cu2 O2S 95.83(12) . . ?
O5 Cu2 Cu1 83.88(8) 3_656 . ?
O5 Cu2 O2 169.13(12) 3_656 . ?
O5 Cu2 O2S 94.35(12) 3_656 . ?
O5 Cu2 O3 88.38(15) 3_656 . ?
O5 Cu2 O7 90.29(16) 3_656 3_656 ?
O7 Cu2 Cu1 82.59(8) 3_656 . ?
O7 Cu2 O2S 98.41(12) 3_656 . ?
O7 Cu2 O3 165.76(12) 3_656 . ?
C1 O1 Cu1 124.2(3) . . ?
C2S O1S Cu1 121.1(4) . . ?
C1 O2 Cu2 120.4(3) . . ?
Cu2 O2S H2SA 113(3) . . ?
Cu2 O2S H2SB 127(4) . . ?
H2SA O2S H2SB 97(2) . . ?
C27 O3 Cu2 124.0(3) . . ?
C27 O4 Cu1 122.8(2) . . ?
C26 O5 Cu2 123.3(3) . 3_656 ?
C26 O6 Cu1 122.9(3) . 3_656 ?
C52 O7 Cu2 124.4(2) . 3_656 ?
C52 O8 Cu1 122.0(2) . 3_656 ?
C8 N1 C4 118.8(5) . . ?
C9 N1 C4 127.7(5) . . ?
C9 N1 C8 113.5(4) . . ?
C4A N1 C8 132.7(8) . . ?
C4A N1 C9 113.8(8) . . ?
C2S N1S C1S 114.1(7) . . ?
C2S N1S C4S 129.4(8) . . ?
C4S N1S C1S 116.1(7) . . ?
C18 N2 C19 113.6(4) . . ?
C18 N2 C20 123.4(4) . . ?
C19 N2 C20 122.7(4) . . ?
C34 N3 C32 120.6(4) . . ?
C35 N3 C32 126.0(4) . . ?
C35 N3 C34 113.3(4) . . ?
C44 N4 C45 113.8(3) . . ?
C44 N4 C46 123.1(3) . . ?
C45 N4 C46 123.0(3) . . ?
O1 C1 O2 127.1(4) . . ?
O1 C1 C2 115.0(4) . . ?
O1 C1 C2A 122.4(6) . . ?
O2 C1 C2 117.6(4) . . ?
O2 C1 C2A 110.2(6) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3 C2 C1 117.4(6) . . ?
C7 C2 C1 123.0(6) . . ?
C7 C2 C3 119.6(7) . . ?
C14S N4S C16S 119.9(9) . . ?
C14S N4S C15S 116.5(9) . . ?
C15S N4S C16S 119.1(11) . . ?
O4S C10S C12S 117.6(16) . . ?
O4S C10S N3S 127.0(15) . . ?
N3S C10S C12S 114.4(16) . . ?
C6S N2S C8S 123.5(11) . . ?
C6S N2S C7S 128.0(9) . . ?
C8S N2S C7S 108.5(9) . . ?
O3S C6S N2S 153.8(13) . . ?
O3S C6S C5S 115.7(11) . . ?
N2S C6S C5S 90.3(10) . . ?
C10S C12S H12A 109.5 . . ?
C10S C12S H12B 109.5 . . ?
C10S C12S H12C 109.5 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
H13A C13S H13B 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C14S C13S H13A 109.5 . . ?
C14S C13S H13B 109.5 . . ?
C14S C13S H13C 109.5 . . ?
O5S C14S N4S 121.8(8) . . ?
O5S C14S C13S 125.6(8) . . ?
N4S C14S C13S 112.4(8) . . ?
N4S C16S H16A 109.5 . . ?
N4S C16S H16B 109.5 . . ?
N4S C16S H16C 109.5 . . ?
H16A C16S H16B 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
O1S C2S N1S 123.7(7) . . ?
O1S C2S C3S 122.0(6) . . ?
N1S C2S C3S 114.2(7) . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
N2S C8S H8SA 109.5 . . ?
N2S C8S H8SB 109.5 . . ?
N2S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N2S C7S H7SA 109.5 . . ?
N2S C7S H7SB 109.5 . . ?
N2S C7S H7SC 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
C29 C3M H3MA 109.5 . . ?
C29 C3M H3MB 109.5 . . ?
C29 C3M H3MC 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C3 C4 N1 120.8(6) . . ?
C3 C4 C5 120.0(7) . . ?
C5 C4 N1 119.1(7) . . ?
H4MA C4M H4MB 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
C49 C4M H4MA 109.5 . . ?
C49 C4M H4MB 109.5 . . ?
C49 C4M H4MC 109.5 . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(9) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(9) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.3(8) . . ?
C2 C7 C1M 124.3(13) . . ?
C6 C7 C1M 116.3(13) . . ?
O9 C8 N1 123.0(5) . . ?
O9 C8 C10 127.9(5) . . ?
N1 C8 C10 109.1(4) . . ?
O10 C9 N1 121.5(6) . . ?
O10 C9 C11 130.4(6) . . ?
N1 C9 C11 108.0(4) . . ?
C8 C10 H10 109.9 . . ?
C8 C10 C11 104.1(4) . . ?
C8 C10 C15 112.6(4) . . ?
C11 C10 H10 109.9 . . ?
C11 C10 C15 110.4(4) . . ?
C15 C10 H10 109.9 . . ?
C9 C11 H11 110.6 . . ?
C9 C11 C12 109.9(4) . . ?
C10 C11 C9 105.3(4) . . ?
C10 C11 H11 110.6 . . ?
C10 C11 C12 109.8(4) . . ?
C12 C11 H11 110.6 . . ?
C11 C12 H12 112.2 . . ?
C13 C12 C11 105.1(4) . . ?
C13 C12 H12 112.2 . . ?
C17 C12 C11 107.5(4) . . ?
C17 C12 H12 112.2 . . ?
C17 C12 C13 107.2(4) . . ?
C12 C13 H13 110.4 . . ?
C14 C13 C12 110.7(4) . . ?
C14 C13 H13 110.4 . . ?
C14 C13 C19 104.8(4) . . ?
C19 C13 C12 110.0(4) . . ?
C19 C13 H13 110.4 . . ?
C13 C14 H14 110.2 . . ?
C13 C14 C15 109.7(4) . . ?
C15 C14 H14 110.2 . . ?
C18 C14 C13 105.7(4) . . ?
C18 C14 H14 110.2 . . ?
C18 C14 C15 110.8(4) . . ?
C10 C15 C14 105.6(4) . . ?
C10 C15 H15 111.4 . . ?
C14 C15 H15 111.4 . . ?
C16 C15 C10 108.8(4) . . ?
C16 C15 C14 107.9(4) . . ?
C16 C15 H15 111.4 . . ?
C15 C16 H16 122.4 . . ?
C17 C16 C15 115.2(4) . . ?
C17 C16 H16 122.4 . . ?
C12 C17 H17 122.6 . . ?
C16 C17 C12 114.8(4) . . ?
C16 C17 H17 122.6 . . ?
O11 C18 N2 124.1(5) . . ?
O11 C18 C14 127.6(5) . . ?
N2 C18 C14 108.3(4) . . ?
O12 C19 N2 125.3(5) . . ?
O12 C19 C13 127.1(5) . . ?
N2 C19 C13 107.5(4) . . ?
C21 C20 N2 119.6(4) . . ?
C25 C20 N2 118.7(4) . . ?
C25 C20 C21 121.7(5) . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.5(5) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 C2M 114.7(13) . . ?
C24 C23 H23 121.3 . . ?
C2M C23 C24 124.2(13) . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 C26 121.7(4) . . ?
C25 C24 C26 118.8(3) . . ?
C20 C25 C24 119.1(4) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
O5 C26 C24 116.9(3) . . ?
O6 C26 O5 125.5(4) . . ?
O6 C26 C24 117.6(3) . . ?
O3 C27 O4 125.2(4) . . ?
O3 C27 C28 117.4(3) . . ?
O4 C27 C28 117.4(3) . . ?
C29 C28 C27 122.1(4) . . ?
C33 C28 C27 117.9(3) . . ?
C33 C28 C29 120.1(4) . . ?
C28 C29 C3M 128.7(6) . . ?
C28 C29 H29 121.9 . . ?
C30 C29 C3M 111.8(6) . . ?
C30 C29 C28 119.4(4) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.9(4) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 N3 120.4(4) . . ?
C33 C32 N3 118.6(3) . . ?
C33 C32 C31 121.0(4) . . ?
C28 C33 C32 119.8(3) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
O13 C34 N3 126.2(4) . . ?
O13 C34 C36 127.1(4) . . ?
N3 C34 C36 106.6(4) . . ?
O14 C35 N3 124.0(4) . . ?
O14 C35 C37 127.3(5) . . ?
N3 C35 C37 108.7(4) . . ?
C34 C36 H36 110.2 . . ?
C34 C36 C41 109.6(4) . . ?
C37 C36 C34 106.3(4) . . ?
C37 C36 H36 110.2 . . ?
C37 C36 C41 110.4(3) . . ?
C41 C36 H36 110.2 . . ?
C35 C37 H37 110.6 . . ?
C35 C37 C38 109.5(4) . . ?
C36 C37 C35 105.1(4) . . ?
C36 C37 H37 110.6 . . ?
C36 C37 C38 110.3(3) . . ?
C38 C37 H37 110.6 . . ?
C37 C38 H38 111.9 . . ?
C37 C38 C39 105.0(4) . . ?
C39 C38 H38 111.9 . . ?
C43 C38 C37 107.8(3) . . ?
C43 C38 H38 111.9 . . ?
C43 C38 C39 107.9(3) . . ?
C38 C39 H39 110.5 . . ?
C40 C39 C38 109.2(3) . . ?
C40 C39 H39 110.5 . . ?
C40 C39 C44 105.3(3) . . ?
C44 C39 C38 110.8(4) . . ?
C44 C39 H39 110.5 . . ?
C39 C40 H40 110.1 . . ?
C39 C40 C41 111.0(3) . . ?
C39 C40 C45 105.6(3) . . ?
C41 C40 H40 110.1 . . ?
C45 C40 H40 110.1 . . ?
C45 C40 C41 109.8(4) . . ?
C36 C41 H41 112.0 . . ?
C40 C41 C36 105.5(4) . . ?
C40 C41 H41 112.0 . . ?
C42 C41 C36 106.4(3) . . ?
C42 C41 C40 108.5(3) . . ?
C42 C41 H41 112.0 . . ?
C41 C42 H42 121.8 . . ?
C43 C42 C41 116.4(4) . . ?
C43 C42 H42 121.8 . . ?
C38 C43 H43 122.9 . . ?
C42 C43 C38 114.2(4) . . ?
C42 C43 H43 122.9 . . ?
O16 C44 N4 125.3(4) . . ?
O16 C44 C39 127.6(4) . . ?
N4 C44 C39 107.1(3) . . ?
O15 C45 N4 124.5(4) . . ?
O15 C45 C40 127.7(4) . . ?
N4 C45 C40 107.8(3) . . ?
C47 C46 N4 118.5(3) . . ?
C51 C46 N4 120.1(3) . . ?
C51 C46 C47 121.4(4) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(4) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(4) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C4M 112.3(6) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C4M 127.9(6) . . ?
C50 C49 C48 118.9(4) . . ?
C50 C49 H49 121.5 . . ?
C49 C50 C51 120.2(4) . . ?
C49 C50 C52 122.0(4) . . ?
C51 C50 C52 117.7(3) . . ?
C46 C51 C50 119.6(3) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
O7 C52 O8 125.5(3) . . ?
O7 C52 C50 117.5(3) . . ?
O8 C52 C50 116.9(3) . . ?
N4S C15S H15A 109.5 . . ?
N4S C15S H15B 109.5 . . ?
N4S C15S H15C 109.5 . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C18S N5S C20S 110.0(11) . . ?
C19S N5S C18S 140.4(11) . . ?
C19S N5S C20S 109.6(10) . . ?
C10S N3S C11S 130(2) . . ?
C10S N3S C9S 106.6(19) . . ?
C9S N3S C11S 123(2) . . ?
H17A C17S H17B 109.5 . . ?
H17A C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
C18S C17S H17A 109.5 . . ?
C18S C17S H17B 109.5 . . ?
C18S C17S H17C 109.5 . . ?
N5S C18S C17S 105.7(13) . . ?
O6S C18S N5S 125.7(12) . . ?
O6S C18S C17S 128.6(14) . . ?
N5S C19S H19A 109.5 . . ?
N5S C19S H19B 109.5 . . ?
N5S C19S H19C 109.5 . . ?
H19A C19S H19B 109.5 . . ?
H19A C19S H19C 109.5 . . ?
H19B C19S H19C 109.5 . . ?
N5S C20S H20A 109.5 . . ?
N5S C20S H20B 109.5 . . ?
N5S C20S H20C 109.5 . . ?
H20A C20S H20B 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
N3S C11S H11A 109.5 . . ?
N3S C11S H11B 109.5 . . ?
N3S C11S H11C 109.5 . . ?
H11A C11S H11B 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N3S C9S H9SA 109.5 . . ?
N3S C9S H9SB 109.5 . . ?
N3S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C14T N4T C13T 117.7(13) . . ?
C14T N4T C16T 119.9(9) . . ?
C13T N4T C16T 118.3(13) . . ?
N4T C14T C15T 117.3(8) . . ?
O5T C14T N4T 123.0(8) . . ?
O5T C14T C15T 117.1(9) . . ?
N4T C13T H13D 109.5 . . ?
N4T C13T H13E 109.5 . . ?
N4T C13T H13F 109.5 . . ?
H13D C13T H13E 109.5 . . ?
H13D C13T H13F 109.5 . . ?
H13E C13T H13F 109.5 . . ?
C14T C15T H15D 109.5 . . ?
C14T C15T H15E 109.5 . . ?
C14T C15T H15F 109.5 . . ?
H15D C15T H15E 109.5 . . ?
H15D C15T H15F 109.5 . . ?
H15E C15T H15F 109.5 . . ?
N4T C16T H16D 109.5 . . ?
N4T C16T H16E 109.5 . . ?
N4T C16T H16F 109.5 . . ?
H16D C16T H16E 109.5 . . ?
H16D C16T H16F 109.5 . . ?
H16E C16T H16F 109.5 . . ?
N3T C10T C9T 110.4(13) . . ?
O4T C10T N3T 118.7(14) . . ?
O4T C10T C9T 130.8(15) . . ?
H12D C12T H12E 109.5 . . ?
H12D C12T H12F 109.5 . . ?
H12E C12T H12F 109.5 . . ?
N3T C12T H12D 109.5 . . ?
N3T C12T H12E 109.5 . . ?
N3T C12T H12F 109.5 . . ?
C10T N3T C12T 120.3(13) . . ?
C10T N3T C11T 124.6(13) . . ?
C12T N3T C11T 114.4(13) . . ?
N3T C11T H11D 109.5 . . ?
N3T C11T H11E 109.5 . . ?
N3T C11T H11F 109.5 . . ?
H11D C11T H11E 109.5 . . ?
H11D C11T H11F 109.5 . . ?
H11E C11T H11F 109.5 . . ?
C10T C9T H9TA 109.5 . . ?
C10T C9T H9TB 109.5 . . ?
C10T C9T H9TC 109.5 . . ?
H9TA C9T H9TB 109.5 . . ?
H9TA C9T H9TC 109.5 . . ?
H9TB C9T H9TC 109.5 . . ?
O3T C6T N2T 113.4(8) . . ?
O3T C6T C8T 119.1(8) . . ?
N2T C6T C8T 127.5(9) . . ?
C6T N2T C5T 110.1(8) . . ?
C6T N2T C7T 116.0(8) . . ?
C7T N2T C5T 133.9(9) . . ?
C6T C8T H8TA 109.5 . . ?
C6T C8T H8TB 109.5 . . ?
C6T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
N2T C5T H5TA 109.5 . . ?
N2T C5T H5TB 109.5 . . ?
N2T C5T H5TC 109.5 . . ?
H5TA C5T H5TB 109.5 . . ?
H5TA C5T H5TC 109.5 . . ?
H5TB C5T H5TC 109.5 . . ?
N2T C7T H7TA 109.5 . . ?
N2T C7T H7TB 109.5 . . ?
N2T C7T H7TC 109.5 . . ?
H7TA C7T H7TB 109.5 . . ?
H7TA C7T H7TC 109.5 . . ?
H7TB C7T H7TC 109.5 . . ?
C19T N5T C17T 116.9(12) . . ?
C18T N5T C19T 115.8(12) . . ?
C18T N5T C17T 127.1(11) . . ?
N5T C19T H19D 109.5 . . ?
N5T C19T H19E 109.5 . . ?
N5T C19T H19F 109.5 . . ?
H19D C19T H19E 109.5 . . ?
H19D C19T H19F 109.5 . . ?
H19E C19T H19F 109.5 . . ?
N5T C17T H17D 109.5 . . ?
N5T C17T H17E 109.5 . . ?
N5T C17T H17F 109.5 . . ?
H17D C17T H17E 109.5 . . ?
H17D C17T H17F 109.5 . . ?
H17E C17T H17F 109.5 . . ?
N5T C18T C20T 121.9(15) . . ?
O6T C18T N5T 115.3(12) . . ?
O6T C18T C20T 119.5(13) . . ?
C18T C20T H20D 109.5 . . ?
C18T C20T H20E 109.5 . . ?
C18T C20T H20F 109.5 . . ?
H20D C20T H20E 109.5 . . ?
H20D C20T H20F 109.5 . . ?
H20E C20T H20F 109.5 . . ?
N8S C22S C21S 127.9(13) . . ?
O8S C22S N8S 110.2(12) . . ?
O8S C22S C21S 121.6(12) . . ?
C22S N8S C24S 119.2(15) . . ?
C22S N8S C23S 130.3(16) . . ?
C23S N8S C24S 109.9(12) . . ?
C22S C21S H21A 109.5 . . ?
C22S C21S H21B 109.5 . . ?
C22S C21S H21C 109.5 . . ?
H21A C21S H21B 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
N8S C24S H24A 109.5 . . ?
N8S C24S H24B 109.5 . . ?
N8S C24S H24C 109.5 . . ?
H24A C24S H24B 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
N8S C23S H23A 109.5 . . ?
N8S C23S H23B 109.5 . . ?
N8S C23S H23C 109.5 . . ?
H23A C23S H23B 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C6A C5A C4A 119.7(15) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A H3A 119.8 . . ?
C4A C3A C2A 120.4(13) . . ?
C3A C2A C1 125.1(11) . . ?
C3A C2A C7A 119.4(13) . . ?
C7A C2A C1 115.1(10) . . ?
N1 C4A C5A 118.7(12) . . ?
N1 C4A C3A 120.8(12) . . ?
C3A C4A C5A 120.0(13) . . ?
C2A C7A H7A 119.9 . . ?
C6A C7A C2A 120.2(14) . . ?
C6A C7A H7A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A C5A 120.3(16) . . ?
C7A C6A H6A 119.9 . . ?
C23 C2M H2MA 109.5 . . ?
C23 C2M H2MB 109.5 . . ?
C23 C2M H2MC 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C7 C1M H1MA 109.5 . . ?
C7 C1M H1MB 109.5 . . ?
C7 C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 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 O1 C1 O2 7.3(7) . . . . ?
Cu1 O1 C1 C2 -165.9(4) . . . . ?
Cu1 O1 C1 C2A -179.1(6) . . . . ?
Cu1 O1S C2S N1S -106.3(9) . . . . ?
Cu1 O1S C2S C3S 71.4(9) . . . . ?
Cu1 O4 C27 O3 -0.4(6) . . . . ?
Cu1 O4 C27 C28 179.2(3) . . . . ?
Cu1 O6 C26 O5 -6.4(6) 3_656 . . . ?
Cu1 O6 C26 C24 171.8(3) 3_656 . . . ?
Cu1 O8 C52 O7 5.3(6) 3_656 . . . ?
Cu1 O8 C52 C50 -174.6(3) 3_656 . . . ?
Cu2 O2 C1 O1 -4.7(6) . . . . ?
Cu2 O2 C1 C2 168.3(4) . . . . ?
Cu2 O2 C1 C2A -179.0(6) . . . . ?
Cu2 O3 C27 O4 3.3(6) . . . . ?
Cu2 O3 C27 C28 -176.3(3) . . . . ?
Cu2 O5 C26 O6 4.1(6) 3_656 . . . ?
Cu2 O5 C26 C24 -174.2(3) 3_656 . . . ?
Cu2 O7 C52 O8 -7.3(6) 3_656 . . . ?
Cu2 O7 C52 C50 172.6(3) 3_656 . . . ?
O4S C10S N3S C11S -173(3) . . . . ?
O4S C10S N3S C9S 7(3) . . . . ?
O1 C1 C2 C3 -172.7(6) . . . . ?
O1 C1 C2 C7 9.1(9) . . . . ?
O1 C1 C2A C3A 179.2(10) . . . . ?
O1 C1 C2A C7A 5.6(14) . . . . ?
O2 C1 C2 C3 13.4(8) . . . . ?
O2 C1 C2 C7 -164.8(7) . . . . ?
O2 C1 C2A C3A -6.2(14) . . . . ?
O2 C1 C2A C7A -179.8(10) . . . . ?
O3 C27 C28 C29 175.4(4) . . . . ?
O3 C27 C28 C33 -4.5(5) . . . . ?
O4 C27 C28 C29 -4.3(6) . . . . ?
O4 C27 C28 C33 175.8(4) . . . . ?
O9 C8 C10 C11 -178.8(5) . . . . ?
O9 C8 C10 C15 61.6(7) . . . . ?
O10 C9 C11 C10 -174.8(6) . . . . ?
O10 C9 C11 C12 -56.7(8) . . . . ?
O13 C34 C36 C37 176.0(4) . . . . ?
O13 C34 C36 C41 56.7(6) . . . . ?
O14 C35 C37 C36 179.1(5) . . . . ?
O14 C35 C37 C38 -62.4(6) . . . . ?
N1 C4 C5 C6 176.1(8) . . . . ?
N1 C8 C10 C11 0.1(5) . . . . ?
N1 C8 C10 C15 -119.5(4) . . . . ?
N1 C9 C11 C10 2.3(5) . . . . ?
N1 C9 C11 C12 120.4(4) . . . . ?
N2 C20 C21 C22 179.2(5) . . . . ?
N2 C20 C25 C24 -179.2(4) . . . . ?
N3 C32 C33 C28 177.6(4) . . . . ?
N3 C34 C36 C37 -2.6(4) . . . . ?
N3 C34 C36 C41 -121.8(4) . . . . ?
N3 C35 C37 C36 -0.8(5) . . . . ?
N3 C35 C37 C38 117.6(4) . . . . ?
N4 C46 C47 C48 -178.0(4) . . . . ?
N4 C46 C51 C50 -179.7(3) . . . . ?
C1 C2 C3 C4 -179.6(6) . . . . ?
C1 C2 C7 C6 -179.0(8) . . . . ?
C1 C2 C7 C1M -2.5(19) . . . . ?
C1 C2A C7A C6A 176.8(14) . . . . ?
C1S N1S C2S O1S 5.7(14) . . . . ?
C1S N1S C2S C3S -172.1(8) . . . . ?
C2 C3 C4 N1 -178.8(6) . . . . ?
C2 C3 C4 C5 2.6(12) . . . . ?
C12S C10S N3S C11S -5(4) . . . . ?
C12S C10S N3S C9S 175(2) . . . . ?
C16S N4S C14S O5S -171.4(11) . . . . ?
C16S N4S C14S C13S 13.2(16) . . . . ?
C3 C2 C7 C6 2.8(13) . . . . ?
C3 C2 C7 C1M 179.3(15) . . . . ?
C3 C4 C5 C6 -5.2(14) . . . . ?
C8S N2S C6S O3S -6(4) . . . . ?
C8S N2S C6S C5S -178.7(16) . . . . ?
C7S N2S C6S O3S 172(3) . . . . ?
C7S N2S C6S C5S -0.6(17) . . . . ?
C3M C29 C30 C31 177.0(9) . . . . ?
C4 N1 C8 O9 0.0(8) . . . . ?
C4 N1 C8 C10 -179.0(4) . . . . ?
C4 N1 C9 O10 -4.5(9) . . . . ?
C4 N1 C9 C11 178.1(5) . . . . ?
C4 C5 C6 C7 6.7(15) . . . . ?
C4M C49 C50 C51 -166.9(7) . . . . ?
C4M C49 C50 C52 9.5(9) . . . . ?
C4S N1S C2S O1S 178.0(11) . . . . ?
C4S N1S C2S C3S 0.2(16) . . . . ?
C5 C6 C7 C2 -5.5(15) . . . . ?
C5 C6 C7 C1M 177.7(15) . . . . ?
C7 C2 C3 C4 -1.4(12) . . . . ?
C8 N1 C4 C3 -105.1(7) . . . . ?
C8 N1 C4 C5 73.5(8) . . . . ?
C8 N1 C9 O10 175.0(5) . . . . ?
C8 N1 C9 C11 -2.4(6) . . . . ?
C8 N1 C4A C5A 83.6(15) . . . . ?
C8 N1 C4A C3A -87.7(15) . . . . ?
C8 C10 C11 C9 -1.4(5) . . . . ?
C8 C10 C11 C12 -119.6(4) . . . . ?
C8 C10 C15 C14 176.6(4) . . . . ?
C8 C10 C15 C16 60.9(5) . . . . ?
C9 N1 C4 C3 74.4(9) . . . . ?
C9 N1 C4 C5 -107.0(8) . . . . ?
C9 N1 C8 O9 -179.6(5) . . . . ?
C9 N1 C8 C10 1.5(5) . . . . ?
C9 N1 C4A C5A -96.2(14) . . . . ?
C9 N1 C4A C3A 92.6(14) . . . . ?
C9 C11 C12 C13 -177.1(4) . . . . ?
C9 C11 C12 C17 -63.1(5) . . . . ?
C10 C11 C12 C13 -61.7(5) . . . . ?
C10 C11 C12 C17 52.3(5) . . . . ?
C10 C15 C16 C17 55.7(6) . . . . ?
C11 C10 C15 C14 60.8(4) . . . . ?
C11 C10 C15 C16 -54.9(5) . . . . ?
C11 C12 C13 C14 59.5(5) . . . . ?
C11 C12 C13 C19 174.9(4) . . . . ?
C11 C12 C17 C16 -57.2(6) . . . . ?
C12 C13 C14 C15 1.9(5) . . . . ?
C12 C13 C14 C18 121.3(4) . . . . ?
C12 C13 C19 O12 54.4(8) . . . . ?
C12 C13 C19 N2 -122.1(4) . . . . ?
C13 C12 C17 C16 55.3(6) . . . . ?
C13 C14 C15 C10 -63.0(4) . . . . ?
C13 C14 C15 C16 53.2(5) . . . . ?
C13 C14 C18 O11 -179.4(4) . . . . ?
C13 C14 C18 N2 -1.7(5) . . . . ?
C14 C13 C19 O12 173.4(6) . . . . ?
C14 C13 C19 N2 -3.1(5) . . . . ?
C14 C15 C16 C17 -58.4(6) . . . . ?
C15 C10 C11 C9 119.6(4) . . . . ?
C15 C10 C11 C12 1.4(5) . . . . ?
C15 C14 C18 O11 -60.7(6) . . . . ?
C15 C14 C18 N2 117.0(4) . . . . ?
C15 C16 C17 C12 2.1(7) . . . . ?
C17 C12 C13 C14 -54.6(5) . . . . ?
C17 C12 C13 C19 60.7(5) . . . . ?
C18 N2 C19 O12 -174.4(6) . . . . ?
C18 N2 C19 C13 2.2(6) . . . . ?
C18 N2 C20 C21 -79.6(6) . . . . ?
C18 N2 C20 C25 98.7(5) . . . . ?
C18 C14 C15 C10 -179.3(3) . . . . ?
C18 C14 C15 C16 -63.0(5) . . . . ?
C19 N2 C18 O11 177.5(5) . . . . ?
C19 N2 C18 C14 -0.3(5) . . . . ?
C19 N2 C20 C21 107.0(6) . . . . ?
C19 N2 C20 C25 -74.7(6) . . . . ?
C19 C13 C14 C15 -116.6(4) . . . . ?
C19 C13 C14 C18 2.8(5) . . . . ?
C20 N2 C18 O11 3.5(7) . . . . ?
C20 N2 C18 C14 -174.3(4) . . . . ?
C20 N2 C19 O12 -0.4(9) . . . . ?
C20 N2 C19 C13 176.2(4) . . . . ?
C20 C21 C22 C23 -0.6(10) . . . . ?
C21 C20 C25 C24 -0.8(7) . . . . ?
C21 C22 C23 C24 0.2(10) . . . . ?
C21 C22 C23 C2M -169.7(15) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C22 C23 C24 C26 -177.2(5) . . . . ?
C23 C24 C25 C20 0.4(6) . . . . ?
C23 C24 C26 O5 168.3(4) . . . . ?
C23 C24 C26 O6 -10.1(6) . . . . ?
C25 C20 C21 C22 0.9(8) . . . . ?
C25 C24 C26 O5 -8.8(5) . . . . ?
C25 C24 C26 O6 172.8(4) . . . . ?
C26 C24 C25 C20 177.6(4) . . . . ?
C27 C28 C29 C3M 3.8(11) . . . . ?
C27 C28 C29 C30 179.6(5) . . . . ?
C27 C28 C33 C32 -179.4(4) . . . . ?
C28 C29 C30 C31 0.4(9) . . . . ?
C29 C28 C33 C32 0.7(6) . . . . ?
C29 C30 C31 C32 -0.6(9) . . . . ?
C30 C31 C32 N3 -177.6(5) . . . . ?
C30 C31 C32 C33 0.8(8) . . . . ?
C31 C32 C33 C28 -0.8(7) . . . . ?
C32 N3 C34 O13 -1.0(7) . . . . ?
C32 N3 C34 C36 177.6(3) . . . . ?
C32 N3 C35 O14 4.1(7) . . . . ?
C32 N3 C35 C37 -176.0(4) . . . . ?
C33 C28 C29 C3M -176.3(9) . . . . ?
C33 C28 C29 C30 -0.5(7) . . . . ?
C34 N3 C32 C31 109.9(5) . . . . ?
C34 N3 C32 C33 -68.5(5) . . . . ?
C34 N3 C35 O14 179.1(5) . . . . ?
C34 N3 C35 C37 -0.9(5) . . . . ?
C34 C36 C37 C35 2.1(4) . . . . ?
C34 C36 C37 C38 -115.8(4) . . . . ?
C34 C36 C41 C40 175.8(3) . . . . ?
C34 C36 C41 C42 60.7(5) . . . . ?
C35 N3 C32 C31 -75.3(6) . . . . ?
C35 N3 C32 C33 106.2(5) . . . . ?
C35 N3 C34 O13 -176.4(4) . . . . ?
C35 N3 C34 C36 2.2(5) . . . . ?
C35 C37 C38 C39 -178.5(3) . . . . ?
C35 C37 C38 C43 -63.6(5) . . . . ?
C36 C37 C38 C39 -63.3(4) . . . . ?
C36 C37 C38 C43 51.5(5) . . . . ?
C36 C41 C42 C43 57.5(5) . . . . ?
C37 C36 C41 C40 59.2(4) . . . . ?
C37 C36 C41 C42 -56.0(5) . . . . ?
C37 C38 C39 C40 60.5(4) . . . . ?
C37 C38 C39 C44 176.1(3) . . . . ?
C37 C38 C43 C42 -56.0(5) . . . . ?
C38 C39 C40 C41 1.4(5) . . . . ?
C38 C39 C40 C45 120.3(4) . . . . ?
C38 C39 C44 O16 57.8(5) . . . . ?
C38 C39 C44 N4 -122.6(4) . . . . ?
C39 C38 C43 C42 56.9(5) . . . . ?
C39 C40 C41 C36 -61.7(4) . . . . ?
C39 C40 C41 C42 52.0(5) . . . . ?
C39 C40 C45 O15 -175.2(5) . . . . ?
C39 C40 C45 N4 2.5(4) . . . . ?
C40 C39 C44 O16 175.8(4) . . . . ?
C40 C39 C44 N4 -4.6(4) . . . . ?
C40 C41 C42 C43 -55.6(5) . . . . ?
C41 C36 C37 C35 120.8(4) . . . . ?
C41 C36 C37 C38 2.9(5) . . . . ?
C41 C40 C45 O15 -55.5(6) . . . . ?
C41 C40 C45 N4 122.1(4) . . . . ?
C41 C42 C43 C38 -0.4(5) . . . . ?
C43 C38 C39 C40 -54.3(4) . . . . ?
C43 C38 C39 C44 61.3(4) . . . . ?
C44 N4 C45 O15 171.9(4) . . . . ?
C44 N4 C45 C40 -5.8(5) . . . . ?
C44 N4 C46 C47 69.6(5) . . . . ?
C44 N4 C46 C51 -110.2(4) . . . . ?
C44 C39 C40 C41 -117.7(4) . . . . ?
C44 C39 C40 C45 1.3(4) . . . . ?
C45 N4 C44 O16 -173.8(4) . . . . ?
C45 N4 C44 C39 6.6(4) . . . . ?
C45 N4 C46 C47 -113.7(5) . . . . ?
C45 N4 C46 C51 66.5(5) . . . . ?
C45 C40 C41 C36 -178.0(3) . . . . ?
C45 C40 C41 C42 -64.3(4) . . . . ?
C46 N4 C44 O16 3.2(6) . . . . ?
C46 N4 C44 C39 -176.5(3) . . . . ?
C46 N4 C45 O15 -5.0(7) . . . . ?
C46 N4 C45 C40 177.2(3) . . . . ?
C46 C47 C48 C49 -2.5(9) . . . . ?
C47 C46 C51 C50 0.5(6) . . . . ?
C47 C48 C49 C4M 170.9(7) . . . . ?
C47 C48 C49 C50 0.9(9) . . . . ?
C48 C49 C50 C51 1.3(7) . . . . ?
C48 C49 C50 C52 177.8(5) . . . . ?
C49 C50 C51 C46 -2.0(6) . . . . ?
C49 C50 C52 O7 -170.0(4) . . . . ?
C49 C50 C52 O8 9.9(6) . . . . ?
C51 C46 C47 C48 1.8(7) . . . . ?
C51 C50 C52 O7 6.5(5) . . . . ?
C51 C50 C52 O8 -173.6(4) . . . . ?
C52 C50 C51 C46 -178.6(3) . . . . ?
C15S N4S C14S O5S -15.3(17) . . . . ?
C15S N4S C14S C13S 169.3(11) . . . . ?
C19S N5S C18S O6S 177.7(14) . . . . ?
C19S N5S C18S C17S -3(2) . . . . ?
C20S N5S C18S O6S -1.7(17) . . . . ?
C20S N5S C18S C17S 177.9(13) . . . . ?
C13T N4T C14T O5T -31.6(18) . . . . ?
C13T N4T C14T C15T 167.1(15) . . . . ?
C16T N4T C14T O5T 171.5(12) . . . . ?
C16T N4T C14T C15T 10.2(15) . . . . ?
O4T C10T N3T C12T 12(3) . . . . ?
O4T C10T N3T C11T -178.5(18) . . . . ?
C9T C10T N3T C12T -165.4(16) . . . . ?
C9T C10T N3T C11T 5(2) . . . . ?
O3T C6T N2T C5T -1.5(15) . . . . ?
O3T C6T N2T C7T -178.9(9) . . . . ?
C8T C6T N2T C5T -179.1(12) . . . . ?
C8T C6T N2T C7T 3.6(18) . . . . ?
C19T N5T C18T O6T -162.8(17) . . . . ?
C19T N5T C18T C20T -3(2) . . . . ?
C17T N5T C18T O6T 12(2) . . . . ?
C17T N5T C18T C20T 171.5(17) . . . . ?
C21S C22S N8S C24S 169.7(19) . . . . ?
C21S C22S N8S C23S -21(4) . . . . ?
O8S C22S N8S C24S -4(3) . . . . ?
O8S C22S N8S C23S 166(2) . . . . ?
C3A C2A C7A C6A 3(2) . . . . ?
C2A C3A C4A N1 172.5(12) . . . . ?
C2A C3A C4A C5A 1(2) . . . . ?
C2A C7A C6A C5A -2(3) . . . . ?
C4A N1 C8 O9 0.7(12) . . . . ?
C4A N1 C8 C10 -178.2(9) . . . . ?
C4A N1 C9 O10 -5.2(10) . . . . ?
C4A N1 C9 C11 177.4(8) . . . . ?
C4A C5A C6A C7A 1(3) . . . . ?
C4A C3A C2A C1 -175.9(11) . . . . ?
C4A C3A C2A C7A -3(2) . . . . ?
C6A C5A C4A N1 -171.7(15) . . . . ?
C6A C5A C4A C3A 0(2) . . . . ?
C2M C23 C24 C25 168.8(16) . . . . ?
C2M C23 C24 C26 -8.3(17) . . . . ?

_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_bd275
_database_code_depnum_ccdc_archive 'CCDC 2303901'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C151.32 H173.29 Cu4 N18.66 O46.56'
_chemical_formula_weight         3252.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   19.9329(2)
_cell_length_b                   16.7488(2)
_cell_length_c                   25.2197(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.831(1)
_cell_angle_gamma                90
_cell_volume                     8389.74(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44175
_cell_measurement_theta_min      2.6170
_cell_measurement_theta_max      72.7290

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             3401
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.263
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_T_min  0.80293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microsource tube'
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91065
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.717
_diffrn_reflns_theta_max         73.240
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16741
_reflns_number_gt                14832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro

_computing_data_reduction        CrysalisPro

_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WinGX'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16741
_refine_ls_number_parameters     993
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.1050
_refine_ls_wR_factor_ref         0.3660
_refine_ls_wR_factor_gt          0.3576
_refine_ls_goodness_of_fit_ref   1.700
_refine_ls_restrained_S_all      1.709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34820(3) 0.06114(3) 0.74021(2) 0.0513(2) Uani 1 1 d . . . . .
Cu2 Cu 0.39995(2) 0.04094(3) 0.64820(2) 0.0468(2) Uani 1 1 d . . . . .
O4S O 1.0148(5) 0.1784(9) 0.5545(4) 0.103(3) Uiso 0.546(18) 1 d D . P A 1
O1 O 0.43987(17) 0.0996(3) 0.76195(13) 0.0752(9) Uani 1 1 d . . . . .
O1S O 0.31313(17) 0.0873(2) 0.81620(12) 0.0665(7) Uani 1 1 d . U . . .
O2 O 0.48409(15) 0.0781(2) 0.68529(12) 0.0672(8) Uani 1 1 d . . . . .
O2S O 0.43857(18) 0.0253(2) 0.57209(13) 0.0701(8) Uani 1 1 d D . . . .
H1W H 0.4082(19) 0.021(4) 0.5448(15) 0.084 Uiso 1 1 d D U . . .
H2W H 0.470(2) -0.005(3) 0.560(2) 0.084 Uiso 1 1 d D U . . .
O3 O 0.36975(17) 0.1517(2) 0.63648(13) 0.0689(8) Uani 1 1 d . . . . .
O4 O 0.32252(19) 0.16700(19) 0.71251(14) 0.0723(9) Uani 1 1 d . . . . .
O5 O 0.69078(14) -0.0062(2) 0.37647(12) 0.0673(8) Uani 1 1 d . . . . .
O6 O 0.73397(15) -0.0177(2) 0.29805(12) 0.0668(8) Uani 1 1 d . . . . .
O7 O 0.5789(2) 0.06564(19) 0.32215(13) 0.0713(9) Uani 1 1 d . . . . .
O8 O 0.61954(17) 0.04694(18) 0.24355(12) 0.0619(7) Uani 1 1 d . . . . .
O9 O 0.7712(2) 0.0120(3) 0.7395(2) 0.1010(14) Uani 1 1 d . . . . .
O10 O 0.7079(3) 0.2612(3) 0.6861(2) 0.1162(17) Uani 1 1 d . . . . .
O11 O 0.90876(18) -0.0306(2) 0.54333(18) 0.0821(10) Uani 1 1 d . . . . .
O12 O 0.8374(3) 0.2173(3) 0.4899(2) 0.1144(17) Uani 1 1 d . . . . .
O13 O 0.45179(18) 0.4196(2) 0.56783(14) 0.0736(9) Uani 1 1 d . . . . .
O14 O 0.24114(18) 0.3948(3) 0.48347(16) 0.0873(11) Uani 1 1 d . . . . .
O15 O 0.57171(15) 0.3581(3) 0.37351(15) 0.0877(12) Uani 1 1 d . . . . .
O16 O 0.36434(14) 0.3204(2) 0.28719(13) 0.0699(8) Uani 1 1 d . . . . .
N1 N 0.73023(18) 0.1377(3) 0.71905(17) 0.0693(10) Uani 1 1 d . . . . .
N1S N 0.2792(3) 0.2059(4) 0.8478(3) 0.1212(18) Uani 1 1 d . U . . .
N2 N 0.8755(2) 0.0906(3) 0.50487(18) 0.0710(10) Uani 1 1 d . . . . .
N3 N 0.33936(19) 0.4036(2) 0.53587(15) 0.0617(8) Uani 1 1 d . . . . .
N4 N 0.47526(15) 0.33543(19) 0.31895(13) 0.0509(7) Uani 1 1 d . . . . .
C1 C 0.4874(2) 0.0962(2) 0.73447(16) 0.0554(8) Uani 1 1 d . . . . .
C1S C 0.3518(5) 0.2279(7) 0.8598(4) 0.141(3) Uani 1 1 d . U . . .
H1SA H 0.356558 0.262706 0.891090 0.211 Uiso 1 1 calc R U . . .
H1SB H 0.367896 0.255999 0.829179 0.211 Uiso 1 1 calc R U . . .
H1SC H 0.378548 0.179344 0.866829 0.211 Uiso 1 1 calc R U . . .
C2 C 0.5521(4) 0.1072(5) 0.7660(4) 0.0511(12) Uiso 0.525(10) 1 d . . P B 1
O3S O 0.2955(8) 0.1307(9) 0.4064(4) 0.131(4) Uiso 0.525(13) 1 d D . P C 1
O5S O 0.4569(3) 0.4945(4) 0.2561(3) 0.0649(18) Uiso 0.537(10) 1 d D . P D 1
N4S N 0.4755(5) 0.6272(6) 0.2551(5) 0.104(3) Uiso 0.537(10) 1 d D . P D 1
C10S C 1.0676(7) 0.1980(12) 0.5340(6) 0.115(5) Uiso 0.546(18) 1 d D . P A 1
N2S N 0.3625(6) 0.1028(9) 0.3355(4) 0.114(4) Uiso 0.525(13) 1 d D . P C 1
C6S C 0.3093(5) 0.1293(7) 0.3590(4) 0.079(3) Uiso 0.525(13) 1 d D . P C 1
C12S C 1.1350(10) 0.1706(16) 0.5615(10) 0.145(8) Uiso 0.546(18) 1 d D . P A 1
H12A H 1.171754 0.189888 0.541391 0.217 Uiso 0.546(18) 1 calc R U P A 1
H12B H 1.140298 0.192127 0.597698 0.217 Uiso 0.546(18) 1 calc R U P A 1
H12C H 1.136092 0.112114 0.562892 0.217 Uiso 0.546(18) 1 calc R U P A 1
C13S C 0.5676(4) 0.5486(6) 0.2929(4) 0.062(2) Uiso 0.537(10) 1 d D . P D 1
H13A H 0.585969 0.602782 0.296544 0.094 Uiso 0.537(10) 1 calc R U P D 1
H13B H 0.567502 0.524007 0.328151 0.094 Uiso 0.537(10) 1 calc R U P D 1
H13C H 0.595504 0.516678 0.270714 0.094 Uiso 0.537(10) 1 calc R U P D 1
C14S C 0.4951(4) 0.5522(5) 0.2666(4) 0.081(3) Uiso 0.537(10) 1 d D . P D 1
C16S C 0.5212(7) 0.6971(8) 0.2637(6) 0.102(4) Uiso 0.537(10) 1 d D . P D 1
H16A H 0.496899 0.745939 0.252624 0.154 Uiso 0.537(10) 1 calc R U P D 1
H16B H 0.536895 0.700768 0.301486 0.154 Uiso 0.537(10) 1 calc R U P D 1
H16C H 0.559976 0.690474 0.242612 0.154 Uiso 0.537(10) 1 calc R U P D 1
C2S C 0.2684(3) 0.1374(4) 0.8239(3) 0.0974(16) Uani 1 1 d . U . . .
C5S C 0.2635(11) 0.1652(19) 0.3139(7) 0.130(4) Uiso 0.525(13) 1 d D . P C 1
H5S1 H 0.283723 0.157621 0.280187 0.194 Uiso 0.525(13) 1 calc R U P C 1
H5S2 H 0.219530 0.138619 0.312128 0.194 Uiso 0.525(13) 1 calc R U P C 1
H5S3 H 0.257669 0.222345 0.320380 0.194 Uiso 0.525(13) 1 calc R U P C 1
C3 C 0.6065(4) 0.1169(5) 0.7339(3) 0.0480(11) Uiso 0.525(10) 1 d . . P B 1
H3 H 0.598433 0.116843 0.696252 0.058 Uiso 0.525(10) 1 calc R U P B 1
C8S C 0.4190(7) 0.0653(10) 0.3669(6) 0.105(4) Uiso 0.525(13) 1 d D . P C 1
H8S1 H 0.453431 0.049551 0.343382 0.158 Uiso 0.525(13) 1 calc R U P C 1
H8S2 H 0.438436 0.103280 0.393510 0.158 Uiso 0.525(13) 1 calc R U P C 1
H8S3 H 0.403091 0.017933 0.384908 0.158 Uiso 0.525(13) 1 calc R U P C 1
C7S C 0.3738(5) 0.1013(7) 0.2791(3) 0.127(3) Uiso 0.525(13) 1 d D . P C 1
H7S1 H 0.418141 0.078035 0.274678 0.191 Uiso 0.525(13) 1 calc R U P C 1
H7S2 H 0.338878 0.068990 0.259719 0.191 Uiso 0.525(13) 1 calc R U P C 1
H7S3 H 0.372171 0.155876 0.265024 0.191 Uiso 0.525(13) 1 calc R U P C 1
C3M C 0.2535(5) 0.3042(6) 0.7354(4) 0.087(3) Uani 0.644(15) 1 d . . P E 2
H3MA H 0.292563 0.301946 0.761738 0.131 Uiso 0.644(15) 1 calc R U P E 2
H3MB H 0.230177 0.252639 0.734341 0.131 Uiso 0.644(15) 1 calc R U P E 2
H3MC H 0.222699 0.346171 0.745401 0.131 Uiso 0.644(15) 1 calc R U P E 2
C3S C 0.1952(4) 0.1228(6) 0.8030(4) 0.123(2) Uani 1 1 d . U . . .
H3SA H 0.193656 0.083786 0.774035 0.185 Uiso 1 1 calc R U . . .
H3SB H 0.174968 0.173125 0.789816 0.185 Uiso 1 1 calc R U . . .
H3SC H 0.170048 0.102265 0.831881 0.185 Uiso 1 1 calc R U . . .
C4 C 0.6706(5) 0.1264(6) 0.7571(4) 0.0569(13) Uiso 0.525(10) 1 d . . P B 1
C4M C 0.5780(5) 0.1390(6) 0.1561(3) 0.079(3) Uani 0.644(15) 1 d . . P E 2
H4MA H 0.566795 0.082890 0.162146 0.119 Uiso 0.644(15) 1 calc R U P E 2
H4MB H 0.626520 0.143926 0.153043 0.119 Uiso 0.644(15) 1 calc R U P E 2
H4MC H 0.553339 0.157738 0.123258 0.119 Uiso 0.644(15) 1 calc R U P E 2
C4S C 0.2305(5) 0.2591(6) 0.8645(5) 0.149(3) Uani 1 1 d . U . . .
H4SA H 0.247791 0.284901 0.897767 0.223 Uiso 1 1 calc R U . . .
H4SB H 0.189300 0.229555 0.870345 0.223 Uiso 1 1 calc R U . . .
H4SC H 0.220462 0.299784 0.837078 0.223 Uiso 1 1 calc R U . . .
C5 C 0.6824(7) 0.1209(9) 0.8111(5) 0.082(2) Uiso 0.525(10) 1 d . . P B 1
H5 H 0.727161 0.121613 0.827350 0.099 Uiso 0.525(10) 1 calc R U P B 1
C6 C 0.6292(6) 0.1144(9) 0.8414(5) 0.082(2) Uiso 0.525(10) 1 d . . P B 1
H6 H 0.637056 0.116673 0.879087 0.098 Uiso 0.525(10) 1 calc R U P B 1
C7 C 0.5658(6) 0.1048(8) 0.8193(5) 0.0755(18) Uiso 0.525(10) 1 d . . P B 1
C8 C 0.7750(2) 0.0764(3) 0.7153(3) 0.0785(14) Uani 1 1 d . . . . .
C9 C 0.7453(3) 0.2036(4) 0.6904(2) 0.0840(15) Uani 1 1 d . . . . .
C10 C 0.8292(2) 0.1013(3) 0.6800(2) 0.0683(12) Uani 1 1 d . . . . .
H10 H 0.874046 0.101344 0.700956 0.082 Uiso 1 1 calc R U . . .
C11 C 0.8089(3) 0.1867(3) 0.6644(2) 0.0758(13) Uani 1 1 d . . . . .
H11 H 0.845117 0.224936 0.677579 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7966(3) 0.1920(3) 0.6028(2) 0.0785(14) Uani 1 1 d . . . . .
H12 H 0.780805 0.246229 0.590765 0.094 Uiso 1 1 calc R U . . .
C13 C 0.8654(3) 0.1697(3) 0.5813(2) 0.0804(14) Uani 1 1 d . . . . .
H13 H 0.900907 0.209209 0.593635 0.096 Uiso 1 1 calc R U . . .
C14 C 0.8865(2) 0.0852(3) 0.5987(2) 0.0723(12) Uani 1 1 d . . . . .
H14 H 0.930636 0.086497 0.620646 0.087 Uiso 1 1 calc R U . . .
C15 C 0.8319(2) 0.0485(3) 0.6308(2) 0.0685(12) Uani 1 1 d . . . . .
H15 H 0.842684 -0.008132 0.640805 0.082 Uiso 1 1 calc R U . . .
C16 C 0.7660(2) 0.0545(3) 0.5980(2) 0.0738(13) Uani 1 1 d . . . . .
H16 H 0.739523 0.009024 0.587709 0.089 Uiso 1 1 calc R U . . .
C17 C 0.7473(2) 0.1278(3) 0.5845(2) 0.0751(13) Uani 1 1 d . . . . .
H17 H 0.705763 0.139232 0.564694 0.090 Uiso 1 1 calc R U . . .
C18 C 0.8932(2) 0.0400(3) 0.5474(2) 0.0701(12) Uani 1 1 d . . . . .
C19 C 0.8573(4) 0.1657(3) 0.5208(3) 0.0872(16) Uani 1 1 d . . . . .
C20 C 0.8724(2) 0.0639(3) 0.4512(2) 0.0665(11) Uani 1 1 d . . . . .
C21 C 0.9310(2) 0.0551(4) 0.4253(3) 0.0888(17) Uani 1 1 d . . . . .
H21 H 0.973647 0.067087 0.443267 0.107 Uiso 1 1 calc R U . . .
C22 C 0.9264(3) 0.0291(5) 0.3739(3) 0.098(2) Uani 1 1 d . . . . .
H22 H 0.966452 0.022717 0.356455 0.117 Uiso 1 1 calc R U . . .
C23 C 0.8648(2) 0.0116(4) 0.3462(2) 0.0772(13) Uani 1 1 d . . . . .
H23 H 0.862692 -0.006292 0.310322 0.093 Uiso 0.475(10) 1 d R U P B 2
C24 C 0.80609(19) 0.0200(3) 0.37259(17) 0.0560(8) Uani 1 1 d . . . . .
C25 C 0.80988(19) 0.0466(3) 0.42514(18) 0.0553(9) Uani 1 1 d . . . . .
H25 H 0.770070 0.052775 0.442962 0.066 Uiso 1 1 calc R U . . .
C26 C 0.73848(18) -0.0019(2) 0.34629(16) 0.0517(8) Uani 1 1 d . . . . .
C27 C 0.33749(19) 0.1916(2) 0.66821(17) 0.0540(8) Uani 1 1 d . . . . .
C28 C 0.31522(19) 0.2731(2) 0.65033(17) 0.0544(8) Uani 1 1 d . . . . .
C29 C 0.2765(2) 0.3223(3) 0.6817(2) 0.0679(11) Uani 1 1 d . . . . .
H29 H 0.263241 0.304307 0.715006 0.081 Uiso 0.356(15) 1 d R U P E 1
C30 C 0.2580(3) 0.3980(3) 0.6621(2) 0.0769(13) Uani 1 1 d . . . . .
H30 H 0.231330 0.431461 0.682328 0.092 Uiso 1 1 calc R U . . .
C31 C 0.2776(3) 0.4254(3) 0.6142(2) 0.0707(12) Uani 1 1 d . . . . .
H31 H 0.265187 0.477347 0.601840 0.085 Uiso 1 1 calc R U . . .
C32 C 0.3155(2) 0.3765(2) 0.58439(17) 0.0576(9) Uani 1 1 d . . . . .
C33 C 0.33422(19) 0.3007(2) 0.60251(17) 0.0531(8) Uani 1 1 d . . . . .
H33 H 0.360405 0.267584 0.581642 0.064 Uiso 1 1 calc R U . . .
C34 C 0.4073(2) 0.4245(3) 0.53177(18) 0.0609(10) Uani 1 1 d . . . . .
C35 C 0.3012(2) 0.4106(3) 0.48865(19) 0.0658(10) Uani 1 1 d . . . . .
C36 C 0.4141(3) 0.4492(3) 0.47491(19) 0.0644(11) Uani 1 1 d . . . . .
H36 H 0.428690 0.506220 0.473414 0.077 Uiso 1 1 calc R U . . .
C37 C 0.3459(3) 0.4389(3) 0.44643(19) 0.0656(11) Uani 1 1 d . . . . .
H37 H 0.329142 0.490801 0.430784 0.079 Uiso 1 1 calc R U . . .
C38 C 0.3476(2) 0.3739(3) 0.40214(17) 0.0633(10) Uani 1 1 d . . . . .
H38 H 0.301756 0.362747 0.384421 0.076 Uiso 1 1 calc R U . . .
C39 C 0.3957(2) 0.4087(3) 0.36284(17) 0.0591(9) Uani 1 1 d . . . . .
H39 H 0.377402 0.460111 0.347500 0.071 Uiso 1 1 calc R U . . .
C40 C 0.4654(2) 0.4219(3) 0.39116(18) 0.0611(10) Uani 1 1 d . . . . .
H40 H 0.478757 0.479372 0.389253 0.073 Uiso 1 1 calc R U . . .
C41 C 0.4655(2) 0.3944(3) 0.45004(17) 0.0621(10) Uani 1 1 d . . . . .
H41 H 0.511325 0.399274 0.469210 0.075 Uiso 1 1 calc R U . . .
C42 C 0.4404(2) 0.3116(3) 0.45118(17) 0.0597(9) Uani 1 1 d . . . . .
H42 H 0.465935 0.269394 0.467963 0.072 Uiso 1 1 calc R U . . .
C43 C 0.3795(2) 0.3008(2) 0.42696(18) 0.0600(9) Uani 1 1 d . . . . .
H43 H 0.357727 0.250259 0.425500 0.072 Uiso 1 1 calc R U . . .
C44 C 0.40668(19) 0.3497(3) 0.31857(16) 0.0548(8) Uani 1 1 d . . . . .
C45 C 0.5120(2) 0.3701(3) 0.36161(17) 0.0593(9) Uani 1 1 d . . . . .
C46 C 0.50429(18) 0.2870(2) 0.28047(15) 0.0520(8) Uani 1 1 d . . . . .
C47 C 0.5033(2) 0.3131(3) 0.22854(18) 0.0667(11) Uani 1 1 d . . . . .
H47 H 0.484624 0.363690 0.218728 0.080 Uiso 1 1 calc R U . . .
C48 C 0.5295(3) 0.2657(3) 0.19131(19) 0.0750(13) Uani 1 1 d . . . . .
H48 H 0.528429 0.283946 0.155593 0.090 Uiso 1 1 calc R U . . .
C49 C 0.5578(2) 0.1907(3) 0.2042(2) 0.0703(11) Uani 1 1 d . . . . .
H49 H 0.575118 0.157831 0.177865 0.084 Uiso 0.356(15) 1 d R U P E 1
C50 C 0.56033(19) 0.1664(2) 0.25747(17) 0.0550(8) Uani 1 1 d . . . . .
C51 C 0.53188(18) 0.2141(2) 0.29560(16) 0.0506(8) Uani 1 1 d . . . . .
H51 H 0.531643 0.196330 0.331355 0.061 Uiso 1 1 calc R U . . .
C52 C 0.58876(18) 0.0873(2) 0.27613(16) 0.0515(8) Uani 1 1 d . . . . .
C15S C 0.4091(6) 0.6370(10) 0.2247(6) 0.099(3) Uiso 0.537(10) 1 d D . P D 1
H15A H 0.400110 0.693867 0.218597 0.149 Uiso 0.537(10) 1 calc R U P D 1
H15B H 0.409326 0.609368 0.190491 0.149 Uiso 0.537(10) 1 calc R U P D 1
H15C H 0.374007 0.614088 0.245088 0.149 Uiso 0.537(10) 1 calc R U P D 1
N5S N 0.5779(6) 0.2209(8) 0.5392(5) 0.101(3) Uiso 0.584(8) 1 d . . P F 1
N3S N 1.0747(9) 0.2253(12) 0.4849(6) 0.150(7) Uiso 0.546(18) 1 d D . P A 1
O6S O 0.5391(6) 0.1066(9) 0.4982(5) 0.142(3) Uiso 0.584(8) 1 d . . P F 1
C17S C 0.6224(11) 0.1964(15) 0.4646(9) 0.142(7) Uiso 0.584(8) 1 d . . P F 1
H17A H 0.643149 0.245720 0.479022 0.214 Uiso 0.584(8) 1 calc R U P F 1
H17B H 0.657472 0.156436 0.460394 0.214 Uiso 0.584(8) 1 calc R U P F 1
H17C H 0.598255 0.207411 0.429890 0.214 Uiso 0.584(8) 1 calc R U P F 1
C18S C 0.5765(6) 0.1669(8) 0.5000(5) 0.093(3) Uiso 0.584(8) 1 d . . P F 1
C19S C 0.6082(6) 0.2893(8) 0.5535(5) 0.101(3) Uiso 0.584(8) 1 d . . P F 1
H19A H 0.592313 0.307714 0.587158 0.151 Uiso 0.584(8) 1 calc R U P F 1
H19B H 0.656999 0.281073 0.558022 0.151 Uiso 0.584(8) 1 calc R U P F 1
H19C H 0.597512 0.329550 0.525863 0.151 Uiso 0.584(8) 1 calc R U P F 1
C20S C 0.5323(8) 0.1932(11) 0.5821(7) 0.123(4) Uiso 0.584(8) 1 d . . P F 1
H20A H 0.510428 0.142783 0.571015 0.184 Uiso 0.584(8) 1 calc R U P F 1
H20B H 0.559600 0.185265 0.615893 0.184 Uiso 0.584(8) 1 calc R U P F 1
H20C H 0.497922 0.233821 0.586743 0.184 Uiso 0.584(8) 1 calc R U P F 1
C11S C 1.1423(12) 0.220(2) 0.4656(13) 0.197(12) Uiso 0.546(18) 1 d D . P A 1
H11A H 1.141189 0.241195 0.429415 0.295 Uiso 0.546(18) 1 calc R U P A 1
H11B H 1.174369 0.250085 0.489147 0.295 Uiso 0.546(18) 1 calc R U P A 1
H11C H 1.156261 0.163431 0.465327 0.295 Uiso 0.546(18) 1 calc R U P A 1
C9S C 1.0056(10) 0.2531(17) 0.4685(10) 0.160(9) Uiso 0.546(18) 1 d D . P A 1
H9S1 H 1.004121 0.274935 0.432315 0.240 Uiso 0.546(18) 1 calc R U P A 1
H9S2 H 0.974262 0.208161 0.469149 0.240 Uiso 0.546(18) 1 calc R U P A 1
H9S3 H 0.992800 0.294683 0.493004 0.240 Uiso 0.546(18) 1 calc R U P A 1
N4T N 0.5121(5) 0.6079(6) 0.2735(4) 0.077(3) Uiso 0.463(10) 1 d D . P D 2
C14T C 0.4567(5) 0.5697(6) 0.2530(4) 0.071(3) Uiso 0.463(10) 1 d D . P D 2
O5T O 0.4589(5) 0.5069(5) 0.2255(4) 0.086(3) Uiso 0.463(10) 1 d D . P D 2
C13T C 0.5507(14) 0.5524(14) 0.3094(10) 0.148(9) Uiso 0.463(10) 1 d D . P D 2
H13D H 0.591553 0.578944 0.324969 0.222 Uiso 0.463(10) 1 calc R U P D 2
H13E H 0.523171 0.535825 0.337917 0.222 Uiso 0.463(10) 1 calc R U P D 2
H13F H 0.563210 0.505286 0.289386 0.222 Uiso 0.463(10) 1 calc R U P D 2
C15T C 0.3952(7) 0.6219(11) 0.2402(7) 0.099(3) Uiso 0.463(10) 1 d D . P D 2
H15D H 0.397875 0.668926 0.263432 0.149 Uiso 0.463(10) 1 calc R U P D 2
H15E H 0.393580 0.639062 0.202964 0.149 Uiso 0.463(10) 1 calc R U P D 2
H15F H 0.354432 0.591512 0.245952 0.149 Uiso 0.463(10) 1 calc R U P D 2
C16T C 0.5113(8) 0.6926(7) 0.2918(7) 0.097(4) Uiso 0.463(10) 1 d D . P D 2
H16D H 0.556861 0.708559 0.305273 0.146 Uiso 0.463(10) 1 calc R U P D 2
H16E H 0.495598 0.727044 0.261850 0.146 Uiso 0.463(10) 1 calc R U P D 2
H16F H 0.480913 0.697807 0.320167 0.146 Uiso 0.463(10) 1 calc R U P D 2
C10T C 1.0506(7) 0.2105(14) 0.5167(7) 0.109(6) Uiso 0.454(18) 1 d D . P A 2
C12T C 1.1498(11) 0.1826(15) 0.5795(7) 0.117(6) Uiso 0.454(18) 1 d D . P A 2
H12D H 1.198833 0.183358 0.578409 0.175 Uiso 0.454(18) 1 calc R U P A 2
H12E H 1.136858 0.220073 0.606683 0.175 Uiso 0.454(18) 1 calc R U P A 2
H12F H 1.135269 0.128607 0.588268 0.175 Uiso 0.454(18) 1 calc R U P A 2
N3T N 1.1174(6) 0.2061(9) 0.5272(5) 0.103(5) Uiso 0.454(18) 1 d D . P A 2
O4T O 1.0157(8) 0.2077(13) 0.5553(6) 0.120(5) Uiso 0.454(18) 1 d D . P A 2
C11T C 1.1712(12) 0.2058(18) 0.4901(10) 0.147(9) Uiso 0.454(18) 1 d D . P A 2
H11D H 1.215191 0.202017 0.510392 0.221 Uiso 0.454(18) 1 calc R U P A 2
H11E H 1.164971 0.159948 0.466040 0.221 Uiso 0.454(18) 1 calc R U P A 2
H11F H 1.168957 0.255278 0.469240 0.221 Uiso 0.454(18) 1 calc R U P A 2
C9T C 1.0303(17) 0.222(2) 0.4573(8) 0.159(10) Uiso 0.454(18) 1 d D . P A 2
H9T1 H 1.070706 0.221044 0.437710 0.239 Uiso 0.454(18) 1 calc R U P A 2
H9T2 H 1.000138 0.178373 0.444621 0.239 Uiso 0.454(18) 1 calc R U P A 2
H9T3 H 1.007175 0.273041 0.451667 0.239 Uiso 0.454(18) 1 calc R U P A 2
C6T C 0.3584(5) 0.0997(7) 0.3713(4) 0.079(3) Uiso 0.475(13) 1 d D . P C 2
O3T O 0.3230(5) 0.1161(6) 0.4090(3) 0.077(2) Uiso 0.475(13) 1 d D . P C 2
N2T N 0.3331(6) 0.1231(8) 0.3229(4) 0.096(4) Uiso 0.475(13) 1 d D . P C 2
C8T C 0.4231(6) 0.0598(10) 0.3915(7) 0.095(4) Uiso 0.475(13) 1 d D . P C 2
H8T1 H 0.449636 0.047648 0.361549 0.142 Uiso 0.475(13) 1 calc R U P C 2
H8T2 H 0.448804 0.095524 0.416405 0.142 Uiso 0.475(13) 1 calc R U P C 2
H8T3 H 0.413026 0.010142 0.409855 0.142 Uiso 0.475(13) 1 calc R U P C 2
C5T C 0.2648(10) 0.158(2) 0.3266(8) 0.130(4) Uiso 0.475(13) 1 d D . P C 2
H5T1 H 0.246249 0.175112 0.291164 0.194 Uiso 0.475(13) 1 calc R U P C 2
H5T2 H 0.235138 0.117620 0.340347 0.194 Uiso 0.475(13) 1 calc R U P C 2
H5T3 H 0.268016 0.203999 0.350619 0.194 Uiso 0.475(13) 1 calc R U P C 2
C7T C 0.3738(5) 0.1013(7) 0.2791(3) 0.127(3) Uiso 0.475(13) 1 d D . P C 2
H7T1 H 0.351763 0.120670 0.245347 0.191 Uiso 0.475(13) 1 calc R U P C 2
H7T2 H 0.418566 0.125609 0.285119 0.191 Uiso 0.475(13) 1 calc R U P C 2
H7T3 H 0.378384 0.043103 0.277671 0.191 Uiso 0.475(13) 1 calc R U P C 2
N5T N 0.6007(6) 0.2177(7) 0.5040(4) 0.087(3) Uiso 0.416(8) 1 d D . P F 2
C19T C 0.6387(9) 0.2920(9) 0.5110(7) 0.102(5) Uiso 0.416(8) 1 d D . P F 2
H19D H 0.663039 0.301943 0.479510 0.153 Uiso 0.416(8) 1 calc R U P F 2
H19E H 0.607596 0.336297 0.515813 0.153 Uiso 0.416(8) 1 calc R U P F 2
H19F H 0.670870 0.287760 0.542480 0.153 Uiso 0.416(8) 1 calc R U P F 2
O6T O 0.5436(8) 0.1208(9) 0.5408(7) 0.142(3) Uiso 0.416(8) 1 d D . P F 2
C17T C 0.6128(8) 0.1697(10) 0.4568(5) 0.078(4) Uiso 0.416(8) 1 d D . P F 2
H17D H 0.641194 0.199925 0.434074 0.118 Uiso 0.416(8) 1 calc R U P F 2
H17E H 0.635601 0.119938 0.468132 0.118 Uiso 0.416(8) 1 calc R U P F 2
H17F H 0.569728 0.157315 0.436933 0.118 Uiso 0.416(8) 1 calc R U P F 2
C18T C 0.5637(9) 0.1932(9) 0.5429(5) 0.092(5) Uiso 0.416(8) 1 d D . P F 2
C20T C 0.5561(12) 0.2429(13) 0.5925(7) 0.123(4) Uiso 0.416(8) 1 d D . P F 2
H20D H 0.573883 0.296656 0.587404 0.184 Uiso 0.416(8) 1 calc R U P F 2
H20E H 0.508317 0.246475 0.598839 0.184 Uiso 0.416(8) 1 calc R U P F 2
H20F H 0.581058 0.217678 0.623147 0.184 Uiso 0.416(8) 1 calc R U P F 2
O7S O 0.6520(4) 0.4219(6) 0.4593(3) 0.087(2) Uiso 0.5 1 d . . P . .
C22S C 0.8000(6) 0.4063(11) 0.5404(5) 0.080(3) Uiso 0.33 1 d D U P G 1
N8S N 0.8347(8) 0.4131(14) 0.5874(5) 0.112(4) Uiso 0.33 1 d D U P G 1
C21S C 0.8242(11) 0.4147(14) 0.4856(6) 0.095(5) Uiso 0.33 1 d D U P G 1
H21A H 0.873254 0.420417 0.488635 0.143 Uiso 0.33 1 calc R U P G 1
H21B H 0.811386 0.367098 0.464551 0.143 Uiso 0.33 1 calc R U P G 1
H21C H 0.803551 0.461991 0.468159 0.143 Uiso 0.33 1 calc R U P G 1
O8S O 0.7373(6) 0.3984(10) 0.5432(6) 0.100(3) Uiso 0.33 1 d D U P G 1
C24S C 0.7984(11) 0.4137(17) 0.6356(8) 0.112(6) Uiso 0.33 1 d D U P G 1
H24A H 0.830647 0.419013 0.666910 0.169 Uiso 0.33 1 calc R U P G 1
H24B H 0.766962 0.458762 0.634139 0.169 Uiso 0.33 1 calc R U P G 1
H24C H 0.773325 0.363641 0.637869 0.169 Uiso 0.33 1 calc R U P G 1
O9S O 0.3187(17) 0.049(2) 0.5075(13) 0.128(9) Uiso 0.2 1 d . . P H 1
C23S C 0.9062(9) 0.400(2) 0.6025(11) 0.138(7) Uiso 0.33 1 d D U P G 1
H23A H 0.915652 0.410305 0.640689 0.207 Uiso 0.33 1 calc R U P G 1
H23B H 0.917930 0.344771 0.594697 0.207 Uiso 0.33 1 calc R U P G 1
H23C H 0.932905 0.436477 0.582341 0.207 Uiso 0.33 1 calc R U P G 1
C5A C 0.6881(7) 0.1493(9) 0.8015(6) 0.082(2) Uiso 0.475(10) 1 d . . P B 2
H5A H 0.732465 0.155877 0.817853 0.099 Uiso 0.475(10) 1 calc R U P B 2
C3A C 0.6154(5) 0.1220(6) 0.7219(4) 0.0480(11) Uiso 0.475(10) 1 d . . P B 2
H3A H 0.608699 0.111547 0.684855 0.058 Uiso 0.475(10) 1 calc R U P B 2
C2A C 0.5603(5) 0.1197(6) 0.7541(4) 0.0511(12) Uiso 0.475(10) 1 d . . P B 2
C4A C 0.6789(5) 0.1396(7) 0.7451(4) 0.0569(13) Uiso 0.475(10) 1 d . . P B 2
C7A C 0.5708(7) 0.1319(9) 0.8108(5) 0.0755(18) Uiso 0.475(10) 1 d . . P B 2
H7A H 0.534104 0.127882 0.832420 0.091 Uiso 0.475(10) 1 calc R U P B 2
C6A C 0.6344(7) 0.1495(10) 0.8333(6) 0.082(2) Uiso 0.475(10) 1 d . . P B 2
H6A H 0.641538 0.161557 0.870154 0.098 Uiso 0.475(10) 1 calc R U P B 2
C2M C 0.8716(7) -0.0235(13) 0.2973(6) 0.121(6) Uani 0.525(10) 1 d . . P B 1
H2M1 H 0.850605 0.010575 0.268987 0.182 Uiso 0.525(10) 1 calc R U P B 1
H2M2 H 0.849468 -0.075841 0.295971 0.182 Uiso 0.525(10) 1 calc R U P B 1
H2M3 H 0.919475 -0.030248 0.292271 0.182 Uiso 0.525(10) 1 calc R U P B 1
C1M C 0.5128(9) 0.1027(13) 0.8589(6) 0.123(6) Uani 0.525(10) 1 d . . P B 1
H1M1 H 0.477475 0.141624 0.848476 0.184 Uiso 0.525(10) 1 calc R U P B 1
H1M2 H 0.533595 0.115917 0.894422 0.184 Uiso 0.525(10) 1 calc R U P B 1
H1M3 H 0.493148 0.049097 0.859439 0.184 Uiso 0.525(10) 1 calc R U P B 1
O10S O 0.3636(9) 0.0057(11) 0.4873(7) 0.087(4) Uiso 0.25 1 d . . P I 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 O8 1.953(3) 3_656 ?
Cu1 O4 1.958(3) . ?
Cu1 O6 1.969(3) 3_656 ?
Cu1 O1 1.971(3) . ?
Cu1 O1S 2.140(3) . ?
Cu1 Cu2 2.6394(8) . ?
Cu2 O5 1.951(3) 3_656 ?
Cu2 O2 1.952(3) . ?
Cu2 O3 1.965(3) . ?
Cu2 O7 1.967(3) 3_656 ?
Cu2 O2S 2.143(3) . ?
O4S C10S 1.256(9) . ?
O1 C1 1.221(5) . ?
O1S C2S 1.253(8) . ?
O2 C1 1.273(5) . ?
O2S H1W 0.881(10) . ?
O2S H2W 0.883(10) . ?
O3 C27 1.260(5) . ?
O4 C27 1.250(5) . ?
O5 C26 1.269(5) . ?
O6 C26 1.241(5) . ?
O7 C52 1.247(5) . ?
O8 C52 1.262(5) . ?
O9 C8 1.244(7) . ?
O10 C9 1.218(7) . ?
O11 C18 1.229(6) . ?
O12 C19 1.208(7) . ?
O13 C34 1.218(6) . ?
O14 C35 1.222(6) . ?
O15 C45 1.219(5) . ?
O16 C44 1.211(5) . ?
N1 C4A 1.262(12) . ?
N1 C9 1.367(8) . ?
N1 C8 1.369(7) . ?
N1 C4 1.600(11) . ?
N1S C2S 1.305(9) . ?
N1S C4S 1.408(10) . ?
N1S C1S 1.500(11) . ?
N2 C19 1.378(7) . ?
N2 C18 1.388(7) . ?
N2 C20 1.421(7) . ?
N3 C35 1.364(6) . ?
N3 C34 1.411(6) . ?
N3 C32 1.424(6) . ?
N4 C45 1.378(5) . ?
N4 C44 1.387(5) . ?
N4 C46 1.424(5) . ?
C1 C2 1.469(9) . ?
C1 C2A 1.546(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2 C7 1.350(14) . ?
C2 C3 1.414(10) . ?
O3S C6S 1.250(8) . ?
O5S C14S 1.246(8) . ?
N4S C14S 1.339(9) . ?
N4S C15S 1.480(9) . ?
N4S C16S 1.488(9) . ?
C10S N3S 1.339(9) . ?
C10S C12S 1.529(10) . ?
N2S C6S 1.334(9) . ?
N2S C7S 1.458(8) . ?
N2S C8S 1.465(9) . ?
C6S C5S 1.521(9) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13S C14S 1.540(8) . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C2S C3S 1.528(10) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C3 C4 1.369(13) . ?
C3 H3 0.9500 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C3M C29 1.497(9) . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4 C5 1.367(15) . ?
C4M C49 1.570(9) . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 C6 1.362(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.347(17) . ?
C6 H6 0.9500 . ?
C7 C1M 1.51(2) . ?
C8 C10 1.515(8) . ?
C9 C11 1.504(9) . ?
C10 C15 1.528(8) . ?
C10 C11 1.530(7) . ?
C10 H10 1.0000 . ?
C11 C12 1.553(8) . ?
C11 H11 1.0000 . ?
C12 C17 1.502(7) . ?
C12 C13 1.562(9) . ?
C12 H12 1.0000 . ?
C13 C19 1.522(8) . ?
C13 C14 1.530(8) . ?
C13 H13 1.0000 . ?
C14 C18 1.516(8) . ?
C14 C15 1.538(8) . ?
C14 H14 1.0000 . ?
C15 C16 1.495(6) . ?
C15 H15 1.0000 . ?
C16 C17 1.320(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C20 C25 1.390(6) . ?
C20 C21 1.394(8) . ?
C21 C22 1.364(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(8) . ?
C22 H22 0.9500 . ?
C23 C2M 1.383(18) . ?
C23 C24 1.402(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(6) . ?
C24 C26 1.497(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.494(5) . ?
C28 C33 1.374(6) . ?
C28 C29 1.415(6) . ?
C29 C30 1.400(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9500 . ?
C34 C36 1.510(7) . ?
C35 C37 1.521(7) . ?
C36 C37 1.493(7) . ?
C36 C41 1.547(7) . ?
C36 H36 1.0000 . ?
C37 C38 1.563(7) . ?
C37 H37 1.0000 . ?
C38 C43 1.492(7) . ?
C38 C39 1.551(6) . ?
C38 H38 1.0000 . ?
C39 C44 1.520(6) . ?
C39 C40 1.524(6) . ?
C39 H39 1.0000 . ?
C40 C45 1.513(6) . ?
C40 C41 1.555(6) . ?
C40 H40 1.0000 . ?
C41 C42 1.475(6) . ?
C41 H41 1.0000 . ?
C42 C43 1.325(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C46 C47 1.379(6) . ?
C46 C51 1.380(5) . ?
C47 C48 1.367(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.403(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.405(6) . ?
C50 C52 1.502(5) . ?
C51 H51 0.9500 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
N5S C19S 1.330(18) . ?
N5S C18S 1.339(17) . ?
N5S C20S 1.54(2) . ?
N3S C11S 1.475(10) . ?
N3S C9S 1.478(10) . ?
O6S C18S 1.255(17) . ?
C17S C18S 1.42(2) . ?
C17S H17A 0.9800 . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C19S H19A 0.9800 . ?
C19S H19B 0.9800 . ?
C19S H19C 0.9800 . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C9S H9S1 0.9800 . ?
C9S H9S2 0.9800 . ?
C9S H9S3 0.9800 . ?
N4T C14T 1.341(9) . ?
N4T C13T 1.470(10) . ?
N4T C16T 1.492(9) . ?
C14T O5T 1.264(8) . ?
C14T C15T 1.519(9) . ?
C13T H13D 0.9800 . ?
C13T H13E 0.9800 . ?
C13T H13F 0.9800 . ?
C15T H15D 0.9800 . ?
C15T H15E 0.9800 . ?
C15T H15F 0.9800 . ?
C16T H16D 0.9800 . ?
C16T H16E 0.9800 . ?
C16T H16F 0.9800 . ?
C10T O4T 1.243(9) . ?
C10T N3T 1.339(9) . ?
C10T C9T 1.530(10) . ?
C12T N3T 1.473(10) . ?
C12T H12D 0.9800 . ?
C12T H12E 0.9800 . ?
C12T H12F 0.9800 . ?
N3T C11T 1.480(10) . ?
C11T H11D 0.9800 . ?
C11T H11E 0.9800 . ?
C11T H11F 0.9800 . ?
C9T H9T1 0.9800 . ?
C9T H9T2 0.9800 . ?
C9T H9T3 0.9800 . ?
C6T O3T 1.261(9) . ?
C6T N2T 1.340(9) . ?
C6T C8T 1.504(9) . ?
N2T C7T 1.471(9) . ?
N2T C5T 1.491(10) . ?
C8T H8T1 0.9800 . ?
C8T H8T2 0.9800 . ?
C8T H8T3 0.9800 . ?
C5T H5T1 0.9800 . ?
C5T H5T2 0.9800 . ?
C5T H5T3 0.9800 . ?
C7T H7T1 0.9800 . ?
C7T H7T2 0.9800 . ?
C7T H7T3 0.9800 . ?
N5T C18T 1.341(9) . ?
N5T C19T 1.460(9) . ?
N5T C17T 1.473(9) . ?
C19T H19D 0.9800 . ?
C19T H19E 0.9800 . ?
C19T H19F 0.9800 . ?
O6T C18T 1.277(9) . ?
C17T H17D 0.9800 . ?
C17T H17E 0.9800 . ?
C17T H17F 0.9800 . ?
C18T C20T 1.520(9) . ?
C20T H20D 0.9800 . ?
C20T H20E 0.9800 . ?
C20T H20F 0.9800 . ?
C22S O8S 1.264(9) . ?
C22S N8S 1.326(9) . ?
C22S C21S 1.507(10) . ?
N8S C23S 1.460(10) . ?
N8S C24S 1.464(10) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C5A C6A 1.39(2) . ?
C5A C4A 1.428(17) . ?
C5A H5A 0.9500 . ?
C3A C4A 1.380(14) . ?
C3A C2A 1.420(12) . ?
C3A H3A 0.9500 . ?
C2A C7A 1.443(16) . ?
C7A C6A 1.377(19) . ?
C7A H7A 0.9500 . ?
C6A H6A 0.9500 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 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
O8 Cu1 O4 170.34(13) 3_656 . ?
O8 Cu1 O6 90.36(16) 3_656 3_656 ?
O4 Cu1 O6 88.72(17) . 3_656 ?
O8 Cu1 O1 87.90(17) 3_656 . ?
O4 Cu1 O1 90.68(18) . . ?
O6 Cu1 O1 166.02(13) 3_656 . ?
O8 Cu1 O1S 97.38(13) 3_656 . ?
O4 Cu1 O1S 92.23(13) . . ?
O6 Cu1 O1S 101.16(13) 3_656 . ?
O1 Cu1 O1S 92.82(13) . . ?
O8 Cu1 Cu2 85.38(9) 3_656 . ?
O4 Cu1 Cu2 84.96(9) . . ?
O6 Cu1 Cu2 83.81(9) 3_656 . ?
O1 Cu1 Cu2 82.22(10) . . ?
O1S Cu1 Cu2 174.26(9) . . ?
O5 Cu2 O2 169.65(13) 3_656 . ?
O5 Cu2 O3 88.25(16) 3_656 . ?
O2 Cu2 O3 90.63(16) . . ?
O5 Cu2 O7 90.82(17) 3_656 3_656 ?
O2 Cu2 O7 87.64(17) . 3_656 ?
O3 Cu2 O7 165.23(13) . 3_656 ?
O5 Cu2 O2S 94.09(13) 3_656 . ?
O2 Cu2 O2S 96.26(14) . . ?
O3 Cu2 O2S 96.26(14) . . ?
O7 Cu2 O2S 98.50(14) 3_656 . ?
O5 Cu2 Cu1 84.16(9) 3_656 . ?
O2 Cu2 Cu1 85.49(9) . . ?
O3 Cu2 Cu1 82.74(9) . . ?
O7 Cu2 Cu1 82.50(9) 3_656 . ?
O2S Cu2 Cu1 178.00(10) . . ?
C1 O1 Cu1 124.9(3) . . ?
C2S O1S Cu1 124.6(4) . . ?
C1 O2 Cu2 121.0(3) . . ?
Cu2 O2S H1W 116(4) . . ?
Cu2 O2S H2W 135(4) . . ?
H1W O2S H2W 97(2) . . ?
C27 O3 Cu2 124.8(3) . . ?
C27 O4 Cu1 122.8(3) . . ?
C26 O5 Cu2 123.2(3) . 3_656 ?
C26 O6 Cu1 123.2(3) . 3_656 ?
C52 O7 Cu2 124.8(3) . 3_656 ?
C52 O8 Cu1 121.9(3) . 3_656 ?
C4A N1 C9 118.6(7) . . ?
C4A N1 C8 128.1(7) . . ?
C9 N1 C8 113.3(5) . . ?
C9 N1 C4 128.3(5) . . ?
C8 N1 C4 118.3(5) . . ?
C2S N1S C4S 127.1(7) . . ?
C2S N1S C1S 115.3(6) . . ?
C4S N1S C1S 117.6(7) . . ?
C19 N2 C18 112.9(5) . . ?
C19 N2 C20 125.0(4) . . ?
C18 N2 C20 122.0(4) . . ?
C35 N3 C34 112.6(4) . . ?
C35 N3 C32 125.1(4) . . ?
C34 N3 C32 122.3(4) . . ?
C45 N4 C44 113.1(3) . . ?
C45 N4 C46 123.5(3) . . ?
C44 N4 C46 123.4(3) . . ?
O1 C1 O2 125.8(4) . . ?
O1 C1 C2 112.1(5) . . ?
O2 C1 C2 121.9(5) . . ?
O1 C1 C2A 124.0(5) . . ?
O2 C1 C2A 110.0(5) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C7 C2 C3 118.2(8) . . ?
C7 C2 C1 129.0(8) . . ?
C3 C2 C1 112.7(7) . . ?
C14S N4S C15S 116.6(10) . . ?
C14S N4S C16S 122.8(10) . . ?
C15S N4S C16S 119.9(11) . . ?
O4S C10S N3S 128.8(16) . . ?
O4S C10S C12S 118.1(16) . . ?
N3S C10S C12S 111.4(15) . . ?
C6S N2S C7S 129.4(10) . . ?
C6S N2S C8S 120.4(10) . . ?
C7S N2S C8S 110.2(9) . . ?
O3S C6S N2S 132.8(11) . . ?
O3S C6S C5S 122.8(12) . . ?
N2S C6S C5S 104.3(11) . . ?
C10S C12S H12A 109.5 . . ?
C10S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C10S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C14S C13S H13A 109.5 . . ?
C14S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
C14S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
O5S C14S N4S 121.3(8) . . ?
O5S C14S C13S 126.6(8) . . ?
N4S C14S C13S 112.1(8) . . ?
N4S C16S H16A 109.5 . . ?
N4S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
N4S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
O1S C2S N1S 124.7(7) . . ?
O1S C2S C3S 120.7(6) . . ?
N1S C2S C3S 114.6(7) . . ?
C6S C5S H5S1 109.5 . . ?
C6S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C6S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N2S C8S H8S1 109.5 . . ?
N2S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
N2S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N2S C7S H7S1 109.5 . . ?
N2S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
N2S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C29 C3M H3MA 109.5 . . ?
C29 C3M H3MB 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
C29 C3M H3MC 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 N1 122.1(8) . . ?
C3 C4 N1 118.2(7) . . ?
C49 C4M H4MA 109.5 . . ?
C49 C4M H4MB 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
C49 C4M H4MC 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C6 C5 C4 119.2(12) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 121.6(12) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 120.9(11) . . ?
C6 C7 C1M 114.3(11) . . ?
C2 C7 C1M 124.3(11) . . ?
O9 C8 N1 123.3(6) . . ?
O9 C8 C10 127.0(5) . . ?
N1 C8 C10 109.6(5) . . ?
O10 C9 N1 121.8(7) . . ?
O10 C9 C11 130.0(7) . . ?
N1 C9 C11 108.0(5) . . ?
C8 C10 C15 113.2(4) . . ?
C8 C10 C11 102.9(4) . . ?
C15 C10 C11 111.0(4) . . ?
C8 C10 H10 109.8 . . ?
C15 C10 H10 109.8 . . ?
C11 C10 H10 109.8 . . ?
C9 C11 C10 106.1(5) . . ?
C9 C11 C12 110.9(4) . . ?
C10 C11 C12 109.1(4) . . ?
C9 C11 H11 110.2 . . ?
C10 C11 H11 110.2 . . ?
C12 C11 H11 110.2 . . ?
C17 C12 C11 108.1(5) . . ?
C17 C12 C13 107.0(4) . . ?
C11 C12 C13 105.3(4) . . ?
C17 C12 H12 112.0 . . ?
C11 C12 H12 112.0 . . ?
C13 C12 H12 112.0 . . ?
C19 C13 C14 104.5(5) . . ?
C19 C13 C12 109.7(5) . . ?
C14 C13 C12 110.5(4) . . ?
C19 C13 H13 110.7 . . ?
C14 C13 H13 110.7 . . ?
C12 C13 H13 110.7 . . ?
C18 C14 C13 105.0(4) . . ?
C18 C14 C15 111.5(4) . . ?
C13 C14 C15 109.3(4) . . ?
C18 C14 H14 110.3 . . ?
C13 C14 H14 110.3 . . ?
C15 C14 H14 110.3 . . ?
C16 C15 C10 108.7(4) . . ?
C16 C15 C14 108.1(4) . . ?
C10 C15 C14 105.7(4) . . ?
C16 C15 H15 111.4 . . ?
C10 C15 H15 111.4 . . ?
C14 C15 H15 111.4 . . ?
C17 C16 C15 114.9(4) . . ?
C17 C16 H16 122.6 . . ?
C15 C16 H16 122.6 . . ?
C16 C17 C12 115.1(4) . . ?
C16 C17 H17 122.5 . . ?
C12 C17 H17 122.5 . . ?
O11 C18 N2 125.0(6) . . ?
O11 C18 C14 126.4(5) . . ?
N2 C18 C14 108.6(4) . . ?
O12 C19 N2 123.0(6) . . ?
O12 C19 C13 128.1(6) . . ?
N2 C19 C13 108.9(5) . . ?
C25 C20 C21 120.6(5) . . ?
C25 C20 N2 118.8(4) . . ?
C21 C20 N2 120.5(4) . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 122.1(5) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C2M C23 C22 112.9(8) . . ?
C2M C23 C24 127.9(8) . . ?
C22 C23 C24 118.4(5) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 C26 118.3(3) . . ?
C23 C24 C26 121.4(4) . . ?
C20 C25 C24 119.4(4) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
O6 C26 O5 125.4(4) . . ?
O6 C26 C24 118.4(3) . . ?
O5 C26 C24 116.1(3) . . ?
O4 C27 O3 124.5(4) . . ?
O4 C27 C28 118.9(4) . . ?
O3 C27 C28 116.6(4) . . ?
C33 C28 C29 119.9(4) . . ?
C33 C28 C27 118.4(3) . . ?
C29 C28 C27 121.7(4) . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 C3M 114.3(5) . . ?
C28 C29 C3M 127.7(5) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.1 . . ?
C31 C30 C29 121.7(4) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 N3 121.0(4) . . ?
C33 C32 N3 118.3(4) . . ?
C28 C33 C32 120.6(4) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
O13 C34 N3 124.8(4) . . ?
O13 C34 C36 127.6(4) . . ?
N3 C34 C36 107.5(4) . . ?
O14 C35 N3 123.0(5) . . ?
O14 C35 C37 128.3(5) . . ?
N3 C35 C37 108.7(4) . . ?
C37 C36 C34 105.9(4) . . ?
C37 C36 C41 110.1(4) . . ?
C34 C36 C41 109.7(4) . . ?
C37 C36 H36 110.3 . . ?
C34 C36 H36 110.3 . . ?
C41 C36 H36 110.3 . . ?
C36 C37 C35 105.2(4) . . ?
C36 C37 C38 110.5(4) . . ?
C35 C37 C38 109.4(4) . . ?
C36 C37 H37 110.5 . . ?
C35 C37 H37 110.5 . . ?
C38 C37 H37 110.5 . . ?
C43 C38 C39 108.2(3) . . ?
C43 C38 C37 107.8(3) . . ?
C39 C38 C37 104.2(4) . . ?
C43 C38 H38 112.1 . . ?
C39 C38 H38 112.1 . . ?
C37 C38 H38 112.1 . . ?
C44 C39 C40 104.9(3) . . ?
C44 C39 C38 111.1(4) . . ?
C40 C39 C38 110.1(3) . . ?
C44 C39 H39 110.2 . . ?
C40 C39 H39 110.2 . . ?
C38 C39 H39 110.2 . . ?
C45 C40 C39 105.0(3) . . ?
C45 C40 C41 110.4(4) . . ?
C39 C40 C41 109.4(3) . . ?
C45 C40 H40 110.6 . . ?
C39 C40 H40 110.6 . . ?
C41 C40 H40 110.6 . . ?
C42 C41 C36 108.2(3) . . ?
C42 C41 C40 108.9(3) . . ?
C36 C41 C40 105.3(4) . . ?
C42 C41 H41 111.4 . . ?
C36 C41 H41 111.4 . . ?
C40 C41 H41 111.4 . . ?
C43 C42 C41 114.8(4) . . ?
C43 C42 H42 122.6 . . ?
C41 C42 H42 122.6 . . ?
C42 C43 C38 115.0(4) . . ?
C42 C43 H43 122.5 . . ?
C38 C43 H43 122.5 . . ?
O16 C44 N4 124.5(4) . . ?
O16 C44 C39 127.5(4) . . ?
N4 C44 C39 108.0(3) . . ?
O15 C45 N4 124.5(4) . . ?
O15 C45 C40 126.9(4) . . ?
N4 C45 C40 108.6(3) . . ?
C47 C46 C51 121.1(4) . . ?
C47 C46 N4 119.5(4) . . ?
C51 C46 N4 119.4(3) . . ?
C48 C47 C46 119.5(4) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 122.0(4) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 H48 119.0 . . ?
C50 C49 C48 117.6(4) . . ?
C50 C49 C4M 126.1(5) . . ?
C48 C49 C4M 116.0(5) . . ?
C50 C49 H49 121.1 . . ?
C48 C49 H49 121.3 . . ?
C49 C50 C51 120.5(4) . . ?
C49 C50 C52 122.6(4) . . ?
C51 C50 C52 116.8(4) . . ?
C46 C51 C50 119.2(4) . . ?
C46 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
O7 C52 O8 125.0(4) . . ?
O7 C52 C50 117.6(3) . . ?
O8 C52 C50 117.4(3) . . ?
N4S C15S H15A 109.5 . . ?
N4S C15S H15B 109.5 . . ?
H15A C15S H15B 109.5 . . ?
N4S C15S H15C 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C19S N5S C18S 139.7(13) . . ?
C19S N5S C20S 110.5(12) . . ?
C18S N5S C20S 109.7(13) . . ?
C10S N3S C11S 116.9(19) . . ?
C10S N3S C9S 101.5(17) . . ?
C11S N3S C9S 142(2) . . ?
C18S C17S H17A 109.5 . . ?
C18S C17S H17B 109.5 . . ?
H17A C17S H17B 109.5 . . ?
C18S C17S H17C 109.5 . . ?
H17A C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
O6S C18S N5S 123.2(13) . . ?
O6S C18S C17S 132.0(16) . . ?
N5S C18S C17S 104.8(15) . . ?
N5S C19S H19A 109.5 . . ?
N5S C19S H19B 109.5 . . ?
H19A C19S H19B 109.5 . . ?
N5S C19S H19C 109.5 . . ?
H19A C19S H19C 109.5 . . ?
H19B C19S H19C 109.5 . . ?
N5S C20S H20A 109.5 . . ?
N5S C20S H20B 109.5 . . ?
H20A C20S H20B 109.5 . . ?
N5S C20S H20C 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
N3S C11S H11A 109.5 . . ?
N3S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N3S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N3S C9S H9S1 109.5 . . ?
N3S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
N3S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?
C14T N4T C13T 107.9(14) . . ?
C14T N4T C16T 122.9(10) . . ?
C13T N4T C16T 115.5(15) . . ?
O5T C14T N4T 122.9(9) . . ?
O5T C14T C15T 115.3(11) . . ?
N4T C14T C15T 115.5(11) . . ?
N4T C13T H13D 109.5 . . ?
N4T C13T H13E 109.5 . . ?
H13D C13T H13E 109.5 . . ?
N4T C13T H13F 109.5 . . ?
H13D C13T H13F 109.5 . . ?
H13E C13T H13F 109.5 . . ?
C14T C15T H15D 109.5 . . ?
C14T C15T H15E 109.5 . . ?
H15D C15T H15E 109.5 . . ?
C14T C15T H15F 109.5 . . ?
H15D C15T H15F 109.5 . . ?
H15E C15T H15F 109.5 . . ?
N4T C16T H16D 109.5 . . ?
N4T C16T H16E 109.5 . . ?
H16D C16T H16E 109.5 . . ?
N4T C16T H16F 109.5 . . ?
H16D C16T H16F 109.5 . . ?
H16E C16T H16F 109.5 . . ?
O4T C10T N3T 117.2(17) . . ?
O4T C10T C9T 130.7(18) . . ?
N3T C10T C9T 112.0(17) . . ?
N3T C12T H12D 109.5 . . ?
N3T C12T H12E 109.5 . . ?
H12D C12T H12E 109.5 . . ?
N3T C12T H12F 109.5 . . ?
H12D C12T H12F 109.5 . . ?
H12E C12T H12F 109.5 . . ?
C10T N3T C12T 123.0(16) . . ?
C10T N3T C11T 129.6(16) . . ?
C12T N3T C11T 106.2(17) . . ?
N3T C11T H11D 109.5 . . ?
N3T C11T H11E 109.5 . . ?
H11D C11T H11E 109.5 . . ?
N3T C11T H11F 109.5 . . ?
H11D C11T H11F 109.5 . . ?
H11E C11T H11F 109.5 . . ?
C10T C9T H9T1 109.5 . . ?
C10T C9T H9T2 109.5 . . ?
H9T1 C9T H9T2 109.5 . . ?
C10T C9T H9T3 109.5 . . ?
H9T1 C9T H9T3 109.5 . . ?
H9T2 C9T H9T3 109.5 . . ?
O3T C6T N2T 115.7(9) . . ?
O3T C6T C8T 111.0(10) . . ?
N2T C6T C8T 133.3(11) . . ?
C6T N2T C7T 114.9(9) . . ?
C6T N2T C5T 109.5(10) . . ?
C7T N2T C5T 135.2(12) . . ?
C6T C8T H8T1 109.5 . . ?
C6T C8T H8T2 109.5 . . ?
H8T1 C8T H8T2 109.5 . . ?
C6T C8T H8T3 109.5 . . ?
H8T1 C8T H8T3 109.5 . . ?
H8T2 C8T H8T3 109.5 . . ?
N2T C5T H5T1 109.5 . . ?
N2T C5T H5T2 109.5 . . ?
H5T1 C5T H5T2 109.5 . . ?
N2T C5T H5T3 109.5 . . ?
H5T1 C5T H5T3 109.5 . . ?
H5T2 C5T H5T3 109.5 . . ?
N2T C7T H7T1 109.5 . . ?
N2T C7T H7T2 109.5 . . ?
H7T1 C7T H7T2 109.5 . . ?
N2T C7T H7T3 109.5 . . ?
H7T1 C7T H7T3 109.5 . . ?
H7T2 C7T H7T3 109.5 . . ?
C18T N5T C19T 118.9(12) . . ?
C18T N5T C17T 124.2(11) . . ?
C19T N5T C17T 116.4(12) . . ?
N5T C19T H19D 109.5 . . ?
N5T C19T H19E 109.5 . . ?
H19D C19T H19E 109.5 . . ?
N5T C19T H19F 109.5 . . ?
H19D C19T H19F 109.5 . . ?
H19E C19T H19F 109.5 . . ?
N5T C17T H17D 109.5 . . ?
N5T C17T H17E 109.5 . . ?
H17D C17T H17E 109.5 . . ?
N5T C17T H17F 109.5 . . ?
H17D C17T H17F 109.5 . . ?
H17E C17T H17F 109.5 . . ?
O6T C18T N5T 116.7(12) . . ?
O6T C18T C20T 120.2(12) . . ?
N5T C18T C20T 122.2(14) . . ?
C18T C20T H20D 109.5 . . ?
C18T C20T H20E 109.5 . . ?
H20D C20T H20E 109.5 . . ?
C18T C20T H20F 109.5 . . ?
H20D C20T H20F 109.5 . . ?
H20E C20T H20F 109.5 . . ?
O8S C22S N8S 113.8(14) . . ?
O8S C22S C21S 117.0(14) . . ?
N8S C22S C21S 128.9(14) . . ?
C22S N8S C23S 130.1(17) . . ?
C22S N8S C24S 119.0(16) . . ?
C23S N8S C24S 108.9(12) . . ?
C22S C21S H21A 109.5 . . ?
C22S C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
C22S C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
N8S C24S H24A 109.5 . . ?
N8S C24S H24B 109.5 . . ?
H24A C24S H24B 109.5 . . ?
N8S C24S H24C 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
N8S C23S H23A 109.5 . . ?
N8S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
N8S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
C6A C5A C4A 122.3(13) . . ?
C6A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?
C4A C3A C2A 119.4(8) . . ?
C4A C3A H3A 120.3 . . ?
C2A C3A H3A 120.3 . . ?
C3A C2A C7A 120.5(9) . . ?
C3A C2A C1 125.2(8) . . ?
C7A C2A C1 114.0(8) . . ?
N1 C4A C3A 121.9(8) . . ?
N1 C4A C5A 118.6(10) . . ?
C3A C4A C5A 118.8(10) . . ?
C6A C7A C2A 119.3(12) . . ?
C6A C7A H7A 120.3 . . ?
C2A C7A H7A 120.3 . . ?
C7A C6A C5A 119.3(13) . . ?
C7A C6A H6A 120.4 . . ?
C5A C6A H6A 120.4 . . ?
C23 C2M H2M1 109.5 . . ?
C23 C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
C23 C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C7 C1M H1M1 109.5 . . ?
C7 C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
C7 C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 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 O1 C1 O2 10.5(7) . . . . ?
Cu1 O1 C1 C2 -163.3(5) . . . . ?
Cu1 O1 C1 C2A -174.3(5) . . . . ?
Cu2 O2 C1 O1 -6.9(7) . . . . ?
Cu2 O2 C1 C2 166.3(5) . . . . ?
Cu2 O2 C1 C2A 177.4(4) . . . . ?
O1 C1 C2 C7 13.9(12) . . . . ?
O2 C1 C2 C7 -160.2(9) . . . . ?
O1 C1 C2 C3 -169.9(6) . . . . ?
O2 C1 C2 C3 16.0(10) . . . . ?
C7S N2S C6S O3S 177.9(15) . . . . ?
C8S N2S C6S O3S 1(3) . . . . ?
C7S N2S C6S C5S -5(2) . . . . ?
C8S N2S C6S C5S 178.7(18) . . . . ?
C15S N4S C14S O5S -5.5(18) . . . . ?
C16S N4S C14S O5S -175.7(12) . . . . ?
C15S N4S C14S C13S 174.0(11) . . . . ?
C16S N4S C14S C13S 3.8(17) . . . . ?
Cu1 O1S C2S N1S -108.6(8) . . . . ?
Cu1 O1S C2S C3S 68.7(8) . . . . ?
C4S N1S C2S O1S -169.9(10) . . . . ?
C1S N1S C2S O1S 8.1(13) . . . . ?
C4S N1S C2S C3S 12.6(15) . . . . ?
C1S N1S C2S C3S -169.4(8) . . . . ?
C7 C2 C3 C4 -2.2(14) . . . . ?
C1 C2 C3 C4 -178.8(8) . . . . ?
C2 C3 C4 C5 4.5(15) . . . . ?
C2 C3 C4 N1 -179.7(7) . . . . ?
C9 N1 C4 C5 -109.9(10) . . . . ?
C8 N1 C4 C5 66.9(11) . . . . ?
C9 N1 C4 C3 74.4(10) . . . . ?
C8 N1 C4 C3 -108.8(8) . . . . ?
C3 C4 C5 C6 -6.8(18) . . . . ?
N1 C4 C5 C6 177.5(10) . . . . ?
C4 C5 C6 C7 7(2) . . . . ?
C5 C6 C7 C2 -5(2) . . . . ?
C5 C6 C7 C1M -177.2(14) . . . . ?
C3 C2 C7 C6 2.4(17) . . . . ?
C1 C2 C7 C6 178.3(10) . . . . ?
C3 C2 C7 C1M 173.9(13) . . . . ?
C1 C2 C7 C1M -10(2) . . . . ?
C4A N1 C8 O9 -1.8(10) . . . . ?
C9 N1 C8 O9 178.1(6) . . . . ?
C4 N1 C8 O9 0.8(8) . . . . ?
C4A N1 C8 C10 -179.5(7) . . . . ?
C9 N1 C8 C10 0.5(6) . . . . ?
C4 N1 C8 C10 -176.8(5) . . . . ?
C4A N1 C9 O10 -5.6(9) . . . . ?
C8 N1 C9 O10 174.4(5) . . . . ?
C4 N1 C9 O10 -8.6(9) . . . . ?
C4A N1 C9 C11 178.7(6) . . . . ?
C8 N1 C9 C11 -1.2(6) . . . . ?
C4 N1 C9 C11 175.7(5) . . . . ?
O9 C8 C10 C15 63.0(7) . . . . ?
N1 C8 C10 C15 -119.4(4) . . . . ?
O9 C8 C10 C11 -177.1(6) . . . . ?
N1 C8 C10 C11 0.5(5) . . . . ?
O10 C9 C11 C10 -173.7(6) . . . . ?
N1 C9 C11 C10 1.5(5) . . . . ?
O10 C9 C11 C12 -55.4(8) . . . . ?
N1 C9 C11 C12 119.8(4) . . . . ?
C8 C10 C11 C9 -1.1(5) . . . . ?
C15 C10 C11 C9 120.2(4) . . . . ?
C8 C10 C11 C12 -120.6(5) . . . . ?
C15 C10 C11 C12 0.7(6) . . . . ?
C9 C11 C12 C17 -63.5(6) . . . . ?
C10 C11 C12 C17 53.0(6) . . . . ?
C9 C11 C12 C13 -177.6(4) . . . . ?
C10 C11 C12 C13 -61.1(5) . . . . ?
C17 C12 C13 C19 60.1(5) . . . . ?
C11 C12 C13 C19 174.9(4) . . . . ?
C17 C12 C13 C14 -54.6(5) . . . . ?
C11 C12 C13 C14 60.3(5) . . . . ?
C19 C13 C14 C18 3.3(5) . . . . ?
C12 C13 C14 C18 121.2(4) . . . . ?
C19 C13 C14 C15 -116.5(5) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C8 C10 C15 C16 61.2(5) . . . . ?
C11 C10 C15 C16 -53.9(5) . . . . ?
C8 C10 C15 C14 177.0(4) . . . . ?
C11 C10 C15 C14 61.9(4) . . . . ?
C18 C14 C15 C16 -62.0(5) . . . . ?
C13 C14 C15 C16 53.7(5) . . . . ?
C18 C14 C15 C10 -178.2(4) . . . . ?
C13 C14 C15 C10 -62.5(4) . . . . ?
C10 C15 C16 C17 55.1(7) . . . . ?
C14 C15 C16 C17 -59.2(7) . . . . ?
C15 C16 C17 C12 2.0(8) . . . . ?
C11 C12 C17 C16 -57.7(7) . . . . ?
C13 C12 C17 C16 55.2(7) . . . . ?
C19 N2 C18 O11 177.2(5) . . . . ?
C20 N2 C18 O11 1.4(7) . . . . ?
C19 N2 C18 C14 0.0(6) . . . . ?
C20 N2 C18 C14 -175.7(4) . . . . ?
C13 C14 C18 O11 -179.3(5) . . . . ?
C15 C14 C18 O11 -61.0(6) . . . . ?
C13 C14 C18 N2 -2.2(5) . . . . ?
C15 C14 C18 N2 116.1(4) . . . . ?
C18 N2 C19 O12 -176.7(6) . . . . ?
C20 N2 C19 O12 -1.1(10) . . . . ?
C18 N2 C19 C13 2.3(7) . . . . ?
C20 N2 C19 C13 177.8(4) . . . . ?
C14 C13 C19 O12 175.4(7) . . . . ?
C12 C13 C19 O12 56.9(9) . . . . ?
C14 C13 C19 N2 -3.5(6) . . . . ?
C12 C13 C19 N2 -121.9(5) . . . . ?
C19 N2 C20 C25 -74.2(7) . . . . ?
C18 N2 C20 C25 101.0(5) . . . . ?
C19 N2 C20 C21 105.9(6) . . . . ?
C18 N2 C20 C21 -78.9(7) . . . . ?
C25 C20 C21 C22 -0.1(9) . . . . ?
N2 C20 C21 C22 179.8(6) . . . . ?
C20 C21 C22 C23 0.6(11) . . . . ?
C21 C22 C23 C2M -172.1(11) . . . . ?
C21 C22 C23 C24 -1.0(11) . . . . ?
C2M C23 C24 C25 170.6(11) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C2M C23 C24 C26 -7.2(13) . . . . ?
C22 C23 C24 C26 -176.7(5) . . . . ?
C21 C20 C25 C24 0.2(7) . . . . ?
N2 C20 C25 C24 -179.8(4) . . . . ?
C23 C24 C25 C20 -0.7(7) . . . . ?
C26 C24 C25 C20 177.2(4) . . . . ?
Cu1 O6 C26 O5 -4.8(6) 3_656 . . . ?
Cu1 O6 C26 C24 171.6(3) 3_656 . . . ?
Cu2 O5 C26 O6 0.9(6) 3_656 . . . ?
Cu2 O5 C26 C24 -175.6(3) 3_656 . . . ?
C25 C24 C26 O6 172.8(4) . . . . ?
C23 C24 C26 O6 -9.4(6) . . . . ?
C25 C24 C26 O5 -10.4(6) . . . . ?
C23 C24 C26 O5 167.4(5) . . . . ?
Cu1 O4 C27 O3 0.6(7) . . . . ?
Cu1 O4 C27 C28 179.6(3) . . . . ?
Cu2 O3 C27 O4 2.9(7) . . . . ?
Cu2 O3 C27 C28 -176.1(3) . . . . ?
O4 C27 C28 C33 177.5(4) . . . . ?
O3 C27 C28 C33 -3.5(6) . . . . ?
O4 C27 C28 C29 -1.4(6) . . . . ?
O3 C27 C28 C29 177.7(4) . . . . ?
C33 C28 C29 C30 0.9(7) . . . . ?
C27 C28 C29 C30 179.7(5) . . . . ?
C33 C28 C29 C3M -177.4(7) . . . . ?
C27 C28 C29 C3M 1.4(9) . . . . ?
C28 C29 C30 C31 -1.2(9) . . . . ?
C3M C29 C30 C31 177.3(7) . . . . ?
C29 C30 C31 C32 1.0(9) . . . . ?
C30 C31 C32 C33 -0.5(8) . . . . ?
C30 C31 C32 N3 -177.1(5) . . . . ?
C35 N3 C32 C31 -76.6(6) . . . . ?
C34 N3 C32 C31 105.2(5) . . . . ?
C35 N3 C32 C33 106.7(5) . . . . ?
C34 N3 C32 C33 -71.5(6) . . . . ?
C29 C28 C33 C32 -0.3(6) . . . . ?
C27 C28 C33 C32 -179.2(4) . . . . ?
C31 C32 C33 C28 0.2(7) . . . . ?
N3 C32 C33 C28 176.9(4) . . . . ?
C35 N3 C34 O13 -176.4(5) . . . . ?
C32 N3 C34 O13 2.0(7) . . . . ?
C35 N3 C34 C36 0.8(5) . . . . ?
C32 N3 C34 C36 179.2(4) . . . . ?
C34 N3 C35 O14 179.3(5) . . . . ?
C32 N3 C35 O14 0.9(8) . . . . ?
C34 N3 C35 C37 0.2(5) . . . . ?
C32 N3 C35 C37 -178.1(4) . . . . ?
O13 C34 C36 C37 175.7(5) . . . . ?
N3 C34 C36 C37 -1.5(5) . . . . ?
O13 C34 C36 C41 56.8(6) . . . . ?
N3 C34 C36 C41 -120.4(4) . . . . ?
C34 C36 C37 C35 1.6(5) . . . . ?
C41 C36 C37 C35 120.2(4) . . . . ?
C34 C36 C37 C38 -116.4(4) . . . . ?
C41 C36 C37 C38 2.2(5) . . . . ?
O14 C35 C37 C36 179.8(5) . . . . ?
N3 C35 C37 C36 -1.2(5) . . . . ?
O14 C35 C37 C38 -61.4(7) . . . . ?
N3 C35 C37 C38 117.6(4) . . . . ?
C36 C37 C38 C43 51.6(5) . . . . ?
C35 C37 C38 C43 -63.8(4) . . . . ?
C36 C37 C38 C39 -63.2(5) . . . . ?
C35 C37 C38 C39 -178.6(3) . . . . ?
C43 C38 C39 C44 61.8(4) . . . . ?
C37 C38 C39 C44 176.3(3) . . . . ?
C43 C38 C39 C40 -54.0(5) . . . . ?
C37 C38 C39 C40 60.6(4) . . . . ?
C44 C39 C40 C45 0.0(5) . . . . ?
C38 C39 C40 C45 119.6(4) . . . . ?
C44 C39 C40 C41 -118.5(4) . . . . ?
C38 C39 C40 C41 1.1(5) . . . . ?
C37 C36 C41 C42 -55.7(5) . . . . ?
C34 C36 C41 C42 60.6(5) . . . . ?
C37 C36 C41 C40 60.7(4) . . . . ?
C34 C36 C41 C40 176.9(3) . . . . ?
C45 C40 C41 C42 -61.7(4) . . . . ?
C39 C40 C41 C42 53.4(5) . . . . ?
C45 C40 C41 C36 -177.6(3) . . . . ?
C39 C40 C41 C36 -62.5(4) . . . . ?
C36 C41 C42 C43 56.6(5) . . . . ?
C40 C41 C42 C43 -57.4(5) . . . . ?
C41 C42 C43 C38 0.9(6) . . . . ?
C39 C38 C43 C42 56.0(5) . . . . ?
C37 C38 C43 C42 -56.2(5) . . . . ?
C45 N4 C44 O16 -174.3(4) . . . . ?
C46 N4 C44 O16 3.1(7) . . . . ?
C45 N4 C44 C39 6.9(5) . . . . ?
C46 N4 C44 C39 -175.7(3) . . . . ?
C40 C39 C44 O16 177.3(5) . . . . ?
C38 C39 C44 O16 58.4(6) . . . . ?
C40 C39 C44 N4 -3.9(5) . . . . ?
C38 C39 C44 N4 -122.9(4) . . . . ?
C44 N4 C45 O15 171.2(5) . . . . ?
C46 N4 C45 O15 -6.2(7) . . . . ?
C44 N4 C45 C40 -6.9(5) . . . . ?
C46 N4 C45 C40 175.7(4) . . . . ?
C39 C40 C45 O15 -174.1(5) . . . . ?
C41 C40 C45 O15 -56.3(6) . . . . ?
C39 C40 C45 N4 3.9(5) . . . . ?
C41 C40 C45 N4 121.7(4) . . . . ?
C45 N4 C46 C47 -114.4(5) . . . . ?
C44 N4 C46 C47 68.4(5) . . . . ?
C45 N4 C46 C51 66.7(5) . . . . ?
C44 N4 C46 C51 -110.5(4) . . . . ?
C51 C46 C47 C48 0.7(7) . . . . ?
N4 C46 C47 C48 -178.2(5) . . . . ?
C46 C47 C48 C49 -0.3(8) . . . . ?
C47 C48 C49 C50 -1.7(8) . . . . ?
C47 C48 C49 C4M 173.1(6) . . . . ?
C48 C49 C50 C51 3.4(7) . . . . ?
C4M C49 C50 C51 -170.8(6) . . . . ?
C48 C49 C50 C52 179.3(4) . . . . ?
C4M C49 C50 C52 5.1(8) . . . . ?
C47 C46 C51 C50 1.0(6) . . . . ?
N4 C46 C51 C50 179.9(3) . . . . ?
C49 C50 C51 C46 -3.1(6) . . . . ?
C52 C50 C51 C46 -179.2(3) . . . . ?
Cu2 O7 C52 O8 -7.1(7) 3_656 . . . ?
Cu2 O7 C52 C50 171.2(3) 3_656 . . . ?
Cu1 O8 C52 O7 4.1(6) 3_656 . . . ?
Cu1 O8 C52 C50 -174.2(3) 3_656 . . . ?
C49 C50 C52 O7 -168.6(4) . . . . ?
C51 C50 C52 O7 7.5(5) . . . . ?
C49 C50 C52 O8 9.9(6) . . . . ?
C51 C50 C52 O8 -174.1(4) . . . . ?
O4S C10S N3S C11S -161(2) . . . . ?
C12S C10S N3S C11S 4(3) . . . . ?
O4S C10S N3S C9S 19(3) . . . . ?
C12S C10S N3S C9S -176(2) . . . . ?
C19S N5S C18S O6S -178.4(17) . . . . ?
C20S N5S C18S O6S 4.8(19) . . . . ?
C19S N5S C18S C17S 0(2) . . . . ?
C20S N5S C18S C17S -177.1(13) . . . . ?
C13T N4T C14T O5T -60(2) . . . . ?
C16T N4T C14T O5T 161.4(13) . . . . ?
C13T N4T C14T C15T 148.8(17) . . . . ?
C16T N4T C14T C15T 10.5(18) . . . . ?
O4T C10T N3T C12T 12(3) . . . . ?
C9T C10T N3T C12T -170(2) . . . . ?
O4T C10T N3T C11T 178(2) . . . . ?
C9T C10T N3T C11T -4(3) . . . . ?
O3T C6T N2T C7T -178.1(11) . . . . ?
C8T C6T N2T C7T 5(2) . . . . ?
O3T C6T N2T C5T -5(2) . . . . ?
C8T C6T N2T C5T 179(2) . . . . ?
C19T N5T C18T O6T -164.9(17) . . . . ?
C17T N5T C18T O6T 7(3) . . . . ?
C19T N5T C18T C20T 4(3) . . . . ?
C17T N5T C18T C20T 176.2(16) . . . . ?
O8S C22S N8S C23S 160(3) . . . . ?
C21S C22S N8S C23S -26(4) . . . . ?
O8S C22S N8S C24S -2(3) . . . . ?
C21S C22S N8S C24S 171(2) . . . . ?
C4A C3A C2A C7A -2.9(15) . . . . ?
C4A C3A C2A C1 -176.2(8) . . . . ?
O1 C1 C2A C3A -175.1(8) . . . . ?
O2 C1 C2A C3A 0.8(11) . . . . ?
O1 C1 C2A C7A 11.3(11) . . . . ?
O2 C1 C2A C7A -172.9(8) . . . . ?
C9 N1 C4A C3A 84.5(11) . . . . ?
C8 N1 C4A C3A -95.5(11) . . . . ?
C9 N1 C4A C5A -104.3(10) . . . . ?
C8 N1 C4A C5A 75.6(12) . . . . ?
C2A C3A C4A N1 175.6(9) . . . . ?
C2A C3A C4A C5A 4.5(15) . . . . ?
C6A C5A C4A N1 -177.9(12) . . . . ?
C6A C5A C4A C3A -6.5(19) . . . . ?
C3A C2A C7A C6A 3.0(17) . . . . ?
C1 C2A C7A C6A 177.0(11) . . . . ?
C2A C7A C6A C5A -5(2) . . . . ?
C4A C5A C6A C7A 7(2) . . . . ?

_refine_diff_density_max         1.165
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_bd520
_database_code_depnum_ccdc_archive 'CCDC 2303902'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C138.88 H142.27 Cu4 N15.16 O44.67'
_chemical_formula_weight         2992.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   19.8340(2)
_cell_length_b                   16.8359(2)
_cell_length_c                   25.5694(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.331(1)
_cell_angle_gamma                90
_cell_volume                     8486.14(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45495
_cell_measurement_theta_min      2.6050
_cell_measurement_theta_max      72.7800

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             3110
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.194
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?

_exptl_absorpt_correction_T_min  0.77014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microsource tube'
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93791
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.681
_diffrn_reflns_theta_max         73.193
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16852
_reflns_number_gt                14047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro

_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL in WinGX'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16852
_refine_ls_number_parameters     892
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.1366
_refine_ls_wR_factor_ref         0.4323
_refine_ls_wR_factor_gt          0.4207
_refine_ls_goodness_of_fit_ref   1.963
_refine_ls_restrained_S_all      1.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34349(3) 0.06718(4) 0.74016(3) 0.0577(3) Uani 1 1 d . . . . .
Cu2 Cu 0.39688(4) 0.04826(5) 0.65100(3) 0.0681(3) Uani 1 1 d . . . . .
O4S O 1.0041(5) 0.1833(6) 0.5618(4) 0.079(3) Uiso 0.503(18) 1 d D . P A 1
O1 O 0.4354(2) 0.1064(3) 0.76409(19) 0.0873(12) Uani 1 1 d . . . . .
O1S O 0.3089(2) 0.0939(2) 0.81453(14) 0.0714(9) Uani 1 1 d . U . . .
O2 O 0.4809(2) 0.0801(4) 0.6895(2) 0.1010(15) Uani 1 1 d . . . . .
O2S O 0.4642(6) 0.0447(7) 0.5912(4) 0.0974(19) Uiso 0.5 1 d . . P B 1
H1W H 0.469002 -0.004786 0.570772 0.117 Uiso 1 1 d R U . . .
H2W H 0.404724 0.039265 0.561360 0.117 Uiso 1 1 d R U . . .
O3 O 0.3703(2) 0.1589(2) 0.64120(15) 0.0737(9) Uani 1 1 d . . . . .
O4 O 0.3183(2) 0.1731(2) 0.71323(15) 0.0742(10) Uani 1 1 d . . . . .
O5 O 0.6944(3) -0.0158(3) 0.37687(15) 0.0871(12) Uani 1 1 d . . . . .
O6 O 0.7387(2) -0.0228(3) 0.30102(15) 0.0783(10) Uani 1 1 d . . . . .
O7 O 0.5844(3) 0.0587(3) 0.32043(19) 0.0982(16) Uani 1 1 d . . . . .
O8 O 0.6234(2) 0.0414(2) 0.24336(15) 0.0678(8) Uani 1 1 d . . . . .
O9 O 0.7812(3) 0.0072(3) 0.7505(3) 0.1150(19) Uani 1 1 d . . . . .
O10 O 0.7005(4) 0.2469(4) 0.6903(4) 0.143(3) Uani 1 1 d . . . . .
O11 O 0.9041(3) -0.0313(3) 0.5514(2) 0.0975(14) Uani 1 1 d . . . . .
O12 O 0.8303(4) 0.2146(3) 0.4985(2) 0.1173(19) Uani 1 1 d . . . . .
O13 O 0.4550(2) 0.4277(2) 0.56620(15) 0.0732(9) Uani 1 1 d . . . . .
O14 O 0.2444(2) 0.3784(4) 0.48198(18) 0.0949(14) Uani 1 1 d . . . . .
O15 O 0.57579(18) 0.3510(3) 0.37793(16) 0.0838(12) Uani 1 1 d . . . . .
O16 O 0.36712(18) 0.3082(3) 0.28876(14) 0.0757(10) Uani 1 1 d . . . . .
N1 N 0.7289(3) 0.1257(3) 0.7251(3) 0.0928(16) Uani 1 1 d . . . . .
N1S N 0.2779(3) 0.2073(4) 0.8535(2) 0.0910(13) Uani 1 1 d . U . . .
N2 N 0.8695(4) 0.0873(3) 0.5139(2) 0.103(2) Uani 1 1 d . . . . .
N3 N 0.3442(2) 0.4025(3) 0.53574(17) 0.0639(9) Uani 1 1 d . . . . .
N4 N 0.4784(2) 0.3242(2) 0.32252(15) 0.0589(8) Uani 1 1 d . . . . .
C1 C 0.4846(3) 0.0970(3) 0.7374(3) 0.0807(16) Uani 1 1 d . . . . .
C1S C 0.3499(4) 0.2229(6) 0.8722(4) 0.115(2) Uani 1 1 d . U . . .
H1SA H 0.362150 0.276377 0.861458 0.172 Uiso 1 1 calc R U . . .
H1SB H 0.378539 0.183727 0.856856 0.172 Uiso 1 1 calc R U . . .
H1SC H 0.356655 0.218863 0.910638 0.172 Uiso 1 1 calc R U . . .
C2 C 0.5543(4) 0.1067(5) 0.7713(4) 0.0640(16) Uiso 0.668(12) 1 d . . P C 1
O3S O 0.3091(4) 0.1266(5) 0.3898(3) 0.104(2) Uiso 0.726(13) 1 d D . P D 1
O5S O 0.4542(4) 0.4919(5) 0.2662(3) 0.095(2) Uiso 0.653(9) 1 d D . P E 1
N4S N 0.4829(5) 0.6211(5) 0.2493(4) 0.100(3) Uiso 0.653(9) 1 d D . P E 1
C10S C 1.0568(7) 0.1992(12) 0.5394(6) 0.106(5) Uiso 0.503(18) 1 d D . P A 1
N2S N 0.3520(5) 0.1070(6) 0.3153(3) 0.108(3) Uiso 0.726(13) 1 d D . P D 1
C6S C 0.3035(5) 0.1353(6) 0.3414(3) 0.092(3) Uiso 0.726(13) 1 d D . P D 1
C12S C 1.1269(8) 0.1720(13) 0.5642(9) 0.116(6) Uiso 0.503(18) 1 d D . P A 1
H12A H 1.161432 0.189079 0.542063 0.175 Uiso 0.503(18) 1 calc R U P A 1
H12B H 1.136432 0.195556 0.599318 0.175 Uiso 0.503(18) 1 calc R U P A 1
H12C H 1.127499 0.113956 0.567200 0.175 Uiso 0.503(18) 1 calc R U P A 1
C13S C 0.5627(5) 0.5425(7) 0.3025(4) 0.090(3) Uiso 0.653(9) 1 d D . P E 1
H13A H 0.587330 0.592718 0.300913 0.135 Uiso 0.653(9) 1 calc R U P E 1
H13B H 0.555960 0.530779 0.339083 0.135 Uiso 0.653(9) 1 calc R U P E 1
H13C H 0.588929 0.499607 0.288519 0.135 Uiso 0.653(9) 1 calc R U P E 1
C14S C 0.4952(5) 0.5491(5) 0.2703(4) 0.091(3) Uiso 0.653(9) 1 d D . P E 1
C16S C 0.5267(7) 0.6915(7) 0.2575(6) 0.111(4) Uiso 0.653(9) 1 d D . P E 1
H16A H 0.505485 0.736316 0.237436 0.166 Uiso 0.653(9) 1 calc R U P E 1
H16B H 0.532715 0.705018 0.295009 0.166 Uiso 0.653(9) 1 calc R U P E 1
H16C H 0.570954 0.680240 0.245536 0.166 Uiso 0.653(9) 1 calc R U P E 1
C2S C 0.2644(3) 0.1452(4) 0.8243(2) 0.0769(12) Uani 1 1 d . U . . .
C5S C 0.2434(7) 0.1771(11) 0.3118(6) 0.147(5) Uiso 0.726(13) 1 d D . P D 1
H5S1 H 0.248728 0.177630 0.274102 0.220 Uiso 0.726(13) 1 calc R U P D 1
H5S2 H 0.201612 0.148867 0.317392 0.220 Uiso 0.726(13) 1 calc R U P D 1
H5S3 H 0.241036 0.231762 0.324549 0.220 Uiso 0.726(13) 1 calc R U P D 1
C3 C 0.6068(4) 0.1150(5) 0.7393(4) 0.0678(16) Uiso 0.668(12) 1 d . . P C 1
H3 H 0.596687 0.120168 0.702243 0.081 Uiso 0.668(12) 1 calc R U P C 1
C8S C 0.4106(8) 0.0666(11) 0.3431(6) 0.157(6) Uiso 0.726(13) 1 d D . P D 1
H8S1 H 0.441311 0.049600 0.317796 0.236 Uiso 0.726(13) 1 calc R U P D 1
H8S2 H 0.434484 0.103140 0.368660 0.236 Uiso 0.726(13) 1 calc R U P D 1
H8S3 H 0.395218 0.020135 0.361583 0.236 Uiso 0.726(13) 1 calc R U P D 1
C7S C 0.3511(9) 0.1107(10) 0.2584(4) 0.141(5) Uiso 0.726(13) 1 d D . P D 1
H7S1 H 0.392350 0.085960 0.248111 0.211 Uiso 0.726(13) 1 calc R U P D 1
H7S2 H 0.311232 0.082337 0.241808 0.211 Uiso 0.726(13) 1 calc R U P D 1
H7S3 H 0.349145 0.166333 0.247079 0.211 Uiso 0.726(13) 1 calc R U P D 1
C3M C 0.2588(4) 0.3179(4) 0.7353(3) 0.083(2) Uani 0.894(19) 1 d . . P F 2
H3MA H 0.234541 0.364100 0.747112 0.124 Uiso 0.894(19) 1 calc R U P F 2
H3MB H 0.297997 0.306195 0.760918 0.124 Uiso 0.894(19) 1 calc R U P F 2
H3MC H 0.228319 0.271907 0.732113 0.124 Uiso 0.894(19) 1 calc R U P F 2
C3S C 0.1928(3) 0.1332(5) 0.8019(3) 0.0924(17) Uani 1 1 d . U . . .
H3SA H 0.190285 0.089438 0.776447 0.139 Uiso 1 1 calc R U . . .
H3SB H 0.175583 0.181927 0.784140 0.139 Uiso 1 1 calc R U . . .
H3SC H 0.165143 0.120320 0.830225 0.139 Uiso 1 1 calc R U . . .
C4 C 0.6730(5) 0.1157(6) 0.7616(4) 0.0735(17) Uiso 0.668(12) 1 d . . P C 1
C4M C 0.5822(4) 0.1408(5) 0.1588(3) 0.091(3) Uani 0.894(19) 1 d . . P F 2
H4MA H 0.564527 0.166208 0.125590 0.136 Uiso 0.894(19) 1 calc R U P F 2
H4MB H 0.564504 0.086575 0.159764 0.136 Uiso 0.894(19) 1 calc R U P F 2
H4MC H 0.631859 0.139282 0.161487 0.136 Uiso 0.894(19) 1 calc R U P F 2
C4S C 0.2286(4) 0.2618(5) 0.8709(3) 0.0954(18) Uani 1 1 d . U . . .
H4SA H 0.186484 0.233081 0.874974 0.143 Uiso 1 1 calc R U . . .
H4SB H 0.219306 0.304110 0.844773 0.143 Uiso 1 1 calc R U . . .
H4SC H 0.246474 0.285073 0.904728 0.143 Uiso 1 1 calc R U . . .
C5 C 0.6857(6) 0.1097(7) 0.8178(5) 0.090(2) Uiso 0.668(12) 1 d . . P C 1
H5 H 0.731060 0.112019 0.834109 0.108 Uiso 0.668(12) 1 calc R U P C 1
C6 C 0.6350(6) 0.1011(7) 0.8479(5) 0.092(2) Uiso 0.668(12) 1 d . . P C 1
H6 H 0.645694 0.094765 0.884784 0.111 Uiso 0.668(12) 1 calc R U P C 1
C7 C 0.5664(5) 0.1009(6) 0.8266(4) 0.080(2) Uiso 0.668(12) 1 d . . P C 1
C8 C 0.7782(3) 0.0685(4) 0.7247(4) 0.100(2) Uani 1 1 d . . . . .
C9 C 0.7395(4) 0.1915(4) 0.6959(4) 0.104(2) Uani 1 1 d . . . . .
C10 C 0.8274(3) 0.0960(4) 0.6871(3) 0.0808(16) Uani 1 1 d . . . . .
H10 H 0.874224 0.098473 0.706114 0.097 Uiso 1 1 calc R U . . .
C11 C 0.8041(3) 0.1805(4) 0.6701(3) 0.094(2) Uani 1 1 d . . . . .
H11 H 0.838923 0.220658 0.683633 0.113 Uiso 1 1 calc R U . . .
C12 C 0.7909(4) 0.1849(4) 0.6100(3) 0.097(2) Uani 1 1 d . U . . .
H12 H 0.773443 0.238373 0.598108 0.117 Uiso 1 1 calc R U . . .
C13 C 0.8568(4) 0.1665(4) 0.5893(3) 0.0883(19) Uani 1 1 d . . . . .
H13 H 0.891820 0.206853 0.602027 0.106 Uiso 1 1 calc R U . . .
C14 C 0.8815(3) 0.0811(4) 0.6069(3) 0.0817(16) Uani 1 1 d . . . . .
H14 H 0.926399 0.083818 0.628863 0.098 Uiso 1 1 calc R U . . .
C15 C 0.8279(3) 0.0443(4) 0.6384(3) 0.0892(19) Uani 1 1 d . U . . .
H15 H 0.839513 -0.011940 0.648097 0.107 Uiso 1 1 calc R U . . .
C16 C 0.7608(4) 0.0495(4) 0.6058(4) 0.107(2) Uani 1 1 d . U . . .
H16 H 0.734048 0.003992 0.595914 0.128 Uiso 1 1 calc R U . . .
C17 C 0.7417(4) 0.1207(5) 0.5921(4) 0.107(2) Uani 1 1 d . U . . .
H17 H 0.699499 0.131426 0.571981 0.128 Uiso 1 1 calc R U . . .
C18 C 0.8879(4) 0.0363(4) 0.5558(3) 0.0861(18) Uani 1 1 d . . . . .
C19 C 0.8497(4) 0.1621(4) 0.5297(3) 0.101(2) Uani 1 1 d . . . . .
C20 C 0.8713(5) 0.0624(4) 0.4600(3) 0.096(2) Uani 1 1 d . . . . .
C21 C 0.9322(4) 0.0587(6) 0.4382(4) 0.113(3) Uani 1 1 d . . . . .
H21 H 0.973446 0.073666 0.458232 0.136 Uiso 1 1 calc R U . . .
C22 C 0.9319(4) 0.0332(6) 0.3878(4) 0.109(2) Uani 1 1 d . . . . .
H22 H 0.973690 0.029188 0.373029 0.130 Uiso 1 1 calc R U . . .
C23 C 0.8714(4) 0.0127(5) 0.3569(3) 0.0925(18) Uani 1 1 d . . . . .
H23 H 0.869331 -0.005211 0.321066 0.111 Uiso 0.332(12) 1 d R U P C 2
C24 C 0.8093(4) 0.0178(3) 0.3776(2) 0.0812(15) Uani 1 1 d . . . . .
C25 C 0.8103(4) 0.0429(3) 0.4306(2) 0.0851(18) Uani 1 1 d . . . . .
H25 H 0.769034 0.046392 0.446131 0.102 Uiso 1 1 calc R U . . .
C26 C 0.7424(3) -0.0079(3) 0.34997(19) 0.0706(13) Uani 1 1 d . . . . .
C27 C 0.3366(2) 0.1982(3) 0.67073(18) 0.0579(10) Uani 1 1 d . . . . .
C28 C 0.3178(2) 0.2815(3) 0.65314(19) 0.0598(10) Uani 1 1 d . . . . .
C29 C 0.2824(3) 0.3353(3) 0.6832(2) 0.0695(12) Uani 1 1 d . . . . .
H29 H 0.269083 0.317317 0.716514 0.083 Uiso 0.106(19) 1 d R U P F 1
C30 C 0.2664(4) 0.4103(4) 0.6618(3) 0.0810(15) Uani 1 1 d . . . . .
H30 H 0.241689 0.446488 0.680912 0.097 Uiso 1 1 calc R U . . .
C31 C 0.2857(3) 0.4338(3) 0.6132(2) 0.0756(14) Uani 1 1 d . . . . .
H31 H 0.274519 0.485194 0.599523 0.091 Uiso 1 1 calc R U . . .
C32 C 0.3217(3) 0.3806(3) 0.5850(2) 0.0629(11) Uani 1 1 d . . . . .
C33 C 0.3372(2) 0.3046(3) 0.60466(19) 0.0590(10) Uani 1 1 d . . . . .
H33 H 0.361158 0.268572 0.584896 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4101(3) 0.4249(3) 0.53059(19) 0.0619(11) Uani 1 1 d . . . . .
C35 C 0.3030(3) 0.3991(4) 0.4875(2) 0.0703(12) Uani 1 1 d . . . . .
C36 C 0.4150(3) 0.4427(3) 0.47343(19) 0.0589(10) Uani 1 1 d . . . . .
H36 H 0.425868 0.500133 0.468821 0.071 Uiso 1 1 calc R U . . .
C37 C 0.3446(3) 0.4232(3) 0.4444(2) 0.0651(11) Uani 1 1 d . . . . .
H37 H 0.324680 0.471601 0.426085 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3520(2) 0.3565(3) 0.40405(18) 0.0612(10) Uani 1 1 d . . . . .
H38 H 0.306716 0.340279 0.386152 0.073 Uiso 1 1 calc R U . . .
C39 C 0.3969(2) 0.3932(3) 0.36412(18) 0.0585(10) Uani 1 1 d . . . . .
H39 H 0.375596 0.443322 0.349153 0.070 Uiso 1 1 calc R U . . .
C40 C 0.4675(2) 0.4115(3) 0.39304(18) 0.0582(10) Uani 1 1 d . . . . .
H40 H 0.478900 0.468852 0.389045 0.070 Uiso 1 1 calc R U . . .
C41 C 0.4698(2) 0.3896(3) 0.45188(19) 0.0604(10) Uani 1 1 d . . . . .
H41 H 0.515757 0.399155 0.471129 0.072 Uiso 1 1 calc R U . . .
C42 C 0.4485(3) 0.3049(3) 0.4559(2) 0.0674(12) Uani 1 1 d . . . . .
H42 H 0.476701 0.266300 0.474483 0.081 Uiso 1 1 calc R U . . .
C43 C 0.3877(3) 0.2873(3) 0.4319(2) 0.0672(11) Uani 1 1 d . . . . .
H43 H 0.368535 0.235640 0.432262 0.081 Uiso 1 1 calc R U . . .
C44 C 0.4091(2) 0.3373(3) 0.32030(19) 0.0596(10) Uani 1 1 d . . . . .
C45 C 0.5145(2) 0.3603(3) 0.36535(19) 0.0628(11) Uani 1 1 d . . . . .
C46 C 0.5074(2) 0.2791(3) 0.28358(18) 0.0602(10) Uani 1 1 d . . . . .
C47 C 0.5040(3) 0.3069(4) 0.2325(2) 0.0720(13) Uani 1 1 d . . . . .
H47 H 0.483272 0.356667 0.223596 0.086 Uiso 1 1 calc R U . . .
C48 C 0.5307(3) 0.2623(4) 0.1941(2) 0.0767(14) Uani 1 1 d . . . . .
H48 H 0.528995 0.282985 0.159397 0.092 Uiso 1 1 calc R U . . .
C49 C 0.5599(3) 0.1884(4) 0.2049(2) 0.0730(13) Uani 1 1 d . . . . .
H49 H 0.577171 0.155509 0.178567 0.088 Uiso 0.106(19) 1 d R U P F 1
C50 C 0.5644(2) 0.1602(3) 0.25758(19) 0.0623(11) Uani 1 1 d . . . . .
C51 C 0.5375(2) 0.2060(3) 0.29596(19) 0.0611(10) Uani 1 1 d . . . . .
H51 H 0.539914 0.186783 0.331055 0.073 Uiso 1 1 calc R U . . .
C52 C 0.5933(3) 0.0807(3) 0.2741(2) 0.0657(11) Uani 1 1 d . . . . .
C15S C 0.4124(6) 0.6320(11) 0.2241(6) 0.128(5) Uiso 0.653(9) 1 d D . P E 1
H15A H 0.407118 0.685862 0.209674 0.192 Uiso 0.653(9) 1 calc R U P E 1
H15B H 0.402855 0.593217 0.195696 0.192 Uiso 0.653(9) 1 calc R U P E 1
H15C H 0.380569 0.624196 0.250411 0.192 Uiso 0.653(9) 1 calc R U P E 1
N3S N 1.0642(10) 0.224(2) 0.4911(8) 0.199(12) Uiso 0.503(18) 1 d D . P A 1
C11S C 1.1270(11) 0.2319(16) 0.4662(10) 0.137(8) Uiso 0.503(18) 1 d D . P A 1
H11A H 1.116301 0.251753 0.430194 0.206 Uiso 0.503(18) 1 calc R U P A 1
H11B H 1.157436 0.269315 0.486417 0.206 Uiso 0.503(18) 1 calc R U P A 1
H11C H 1.149101 0.179977 0.465314 0.206 Uiso 0.503(18) 1 calc R U P A 1
C9S C 0.9964(10) 0.2563(15) 0.4725(9) 0.134(7) Uiso 0.503(18) 1 d D . P A 1
H9S1 H 0.996498 0.276538 0.436607 0.201 Uiso 0.503(18) 1 calc R U P A 1
H9S2 H 0.962400 0.214207 0.472955 0.201 Uiso 0.503(18) 1 calc R U P A 1
H9S3 H 0.985518 0.299645 0.495785 0.201 Uiso 0.503(18) 1 calc R U P A 1
O5T O 0.4580(8) 0.5128(10) 0.2149(6) 0.100(5) Uiso 0.347(9) 1 d . . P E 2
C10T C 1.0512(12) 0.227(3) 0.5126(11) 0.205(12) Uiso 0.497(18) 1 d D U P A 2
C12T C 1.1466(14) 0.1845(18) 0.5836(8) 0.144(8) Uiso 0.497(18) 1 d D U P A 2
H12D H 1.195827 0.180972 0.582950 0.216 Uiso 0.497(18) 1 calc R U P A 2
H12E H 1.136462 0.221791 0.611041 0.216 Uiso 0.497(18) 1 calc R U P A 2
H12F H 1.128615 0.131906 0.590930 0.216 Uiso 0.497(18) 1 calc R U P A 2
N3T N 1.1148(11) 0.2126(15) 0.5320(8) 0.167(9) Uiso 0.497(18) 1 d D U P A 2
O4T O 1.0224(11) 0.2066(13) 0.5517(8) 0.137(5) Uiso 0.497(18) 1 d D U P A 2
C11T C 1.1598(17) 0.196(2) 0.4910(10) 0.191(13) Uiso 0.497(18) 1 d D U P A 2
H11D H 1.205858 0.185690 0.507643 0.287 Uiso 0.497(18) 1 calc R U P A 2
H11E H 1.143021 0.149326 0.470691 0.287 Uiso 0.497(18) 1 calc R U P A 2
H11F H 1.160259 0.241950 0.467561 0.287 Uiso 0.497(18) 1 calc R U P A 2
C9T C 1.044(3) 0.216(4) 0.4529(12) 0.26(2) Uiso 0.497(18) 1 d D U P A 2
H9T1 H 1.080331 0.245225 0.438069 0.396 Uiso 0.497(18) 1 calc R U P A 2
H9T2 H 1.047121 0.159646 0.444529 0.396 Uiso 0.497(18) 1 calc R U P A 2
H9T3 H 0.999907 0.236855 0.437697 0.396 Uiso 0.497(18) 1 calc R U P A 2
C22S C 0.7942(17) 0.422(4) 0.5358(15) 0.137(8) Uiso 0.2 1 d D U P G 1
N8S N 0.8456(19) 0.406(3) 0.5723(13) 0.138(8) Uiso 0.2 1 d D U P G 1
C21S C 0.810(3) 0.399(3) 0.4811(17) 0.132(10) Uiso 0.2 1 d D U P G 1
H21A H 0.858817 0.396851 0.480242 0.197 Uiso 0.2 1 calc R U P G 1
H21B H 0.789773 0.346989 0.471899 0.197 Uiso 0.2 1 calc R U P G 1
H21C H 0.790106 0.438792 0.455698 0.197 Uiso 0.2 1 calc R U P G 1
O8S O 0.7302(16) 0.421(2) 0.5279(15) 0.133(8) Uiso 0.2 1 d D U P G 1
C24S C 0.825(3) 0.421(4) 0.6249(17) 0.139(11) Uiso 0.2 1 d D U P G 1
H24A H 0.862778 0.409209 0.651674 0.209 Uiso 0.2 1 calc R U P G 1
H24B H 0.812320 0.477291 0.627499 0.209 Uiso 0.2 1 calc R U P G 1
H24C H 0.786017 0.387712 0.630455 0.209 Uiso 0.2 1 calc R U P G 1
C23S C 0.909(2) 0.360(4) 0.578(2) 0.146(11) Uiso 0.2 1 d D U P G 1
H23A H 0.931304 0.365771 0.614170 0.219 Uiso 0.2 1 calc R U P G 1
H23B H 0.898782 0.303372 0.571382 0.219 Uiso 0.2 1 calc R U P G 1
H23C H 0.939155 0.378982 0.553157 0.219 Uiso 0.2 1 calc R U P G 1
C2M C 0.8796(5) -0.0185(8) 0.3045(4) 0.094(3) Uani 0.668(12) 1 d . . P C 1
H2M1 H 0.855312 -0.069053 0.299259 0.141 Uiso 0.668(12) 1 calc R U P C 1
H2M2 H 0.927884 -0.026908 0.301367 0.141 Uiso 0.668(12) 1 calc R U P C 1
H2M3 H 0.861047 0.019659 0.277708 0.141 Uiso 0.668(12) 1 calc R U P C 1
C1M C 0.5134(6) 0.0943(8) 0.8610(5) 0.097(3) Uani 0.668(12) 1 d . . P C 1
H1M1 H 0.484432 0.141573 0.857131 0.146 Uiso 0.668(12) 1 calc R U P C 1
H1M2 H 0.533854 0.089911 0.897530 0.146 Uiso 0.668(12) 1 calc R U P C 1
H1M3 H 0.485995 0.046934 0.851542 0.146 Uiso 0.668(12) 1 calc R U P C 1
O10S O 0.3747(11) -0.0274(13) 0.4774(8) 0.095(5) Uiso 0.25 1 d . . P H 2
C2A C 0.5563(5) 0.1079(8) 0.7528(6) 0.0640(16) Uiso 0.332(12) 1 d G . P C 2
C3A C 0.6092(6) 0.1123(8) 0.7215(6) 0.0678(16) Uiso 0.332(12) 1 d G . P C 2
C4A C 0.6758(5) 0.1176(9) 0.7447(6) 0.0735(17) Uiso 0.332(12) 1 d G . P C 2
C5A C 0.6895(5) 0.1184(11) 0.7992(7) 0.090(2) Uiso 0.332(12) 1 d G . P C 2
C6A C 0.6366(7) 0.1140(11) 0.8305(6) 0.092(2) Uiso 0.332(12) 1 d G . P C 2
C7A C 0.5700(6) 0.1087(9) 0.8073(6) 0.080(2) Uiso 0.332(12) 1 d G . P C 2
O12S O 0.5804(7) 0.2109(9) 0.5364(5) 0.125(4) Uiso 0.5 1 d . . P . .
O11S O 0.5065(9) -0.0313(10) 0.5061(7) 0.102(4) Uiso 0.33 1 d . . P . .
O13S O 0.6051(12) 0.3084(15) 0.5786(10) 0.143(7) Uiso 0.33 1 d . . P I 2
O2T O 0.4281(6) 0.0250(7) 0.5728(4) 0.0974(19) Uiso 0.5 1 d . . P B 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 O4 1.957(4) . ?
Cu1 O1 1.972(4) . ?
Cu1 O8 1.973(4) 3_656 ?
Cu1 O6 1.987(4) 3_656 ?
Cu1 O1S 2.139(3) . ?
Cu1 Cu2 2.6369(10) . ?
Cu2 O2 1.917(5) . ?
Cu2 O3 1.945(4) . ?
Cu2 O5 1.949(5) 3_656 ?
Cu2 O7 1.964(4) 3_656 ?
Cu2 O2S 2.138(11) . ?
Cu2 O2T 2.193(11) . ?
O4S C10S 1.275(9) . ?
O1 C1 1.260(8) . ?
O1S C2S 1.279(7) . ?
O2 C1 1.252(9) . ?
O2S H1W 0.9943 . ?
O2S H2W 1.3352 . ?
O3 C27 1.253(6) . ?
O4 C27 1.256(6) . ?
O5 C26 1.241(8) . ?
O6 C26 1.271(6) . ?
O7 C52 1.272(7) . ?
O8 C52 1.230(6) . ?
O9 C8 1.224(9) . ?
O10 C9 1.210(9) . ?
O11 C18 1.191(8) . ?
O12 C19 1.223(8) . ?
O13 C34 1.202(6) . ?
O14 C35 1.206(7) . ?
O15 C45 1.233(6) . ?
O16 C44 1.199(6) . ?
N1 C4A 1.222(13) . ?
N1 C9 1.365(10) . ?
N1 C8 1.373(9) . ?
N1 C4 1.536(12) . ?
N1S C2S 1.296(8) . ?
N1S C4S 1.447(9) . ?
N1S C1S 1.477(9) . ?
N2 C18 1.391(8) . ?
N2 C19 1.391(10) . ?
N2 C20 1.446(10) . ?
N3 C34 1.380(7) . ?
N3 C35 1.404(7) . ?
N3 C32 1.431(6) . ?
N4 C45 1.382(6) . ?
N4 C44 1.386(6) . ?
N4 C46 1.423(6) . ?
C1 C2A 1.446(10) . ?
C1 C2 1.557(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2 C3 1.401(11) . ?
C2 C7 1.412(13) . ?
O3S C6S 1.239(8) . ?
O5S C14S 1.257(8) . ?
N4S C14S 1.337(8) . ?
N4S C16S 1.471(9) . ?
N4S C15S 1.486(9) . ?
C10S N3S 1.329(10) . ?
C10S C12S 1.532(10) . ?
N2S C6S 1.320(8) . ?
N2S C7S 1.453(9) . ?
N2S C8S 1.462(9) . ?
C6S C5S 1.513(9) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13S C14S 1.496(9) . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C2S C3S 1.487(9) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C3 C4 1.373(12) . ?
C3 H3 0.9500 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C3M C29 1.488(8) . ?
C3M H3MA 0.9800 . ?
C3M H3MB 0.9800 . ?
C3M H3MC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4 C5 1.435(14) . ?
C4M C49 1.531(8) . ?
C4M H4MA 0.9800 . ?
C4M H4MB 0.9800 . ?
C4M H4MC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 C6 1.338(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(15) . ?
C6 H6 0.9500 . ?
C7 C1M 1.447(15) . ?
C8 C10 1.516(12) . ?
C9 C11 1.516(11) . ?
C10 C15 1.521(11) . ?
C10 C11 1.544(8) . ?
C10 H10 1.0000 . ?
C11 C12 1.530(12) . ?
C11 H11 1.0000 . ?
C12 C17 1.494(9) . ?
C12 C13 1.497(12) . ?
C12 H12 1.0000 . ?
C13 C19 1.517(10) . ?
C13 C14 1.569(9) . ?
C13 H13 1.0000 . ?
C14 C18 1.526(10) . ?
C14 C15 1.532(11) . ?
C14 H14 1.0000 . ?
C15 C16 1.494(8) . ?
C15 H15 1.0000 . ?
C16 C17 1.294(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C20 C21 1.386(14) . ?
C20 C25 1.392(10) . ?
C21 C22 1.358(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(11) . ?
C23 C2M 1.465(12) . ?
C23 H23 0.9613 . ?
C24 C25 1.416(9) . ?
C24 C26 1.497(9) . ?
C25 H25 0.9500 . ?
C27 C28 1.506(7) . ?
C28 C33 1.394(7) . ?
C28 C29 1.423(7) . ?
C29 C30 1.400(8) . ?
C29 H29 0.9666 . ?
C30 C31 1.398(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(7) . ?
C33 H33 0.9500 . ?
C34 C36 1.506(7) . ?
C35 C37 1.504(8) . ?
C36 C37 1.542(7) . ?
C36 C41 1.555(7) . ?
C36 H36 1.0000 . ?
C37 C38 1.542(7) . ?
C37 H37 1.0000 . ?
C38 C43 1.502(7) . ?
C38 C39 1.555(7) . ?
C38 H38 1.0000 . ?
C39 C44 1.504(7) . ?
C39 C40 1.541(6) . ?
C39 H39 1.0000 . ?
C40 C45 1.502(7) . ?
C40 C41 1.545(7) . ?
C40 H40 1.0000 . ?
C41 C42 1.493(7) . ?
C41 H41 1.0000 . ?
C42 C43 1.325(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C46 C47 1.383(7) . ?
C46 C51 1.390(7) . ?
C47 C48 1.386(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.421(8) . ?
C49 H49 0.9639 . ?
C50 C51 1.399(7) . ?
C50 C52 1.497(7) . ?
C51 H51 0.9500 . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
N3S C11S 1.465(10) . ?
N3S C9S 1.478(10) . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C9S H9S1 0.9800 . ?
C9S H9S2 0.9800 . ?
C9S H9S3 0.9800 . ?
C10T O4T 1.254(10) . ?
C10T N3T 1.328(10) . ?
C10T C9T 1.528(10) . ?
C12T N3T 1.474(10) . ?
C12T H12D 0.9800 . ?
C12T H12E 0.9800 . ?
C12T H12F 0.9800 . ?
N3T C11T 1.476(10) . ?
C11T H11D 0.9800 . ?
C11T H11E 0.9800 . ?
C11T H11F 0.9800 . ?
C9T H9T1 0.9800 . ?
C9T H9T2 0.9800 . ?
C9T H9T3 0.9800 . ?
C22S O8S 1.264(10) . ?
C22S N8S 1.333(10) . ?
C22S C21S 1.514(10) . ?
N8S C24S 1.471(10) . ?
N8S C23S 1.471(10) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
O11S O11S 1.12(3) 3_656 ?
O2T H1W 0.9598 . ?
O2T H2W 0.5730 . ?

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
O4 Cu1 O1 89.8(2) . . ?
O4 Cu1 O8 170.41(15) . 3_656 ?
O1 Cu1 O8 88.20(19) . 3_656 ?
O4 Cu1 O6 89.63(19) . 3_656 ?
O1 Cu1 O6 165.26(18) . 3_656 ?
O8 Cu1 O6 89.97(18) 3_656 3_656 ?
O4 Cu1 O1S 91.55(15) . . ?
O1 Cu1 O1S 91.71(17) . . ?
O8 Cu1 O1S 97.86(16) 3_656 . ?
O6 Cu1 O1S 103.03(16) 3_656 . ?
O4 Cu1 Cu2 85.24(10) . . ?
O1 Cu1 Cu2 82.12(14) . . ?
O8 Cu1 Cu2 85.20(11) 3_656 . ?
O6 Cu1 Cu2 83.15(12) 3_656 . ?
O1S Cu1 Cu2 173.04(12) . . ?
O2 Cu2 O3 90.4(2) . . ?
O2 Cu2 O5 170.5(2) . 3_656 ?
O3 Cu2 O5 89.7(2) . 3_656 ?
O2 Cu2 O7 87.0(3) . 3_656 ?
O3 Cu2 O7 164.59(17) . 3_656 ?
O5 Cu2 O7 90.5(3) 3_656 3_656 ?
O2 Cu2 O2S 78.4(4) . . ?
O3 Cu2 O2S 96.7(3) . . ?
O5 Cu2 O2S 111.0(3) 3_656 . ?
O7 Cu2 O2S 97.7(3) 3_656 . ?
O2 Cu2 O2T 101.6(3) . . ?
O3 Cu2 O2T 98.8(3) . . ?
O5 Cu2 O2T 87.8(3) 3_656 . ?
O7 Cu2 O2T 96.6(3) 3_656 . ?
O2 Cu2 Cu1 86.10(16) . . ?
O3 Cu2 Cu1 82.35(11) . . ?
O5 Cu2 Cu1 84.53(13) 3_656 . ?
O7 Cu2 Cu1 82.32(13) 3_656 . ?
O2S Cu2 Cu1 164.4(3) . . ?
O2T Cu2 Cu1 172.2(3) . . ?
C1 O1 Cu1 122.3(4) . . ?
C2S O1S Cu1 127.6(4) . . ?
C1 O2 Cu2 121.2(4) . . ?
Cu2 O2S H1W 120.2 . . ?
Cu2 O2S H2W 80.2 . . ?
H1W O2S H2W 76.8 . . ?
C27 O3 Cu2 125.7(3) . . ?
C27 O4 Cu1 121.7(3) . . ?
C26 O5 Cu2 124.4(3) . 3_656 ?
C26 O6 Cu1 123.4(4) . 3_656 ?
C52 O7 Cu2 125.0(4) . 3_656 ?
C52 O8 Cu1 122.4(4) . 3_656 ?
C4A N1 C9 120.4(9) . . ?
C4A N1 C8 124.8(9) . . ?
C9 N1 C8 114.3(6) . . ?
C9 N1 C4 125.9(6) . . ?
C8 N1 C4 119.4(7) . . ?
C2S N1S C4S 125.8(6) . . ?
C2S N1S C1S 117.4(6) . . ?
C4S N1S C1S 116.7(6) . . ?
C18 N2 C19 113.2(6) . . ?
C18 N2 C20 121.6(6) . . ?
C19 N2 C20 125.2(6) . . ?
C34 N3 C35 113.2(4) . . ?
C34 N3 C32 123.1(4) . . ?
C35 N3 C32 123.7(4) . . ?
C45 N4 C44 112.7(4) . . ?
C45 N4 C46 125.1(4) . . ?
C44 N4 C46 122.1(4) . . ?
O2 C1 O1 126.5(6) . . ?
O2 C1 C2A 104.1(8) . . ?
O1 C1 C2A 129.3(9) . . ?
O2 C1 C2 121.3(6) . . ?
O1 C1 C2 112.2(7) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C3 C2 C7 122.5(8) . . ?
C3 C2 C1 111.0(7) . . ?
C7 C2 C1 126.3(7) . . ?
C14S N4S C16S 126.5(9) . . ?
C14S N4S C15S 114.0(10) . . ?
C16S N4S C15S 118.3(11) . . ?
O4S C10S N3S 131.5(15) . . ?
O4S C10S C12S 120.2(14) . . ?
N3S C10S C12S 107.0(15) . . ?
C6S N2S C7S 124.2(10) . . ?
C6S N2S C8S 120.4(10) . . ?
C7S N2S C8S 115.4(10) . . ?
O3S C6S N2S 118.2(8) . . ?
O3S C6S C5S 122.4(9) . . ?
N2S C6S C5S 119.4(9) . . ?
C10S C12S H12A 109.5 . . ?
C10S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
C10S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C14S C13S H13A 109.5 . . ?
C14S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
C14S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
O5S C14S N4S 125.0(9) . . ?
O5S C14S C13S 121.3(9) . . ?
N4S C14S C13S 113.6(8) . . ?
N4S C16S H16A 109.5 . . ?
N4S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
N4S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
O1S C2S N1S 123.6(6) . . ?
O1S C2S C3S 119.0(6) . . ?
N1S C2S C3S 117.4(6) . . ?
C6S C5S H5S1 109.5 . . ?
C6S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C6S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C4 C3 C2 119.7(8) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
N2S C8S H8S1 109.5 . . ?
N2S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
N2S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N2S C7S H7S1 109.5 . . ?
N2S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
N2S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C29 C3M H3MA 109.5 . . ?
C29 C3M H3MB 109.5 . . ?
H3MA C3M H3MB 109.5 . . ?
C29 C3M H3MC 109.5 . . ?
H3MA C3M H3MC 109.5 . . ?
H3MB C3M H3MC 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C3 C4 C5 118.1(8) . . ?
C3 C4 N1 117.9(8) . . ?
C5 C4 N1 123.9(8) . . ?
C49 C4M H4MA 109.5 . . ?
C49 C4M H4MB 109.5 . . ?
H4MA C4M H4MB 109.5 . . ?
C49 C4M H4MC 109.5 . . ?
H4MA C4M H4MC 109.5 . . ?
H4MB C4M H4MC 109.5 . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C6 C5 C4 121.5(11) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 122.2(11) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 115.9(9) . . ?
C6 C7 C1M 120.1(10) . . ?
C2 C7 C1M 124.0(9) . . ?
O9 C8 N1 125.4(8) . . ?
O9 C8 C10 127.1(7) . . ?
N1 C8 C10 107.4(6) . . ?
O10 C9 N1 123.7(8) . . ?
O10 C9 C11 127.0(8) . . ?
N1 C9 C11 109.2(6) . . ?
C8 C10 C15 114.1(5) . . ?
C8 C10 C11 105.5(6) . . ?
C15 C10 C11 108.9(6) . . ?
C8 C10 H10 109.4 . . ?
C15 C10 H10 109.4 . . ?
C11 C10 H10 109.4 . . ?
C9 C11 C12 111.8(6) . . ?
C9 C11 C10 103.3(6) . . ?
C12 C11 C10 109.9(6) . . ?
C9 C11 H11 110.5 . . ?
C12 C11 H11 110.5 . . ?
C10 C11 H11 110.5 . . ?
C17 C12 C13 107.9(7) . . ?
C17 C12 C11 107.9(6) . . ?
C13 C12 C11 106.6(5) . . ?
C17 C12 H12 111.4 . . ?
C13 C12 H12 111.4 . . ?
C11 C12 H12 111.4 . . ?
C12 C13 C19 112.2(6) . . ?
C12 C13 C14 110.2(6) . . ?
C19 C13 C14 103.6(5) . . ?
C12 C13 H13 110.2 . . ?
C19 C13 H13 110.2 . . ?
C14 C13 H13 110.2 . . ?
C18 C14 C15 112.2(5) . . ?
C18 C14 C13 105.0(5) . . ?
C15 C14 C13 108.0(6) . . ?
C18 C14 H14 110.5 . . ?
C15 C14 H14 110.5 . . ?
C13 C14 H14 110.5 . . ?
C16 C15 C10 109.7(6) . . ?
C16 C15 C14 108.1(6) . . ?
C10 C15 C14 105.5(5) . . ?
C16 C15 H15 111.1 . . ?
C10 C15 H15 111.1 . . ?
C14 C15 H15 111.1 . . ?
C17 C16 C15 114.9(6) . . ?
C17 C16 H16 122.5 . . ?
C15 C16 H16 122.5 . . ?
C16 C17 C12 115.2(5) . . ?
C16 C17 H17 122.4 . . ?
C12 C17 H17 122.4 . . ?
O11 C18 N2 124.6(7) . . ?
O11 C18 C14 127.0(6) . . ?
N2 C18 C14 108.3(6) . . ?
O12 C19 N2 123.0(7) . . ?
O12 C19 C13 127.3(7) . . ?
N2 C19 C13 109.7(5) . . ?
C21 C20 C25 121.1(7) . . ?
C21 C20 N2 120.7(7) . . ?
C25 C20 N2 118.2(9) . . ?
C22 C21 C20 118.9(7) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 121.7(9) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 120.4(7) . . ?
C24 C23 C2M 124.0(7) . . ?
C22 C23 C2M 115.4(8) . . ?
C24 C23 H23 115.7 . . ?
C22 C23 H23 123.9 . . ?
C23 C24 C25 117.4(6) . . ?
C23 C24 C26 125.2(6) . . ?
C25 C24 C26 117.1(6) . . ?
C20 C25 C24 120.4(8) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
O5 C26 O6 124.2(5) . . ?
O5 C26 C24 117.6(5) . . ?
O6 C26 C24 118.2(6) . . ?
O3 C27 O4 124.6(5) . . ?
O3 C27 C28 116.3(4) . . ?
O4 C27 C28 119.1(4) . . ?
C33 C28 C29 120.3(5) . . ?
C33 C28 C27 116.3(4) . . ?
C29 C28 C27 123.5(4) . . ?
C30 C29 C28 117.8(5) . . ?
C30 C29 C3M 116.6(5) . . ?
C28 C29 C3M 125.5(5) . . ?
C30 C29 H29 123.7 . . ?
C28 C29 H29 118.4 . . ?
C31 C30 C29 122.1(5) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 118.9(5) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 120.5(5) . . ?
C31 C32 N3 121.1(5) . . ?
C33 C32 N3 118.4(4) . . ?
C28 C33 C32 120.3(4) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
O13 C34 N3 124.7(5) . . ?
O13 C34 C36 127.3(5) . . ?
N3 C34 C36 108.0(4) . . ?
O14 C35 N3 125.1(5) . . ?
O14 C35 C37 126.3(5) . . ?
N3 C35 C37 108.6(4) . . ?
C34 C36 C37 105.8(4) . . ?
C34 C36 C41 110.6(4) . . ?
C37 C36 C41 109.7(4) . . ?
C34 C36 H36 110.2 . . ?
C37 C36 H36 110.2 . . ?
C41 C36 H36 110.2 . . ?
C35 C37 C36 104.2(4) . . ?
C35 C37 C38 113.2(5) . . ?
C36 C37 C38 109.3(4) . . ?
C35 C37 H37 110.0 . . ?
C36 C37 H37 110.0 . . ?
C38 C37 H37 110.0 . . ?
C43 C38 C37 108.8(4) . . ?
C43 C38 C39 110.2(4) . . ?
C37 C38 C39 104.6(4) . . ?
C43 C38 H38 111.0 . . ?
C37 C38 H38 111.0 . . ?
C39 C38 H38 111.0 . . ?
C44 C39 C40 105.6(4) . . ?
C44 C39 C38 113.1(4) . . ?
C40 C39 C38 108.7(4) . . ?
C44 C39 H39 109.8 . . ?
C40 C39 H39 109.8 . . ?
C38 C39 H39 109.8 . . ?
C45 C40 C39 103.8(4) . . ?
C45 C40 C41 111.7(4) . . ?
C39 C40 C41 110.3(4) . . ?
C45 C40 H40 110.3 . . ?
C39 C40 H40 110.3 . . ?
C41 C40 H40 110.3 . . ?
C42 C41 C40 108.5(4) . . ?
C42 C41 C36 108.1(4) . . ?
C40 C41 C36 105.2(4) . . ?
C42 C41 H41 111.6 . . ?
C40 C41 H41 111.6 . . ?
C36 C41 H41 111.6 . . ?
C43 C42 C41 115.6(5) . . ?
C43 C42 H42 122.2 . . ?
C41 C42 H42 122.2 . . ?
C42 C43 C38 113.8(4) . . ?
C42 C43 H43 123.1 . . ?
C38 C43 H43 123.1 . . ?
O16 C44 N4 125.1(5) . . ?
O16 C44 C39 126.8(5) . . ?
N4 C44 C39 108.1(4) . . ?
O15 C45 N4 124.1(5) . . ?
O15 C45 C40 126.5(4) . . ?
N4 C45 C40 109.4(4) . . ?
C47 C46 C51 119.3(4) . . ?
C47 C46 N4 120.0(4) . . ?
C51 C46 N4 120.6(4) . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C49 121.9(5) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C48 C49 C50 118.0(5) . . ?
C48 C49 C4M 117.7(5) . . ?
C50 C49 C4M 124.2(5) . . ?
C48 C49 H49 123.3 . . ?
C50 C49 H49 118.7 . . ?
C51 C50 C49 119.4(5) . . ?
C51 C50 C52 117.3(4) . . ?
C49 C50 C52 123.2(5) . . ?
C46 C51 C50 121.1(5) . . ?
C46 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
O8 C52 O7 124.4(5) . . ?
O8 C52 C50 119.9(5) . . ?
O7 C52 C50 115.8(5) . . ?
N4S C15S H15A 109.5 . . ?
N4S C15S H15B 109.5 . . ?
H15A C15S H15B 109.5 . . ?
N4S C15S H15C 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C10S N3S C11S 128.2(19) . . ?
C10S N3S C9S 103.0(16) . . ?
C11S N3S C9S 127.8(18) . . ?
N3S C11S H11A 109.5 . . ?
N3S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N3S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N3S C9S H9S1 109.5 . . ?
N3S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
N3S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?
O4T C10T N3T 98(2) . . ?
O4T C10T C9T 140(4) . . ?
N3T C10T C9T 109(3) . . ?
N3T C12T H12D 109.5 . . ?
N3T C12T H12E 109.5 . . ?
H12D C12T H12E 109.5 . . ?
N3T C12T H12F 109.5 . . ?
H12D C12T H12F 109.5 . . ?
H12E C12T H12F 109.5 . . ?
C10T N3T C12T 134(2) . . ?
C10T N3T C11T 113(2) . . ?
C12T N3T C11T 110.0(14) . . ?
N3T C11T H11D 109.5 . . ?
N3T C11T H11E 109.5 . . ?
H11D C11T H11E 109.5 . . ?
N3T C11T H11F 109.5 . . ?
H11D C11T H11F 109.5 . . ?
H11E C11T H11F 109.5 . . ?
C10T C9T H9T1 109.5 . . ?
C10T C9T H9T2 109.5 . . ?
H9T1 C9T H9T2 109.5 . . ?
C10T C9T H9T3 109.5 . . ?
H9T1 C9T H9T3 109.5 . . ?
H9T2 C9T H9T3 109.5 . . ?
O8S C22S N8S 142(5) . . ?
O8S C22S C21S 99(4) . . ?
N8S C22S C21S 112(4) . . ?
C22S N8S C24S 110(4) . . ?
C22S N8S C23S 140(4) . . ?
C24S N8S C23S 108.7(15) . . ?
C22S C21S H21A 109.5 . . ?
C22S C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
C22S C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
N8S C24S H24A 109.5 . . ?
N8S C24S H24B 109.5 . . ?
H24A C24S H24B 109.5 . . ?
N8S C24S H24C 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
N8S C23S H23A 109.5 . . ?
N8S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
N8S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
C23 C2M H2M1 109.5 . . ?
C23 C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
C23 C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 109.5 . . ?
C7 C1M H1M1 109.5 . . ?
C7 C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
C7 C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1 129.3(10) . . ?
C7A C2A C1 110.6(10) . . ?
C4A C3A C2A 120.0 . . ?
N1 C4A C3A 130.8(10) . . ?
N1 C4A C5A 109.1(10) . . ?
C3A C4A C5A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
Cu2 O2T H1W 117.9 . . ?
Cu2 O2T H2W 95.5 . . ?
H1W O2T H2W 146.4 . . ?

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
Cu2 O2 C1 O1 -10.5(10) . . . . ?
Cu2 O2 C1 C2A 173.2(7) . . . . ?
Cu2 O2 C1 C2 167.9(5) . . . . ?
Cu1 O1 C1 O2 17.5(9) . . . . ?
Cu1 O1 C1 C2A -167.0(8) . . . . ?
Cu1 O1 C1 C2 -161.0(5) . . . . ?
O2 C1 C2 C3 15.6(10) . . . . ?
O1 C1 C2 C3 -165.8(7) . . . . ?
O2 C1 C2 C7 -158.9(8) . . . . ?
O1 C1 C2 C7 19.7(11) . . . . ?
C7S N2S C6S O3S 178.0(12) . . . . ?
C8S N2S C6S O3S -0.1(18) . . . . ?
C7S N2S C6S C5S -2(2) . . . . ?
C8S N2S C6S C5S 179.8(15) . . . . ?
C16S N4S C14S O5S 173.5(12) . . . . ?
C15S N4S C14S O5S 5.9(17) . . . . ?
C16S N4S C14S C13S -3.6(17) . . . . ?
C15S N4S C14S C13S -171.2(10) . . . . ?
Cu1 O1S C2S N1S -114.9(6) . . . . ?
Cu1 O1S C2S C3S 66.1(7) . . . . ?
C4S N1S C2S O1S -172.1(7) . . . . ?
C1S N1S C2S O1S 5.9(10) . . . . ?
C4S N1S C2S C3S 7.0(11) . . . . ?
C1S N1S C2S C3S -175.1(7) . . . . ?
C7 C2 C3 C4 1.7(13) . . . . ?
C1 C2 C3 C4 -173.0(8) . . . . ?
C2 C3 C4 C5 -1.5(13) . . . . ?
C2 C3 C4 N1 -179.5(8) . . . . ?
C9 N1 C4 C3 65.4(12) . . . . ?
C8 N1 C4 C3 -122.2(9) . . . . ?
C9 N1 C4 C5 -112.4(11) . . . . ?
C8 N1 C4 C5 59.9(12) . . . . ?
C3 C4 C5 C6 2.2(16) . . . . ?
N1 C4 C5 C6 -180.0(10) . . . . ?
C4 C5 C6 C7 -3.0(18) . . . . ?
C5 C6 C7 C2 2.9(16) . . . . ?
C5 C6 C7 C1M -177.7(12) . . . . ?
C3 C2 C7 C6 -2.3(14) . . . . ?
C1 C2 C7 C6 171.6(9) . . . . ?
C3 C2 C7 C1M 178.4(10) . . . . ?
C1 C2 C7 C1M -7.8(15) . . . . ?
C4A N1 C8 O9 -12.1(16) . . . . ?
C9 N1 C8 O9 175.3(9) . . . . ?
C4 N1 C8 O9 2.1(13) . . . . ?
C4A N1 C8 C10 168.2(11) . . . . ?
C9 N1 C8 C10 -4.4(9) . . . . ?
C4 N1 C8 C10 -177.6(7) . . . . ?
C4A N1 C9 O10 4.8(16) . . . . ?
C8 N1 C9 O10 177.7(9) . . . . ?
C4 N1 C9 O10 -9.6(15) . . . . ?
C4A N1 C9 C11 -171.8(10) . . . . ?
C8 N1 C9 C11 1.2(10) . . . . ?
C4 N1 C9 C11 173.9(7) . . . . ?
O9 C8 C10 C15 66.4(11) . . . . ?
N1 C8 C10 C15 -113.9(6) . . . . ?
O9 C8 C10 C11 -174.1(8) . . . . ?
N1 C8 C10 C11 5.6(8) . . . . ?
O10 C9 C11 C12 -55.9(12) . . . . ?
N1 C9 C11 C12 120.6(7) . . . . ?
O10 C9 C11 C10 -174.0(10) . . . . ?
N1 C9 C11 C10 2.5(8) . . . . ?
C8 C10 C11 C9 -4.8(7) . . . . ?
C15 C10 C11 C9 118.1(7) . . . . ?
C8 C10 C11 C12 -124.2(6) . . . . ?
C15 C10 C11 C12 -1.3(7) . . . . ?
C9 C11 C12 C17 -59.6(8) . . . . ?
C10 C11 C12 C17 54.5(8) . . . . ?
C9 C11 C12 C13 -175.3(5) . . . . ?
C10 C11 C12 C13 -61.2(7) . . . . ?
C17 C12 C13 C19 59.6(7) . . . . ?
C11 C12 C13 C19 175.3(5) . . . . ?
C17 C12 C13 C14 -55.4(7) . . . . ?
C11 C12 C13 C14 60.4(6) . . . . ?
C12 C13 C14 C18 121.6(6) . . . . ?
C19 C13 C14 C18 1.3(7) . . . . ?
C12 C13 C14 C15 1.7(6) . . . . ?
C19 C13 C14 C15 -118.5(6) . . . . ?
C8 C10 C15 C16 65.0(7) . . . . ?
C11 C10 C15 C16 -52.6(7) . . . . ?
C8 C10 C15 C14 -178.7(5) . . . . ?
C11 C10 C15 C14 63.7(6) . . . . ?
C18 C14 C15 C16 -62.0(7) . . . . ?
C13 C14 C15 C16 53.3(7) . . . . ?
C18 C14 C15 C10 -179.3(4) . . . . ?
C13 C14 C15 C10 -64.1(5) . . . . ?
C10 C15 C16 C17 56.0(11) . . . . ?
C14 C15 C16 C17 -58.6(11) . . . . ?
C15 C16 C17 C12 1.4(14) . . . . ?
C13 C12 C17 C16 57.2(11) . . . . ?
C11 C12 C17 C16 -57.7(11) . . . . ?
C19 N2 C18 O11 177.2(8) . . . . ?
C20 N2 C18 O11 -2.5(13) . . . . ?
C19 N2 C18 C14 -1.3(9) . . . . ?
C20 N2 C18 C14 179.1(7) . . . . ?
C15 C14 C18 O11 -61.5(9) . . . . ?
C13 C14 C18 O11 -178.5(7) . . . . ?
C15 C14 C18 N2 116.9(6) . . . . ?
C13 C14 C18 N2 -0.2(7) . . . . ?
C18 N2 C19 O12 -178.3(8) . . . . ?
C20 N2 C19 O12 1.4(14) . . . . ?
C18 N2 C19 C13 2.2(10) . . . . ?
C20 N2 C19 C13 -178.1(7) . . . . ?
C12 C13 C19 O12 59.6(11) . . . . ?
C14 C13 C19 O12 178.4(8) . . . . ?
C12 C13 C19 N2 -121.0(7) . . . . ?
C14 C13 C19 N2 -2.1(8) . . . . ?
C18 N2 C20 C21 -78.1(10) . . . . ?
C19 N2 C20 C21 102.3(10) . . . . ?
C18 N2 C20 C25 102.4(8) . . . . ?
C19 N2 C20 C25 -77.2(10) . . . . ?
C25 C20 C21 C22 -1.9(13) . . . . ?
N2 C20 C21 C22 178.5(8) . . . . ?
C20 C21 C22 C23 1.7(14) . . . . ?
C21 C22 C23 C24 -0.2(13) . . . . ?
C21 C22 C23 C2M -176.3(10) . . . . ?
C22 C23 C24 C25 -1.0(10) . . . . ?
C2M C23 C24 C25 174.7(8) . . . . ?
C22 C23 C24 C26 -175.3(7) . . . . ?
C2M C23 C24 C26 0.4(12) . . . . ?
C21 C20 C25 C24 0.7(10) . . . . ?
N2 C20 C25 C24 -179.7(5) . . . . ?
C23 C24 C25 C20 0.8(9) . . . . ?
C26 C24 C25 C20 175.6(5) . . . . ?
Cu2 O5 C26 O6 -2.7(9) 3_656 . . . ?
Cu2 O5 C26 C24 179.8(4) 3_656 . . . ?
Cu1 O6 C26 O5 -3.5(8) 3_656 . . . ?
Cu1 O6 C26 C24 174.0(4) 3_656 . . . ?
C23 C24 C26 O5 164.9(6) . . . . ?
C25 C24 C26 O5 -9.4(8) . . . . ?
C23 C24 C26 O6 -12.9(9) . . . . ?
C25 C24 C26 O6 172.8(5) . . . . ?
Cu2 O3 C27 O4 4.7(8) . . . . ?
Cu2 O3 C27 C28 -175.8(3) . . . . ?
Cu1 O4 C27 O3 1.8(7) . . . . ?
Cu1 O4 C27 C28 -177.7(3) . . . . ?
O3 C27 C28 C33 2.9(6) . . . . ?
O4 C27 C28 C33 -177.5(5) . . . . ?
O3 C27 C28 C29 -176.9(5) . . . . ?
O4 C27 C28 C29 2.6(7) . . . . ?
C33 C28 C29 C30 1.8(8) . . . . ?
C27 C28 C29 C30 -178.4(5) . . . . ?
C33 C28 C29 C3M 179.9(6) . . . . ?
C27 C28 C29 C3M -0.3(9) . . . . ?
C28 C29 C30 C31 -1.7(10) . . . . ?
C3M C29 C30 C31 -180.0(7) . . . . ?
C29 C30 C31 C32 0.4(10) . . . . ?
C30 C31 C32 C33 1.0(9) . . . . ?
C30 C31 C32 N3 -178.2(5) . . . . ?
C34 N3 C32 C31 100.9(7) . . . . ?
C35 N3 C32 C31 -83.0(7) . . . . ?
C34 N3 C32 C33 -78.3(6) . . . . ?
C35 N3 C32 C33 97.8(6) . . . . ?
C29 C28 C33 C32 -0.5(7) . . . . ?
C27 C28 C33 C32 179.6(4) . . . . ?
C31 C32 C33 C28 -0.9(8) . . . . ?
N3 C32 C33 C28 178.3(5) . . . . ?
C35 N3 C34 O13 -175.9(5) . . . . ?
C32 N3 C34 O13 0.6(8) . . . . ?
C35 N3 C34 C36 3.0(6) . . . . ?
C32 N3 C34 C36 179.5(4) . . . . ?
C34 N3 C35 O14 177.3(6) . . . . ?
C32 N3 C35 O14 0.9(9) . . . . ?
C34 N3 C35 C37 -1.2(6) . . . . ?
C32 N3 C35 C37 -177.6(5) . . . . ?
O13 C34 C36 C37 175.4(5) . . . . ?
N3 C34 C36 C37 -3.5(5) . . . . ?
O13 C34 C36 C41 56.6(7) . . . . ?
N3 C34 C36 C41 -122.2(4) . . . . ?
O14 C35 C37 C36 -179.5(6) . . . . ?
N3 C35 C37 C36 -1.1(6) . . . . ?
O14 C35 C37 C38 -60.9(8) . . . . ?
N3 C35 C37 C38 117.6(5) . . . . ?
C34 C36 C37 C35 2.7(5) . . . . ?
C41 C36 C37 C35 122.0(4) . . . . ?
C34 C36 C37 C38 -118.6(4) . . . . ?
C41 C36 C37 C38 0.7(5) . . . . ?
C35 C37 C38 C43 -61.6(5) . . . . ?
C36 C37 C38 C43 54.1(5) . . . . ?
C35 C37 C38 C39 -179.3(4) . . . . ?
C36 C37 C38 C39 -63.6(5) . . . . ?
C43 C38 C39 C44 64.3(5) . . . . ?
C37 C38 C39 C44 -178.9(4) . . . . ?
C43 C38 C39 C40 -52.6(5) . . . . ?
C37 C38 C39 C40 64.2(5) . . . . ?
C44 C39 C40 C45 -3.4(5) . . . . ?
C38 C39 C40 C45 118.2(4) . . . . ?
C44 C39 C40 C41 -123.1(4) . . . . ?
C38 C39 C40 C41 -1.6(5) . . . . ?
C45 C40 C41 C42 -60.3(5) . . . . ?
C39 C40 C41 C42 54.6(5) . . . . ?
C45 C40 C41 C36 -175.7(4) . . . . ?
C39 C40 C41 C36 -60.9(5) . . . . ?
C34 C36 C41 C42 62.1(5) . . . . ?
C37 C36 C41 C42 -54.2(5) . . . . ?
C34 C36 C41 C40 177.8(4) . . . . ?
C37 C36 C41 C40 61.5(5) . . . . ?
C40 C41 C42 C43 -57.3(6) . . . . ?
C36 C41 C42 C43 56.2(6) . . . . ?
C41 C42 C43 C38 1.0(7) . . . . ?
C37 C38 C43 C42 -58.3(6) . . . . ?
C39 C38 C43 C42 55.9(6) . . . . ?
C45 N4 C44 O16 -175.2(5) . . . . ?
C46 N4 C44 O16 5.9(8) . . . . ?
C45 N4 C44 C39 4.4(6) . . . . ?
C46 N4 C44 C39 -174.5(4) . . . . ?
C40 C39 C44 O16 179.3(5) . . . . ?
C38 C39 C44 O16 60.6(7) . . . . ?
C40 C39 C44 N4 -0.3(5) . . . . ?
C38 C39 C44 N4 -119.0(4) . . . . ?
C44 N4 C45 O15 173.3(5) . . . . ?
C46 N4 C45 O15 -7.8(8) . . . . ?
C44 N4 C45 C40 -6.8(6) . . . . ?
C46 N4 C45 C40 172.1(4) . . . . ?
C39 C40 C45 O15 -174.1(5) . . . . ?
C41 C40 C45 O15 -55.2(7) . . . . ?
C39 C40 C45 N4 6.0(5) . . . . ?
C41 C40 C45 N4 124.9(4) . . . . ?
C45 N4 C46 C47 -113.2(6) . . . . ?
C44 N4 C46 C47 65.5(7) . . . . ?
C45 N4 C46 C51 68.7(7) . . . . ?
C44 N4 C46 C51 -112.5(5) . . . . ?
C51 C46 C47 C48 -0.3(8) . . . . ?
N4 C46 C47 C48 -178.4(5) . . . . ?
C46 C47 C48 C49 1.7(10) . . . . ?
C47 C48 C49 C50 -2.6(9) . . . . ?
C47 C48 C49 C4M 174.7(7) . . . . ?
C48 C49 C50 C51 2.2(8) . . . . ?
C4M C49 C50 C51 -174.9(6) . . . . ?
C48 C49 C50 C52 178.5(5) . . . . ?
C4M C49 C50 C52 1.4(9) . . . . ?
C47 C46 C51 C50 0.0(7) . . . . ?
N4 C46 C51 C50 178.1(4) . . . . ?
C49 C50 C51 C46 -1.0(8) . . . . ?
C52 C50 C51 C46 -177.5(4) . . . . ?
Cu1 O8 C52 O7 5.1(8) 3_656 . . . ?
Cu1 O8 C52 C50 -175.1(3) 3_656 . . . ?
Cu2 O7 C52 O8 -10.6(10) 3_656 . . . ?
Cu2 O7 C52 C50 169.6(4) 3_656 . . . ?
C51 C50 C52 O8 -173.0(5) . . . . ?
C49 C50 C52 O8 10.6(8) . . . . ?
C51 C50 C52 O7 6.8(7) . . . . ?
C49 C50 C52 O7 -169.6(6) . . . . ?
O4S C10S N3S C11S -172(3) . . . . ?
C12S C10S N3S C11S -5(4) . . . . ?
O4S C10S N3S C9S 19(4) . . . . ?
C12S C10S N3S C9S -174(2) . . . . ?
O4T C10T N3T C12T -2(6) . . . . ?
C9T C10T N3T C12T -153(4) . . . . ?
O4T C10T N3T C11T 154(3) . . . . ?
C9T C10T N3T C11T 4(5) . . . . ?
O8S C22S N8S C24S -32(11) . . . . ?
C21S C22S N8S C24S -174(5) . . . . ?
O8S C22S N8S C23S 128(8) . . . . ?
C21S C22S N8S C23S -14(11) . . . . ?
O2 C1 C2A C3A 9.8(12) . . . . ?
O1 C1 C2A C3A -166.4(8) . . . . ?
O2 C1 C2A C7A -166.1(7) . . . . ?
O1 C1 C2A C7A 17.7(12) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C1 C2A C3A C4A -175.5(13) . . . . ?
C9 N1 C4A C3A 61.0(16) . . . . ?
C8 N1 C4A C3A -111.1(13) . . . . ?
C9 N1 C4A C5A -115.4(10) . . . . ?
C8 N1 C4A C5A 72.4(12) . . . . ?
C2A C3A C4A N1 -176.1(16) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
N1 C4A C5A C6A 176.9(13) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C1 C2A C7A C6A 176.3(11) . . . . ?

_refine_diff_density_max         1.627
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.190

