# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_cu10sq
_database_code_depnum_ccdc_archive 'CCDC 1055293'
_audit_update_record             
;
2015-06-17 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Cu10]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H60 Cl4 Cu10 N12 O38'
_chemical_formula_weight         2502.54
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   23.6341(10)
_cell_length_b                   25.5162(8)
_cell_length_c                   16.5739(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.244(5)
_cell_angle_gamma                90.00
_cell_volume                     9687.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    154.0(8)
_cell_measurement_reflns_used    5273
_cell_measurement_theta_min      3.2170
_cell_measurement_theta_max      28.2230
_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5000
_exptl_absorpt_coefficient_mu    2.348
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_reflns_number            39154
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         25.35
_diffrn_orient_matrix_UB_11      0.0119887000
_diffrn_orient_matrix_UB_12      -0.0206454000
_diffrn_orient_matrix_UB_21      0.0280647000
_diffrn_orient_matrix_UB_22      0.0054778000
_diffrn_orient_matrix_UB_23      -0.0061237000
_diffrn_orient_matrix_UB_31      0.0052510000
_diffrn_orient_matrix_UB_32      0.0177845000
_diffrn_orient_matrix_UB_33      0.0339129000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00    7.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.1728  -77.0000   60.0000 75
  
#__ type_ start__ end____ width___ exp.time_
  2 omega   59.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   57.0000    0.0000 29
  
#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   67.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341  -99.0000 -120.0000 91
  
#__ type_ start__ end____ width___ exp.time_
  4 omega   11.00   43.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   57.0000   30.0000 32
  
#__ type_ start__ end____ width___ exp.time_
  5 omega   63.00   93.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   57.0000   30.0000 30
  
#__ type_ start__ end____ width___ exp.time_
  6 omega   25.00   91.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   77.0000  120.0000 66
  
#__ type_ start__ end____ width___ exp.time_
  7 omega   59.00   92.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   57.0000  -90.0000 33
  
#__ type_ start__ end____ width___ exp.time_
  8 omega   11.00   46.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -       24.7341   57.0000    0.0000 35
  
;
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      154.0(8)
_reflns_number_total             8858
_reflns_number_gt                5297
_reflns_threshold_expression     >2sigma(I)
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick,1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0616P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8858
_refine_ls_number_parameters     621
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.12107(4) 0.21846(3) 0.77908(6) 0.0193(2) Uani 1 1 d . . .
Cu2 Cu 0.10079(4) 0.34476(3) 0.81860(6) 0.0206(2) Uani 1 1 d . . .
Cu3 Cu -0.01932(4) 0.30334(3) 0.86981(6) 0.0219(2) Uani 1 1 d . . .
Cu4 Cu -0.04647(4) 0.42532(4) 0.90470(6) 0.0258(3) Uani 1 1 d . . .
Cu5 Cu -0.17183(4) 0.28359(4) 0.85511(6) 0.0229(2) Uani 1 1 d . . .
Cl1 Cl 0.07345(9) 0.35162(8) 1.04620(14) 0.0377(6) Uani 1 1 d . . .
Cl2A Cl 0.16507(14) -0.01946(13) 0.7047(2) 0.0352(10) Uiso 0.671(6) 1 d PD A 1
Cl2B Cl 0.1430(4) -0.0335(3) 0.7392(5) 0.057(3) Uiso 0.329(6) 1 d PD A 2
O1 O 0.1616(3) 0.2357(2) 0.5288(4) 0.0425(16) Uani 1 1 d . . .
O2 O 0.1437(2) 0.21596(18) 0.6748(3) 0.0193(11) Uani 1 1 d . . .
O3 O 0.2118(2) 0.2024(2) 0.8582(3) 0.0284(13) Uani 1 1 d . . .
O4 O 0.15613(19) 0.29084(18) 0.8050(3) 0.0203(12) Uani 1 1 d . . .
O5 O 0.0470(2) 0.29123(17) 0.8266(3) 0.0212(12) Uani 1 1 d . . .
O6 O -0.0175(2) 0.22838(19) 0.8845(3) 0.0239(12) Uani 1 1 d . . .
O7 O -0.0094(2) 0.37613(19) 0.8519(3) 0.0282(13) Uani 1 1 d . . .
O8 O 0.0117(2) 0.47194(19) 0.8796(3) 0.0273(13) Uani 1 1 d . . .
O9 O -0.0973(2) 0.32119(19) 0.8828(4) 0.0293(13) Uani 1 1 d . . .
O10 O -0.1988(2) 0.3464(2) 0.8917(3) 0.0323(14) Uani 1 1 d . . .
O11 O -0.2522(2) 0.2615(2) 0.8062(3) 0.0290(13) Uani 1 1 d . . .
H11A H -0.2838 0.2835 0.8101 0.035 Uiso 1 1 calc R . .
H11B H -0.2597 0.2287 0.7784 0.035 Uiso 1 1 calc R . .
O16 O 0.1045(3) 0.3407(2) 1.1299(4) 0.0470(17) Uani 1 1 d . . .
O17 O 0.0301(3) 0.3119(2) 1.0169(4) 0.0413(16) Uani 1 1 d . . .
O18 O 0.0443(3) 0.4020(2) 1.0432(4) 0.0502(18) Uani 1 1 d . . .
O19 O 0.1143(3) 0.3538(2) 0.9953(4) 0.0443(16) Uani 1 1 d . . .
O12A O 0.1909(4) -0.0657(3) 0.7505(6) 0.042(3) Uiso 0.671(6) 1 d PD A 1
O13A O 0.1896(5) 0.0266(4) 0.7498(7) 0.051(3) Uiso 0.671(6) 1 d PD A 1
O14A O 0.1027(4) -0.0220(7) 0.6975(10) 0.081(5) Uiso 0.671(6) 1 d PD A 1
O15A O 0.1799(4) -0.0197(3) 0.6257(5) 0.044(3) Uiso 0.671(6) 1 d PD A 1
O12B O 0.1645(11) -0.0780(7) 0.7030(15) 0.079(8) Uiso 0.329(6) 1 d PD A 2
O13B O 0.1801(8) 0.0120(6) 0.7593(13) 0.034(6) Uiso 0.329(6) 1 d PD A 2
O14B O 0.0942(6) -0.0189(8) 0.6730(10) 0.027(6) Uiso 0.329(6) 1 d PD A 2
O15B O 0.1241(9) -0.0519(9) 0.8109(11) 0.076(7) Uiso 0.329(6) 1 d PD A 2
N1 N 0.0959(2) 0.1454(2) 0.7737(4) 0.0189(14) Uani 1 1 d . . .
N2 N 0.0645(2) 0.2386(2) 0.8375(4) 0.0163(13) Uani 1 1 d . . .
N3 N 0.1577(3) 0.4000(2) 0.8170(4) 0.0257(15) Uani 1 1 d . . .
N4 N 0.0425(3) 0.3946(2) 0.8322(4) 0.0226(15) Uani 1 1 d . . .
N5 N -0.0815(3) 0.4793(3) 0.9601(4) 0.0367(18) Uani 1 1 d . . .
H5A H -0.0602 0.4806 1.0146 0.044 Uiso 1 1 calc R . .
H5B H -0.0759 0.5109 0.9364 0.044 Uiso 1 1 calc R . .
N6 N -0.1043(3) 0.3736(2) 0.9082(4) 0.0238(15) Uani 1 1 d . . .
C2 C 0.1397(4) 0.1861(3) 0.5385(5) 0.034(2) Uani 1 1 d . . .
C3 C 0.1286(3) 0.1488(3) 0.4779(5) 0.030(2) Uani 1 1 d . . .
H3 H 0.1338 0.1562 0.4240 0.036 Uiso 1 1 calc R . .
C4 C 0.1093(4) 0.0994(3) 0.4962(5) 0.035(2) Uani 1 1 d . . .
H4 H 0.1021 0.0727 0.4550 0.042 Uiso 1 1 calc R . .
C5 C 0.1009(3) 0.0897(3) 0.5723(5) 0.031(2) Uani 1 1 d . . .
H3B H 0.0886 0.0557 0.5841 0.038 Uiso 1 1 calc R . .
C6 C 0.1099(3) 0.1280(3) 0.6348(5) 0.0193(17) Uani 1 1 d . . .
C7 C 0.1311(3) 0.1780(3) 0.6175(5) 0.0214(17) Uani 1 1 d . . .
C8 C 0.0936(3) 0.1145(3) 0.7109(5) 0.0212(17) Uani 1 1 d . . .
H8 H 0.0800 0.0798 0.7152 0.025 Uiso 1 1 calc R . .
C9 C 0.0789(3) 0.1246(3) 0.8448(5) 0.0187(17) Uani 1 1 d . . .
C10 C 0.0974(3) 0.0754(3) 0.8719(5) 0.0264(19) Uani 1 1 d . . .
H10 H 0.1193 0.0551 0.8422 0.032 Uiso 1 1 calc R . .
C11 C 0.0840(3) 0.0547(3) 0.9440(5) 0.033(2) Uani 1 1 d . . .
H11 H 0.0979 0.0209 0.9636 0.040 Uiso 1 1 calc R . .
C12 C 0.0512(4) 0.0829(3) 0.9860(6) 0.037(2) Uani 1 1 d . . .
H12 H 0.0418 0.0687 1.0341 0.045 Uiso 1 1 calc R . .
C13 C 0.0311(3) 0.1338(3) 0.9572(5) 0.031(2) Uani 1 1 d . . .
H13 H 0.0076 0.1533 0.9853 0.037 Uiso 1 1 calc R . .
C14 C 0.0459(3) 0.1546(3) 0.8880(5) 0.0197(17) Uani 1 1 d . . .
C15 C 0.0285(3) 0.2099(3) 0.8679(4) 0.0183(16) Uani 1 1 d . . .
C16 C 0.2420(3) 0.1535(3) 0.8748(6) 0.039(2) Uani 1 1 d . . .
H16A H 0.2754 0.1535 0.8495 0.059 Uiso 1 1 calc R . .
H16B H 0.2155 0.1248 0.8511 0.059 Uiso 1 1 calc R . .
H16C H 0.2559 0.1486 0.9351 0.059 Uiso 1 1 calc R . .
C17 C 0.2423(3) 0.2483(3) 0.8837(5) 0.0243(18) Uani 1 1 d . . .
C18 C 0.2969(3) 0.2490(3) 0.9303(5) 0.030(2) Uani 1 1 d . . .
H18 H 0.3158 0.2170 0.9502 0.036 Uiso 1 1 calc R . .
C19 C 0.3271(4) 0.2969(3) 0.9505(5) 0.040(2) Uani 1 1 d . . .
H19 H 0.3660 0.2981 0.9840 0.048 Uiso 1 1 calc R . .
C20 C 0.2971(4) 0.3424(3) 0.9191(5) 0.039(2) Uani 1 1 d . . .
H20 H 0.3168 0.3750 0.9299 0.047 Uiso 1 1 calc R . .
C21 C 0.2393(3) 0.3420(3) 0.8723(5) 0.0233(18) Uani 1 1 d . . .
C22 C 0.2120(3) 0.2940(3) 0.8539(5) 0.0239(18) Uani 1 1 d . . .
C23 C 0.2122(3) 0.3909(3) 0.8457(5) 0.0279(19) Uani 1 1 d . . .
H23 H 0.2375 0.4202 0.8497 0.034 Uiso 1 1 calc R . .
C24 C 0.1390(3) 0.4532(3) 0.7936(5) 0.0286(19) Uani 1 1 d . . .
C25 C 0.1731(4) 0.4822(3) 0.7516(5) 0.036(2) Uani 1 1 d . . .
H25 H 0.2056 0.4668 0.7365 0.043 Uiso 1 1 calc R . .
C26 C 0.1580(5) 0.5342(4) 0.7326(6) 0.049(3) Uani 1 1 d . . .
H26 H 0.1807 0.5546 0.7043 0.059 Uiso 1 1 calc R . .
C27 C 0.1124(4) 0.5557(4) 0.7533(6) 0.046(2) Uani 1 1 d . . .
H27 H 0.1028 0.5913 0.7396 0.056 Uiso 1 1 calc R . .
C28 C 0.0792(4) 0.5274(3) 0.7936(5) 0.036(2) Uani 1 1 d . . .
H28 H 0.0479 0.5440 0.8100 0.044 Uiso 1 1 calc R . .
C29 C 0.0901(3) 0.4753(3) 0.8112(5) 0.030(2) Uani 1 1 d . . .
C30 C 0.0467(3) 0.4456(3) 0.8460(5) 0.0256(19) Uani 1 1 d . . .
C31 C -0.1432(3) 0.4769(3) 0.9614(5) 0.0240(18) Uani 1 1 d . . .
C32 C -0.1671(4) 0.5234(3) 0.9827(5) 0.035(2) Uani 1 1 d . . .
H32 H -0.1438 0.5541 0.9952 0.042 Uiso 1 1 calc R . .
C33 C -0.2260(3) 0.5244(3) 0.9855(5) 0.032(2) Uani 1 1 d . . .
H33 H -0.2427 0.5556 1.0006 0.038 Uiso 1 1 calc R . .
C34 C -0.2594(3) 0.4798(3) 0.9661(5) 0.032(2) Uani 1 1 d . . .
H34 H -0.2992 0.4801 0.9683 0.038 Uiso 1 1 calc R . .
C35 C -0.2353(3) 0.4355(3) 0.9439(5) 0.033(2) Uani 1 1 d . . .
H35 H -0.2590 0.4052 0.9307 0.039 Uiso 1 1 calc R . .
C36 C -0.1774(3) 0.4328(3) 0.9398(5) 0.0252(18) Uani 1 1 d . . .
C37 C -0.1590(3) 0.3821(3) 0.9120(5) 0.0263(19) Uani 1 1 d . . .
C1A C 0.1866(7) 0.2457(7) 0.4620(10) 0.079(5) Uiso 0.70 1 d P . .
H1A1 H 0.2230 0.2258 0.4695 0.118 Uiso 0.70 1 calc PR . .
H1A2 H 0.1948 0.2832 0.4599 0.118 Uiso 0.70 1 calc PR . .
H1A3 H 0.1593 0.2350 0.4099 0.118 Uiso 0.70 1 calc PR . .
C1B C 0.1313(16) 0.2615(14) 0.452(2) 0.063(10) Uiso 0.30 1 d P . .
H1B1 H 0.1320 0.2387 0.4042 0.095 Uiso 0.30 1 calc PR . .
H1B2 H 0.1509 0.2947 0.4457 0.095 Uiso 0.30 1 calc PR . .
H1B3 H 0.0907 0.2685 0.4528 0.095 Uiso 0.30 1 calc PR . .
_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 N2 1.904(5) . ?
Cu1 O2 1.932(5) . ?
Cu1 N1 1.953(6) . ?
Cu1 O4 2.027(5) . ?
Cu1 O3 2.259(5) . ?
Cu2 O5 1.894(5) . ?
Cu2 N4 1.929(6) . ?
Cu2 O4 1.949(5) . ?
Cu2 N3 1.953(6) . ?
Cu3 O5 1.901(5) . ?
Cu3 O7 1.904(5) . ?
Cu3 O6 1.927(5) . ?
Cu3 O9 1.961(5) . ?
Cu3 O17 2.440(6) . ?
Cu4 O7 1.867(5) . ?
Cu4 N6 1.912(6) . ?
Cu4 O8 1.940(5) . ?
Cu4 N5 1.950(7) . ?
Cu5 O10 1.879(5) . ?
Cu5 O2 1.956(5) 2_556 ?
Cu5 O11 1.956(5) . ?
Cu5 O9 1.958(5) . ?
Cu5 O1 2.241(6) 2_556 ?
Cl1 O16 1.428(6) . ?
Cl1 O19 1.431(6) . ?
Cl1 O17 1.437(5) . ?
Cl1 O18 1.453(6) . ?
Cl2A O13A 1.435(8) . ?
Cl2A O15A 1.436(7) . ?
Cl2A O14A 1.451(9) . ?
Cl2A O12A 1.454(7) . ?
Cl2B O14B 1.431(10) . ?
Cl2B O12B 1.435(10) . ?
Cl2B O13B 1.444(10) . ?
Cl2B O15B 1.445(10) . ?
O1 C2 1.393(9) . ?
O1 C1A 1.400(16) . ?
O1 C1B 1.46(3) . ?
O1 Cu5 2.241(6) 2_556 ?
O2 C7 1.338(8) . ?
O2 Cu5 1.956(5) 2_556 ?
O3 C17 1.385(9) . ?
O3 C16 1.430(8) . ?
O4 C22 1.370(8) . ?
O5 N2 1.404(7) . ?
O6 C15 1.276(8) . ?
O7 N4 1.425(7) . ?
O8 C30 1.293(9) . ?
O9 N6 1.423(7) . ?
O10 C37 1.293(9) . ?
O11 H11A 0.9500 . ?
O11 H11B 0.9500 . ?
N1 C8 1.295(9) . ?
N1 C9 1.437(9) . ?
N2 C15 1.313(8) . ?
N3 C23 1.279(9) . ?
N3 C24 1.450(10) . ?
N4 C30 1.320(9) . ?
N5 C31 1.465(9) . ?
N5 H5A 0.9200 . ?
N5 H5B 0.9200 . ?
N6 C37 1.328(9) . ?
C2 C3 1.362(10) . ?
C2 C7 1.388(11) . ?
C3 C4 1.398(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.348(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(10) . ?
C5 H3B 0.9500 . ?
C6 C7 1.426(10) . ?
C6 C8 1.448(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(10) . ?
C9 C14 1.408(10) . ?
C10 C11 1.413(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.483(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.333(10) . ?
C17 C22 1.393(11) . ?
C18 C19 1.413(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(10) . ?
C21 C23 1.422(11) . ?
C23 H23 0.9500 . ?
C24 C29 1.380(11) . ?
C24 C25 1.399(10) . ?
C25 C26 1.388(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.329(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.356(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.500(10) . ?
C31 C36 1.380(10) . ?
C31 C32 1.397(10) . ?
C32 C33 1.403(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.356(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.473(10) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 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
N2 Cu1 O2 147.9(2) . . ?
N2 Cu1 N1 92.1(2) . . ?
O2 Cu1 N1 94.4(2) . . ?
N2 Cu1 O4 87.0(2) . . ?
O2 Cu1 O4 91.8(2) . . ?
N1 Cu1 O4 169.8(2) . . ?
N2 Cu1 O3 116.0(2) . . ?
O2 Cu1 O3 94.7(2) . . ?
N1 Cu1 O3 95.1(2) . . ?
O4 Cu1 O3 76.25(18) . . ?
O5 Cu2 N4 87.5(2) . . ?
O5 Cu2 O4 88.9(2) . . ?
N4 Cu2 O4 176.4(2) . . ?
O5 Cu2 N3 176.9(2) . . ?
N4 Cu2 N3 92.3(2) . . ?
O4 Cu2 N3 91.4(2) . . ?
O5 Cu3 O7 87.4(2) . . ?
O5 Cu3 O6 83.75(19) . . ?
O7 Cu3 O6 171.0(2) . . ?
O5 Cu3 O9 164.3(2) . . ?
O7 Cu3 O9 86.9(2) . . ?
O6 Cu3 O9 102.1(2) . . ?
O5 Cu3 O17 98.9(2) . . ?
O7 Cu3 O17 91.2(2) . . ?
O6 Cu3 O17 88.4(2) . . ?
O9 Cu3 O17 95.8(2) . . ?
O7 Cu4 N6 88.3(2) . . ?
O7 Cu4 O8 82.7(2) . . ?
N6 Cu4 O8 168.6(2) . . ?
O7 Cu4 N5 176.8(2) . . ?
N6 Cu4 N5 94.9(3) . . ?
O8 Cu4 N5 94.2(2) . . ?
O10 Cu5 O2 175.7(2) . 2_556 ?
O10 Cu5 O11 90.5(2) . . ?
O2 Cu5 O11 89.8(2) 2_556 . ?
O10 Cu5 O9 82.1(2) . . ?
O2 Cu5 O9 98.6(2) 2_556 . ?
O11 Cu5 O9 164.6(2) . . ?
O10 Cu5 O1 99.3(2) . 2_556 ?
O2 Cu5 O1 76.4(2) 2_556 2_556 ?
O11 Cu5 O1 95.0(2) . 2_556 ?
O9 Cu5 O1 99.5(2) . 2_556 ?
O16 Cl1 O19 108.7(4) . . ?
O16 Cl1 O17 110.1(4) . . ?
O19 Cl1 O17 110.8(4) . . ?
O16 Cl1 O18 109.4(4) . . ?
O19 Cl1 O18 109.2(4) . . ?
O17 Cl1 O18 108.6(4) . . ?
O13A Cl2A O15A 108.7(6) . . ?
O13A Cl2A O14A 110.6(9) . . ?
O15A Cl2A O14A 113.3(7) . . ?
O13A Cl2A O12A 109.2(7) . . ?
O15A Cl2A O12A 107.9(6) . . ?
O14A Cl2A O12A 107.1(8) . . ?
O14B Cl2B O12B 100.7(15) . . ?
O14B Cl2B O13B 107.3(13) . . ?
O12B Cl2B O13B 118.4(14) . . ?
O14B Cl2B O15B 111.2(13) . . ?
O12B Cl2B O15B 107.4(15) . . ?
O13B Cl2B O15B 111.4(14) . . ?
C2 O1 C1A 119.8(9) . . ?
C2 O1 C1B 113.2(15) . . ?
C1A O1 C1B 55.6(14) . . ?
C2 O1 Cu5 111.2(5) . 2_556 ?
C1A O1 Cu5 127.0(8) . 2_556 ?
C1B O1 Cu5 115.7(15) . 2_556 ?
C7 O2 Cu1 126.6(4) . . ?
C7 O2 Cu5 119.3(4) . 2_556 ?
Cu1 O2 Cu5 112.6(2) . 2_556 ?
C17 O3 C16 118.8(6) . . ?
C17 O3 Cu1 111.8(4) . . ?
C16 O3 Cu1 128.9(5) . . ?
C22 O4 Cu2 117.8(4) . . ?
C22 O4 Cu1 117.5(4) . . ?
Cu2 O4 Cu1 114.6(2) . . ?
N2 O5 Cu2 121.1(4) . . ?
N2 O5 Cu3 110.6(4) . . ?
Cu2 O5 Cu3 122.6(2) . . ?
C15 O6 Cu3 109.5(4) . . ?
N4 O7 Cu4 114.5(4) . . ?
N4 O7 Cu3 120.3(4) . . ?
Cu4 O7 Cu3 119.5(3) . . ?
C30 O8 Cu4 109.6(5) . . ?
N6 O9 Cu5 111.5(4) . . ?
N6 O9 Cu3 115.5(4) . . ?
Cu5 O9 Cu3 132.5(3) . . ?
C37 O10 Cu5 113.8(5) . . ?
Cu5 O11 H11A 120.0 . . ?
Cu5 O11 H11B 120.0 . . ?
H11A O11 H11B 120.0 . . ?
Cl1 O17 Cu3 121.8(3) . . ?
C8 N1 C9 118.1(6) . . ?
C8 N1 Cu1 124.7(5) . . ?
C9 N1 Cu1 117.3(5) . . ?
C15 N2 O5 112.6(5) . . ?
C15 N2 Cu1 130.2(5) . . ?
O5 N2 Cu1 114.5(4) . . ?
C23 N3 C24 118.8(7) . . ?
C23 N3 Cu2 119.8(5) . . ?
C24 N3 Cu2 121.0(5) . . ?
C30 N4 O7 108.6(6) . . ?
C30 N4 Cu2 130.1(5) . . ?
O7 N4 Cu2 119.2(4) . . ?
C31 N5 Cu4 121.1(5) . . ?
C31 N5 H5A 107.1 . . ?
Cu4 N5 H5A 107.1 . . ?
C31 N5 H5B 107.1 . . ?
Cu4 N5 H5B 107.1 . . ?
H5A N5 H5B 106.8 . . ?
C37 N6 O9 110.7(6) . . ?
C37 N6 Cu4 126.8(5) . . ?
O9 N6 Cu4 120.3(4) . . ?
C3 C2 C7 123.1(8) . . ?
C3 C2 O1 124.1(8) . . ?
C7 C2 O1 112.9(7) . . ?
C2 C3 C4 118.9(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 122.2(8) . . ?
C4 C5 H3B 118.9 . . ?
C6 C5 H3B 118.9 . . ?
C5 C6 C7 118.2(7) . . ?
C5 C6 C8 117.0(7) . . ?
C7 C6 C8 124.7(7) . . ?
O2 C7 C2 120.2(7) . . ?
O2 C7 C6 122.2(7) . . ?
C2 C7 C6 117.6(7) . . ?
N1 C8 C6 126.1(7) . . ?
N1 C8 H8 117.0 . . ?
C6 C8 H8 117.0 . . ?
C10 C9 C14 120.3(7) . . ?
C10 C9 N1 118.4(7) . . ?
C14 C9 N1 121.2(6) . . ?
C9 C10 C11 120.0(7) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.4(7) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.6(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.8(8) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 119.8(7) . . ?
C13 C14 C15 116.1(7) . . ?
C9 C14 C15 124.0(7) . . ?
O6 C15 N2 122.9(7) . . ?
O6 C15 C14 120.4(6) . . ?
N2 C15 C14 116.6(6) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 O3 123.1(7) . . ?
C18 C17 C22 122.3(7) . . ?
O3 C17 C22 114.6(7) . . ?
C17 C18 C19 120.7(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 116.8(8) . . ?
C20 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C19 C20 C21 122.8(8) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C22 C21 C20 117.9(8) . . ?
C22 C21 C23 124.0(7) . . ?
C20 C21 C23 118.2(7) . . ?
O4 C22 C21 120.7(7) . . ?
O4 C22 C17 119.8(7) . . ?
C21 C22 C17 119.5(7) . . ?
N3 C23 C21 127.6(7) . . ?
N3 C23 H23 116.2 . . ?
C21 C23 H23 116.2 . . ?
C29 C24 C25 120.3(8) . . ?
C29 C24 N3 122.7(7) . . ?
C25 C24 N3 117.0(7) . . ?
C26 C25 C24 118.1(8) . . ?
C26 C25 H25 121.0 . . ?
C24 C25 H25 121.0 . . ?
C27 C26 C25 121.0(8) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.8(9) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 121.4(9) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 118.2(8) . . ?
C28 C29 C30 117.5(8) . . ?
C24 C29 C30 124.3(7) . . ?
O8 C30 N4 123.9(7) . . ?
O8 C30 C29 118.2(7) . . ?
N4 C30 C29 117.4(7) . . ?
C36 C31 C32 120.7(7) . . ?
C36 C31 N5 123.5(7) . . ?
C32 C31 N5 115.7(7) . . ?
C31 C32 C33 119.3(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 119.6(7) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 122.7(7) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C31 C36 C35 117.8(7) . . ?
C31 C36 C37 126.8(7) . . ?
C35 C36 C37 115.4(7) . . ?
O10 C37 N6 121.7(7) . . ?
O10 C37 C36 116.7(7) . . ?
N6 C37 C36 121.6(7) . . ?
O1 C1A H1A1 109.5 . . ?
O1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
O1 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
O1 C1B H1B1 109.5 . . ?
O1 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
O1 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.144

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.760 0.250 430 103 ' '
2 1.000 0.260 0.250 430 103 ' '
3 0.500 0.240 0.750 430 103 ' '
4 1.000 0.740 0.750 430 103 ' '
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH '
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_c2c
_database_code_depnum_ccdc_archive 'CCDC 1055294'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            '[Cu14]'
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C61.5 H50 Br4 Cu7 N8 O20.8), 0.5(O2)'
_chemical_formula_sum            'C123 H101.17 Br8 Cu14 N16 O42.58'
_chemical_formula_weight         4013.52
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   47.208(3)
_cell_length_b                   16.6283(12)
_cell_length_c                   21.3697(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.2850(10)
_cell_angle_gamma                90
_cell_volume                     16728(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.723
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   DTABSCOR
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             7911
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56525
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12747
_reflns_number_total             19105
_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       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2014)
;
_computing_data_collection       
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2014)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'ShelXS2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         19105
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.058
_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)+(0.0759P)²+0.6691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1503
_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) groups, All O(H,H) groups
2. Restrained distances
 O99-H99
 0.85 with sigma of 0.01
 O104-H104
 0.85 with sigma of 0.01
 C100-H99
 1.967116 with sigma of 0.02
 Cu6-H99
 2.902776 with sigma of 0.02
 C105-H104
 1.88249 with sigma of 0.02
 Cu2-H104
 2.832376 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O104 \\sim O103 \\sim C105: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O73B \\sim O73A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Others
 Fixed Sof: Cu5B(0.5) C87B(0.5) H87B(0.5) C90B(0.5) H90B(0.5) C89B(0.5)
 H89B(0.5) O93B(0.5) C92B(0.5) C91B(0.5) Cu5A(0.5) O73A(0.5) O98(0.5) C92A(0.5)
 O93A(0.5) C86B(0.5) O104(0.5) H104(0.5) O96(0.5) C91A(0.5) C90A(0.5) H90A(0.5)
 C89A(0.5) H89A(0.5) C88A(0.5) H88A(0.5) C87A(0.5) H87A(0.5) C86A(0.5)
 O73B(0.5) C88B(0.5) H88B(0.5) O103(0.5) C105(0.5) H10H(0.5) H10I(0.5) H10J(0.5)
5.a Rotating group:
 O101(H10D,H10E), O102(H10F,H10G)
5.b Aromatic/amide H refined with riding coordinates:
 C87B(H87B), C90B(H90B), C89B(H89B), C37(H37), C62(H62), C19(H19), C84(H84),
 C55(H55), C67(H67), C58(H58), C44(H44), C17(H17), C41(H41), C68(H68), C22(H22),
  C77(H77), C80(H80), C23(H23), C34(H34), C25(H25), C14(H14), C47(H47),
 C46(H46), C66(H66), C65(H65), C90A(H90A), C89A(H89A), C88A(H88A), C87A(H87A),
 C45(H45), C24(H24), C88B(H88B)
5.c Fitted hexagon refined as free rotating group:
 C91A(C90A,C89A,C88A,C87A,C86A)
5.d Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C100(H10A,H10B,H10C), C11(H11A,H11B,H11C), C31(H31A,H31B,
 H31C), C52(H52A,H52B,H52C), C105(H10H,H10I,H10J)
;
_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
O99 O 0.06139(12) 0.8986(4) 0.4519(2) 0.0835(17) Uani 1 1 d D . . . .
H99 H 0.0565(16) 0.8627(13) 0.4782(15) 0.125 Uiso 1 1 d DR . . . .
C74 C 0.23804(13) 0.9210(3) 0.3316(3) 0.0477(15) Uani 1 1 d . . . . .
H74A H 0.2437 0.9177 0.2885 0.072 Uiso 1 1 calc GR . . . .
H74B H 0.2384 0.8671 0.3502 0.072 Uiso 1 1 calc GR . . . .
H74C H 0.2513 0.9559 0.3564 0.072 Uiso 1 1 calc GR . . . .
Cu5B Cu 0.02867(3) 0.97214(7) 0.29298(6) 0.0318(3) Uani 0.5 1 d . . P A 1
C87B C 0.1062(3) 1.2857(7) 0.3597(7) 0.034(4) Uiso 0.5 1 d . . P A 1
H87B H 0.1247 1.3015 0.3757 0.041 Uiso 0.5 1 calc R . P A 1
C100 C 0.0671(3) 0.9740(8) 0.4896(5) 0.143(5) Uani 1 1 d D . . . .
H10A H 0.0495 0.9929 0.5059 0.215 Uiso 1 1 calc GR . . . .
H10B H 0.0746 1.0156 0.4628 0.215 Uiso 1 1 calc GR . . . .
H10C H 0.0811 0.9626 0.5247 0.215 Uiso 1 1 calc GR . . . .
C90B C 0.0518(3) 1.2362(6) 0.3258(7) 0.054(4) Uani 0.5 1 d . . P A 1
H90B H 0.0327 1.2209 0.3140 0.064 Uiso 0.5 1 calc R . P A 1
C89B C 0.0578(3) 1.3167(7) 0.3438(5) 0.042(3) Uiso 0.5 1 d . . P A 1
H89B H 0.0426 1.3540 0.3447 0.050 Uiso 0.5 1 calc R . P A 1
O93B O 0.03837(16) 1.0840(4) 0.2843(4) 0.0423(19) Uani 0.5 1 d . . P A 1
C92B C 0.0643(2) 1.0937(6) 0.3095(7) 0.036(3) Uani 0.5 1 d . . P A 1
C91B C 0.0732(2) 1.1792(6) 0.3251(6) 0.031(3) Uani 0.5 1 d . . P A 1
Cu7 Cu 0.12108(2) 1.03776(3) 0.35086(3) 0.02521(13) Uani 1 1 d . . . . .
Cu2 Cu -0.11138(2) 0.74118(3) 0.30926(3) 0.02641(14) Uani 1 1 d D . . . .
Br57 Br 0.19264(2) 0.83871(4) 0.61245(3) 0.04320(15) Uani 1 1 d . . . . .
Br36 Br -0.21856(2) 0.73797(3) 0.04364(3) 0.04160(14) Uani 1 1 d . . . . .
Cu1 Cu -0.15217(2) 0.58499(3) 0.33442(3) 0.02809(14) Uani 1 1 d . . . . .
Cu4 Cu -0.01354(2) 0.80019(4) 0.32624(3) 0.03454(16) Uani 1 1 d . . . . .
Cu6 Cu 0.08116(2) 0.86851(3) 0.35906(3) 0.02801(14) Uani 1 1 d D . . . .
Cu3 Cu -0.05541(2) 0.62337(3) 0.34643(3) 0.03475(16) Uani 1 1 d . . . . .
Br79 Br 0.24840(2) 1.21652(4) 0.22861(3) 0.04857(16) Uani 1 1 d . . . . .
Br16 Br -0.25916(2) 0.48172(5) 0.55336(3) 0.0608(2) Uani 1 1 d . . . . .
Cu5A Cu 0.02764(3) 0.98278(7) 0.34883(6) 0.0299(3) Uani 0.5 1 d . . P A 2
O30 O -0.09486(7) 0.64399(18) 0.34234(16) 0.0319(8) Uani 1 1 d . . . . .
O40 O -0.14642(7) 0.68230(18) 0.28384(15) 0.0278(7) Uani 1 1 d . . . . .
O61 O 0.11498(7) 0.92814(18) 0.38741(15) 0.0285(7) Uani 1 1 d . . . . .
O110 O -0.04819(7) 0.73610(18) 0.32093(15) 0.0289(7) Uani 1 1 d . . . . .
O83 O 0.15994(7) 1.01420(19) 0.34218(15) 0.0286(7) Uiso 1 1 d . . . . .
N42 N -0.12708(9) 0.8391(2) 0.27101(18) 0.0253(8) Uani 1 1 d . . . . .
O71 O 0.01310(7) 0.7153(2) 0.32261(17) 0.0351(8) Uani 1 1 d . . . . .
O18 O -0.18837(7) 0.6223(2) 0.35691(16) 0.0348(8) Uani 1 1 d . . . . .
N29 N -0.11133(9) 0.5728(2) 0.34079(19) 0.0297(9) Uani 1 1 d . . . . .
O95 O 0.06675(7) 0.96674(19) 0.31861(17) 0.0350(8) Uani 1 1 d . . . . .
O12 O -0.23432(8) 0.6984(2) 0.38618(18) 0.0402(9) Uani 1 1 d . . . . .
N63 N 0.09962(8) 0.7642(2) 0.38172(19) 0.0279(9) Uani 1 1 d . . . . .
O53 O 0.13792(8) 1.04357(19) 0.45879(15) 0.0351(8) Uani 1 1 d . . . . .
O50 O -0.03962(8) 0.88704(19) 0.31874(17) 0.0369(8) Uani 1 1 d . . . . .
O28 O -0.06799(8) 0.5131(2) 0.35318(18) 0.0376(9) Uani 1 1 d . . . . .
N72 N 0.04548(9) 0.8162(3) 0.3296(2) 0.0409(11) Uani 1 1 d . . . . .
N20 N -0.15625(9) 0.4775(2) 0.36820(19) 0.0313(9) Uani 1 1 d . . . . .
N51 N -0.07246(9) 0.7866(2) 0.31647(19) 0.0293(9) Uani 1 1 d . . . . .
N94 N 0.08089(9) 1.0405(2) 0.3306(2) 0.0296(9) Uani 1 1 d . . . . .
O32 O -0.17427(8) 0.55928(19) 0.23138(16) 0.0337(8) Uani 1 1 d . . . . .
C37 C -0.18019(11) 0.7842(3) 0.1455(2) 0.0301(11) Uani 1 1 d . . . . .
H37 H -0.1813 0.8358 0.1264 0.036 Uiso 1 1 calc R . . . .
N85 N 0.12469(9) 1.1533(2) 0.33451(18) 0.0294(9) Uani 1 1 d . . . . .
C35 C -0.19534(10) 0.7209(3) 0.1189(2) 0.0320(11) Uani 1 1 d . . . . .
C62 C 0.11901(10) 0.7602(3) 0.4269(2) 0.0295(11) Uani 1 1 d . . . . .
H62 H 0.1247 0.7078 0.4403 0.035 Uiso 1 1 calc R . . . .
C19 C -0.17475(11) 0.4614(3) 0.4083(2) 0.0305(11) Uani 1 1 d . . . . .
H19 H -0.1732 0.4102 0.4281 0.037 Uiso 1 1 calc R . . . .
O73A O 0.01947(14) 0.8685(4) 0.3379(3) 0.0234(15) Uiso 0.5 1 d . U P A 2
C84 C 0.14729(11) 1.1827(3) 0.3110(2) 0.0301(11) Uiso 1 1 d . . . . .
H84 H 0.1463 1.2375 0.2984 0.036 Uiso 1 1 calc R . . . .
C55 C 0.16223(11) 0.9456(3) 0.5282(2) 0.0321(11) Uani 1 1 d . . . . .
H55 H 0.1721 0.9862 0.5523 0.039 Uiso 1 1 calc R . . . .
C33 C -0.17799(11) 0.6328(3) 0.2014(2) 0.0294(11) Uani 1 1 d . . . . .
C67 C 0.07421(13) 0.5430(3) 0.2979(2) 0.0401(13) Uani 1 1 d . . . . .
H67 H 0.0684 0.4927 0.2802 0.048 Uiso 1 1 calc R . . . .
C49 C -0.06557(11) 0.8623(3) 0.3159(2) 0.0307(11) Uani 1 1 d . . . . .
C64 C 0.09057(11) 0.6904(3) 0.3509(2) 0.0296(11) Uani 1 1 d . . . . .
C39 C -0.16205(10) 0.6959(3) 0.2307(2) 0.0248(10) Uani 1 1 d . . . . .
C21 C -0.13749(11) 0.4145(3) 0.3523(2) 0.0282(11) Uani 1 1 d . . . . .
O75 O 0.21017(8) 0.9531(2) 0.33141(18) 0.0398(9) Uani 1 1 d . . . . .
C134 C -0.20394(11) 0.5872(3) 0.3986(2) 0.0330(11) Uani 1 1 d . . . . .
C81 C 0.17285(11) 1.1426(3) 0.3021(2) 0.0301(11) Uani 1 1 d . . . . .
C60 C 0.13021(10) 0.9065(3) 0.4397(2) 0.0262(10) Uani 1 1 d . . . . .
C27 C -0.09485(11) 0.5100(3) 0.3479(2) 0.0306(11) Uani 1 1 d . . . . .
C58 C 0.15133(10) 0.8061(3) 0.5122(2) 0.0326(12) Uani 1 1 d . . . . .
H58 H 0.1535 0.7518 0.5254 0.039 Uiso 1 1 calc R . . . .
C18 C -0.19741(11) 0.5125(3) 0.4261(2) 0.0325(11) Uani 1 1 d . . . . .
C13 C -0.22870(11) 0.6272(3) 0.4160(3) 0.0337(12) Uani 1 1 d . . . . .
C38 C -0.16304(11) 0.7717(3) 0.2012(2) 0.0304(11) Uani 1 1 d . . . . .
C54 C 0.14422(11) 0.9660(3) 0.4770(2) 0.0326(12) Uani 1 1 d . . . . .
C44 C -0.13618(13) 0.9767(3) 0.3025(2) 0.0349(12) Uani 1 1 d . . . . .
H44 H -0.1558 0.9686 0.2904 0.042 Uiso 1 1 calc R . . . .
C17 C -0.21425(12) 0.4811(3) 0.4729(2) 0.0381(12) Uani 1 1 d . . . . .
H17 H -0.2098 0.4306 0.4919 0.046 Uiso 1 1 calc R . . . .
O98 O 0.01034(15) 0.9965(4) 0.2381(3) 0.0358(16) Uiso 0.5 1 d . . P B 2
C41 C -0.14764(11) 0.8408(3) 0.2266(2) 0.0282(11) Uani 1 1 d . . . . .
H41 H -0.1529 0.8919 0.2096 0.034 Uiso 1 1 calc R . . . .
C26 C -0.10879(11) 0.4291(3) 0.3434(2) 0.0304(11) Uani 1 1 d . . . . .
C82 C 0.17859(11) 1.0612(3) 0.3190(2) 0.0278(10) Uani 1 1 d . . . . .
C68 C 0.05468(12) 0.6047(3) 0.3018(2) 0.0377(12) Uani 1 1 d . . . . .
H68 H 0.0355 0.5957 0.2867 0.045 Uiso 1 1 calc R . . . .
C15 C -0.23674(12) 0.5245(4) 0.4900(3) 0.0418(14) Uani 1 1 d . . . . .
C22 C -0.14825(12) 0.3363(3) 0.3436(2) 0.0332(12) Uani 1 1 d . . . . .
H22 H -0.1678 0.3262 0.3478 0.040 Uiso 1 1 calc R . . . .
O101 O -0.01659(8) 0.5874(2) 0.3368(2) 0.0596(13) Uani 1 1 d . . . . .
H10D H -0.0112 0.5535 0.3660 0.089 Uiso 1 1 d GR . . . .
H10E H -0.0052 0.6279 0.3393 0.089 Uiso 1 1 d GR . . . .
C77 C 0.22670(12) 1.0767(3) 0.2858(2) 0.0368(12) Uani 1 1 d . . . . .
H77 H 0.2450 1.0551 0.2808 0.044 Uiso 1 1 calc R . . . .
C56 C 0.16578(11) 0.8655(3) 0.5441(2) 0.0344(12) Uani 1 1 d . . . . .
C59 C 0.13294(10) 0.8256(3) 0.4590(2) 0.0291(11) Uani 1 1 d . . . . .
C76 C 0.20656(11) 1.0309(3) 0.3117(2) 0.0329(12) Uani 1 1 d . . . . .
C80 C 0.19447(11) 1.1884(3) 0.2745(2) 0.0339(12) Uani 1 1 d . . . . .
H80 H 0.1907 1.2422 0.2614 0.041 Uiso 1 1 calc R . . . .
C23 C -0.13067(13) 0.2743(3) 0.3291(3) 0.0382(13) Uani 1 1 d . . . . .
H23 H -0.1380 0.2211 0.3250 0.046 Uiso 1 1 calc R . . . .
C78 C 0.22025(11) 1.1557(3) 0.2667(2) 0.0341(12) Uani 1 1 d . . . . .
C48 C -0.08882(12) 0.9255(3) 0.3159(2) 0.0325(12) Uani 1 1 d . . . . .
C69 C 0.06230(11) 0.6796(3) 0.3273(2) 0.0322(12) Uani 1 1 d . . . . .
C70 C 0.03900(12) 0.7405(3) 0.3272(2) 0.0355(12) Uani 1 1 d . . . . .
C11 C -0.25915(13) 0.7412(4) 0.4007(3) 0.0476(15) Uani 1 1 d . . . . .
H11A H -0.2609 0.7904 0.3754 0.071 Uiso 1 1 calc GR . . . .
H11B H -0.2577 0.7554 0.4453 0.071 Uiso 1 1 calc GR . . . .
H11C H -0.2759 0.7074 0.3913 0.071 Uiso 1 1 calc GR . . . .
C34 C -0.19435(10) 0.6444(3) 0.1458(2) 0.0303(11) Uani 1 1 d . . . . .
H34 H -0.2047 0.6011 0.1262 0.036 Uiso 1 1 calc R . . . .
C92A C 0.0638(2) 1.1049(6) 0.3494(6) 0.032(2) Uani 0.5 1 d . . P A 2
C25 C -0.09149(12) 0.3642(3) 0.3279(3) 0.0378(13) Uani 1 1 d . . . . .
H25 H -0.0719 0.3731 0.3224 0.045 Uiso 1 1 calc R . . . .
O93A O 0.03717(15) 1.0932(4) 0.3552(3) 0.0341(16) Uani 0.5 1 d . . P A 2
C14 C -0.24445(11) 0.5972(3) 0.4618(3) 0.0389(13) Uani 1 1 d . . . . .
H14 H -0.2605 0.6259 0.4741 0.047 Uiso 1 1 calc R . . . .
C47 C -0.07948(15) 0.9998(3) 0.3403(3) 0.0437(15) Uani 1 1 d . . . . .
H47 H -0.0600 1.0076 0.3538 0.052 Uiso 1 1 calc R . . . .
C46 C -0.09896(16) 1.0627(3) 0.3448(3) 0.0501(16) Uani 1 1 d . . . . .
H46 H -0.0928 1.1138 0.3603 0.060 Uiso 1 1 calc R . . . .
C66 C 0.10210(12) 0.5550(3) 0.3198(3) 0.0384(13) Uani 1 1 d . . . . .
H66 H 0.1157 0.5133 0.3174 0.046 Uiso 1 1 calc R . . . .
C43 C -0.11733(11) 0.9146(3) 0.2957(2) 0.0268(10) Uani 1 1 d . . . . .
C86B C 0.1014(2) 1.2059(7) 0.3362(6) 0.029(3) Uiso 0.5 1 d . . P A 1
O104 O -0.12264(16) 0.7808(4) 0.4033(3) 0.0216(15) Uani 0.5 1 d D U P C 1
H104 H -0.1389(8) 0.801(4) 0.4107(11) 0.032 Uiso 0.5 1 d DR . P D 1
O96 O -0.0077(2) 1.0036(5) 0.3879(5) 0.064(3) Uani 0.5 1 d . . P A 2
C65 C 0.10990(12) 0.6288(3) 0.3451(2) 0.0333(12) Uani 1 1 d . . . . .
H65 H 0.1292 0.6376 0.3591 0.040 Uiso 1 1 calc R . . . .
C31 C -0.19313(15) 0.4967(3) 0.2125(4) 0.063(2) Uani 1 1 d . . . . .
H31A H -0.1907 0.4520 0.2423 0.095 Uiso 1 1 calc GR . . . .
H31B H -0.1891 0.4782 0.1706 0.095 Uiso 1 1 calc GR . . . .
H31C H -0.2127 0.5165 0.2117 0.095 Uiso 1 1 calc GR . . . .
C91A C 0.07517(15) 1.1880(3) 0.3583(4) 0.027(3) Uani 0.5 1 d . . P A 2
C90A C 0.05520(12) 1.2442(4) 0.3746(4) 0.044(3) Uani 0.5 1 d G . P A 2
H90A H 0.0359 1.2287 0.3770 0.053 Uiso 0.5 1 calc R . P A 2
C89A C 0.06341(15) 1.3232(4) 0.3873(4) 0.048(3) Uiso 0.5 1 d G . P A 2
H89A H 0.0498 1.3616 0.3984 0.057 Uiso 0.5 1 calc R . P A 2
C88A C 0.09158(17) 1.3459(4) 0.3838(4) 0.041(3) Uiso 0.5 1 d G . P A 2
H88A H 0.0972 1.3998 0.3925 0.049 Uiso 0.5 1 calc R . P A 2
C87A C 0.11155(13) 1.2897(5) 0.3676(5) 0.046(6) Uiso 0.5 1 d G . P A 2
H87A H 0.1308 1.3052 0.3652 0.055 Uiso 0.5 1 calc R . P A 2
C86A C 0.10334(14) 1.2107(4) 0.3548(4) 0.027(3) Uiso 0.5 1 d G . P A 2
C45 C -0.12732(15) 1.0499(3) 0.3263(3) 0.0453(15) Uani 1 1 d . . . . .
H45 H -0.1407 1.0920 0.3301 0.054 Uiso 1 1 calc R . . . .
C52 C 0.15764(17) 1.1040(4) 0.4826(3) 0.065(2) Uani 1 1 d . . . . .
H52A H 0.1771 1.0867 0.4762 0.097 Uiso 1 1 calc GR . . . .
H52B H 0.1557 1.1117 0.5275 0.097 Uiso 1 1 calc GR . . . .
H52C H 0.1536 1.1547 0.4603 0.097 Uiso 1 1 calc GR . . . .
O102 O -0.04588(14) 0.6511(4) 0.4500(2) 0.0937(18) Uani 1 1 d . . . . .
H10F H -0.0302 0.6309 0.4767 0.140 Uiso 1 1 d GR . . . .
H10G H -0.0569 0.6853 0.4749 0.140 Uiso 1 1 d GR . . . .
C24 C -0.10258(13) 0.2885(3) 0.3205(3) 0.0405(14) Uani 1 1 d . . . . .
H24 H -0.0907 0.2455 0.3092 0.049 Uiso 1 1 calc R . . . .
O73B O 0.02192(15) 0.8616(4) 0.3137(3) 0.0255(16) Uiso 0.5 1 d . U P A 1
C88B C 0.0836(3) 1.3409(8) 0.3591(6) 0.050(3) Uiso 0.5 1 d . . P A 1
H88B H 0.0872 1.3956 0.3699 0.060 Uiso 0.5 1 calc R . P A 1
O97 O 0.0154(4) 1.0107(10) 0.3974(8) 0.072(8) Uani 0.300(17) 1 d . . . A 1
O103 O -0.1343(2) 0.7708(7) 0.3996(5) 0.051(3) Uiso 0.5 1 d . U P C 2
C105 C -0.1111(3) 0.7446(10) 0.4590(5) 0.084(6) Uani 0.5 1 d D U P C 1
H10H H -0.0913 0.7293 0.4541 0.125 Uiso 0.5 1 calc GR . P C 1
H10I H -0.1221 0.6965 0.4679 0.125 Uiso 0.5 1 calc GR . P C 1
H10J H -0.1117 0.7827 0.4939 0.125 Uiso 0.5 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O99 C100 1.503(13) . ?
O99 Cu6 2.311(5) . ?
C74 O75 1.420(6) . ?
Cu5B O93B 1.928(7) . ?
Cu5B O95 1.842(4) . ?
Cu5B O73B 1.922(7) . ?
Cu5B O97 2.447(16) . ?
C87B C86B 1.430(16) . ?
C87B C88B 1.407(17) . ?
C90B C89B 1.416(16) . ?
C90B C91B 1.385(15) . ?
C89B C88B 1.301(18) . ?
O93B C92B 1.310(14) . ?
C92B C91B 1.512(16) . ?
C92B N94 1.243(12) . ?
C91B C86B 1.410(15) . ?
Cu7 O61 2.012(3) . ?
Cu7 O83 1.899(3) . ?
Cu7 O53 2.385(3) . ?
Cu7 N94 1.915(4) . ?
Cu7 N85 1.963(4) . ?
Cu2 O30 1.907(3) . ?
Cu2 O40 1.964(3) . ?
Cu2 N42 1.943(4) . ?
Cu2 N51 1.982(4) . ?
Cu2 O104 2.217(7) . ?
Cu2 O103 2.337(11) . ?
Br57 C56 1.914(5) . ?
Br36 C35 1.899(5) . ?
Cu1 O40 1.976(3) . ?
Cu1 O18 1.913(3) . ?
Cu1 N29 1.933(4) . ?
Cu1 N20 1.943(4) . ?
Cu1 O32 2.403(4) . ?
Cu4 O110 1.948(3) . ?
Cu4 O71 1.895(4) . ?
Cu4 O50 1.897(4) . ?
Cu4 O73A 1.929(7) . ?
Cu4 O73B 1.997(7) . ?
Cu6 O61 1.938(3) . ?
Cu6 O95 1.947(3) . ?
Cu6 N63 1.984(4) . ?
Cu6 N72 1.957(4) . ?
Cu3 O30 1.889(3) . ?
Cu3 O110 1.989(3) . ?
Cu3 O28 1.936(3) . ?
Cu3 O101 1.953(4) . ?
Cu3 O102 2.272(5) . ?
Br79 C78 1.901(5) . ?
Br16 C15 1.917(5) . ?
Cu5A O95 2.019(4) . ?
Cu5A O73A 1.950(7) . ?
Cu5A O93A 1.893(6) . ?
Cu5A O96 1.950(9) . ?
O30 N29 1.416(5) . ?
O40 C39 1.327(6) . ?
O61 C60 1.332(5) . ?
O110 N51 1.418(5) . ?
O83 C82 1.302(5) . ?
N42 C41 1.306(6) . ?
N42 C43 1.426(6) . ?
O71 C70 1.290(6) . ?
O18 C134 1.332(6) . ?
N29 C27 1.304(6) . ?
O95 N94 1.411(5) . ?
O12 C13 1.361(6) . ?
O12 C11 1.425(6) . ?
N63 C62 1.281(6) . ?
N63 C64 1.443(6) . ?
O53 C54 1.373(6) . ?
O53 C52 1.437(7) . ?
O50 C49 1.289(6) . ?
O28 C27 1.265(6) . ?
N72 O73A 1.525(8) . ?
N72 C70 1.296(6) . ?
N72 O73B 1.366(8) . ?
N20 C19 1.297(6) . ?
N20 C21 1.429(6) . ?
N51 C49 1.301(6) . ?
N94 C92A 1.417(11) . ?
O32 C33 1.385(5) . ?
O32 C31 1.408(6) . ?
C37 C35 1.372(7) . ?
C37 C38 1.405(7) . ?
N85 C84 1.308(6) . ?
N85 C86B 1.406(11) . ?
N85 C86A 1.476(7) . ?
C35 C34 1.394(7) . ?
C62 C59 1.421(7) . ?
C19 C18 1.440(7) . ?
C84 C81 1.403(7) . ?
C55 C54 1.377(7) . ?
C55 C56 1.382(7) . ?
C33 C39 1.411(7) . ?
C33 C34 1.382(7) . ?
C67 C68 1.386(8) . ?
C67 C66 1.378(8) . ?
C49 C48 1.519(7) . ?
C64 C69 1.402(7) . ?
C64 C65 1.383(7) . ?
C39 C38 1.408(6) . ?
C21 C26 1.403(7) . ?
C21 C22 1.404(7) . ?
O75 C76 1.366(6) . ?
C134 C18 1.398(7) . ?
C134 C13 1.418(7) . ?
C81 C82 1.423(7) . ?
C81 C80 1.436(7) . ?
C60 C54 1.404(7) . ?
C60 C59 1.410(6) . ?
C27 C26 1.497(7) . ?
C58 C56 1.355(7) . ?
C58 C59 1.415(7) . ?
C18 C17 1.423(7) . ?
C13 C14 1.366(7) . ?
C38 C41 1.444(7) . ?
C44 C43 1.378(7) . ?
C44 C45 1.373(8) . ?
C17 C15 1.356(8) . ?
O98 O98 1.134(12) 2 ?
C26 C25 1.408(7) . ?
C82 C76 1.432(7) . ?
C68 C69 1.397(7) . ?
C15 C14 1.388(8) . ?
C22 C23 1.374(7) . ?
C77 C76 1.367(7) . ?
C77 C78 1.402(7) . ?
C80 C78 1.354(7) . ?
C23 C24 1.373(8) . ?
C48 C47 1.400(7) . ?
C48 C43 1.394(7) . ?
C69 C70 1.495(7) . ?
C92A O93A 1.287(13) . ?
C92A C91A 1.489(12) . ?
C25 C24 1.368(7) . ?
C47 C46 1.400(8) . ?
C46 C45 1.383(9) . ?
C66 C65 1.380(7) . ?
O104 C105 1.409(13) . ?
C91A C90A 1.3900 . ?
C91A C86A 1.3900 . ?
C90A C89A 1.3900 . ?
C89A C88A 1.3900 . ?
C88A C87A 1.3900 . ?
C87A C86A 1.3900 . ?

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
C100 O99 Cu6 124.9(5) . . ?
O93B Cu5B O97 85.0(5) . . ?
O95 Cu5B O93B 80.9(2) . . ?
O95 Cu5B O73B 93.4(2) . . ?
O95 Cu5B O97 93.0(5) . . ?
O73B Cu5B O93B 171.6(3) . . ?
O73B Cu5B O97 89.0(5) . . ?
C88B C87B C86B 120.1(15) . . ?
C91B C90B C89B 121.2(13) . . ?
C88B C89B C90B 121.8(12) . . ?
C92B O93B Cu5B 107.5(6) . . ?
O93B C92B C91B 116.2(10) . . ?
N94 C92B O93B 127.3(9) . . ?
N94 C92B C91B 115.6(10) . . ?
C90B C91B C92B 117.1(11) . . ?
C90B C91B C86B 117.6(10) . . ?
C86B C91B C92B 125.2(10) . . ?
O61 Cu7 O53 73.04(12) . . ?
O83 Cu7 O61 91.05(14) . . ?
O83 Cu7 O53 81.26(13) . . ?
O83 Cu7 N94 158.63(16) . . ?
O83 Cu7 N85 95.00(16) . . ?
N94 Cu7 O61 86.65(15) . . ?
N94 Cu7 O53 118.09(15) . . ?
N94 Cu7 N85 91.94(17) . . ?
N85 Cu7 O61 166.60(15) . . ?
N85 Cu7 O53 96.05(14) . . ?
O30 Cu2 O40 89.59(14) . . ?
O30 Cu2 N42 176.58(15) . . ?
O30 Cu2 N51 86.73(15) . . ?
O30 Cu2 O104 92.0(2) . . ?
O30 Cu2 O103 94.3(3) . . ?
O40 Cu2 N51 165.57(15) . . ?
O40 Cu2 O104 98.3(2) . . ?
O40 Cu2 O103 84.3(3) . . ?
N42 Cu2 O40 90.82(15) . . ?
N42 Cu2 N51 92.05(16) . . ?
N42 Cu2 O104 91.3(2) . . ?
N42 Cu2 O103 89.1(3) . . ?
N51 Cu2 O104 95.7(2) . . ?
N51 Cu2 O103 109.9(3) . . ?
O40 Cu1 O32 73.29(12) . . ?
O18 Cu1 O40 91.92(13) . . ?
O18 Cu1 N29 157.12(17) . . ?
O18 Cu1 N20 95.17(16) . . ?
O18 Cu1 O32 87.31(14) . . ?
N29 Cu1 O40 86.99(15) . . ?
N29 Cu1 N20 90.18(17) . . ?
N29 Cu1 O32 114.08(15) . . ?
N20 Cu1 O40 168.03(15) . . ?
N20 Cu1 O32 97.39(15) . . ?
O110 Cu4 O73B 168.8(2) . . ?
O71 Cu4 O110 98.46(14) . . ?
O71 Cu4 O50 172.63(16) . . ?
O71 Cu4 O73A 84.9(2) . . ?
O71 Cu4 O73B 79.0(2) . . ?
O50 Cu4 O110 82.80(14) . . ?
O50 Cu4 O73A 94.3(2) . . ?
O50 Cu4 O73B 98.3(2) . . ?
O73A Cu4 O110 174.8(2) . . ?
O61 Cu6 O99 89.82(17) . . ?
O61 Cu6 O95 87.81(14) . . ?
O61 Cu6 N63 91.96(15) . . ?
O61 Cu6 N72 175.58(16) . . ?
O95 Cu6 O99 92.8(2) . . ?
O95 Cu6 N63 166.91(16) . . ?
O95 Cu6 N72 88.05(16) . . ?
N63 Cu6 O99 100.3(2) . . ?
N72 Cu6 O99 88.8(2) . . ?
N72 Cu6 N63 92.42(17) . . ?
O30 Cu3 O110 90.28(13) . . ?
O30 Cu3 O28 82.46(14) . . ?
O30 Cu3 O101 168.57(18) . . ?
O30 Cu3 O102 97.5(2) . . ?
O110 Cu3 O102 92.86(18) . . ?
O28 Cu3 O110 166.65(15) . . ?
O28 Cu3 O101 90.74(15) . . ?
O28 Cu3 O102 99.16(18) . . ?
O101 Cu3 O110 94.51(14) . . ?
O101 Cu3 O102 92.6(2) . . ?
O73A Cu5A O95 90.6(2) . . ?
O93A Cu5A O95 86.2(2) . . ?
O93A Cu5A O73A 176.3(3) . . ?
O93A Cu5A O96 90.2(3) . . ?
O96 Cu5A O95 172.7(4) . . ?
O96 Cu5A O73A 93.2(3) . . ?
Cu3 O30 Cu2 123.05(16) . . ?
N29 O30 Cu2 119.4(3) . . ?
N29 O30 Cu3 112.8(3) . . ?
Cu2 O40 Cu1 113.85(17) . . ?
C39 O40 Cu2 123.7(3) . . ?
C39 O40 Cu1 121.2(3) . . ?
Cu6 O61 Cu7 118.72(17) . . ?
C60 O61 Cu7 119.1(3) . . ?
C60 O61 Cu6 120.3(3) . . ?
Cu4 O110 Cu3 131.30(18) . . ?
N51 O110 Cu4 110.5(2) . . ?
N51 O110 Cu3 115.0(2) . . ?
C82 O83 Cu7 126.8(3) . . ?
C41 N42 Cu2 124.3(3) . . ?
C41 N42 C43 116.8(4) . . ?
C43 N42 Cu2 118.7(3) . . ?
C70 O71 Cu4 112.6(3) . . ?
C134 O18 Cu1 125.0(3) . . ?
O30 N29 Cu1 117.2(3) . . ?
C27 N29 Cu1 132.5(3) . . ?
C27 N29 O30 110.2(4) . . ?
Cu5B O95 Cu6 118.28(17) . . ?
Cu6 O95 Cu5A 105.45(15) . . ?
N94 O95 Cu5B 116.7(3) . . ?
N94 O95 Cu6 120.3(3) . . ?
N94 O95 Cu5A 105.0(3) . . ?
C13 O12 C11 117.9(4) . . ?
C62 N63 Cu6 120.4(3) . . ?
C62 N63 C64 118.0(4) . . ?
C64 N63 Cu6 121.5(3) . . ?
C54 O53 Cu7 106.6(3) . . ?
C54 O53 C52 115.8(4) . . ?
C52 O53 Cu7 122.1(3) . . ?
C49 O50 Cu4 111.7(3) . . ?
C27 O28 Cu3 110.0(3) . . ?
O73A N72 Cu6 113.0(4) . . ?
C70 N72 Cu6 129.7(4) . . ?
C70 N72 O73A 111.6(5) . . ?
C70 N72 O73B 110.0(5) . . ?
O73B N72 Cu6 120.0(4) . . ?
C19 N20 Cu1 121.8(4) . . ?
C19 N20 C21 117.7(4) . . ?
C21 N20 Cu1 120.4(3) . . ?
O110 N51 Cu2 121.3(3) . . ?
C49 N51 Cu2 126.8(4) . . ?
C49 N51 O110 111.9(4) . . ?
C92B N94 Cu7 133.3(5) . . ?
C92B N94 O95 106.0(6) . . ?
O95 N94 Cu7 117.9(3) . . ?
O95 N94 C92A 115.9(6) . . ?
C92A N94 Cu7 122.0(5) . . ?
C33 O32 Cu1 107.4(3) . . ?
C33 O32 C31 117.6(4) . . ?
C31 O32 Cu1 128.0(3) . . ?
C35 C37 C38 119.2(5) . . ?
C84 N85 Cu7 121.2(3) . . ?
C84 N85 C86B 116.0(6) . . ?
C84 N85 C86A 117.8(5) . . ?
C86B N85 Cu7 121.7(5) . . ?
C86A N85 Cu7 120.7(4) . . ?
C37 C35 Br36 119.1(4) . . ?
C37 C35 C34 121.9(5) . . ?
C34 C35 Br36 119.0(4) . . ?
N63 C62 C59 127.0(5) . . ?
N20 C19 C18 127.1(5) . . ?
Cu4 O73A Cu5A 137.7(4) . . ?
N72 O73A Cu4 107.4(4) . . ?
N72 O73A Cu5A 114.5(4) . . ?
N85 C84 C81 127.6(5) . . ?
C54 C55 C56 119.3(5) . . ?
O32 C33 C39 114.0(4) . . ?
C34 C33 O32 124.4(4) . . ?
C34 C33 C39 121.5(4) . . ?
C66 C67 C68 119.6(5) . . ?
O50 C49 N51 123.1(5) . . ?
O50 C49 C48 117.6(4) . . ?
N51 C49 C48 119.2(5) . . ?
C69 C64 N63 120.9(4) . . ?
C65 C64 N63 119.7(5) . . ?
C65 C64 C69 119.4(5) . . ?
O40 C39 C33 119.8(4) . . ?
O40 C39 C38 122.2(4) . . ?
C38 C39 C33 118.0(5) . . ?
C26 C21 N20 121.8(4) . . ?
C22 C21 N20 119.1(5) . . ?
C22 C21 C26 119.1(5) . . ?
C76 O75 C74 116.8(4) . . ?
O18 C134 C18 123.8(5) . . ?
O18 C134 C13 118.4(4) . . ?
C18 C134 C13 117.8(5) . . ?
C84 C81 C82 124.5(4) . . ?
C84 C81 C80 116.7(5) . . ?
C82 C81 C80 118.8(5) . . ?
O61 C60 C54 119.2(4) . . ?
O61 C60 C59 122.3(4) . . ?
C54 C60 C59 118.5(4) . . ?
N29 C27 C26 117.1(5) . . ?
O28 C27 N29 124.3(4) . . ?
O28 C27 C26 118.3(4) . . ?
C56 C58 C59 119.6(5) . . ?
C134 C18 C19 123.9(4) . . ?
C134 C18 C17 120.3(5) . . ?
C17 C18 C19 115.7(5) . . ?
O12 C13 C134 114.9(4) . . ?
O12 C13 C14 123.7(5) . . ?
C14 C13 C134 121.4(5) . . ?
C37 C38 C39 120.6(5) . . ?
C37 C38 C41 116.3(4) . . ?
C39 C38 C41 123.1(5) . . ?
O53 C54 C55 124.4(5) . . ?
O53 C54 C60 114.7(5) . . ?
C55 C54 C60 120.9(5) . . ?
C45 C44 C43 121.5(6) . . ?
C15 C17 C18 118.9(5) . . ?
N42 C41 C38 125.5(4) . . ?
C21 C26 C27 124.8(4) . . ?
C21 C26 C25 118.8(4) . . ?
C25 C26 C27 116.3(4) . . ?
O83 C82 C81 123.1(5) . . ?
O83 C82 C76 119.1(4) . . ?
C81 C82 C76 117.8(4) . . ?
C67 C68 C69 122.1(5) . . ?
C17 C15 Br16 118.5(4) . . ?
C17 C15 C14 122.1(5) . . ?
C14 C15 Br16 119.4(4) . . ?
C23 C22 C21 120.4(5) . . ?
C76 C77 C78 119.8(5) . . ?
C55 C56 Br57 118.3(4) . . ?
C58 C56 Br57 119.6(4) . . ?
C58 C56 C55 122.1(5) . . ?
C60 C59 C62 124.1(5) . . ?
C60 C59 C58 119.3(5) . . ?
C58 C59 C62 116.5(4) . . ?
O75 C76 C82 113.2(4) . . ?
O75 C76 C77 125.3(5) . . ?
C77 C76 C82 121.5(5) . . ?
C78 C80 C81 120.7(5) . . ?
C24 C23 C22 120.4(5) . . ?
C77 C78 Br79 118.6(4) . . ?
C80 C78 Br79 120.2(4) . . ?
C80 C78 C77 121.2(5) . . ?
C47 C48 C49 113.8(5) . . ?
C43 C48 C49 126.2(4) . . ?
C43 C48 C47 120.0(5) . . ?
C64 C69 C70 126.5(5) . . ?
C68 C69 C64 117.7(5) . . ?
C68 C69 C70 115.8(5) . . ?
O71 C70 N72 122.6(5) . . ?
O71 C70 C69 118.3(4) . . ?
N72 C70 C69 119.1(5) . . ?
C33 C34 C35 118.8(5) . . ?
N94 C92A C91A 122.0(8) . . ?
O93A C92A N94 119.6(9) . . ?
O93A C92A C91A 118.3(8) . . ?
C24 C25 C26 120.6(5) . . ?
C92A O93A Cu5A 111.6(6) . . ?
C13 C14 C15 119.3(5) . . ?
C46 C47 C48 119.6(6) . . ?
C45 C46 C47 119.5(5) . . ?
C67 C66 C65 118.8(5) . . ?
C44 C43 N42 120.4(5) . . ?
C44 C43 C48 119.1(5) . . ?
C48 C43 N42 120.4(4) . . ?
C91B C86B C87B 118.3(10) . . ?
N85 C86B C87B 118.9(10) . . ?
N85 C86B C91B 122.0(9) . . ?
C105 O104 Cu2 122.3(6) . . ?
C66 C65 C64 122.3(5) . . ?
C90A C91A C92A 114.3(6) . . ?
C90A C91A C86A 120.0 . . ?
C86A C91A C92A 125.6(6) . . ?
C89A C90A C91A 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C87A C88A C89A 120.0 . . ?
C86A C87A C88A 120.0 . . ?
C91A C86A N85 121.1(5) . . ?
C87A C86A N85 118.8(5) . . ?
C87A C86A C91A 120.0 . . ?
C44 C45 C46 120.2(6) . . ?
C25 C24 C23 120.6(5) . . ?
Cu5B O73B Cu4 132.5(4) . . ?
N72 O73B Cu5B 116.1(5) . . ?
N72 O73B Cu4 111.0(4) . . ?
C89B C88B C87B 119.7(13) . . ?

_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 0.000 0.500 -0.193 2030.0 369.1 ?
2 0.500 0.000 -0.988 2030.0 369.1 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH '
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1055295'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Cu14](4)'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C122 H112 Cu14 N20 O56'
_chemical_formula_weight         3643.88
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   18.989(4)
_cell_length_b                   13.838(3)
_cell_length_c                   26.748(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.05(3)
_cell_angle_gamma                90.00
_cell_volume                     7028(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    149.9(2)
_cell_measurement_reflns_used    7181
_cell_measurement_theta_min      3.0780
_cell_measurement_theta_max      25.2440
_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3676
_exptl_absorpt_coefficient_mu    2.169
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_reflns_number            70843
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.35
_diffrn_orient_matrix_UB_11      0.0112640000
_diffrn_orient_matrix_UB_12      -0.0081525000
_diffrn_orient_matrix_UB_21      0.0009783000
_diffrn_orient_matrix_UB_22      0.0506117000
_diffrn_orient_matrix_UB_23      -0.0042057000
_diffrn_orient_matrix_UB_31      0.0356063000
_diffrn_orient_matrix_UB_32      0.0012313000
_diffrn_orient_matrix_UB_33      0.0084372000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00    5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528  -57.0000   30.0000 28
  
#__ type_ start__ end____ width___ exp.time_
  2 omega  -73.00  -45.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528  -57.0000   30.0000 28
  
#__ type_ start__ end____ width___ exp.time_
  3 omega   11.00   47.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528   57.0000  120.0000 36
  
#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00    9.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528  -99.0000 -180.0000 33
  
#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   -4.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528   57.0000  120.0000 27
  
#__ type_ start__ end____ width___ exp.time_
  6 omega   -9.00   24.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528   99.0000   62.0000 33
  
#__ type_ start__ end____ width___ exp.time_
  7 omega  -70.00  -43.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4528 -178.0000 -120.0000 27
  
#__ type_ start__ end____ width___ exp.time_
  8 omega  -37.00   51.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497  -77.0000  -90.0000 88
  
#__ type_ start__ end____ width___ exp.time_
  9 omega  -41.00   -5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497  -77.0000 -120.0000 36
  
#__ type_ start__ end____ width___ exp.time_
 10 omega   -9.00   80.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497   77.0000   30.0000 89
  
#__ type_ start__ end____ width___ exp.time_
 11 omega  -50.00   42.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497  -37.0000  120.0000 92
  
;
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      149.9(2)
_reflns_number_total             12859
_reflns_number_gt                8415
_reflns_threshold_expression     >2sigma(I)
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick,1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0626P)²+104.2205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12859
_refine_ls_number_parameters     907
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2302
_refine_ls_wR_factor_gt          0.2104
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.30797(6) 0.26888(10) 0.12360(5) 0.0301(3) Uani 1 1 d . . .
Cu2 Cu -0.14855(6) 0.26282(9) 0.07367(5) 0.0250(3) Uani 1 1 d . . .
Cu3 Cu -0.11928(6) 0.46872(9) 0.12699(5) 0.0295(3) Uani 1 1 d . . .
Cu4 Cu 0.04227(6) 0.46613(9) 0.05918(5) 0.0262(3) Uani 1 1 d . . .
Cu5 Cu 0.20180(6) 0.48970(9) -0.00821(5) 0.0276(3) Uani 1 1 d . . .
Cu6 Cu 0.23048(6) 0.68330(9) 0.06162(5) 0.0241(3) Uani 1 1 d . . .
Cu7 Cu 0.37362(6) 0.71798(9) 0.00402(5) 0.0285(3) Uani 1 1 d . . .
O1 O -0.3734(4) 0.1955(6) 0.0872(3) 0.0373(19) Uani 1 1 d . . .
O2 O -0.1867(3) 0.3789(5) 0.1031(3) 0.0300(17) Uani 1 1 d . . .
O3 O -0.1923(4) 0.5028(5) 0.1722(3) 0.0381(19) Uani 1 1 d . . .
O4 O -0.2273(3) 0.1902(5) 0.0985(3) 0.0291(16) Uani 1 1 d . . .
O5 O -0.0505(3) 0.4225(5) 0.0786(2) 0.0269(16) Uani 1 1 d . . .
O6 O 0.0211(3) 0.3870(5) 0.0016(2) 0.0246(15) Uani 1 1 d . . .
O7 O -0.0786(4) 0.2168(6) 0.1439(3) 0.044(2) Uani 1 1 d . . .
O8 O 0.0032(7) 0.2336(11) 0.2038(5) 0.109(5) Uani 1 1 d . . .
O9 O -0.0653(6) 0.3595(7) 0.1897(4) 0.070(3) Uani 1 1 d . . .
O10 O -0.0616(4) 0.5759(6) 0.1512(3) 0.046(2) Uani 1 1 d . . .
O11 O 0.0622(3) 0.5333(5) 0.1190(3) 0.0324(17) Uani 1 1 d . . .
O12 O 0.1288(3) 0.5279(5) 0.0381(2) 0.0274(16) Uani 1 1 d . . .
O13 O 0.2859(3) 0.7827(5) 0.0303(3) 0.0265(16) Uani 1 1 d . . .
O14 O 0.4257(3) 0.8100(5) 0.0413(3) 0.0339(18) Uani 1 1 d . . .
O15 O 0.2460(4) 0.6117(5) 0.0029(3) 0.0354(18) Uani 1 1 d . . .
O16 O 0.2818(4) 0.4664(5) -0.0491(3) 0.0352(18) Uani 1 1 d . . .
O17 O 0.2307(5) 0.3579(7) 0.0435(4) 0.063(3) Uani 1 1 d D . .
O18 O 0.3236(18) 0.439(2) 0.0576(13) 0.35(2) Uiso 1 1 d D . .
O19 O 0.283(2) 0.328(3) 0.1164(11) 0.37(2) Uiso 1 1 d D . .
O20 O 0.1433(4) 0.3931(6) -0.0443(3) 0.0363(19) Uani 1 1 d . . .
H20 H 0.0943 0.4041 -0.0493 0.044 Uiso 1 1 calc R . .
O21 O 0.3325(4) 0.6288(6) 0.1006(4) 0.060(3) Uani 1 1 d . . .
H21A H 0.3505 0.5667 0.0928 0.072 Uiso 1 1 calc R . .
O40 O -0.1074(9) 0.7200(13) 0.2000(6) 0.146(6) Uiso 1 1 d . . .
O41 O -0.4188(10) -0.0521(12) 0.2467(7) 0.154(6) Uiso 1 1 d D . .
H41A H -0.4463 -0.0964 0.2373 0.185 Uiso 1 1 calc R . .
O42 O 0.0187(9) 0.0344(14) 0.1923(7) 0.152(6) Uiso 1 1 d D . .
H42 H -0.0096 -0.0037 0.2059 0.182 Uiso 1 1 calc R . .
O43 O 0.1085(5) 0.3224(8) 0.0929(5) 0.082(4) Uani 1 1 d . . .
H43 H 0.1503 0.3362 0.1116 0.099 Uiso 1 1 calc R . .
O45 O 0.0511(8) 0.3851(12) 0.2634(6) 0.134(6) Uiso 1 1 d . . .
O47 O -0.1601(15) 0.866(2) 0.3073(11) 0.267(13) Uiso 1 1 d . . .
O48 O -0.3000(12) -0.0272(17) 0.3148(9) 0.205(9) Uiso 1 1 d . . .
N1 N -0.3719(4) 0.3113(6) 0.1762(3) 0.032(2) Uani 1 1 d . . .
N2 N -0.2424(4) 0.3687(6) 0.1373(3) 0.028(2) Uani 1 1 d . . .
N3 N -0.1136(4) 0.1497(6) 0.0374(3) 0.0277(19) Uani 1 1 d . . .
N4 N -0.0708(4) 0.3421(6) 0.0504(3) 0.0276(19) Uani 1 1 d . . .
N5 N -0.0478(7) 0.2703(13) 0.1762(5) 0.083(5) Uani 1 1 d . . .
N6 N 0.1564(4) 0.5870(6) 0.0769(3) 0.0246(18) Uani 1 1 d . . .
N7 N 0.2069(4) 0.7642(6) 0.1182(3) 0.0249(19) Uani 1 1 d . . .
N8 N 0.4573(4) 0.6483(6) -0.0200(3) 0.029(2) Uani 1 1 d . . .
N9 N 0.3122(4) 0.6161(7) -0.0198(3) 0.033(2) Uani 1 1 d . . .
N10 N 0.2833(9) 0.3717(16) 0.0739(7) 0.131(7) Uiso 1 1 d D . .
C1 C -0.4407(5) 0.1801(8) 0.0974(4) 0.035(3) Uani 1 1 d . . .
C2 C -0.4806(6) 0.1203(9) 0.0660(5) 0.041(3) Uani 1 1 d . . .
H2 H -0.4583 0.0876 0.0394 0.049 Uiso 1 1 calc R . .
C3 C -0.5521(6) 0.1076(9) 0.0730(5) 0.045(3) Uani 1 1 d . . .
H3 H -0.5790 0.0678 0.0509 0.054 Uiso 1 1 calc R . .
C4 C -0.5839(6) 0.1541(10) 0.1129(5) 0.052(4) Uani 1 1 d . . .
H4 H -0.6330 0.1460 0.1178 0.062 Uiso 1 1 calc R . .
C5 C -0.5461(6) 0.2102(9) 0.1446(5) 0.046(3) Uani 1 1 d . . .
H5 H -0.5690 0.2412 0.1715 0.055 Uiso 1 1 calc R . .
C6 C -0.4731(5) 0.2239(9) 0.1387(4) 0.035(3) Uani 1 1 d . . .
C7 C -0.4376(6) 0.2888(9) 0.1735(4) 0.041(3) Uani 1 1 d . . .
H7 H -0.4668 0.3186 0.1975 0.050 Uiso 1 1 calc R . .
C8 C -0.3494(6) 0.3731(9) 0.2166(4) 0.037(3) Uani 1 1 d . . .
C9 C -0.3848(6) 0.3709(10) 0.2612(4) 0.045(3) Uani 1 1 d . . .
H9 H -0.4216 0.3250 0.2651 0.054 Uiso 1 1 calc R . .
C10 C -0.3695(6) 0.4314(11) 0.3000(5) 0.051(4) Uani 1 1 d . . .
H10 H -0.3952 0.4282 0.3301 0.061 Uiso 1 1 calc R . .
C11 C -0.3155(7) 0.4979(10) 0.2945(5) 0.050(3) Uani 1 1 d . . .
H11 H -0.3050 0.5428 0.3205 0.060 Uiso 1 1 calc R . .
C12 C -0.2774(6) 0.4984(9) 0.2515(5) 0.045(3) Uani 1 1 d . . .
H12 H -0.2399 0.5433 0.2486 0.053 Uiso 1 1 calc R . .
C13 C -0.2917(6) 0.4351(9) 0.2114(4) 0.040(3) Uani 1 1 d . . .
C14 C -0.2406(5) 0.4354(8) 0.1708(4) 0.028(2) Uani 1 1 d . . .
C15 C -0.2183(5) 0.0995(8) 0.1152(4) 0.032(2) Uani 1 1 d . . .
C16 C -0.2651(6) 0.0623(9) 0.1518(4) 0.040(3) Uani 1 1 d . . .
H16 H -0.3021 0.1011 0.1643 0.048 Uiso 1 1 calc R . .
C17 C -0.2556(7) -0.0299(10) 0.1686(5) 0.053(4) Uani 1 1 d . . .
H17 H -0.2868 -0.0547 0.1928 0.063 Uiso 1 1 calc R . .
C18 C -0.2026(7) -0.0882(10) 0.1517(6) 0.056(4) Uani 1 1 d . . .
H18 H -0.1968 -0.1516 0.1647 0.067 Uiso 1 1 calc R . .
C19 C -0.1582(6) -0.0547(9) 0.1158(5) 0.045(3) Uani 1 1 d . . .
H19 H -0.1224 -0.0955 0.1033 0.054 Uiso 1 1 calc R . .
C20 C -0.1653(5) 0.0383(8) 0.0979(4) 0.035(3) Uani 1 1 d . . .
C21 C -0.1191(5) 0.0663(8) 0.0581(4) 0.031(2) Uani 1 1 d . . .
H21 H -0.0892 0.0171 0.0458 0.037 Uiso 1 1 calc R . .
C22 C -0.0766(5) 0.1575(7) -0.0077(4) 0.026(2) Uani 1 1 d . . .
C23 C -0.0768(6) 0.0819(9) -0.0416(5) 0.041(3) Uani 1 1 d . . .
H23 H -0.0991 0.0231 -0.0327 0.049 Uiso 1 1 calc R . .
C24 C -0.0456(6) 0.0885(9) -0.0882(5) 0.041(3) Uani 1 1 d . . .
H24 H -0.0461 0.0350 -0.1104 0.049 Uiso 1 1 calc R . .
C25 C -0.0141(6) 0.1735(8) -0.1014(4) 0.037(3) Uani 1 1 d . . .
H25 H 0.0061 0.1797 -0.1335 0.044 Uiso 1 1 calc R . .
C26 C -0.0116(5) 0.2498(8) -0.0685(4) 0.031(2) Uani 1 1 d . . .
H26 H 0.0111 0.3079 -0.0782 0.037 Uiso 1 1 calc R . .
C27 C -0.0415(5) 0.2442(8) -0.0214(4) 0.026(2) Uani 1 1 d . . .
C28 C -0.0317(5) 0.3266(8) 0.0121(4) 0.025(2) Uani 1 1 d . . .
C29 C 0.1199(5) 0.5850(8) 0.1166(4) 0.028(2) Uani 1 1 d . . .
C30 C 0.1415(6) 0.6375(8) 0.1627(4) 0.030(2) Uani 1 1 d . . .
C31 C 0.1197(6) 0.5988(8) 0.2073(4) 0.034(3) Uani 1 1 d . . .
H31 H 0.0887 0.5449 0.2069 0.041 Uiso 1 1 calc R . .
C32 C 0.1420(6) 0.6367(8) 0.2524(4) 0.040(3) Uani 1 1 d . . .
H32 H 0.1285 0.6074 0.2829 0.047 Uiso 1 1 calc R . .
C33 C 0.1837(6) 0.7168(8) 0.2526(4) 0.040(3) Uani 1 1 d . . .
H33 H 0.1975 0.7448 0.2837 0.048 Uiso 1 1 calc R . .
C34 C 0.2056(6) 0.7573(8) 0.2102(4) 0.034(3) Uani 1 1 d . . .
H34 H 0.2360 0.8117 0.2119 0.041 Uiso 1 1 calc R . .
C35 C 0.1847(5) 0.7209(8) 0.1631(4) 0.028(2) Uani 1 1 d . . .
C36 C 0.2125(5) 0.8570(8) 0.1171(4) 0.031(2) Uani 1 1 d . . .
H36 H 0.1952 0.8909 0.1452 0.037 Uiso 1 1 calc R . .
C37 C 0.2420(5) 0.9147(7) 0.0781(4) 0.029(2) Uani 1 1 d . . .
C38 C 0.2323(5) 1.0172(8) 0.0809(4) 0.034(3) Uani 1 1 d . . .
H38 H 0.2090 1.0435 0.1089 0.040 Uiso 1 1 calc R . .
C39 C 0.2553(6) 1.0779(8) 0.0450(5) 0.046(3) Uani 1 1 d . . .
H39 H 0.2489 1.1457 0.0480 0.055 Uiso 1 1 calc R . .
C40 C 0.2878(6) 1.0400(8) 0.0044(4) 0.039(3) Uani 1 1 d . . .
H40 H 0.3033 1.0822 -0.0212 0.046 Uiso 1 1 calc R . .
C41 C 0.2988(5) 0.9419(8) -0.0004(4) 0.031(2) Uani 1 1 d . . .
H41 H 0.3222 0.9182 -0.0290 0.037 Uiso 1 1 calc R . .
C42 C 0.2766(5) 0.8772(7) 0.0354(4) 0.028(2) Uani 1 1 d . . .
C43 C 0.4906(6) 0.8008(8) 0.0550(4) 0.037(3) Uani 1 1 d . . .
C44 C 0.5172(6) 0.8700(8) 0.0901(4) 0.036(3) Uani 1 1 d . . .
H44 H 0.4865 0.9179 0.1028 0.043 Uiso 1 1 calc R . .
C45 C 0.5865(6) 0.8688(10) 0.1059(5) 0.046(3) Uani 1 1 d . . .
H45 H 0.6033 0.9165 0.1287 0.055 Uiso 1 1 calc R . .
C46 C 0.6325(6) 0.7972(9) 0.0885(5) 0.045(3) Uani 1 1 d . . .
H46 H 0.6802 0.7950 0.0999 0.054 Uiso 1 1 calc R . .
C47 C 0.6073(6) 0.7315(9) 0.0553(5) 0.044(3) Uani 1 1 d . . .
H47 H 0.6386 0.6842 0.0428 0.053 Uiso 1 1 calc R . .
C48 C 0.5379(5) 0.7305(7) 0.0387(4) 0.028(2) Uani 1 1 d . . .
C49 C 0.5189(6) 0.6583(8) 0.0026(4) 0.033(3) Uani 1 1 d . . .
H49 H 0.5544 0.6130 -0.0059 0.040 Uiso 1 1 calc R . .
C50 C 0.4535(5) 0.5822(8) -0.0601(4) 0.030(2) Uani 1 1 d . . .
C51 C 0.5128(6) 0.5705(8) -0.0907(4) 0.035(3) Uani 1 1 d . . .
H51 H 0.5547 0.6057 -0.0832 0.042 Uiso 1 1 calc R . .
C52 C 0.5111(6) 0.5086(9) -0.1313(5) 0.045(3) Uani 1 1 d . . .
H52 H 0.5518 0.5009 -0.1510 0.054 Uiso 1 1 calc R . .
C53 C 0.4499(6) 0.4576(9) -0.1435(4) 0.041(3) Uani 1 1 d . . .
H53 H 0.4485 0.4150 -0.1713 0.050 Uiso 1 1 calc R . .
C54 C 0.3909(5) 0.4702(8) -0.1141(4) 0.032(2) Uani 1 1 d . . .
H54 H 0.3492 0.4349 -0.1219 0.038 Uiso 1 1 calc R . .
C55 C 0.3916(5) 0.5327(7) -0.0738(4) 0.028(2) Uani 1 1 d . . .
C56 C 0.3264(5) 0.5371(7) -0.0453(4) 0.028(2) Uani 1 1 d . . .
C57 C 0.3682(6) 0.6869(9) 0.1358(5) 0.050(3) Uani 1 1 d . . .
H57A H 0.3617 0.7551 0.1270 0.075 Uiso 1 1 calc R . .
H57B H 0.4185 0.6711 0.1360 0.075 Uiso 1 1 calc R . .
H57C H 0.3493 0.6750 0.1691 0.075 Uiso 1 1 calc R . .
C58 C 0.1756(6) 0.3048(8) -0.0633(5) 0.047(3) Uani 1 1 d . . .
H58A H 0.2151 0.3217 -0.0847 0.070 Uiso 1 1 calc R . .
H58B H 0.1406 0.2679 -0.0827 0.070 Uiso 1 1 calc R . .
H58C H 0.1929 0.2655 -0.0351 0.070 Uiso 1 1 calc R . .
C70 C 0.0910(9) 0.2207(14) 0.0873(9) 0.112(8) Uani 1 1 d . . .
H70A H 0.1232 0.1818 0.1080 0.168 Uiso 1 1 calc R . .
H70B H 0.0954 0.2019 0.0521 0.168 Uiso 1 1 calc R . .
H70C H 0.0425 0.2098 0.0979 0.168 Uiso 1 1 calc R . .
C71 C 0.0890(10) 0.0196(18) 0.2133(8) 0.128(8) Uiso 1 1 d D . .
H71A H 0.1240 0.0454 0.1904 0.192 Uiso 1 1 calc R . .
H71B H 0.0972 -0.0497 0.2183 0.192 Uiso 1 1 calc R . .
H71C H 0.0932 0.0531 0.2455 0.192 Uiso 1 1 calc R . .
C72 C -0.4457(9) 0.0401(11) 0.2294(6) 0.081(5) Uiso 1 1 d D . .
H72A H -0.4937 0.0492 0.2414 0.121 Uiso 1 1 calc R . .
H72B H -0.4462 0.0413 0.1928 0.121 Uiso 1 1 calc R . .
H72C H -0.4154 0.0921 0.2423 0.121 Uiso 1 1 calc R . .
_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 O1 1.865(7) . ?
Cu1 N2 1.891(8) . ?
Cu1 N1 1.965(9) . ?
Cu1 O4 2.005(7) . ?
Cu2 O4 1.929(7) . ?
Cu2 O2 1.935(7) . ?
Cu2 N4 1.951(8) . ?
Cu2 N3 1.963(9) . ?
Cu2 O7 2.368(8) . ?
Cu3 O2 1.887(7) . ?
Cu3 O3 1.916(7) . ?
Cu3 O10 1.948(7) . ?
Cu3 O5 1.963(7) . ?
Cu4 O11 1.883(7) . ?
Cu4 O6 1.926(7) . ?
Cu4 O5 1.942(6) . ?
Cu4 O12 1.944(7) . ?
Cu4 O43 2.512(10) . ?
Cu5 O15 1.906(7) . ?
Cu5 O16 1.915(7) . ?
Cu5 O12 1.950(7) . ?
Cu5 O20 1.978(7) . ?
Cu5 O17 2.347(9) . ?
Cu6 O15 1.885(7) . ?
Cu6 O13 1.932(7) . ?
Cu6 N7 1.941(8) . ?
Cu6 N6 1.985(8) . ?
Cu6 O21 2.310(8) . ?
Cu7 O14 1.886(7) . ?
Cu7 N9 1.930(9) . ?
Cu7 N8 1.976(9) . ?
Cu7 O13 2.029(7) . ?
O1 C1 1.329(12) . ?
O2 N2 1.418(10) . ?
O3 C14 1.309(12) . ?
O4 C15 1.342(12) . ?
O5 N4 1.394(10) . ?
O6 C28 1.340(11) . ?
O7 N5 1.273(17) . ?
O8 N5 1.308(16) . ?
O9 N5 1.331(18) . ?
O11 C29 1.311(11) . ?
O12 N6 1.414(10) . ?
O13 C42 1.327(12) . ?
O14 C43 1.287(13) . ?
O15 N9 1.408(10) . ?
O16 C56 1.297(12) . ?
O17 N10 1.291(9) . ?
O18 N10 1.284(10) . ?
O19 N10 1.289(10) . ?
O20 C58 1.463(12) . ?
O20 H20 0.9500 . ?
O21 C57 1.403(14) . ?
O21 H21A 0.9500 . ?
O41 C72 1.447(9) . ?
O41 H41A 0.8400 . ?
O42 C71 1.455(10) . ?
O42 H42 0.8400 . ?
O43 C70 1.45(2) . ?
O43 H43 0.9500 . ?
N1 C7 1.286(14) . ?
N1 C8 1.437(15) . ?
N2 C14 1.287(13) . ?
N3 C21 1.286(13) . ?
N3 C22 1.412(13) . ?
N4 C28 1.294(12) . ?
N6 C29 1.280(12) . ?
N7 C36 1.288(13) . ?
N7 C35 1.414(12) . ?
N8 C49 1.314(13) . ?
N8 C50 1.411(14) . ?
N9 C56 1.319(13) . ?
C1 C2 1.392(16) . ?
C1 C6 1.412(16) . ?
C2 C3 1.385(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.349(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(15) . ?
C8 C13 1.401(16) . ?
C9 C10 1.359(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.469(15) . ?
C15 C20 1.400(15) . ?
C15 C16 1.431(14) . ?
C16 C17 1.363(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.444(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(15) . ?
C22 C27 1.424(14) . ?
C23 C24 1.392(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.460(14) . ?
C29 C30 1.482(14) . ?
C30 C31 1.378(14) . ?
C30 C35 1.415(15) . ?
C31 C32 1.375(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.363(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.339(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.408(14) . ?
C34 H34 0.9500 . ?
C36 C37 1.436(15) . ?
C36 H36 0.9500 . ?
C37 C42 1.425(15) . ?
C37 C38 1.432(14) . ?
C38 C39 1.355(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(14) . ?
C41 H41 0.9500 . ?
C43 C48 1.398(15) . ?
C43 C44 1.428(15) . ?
C44 C45 1.374(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.353(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.432(15) . ?
C49 H49 0.9500 . ?
C50 C55 1.403(15) . ?
C50 C51 1.413(14) . ?
C51 C52 1.383(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.467(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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 N2 158.2(4) . . ?
O1 Cu1 N1 97.0(3) . . ?
N2 Cu1 N1 93.2(4) . . ?
O1 Cu1 O4 92.0(3) . . ?
N2 Cu1 O4 87.5(3) . . ?
N1 Cu1 O4 152.6(3) . . ?
O4 Cu2 O2 89.7(3) . . ?
O4 Cu2 N4 177.0(3) . . ?
O2 Cu2 N4 87.3(3) . . ?
O4 Cu2 N3 91.5(3) . . ?
O2 Cu2 N3 174.3(3) . . ?
N4 Cu2 N3 91.5(3) . . ?
O4 Cu2 O7 90.8(3) . . ?
O2 Cu2 O7 96.3(3) . . ?
N4 Cu2 O7 89.3(3) . . ?
N3 Cu2 O7 89.3(3) . . ?
O2 Cu3 O3 83.2(3) . . ?
O2 Cu3 O10 171.1(3) . . ?
O3 Cu3 O10 90.7(3) . . ?
O2 Cu3 O5 91.0(3) . . ?
O3 Cu3 O5 174.1(3) . . ?
O10 Cu3 O5 95.2(3) . . ?
O11 Cu4 O6 174.8(3) . . ?
O11 Cu4 O5 95.5(3) . . ?
O6 Cu4 O5 82.0(3) . . ?
O11 Cu4 O12 82.6(3) . . ?
O6 Cu4 O12 100.6(3) . . ?
O5 Cu4 O12 171.7(3) . . ?
O11 Cu4 O43 89.7(4) . . ?
O6 Cu4 O43 86.1(4) . . ?
O5 Cu4 O43 96.2(3) . . ?
O12 Cu4 O43 91.8(3) . . ?
O15 Cu5 O16 83.5(3) . . ?
O15 Cu5 O12 88.7(3) . . ?
O16 Cu5 O12 171.6(3) . . ?
O15 Cu5 O20 156.3(3) . . ?
O16 Cu5 O20 92.9(3) . . ?
O12 Cu5 O20 95.4(3) . . ?
O15 Cu5 O17 119.9(3) . . ?
O16 Cu5 O17 91.5(3) . . ?
O12 Cu5 O17 89.9(3) . . ?
O20 Cu5 O17 83.5(3) . . ?
O15 Cu6 O13 85.3(3) . . ?
O15 Cu6 N7 174.0(3) . . ?
O13 Cu6 N7 93.6(3) . . ?
O15 Cu6 N6 86.6(3) . . ?
O13 Cu6 N6 163.8(3) . . ?
N7 Cu6 N6 93.0(3) . . ?
O15 Cu6 O21 93.6(3) . . ?
O13 Cu6 O21 88.3(3) . . ?
N7 Cu6 O21 92.3(3) . . ?
N6 Cu6 O21 106.2(3) . . ?
O14 Cu7 N9 167.2(3) . . ?
O14 Cu7 N8 94.9(3) . . ?
N9 Cu7 N8 91.2(4) . . ?
O14 Cu7 O13 86.8(3) . . ?
N9 Cu7 O13 86.7(3) . . ?
N8 Cu7 O13 176.9(3) . . ?
C1 O1 Cu1 127.9(8) . . ?
N2 O2 Cu3 110.9(5) . . ?
N2 O2 Cu2 118.0(6) . . ?
Cu3 O2 Cu2 115.3(3) . . ?
C14 O3 Cu3 108.8(6) . . ?
C15 O4 Cu2 120.4(6) . . ?
C15 O4 Cu1 119.3(6) . . ?
Cu2 O4 Cu1 115.7(4) . . ?
N4 O5 Cu4 110.3(5) . . ?
N4 O5 Cu3 115.9(5) . . ?
Cu4 O5 Cu3 133.9(3) . . ?
C28 O6 Cu4 109.4(6) . . ?
N5 O7 Cu2 128.8(9) . . ?
C29 O11 Cu4 112.6(6) . . ?
N6 O12 Cu4 110.3(5) . . ?
N6 O12 Cu5 111.4(5) . . ?
Cu4 O12 Cu5 132.8(4) . . ?
C42 O13 Cu6 125.7(6) . . ?
C42 O13 Cu7 125.6(6) . . ?
Cu6 O13 Cu7 107.0(3) . . ?
C43 O14 Cu7 125.0(7) . . ?
N9 O15 Cu6 119.3(6) . . ?
N9 O15 Cu5 111.4(6) . . ?
Cu6 O15 Cu5 121.4(4) . . ?
C56 O16 Cu5 110.6(6) . . ?
N10 O17 Cu5 115.2(13) . . ?
C58 O20 Cu5 119.9(6) . . ?
C58 O20 H20 120.1 . . ?
Cu5 O20 H20 120.1 . . ?
C57 O21 Cu6 120.5(7) . . ?
C57 O21 H21A 119.8 . . ?
Cu6 O21 H21A 119.8 . . ?
C72 O41 H41A 109.5 . . ?
C71 O42 H42 109.5 . . ?
C70 O43 Cu4 128.1(10) . . ?
C70 O43 H43 115.9 . . ?
Cu4 O43 H43 115.9 . . ?
C7 N1 C8 117.5(10) . . ?
C7 N1 Cu1 119.9(8) . . ?
C8 N1 Cu1 122.5(7) . . ?
C14 N2 O2 111.6(8) . . ?
C14 N2 Cu1 131.9(7) . . ?
O2 N2 Cu1 116.4(6) . . ?
C21 N3 C22 118.9(9) . . ?
C21 N3 Cu2 118.1(8) . . ?
C22 N3 Cu2 122.7(6) . . ?
C28 N4 O5 113.8(8) . . ?
C28 N4 Cu2 127.4(7) . . ?
O5 N4 Cu2 118.7(6) . . ?
O7 N5 O8 118.9(15) . . ?
O7 N5 O9 127.6(12) . . ?
O8 N5 O9 113.2(15) . . ?
C29 N6 O12 113.4(8) . . ?
C29 N6 Cu6 125.6(7) . . ?
O12 N6 Cu6 119.5(6) . . ?
C36 N7 C35 117.9(9) . . ?
C36 N7 Cu6 122.5(8) . . ?
C35 N7 Cu6 119.6(7) . . ?
C49 N8 C50 116.8(9) . . ?
C49 N8 Cu7 120.9(7) . . ?
C50 N8 Cu7 122.2(7) . . ?
C56 N9 O15 112.2(8) . . ?
C56 N9 Cu7 130.5(7) . . ?
O15 N9 Cu7 115.4(6) . . ?
O18 N10 O19 131(3) . . ?
O18 N10 O17 111(3) . . ?
O19 N10 O17 118(3) . . ?
O1 C1 C2 119.1(11) . . ?
O1 C1 C6 121.8(10) . . ?
C2 C1 C6 119.1(10) . . ?
C3 C2 C1 121.2(12) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 118.9(12) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 121.0(11) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.3(13) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.2(11) . . ?
C5 C6 C7 117.3(11) . . ?
C1 C6 C7 124.3(10) . . ?
N1 C7 C6 128.8(11) . . ?
N1 C7 H7 115.6 . . ?
C6 C7 H7 115.6 . . ?
C9 C8 C13 119.5(11) . . ?
C9 C8 N1 119.6(11) . . ?
C13 C8 N1 120.8(10) . . ?
C10 C9 C8 123.0(12) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C11 118.5(11) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 119.6(12) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 122.6(12) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C8 C13 C12 116.5(11) . . ?
C8 C13 C14 127.1(10) . . ?
C12 C13 C14 116.1(10) . . ?
N2 C14 O3 122.7(9) . . ?
N2 C14 C13 120.3(10) . . ?
O3 C14 C13 116.9(9) . . ?
O4 C15 C20 122.9(9) . . ?
O4 C15 C16 119.2(10) . . ?
C20 C15 C16 117.9(10) . . ?
C17 C16 C15 118.8(12) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 122.3(12) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 119.7(12) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.1(12) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.1(11) . . ?
C19 C20 C21 116.7(11) . . ?
C15 C20 C21 122.1(10) . . ?
N3 C21 C20 127.9(10) . . ?
N3 C21 H21 116.0 . . ?
C20 C21 H21 116.0 . . ?
C23 C22 N3 120.4(10) . . ?
C23 C22 C27 117.7(10) . . ?
N3 C22 C27 121.8(9) . . ?
C22 C23 C24 122.7(11) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 118.9(10) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.3(11) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 121.7(11) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 118.6(9) . . ?
C26 C27 C28 117.5(9) . . ?
C22 C27 C28 123.7(9) . . ?
N4 C28 O6 120.3(9) . . ?
N4 C28 C27 123.2(9) . . ?
O6 C28 C27 116.5(8) . . ?
N6 C29 O11 121.2(9) . . ?
N6 C29 C30 122.3(9) . . ?
O11 C29 C30 116.5(9) . . ?
C31 C30 C35 119.6(9) . . ?
C31 C30 C29 116.5(10) . . ?
C35 C30 C29 123.8(9) . . ?
C32 C31 C30 121.3(10) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C31 118.9(10) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C32 121.7(10) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 121.5(11) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 N7 121.7(9) . . ?
C34 C35 C30 116.8(9) . . ?
N7 C35 C30 121.5(9) . . ?
N7 C36 C37 127.2(10) . . ?
N7 C36 H36 116.4 . . ?
C37 C36 H36 116.4 . . ?
C42 C37 C38 117.7(10) . . ?
C42 C37 C36 124.8(9) . . ?
C38 C37 C36 117.4(10) . . ?
C39 C38 C37 122.2(11) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C40 118.9(11) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 121.5(11) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C42 121.7(11) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
O13 C42 C41 121.6(10) . . ?
O13 C42 C37 120.4(9) . . ?
C41 C42 C37 118.0(10) . . ?
O14 C43 C48 126.8(10) . . ?
O14 C43 C44 116.5(10) . . ?
C48 C43 C44 116.7(10) . . ?
C45 C44 C43 121.3(11) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 120.3(12) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 118.4(12) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C46 C47 C48 122.8(12) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 H47 118.6 . . ?
C47 C48 C43 120.5(10) . . ?
C47 C48 C49 116.7(10) . . ?
C43 C48 C49 122.7(10) . . ?
N8 C49 C48 126.5(10) . . ?
N8 C49 H49 116.8 . . ?
C48 C49 H49 116.8 . . ?
C55 C50 N8 123.0(9) . . ?
C55 C50 C51 117.8(10) . . ?
N8 C50 C51 118.9(10) . . ?
C52 C51 C50 121.1(11) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 120.4(10) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 118.7(11) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C55 C54 C53 121.6(10) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C50 120.2(9) . . ?
C54 C55 C56 115.9(9) . . ?
C50 C55 C56 123.8(10) . . ?
O16 C56 N9 121.9(9) . . ?
O16 C56 C55 118.9(9) . . ?
N9 C56 C55 119.0(9) . . ?
O21 C57 H57A 109.5 . . ?
O21 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O21 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O20 C58 H58A 109.5 . . ?
O20 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O20 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O43 C70 H70A 109.5 . . ?
O43 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
O43 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O42 C71 H71A 109.5 . . ?
O42 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O42 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O41 C72 H72A 109.5 . . ?
O41 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O41 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.162

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.329 0.225 0.263 90 22 ' '
2 0.329 0.275 0.763 90 22 ' '
3 0.671 0.725 0.237 90 22 ' '
4 0.671 0.775 0.737 90 22 ' '
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH '
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_cu30
_database_code_depnum_ccdc_archive 'CCDC 1055296'
_audit_update_record             
;
2015-06-22 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Cu30]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C246 H202 Cl4 Cu30 N32 O94'
_chemical_formula_weight         7158.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.6255(5)
_cell_length_b                   20.6535(7)
_cell_length_c                   38.2976(12)
_cell_angle_alpha                92.913(3)
_cell_angle_beta                 99.064(3)
_cell_angle_gamma                103.632(3)
_cell_volume                     14079.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(3)
_cell_measurement_reflns_used    11621
_cell_measurement_theta_min      3.2280
_cell_measurement_theta_max      24.8580

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             7184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.340
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74499
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
crysalispro, agilent technologies,
version 1.171.37.31 (release 14-01-2014 crysalis171 .net)
(compiled jan 14 2014,18:38:05)
empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm. 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(3)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_reflns_number            112213
_diffrn_reflns_av_unetI/netI     0.2135
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.951
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             51469
_reflns_number_gt                25059
_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       'Thu Mar 20 12:22:59 2014'
_computing_cell_refinement       XPREP
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    X-SEED
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1501P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         51469
_refine_ls_number_parameters     2327
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.1234
_refine_ls_wR_factor_ref         0.3398
_refine_ls_wR_factor_gt          0.2895
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_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 -0.10034(10) 0.26699(8) 0.27961(4) 0.0344(4) Uani 1 1 d . . . . .
Cu2 Cu 0.05490(9) 0.38061(8) 0.31856(4) 0.0319(4) Uani 1 1 d . . . . .
Cu3 Cu 0.12693(10) 0.35165(8) 0.24789(4) 0.0339(4) Uani 1 1 d . . . . .
Cu4 Cu 0.27564(10) 0.48911(8) 0.29025(4) 0.0332(4) Uani 1 1 d . . . . .
Cu5 Cu 0.20287(11) 0.45425(8) 0.19865(4) 0.0376(4) Uani 1 1 d . . . . .
Cu6 Cu 0.27267(11) 0.61740(8) 0.19889(4) 0.0375(4) Uani 1 1 d . . . . .
Cu7 Cu 0.19927(11) 0.59926(9) 0.11269(4) 0.0398(4) Uani 1 1 d . . . . .
Cu8 Cu 0.16713(10) 0.24874(10) 0.39130(4) 0.0383(4) Uani 1 1 d . . . . .
Cu9 Cu 0.34797(10) 0.32328(9) 0.39775(4) 0.0372(4) Uani 1 1 d . . . . .
Cu10 Cu 0.30912(9) 0.34900(8) 0.31207(4) 0.0309(4) Uani 1 1 d . . . . .
Cu11 Cu 0.49003(9) 0.45756(8) 0.32684(4) 0.0303(4) Uani 1 1 d . . . . .
Cu12 Cu 0.41342(9) 0.43732(8) 0.25093(4) 0.0280(4) Uani 1 1 d . . . . .
Cu13 Cu 0.57120(10) 0.57609(8) 0.27067(4) 0.0337(4) Uani 1 1 d . . . . .
Cu14 Cu 0.51490(9) 0.62010(8) 0.19104(4) 0.0289(4) Uani 1 1 d . . . . .
Cu15 Cu 0.68259(10) 0.73086(9) 0.20191(4) 0.0385(4) Uani 1 1 d . . . . .
Cu16 Cu 0.48711(10) 0.36921(8) 0.07840(4) 0.0299(4) Uani 1 1 d . . . . .
Cu17 Cu 0.57321(10) 0.45742(7) 0.15338(4) 0.0284(4) Uani 1 1 d . . . . .
Cu18 Cu 0.46629(9) 0.34277(7) 0.19415(4) 0.0271(4) Uani 1 1 d . . . . .
Cu19 Cu 0.58326(9) 0.42905(8) 0.27312(4) 0.0283(4) Uani 1 1 d . . . . .
Cu20 Cu 0.45796(9) 0.31373(8) 0.28433(4) 0.0280(4) Uani 1 1 d . . . . .
Cu21 Cu 0.60111(9) 0.37047(8) 0.36003(4) 0.0310(4) Uani 1 1 d . . . . .
Cu22 Cu 0.52023(10) 0.23491(8) 0.39457(4) 0.0336(4) Uani 1 1 d . . . . .
Cu23 Cu 0.63035(10) 0.30181(10) 0.47191(4) 0.0411(4) Uani 1 1 d . . . . .
Cu24 Cu 0.34844(11) -0.03555(10) 0.32797(5) 0.0502(5) Uani 1 1 d . . . . .
Cu25 Cu 0.49697(10) 0.07412(8) 0.30685(4) 0.0344(4) Uani 1 1 d . . . . .
Cu26 Cu 0.37424(10) 0.11317(8) 0.24432(4) 0.0340(4) Uani 1 1 d . . . . .
Cu27 Cu 0.53459(9) 0.22295(8) 0.22404(4) 0.0292(4) Uani 1 1 d . . . . .
Cu28 Cu 0.36087(10) 0.15909(8) 0.16667(4) 0.0318(4) Uani 1 1 d . . . . .
Cu29 Cu 0.31398(10) 0.08093(8) 0.04888(4) 0.0321(4) Uani 1 1 d . . . . .
Cu30 Cu 0.46858(10) 0.16337(8) 0.10571(4) 0.0301(4) Uani 1 1 d . . . . .
Cl1_a Cl 0.0188(6) -0.1274(5) -0.0428(2) 0.159(3) Uiso 1 1 d D . . A 1
Cl2 Cl -0.4050(2) 0.07178(18) 0.17716(10) 0.0461(9) Uani 1 1 d . . . . .
Cl3 Cl 0.9209(3) 0.4947(3) 0.08083(14) 0.0886(17) Uani 1 1 d . . . . .
Cl4 Cl 0.9355(3) 0.3573(2) 0.58966(11) 0.0683(13) Uani 1 1 d . . . . .
O1 O -0.1792(5) 0.3402(5) 0.2727(2) 0.036(2) Uani 1 1 d . . . . .
O2 O -0.0513(5) 0.3462(5) 0.3160(2) 0.036(2) Uani 1 1 d . . . . .
O3 O 0.2776(5) 0.4759(5) 0.3396(2) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.1845(5) 0.4222(4) 0.2849(2) 0.032(2) Uani 1 1 d . . . . .
O5 O -0.1454(7) 0.1527(5) 0.3711(2) 0.054(3) Uani 1 1 d . . . . .
O6 O -0.1435(6) 0.2183(4) 0.3150(2) 0.042(2) Uani 1 1 d . . . . .
O7 O 0.0541(6) 0.2918(5) 0.2125(2) 0.044(3) Uani 1 1 d . . . . .
O8 O 0.0525(5) 0.3258(4) 0.2759(2) 0.033(2) Uani 1 1 d . . . . .
O9 O 0.2045(5) 0.3729(4) 0.22005(19) 0.032(2) Uani 1 1 d . . . . .
O10 O 0.1451(6) 0.4166(5) 0.1523(2) 0.046(3) Uani 1 1 d . . . . .
O11 O 0.2135(6) 0.5316(5) 0.1751(3) 0.049(3) Uani 1 1 d . . . . .
O12 O 0.5952(5) 0.6207(4) 0.2296(2) 0.035(2) Uani 1 1 d . . . . .
O13 O 0.2747(8) 0.8031(7) 0.0858(4) 0.077(4) Uani 1 1 d . . . . .
O14 O 0.2347(7) 0.6580(5) 0.1598(3) 0.054(3) Uani 1 1 d . . . . .
O15 O 0.4267(5) 0.1041(4) 0.06353(19) 0.0258(19) Uani 1 1 d . . . . .
O16 O 0.2611(5) 0.5097(4) 0.2418(2) 0.033(2) Uani 1 1 d . . . . .
O17 O 0.3624(5) 0.5630(5) 0.2941(2) 0.041(2) Uani 1 1 d . . . . .
O18 O 0.1099(6) 0.3010(6) 0.4975(2) 0.060(3) Uani 1 1 d . . . . .
O19 O 0.1338(6) 0.2634(6) 0.4345(2) 0.048(3) Uani 1 1 d . . . . .
O20 O 0.2804(5) 0.3173(5) 0.35520(19) 0.033(2) Uani 1 1 d . . . . .
O21 O 0.2148(5) 0.2872(5) 0.2906(2) 0.033(2) Uani 1 1 d . . . . .
O22 O 0.3311(5) 0.3879(4) 0.2702(2) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.2864 0.3804 0.2531 0.039 Uiso 1 1 calc R U . . .
O23 O 0.3659(5) 0.4452(4) 0.2046(2) 0.0275(19) Uani 1 1 d . . . . .
O24 O 0.4785(5) 0.5212(4) 0.2420(2) 0.030(2) Uani 1 1 d . . . . .
O25 O 0.5721(5) 0.7040(4) 0.1799(2) 0.037(2) Uani 1 1 d . . . . .
O26 O 0.6466(6) 0.8307(5) 0.1977(3) 0.048(3) Uani 1 1 d . . . . .
O27 O 0.7402(7) 0.7147(5) 0.0946(2) 0.054(3) Uani 1 1 d . . . . .
O28 O 0.7148(6) 0.7389(4) 0.1575(3) 0.043(2) Uani 1 1 d . . . . .
O29 O 0.2459(6) 0.6728(5) 0.0896(3) 0.048(3) Uani 1 1 d . . . . .
O30 O 0.6599(6) 0.6391(5) 0.2941(2) 0.046(3) Uani 1 1 d . . . . .
O31 O 0.5519(5) 0.5373(4) 0.3128(2) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.5812 0.5651 0.3330 0.041 Uiso 1 1 calc R U . . .
O32 O 0.5189(6) 0.4759(5) 0.3764(2) 0.049(3) Uani 1 1 d . . . . .
O33 O 0.4067(5) 0.3939(4) 0.33963(19) 0.031(2) Uani 1 1 d . . . . .
O34 O 0.2725(5) 0.2566(5) 0.4138(2) 0.040(2) Uani 1 1 d . . . . .
O35 O 0.1692(5) 0.1427(6) 0.4095(3) 0.058(3) Uani 1 1 d . . . . .
O36 O 0.4856(5) 0.4082(4) 0.28314(19) 0.0245(18) Uani 1 1 d . . . . .
O37 O 0.4731(8) 0.2365(9) 0.5449(3) 0.111(7) Uani 1 1 d . . . . .
O38 O 0.5767(6) 0.2715(6) 0.5085(2) 0.049(3) Uani 1 1 d . . . . .
O39 O 0.5806(5) 0.3235(5) 0.4003(2) 0.035(2) Uani 1 1 d . . . . .
O40 O 0.6837(5) 0.4248(5) 0.3933(2) 0.040(2) Uani 1 1 d . . . . .
O41 O 0.7053(6) 0.2246(5) 0.4785(2) 0.047(3) Uani 1 1 d . . . . .
O42 O 0.5761(5) 0.2211(5) 0.4391(2) 0.035(2) Uani 1 1 d . . . . .
O43 O 0.5139(4) 0.3086(4) 0.3316(2) 0.0248(18) Uani 1 1 d . . . . .
O44 O 0.3961(5) 0.2328(4) 0.2957(2) 0.033(2) Uani 1 1 d . . . . .
O45 O 0.4391(5) 0.2992(4) 0.2341(2) 0.033(2) Uani 1 1 d . . . . .
H45 H 0.4054 0.2567 0.2266 0.039 Uiso 1 1 calc R U . . .
O46 O 0.3804(5) 0.2906(4) 0.15946(19) 0.0251(19) Uani 1 1 d . . . . .
O47 O 0.4983(6) 0.3760(4) 0.1528(2) 0.036(2) Uani 1 1 d . . . . .
O48 O 0.5576(6) 0.3800(4) 0.0473(2) 0.040(2) Uani 1 1 d . . . . .
O49 O 0.6763(6) 0.4082(5) 0.0176(2) 0.048(3) Uani 1 1 d . . . . .
O50 O 0.4346(6) 0.4459(5) 0.0465(2) 0.043(2) Uani 1 1 d . . . . .
O51 O 0.5372(5) 0.4585(4) 0.10343(19) 0.030(2) Uani 1 1 d . . . . .
O52 O 0.6688(5) 0.4849(4) 0.2600(2) 0.030(2) Uani 1 1 d . . . . .
O53 O 0.5497(5) 0.4110(4) 0.22212(18) 0.0232(18) Uani 1 1 d . . . . .
O54 O 0.3457(5) 0.1775(4) 0.2139(2) 0.0283(19) Uani 1 1 d . . . . .
O55 O 0.2764(6) 0.0544(5) 0.2405(2) 0.050(3) Uani 1 1 d . . . . .
O56 O 0.3967(6) 0.0580(6) 0.2804(2) 0.052(3) Uani 1 1 d . . . . .
O57 O 0.6246(5) 0.4188(4) 0.3207(2) 0.034(2) Uani 1 1 d . . . . .
H57 H 0.6735 0.4477 0.3269 0.040 Uiso 1 1 calc R U . . .
O58 O 0.4307(6) -0.0779(5) 0.4373(2) 0.042(2) Uani 1 1 d . . . . .
O59 O 0.3984(7) -0.1358(5) 0.3192(3) 0.060(3) Uani 1 1 d . . . . .
O60 O 0.4592(6) -0.0060(5) 0.3282(3) 0.050(3) Uani 1 1 d . . . . .
O61 O 0.5389(7) 0.0117(5) 0.2657(3) 0.052(3) Uani 1 1 d . . . . .
H61 H 0.5880 0.0267 0.2604 0.063 Uiso 1 1 calc R U . . .
O62 O 0.4811(5) 0.1566(5) 0.2497(2) 0.036(2) Uani 1 1 d . . . . .
O63 O 0.6004(6) 0.2488(5) 0.2691(2) 0.042(3) Uani 1 1 d . . . . .
O64 O 0.5948(6) 0.2800(5) 0.1958(2) 0.039(2) Uani 1 1 d . . . . .
O65 O 0.4694(5) 0.1935(4) 0.1793(2) 0.030(2) Uani 1 1 d . . . . .
O66 O 0.8798(17) 0.4423(14) 0.0985(7) 0.198(11) Uiso 1 1 d . . . . .
O67 O 0.3497(6) -0.0176(5) 0.0372(2) 0.044(3) Uani 1 1 d . . . . .
O68 O 0.3579(6) 0.1514(6) -0.0560(2) 0.049(3) Uani 1 1 d . . . . .
O69 O 0.3241(5) 0.1018(5) 0.0025(2) 0.038(2) Uani 1 1 d . . . . .
O70 O 0.3721(5) 0.1442(4) 0.1186(2) 0.033(2) Uani 1 1 d . . . . .
O71 O 0.2586(5) 0.1093(4) 0.1479(2) 0.034(2) Uani 1 1 d . . . . .
O73 O 0.3947(6) 0.0557(5) 0.1900(2) 0.047(2) Uiso 1 1 d . . . . .
H73 H 0.4292 0.0484 0.2051 0.056 Uiso 1 1 calc R U . . .
O74 O 0.0461(7) 0.4845(5) 0.2869(3) 0.049(3) Uiso 1 1 d . . . . .
H74 H 0.0769 0.4922 0.3061 0.059 Uiso 1 1 calc R U . . .
O75 O 0.1690(7) 0.6281(6) 0.2302(3) 0.062(3) Uani 1 1 d . . . . .
O76 O 0.0830(8) 0.4511(6) 0.2219(3) 0.071(3) Uiso 1 1 d . . . . .
O80 O 0.8653(12) 0.3784(10) 0.5915(5) 0.125(6) Uiso 1 1 d . . . . .
O81 O 0.9653(11) 0.3622(10) 0.6246(5) 0.124(6) Uiso 1 1 d . . . . .
O82 O 0.9785(8) 0.4072(7) 0.5732(3) 0.072(3) Uiso 1 1 d . . . . .
O83 O 0.9189(11) 0.2944(9) 0.5689(4) 0.110(5) Uiso 1 1 d . . . . .
O84 O -0.3885(15) 0.1097(12) 0.1516(6) 0.166(9) Uiso 1 1 d . . . . .
O85 O -0.3499(10) 0.0322(8) 0.1816(4) 0.096(5) Uiso 1 1 d . . . . .
O86 O -0.4005(13) 0.1129(11) 0.2087(5) 0.148(7) Uiso 1 1 d . . . . .
O87 O -0.480(2) 0.0421(17) 0.1612(8) 0.243(14) Uiso 1 1 d . . . . .
O88_a O -0.0190(12) -0.1610(12) -0.0154(5) 0.217(12) Uiso 1 1 d D . . A 1
O89_a O -0.0070(17) -0.0667(11) -0.0495(9) 0.41(3) Uiso 1 1 d D . . A 1
O90_a O 0.1002(7) -0.1099(9) -0.0300(4) 0.140(7) Uiso 1 1 d D . . A 1
O91_a O 0.0023(15) -0.1716(12) -0.0757(5) 0.276(16) Uiso 1 1 d D . . A 1
O102 O 0.1884(9) 0.5716(7) 0.2960(3) 0.083(4) Uiso 1 1 d . . . . .
H85A H 0.1723 0.5846 0.2765 0.100 Uiso 1 1 calc R U . . .
O121 O 0.9314(11) 0.4688(9) 0.0477(4) 0.113(5) Uiso 1 1 d . . . . .
O133 O 0.9914(9) 0.5235(8) 0.1041(4) 0.093(4) Uiso 1 1 d . . . . .
O152 O 0.8757(17) 0.5482(14) 0.0751(7) 0.194(10) Uiso 1 1 d . . . . .
O154 O 0.6971(19) 0.5729(16) 0.3673(8) 0.237(13) Uiso 1 1 d . . . . .
O164 O 0.1121(7) 0.6765(6) 0.1195(3) 0.060(3) Uani 1 1 d . . . . .
O168 O 0.3693(6) -0.0535(5) 0.3755(2) 0.047(3) Uani 1 1 d . . . . .
N1 N -0.1565(7) 0.2041(6) 0.2385(3) 0.042(3) Uani 1 1 d . . . . .
N2 N -0.0168(6) 0.2961(6) 0.2547(3) 0.038(3) Uani 1 1 d . . . . .
N3 N 0.0654(7) 0.4267(6) 0.3666(3) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.1598(7) 0.4145(6) 0.3185(2) 0.036(3) Uani 1 1 d . . . . .
N5 N 0.3085(7) 0.5702(5) 0.2367(3) 0.037(3) Uani 1 1 d . . . . .
N6 N 0.3434(8) 0.7022(5) 0.2183(3) 0.043(3) Uani 1 1 d . . . . .
N7 N 0.1854(7) 0.5230(6) 0.1399(3) 0.041(3) Uani 1 1 d . . . . .
N8 N 0.1455(7) 0.5468(6) 0.0675(3) 0.046(3) Uani 1 1 d . . . . .
N9 N 0.4325(6) 0.6169(5) 0.1510(2) 0.025(2) Uani 1 1 d . . . . .
N10 N 0.4615(7) 0.5367(5) 0.2059(2) 0.031(3) Uani 1 1 d . . . . .
N11 N 0.7796(8) 0.7742(6) 0.2312(3) 0.046(3) Uiso 1 1 d . . . . .
N13 N 0.6529(7) 0.6784(6) 0.2391(3) 0.040(3) Uani 1 1 d . . . . .
N15 N 0.2087(6) 0.2727(6) 0.3489(3) 0.033(3) Uani 1 1 d . . . . .
N16 N 0.0666(6) 0.2286(6) 0.3625(3) 0.038(3) Uani 1 1 d . . . . .
N17 N 0.4172(7) 0.3886(6) 0.3774(2) 0.037(3) Uani 1 1 d . . . . .
N18 N 0.4193(7) 0.3265(7) 0.4412(3) 0.043(3) Uani 1 1 d . . . . .
N19 N 0.7082(7) 0.3693(6) 0.5008(3) 0.042(3) Uani 1 1 d . . . . .
N20 N 0.6393(7) 0.3458(6) 0.4296(3) 0.038(3) Uani 1 1 d . . . . .
N21 N 0.4547(7) 0.1432(6) 0.3897(3) 0.037(3) Uani 1 1 d . . . . .
N22 N 0.4747(7) 0.2549(5) 0.3493(3) 0.032(2) Uiso 1 1 d . . . . .
N23 N 0.6483(6) 0.5396(5) 0.1539(3) 0.030(2) Uani 1 1 d . . . . .
N24 N 0.5995(6) 0.4525(5) 0.2037(3) 0.028(2) Uani 1 1 d . . . . .
N26 N 0.4485(8) 0.3481(6) 0.1214(3) 0.044(3) Uani 1 1 d . . . . .
N27 N 0.2048(7) 0.0433(6) 0.0386(3) 0.040(3) Uani 1 1 d . . . . .
N28 N 0.3081(7) 0.0983(5) 0.0980(2) 0.034(3) Uani 1 1 d . . . . .
N29 N 0.4220(7) 0.2862(5) 0.0532(3) 0.035(3) Uani 1 1 d . . . . .
N30 N 0.5067(6) 0.2133(5) 0.1518(2) 0.025(2) Uani 1 1 d . . . . .
N31 N 0.5671(6) 0.1866(6) 0.0920(3) 0.033(3) Uani 1 1 d . . . . .
N32 N 0.3376(7) 0.0105(6) 0.2865(3) 0.033(2) Uiso 1 1 d . . . . .
N33 N 0.2395(8) -0.0873(7) 0.3218(3) 0.060(4) Uani 1 1 d . . . . .
N34 N 0.5234(7) 0.1533(6) 0.2833(2) 0.038(3) Uani 1 1 d . . . . .
N35 N 0.5920(7) 0.0964(6) 0.3408(3) 0.035(3) Uani 1 1 d . . . . .
C1 C 0.5148(8) 0.6284(7) 0.0558(3) 0.034(3) Uiso 1 1 d . . . . .
H1 H 0.5073 0.6670 0.0446 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5706(7) 0.2557(6) 0.1625(3) 0.025(3) Uiso 1 1 d . . . . .
C3 C 0.4723(8) 0.5663(6) 0.0410(3) 0.028(3) Uiso 1 1 d . . . . .
H3 H 0.4397 0.5628 0.0189 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5124(9) 0.2668(7) 0.0170(3) 0.038(3) Uiso 1 1 d . . . . .
C5 C 0.5683(8) 0.6364(7) 0.0866(3) 0.038(3) Uiso 1 1 d . . . . .
H5 H 0.5981 0.6793 0.0965 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4212(10) 0.2743(8) 0.4581(4) 0.047(4) Uiso 1 1 d . . . . .
H6 H 0.4648 0.2757 0.4751 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6175(8) 0.2853(6) 0.1369(3) 0.029(3) Uiso 1 1 d . . . . .
C8 C 0.2552(8) 0.0853(7) 0.1164(3) 0.031(3) Uiso 1 1 d . . . . .
C9 C 0.4177(8) 0.6716(6) 0.1401(3) 0.033(3) Uiso 1 1 d . . . . .
H9 H 0.3720 0.6676 0.1243 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4463(8) 0.2537(6) 0.0293(3) 0.028(3) Uiso 1 1 d . . . . .
H10 H 0.4116 0.2135 0.0187 0.034 Uiso 1 1 calc R U . . .
C11 C 0.6853(10) 0.6839(8) 0.2727(4) 0.049(4) Uiso 1 1 d . . . . .
C12 C 0.1853(11) -0.0700(9) 0.2976(4) 0.063(5) Uiso 1 1 d . . . . .
C13 C 0.7497(12) 0.7621(10) 0.3234(5) 0.073(5) Uiso 1 1 d . . . . .
H13 H 0.7244 0.7304 0.3372 0.088 Uiso 1 1 calc R U . . .
C14 C 0.2548(10) 0.4366(8) 0.4414(4) 0.049(4) Uiso 1 1 d . . . . .
H14 H 0.2968 0.4331 0.4582 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4759(8) 0.5108(7) 0.0569(3) 0.037(3) Uiso 1 1 d . . . . .
C16 C 0.5303(7) 0.5137(6) 0.0895(3) 0.026(3) Uiso 1 1 d . . . . .
C18 C 0.5834(8) 0.2044(7) 0.2898(3) 0.031(3) Uiso 1 1 d . . . . .
C20 C 0.6629(8) 0.4905(7) 0.2246(3) 0.034(3) Uiso 1 1 d . . . . .
C21 C 0.4136(7) 0.2197(6) 0.3273(3) 0.025(3) Uiso 1 1 d . . . . .
C22 C 0.5761(8) 0.5772(6) 0.1023(3) 0.028(3) Uiso 1 1 d . . . . .
C23 C 0.0935(8) 0.1740(7) 0.2726(3) 0.033(3) Uiso 1 1 d . . . . .
H23 H 0.1277 0.1875 0.2568 0.040 Uiso 1 1 calc R U . . .
C24 C 0.1492(8) 0.4605(7) 0.1301(3) 0.034(3) Uiso 1 1 d . . . . .
C25 C 0.1802(8) 0.2599(7) 0.3157(3) 0.033(3) Uiso 1 1 d . . . . .
C26 C 0.1081(8) 0.2046(6) 0.3048(3) 0.028(3) Uiso 1 1 d . . . . .
C27 C 0.2761(9) 0.0107(8) 0.2644(4) 0.043(3) Uiso 1 1 d . . . . .
C28 C 0.1419(8) 0.0022(7) 0.1236(3) 0.037(3) Uiso 1 1 d . . . . .
H28 H 0.1533 0.0194 0.1479 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4787(9) 0.0965(8) 0.4042(3) 0.041(3) Uiso 1 1 d . . . . .
H29 H 0.4457 0.0531 0.3995 0.049 Uiso 1 1 calc R U . . .
C30 C -0.1991(8) 0.4359(6) 0.3071(3) 0.033(3) Uiso 1 1 d . . . . .
H30 H -0.2471 0.4337 0.2935 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5786(8) 0.8200(6) 0.1760(3) 0.028(3) Uiso 1 1 d . . . . .
C32 C -0.1568(9) 0.3882(7) 0.2999(3) 0.039(3) Uiso 1 1 d . . . . .
C33 C 0.5905(9) 0.1383(7) 0.0779(4) 0.045(4) Uiso 1 1 d . . . . .
H33 H 0.6428 0.1459 0.0779 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4661(8) 0.0615(7) 0.0572(3) 0.036(3) Uiso 1 1 d . . . . .
C35 C 0.4794(9) 0.4323(7) 0.3934(3) 0.038(3) Uiso 1 1 d . . . . .
C36 C 0.3916(8) 0.3037(7) 0.1281(3) 0.032(3) Uiso 1 1 d . . . . .
C37 C 0.7236(8) 0.5331(7) 0.2108(3) 0.034(3) Uiso 1 1 d . . . . .
C38 C 0.1640(10) 0.0075(8) 0.0645(4) 0.048(4) Uiso 1 1 d . . . . .
C39 C -0.0208(9) 0.1030(7) 0.2843(3) 0.041(3) Uiso 1 1 d . . . . .
H39 H -0.0645 0.0673 0.2780 0.050 Uiso 1 1 calc R U . . .
C40 C 0.7157(8) 0.3383(7) 0.0911(3) 0.034(3) Uiso 1 1 d . . . . .
H40 H 0.7467 0.3579 0.0751 0.041 Uiso 1 1 calc R U . . .
C41 C 0.6684(9) 0.2768(7) 0.0820(4) 0.041(3) Uiso 1 1 d . . . . .
H41 H 0.6697 0.2532 0.0602 0.049 Uiso 1 1 calc R U . . .
C42 C 0.6181(8) 0.2473(7) 0.1033(3) 0.033(3) Uiso 1 1 d . . . . .
C43 C -0.0898(9) 0.3925(7) 0.3228(4) 0.042(3) Uiso 1 1 d . . . . .
C44 C 0.6905(9) 0.3970(7) 0.4244(3) 0.038(3) Uiso 1 1 d . . . . .
C45 C 0.8572(10) 0.5941(8) 0.2244(4) 0.054(4) Uiso 1 1 d . . . . .
H8 H 0.9031 0.6096 0.2406 0.065 Uiso 1 1 calc R U . . .
C46 C 0.2842(9) 0.1229(8) -0.0573(4) 0.043(3) Uiso 1 1 d . . . . .
C47 C -0.0037(9) 0.1390(8) 0.3182(4) 0.045(4) Uiso 1 1 d . . . . .
H47 H -0.0367 0.1266 0.3346 0.054 Uiso 1 1 calc R U . . .
C48 C 0.3853(8) 0.4388(7) 0.0120(3) 0.034(3) Uiso 1 1 d . . . . .
H48A H 0.3498 0.4668 0.0131 0.051 Uiso 1 1 calc R U . . .
H48B H 0.3575 0.3919 0.0062 0.051 Uiso 1 1 calc R U . . .
H48C H 0.4155 0.4529 -0.0063 0.051 Uiso 1 1 calc R U . . .
C49 C 0.0284(10) 0.1215(8) 0.2605(4) 0.051(4) Uiso 1 1 d . . . . .
H49 H 0.0186 0.0997 0.2372 0.062 Uiso 1 1 calc R U . . .
C50 C -0.1779(9) 0.1530(8) 0.3098(4) 0.046(4) Uiso 1 1 d . . . . .
C51 C 0.2352(10) 0.1453(8) 0.4313(4) 0.048(4) Uiso 1 1 d . . . . .
C52 C -0.2454(10) 0.3391(8) 0.2469(4) 0.051(4) Uiso 1 1 d . . . . .
H52A H -0.2884 0.3368 0.2590 0.077 Uiso 1 1 calc R U . . .
H52B H -0.2558 0.3000 0.2296 0.077 Uiso 1 1 calc R U . . .
H52C H -0.2369 0.3800 0.2345 0.077 Uiso 1 1 calc R U . . .
C53 C 0.1998(9) 0.4401(8) 0.3805(4) 0.043(3) Uiso 1 1 d . . . . .
C54 C 0.1222(9) 0.4292(7) 0.4274(4) 0.045(4) Uiso 1 1 d . . . . .
H54 H 0.0743 0.4238 0.4341 0.054 Uiso 1 1 calc R U . . .
C55 C 0.2616(10) 0.4438(8) 0.4066(4) 0.052(4) Uiso 1 1 d . . . . .
H55 H 0.3100 0.4516 0.4002 0.063 Uiso 1 1 calc R U . . .
C56 C 0.2240(9) -0.1309(8) 0.3396(4) 0.043(4) Uiso 1 1 d . . . . .
H56 H 0.1741 -0.1576 0.3330 0.052 Uiso 1 1 calc R U . . .
C57 C -0.1811(9) 0.1166(7) 0.3402(4) 0.041(3) Uiso 1 1 d . . . . .
C58 C 0.2116(8) 0.4430(7) 0.3446(3) 0.033(3) Uiso 1 1 d . . . . .
C59 C 0.1641(9) 0.0424(7) 0.0073(4) 0.043(4) Uiso 1 1 d . . . . .
H59 H 0.1119 0.0223 0.0045 0.052 Uiso 1 1 calc R U . . .
C60 C 0.7192(8) 0.3731(7) 0.1241(3) 0.036(3) Uiso 1 1 d . . . . .
H60 H 0.7546 0.4146 0.1316 0.043 Uiso 1 1 calc R U . . .
C61 C 0.3623(8) 0.5935(7) 0.2660(3) 0.034(3) Uiso 1 1 d . . . . .
C62 C -0.1507(9) 0.2222(8) 0.2045(4) 0.044(4) Uiso 1 1 d . . . . .
C63 C 0.0102(8) 0.4508(7) 0.3738(3) 0.036(3) Uiso 1 1 d . . . . .
H63 H 0.0189 0.4772 0.3958 0.043 Uiso 1 1 calc R U . . .
C64 C 0.1329(9) 0.4327(7) 0.3911(3) 0.039(3) Uiso 1 1 d . . . . .
C65 C 0.7820(10) 0.2325(9) 0.4945(4) 0.057(4) Uiso 1 1 d . . . . .
H65A H 0.7843 0.2197 0.5189 0.085 Uiso 1 1 calc R U . . .
H65B H 0.8094 0.2793 0.4949 0.085 Uiso 1 1 calc R U . . .
H65C H 0.8047 0.2039 0.4808 0.085 Uiso 1 1 calc R U . . .
C66 C 0.4654(8) 0.7380(7) 0.1503(3) 0.033(3) Uiso 1 1 d . . . . .
C67 C 0.3817(9) 0.1286(7) 0.3703(4) 0.041(3) Uiso 1 1 d . . . . .
C68 C 0.3998(8) 0.4922(6) 0.1894(3) 0.029(3) Uiso 1 1 d . . . . .
C70 C -0.1079(8) 0.4848(7) 0.3580(3) 0.036(3) Uiso 1 1 d . . . . .
H70 H -0.0953 0.5138 0.3793 0.043 Uiso 1 1 calc R U . . .
C71 C 0.3601(10) 0.2125(8) 0.4530(4) 0.050(4) Uiso 1 1 d . . . . .
C72 C -0.1988(10) 0.1478(8) 0.2441(4) 0.052(4) Uiso 1 1 d . . . . .
H72 H -0.2265 0.1205 0.2234 0.062 Uiso 1 1 calc R U . . .
C73 C 0.3770(12) 0.1586(10) 0.4720(5) 0.068(5) Uiso 1 1 d . . . . .
H19 H 0.4260 0.1622 0.4848 0.081 Uiso 1 1 calc R U . . .
C74 C 0.7841(9) 0.7555(8) 0.1540(4) 0.044(4) Uiso 1 1 d . . . . .
C75 C 0.0619(11) -0.0772(9) 0.0783(4) 0.057(4) Uiso 1 1 d . . . . .
H75 H 0.0205 -0.1148 0.0710 0.068 Uiso 1 1 calc R U . . .
C76 C 0.0570(10) 0.2990(8) 0.4699(4) 0.051(4) Uiso 1 1 d . . . . .
C77 C 0.2901(9) 0.2077(8) 0.4323(4) 0.041(3) Uiso 1 1 d . . . . .
C78 C 0.3507(10) -0.0055(8) 0.1721(4) 0.050(4) Uiso 1 1 d . . . . .
H78A H 0.3609 -0.0425 0.1855 0.074 Uiso 1 1 calc R U . . .
H78B H 0.3631 -0.0106 0.1483 0.074 Uiso 1 1 calc R U . . .
H78C H 0.2975 -0.0060 0.1700 0.074 Uiso 1 1 calc R U . . .
C79 C -0.0635(8) 0.4417(7) 0.3517(3) 0.036(3) Uiso 1 1 d . . . . .
C80 C -0.0784(8) 0.2545(7) 0.1951(3) 0.037(3) Uiso 1 1 d . . . . .
C81 C 0.7840(9) 0.5897(8) 0.1676(4) 0.046(4) Uiso 1 1 d . . . . .
H81 H 0.7820 0.6019 0.1439 0.055 Uiso 1 1 calc R U . . .
C82 C 0.8507(9) 0.6087(7) 0.1900(3) 0.040(3) Uiso 1 1 d . . . . .
H82 H 0.8937 0.6326 0.1815 0.048 Uiso 1 1 calc R U . . .
C83 C 0.7192(8) 0.5538(7) 0.1770(3) 0.037(3) Uiso 1 1 d . . . . .
C84 C -0.0098(10) 0.2794(8) 0.2218(4) 0.044(4) Uiso 1 1 d . . . . .
C85 C 0.2618(7) 0.2511(6) 0.1020(3) 0.025(3) Uiso 1 1 d . . . . .
H85 H 0.2520 0.2559 0.1255 0.030 Uiso 1 1 calc R U . . .
C86 C 0.4273(9) -0.0052(7) 0.0406(3) 0.036(3) Uiso 1 1 d . . . . .
C87 C 0.2186(9) 0.7186(8) 0.1631(4) 0.044(4) Uiso 1 1 d . . . . .
C88 C 0.0116(8) 0.2454(6) 0.3725(3) 0.033(3) Uiso 1 1 d . . . . .
H88 H -0.0323 0.2400 0.3552 0.040 Uiso 1 1 calc R U . . .
C89 C 0.1537(10) 0.7273(8) 0.1415(4) 0.050(4) Uiso 1 1 d . . . . .
C90 C 0.5402(8) 0.7531(6) 0.1688(3) 0.029(3) Uiso 1 1 d . . . . .
C91 C 0.7070(9) 0.3856(7) 0.5344(3) 0.039(3) Uiso 1 1 d . . . . .
H91 H 0.7475 0.4201 0.5468 0.046 Uiso 1 1 calc R U . . .
C92 C 0.0579(9) 0.1907(7) 0.3282(3) 0.040(3) Uiso 1 1 d . . . . .
C93 C 0.7492(10) 0.4212(8) 0.0054(4) 0.055(4) Uiso 1 1 d . . . . .
H93A H 0.7801 0.3938 0.0175 0.082 Uiso 1 1 calc R U . . .
H93B H 0.7749 0.4686 0.0109 0.082 Uiso 1 1 calc R U . . .
H93C H 0.7409 0.4098 -0.0203 0.082 Uiso 1 1 calc R U . . .
C94 C 0.1879(10) 0.4344(8) 0.4522(4) 0.051(4) Uiso 1 1 d . . . . .
H94 H 0.1858 0.4365 0.4768 0.062 Uiso 1 1 calc R U . . .
C95 C -0.2126(10) 0.0489(8) 0.3360(4) 0.051(4) Uiso 1 1 d . . . . .
H95 H -0.2114 0.0235 0.3559 0.061 Uiso 1 1 calc R U . . .
C96 C 0.6687(8) 0.3442(7) 0.1453(3) 0.037(3) Uiso 1 1 d . . . . .
H96 H 0.6704 0.3678 0.1674 0.044 Uiso 1 1 calc R U . . .
C97 C 0.3266(9) 0.7575(7) 0.2112(3) 0.041(3) Uiso 1 1 d . . . . .
H97 H 0.3606 0.7974 0.2227 0.049 Uiso 1 1 calc R U . . .
C98 C 0.1210(10) 0.5783(9) 0.0423(4) 0.055(4) Uiso 1 1 d . . . . .
H98 H 0.0853 0.5527 0.0231 0.066 Uiso 1 1 calc R U . . .
C99 C 0.3336(7) 0.2721(6) 0.0963(3) 0.027(3) Uiso 1 1 d . . . . .
C100 C -0.2067(11) 0.2155(8) 0.1430(4) 0.056(4) Uiso 1 1 d . . . . .
H100 H -0.2505 0.2031 0.1252 0.067 Uiso 1 1 calc R U . . .
C101 C -0.0738(10) 0.2659(8) 0.1617(4) 0.055(4) Uiso 1 1 d . . . . .
H101 H -0.0268 0.2881 0.1561 0.066 Uiso 1 1 calc R U . . .
C102 C 0.7900(10) 0.5532(8) 0.2353(4) 0.051(4) Uiso 1 1 d . . . . .
H102 H 0.7918 0.5406 0.2588 0.061 Uiso 1 1 calc R U . . .
C103 C 0.3500(8) 0.2652(6) 0.0620(3) 0.029(3) Uiso 1 1 d . . . . .
C104 C -0.1364(11) 0.2461(9) 0.1344(4) 0.059(4) Uiso 1 1 d . . . . .
H104 H -0.1315 0.2532 0.1105 0.071 Uiso 1 1 calc R U . . .
C105 C 0.2351(12) -0.2077(10) 0.3859(5) 0.068(5) Uiso 1 1 d . . . . .
H105 H 0.1873 -0.2347 0.3750 0.081 Uiso 1 1 calc R U . . .
C106 C -0.1665(11) 0.4855(10) 0.3349(4) 0.066(5) Uiso 1 1 d . . . . .
H106 H -0.1887 0.5222 0.3370 0.079 Uiso 1 1 calc R U . . .
C107 C 0.3771(11) 0.1679(9) -0.0897(4) 0.059(4) Uiso 1 1 d . . . . .
H10A H 0.3794 0.1273 -0.1034 0.089 Uiso 1 1 calc R U . . .
H10B H 0.4261 0.2002 -0.0861 0.089 Uiso 1 1 calc R U . . .
H10C H 0.3390 0.1876 -0.1027 0.089 Uiso 1 1 calc R U . . .
C108 C -0.1397(14) 0.1165(11) 0.4010(5) 0.090(7) Uiso 1 1 d . . . . .
H10D H -0.1883 0.0855 0.4015 0.135 Uiso 1 1 calc R U . . .
H10E H -0.1252 0.1476 0.4226 0.135 Uiso 1 1 calc R U . . .
H10F H -0.1017 0.0911 0.3999 0.135 Uiso 1 1 calc R U . . .
C109 C 0.5800(10) 0.0233(8) 0.0573(4) 0.051(4) Uiso 1 1 d . . . . .
H109 H 0.6327 0.0322 0.0652 0.061 Uiso 1 1 calc R U . . .
C110 C 0.2158(9) 0.2171(8) 0.0411(4) 0.046(4) Uiso 1 1 d . . . . .
H110 H 0.1757 0.1989 0.0220 0.055 Uiso 1 1 calc R U . . .
C111 C 0.5442(10) -0.0382(9) 0.0416(4) 0.054(4) Uiso 1 1 d . . . . .
H111 H 0.5713 -0.0695 0.0356 0.065 Uiso 1 1 calc R U . . .
C112 C 0.4650(10) -0.0543(9) 0.0344(4) 0.055(4) Uiso 1 1 d . . . . .
H112 H 0.4376 -0.0983 0.0253 0.065 Uiso 1 1 calc R U . . .
C113 C 0.3632(8) 0.1649(7) 0.3411(3) 0.036(3) Uiso 1 1 d . . . . .
C114 C 0.8047(11) 0.7460(9) 0.1194(4) 0.061(5) Uiso 1 1 d . . . . .
C115 C 0.5442(9) 0.0759(7) 0.0628(4) 0.042(3) Uiso 1 1 d . . . . .
C116 C 0.2070(9) 0.3176(7) 0.1955(4) 0.046(4) Uiso 1 1 d . . . . .
H11A H 0.1709 0.3156 0.1736 0.069 Uiso 1 1 calc R U . . .
H11B H 0.1942 0.2755 0.2065 0.069 Uiso 1 1 calc R U . . .
H11C H 0.2576 0.3244 0.1898 0.069 Uiso 1 1 calc R U . . .
C117 C 0.2485(10) 0.0963(8) 0.4509(4) 0.052(4) Uiso 1 1 d . . . . .
H117 H 0.2097 0.0573 0.4514 0.062 Uiso 1 1 calc R U . . .
C118 C 0.2615(10) 0.7649(8) 0.1877(4) 0.051(4) Uiso 1 1 d . . . . .
C119 C 0.1981(10) -0.0283(8) 0.2689(4) 0.047(4) Uiso 1 1 d . . . . .
C120 C -0.2098(11) 0.2042(8) 0.1773(4) 0.055(4) Uiso 1 1 d . . . . .
H120 H -0.2570 0.1820 0.1828 0.066 Uiso 1 1 calc R U . . .
C121 C 0.2472(11) 0.8325(9) 0.1924(4) 0.062(5) Uiso 1 1 d . . . . .
H121 H 0.2777 0.8665 0.2097 0.074 Uiso 1 1 calc R U . . .
C122 C 0.8398(11) 0.7895(9) 0.2171(4) 0.057(4) Uiso 1 1 d . . . . .
H122 H 0.8856 0.8090 0.2328 0.069 Uiso 1 1 calc R U . . .
C123 C 0.3089(8) 0.4933(7) 0.0813(3) 0.033(3) Uiso 1 1 d . . . . .
H123 H 0.2881 0.4918 0.0569 0.039 Uiso 1 1 calc R U . . .
C124 C -0.2459(12) 0.0177(11) 0.3025(5) 0.072(5) Uiso 1 1 d . . . . .
H124 H -0.2685 -0.0290 0.3000 0.087 Uiso 1 1 calc R U . . .
C125 C 0.1429(13) 0.7940(11) 0.1464(5) 0.080(6) Uiso 1 1 d . . . . .
H125 H 0.1019 0.8051 0.1320 0.095 Uiso 1 1 calc R U . . .
C126 C 0.8437(12) 0.7801(10) 0.1816(5) 0.067(5) Uiso 1 1 d . . . . .
C127 C 0.3231(12) 0.1033(11) 0.4715(5) 0.076(6) Uiso 1 1 d . . . . .
H127 H 0.3333 0.0679 0.4847 0.091 Uiso 1 1 calc R U . . .
C128 C 0.1897(13) 0.8414(12) 0.1709(5) 0.083(6) Uiso 1 1 d . . . . .
H128 H 0.1796 0.8843 0.1725 0.100 Uiso 1 1 calc R U . . .
C129 C -0.2096(11) 0.1215(9) 0.2761(4) 0.056(4) Uiso 1 1 d . . . . .
C130 C 0.7372(8) 0.2907(7) 0.3652(3) 0.037(3) Uiso 1 1 d . . . . .
H130 H 0.7705 0.3338 0.3706 0.044 Uiso 1 1 calc R U . . .
C131 C 0.6949(17) 0.8953(14) 0.2031(7) 0.120(9) Uiso 1 1 d . . . . .
H13D H 0.6961 0.9147 0.1803 0.179 Uiso 1 1 calc R U . . .
H13E H 0.7456 0.8927 0.2135 0.179 Uiso 1 1 calc R U . . .
H13F H 0.6767 0.9235 0.2193 0.179 Uiso 1 1 calc R U . . .
C132 C 0.9336(12) 0.7909(9) 0.1433(4) 0.063(5) Uiso 1 1 d . . . . .
H132 H 0.9845 0.8012 0.1402 0.075 Uiso 1 1 calc R U . . .
C133 C 0.4681(11) -0.0896(10) 0.4711(4) 0.067(5) Uiso 1 1 d . . . . .
H16 H 0.4320 -0.0988 0.4874 0.100 Uiso 1 1 calc R U . . .
H17 H 0.5082 -0.0500 0.4808 0.100 Uiso 1 1 calc R U . . .
H18 H 0.4896 -0.1282 0.4683 0.100 Uiso 1 1 calc R U . . .
C134 C 0.6363(8) 0.2124(7) 0.3246(3) 0.036(3) Uiso 1 1 d . . . . .
C136 C -0.2470(11) 0.0499(9) 0.2755(4) 0.060(4) Uiso 1 1 d . . . . .
H136 H -0.2734 0.0268 0.2534 0.072 Uiso 1 1 calc R U . . .
C137 C 0.9205(11) 0.8006(9) 0.1728(5) 0.064(5) Uiso 1 1 d . . . . .
H137 H 0.9610 0.8222 0.1912 0.077 Uiso 1 1 calc R U . . .
C138 C 0.3846(8) 0.5550(6) 0.1338(3) 0.028(3) Uiso 1 1 d . . . . .
C139 C 0.5639(9) 0.3330(8) 0.0257(4) 0.043(4) Uiso 1 1 d . . . . .
C140 C 0.0393(13) 0.6792(11) 0.0999(5) 0.085(6) Uiso 1 1 d . . . . .
H14A H 0.0089 0.6922 0.1164 0.127 Uiso 1 1 calc R U . . .
H14B H 0.0136 0.6351 0.0876 0.127 Uiso 1 1 calc R U . . .
H14C H 0.0466 0.7122 0.0824 0.127 Uiso 1 1 calc R U . . .
C141 C 0.1373(12) -0.0202(10) 0.2441(5) 0.071(5) Uiso 1 1 d . . . . .
H141 H 0.1469 0.0021 0.2236 0.086 Uiso 1 1 calc R U . . .
C142 C 0.1069(15) 0.0936(12) 0.4105(6) 0.101(7) Uiso 1 1 d . . . . .
H14D H 0.1216 0.0529 0.4174 0.151 Uiso 1 1 calc R U . . .
H14E H 0.0749 0.0846 0.3870 0.151 Uiso 1 1 calc R U . . .
H14F H 0.0791 0.1080 0.4279 0.151 Uiso 1 1 calc R U . . .
C143 C 0.8778(13) 0.7653(11) 0.1133(5) 0.079(6) Uiso 1 1 d . . . . .
H143 H 0.8896 0.7614 0.0902 0.095 Uiso 1 1 calc R U . . .
C144 C 0.7520(14) 0.6978(12) 0.0595(5) 0.097(7) Uiso 1 1 d . . . . .
H2 H 0.7806 0.7376 0.0505 0.145 Uiso 1 1 calc R U . . .
H4 H 0.7034 0.6811 0.0438 0.145 Uiso 1 1 calc R U . . .
H7 H 0.7800 0.6630 0.0603 0.145 Uiso 1 1 calc R U . . .
C145 C 0.6394(9) 0.2974(7) -0.0154(3) 0.040(3) Uiso 1 1 d . . . . .
H145 H 0.6817 0.3076 -0.0270 0.048 Uiso 1 1 calc R U . . .
C146 C 0.4902(14) -0.0489(12) 0.2486(6) 0.094(7) Uiso 1 1 d . . . . .
H14G H 0.4816 -0.0817 0.2661 0.140 Uiso 1 1 calc R U . . .
H14H H 0.5131 -0.0664 0.2301 0.140 Uiso 1 1 calc R U . . .
H14I H 0.4422 -0.0405 0.2379 0.140 Uiso 1 1 calc R U . . .
C147 C 0.5337(12) 0.2836(10) 0.5630(5) 0.065(5) Uiso 1 1 d . . . . .
C148 C 0.3045(13) -0.0683(11) 0.0087(5) 0.084(6) Uiso 1 1 d . . . . .
H14J H 0.3148 -0.0538 -0.0143 0.126 Uiso 1 1 calc R U . . .
H14K H 0.2511 -0.0737 0.0095 0.126 Uiso 1 1 calc R U . . .
H14L H 0.3177 -0.1111 0.0121 0.126 Uiso 1 1 calc R U . . .
C149 C 0.0984(12) 0.3212(10) 0.5323(4) 0.070(5) Uiso 1 1 d . . . . .
H14M H 0.1008 0.3691 0.5342 0.104 Uiso 1 1 calc R U . . .
H14N H 0.1376 0.3120 0.5503 0.104 Uiso 1 1 calc R U . . .
H14O H 0.0491 0.2960 0.5362 0.104 Uiso 1 1 calc R U . . .
C150 C 0.2145(12) 0.6286(10) 0.3227(5) 0.070(5) Uiso 1 1 d . . . . .
H15A H 0.2688 0.6367 0.3304 0.105 Uiso 1 1 calc R U . . .
H15B H 0.1893 0.6192 0.3432 0.105 Uiso 1 1 calc R U . . .
H15C H 0.2029 0.6684 0.3126 0.105 Uiso 1 1 calc R U . . .
C151 C 0.0493(14) -0.0793(11) 0.2776(5) 0.087(6) Uiso 1 1 d . . . . .
H151 H -0.0011 -0.0962 0.2807 0.105 Uiso 1 1 calc R U . . .
C152 C 0.0050(12) 0.5304(10) 0.2852(5) 0.074(5) Uiso 1 1 d . . . . .
H15D H 0.0171 0.5585 0.3077 0.111 Uiso 1 1 calc R U . . .
H15E H -0.0485 0.5075 0.2806 0.111 Uiso 1 1 calc R U . . .
H15F H 0.0165 0.5584 0.2659 0.111 Uiso 1 1 calc R U . . .
C153 C 0.1050(13) -0.0915(10) 0.3027(5) 0.077(6) Uiso 1 1 d . . . . .
H153 H 0.0928 -0.1134 0.3230 0.092 Uiso 1 1 calc R U . . .
C154 C 0.0604(15) -0.0452(12) 0.2491(6) 0.093(7) Uiso 1 1 d . . . . .
H154 H 0.0195 -0.0379 0.2329 0.111 Uiso 1 1 calc R U . . .
C155 C 0.4744(9) 0.8575(8) 0.1458(4) 0.044(4) Uiso 1 1 d . . . . .
H155 H 0.4539 0.8930 0.1375 0.052 Uiso 1 1 calc R U . . .
C156 C 0.3726(8) 0.4983(7) 0.1523(3) 0.034(3) Uiso 1 1 d . . . . .
C157 C 0.4231(18) 0.1961(15) 0.5636(7) 0.133(10) Uiso 1 1 d . . . . .
H11 H 0.4507 0.1722 0.5802 0.200 Uiso 1 1 calc R U . . .
H12 H 0.3846 0.1637 0.5468 0.200 Uiso 1 1 calc R U . . .
H15 H 0.3991 0.2243 0.5769 0.200 Uiso 1 1 calc R U . . .
C158 C 0.2675(8) -0.1519(6) 0.3705(3) 0.030(3) Uiso 1 1 d . . . . .
C160 C 0.1201(9) 0.4354(8) 0.0924(4) 0.047(4) Uiso 1 1 d . . . . .
C161 C 0.6874(9) 0.1799(8) 0.3809(4) 0.048(4) Uiso 1 1 d . . . . .
H161 H 0.6864 0.1480 0.3980 0.058 Uiso 1 1 calc R U . . .
C162 C 0.2751(8) 0.1905(7) 0.2172(3) 0.036(3) Uiso 1 1 d . . . . .
H16A H 0.2579 0.2132 0.1968 0.055 Uiso 1 1 calc R U . . .
H16B H 0.2805 0.2190 0.2391 0.055 Uiso 1 1 calc R U . . .
H16C H 0.2383 0.1481 0.2178 0.055 Uiso 1 1 calc R U . . .
C165 C 0.6369(8) 0.5865(7) 0.1316(3) 0.032(3) Uiso 1 1 d . . . . .
H165 H 0.6721 0.6288 0.1358 0.038 Uiso 1 1 calc R U . . .
C168 C 0.4341(8) 0.7907(6) 0.1384(3) 0.029(3) Uiso 1 1 d . . . . .
H168 H 0.3846 0.7805 0.1251 0.035 Uiso 1 1 calc R U . . .
C169 C 0.2934(9) 0.4366(7) 0.0975(3) 0.039(3) Uiso 1 1 d . . . . .
H169 H 0.2614 0.3970 0.0847 0.046 Uiso 1 1 calc R U . . .
C172 C 0.2524(9) 0.0657(8) 0.3615(4) 0.046(4) Uiso 1 1 d . . . . .
H172 H 0.2140 0.0329 0.3688 0.055 Uiso 1 1 calc R U . . .
C173 C 0.6393(9) 0.1634(7) 0.3488(4) 0.041(3) Uiso 1 1 d . . . . .
C176 C 0.4797(8) 0.6666(7) 0.2915(3) 0.037(3) Uiso 1 1 d . . . . .
H176 H 0.4821 0.6351 0.3086 0.045 Uiso 1 1 calc R U . . .
C177 C 0.6300(8) 0.3427(7) 0.0085(3) 0.032(3) Uiso 1 1 d . . . . .
C179 C -0.0533(9) 0.2945(8) 0.4111(4) 0.047(4) Uiso 1 1 d . . . . .
H179 H -0.0902 0.2929 0.3907 0.056 Uiso 1 1 calc R U . . .
C180 C 0.3539(8) 0.5548(7) 0.0982(3) 0.035(3) Uiso 1 1 d . . . . .
H180 H 0.3629 0.5940 0.0860 0.042 Uiso 1 1 calc R U . . .
C181 C 0.5933(10) 0.1641(8) 0.4439(4) 0.050(4) Uiso 1 1 d . . . . .
C182 C 0.5459(10) 0.8694(9) 0.1658(4) 0.051(4) Uiso 1 1 d . . . . .
H182 H 0.5732 0.9144 0.1727 0.061 Uiso 1 1 calc R U . . .
C187 C 0.3246(8) 0.4364(6) 0.1332(3) 0.029(3) Uiso 1 1 d . . . . .
H187 H 0.3148 0.3964 0.1448 0.035 Uiso 1 1 calc R U . . .
C189 C 0.5255(9) 0.2235(8) -0.0081(3) 0.042(3) Uiso 1 1 d . . . . .
H189 H 0.4887 0.1826 -0.0153 0.051 Uiso 1 1 calc R U . . .
C190 C 0.3323(9) -0.1080(8) 0.3879(4) 0.045(4) Uiso 1 1 d . . . . .
C195 C 0.5786(9) -0.0237(8) 0.3498(4) 0.045(4) Uiso 1 1 d . . . . .
C196 C 0.5049(9) 0.4355(7) 0.4325(3) 0.039(3) Uiso 1 1 d . . . . .
C198 C 0.6183(11) 0.0481(9) 0.3531(4) 0.056(4) Uiso 1 1 d . . . . .
H198 H 0.6684 0.0598 0.3656 0.067 Uiso 1 1 calc R U . . .
C199 C 0.4163(9) 0.6553(8) 0.2659(4) 0.042(3) Uiso 1 1 d . . . . .
C200 C 0.8175(9) 0.4613(8) 0.4385(4) 0.045(4) Uiso 1 1 d . . . . .
H200 H 0.8098 0.4737 0.4150 0.054 Uiso 1 1 calc R U . . .
C201 C 0.8992(10) 0.4670(8) 0.4944(4) 0.047(4) Uiso 1 1 d . . . . .
H201 H 0.9467 0.4818 0.5094 0.056 Uiso 1 1 calc R U . . .
C202 C 0.2898(9) 0.2380(7) 0.0339(3) 0.038(3) Uiso 1 1 d . . . . .
H202 H 0.2988 0.2338 0.0102 0.046 Uiso 1 1 calc R U . . .
C204 C 0.1919(10) 0.0689(8) -0.0227(4) 0.048(4) Uiso 1 1 d . . . . .
C209 C 0.2011(8) 0.2223(7) 0.0740(3) 0.033(3) Uiso 1 1 d . . . . .
H209 H 0.1514 0.2072 0.0785 0.040 Uiso 1 1 calc R U . . .
C210 C 0.0926(9) 0.3664(8) 0.0855(4) 0.048(4) Uiso 1 1 d . . . . .
H210 H 0.0829 0.3386 0.1041 0.058 Uiso 1 1 calc R U . . .
C213 C 0.4996(9) -0.0458(8) 0.3380(4) 0.045(4) Uiso 1 1 d . . . . .
C215 C 0.7373(9) 0.2424(7) 0.3887(4) 0.041(3) Uiso 1 1 d . . . . .
H215 H 0.7720 0.2519 0.4104 0.049 Uiso 1 1 calc R U . . .
C216 C 0.2335(9) 0.1007(7) 0.3318(3) 0.038(3) Uiso 1 1 d . . . . .
H216 H 0.1835 0.0914 0.3192 0.046 Uiso 1 1 calc R U . . .
C222 C 0.3249(9) 0.0781(8) 0.3800(4) 0.047(4) Uiso 1 1 d . . . . .
H222 H 0.3365 0.0526 0.3991 0.056 Uiso 1 1 calc R U . . .
C223 C 0.1437(10) 0.6519(8) 0.0406(4) 0.048(4) Uiso 1 1 d . . . . .
C226 C 0.1547(12) 0.0856(9) -0.0850(5) 0.065(5) Uiso 1 1 d . . . . .
H226 H 0.1172 0.0783 -0.1057 0.078 Uiso 1 1 calc R U . . .
C227 C -0.0643(10) 0.3197(8) 0.4433(4) 0.047(4) Uiso 1 1 d . . . . .
H227 H -0.1073 0.3358 0.4455 0.057 Uiso 1 1 calc R U . . .
C228 C 0.6496(10) 0.3557(8) 0.5543(4) 0.046(4) Uiso 1 1 d . . . . .
C229 C 0.6395(10) 0.0413(9) 0.4524(4) 0.057(4) Uiso 1 1 d . . . . .
H229 H 0.6552 0.0012 0.4557 0.069 Uiso 1 1 calc R U . . .
C231 C -0.0075(8) 0.3202(7) 0.4732(3) 0.039(3) Uiso 1 1 d . . . . .
H231 H -0.0139 0.3355 0.4960 0.046 Uiso 1 1 calc R U . . .
C233 C 0.5908(10) 0.3044(8) 0.5408(4) 0.050(4) Uiso 1 1 d . . . . .
C238 C 0.5367(11) 0.7649(9) 0.2687(4) 0.061(5) Uiso 1 1 d . . . . .
H238 H 0.5796 0.8007 0.2690 0.073 Uiso 1 1 calc R U . . .
C245 C 0.4787(8) 0.3892(7) 0.4536(3) 0.034(3) Uiso 1 1 d . . . . .
C247 C 0.0680(8) 0.2782(7) 0.4362(3) 0.034(3) Uiso 1 1 d . . . . .
C249 C 0.5388(9) 0.7201(8) 0.2938(4) 0.045(4) Uiso 1 1 d . . . . .
H249 H 0.5808 0.7265 0.3124 0.054 Uiso 1 1 calc R U . . .
C250 C 0.7585(9) 0.4204(7) 0.4512(3) 0.038(3) Uiso 1 1 d . . . . .
C251 C 0.6268(12) -0.0656(9) 0.3605(4) 0.063(5) Uiso 1 1 d . . . . .
H251 H 0.6790 -0.0493 0.3692 0.076 Uiso 1 1 calc R U . . .
C252 C 0.3670(9) -0.1227(7) 0.4215(3) 0.039(3) Uiso 1 1 d . . . . .
C253 C 0.5643(11) 0.4522(9) 0.5052(5) 0.065(5) Uiso 1 1 d . . . . .
H253 H 0.5873 0.4561 0.5294 0.078 Uiso 1 1 calc R U . . .
C254 C 0.5879(8) 0.2352(7) -0.0236(3) 0.037(3) Uiso 1 1 d . . . . .
H254 H 0.5961 0.2019 -0.0395 0.044 Uiso 1 1 calc R U . . .
C255 C 0.1873(9) 0.0316(7) 0.1004(3) 0.038(3) Uiso 1 1 d . . . . .
C258 C 0.4143(8) 0.7029(7) 0.2427(3) 0.036(3) Uiso 1 1 d . . . . .
C260 C 0.8885(9) 0.4845(7) 0.4600(3) 0.041(3) Uiso 1 1 d . . . . .
H260 H 0.9287 0.5120 0.4510 0.050 Uiso 1 1 calc R U . . .
C261 C 0.7685(9) 0.4104(7) 0.4859(3) 0.037(3) Uiso 1 1 d . . . . .
C266 C 0.5721(12) 0.0417(10) 0.4309(5) 0.070(5) Uiso 1 1 d . . . . .
H266 H 0.5407 0.0013 0.4186 0.084 Uiso 1 1 calc R U . . .
C267 C 0.6614(9) 0.1635(8) 0.4643(4) 0.045(4) Uiso 1 1 d . . . . .
C270 C 0.0811(10) -0.0508(8) 0.1127(4) 0.050(4) Uiso 1 1 d . . . . .
H270 H 0.0517 -0.0696 0.1295 0.060 Uiso 1 1 calc R U . . .
C271 C 0.8393(9) 0.4277(8) 0.5061(4) 0.047(4) Uiso 1 1 d . . . . .
H271 H 0.8468 0.4119 0.5290 0.056 Uiso 1 1 calc R U . . .
C273 C 0.0870(10) 0.3771(8) 0.0223(4) 0.049(4) Uiso 1 1 d . . . . .
H273 H 0.0758 0.3565 -0.0013 0.059 Uiso 1 1 calc R U . . .
C274 C 0.0088(8) 0.2718(7) 0.4074(3) 0.035(3) Uiso 1 1 d . . . . .
C280 C 0.4735(9) 0.7594(8) 0.2427(4) 0.044(4) Uiso 1 1 d . . . . .
H280 H 0.4707 0.7918 0.2261 0.053 Uiso 1 1 calc R U . . .
C281 C 0.5412(11) 0.3126(9) 0.5960(4) 0.060(5) Uiso 1 1 d . . . . .
H281 H 0.5028 0.2986 0.6096 0.073 Uiso 1 1 calc R U . . .
C283 C 0.3348(12) -0.1801(10) 0.4359(5) 0.067(5) Uiso 1 1 d . . . . .
H283 H 0.3562 -0.1893 0.4588 0.080 Uiso 1 1 calc R U . . .
C285 C 0.0801(10) 0.3395(9) 0.0505(4) 0.055(4) Uiso 1 1 d . . . . .
H285 H 0.0658 0.2922 0.0459 0.066 Uiso 1 1 calc R U . . .
C290 C 0.2692(9) 0.0971(7) -0.0243(3) 0.040(3) Uiso 1 1 d . . . . .
C291 C 0.2886(8) 0.1474(7) 0.3221(3) 0.035(3) Uiso 1 1 d . . . . .
H291 H 0.2770 0.1697 0.3017 0.042 Uiso 1 1 calc R U . . .
C296 C 0.2015(11) 0.6936(9) 0.0627(4) 0.059(4) Uiso 1 1 d . . . . .
C300 C 0.1103(11) 0.4445(9) 0.0288(4) 0.061(5) Uiso 1 1 d . . . . .
H300 H 0.1179 0.4708 0.0095 0.073 Uiso 1 1 calc R U . . .
C301 C 0.6587(10) 0.3859(9) 0.5897(4) 0.056(4) Uiso 1 1 d . . . . .
H301 H 0.7014 0.4212 0.5991 0.067 Uiso 1 1 calc R U . . .
C302 C 0.5918(9) 0.5017(8) 0.4808(4) 0.046(4) Uiso 1 1 d . . . . .
H302 H 0.6296 0.5413 0.4897 0.056 Uiso 1 1 calc R U . . .
C306 C 0.8268(12) 0.8491(10) 0.2852(5) 0.069(5) Uiso 1 1 d . . . . .
H306 H 0.8515 0.8812 0.2713 0.083 Uiso 1 1 calc R U . . .
C307 C 0.5020(9) 0.3985(8) 0.4907(4) 0.046(4) Uiso 1 1 d . . . . .
H307 H 0.4765 0.3694 0.5057 0.055 Uiso 1 1 calc R U . . .
C309 C 0.5631(8) 0.4903(7) 0.4463(3) 0.039(3) Uiso 1 1 d . . . . .
H309 H 0.5834 0.5209 0.4305 0.047 Uiso 1 1 calc R U . . .
C310 C 0.5515(9) 0.1010(8) 0.4275(4) 0.043(3) Uiso 1 1 d . . . . .
C311 C 0.3665(10) -0.2042(8) 0.3176(4) 0.056(4) Uiso 1 1 d . . . . .
H31A H 0.3941 -0.2286 0.3043 0.085 Uiso 1 1 calc R U . . .
H31B H 0.3140 -0.2140 0.3058 0.085 Uiso 1 1 calc R U . . .
H31C H 0.3688 -0.2182 0.3418 0.085 Uiso 1 1 calc R U . . .
C314 C 0.7969(13) 0.8232(11) 0.3415(6) 0.082(6) Uiso 1 1 d . . . . .
H314 H 0.8001 0.8345 0.3662 0.099 Uiso 1 1 calc R U . . .
C317 C 0.6037(12) 0.3625(10) 0.6102(5) 0.074(5) Uiso 1 1 d . . . . .
H317 H 0.6095 0.3811 0.6339 0.089 Uiso 1 1 calc R U . . .
C323 C 0.1234(9) 0.4760(8) 0.0627(4) 0.044(4) Uiso 1 1 d . . . . .
C327 C 0.2280(10) 0.1160(8) -0.0875(4) 0.052(4) Uiso 1 1 d . . . . .
H327 H 0.2403 0.1320 -0.1091 0.062 Uiso 1 1 calc R U . . .
C330 C 0.6827(12) 0.1029(9) 0.4688(5) 0.069(5) Uiso 1 1 d . . . . .
H330 H 0.7289 0.1042 0.4838 0.082 Uiso 1 1 calc R U . . .
C334 C 0.1726(13) 0.7908(11) 0.0341(5) 0.079(6) Uiso 1 1 d . . . . .
H334 H 0.1792 0.8377 0.0332 0.094 Uiso 1 1 calc R U . . .
C338 C 0.1052(9) -0.0472(8) 0.0537(4) 0.046(4) Uiso 1 1 d . . . . .
H338 H 0.0936 -0.0649 0.0295 0.056 Uiso 1 1 calc R U . . .
C342 C 0.6882(8) 0.2748(7) 0.3341(3) 0.033(3) Uiso 1 1 d . . . . .
H342 H 0.6889 0.3078 0.3177 0.040 Uiso 1 1 calc R U . . .
C358 C 0.7846(11) 0.7926(9) 0.2681(4) 0.060(5) Uiso 1 1 d . . . . .
C359 C 0.4718(10) -0.1146(8) 0.3352(4) 0.051(4) Uiso 1 1 d . . . . .
C360 C 0.1344(11) 0.0657(9) -0.0532(4) 0.059(4) Uiso 1 1 d . . . . .
H360 H 0.0829 0.0499 -0.0516 0.071 Uiso 1 1 calc R U . . .
C368 C 0.5195(13) -0.1589(11) 0.3458(5) 0.075(5) Uiso 1 1 d . . . . .
H368 H 0.4990 -0.2059 0.3443 0.090 Uiso 1 1 calc R U . . .
C377 C 0.7388(10) 0.7467(9) 0.2891(4) 0.056(4) Uiso 1 1 d . . . . .
C379 C 0.2186(11) 0.7643(9) 0.0613(4) 0.055(4) Uiso 1 1 d . . . . .
C390 C 0.2705(13) -0.2247(12) 0.4166(5) 0.083(6) Uiso 1 1 d . . . . .
H390 H 0.2517 -0.2668 0.4250 0.099 Uiso 1 1 calc R U . . .
C391 C 0.1182(16) 0.7455(13) 0.0091(6) 0.104(8) Uiso 1 1 d . . . . .
H391 H 0.0909 0.7625 -0.0098 0.125 Uiso 1 1 calc R U . . .
C412 C 0.5886(15) -0.1346(12) 0.3569(5) 0.089(7) Uiso 1 1 d . . . . .
H412 H 0.6180 -0.1652 0.3636 0.107 Uiso 1 1 calc R U . . .
C435 C 0.1017(16) 0.6720(13) 0.0112(6) 0.105(8) Uiso 1 1 d . . . . .
H435 H 0.0656 0.6411 -0.0059 0.125 Uiso 1 1 calc R U . . .
C437 C 0.8383(14) 0.8655(12) 0.3199(5) 0.088(6) Uiso 1 1 d . . . . .
H437 H 0.8740 0.9054 0.3301 0.105 Uiso 1 1 calc R U . . .
C464 C 0.2743(14) 0.8687(11) 0.0922(5) 0.088(6) Uiso 1 1 d . . . . .
H46A H 0.2807 0.8917 0.0707 0.132 Uiso 1 1 calc R U . . .
H46B H 0.3155 0.8902 0.1115 0.132 Uiso 1 1 calc R U . . .
H46C H 0.2264 0.8714 0.0990 0.132 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.895(9) . ?
Cu1 N2 1.945(11) . ?
Cu1 N1 1.973(12) . ?
Cu1 O2 2.028(9) . ?
Cu1 O1 2.341(9) . ?
Cu2 N4 1.914(12) . ?
Cu2 O2 1.922(10) . ?
Cu2 O8 1.928(8) . ?
Cu2 N3 1.988(10) . ?
Cu3 O8 1.881(9) . ?
Cu3 O9 1.911(9) . ?
Cu3 O7 1.915(9) . ?
Cu3 O4 1.964(8) . ?
Cu4 O4 1.895(9) . ?
Cu4 O16 1.915(9) . ?
Cu4 O3 1.920(8) . ?
Cu4 O17 1.923(10) . ?
Cu5 O11 1.860(10) . ?
Cu5 O9 1.912(9) . ?
Cu5 O10 1.944(9) . ?
Cu5 O16 1.969(9) . ?
Cu6 O14 1.874(10) . ?
Cu6 N5 1.907(11) . ?
Cu6 O11 1.945(11) . ?
Cu6 N6 1.956(13) . ?
Cu7 O29 1.896(11) . ?
Cu7 N7 1.921(12) . ?
Cu7 N8 1.982(11) . ?
Cu7 O14 2.048(10) . ?
Cu8 O19 1.889(9) . ?
Cu8 N15 1.944(9) . ?
Cu8 N16 1.957(12) . ?
Cu8 O34 1.981(9) . ?
Cu8 O35 2.338(12) . ?
Cu9 O20 1.875(8) . ?
Cu9 O34 1.922(10) . ?
Cu9 N17 1.923(13) . ?
Cu9 N18 1.948(12) . ?
Cu10 O22 1.889(8) . ?
Cu10 O20 1.915(8) . ?
Cu10 O21 1.942(9) . ?
Cu10 O33 1.944(9) . ?
Cu11 O32 1.884(9) . ?
Cu11 O36 1.895(7) . ?
Cu11 O31 1.929(9) . ?
Cu11 O33 1.929(9) . ?
Cu11 Cu12 2.992(2) . ?
Cu11 Cu19 3.013(2) . ?
Cu12 O23 1.887(8) . ?
Cu12 O36 1.904(8) . ?
Cu12 O22 1.906(9) . ?
Cu12 O24 1.948(9) . ?
Cu13 O31 1.884(8) . ?
Cu13 O30 1.905(10) . ?
Cu13 O12 1.923(9) . ?
Cu13 O24 1.956(9) . ?
Cu14 O25 1.915(9) . ?
Cu14 O12 1.927(9) . ?
Cu14 N10 1.937(11) . ?
Cu14 N9 1.978(9) . ?
Cu15 O28 1.893(10) . ?
Cu15 N13 1.906(11) . ?
Cu15 N11 1.955(14) . ?
Cu15 O25 2.030(10) . ?
Cu15 O26 2.318(10) . ?
Cu16 O48 1.891(10) . ?
Cu16 N26 1.929(11) . ?
Cu16 N29 1.956(11) . ?
Cu16 O51 1.980(8) . ?
Cu16 O50 2.346(9) . ?
Cu17 O47 1.912(9) . ?
Cu17 N23 1.926(11) . ?
Cu17 N24 1.927(10) . ?
Cu17 O51 1.928(8) . ?
Cu18 O47 1.884(9) . ?
Cu18 O45 1.890(8) . ?
Cu18 O53 1.959(8) . ?
Cu18 O46 1.964(9) . ?
Cu19 O36 1.873(9) . ?
Cu19 O52 1.888(9) . ?
Cu19 O57 1.906(8) . ?
Cu19 O53 1.943(7) . ?
Cu19 Cu20 3.017(2) . ?
Cu20 O45 1.897(8) . ?
Cu20 O36 1.902(8) . ?
Cu20 O44 1.907(9) . ?
Cu20 O43 1.963(8) . ?
Cu21 O57 1.900(8) . ?
Cu21 O39 1.903(8) . ?
Cu21 O40 1.917(10) . ?
Cu21 O43 1.944(8) . ?
Cu22 O39 1.890(9) . ?
Cu22 N22 1.915(10) . ?
Cu22 O42 1.924(8) . ?
Cu22 N21 1.979(12) . ?
Cu23 O38 1.894(9) . ?
Cu23 N20 1.908(12) . ?
Cu23 N19 1.912(12) . ?
Cu23 O42 1.993(10) . ?
Cu23 O41 2.352(11) . ?
Cu24 O168 1.874(9) . ?
Cu24 N32 1.899(10) . ?
Cu24 O60 2.008(11) . ?
Cu24 N33 2.029(14) . ?
Cu25 N34 1.908(11) . ?
Cu25 O60 1.916(10) . ?
Cu25 O56 1.923(11) . ?
Cu25 N35 1.966(11) . ?
Cu25 O61 2.326(9) . ?
Cu26 O56 1.895(10) . ?
Cu26 O55 1.916(11) . ?
Cu26 O54 1.925(8) . ?
Cu26 O62 1.955(10) . ?
Cu27 O62 1.906(10) . ?
Cu27 O65 1.914(9) . ?
Cu27 O63 1.922(9) . ?
Cu27 O64 1.926(9) . ?
Cu28 O70 1.904(7) . ?
Cu28 O54 1.906(7) . ?
Cu28 O71 1.942(9) . ?
Cu28 O65 1.951(9) . ?
Cu29 O69 1.878(9) . ?
Cu29 N28 1.923(10) . ?
Cu29 N27 1.967(13) . ?
Cu29 O15 2.020(9) . ?
Cu29 O67 2.328(9) . ?
Cu30 O70 1.895(9) . ?
Cu30 O15 1.916(7) . ?
Cu30 N30 1.938(9) . ?
Cu30 N31 1.946(11) . ?
Cl1_a O89_a 1.464(9) . ?
Cl1_a O91_a 1.465(9) . ?
Cl1_a O88_a 1.469(9) . ?
Cl1_a O90_a 1.470(9) . ?
Cl2 O84 1.31(2) . ?
Cl2 O87 1.41(4) . ?
Cl2 O86 1.42(2) . ?
Cl2 O85 1.450(16) . ?
Cl3 O121 1.412(16) . ?
Cl3 O66 1.44(3) . ?
Cl3 O133 1.443(17) . ?
Cl3 O152 1.54(3) . ?
Cl4 O81 1.354(18) . ?
Cl4 O82 1.393(14) . ?
Cl4 O83 1.430(17) . ?
Cl4 O80 1.48(2) . ?
O1 C32 1.345(16) . ?
O1 C52 1.449(17) . ?
O2 C43 1.362(16) . ?
O3 C58 1.304(17) . ?
O4 N4 1.437(12) . ?
O5 C57 1.350(17) . ?
O5 C108 1.40(2) . ?
O6 C50 1.339(18) . ?
O7 C84 1.267(18) . ?
O8 N2 1.396(14) . ?
O9 C116 1.457(15) . ?
O10 C24 1.271(16) . ?
O11 N7 1.354(14) . ?
O12 N13 1.391(14) . ?
O13 C379 1.35(2) . ?
O13 C464 1.37(2) . ?
O14 C87 1.359(17) . ?
O15 C34 1.307(15) . ?
O16 N5 1.394(14) . ?
O17 C61 1.277(15) . ?
O18 C76 1.319(18) . ?
O18 C149 1.439(18) . ?
O19 C247 1.343(16) . ?
O20 N15 1.409(13) . ?
O21 C25 1.317(15) . ?
O22 H22 0.9500 . ?
O23 C68 1.250(15) . ?
O24 N10 1.435(12) . ?
O25 C90 1.346(15) . ?
O26 C31 1.365(16) . ?
O26 C131 1.41(3) . ?
O27 C114 1.41(2) . ?
O27 C144 1.43(2) . ?
O28 C74 1.286(18) . ?
O29 C296 1.371(19) . ?
O30 C11 1.319(18) . ?
O31 H31 0.9500 . ?
O32 C35 1.293(17) . ?
O33 N17 1.442(12) . ?
O34 C77 1.336(17) . ?
O35 C142 1.36(3) . ?
O35 C51 1.363(18) . ?
O37 C147 1.37(2) . ?
O37 C157 1.41(3) . ?
O38 C233 1.339(17) . ?
O39 N20 1.411(13) . ?
O40 C44 1.351(15) . ?
O41 C267 1.363(18) . ?
O41 C65 1.431(19) . ?
O42 C181 1.306(18) . ?
O43 N22 1.441(13) . ?
O44 C21 1.263(13) . ?
O45 H45 0.9500 . ?
O46 C36 1.282(14) . ?
O47 N26 1.401(14) . ?
O48 C139 1.279(15) . ?
O49 C177 1.416(17) . ?
O49 C93 1.475(19) . ?
O50 C15 1.382(17) . ?
O50 C48 1.464(15) . ?
O51 C16 1.306(14) . ?
O52 C20 1.356(14) . ?
O53 N24 1.408(12) . ?
O54 C162 1.426(15) . ?
O55 C27 1.317(17) . ?
O56 N32 1.351(15) . ?
O57 H57 0.9500 . ?
O58 C252 1.353(17) . ?
O58 C133 1.431(18) . ?
O59 C359 1.37(2) . ?
O59 C311 1.393(19) . ?
O60 C213 1.273(17) . ?
O61 C146 1.42(2) . ?
O61 H61 0.9500 . ?
O62 N34 1.415(13) . ?
O63 C18 1.258(15) . ?
O64 C2 1.315(14) . ?
O65 N30 1.379(12) . ?
O67 C86 1.392(17) . ?
O67 C148 1.47(2) . ?
O68 C46 1.353(18) . ?
O68 C107 1.428(17) . ?
O69 C290 1.310(16) . ?
O70 N28 1.427(14) . ?
O71 C8 1.269(14) . ?
O73 C78 1.408(18) . ?
O73 H73 0.8400 . ?
O74 C152 1.35(2) . ?
O74 H74 0.8400 . ?
O102 C150 1.46(2) . ?
O102 H85A 0.8400 . ?
O164 C89 1.317(19) . ?
O164 C140 1.46(2) . ?
O168 C190 1.326(18) . ?
N1 C72 1.29(2) . ?
N1 C62 1.389(17) . ?
N2 C84 1.324(17) . ?
N3 C63 1.303(18) . ?
N3 C64 1.420(19) . ?
N4 C58 1.283(17) . ?
N5 C61 1.361(17) . ?
N6 C97 1.284(17) . ?
N6 C258 1.489(19) . ?
N7 C24 1.312(18) . ?
N8 C98 1.277(18) . ?
N8 C323 1.415(18) . ?
N9 C9 1.297(15) . ?
N9 C138 1.434(16) . ?
N10 C68 1.334(17) . ?
N11 C122 1.30(2) . ?
N11 C358 1.429(19) . ?
N13 C11 1.319(18) . ?
N15 C25 1.288(16) . ?
N16 C88 1.263(16) . ?
N16 C92 1.460(16) . ?
N17 C35 1.327(19) . ?
N18 C6 1.291(18) . ?
N18 C245 1.491(19) . ?
N19 C91 1.321(16) . ?
N19 C261 1.452(19) . ?
N20 C44 1.293(19) . ?
N21 C29 1.273(17) . ?
N21 C67 1.399(18) . ?
N22 C21 1.333(16) . ?
N23 C165 1.352(16) . ?
N23 C83 1.428(18) . ?
N24 C20 1.361(17) . ?
N26 C36 1.298(19) . ?
N27 C59 1.309(17) . ?
N27 C38 1.470(19) . ?
N28 C8 1.285(17) . ?
N29 C10 1.304(15) . ?
N29 C103 1.409(17) . ?
N30 C2 1.292(16) . ?
N31 C33 1.302(17) . ?
N31 C42 1.383(17) . ?
N32 C27 1.314(18) . ?
N33 C56 1.168(18) . ?
N33 C12 1.38(2) . ?
N34 C18 1.324(18) . ?
N35 C198 1.289(18) . ?
N35 C173 1.444(19) . ?
C1 C3 1.379(18) . ?
C1 C5 1.395(18) . ?
C1 H1 0.9500 . ?
C2 C7 1.476(17) . ?
C3 C15 1.335(18) . ?
C3 H3 0.9500 . ?
C4 C10 1.360(19) . ?
C4 C189 1.370(18) . ?
C4 C139 1.46(2) . ?
C5 C22 1.418(18) . ?
C5 H5 0.9500 . ?
C6 C71 1.48(2) . ?
C6 H6 0.9500 . ?
C7 C96 1.345(19) . ?
C7 C42 1.476(16) . ?
C8 C255 1.49(2) . ?
C9 C66 1.444(19) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C377 1.48(2) . ?
C12 C119 1.44(2) . ?
C12 C153 1.50(3) . ?
C13 C377 1.31(2) . ?
C13 C314 1.43(3) . ?
C13 H13 0.9500 . ?
C14 C94 1.36(2) . ?
C14 C55 1.37(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.468(18) . ?
C16 C22 1.402(18) . ?
C18 C134 1.506(18) . ?
C20 C37 1.45(2) . ?
C21 C113 1.469(19) . ?
C22 C165 1.434(18) . ?
C23 C26 1.318(16) . ?
C23 C49 1.42(2) . ?
C23 H23 0.9500 . ?
C24 C160 1.481(19) . ?
C25 C26 1.527(19) . ?
C26 C92 1.386(18) . ?
C27 C119 1.53(2) . ?
C28 C270 1.37(2) . ?
C28 C255 1.386(19) . ?
C28 H28 0.9500 . ?
C29 C310 1.48(2) . ?
C29 H29 0.9500 . ?
C30 C106 1.39(2) . ?
C30 C32 1.440(18) . ?
C30 H30 0.9500 . ?
C31 C182 1.349(19) . ?
C31 C90 1.389(18) . ?
C32 C43 1.39(2) . ?
C33 C115 1.41(2) . ?
C33 H33 0.9500 . ?
C34 C115 1.39(2) . ?
C34 C86 1.456(19) . ?
C35 C196 1.489(18) . ?
C36 C99 1.500(18) . ?
C37 C83 1.378(18) . ?
C37 C102 1.39(2) . ?
C38 C338 1.37(2) . ?
C38 C255 1.403(19) . ?
C39 C49 1.40(2) . ?
C39 C47 1.411(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.36(2) . ?
C40 C60 1.405(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(19) . ?
C41 H41 0.9500 . ?
C43 C79 1.407(19) . ?
C44 C250 1.46(2) . ?
C45 C82 1.359(19) . ?
C45 C102 1.47(2) . ?
C45 H8 0.9500 . ?
C46 C327 1.41(2) . ?
C46 C290 1.438(19) . ?
C47 C92 1.36(2) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C50 C129 1.39(2) . ?
C50 C57 1.42(2) . ?
C51 C117 1.34(2) . ?
C51 C77 1.44(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C64 1.35(2) . ?
C53 C55 1.38(2) . ?
C53 C58 1.429(18) . ?
C54 C94 1.41(2) . ?
C54 C64 1.438(19) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C158 1.469(18) . ?
C56 H56 0.9500 . ?
C57 C95 1.37(2) . ?
C59 C204 1.42(2) . ?
C59 H59 0.9500 . ?
C60 C96 1.386(19) . ?
C60 H60 0.9500 . ?
C61 C199 1.43(2) . ?
C62 C120 1.36(2) . ?
C62 C80 1.46(2) . ?
C63 C79 1.46(2) . ?
C63 H63 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C168 1.412(17) . ?
C66 C90 1.416(19) . ?
C67 C222 1.41(2) . ?
C67 C113 1.419(19) . ?
C68 C156 1.453(17) . ?
C70 C106 1.30(2) . ?
C70 C79 1.386(18) . ?
C70 H70 0.9500 . ?
C71 C77 1.39(2) . ?
C71 C73 1.43(2) . ?
C72 C129 1.39(2) . ?
C72 H72 0.9500 . ?
C73 C127 1.33(3) . ?
C73 H19 0.9500 . ?
C74 C126 1.38(2) . ?
C74 C114 1.45(2) . ?
C75 C270 1.36(2) . ?
C75 C338 1.41(2) . ?
C75 H75 0.9500 . ?
C76 C231 1.39(2) . ?
C76 C247 1.400(19) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C80 C101 1.325(19) . ?
C80 C84 1.47(2) . ?
C81 C82 1.35(2) . ?
C81 C83 1.37(2) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C85 C99 1.360(18) . ?
C85 C209 1.421(18) . ?
C85 H85 0.9500 . ?
C86 C112 1.39(2) . ?
C87 C118 1.32(2) . ?
C87 C89 1.41(2) . ?
C88 C274 1.431(17) . ?
C88 H88 0.9500 . ?
C89 C125 1.45(2) . ?
C91 C228 1.45(2) . ?
C91 H91 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 0.9500 . ?
C95 C124 1.38(2) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 C118 1.44(2) . ?
C97 H97 0.9500 . ?
C98 C223 1.49(2) . ?
C98 H98 0.9500 . ?
C99 C103 1.403(16) . ?
C100 C120 1.35(2) . ?
C100 C104 1.41(2) . ?
C100 H100 0.9500 . ?
C101 C104 1.40(2) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C202 1.412(19) . ?
C104 H104 0.9500 . ?
C105 C390 1.36(3) . ?
C105 C158 1.38(2) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 C111 1.35(2) . ?
C109 C115 1.42(2) . ?
C109 H109 0.9500 . ?
C110 C209 1.337(18) . ?
C110 C202 1.42(2) . ?
C110 H110 0.9500 . ?
C111 C112 1.41(2) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C291 1.42(2) . ?
C114 C143 1.39(3) . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 C127 1.46(3) . ?
C117 H117 0.9500 . ?
C118 C121 1.49(2) . ?
C119 C141 1.41(2) . ?
C120 H120 0.9500 . ?
C121 C128 1.30(3) . ?
C121 H121 0.9500 . ?
C122 C126 1.38(2) . ?
C122 H122 0.9500 . ?
C123 C169 1.345(19) . ?
C123 C180 1.406(19) . ?
C123 H123 0.9500 . ?
C124 C136 1.26(2) . ?
C124 H124 0.9500 . ?
C125 C128 1.36(3) . ?
C125 H125 0.9500 . ?
C126 C137 1.49(3) . ?
C127 H127 0.9500 . ?
C128 H128 0.9500 . ?
C129 C136 1.48(2) . ?
C130 C342 1.354(18) . ?
C130 C215 1.378(19) . ?
C130 H130 0.9500 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 C137 1.21(2) . ?
C132 C143 1.41(3) . ?
C132 H132 0.9500 . ?
C133 H16 0.9800 . ?
C133 H17 0.9800 . ?
C133 H18 0.9800 . ?
C134 C342 1.406(19) . ?
C134 C173 1.410(19) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C138 C156 1.391(18) . ?
C138 C180 1.392(17) . ?
C139 C177 1.46(2) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C154 1.45(3) . ?
C141 H141 0.9500 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C143 H143 0.9500 . ?
C144 H2 0.9800 . ?
C144 H4 0.9800 . ?
C144 H7 0.9800 . ?
C145 C177 1.336(17) . ?
C145 C254 1.40(2) . ?
C145 H145 0.9500 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C147 C281 1.34(2) . ?
C147 C233 1.46(2) . ?
C148 H14J 0.9800 . ?
C148 H14K 0.9800 . ?
C148 H14L 0.9800 . ?
C149 H14M 0.9800 . ?
C149 H14N 0.9800 . ?
C149 H14O 0.9800 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 C154 1.35(3) . ?
C151 C153 1.38(3) . ?
C151 H151 0.9500 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H153 0.9500 . ?
C154 H154 0.9500 . ?
C155 C182 1.39(2) . ?
C155 C168 1.397(19) . ?
C155 H155 0.9500 . ?
C156 C187 1.460(18) . ?
C157 H11 0.9800 . ?
C157 H12 0.9800 . ?
C157 H15 0.9800 . ?
C158 C190 1.38(2) . ?
C160 C210 1.39(2) . ?
C160 C323 1.45(2) . ?
C161 C173 1.38(2) . ?
C161 C215 1.39(2) . ?
C161 H161 0.9500 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C165 H165 0.9500 . ?
C168 H168 0.9500 . ?
C169 C187 1.400(17) . ?
C169 H169 0.9500 . ?
C172 C222 1.38(2) . ?
C172 C216 1.419(19) . ?
C172 H172 0.9500 . ?
C176 C249 1.35(2) . ?
C176 C199 1.38(2) . ?
C176 H176 0.9500 . ?
C179 C274 1.37(2) . ?
C179 C227 1.375(19) . ?
C179 H179 0.9500 . ?
C180 H180 0.9500 . ?
C181 C267 1.39(2) . ?
C181 C310 1.41(2) . ?
C182 H182 0.9500 . ?
C187 H187 0.9500 . ?
C189 C254 1.363(19) . ?
C189 H189 0.9500 . ?
C190 C252 1.428(19) . ?
C195 C251 1.42(2) . ?
C195 C213 1.42(2) . ?
C195 C198 1.48(2) . ?
C196 C245 1.338(19) . ?
C196 C309 1.38(2) . ?
C198 H198 0.9500 . ?
C199 C258 1.361(19) . ?
C200 C250 1.39(2) . ?
C200 C260 1.41(2) . ?
C200 H200 0.9500 . ?
C201 C271 1.37(2) . ?
C201 C260 1.378(19) . ?
C201 H201 0.9500 . ?
C202 H202 0.9500 . ?
C204 C290 1.43(2) . ?
C204 C360 1.44(2) . ?
C209 H209 0.9500 . ?
C210 C285 1.39(2) . ?
C210 H210 0.9500 . ?
C213 C359 1.39(2) . ?
C215 H215 0.9500 . ?
C216 C291 1.35(2) . ?
C216 H216 0.9500 . ?
C222 H222 0.9500 . ?
C223 C296 1.35(2) . ?
C223 C435 1.40(3) . ?
C226 C327 1.38(2) . ?
C226 C360 1.38(2) . ?
C226 H226 0.9500 . ?
C227 C231 1.43(2) . ?
C227 H227 0.9500 . ?
C228 C233 1.34(2) . ?
C228 C301 1.43(2) . ?
C229 C266 1.39(2) . ?
C229 C330 1.39(2) . ?
C229 H229 0.9500 . ?
C231 H231 0.9500 . ?
C238 C249 1.37(2) . ?
C238 C280 1.40(2) . ?
C238 H238 0.9500 . ?
C245 C307 1.407(19) . ?
C247 C274 1.407(19) . ?
C249 H249 0.9500 . ?
C250 C261 1.346(18) . ?
C251 C412 1.42(3) . ?
C251 H251 0.9500 . ?
C252 C283 1.38(2) . ?
C253 C307 1.42(2) . ?
C253 C302 1.48(2) . ?
C253 H253 0.9500 . ?
C254 H254 0.9500 . ?
C258 C280 1.40(2) . ?
C260 H260 0.9500 . ?
C261 C271 1.38(2) . ?
C266 C310 1.37(2) . ?
C266 H266 0.9500 . ?
C267 C330 1.41(2) . ?
C270 H270 0.9500 . ?
C271 H271 0.9500 . ?
C273 C300 1.35(2) . ?
C273 C285 1.37(2) . ?
C273 H273 0.9500 . ?
C280 H280 0.9500 . ?
C281 C317 1.37(3) . ?
C281 H281 0.9500 . ?
C283 C390 1.40(3) . ?
C283 H283 0.9500 . ?
C285 H285 0.9500 . ?
C291 H291 0.9500 . ?
C296 C379 1.42(2) . ?
C300 C323 1.38(2) . ?
C300 H300 0.9500 . ?
C301 C317 1.40(2) . ?
C301 H301 0.9500 . ?
C302 C309 1.334(19) . ?
C302 H302 0.9500 . ?
C306 C358 1.32(2) . ?
C306 C437 1.32(2) . ?
C306 H306 0.9500 . ?
C307 H307 0.9500 . ?
C309 H309 0.9500 . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C314 C437 1.42(3) . ?
C314 H314 0.9500 . ?
C317 H317 0.9500 . ?
C327 H327 0.9500 . ?
C330 H330 0.9500 . ?
C334 C391 1.40(3) . ?
C334 C379 1.46(2) . ?
C334 H334 0.9500 . ?
C338 H338 0.9500 . ?
C342 H342 0.9500 . ?
C358 C377 1.48(2) . ?
C359 C368 1.45(2) . ?
C360 H360 0.9500 . ?
C368 C412 1.26(3) . ?
C368 H368 0.9500 . ?
C390 H390 0.9500 . ?
C391 C435 1.49(3) . ?
C391 H391 0.9500 . ?
C412 H412 0.9500 . ?
C435 H435 0.9500 . ?
C437 H437 0.9500 . ?
C464 H46A 0.9800 . ?
C464 H46B 0.9800 . ?
C464 H46C 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
O6 Cu1 N2 150.5(5) . . ?
O6 Cu1 N1 96.8(5) . . ?
N2 Cu1 N1 91.0(5) . . ?
O6 Cu1 O2 90.4(4) . . ?
N2 Cu1 O2 87.4(4) . . ?
N1 Cu1 O2 167.9(4) . . ?
O6 Cu1 O1 97.8(4) . . ?
N2 Cu1 O1 109.8(4) . . ?
N1 Cu1 O1 94.9(4) . . ?
O2 Cu1 O1 74.4(3) . . ?
N4 Cu2 O2 177.1(4) . . ?
N4 Cu2 O8 86.7(4) . . ?
O2 Cu2 O8 90.8(4) . . ?
N4 Cu2 N3 90.9(5) . . ?
O2 Cu2 N3 91.8(5) . . ?
O8 Cu2 N3 170.6(5) . . ?
O8 Cu3 O9 176.4(4) . . ?
O8 Cu3 O7 82.4(4) . . ?
O9 Cu3 O7 97.1(4) . . ?
O8 Cu3 O4 90.7(4) . . ?
O9 Cu3 O4 90.4(4) . . ?
O7 Cu3 O4 168.0(4) . . ?
O4 Cu4 O16 94.7(4) . . ?
O4 Cu4 O3 82.6(4) . . ?
O16 Cu4 O3 170.6(4) . . ?
O4 Cu4 O17 174.4(4) . . ?
O16 Cu4 O17 82.4(4) . . ?
O3 Cu4 O17 99.5(4) . . ?
O11 Cu5 O9 171.5(4) . . ?
O11 Cu5 O10 80.5(4) . . ?
O9 Cu5 O10 98.9(4) . . ?
O11 Cu5 O16 88.3(4) . . ?
O9 Cu5 O16 92.6(3) . . ?
O10 Cu5 O16 168.6(4) . . ?
O14 Cu6 N5 176.0(5) . . ?
O14 Cu6 O11 88.1(4) . . ?
N5 Cu6 O11 88.0(4) . . ?
O14 Cu6 N6 90.7(5) . . ?
N5 Cu6 N6 93.0(5) . . ?
O11 Cu6 N6 171.3(5) . . ?
O29 Cu7 N7 161.2(5) . . ?
O29 Cu7 N8 93.5(5) . . ?
N7 Cu7 N8 94.0(5) . . ?
O29 Cu7 O14 88.6(4) . . ?
N7 Cu7 O14 87.6(4) . . ?
N8 Cu7 O14 168.5(5) . . ?
O19 Cu8 N15 156.8(5) . . ?
O19 Cu8 N16 94.4(4) . . ?
N15 Cu8 N16 88.8(5) . . ?
O19 Cu8 O34 94.8(4) . . ?
N15 Cu8 O34 85.1(4) . . ?
N16 Cu8 O34 169.0(4) . . ?
O19 Cu8 O35 85.2(4) . . ?
N15 Cu8 O35 117.0(4) . . ?
N16 Cu8 O35 99.9(4) . . ?
O34 Cu8 O35 75.0(4) . . ?
O20 Cu9 O34 87.8(4) . . ?
O20 Cu9 N17 86.8(4) . . ?
O34 Cu9 N17 174.5(4) . . ?
O20 Cu9 N18 177.8(5) . . ?
O34 Cu9 N18 92.0(5) . . ?
N17 Cu9 N18 93.4(5) . . ?
O22 Cu10 O20 173.3(4) . . ?
O22 Cu10 O21 96.8(4) . . ?
O20 Cu10 O21 83.0(3) . . ?
O22 Cu10 O33 93.3(4) . . ?
O20 Cu10 O33 87.9(3) . . ?
O21 Cu10 O33 167.0(4) . . ?
O32 Cu11 O36 152.8(4) . . ?
O32 Cu11 O31 98.6(4) . . ?
O36 Cu11 O31 92.4(4) . . ?
O32 Cu11 O33 83.0(4) . . ?
O36 Cu11 O33 93.7(4) . . ?
O31 Cu11 O33 162.9(4) . . ?
O32 Cu11 Cu12 167.2(3) . . ?
O36 Cu11 Cu12 38.2(2) . . ?
O31 Cu11 Cu12 84.6(3) . . ?
O33 Cu11 Cu12 90.4(2) . . ?
O32 Cu11 Cu19 128.4(3) . . ?
O36 Cu11 Cu19 36.7(3) . . ?
O31 Cu11 Cu19 66.6(2) . . ?
O33 Cu11 Cu19 125.4(3) . . ?
Cu12 Cu11 Cu19 64.19(5) . . ?
O23 Cu12 O36 151.9(3) . . ?
O23 Cu12 O22 101.2(4) . . ?
O36 Cu12 O22 93.2(4) . . ?
O23 Cu12 O24 80.8(3) . . ?
O36 Cu12 O24 97.7(4) . . ?
O22 Cu12 O24 151.8(3) . . ?
O23 Cu12 Cu11 167.1(2) . . ?
O36 Cu12 Cu11 37.9(2) . . ?
O22 Cu12 Cu11 83.0(2) . . ?
O24 Cu12 Cu11 89.7(2) . . ?
O31 Cu13 O30 93.4(4) . . ?
O31 Cu13 O12 176.3(4) . . ?
O30 Cu13 O12 83.1(4) . . ?
O31 Cu13 O24 93.8(4) . . ?
O30 Cu13 O24 171.7(4) . . ?
O12 Cu13 O24 89.7(4) . . ?
O25 Cu14 O12 88.5(4) . . ?
O25 Cu14 N10 175.6(4) . . ?
O12 Cu14 N10 87.4(4) . . ?
O25 Cu14 N9 92.5(4) . . ?
O12 Cu14 N9 178.4(4) . . ?
N10 Cu14 N9 91.6(4) . . ?
O28 Cu15 N13 150.8(5) . . ?
O28 Cu15 N11 96.6(5) . . ?
N13 Cu15 N11 91.6(5) . . ?
O28 Cu15 O25 93.7(4) . . ?
N13 Cu15 O25 85.2(4) . . ?
N11 Cu15 O25 164.1(4) . . ?
O28 Cu15 O26 90.4(4) . . ?
N13 Cu15 O26 117.1(5) . . ?
N11 Cu15 O26 92.9(4) . . ?
O25 Cu15 O26 74.9(4) . . ?
O48 Cu16 N26 156.8(5) . . ?
O48 Cu16 N29 95.4(4) . . ?
N26 Cu16 N29 90.9(5) . . ?
O48 Cu16 O51 90.8(4) . . ?
N26 Cu16 O51 86.3(4) . . ?
N29 Cu16 O51 170.3(4) . . ?
O48 Cu16 O50 86.6(4) . . ?
N26 Cu16 O50 114.5(4) . . ?
N29 Cu16 O50 98.8(4) . . ?
O51 Cu16 O50 74.0(3) . . ?
O47 Cu17 N23 179.7(5) . . ?
O47 Cu17 N24 87.0(4) . . ?
N23 Cu17 N24 93.2(4) . . ?
O47 Cu17 O51 88.5(4) . . ?
N23 Cu17 O51 91.3(4) . . ?
N24 Cu17 O51 174.5(4) . . ?
O47 Cu18 O45 172.2(4) . . ?
O47 Cu18 O53 88.3(3) . . ?
O45 Cu18 O53 94.2(3) . . ?
O47 Cu18 O46 82.1(4) . . ?
O45 Cu18 O46 96.4(4) . . ?
O53 Cu18 O46 167.2(3) . . ?
O36 Cu19 O52 155.0(3) . . ?
O36 Cu19 O57 91.6(4) . . ?
O52 Cu19 O57 99.1(4) . . ?
O36 Cu19 O53 93.7(3) . . ?
O52 Cu19 O53 83.6(3) . . ?
O57 Cu19 O53 160.7(4) . . ?
O36 Cu19 Cu11 37.1(2) . . ?
O52 Cu19 Cu11 129.6(3) . . ?
O57 Cu19 Cu11 66.2(3) . . ?
O53 Cu19 Cu11 126.1(3) . . ?
O36 Cu19 Cu20 37.3(2) . . ?
O52 Cu19 Cu20 166.1(3) . . ?
O57 Cu19 Cu20 83.5(3) . . ?
O53 Cu19 Cu20 89.5(2) . . ?
Cu11 Cu19 Cu20 63.95(5) . . ?
O45 Cu20 O36 92.2(3) . . ?
O45 Cu20 O44 100.1(4) . . ?
O36 Cu20 O44 153.0(4) . . ?
O45 Cu20 O43 153.2(4) . . ?
O36 Cu20 O43 98.3(3) . . ?
O44 Cu20 O43 81.4(3) . . ?
O45 Cu20 Cu19 84.3(3) . . ?
O36 Cu20 Cu19 36.6(2) . . ?
O44 Cu20 Cu19 167.6(3) . . ?
O43 Cu20 Cu19 89.4(2) . . ?
O57 Cu21 O39 178.2(4) . . ?
O57 Cu21 O40 94.8(4) . . ?
O39 Cu21 O40 83.4(4) . . ?
O57 Cu21 O43 92.9(4) . . ?
O39 Cu21 O43 88.9(3) . . ?
O40 Cu21 O43 172.3(3) . . ?
O39 Cu22 N22 87.3(4) . . ?
O39 Cu22 O42 87.6(4) . . ?
N22 Cu22 O42 173.7(5) . . ?
O39 Cu22 N21 178.0(4) . . ?
N22 Cu22 N21 93.1(5) . . ?
O42 Cu22 N21 92.2(4) . . ?
O38 Cu23 N20 151.4(5) . . ?
O38 Cu23 N19 97.0(5) . . ?
N20 Cu23 N19 93.8(5) . . ?
O38 Cu23 O42 92.2(4) . . ?
N20 Cu23 O42 85.0(4) . . ?
N19 Cu23 O42 162.4(4) . . ?
O38 Cu23 O41 94.6(4) . . ?
N20 Cu23 O41 111.6(4) . . ?
N19 Cu23 O41 90.8(4) . . ?
O42 Cu23 O41 73.4(3) . . ?
O168 Cu24 N32 162.0(5) . . ?
O168 Cu24 O60 89.0(4) . . ?
N32 Cu24 O60 85.8(4) . . ?
O168 Cu24 N33 93.2(5) . . ?
N32 Cu24 N33 96.2(5) . . ?
O60 Cu24 N33 165.5(5) . . ?
N34 Cu25 O60 173.7(5) . . ?
N34 Cu25 O56 88.6(5) . . ?
O60 Cu25 O56 85.2(5) . . ?
N34 Cu25 N35 93.4(5) . . ?
O60 Cu25 N35 92.6(4) . . ?
O56 Cu25 N35 169.9(4) . . ?
N34 Cu25 O61 91.9(4) . . ?
O60 Cu25 O61 89.6(4) . . ?
O56 Cu25 O61 94.8(4) . . ?
N35 Cu25 O61 95.1(4) . . ?
O56 Cu26 O55 81.6(4) . . ?
O56 Cu26 O54 170.1(4) . . ?
O55 Cu26 O54 97.3(4) . . ?
O56 Cu26 O62 89.3(4) . . ?
O55 Cu26 O62 168.3(4) . . ?
O54 Cu26 O62 92.9(4) . . ?
O62 Cu27 O65 95.4(4) . . ?
O62 Cu27 O63 83.1(4) . . ?
O65 Cu27 O63 177.6(4) . . ?
O62 Cu27 O64 171.7(4) . . ?
O65 Cu27 O64 83.2(4) . . ?
O63 Cu27 O64 98.0(4) . . ?
O70 Cu28 O54 176.5(4) . . ?
O70 Cu28 O71 82.0(4) . . ?
O54 Cu28 O71 96.7(4) . . ?
O70 Cu28 O65 89.0(4) . . ?
O54 Cu28 O65 92.9(4) . . ?
O71 Cu28 O65 167.2(4) . . ?
O69 Cu29 N28 156.5(4) . . ?
O69 Cu29 N27 96.1(4) . . ?
N28 Cu29 N27 89.5(5) . . ?
O69 Cu29 O15 90.4(4) . . ?
N28 Cu29 O15 87.6(4) . . ?
N27 Cu29 O15 169.7(4) . . ?
O69 Cu29 O67 88.8(4) . . ?
N28 Cu29 O67 113.0(4) . . ?
N27 Cu29 O67 97.7(4) . . ?
O15 Cu29 O67 74.4(4) . . ?
O70 Cu30 O15 88.4(3) . . ?
O70 Cu30 N30 87.8(4) . . ?
O15 Cu30 N30 172.5(4) . . ?
O70 Cu30 N31 177.7(4) . . ?
O15 Cu30 N31 92.2(4) . . ?
N30 Cu30 N31 91.9(4) . . ?
O89_a Cl1_a O91_a 109.8(12) . . ?
O89_a Cl1_a O88_a 108.9(12) . . ?
O91_a Cl1_a O88_a 110.6(12) . . ?
O89_a Cl1_a O90_a 110.1(12) . . ?
O91_a Cl1_a O90_a 108.7(11) . . ?
O88_a Cl1_a O90_a 108.7(11) . . ?
O84 Cl2 O87 96.1(16) . . ?
O84 Cl2 O86 109.4(14) . . ?
O87 Cl2 O86 112.0(16) . . ?
O84 Cl2 O85 105.9(13) . . ?
O87 Cl2 O85 120.5(15) . . ?
O86 Cl2 O85 111.2(11) . . ?
O121 Cl3 O66 110.3(14) . . ?
O121 Cl3 O133 111.8(11) . . ?
O66 Cl3 O133 107.1(13) . . ?
O121 Cl3 O152 109.6(12) . . ?
O66 Cl3 O152 108.5(16) . . ?
O133 Cl3 O152 109.6(13) . . ?
O81 Cl4 O82 109.6(11) . . ?
O81 Cl4 O83 119.8(11) . . ?
O82 Cl4 O83 110.4(9) . . ?
O81 Cl4 O80 100.7(11) . . ?
O82 Cl4 O80 105.0(10) . . ?
O83 Cl4 O80 109.9(11) . . ?
C32 O1 C52 119.4(11) . . ?
C32 O1 Cu1 108.5(8) . . ?
C52 O1 Cu1 132.0(8) . . ?
C43 O2 Cu2 115.3(9) . . ?
C43 O2 Cu1 119.8(9) . . ?
Cu2 O2 Cu1 115.6(4) . . ?
C58 O3 Cu4 110.1(8) . . ?
N4 O4 Cu4 110.2(6) . . ?
N4 O4 Cu3 113.0(7) . . ?
Cu4 O4 Cu3 135.7(5) . . ?
C57 O5 C108 116.0(14) . . ?
C50 O6 Cu1 123.2(8) . . ?
C84 O7 Cu3 110.5(9) . . ?
N2 O8 Cu3 110.8(7) . . ?
N2 O8 Cu2 118.7(7) . . ?
Cu3 O8 Cu2 119.6(5) . . ?
C116 O9 Cu3 114.1(9) . . ?
C116 O9 Cu5 114.2(7) . . ?
Cu3 O9 Cu5 110.7(4) . . ?
C24 O10 Cu5 111.1(9) . . ?
N7 O11 Cu5 116.0(8) . . ?
N7 O11 Cu6 122.5(8) . . ?
Cu5 O11 Cu6 121.1(5) . . ?
N13 O12 Cu13 111.2(7) . . ?
N13 O12 Cu14 119.3(7) . . ?
Cu13 O12 Cu14 118.5(5) . . ?
C379 O13 C464 117.9(15) . . ?
C87 O14 Cu6 122.8(9) . . ?
C87 O14 Cu7 119.8(9) . . ?
Cu6 O14 Cu7 116.4(4) . . ?
C34 O15 Cu30 113.9(8) . . ?
C34 O15 Cu29 121.6(8) . . ?
Cu30 O15 Cu29 117.0(4) . . ?
N5 O16 Cu4 112.4(7) . . ?
N5 O16 Cu5 116.3(7) . . ?
Cu4 O16 Cu5 130.5(5) . . ?
C61 O17 Cu4 111.8(9) . . ?
C76 O18 C149 119.3(14) . . ?
C247 O19 Cu8 123.3(8) . . ?
N15 O20 Cu9 122.2(7) . . ?
N15 O20 Cu10 111.6(6) . . ?
Cu9 O20 Cu10 123.9(4) . . ?
C25 O21 Cu10 109.6(8) . . ?
Cu10 O22 Cu12 140.8(5) . . ?
Cu10 O22 H22 109.6 . . ?
Cu12 O22 H22 109.6 . . ?
C68 O23 Cu12 115.0(9) . . ?
N10 O24 Cu12 112.2(7) . . ?
N10 O24 Cu13 116.6(7) . . ?
Cu12 O24 Cu13 130.1(4) . . ?
C90 O25 Cu14 122.5(8) . . ?
C90 O25 Cu15 117.1(8) . . ?
Cu14 O25 Cu15 116.8(4) . . ?
C31 O26 C131 119.3(15) . . ?
C31 O26 Cu15 109.9(8) . . ?
C131 O26 Cu15 126.1(14) . . ?
C114 O27 C144 116.2(15) . . ?
C74 O28 Cu15 123.6(9) . . ?
C296 O29 Cu7 117.0(11) . . ?
C11 O30 Cu13 111.1(9) . . ?
Cu13 O31 Cu11 138.6(5) . . ?
Cu13 O31 H31 110.7 . . ?
Cu11 O31 H31 110.7 . . ?
C35 O32 Cu11 112.2(9) . . ?
N17 O33 Cu11 111.2(7) . . ?
N17 O33 Cu10 117.1(7) . . ?
Cu11 O33 Cu10 130.9(4) . . ?
C77 O34 Cu9 121.5(9) . . ?
C77 O34 Cu8 119.9(9) . . ?
Cu9 O34 Cu8 116.6(5) . . ?
C142 O35 C51 121.0(15) . . ?
C142 O35 Cu8 124.2(12) . . ?
C51 O35 Cu8 110.2(10) . . ?
Cu19 O36 Cu11 106.2(4) . . ?
Cu19 O36 Cu20 106.1(4) . . ?
Cu11 O36 Cu20 114.5(4) . . ?
Cu19 O36 Cu12 115.3(4) . . ?
Cu11 O36 Cu12 103.9(4) . . ?
Cu20 O36 Cu12 111.0(4) . . ?
C147 O37 C157 120.0(17) . . ?
C233 O38 Cu23 122.8(10) . . ?
N20 O39 Cu22 121.0(8) . . ?
N20 O39 Cu21 111.4(8) . . ?
Cu22 O39 Cu21 120.7(4) . . ?
C44 O40 Cu21 110.3(9) . . ?
C267 O41 C65 121.0(13) . . ?
C267 O41 Cu23 107.6(9) . . ?
C65 O41 Cu23 131.4(10) . . ?
C181 O42 Cu22 120.7(9) . . ?
C181 O42 Cu23 119.6(9) . . ?
Cu22 O42 Cu23 117.6(5) . . ?
N22 O43 Cu21 116.6(6) . . ?
N22 O43 Cu20 111.6(7) . . ?
Cu21 O43 Cu20 131.0(4) . . ?
C21 O44 Cu20 113.7(8) . . ?
Cu18 O45 Cu20 139.8(5) . . ?
Cu18 O45 H45 110.1 . . ?
Cu20 O45 H45 110.1 . . ?
C36 O46 Cu18 109.0(8) . . ?
N26 O47 Cu18 113.7(8) . . ?
N26 O47 Cu17 120.5(8) . . ?
Cu18 O47 Cu17 123.2(4) . . ?
C139 O48 Cu16 124.1(10) . . ?
C177 O49 C93 115.5(11) . . ?
C15 O50 C48 113.3(10) . . ?
C15 O50 Cu16 111.1(8) . . ?
C48 O50 Cu16 132.1(8) . . ?
C16 O51 Cu17 121.9(7) . . ?
C16 O51 Cu16 122.0(8) . . ?
Cu17 O51 Cu16 114.3(4) . . ?
C20 O52 Cu19 114.0(8) . . ?
N24 O53 Cu19 110.8(7) . . ?
N24 O53 Cu18 117.9(6) . . ?
Cu19 O53 Cu18 131.1(4) . . ?
C162 O54 Cu28 116.0(7) . . ?
C162 O54 Cu26 114.3(7) . . ?
Cu28 O54 Cu26 111.0(4) . . ?
C27 O55 Cu26 110.8(10) . . ?
N32 O56 Cu26 115.1(8) . . ?
N32 O56 Cu25 124.6(8) . . ?
Cu26 O56 Cu25 120.2(6) . . ?
Cu21 O57 Cu19 141.4(5) . . ?
Cu21 O57 H57 109.3 . . ?
Cu19 O57 H57 109.3 . . ?
C252 O58 C133 119.0(12) . . ?
C359 O59 C311 116.0(13) . . ?
C213 O60 Cu25 122.5(11) . . ?
C213 O60 Cu24 118.3(10) . . ?
Cu25 O60 Cu24 118.5(5) . . ?
C146 O61 Cu25 119.0(12) . . ?
C146 O61 H61 120.5 . . ?
Cu25 O61 H61 120.5 . . ?
N34 O62 Cu27 111.5(7) . . ?
N34 O62 Cu26 114.5(7) . . ?
Cu27 O62 Cu26 131.4(5) . . ?
C18 O63 Cu27 109.0(9) . . ?
C2 O64 Cu27 106.9(8) . . ?
N30 O65 Cu27 110.4(7) . . ?
N30 O65 Cu28 116.0(7) . . ?
Cu27 O65 Cu28 132.2(4) . . ?
C86 O67 C148 117.0(12) . . ?
C86 O67 Cu29 110.7(8) . . ?
C148 O67 Cu29 120.4(10) . . ?
C46 O68 C107 113.9(12) . . ?
C290 O69 Cu29 126.2(10) . . ?
N28 O70 Cu30 123.6(6) . . ?
N28 O70 Cu28 112.3(7) . . ?
Cu30 O70 Cu28 120.6(4) . . ?
C8 O71 Cu28 109.2(8) . . ?
C78 O73 H73 109.5 . . ?
C152 O74 H74 109.5 . . ?
C150 O102 H85A 109.5 . . ?
C89 O164 C140 121.1(14) . . ?
C190 O168 Cu24 122.5(10) . . ?
C72 N1 C62 121.9(13) . . ?
C72 N1 Cu1 118.9(10) . . ?
C62 N1 Cu1 119.1(10) . . ?
C84 N2 O8 111.9(12) . . ?
C84 N2 Cu1 130.0(11) . . ?
O8 N2 Cu1 116.0(8) . . ?
C63 N3 C64 123.4(11) . . ?
C63 N3 Cu2 118.0(10) . . ?
C64 N3 Cu2 118.6(9) . . ?
C58 N4 O4 112.2(11) . . ?
C58 N4 Cu2 128.3(9) . . ?
O4 N4 Cu2 118.3(7) . . ?
C61 N5 O16 111.0(11) . . ?
C61 N5 Cu6 129.5(9) . . ?
O16 N5 Cu6 116.6(8) . . ?
C97 N6 C258 120.0(13) . . ?
C97 N6 Cu6 119.4(12) . . ?
C258 N6 Cu6 120.5(9) . . ?
C24 N7 O11 110.8(11) . . ?
C24 N7 Cu7 130.1(10) . . ?
O11 N7 Cu7 119.1(9) . . ?
C98 N8 C323 117.1(13) . . ?
C98 N8 Cu7 117.9(11) . . ?
C323 N8 Cu7 124.4(9) . . ?
C9 N9 C138 117.1(11) . . ?
C9 N9 Cu14 120.7(9) . . ?
C138 N9 Cu14 122.2(7) . . ?
C68 N10 O24 109.1(10) . . ?
C68 N10 Cu14 129.9(8) . . ?
O24 N10 Cu14 120.0(7) . . ?
C122 N11 C358 119.0(15) . . ?
C122 N11 Cu15 120.7(11) . . ?
C358 N11 Cu15 120.2(11) . . ?
C11 N13 O12 113.1(11) . . ?
C11 N13 Cu15 129.0(11) . . ?
O12 N13 Cu15 117.2(8) . . ?
C25 N15 O20 113.1(10) . . ?
C25 N15 Cu8 131.6(10) . . ?
O20 N15 Cu8 115.0(7) . . ?
C88 N16 C92 121.0(12) . . ?
C88 N16 Cu8 123.5(9) . . ?
C92 N16 Cu8 115.4(9) . . ?
C35 N17 O33 110.2(11) . . ?
C35 N17 Cu9 128.9(8) . . ?
O33 N17 Cu9 120.9(8) . . ?
C6 N18 C245 118.3(12) . . ?
C6 N18 Cu9 122.0(12) . . ?
C245 N18 Cu9 119.4(9) . . ?
C91 N19 C261 115.9(12) . . ?
C91 N19 Cu23 122.3(11) . . ?
C261 N19 Cu23 121.5(8) . . ?
C44 N20 O39 113.9(11) . . ?
C44 N20 Cu23 128.6(9) . . ?
O39 N20 Cu23 117.4(9) . . ?
C29 N21 C67 119.1(13) . . ?
C29 N21 Cu22 120.1(10) . . ?
C67 N21 Cu22 120.8(10) . . ?
C21 N22 O43 109.6(9) . . ?
C21 N22 Cu22 129.4(9) . . ?
O43 N22 Cu22 120.1(8) . . ?
C165 N23 C83 116.5(12) . . ?
C165 N23 Cu17 121.4(9) . . ?
C83 N23 Cu17 122.1(9) . . ?
C20 N24 O53 114.7(9) . . ?
C20 N24 Cu17 124.5(8) . . ?
O53 N24 Cu17 120.6(8) . . ?
C36 N26 O47 110.9(10) . . ?
C36 N26 Cu16 133.0(9) . . ?
O47 N26 Cu16 114.7(10) . . ?
C59 N27 C38 114.7(14) . . ?
C59 N27 Cu29 123.0(10) . . ?
C38 N27 Cu29 122.0(10) . . ?
C8 N28 O70 109.6(10) . . ?
C8 N28 Cu29 134.4(10) . . ?
O70 N28 Cu29 115.2(8) . . ?
C10 N29 C103 123.5(11) . . ?
C10 N29 Cu16 119.6(10) . . ?
C103 N29 Cu16 116.9(8) . . ?
C2 N30 O65 112.7(9) . . ?
C2 N30 Cu30 128.4(8) . . ?
O65 N30 Cu30 117.7(7) . . ?
C33 N31 C42 118.7(13) . . ?
C33 N31 Cu30 117.4(11) . . ?
C42 N31 Cu30 122.4(8) . . ?
C27 N32 O56 111.4(11) . . ?
C27 N32 Cu24 128.9(11) . . ?
O56 N32 Cu24 118.9(8) . . ?
C56 N33 C12 121.4(17) . . ?
C56 N33 Cu24 118.1(12) . . ?
C12 N33 Cu24 120.5(11) . . ?
C18 N34 O62 109.4(10) . . ?
C18 N34 Cu25 131.3(9) . . ?
O62 N34 Cu25 118.3(8) . . ?
C198 N35 C173 117.7(13) . . ?
C198 N35 Cu25 118.4(11) . . ?
C173 N35 Cu25 123.3(8) . . ?
C3 C1 C5 122.0(13) . . ?
C3 C1 H1 119.0 . . ?
C5 C1 H1 119.0 . . ?
N30 C2 O64 123.1(11) . . ?
N30 C2 C7 121.0(11) . . ?
O64 C2 C7 115.6(11) . . ?
C15 C3 C1 121.8(13) . . ?
C15 C3 H3 119.1 . . ?
C1 C3 H3 119.1 . . ?
C10 C4 C189 120.7(14) . . ?
C10 C4 C139 119.2(12) . . ?
C189 C4 C139 119.1(14) . . ?
C1 C5 C22 116.5(13) . . ?
C1 C5 H5 121.8 . . ?
C22 C5 H5 121.8 . . ?
N18 C6 C71 124.5(15) . . ?
N18 C6 H6 117.8 . . ?
C71 C6 H6 117.8 . . ?
C96 C7 C42 117.0(12) . . ?
C96 C7 C2 121.1(11) . . ?
C42 C7 C2 121.3(12) . . ?
O71 C8 N28 125.7(13) . . ?
O71 C8 C255 117.5(12) . . ?
N28 C8 C255 116.4(11) . . ?
N9 C9 C66 125.2(13) . . ?
N9 C9 H9 117.4 . . ?
C66 C9 H9 117.4 . . ?
N29 C10 C4 131.6(13) . . ?
N29 C10 H10 114.2 . . ?
C4 C10 H10 114.2 . . ?
O30 C11 N13 120.4(15) . . ?
O30 C11 C377 117.5(13) . . ?
N13 C11 C377 120.7(14) . . ?
N33 C12 C119 126.5(18) . . ?
N33 C12 C153 118.1(16) . . ?
C119 C12 C153 115.3(16) . . ?
C377 C13 C314 125(2) . . ?
C377 C13 H13 117.6 . . ?
C314 C13 H13 117.6 . . ?
C94 C14 C55 120.3(16) . . ?
C94 C14 H14 119.8 . . ?
C55 C14 H14 119.8 . . ?
C3 C15 O50 128.6(13) . . ?
C3 C15 C16 120.4(13) . . ?
O50 C15 C16 111.0(11) . . ?
O51 C16 C22 124.0(11) . . ?
O51 C16 C15 119.9(12) . . ?
C22 C16 C15 115.9(11) . . ?
O63 C18 N34 125.3(12) . . ?
O63 C18 C134 115.6(13) . . ?
N34 C18 C134 119.1(12) . . ?
O52 C20 N24 116.4(12) . . ?
O52 C20 C37 120.1(12) . . ?
N24 C20 C37 123.5(11) . . ?
O44 C21 N22 123.0(12) . . ?
O44 C21 C113 118.8(12) . . ?
N22 C21 C113 118.1(11) . . ?
C16 C22 C5 123.1(12) . . ?
C16 C22 C165 121.8(12) . . ?
C5 C22 C165 115.0(13) . . ?
C26 C23 C49 122.2(13) . . ?
C26 C23 H23 118.9 . . ?
C49 C23 H23 118.9 . . ?
O10 C24 N7 121.2(12) . . ?
O10 C24 C160 116.0(13) . . ?
N7 C24 C160 122.3(13) . . ?
N15 C25 O21 122.5(13) . . ?
N15 C25 C26 118.3(11) . . ?
O21 C25 C26 118.7(11) . . ?
C23 C26 C92 121.8(14) . . ?
C23 C26 C25 118.5(12) . . ?
C92 C26 C25 119.5(11) . . ?
N32 C27 O55 121.0(15) . . ?
N32 C27 C119 123.2(13) . . ?
O55 C27 C119 114.7(13) . . ?
C270 C28 C255 122.0(13) . . ?
C270 C28 H28 119.0 . . ?
C255 C28 H28 119.0 . . ?
N21 C29 C310 128.4(15) . . ?
N21 C29 H29 115.8 . . ?
C310 C29 H29 115.8 . . ?
C106 C30 C32 117.0(14) . . ?
C106 C30 H30 121.5 . . ?
C32 C30 H30 121.5 . . ?
C182 C31 O26 123.8(13) . . ?
C182 C31 C90 121.4(14) . . ?
O26 C31 C90 114.2(11) . . ?
O1 C32 C43 119.1(12) . . ?
O1 C32 C30 123.5(13) . . ?
C43 C32 C30 117.4(13) . . ?
N31 C33 C115 125.1(15) . . ?
N31 C33 H33 117.5 . . ?
C115 C33 H33 117.5 . . ?
O15 C34 C115 125.2(13) . . ?
O15 C34 C86 119.1(13) . . ?
C115 C34 C86 115.6(12) . . ?
O32 C35 N17 122.1(12) . . ?
O32 C35 C196 116.8(13) . . ?
N17 C35 C196 121.1(13) . . ?
O46 C36 N26 124.1(12) . . ?
O46 C36 C99 120.5(13) . . ?
N26 C36 C99 115.1(11) . . ?
C83 C37 C102 120.8(15) . . ?
C83 C37 C20 125.7(13) . . ?
C102 C37 C20 113.5(12) . . ?
C338 C38 C255 121.8(15) . . ?
C338 C38 N27 120.6(13) . . ?
C255 C38 N27 117.6(14) . . ?
C49 C39 C47 118.1(15) . . ?
C49 C39 H39 120.9 . . ?
C47 C39 H39 120.9 . . ?
C41 C40 C60 120.7(13) . . ?
C41 C40 H40 119.7 . . ?
C60 C40 H40 119.7 . . ?
C40 C41 C42 122.3(13) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
N31 C42 C41 120.8(11) . . ?
N31 C42 C7 121.5(12) . . ?
C41 C42 C7 117.5(13) . . ?
O2 C43 C32 116.6(12) . . ?
O2 C43 C79 121.8(13) . . ?
C32 C43 C79 121.6(13) . . ?
N20 C44 O40 119.9(13) . . ?
N20 C44 C250 119.4(13) . . ?
O40 C44 C250 120.4(13) . . ?
C82 C45 C102 116.9(16) . . ?
C82 C45 H8 121.5 . . ?
C102 C45 H8 121.5 . . ?
O68 C46 C327 125.0(13) . . ?
O68 C46 C290 112.2(12) . . ?
C327 C46 C290 122.8(15) . . ?
C92 C47 C39 122.7(15) . . ?
C92 C47 H47 118.6 . . ?
C39 C47 H47 118.6 . . ?
O50 C48 H48A 109.5 . . ?
O50 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O50 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C39 C49 C23 117.3(14) . . ?
C39 C49 H49 121.3 . . ?
C23 C49 H49 121.3 . . ?
O6 C50 C129 121.8(14) . . ?
O6 C50 C57 117.5(12) . . ?
C129 C50 C57 120.7(15) . . ?
C117 C51 O35 124.5(17) . . ?
C117 C51 C77 122.3(16) . . ?
O35 C51 C77 113.2(14) . . ?
O1 C52 H52A 109.5 . . ?
O1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O1 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C64 C53 C55 117.1(13) . . ?
C64 C53 C58 125.2(14) . . ?
C55 C53 C58 117.7(15) . . ?
C94 C54 C64 114.9(15) . . ?
C94 C54 H54 122.5 . . ?
C64 C54 H54 122.5 . . ?
C14 C55 C53 121.7(17) . . ?
C14 C55 H55 119.2 . . ?
C53 C55 H55 119.2 . . ?
N33 C56 C158 131.8(17) . . ?
N33 C56 H56 114.1 . . ?
C158 C56 H56 114.1 . . ?
O5 C57 C95 125.8(13) . . ?
O5 C57 C50 114.5(13) . . ?
C95 C57 C50 119.4(13) . . ?
N4 C58 O3 121.6(11) . . ?
N4 C58 C53 121.5(14) . . ?
O3 C58 C53 116.9(12) . . ?
N27 C59 C204 125.1(16) . . ?
N27 C59 H59 117.4 . . ?
C204 C59 H59 117.4 . . ?
C96 C60 C40 117.2(14) . . ?
C96 C60 H60 121.4 . . ?
C40 C60 H60 121.4 . . ?
O17 C61 N5 121.0(13) . . ?
O17 C61 C199 119.5(12) . . ?
N5 C61 C199 119.3(12) . . ?
C120 C62 N1 121.8(16) . . ?
C120 C62 C80 116.4(14) . . ?
N1 C62 C80 121.4(13) . . ?
N3 C63 C79 127.1(12) . . ?
N3 C63 H63 116.5 . . ?
C79 C63 H63 116.5 . . ?
C53 C64 N3 122.0(12) . . ?
C53 C64 C54 124.3(14) . . ?
N3 C64 C54 113.7(13) . . ?
O41 C65 H65A 109.5 . . ?
O41 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O41 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C168 C66 C90 119.3(13) . . ?
C168 C66 C9 115.2(12) . . ?
C90 C66 C9 125.4(12) . . ?
N21 C67 C222 120.0(13) . . ?
N21 C67 C113 121.0(14) . . ?
C222 C67 C113 119.0(14) . . ?
O23 C68 N10 122.2(11) . . ?
O23 C68 C156 119.5(13) . . ?
N10 C68 C156 118.4(12) . . ?
C106 C70 C79 119.9(14) . . ?
C106 C70 H70 120.0 . . ?
C79 C70 H70 120.0 . . ?
C77 C71 C73 122.2(17) . . ?
C77 C71 C6 122.7(15) . . ?
C73 C71 C6 115.0(16) . . ?
N1 C72 C129 129.2(16) . . ?
N1 C72 H72 115.4 . . ?
C129 C72 H72 115.4 . . ?
C127 C73 C71 119(2) . . ?
C127 C73 H19 120.5 . . ?
C71 C73 H19 120.5 . . ?
O28 C74 C126 124.8(14) . . ?
O28 C74 C114 119.9(15) . . ?
C126 C74 C114 115.2(16) . . ?
C270 C75 C338 118.1(17) . . ?
C270 C75 H75 120.9 . . ?
C338 C75 H75 120.9 . . ?
O18 C76 C231 121.6(13) . . ?
O18 C76 C247 118.9(14) . . ?
C231 C76 C247 119.4(14) . . ?
O34 C77 C71 124.0(15) . . ?
O34 C77 C51 119.9(14) . . ?
C71 C77 C51 116.1(15) . . ?
O73 C78 H78A 109.5 . . ?
O73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C70 C79 C43 118.4(13) . . ?
C70 C79 C63 119.4(12) . . ?
C43 C79 C63 122.1(12) . . ?
C101 C80 C62 119.9(14) . . ?
C101 C80 C84 117.2(15) . . ?
C62 C80 C84 122.8(12) . . ?
C82 C81 C83 123.7(14) . . ?
C82 C81 H81 118.1 . . ?
C83 C81 H81 118.1 . . ?
C81 C82 C45 121.2(16) . . ?
C81 C82 H82 119.4 . . ?
C45 C82 H82 119.4 . . ?
C81 C83 C37 117.7(14) . . ?
C81 C83 N23 122.5(12) . . ?
C37 C83 N23 119.8(13) . . ?
O7 C84 N2 120.7(14) . . ?
O7 C84 C80 120.5(12) . . ?
N2 C84 C80 118.4(14) . . ?
C99 C85 C209 122.1(11) . . ?
C99 C85 H85 118.9 . . ?
C209 C85 H85 118.9 . . ?
O67 C86 C112 123.8(14) . . ?
O67 C86 C34 112.9(11) . . ?
C112 C86 C34 122.5(15) . . ?
C118 C87 O14 118.9(15) . . ?
C118 C87 C89 123.2(15) . . ?
O14 C87 C89 117.8(14) . . ?
N16 C88 C274 126.6(13) . . ?
N16 C88 H88 116.7 . . ?
C274 C88 H88 116.7 . . ?
O164 C89 C87 118.4(14) . . ?
O164 C89 C125 128.3(17) . . ?
C87 C89 C125 113.2(17) . . ?
O25 C90 C31 121.4(12) . . ?
O25 C90 C66 120.7(12) . . ?
C31 C90 C66 117.9(12) . . ?
N19 C91 C228 126.2(15) . . ?
N19 C91 H91 116.9 . . ?
C228 C91 H91 116.9 . . ?
C47 C92 C26 117.5(13) . . ?
C47 C92 N16 118.3(13) . . ?
C26 C92 N16 124.2(13) . . ?
O49 C93 H93A 109.5 . . ?
O49 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O49 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C14 C94 C54 121.1(15) . . ?
C14 C94 H94 119.5 . . ?
C54 C94 H94 119.5 . . ?
C57 C95 C124 120.0(16) . . ?
C57 C95 H95 120.0 . . ?
C124 C95 H95 120.0 . . ?
C7 C96 C60 125.1(13) . . ?
C7 C96 H96 117.5 . . ?
C60 C96 H96 117.5 . . ?
N6 C97 C118 126.4(16) . . ?
N6 C97 H97 116.8 . . ?
C118 C97 H97 116.8 . . ?
N8 C98 C223 125.3(15) . . ?
N8 C98 H98 117.4 . . ?
C223 C98 H98 117.4 . . ?
C85 C99 C103 120.3(12) . . ?
C85 C99 C36 116.3(10) . . ?
C103 C99 C36 123.4(12) . . ?
C120 C100 C104 117.9(17) . . ?
C120 C100 H100 121.0 . . ?
C104 C100 H100 121.0 . . ?
C80 C101 C104 121.8(18) . . ?
C80 C101 H101 119.1 . . ?
C104 C101 H101 119.1 . . ?
C37 C102 C45 119.4(14) . . ?
C37 C102 H102 120.3 . . ?
C45 C102 H102 120.3 . . ?
C99 C103 N29 124.7(12) . . ?
C99 C103 C202 118.0(13) . . ?
N29 C103 C202 117.2(11) . . ?
C101 C104 C100 119.1(16) . . ?
C101 C104 H104 120.5 . . ?
C100 C104 H104 120.5 . . ?
C390 C105 C158 121(2) . . ?
C390 C105 H105 119.6 . . ?
C158 C105 H105 119.6 . . ?
C70 C106 C30 124.2(17) . . ?
C70 C106 H106 117.9 . . ?
C30 C106 H106 117.9 . . ?
O68 C107 H10A 109.5 . . ?
O68 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
O68 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
O5 C108 H10D 109.5 . . ?
O5 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
O5 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C111 C109 C115 124.3(17) . . ?
C111 C109 H109 117.8 . . ?
C115 C109 H109 117.8 . . ?
C209 C110 C202 121.7(15) . . ?
C209 C110 H110 119.1 . . ?
C202 C110 H110 119.1 . . ?
C109 C111 C112 117.7(16) . . ?
C109 C111 H111 121.2 . . ?
C112 C111 H111 121.2 . . ?
C86 C112 C111 119.6(16) . . ?
C86 C112 H112 120.2 . . ?
C111 C112 H112 120.2 . . ?
C291 C113 C67 118.5(14) . . ?
C291 C113 C21 114.3(12) . . ?
C67 C113 C21 127.2(13) . . ?
C143 C114 O27 127.3(16) . . ?
C143 C114 C74 123.2(18) . . ?
O27 C114 C74 109.5(16) . . ?
C34 C115 C33 123.1(13) . . ?
C34 C115 C109 119.2(15) . . ?
C33 C115 C109 117.2(15) . . ?
O9 C116 H11A 109.5 . . ?
O9 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
O9 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C51 C117 C127 119.2(19) . . ?
C51 C117 H117 120.4 . . ?
C127 C117 H117 120.4 . . ?
C87 C118 C97 125.2(15) . . ?
C87 C118 C121 121.5(16) . . ?
C97 C118 C121 113.2(15) . . ?
C141 C119 C12 120.4(18) . . ?
C141 C119 C27 116.5(15) . . ?
C12 C119 C27 123.1(15) . . ?
C100 C120 C62 124.9(18) . . ?
C100 C120 H120 117.6 . . ?
C62 C120 H120 117.6 . . ?
C128 C121 C118 114.7(19) . . ?
C128 C121 H121 122.6 . . ?
C118 C121 H121 122.6 . . ?
N11 C122 C126 126.4(18) . . ?
N11 C122 H122 116.8 . . ?
C126 C122 H122 116.8 . . ?
C169 C123 C180 124.2(13) . . ?
C169 C123 H123 117.9 . . ?
C180 C123 H123 117.9 . . ?
C136 C124 C95 121(2) . . ?
C136 C124 H124 119.3 . . ?
C95 C124 H124 119.3 . . ?
C128 C125 C89 122(2) . . ?
C128 C125 H125 119.0 . . ?
C89 C125 H125 119.0 . . ?
C122 C126 C74 126.7(19) . . ?
C122 C126 C137 115.2(18) . . ?
C74 C126 C137 118.1(15) . . ?
C73 C127 C117 121(2) . . ?
C73 C127 H127 119.5 . . ?
C117 C127 H127 119.5 . . ?
C121 C128 C125 125(2) . . ?
C121 C128 H128 117.4 . . ?
C125 C128 H128 117.4 . . ?
C72 C129 C50 126.1(17) . . ?
C72 C129 C136 118.6(14) . . ?
C50 C129 C136 114.4(15) . . ?
C342 C130 C215 118.0(14) . . ?
C342 C130 H130 121.0 . . ?
C215 C130 H130 121.0 . . ?
O26 C131 H13D 109.5 . . ?
O26 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
O26 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C137 C132 C143 124(2) . . ?
C137 C132 H132 118.1 . . ?
C143 C132 H132 118.1 . . ?
O58 C133 H16 109.5 . . ?
O58 C133 H17 109.5 . . ?
H16 C133 H17 109.5 . . ?
O58 C133 H18 109.5 . . ?
H16 C133 H18 109.5 . . ?
H17 C133 H18 109.5 . . ?
C342 C134 C173 116.6(13) . . ?
C342 C134 C18 117.0(12) . . ?
C173 C134 C18 126.4(13) . . ?
C124 C136 C129 123.8(18) . . ?
C124 C136 H136 118.1 . . ?
C129 C136 H136 118.1 . . ?
C132 C137 C126 123(2) . . ?
C132 C137 H137 118.6 . . ?
C126 C137 H137 118.6 . . ?
C156 C138 C180 123.2(13) . . ?
C156 C138 N9 120.0(11) . . ?
C180 C138 N9 116.8(11) . . ?
O48 C139 C4 126.7(14) . . ?
O48 C139 C177 119.4(14) . . ?
C4 C139 C177 113.9(12) . . ?
O164 C140 H14A 109.5 . . ?
O164 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
O164 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C119 C141 C154 121.5(19) . . ?
C119 C141 H141 119.2 . . ?
C154 C141 H141 119.2 . . ?
O35 C142 H14D 109.5 . . ?
O35 C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
O35 C142 H14F 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C114 C143 C132 116.3(18) . . ?
C114 C143 H143 121.8 . . ?
C132 C143 H143 121.8 . . ?
O27 C144 H2 109.5 . . ?
O27 C144 H4 109.5 . . ?
H2 C144 H4 109.5 . . ?
O27 C144 H7 109.5 . . ?
H2 C144 H7 109.5 . . ?
H4 C144 H7 109.5 . . ?
C177 C145 C254 120.8(14) . . ?
C177 C145 H145 119.6 . . ?
C254 C145 H145 119.6 . . ?
O61 C146 H14G 109.5 . . ?
O61 C146 H14H 109.5 . . ?
H14G C146 H14H 109.5 . . ?
O61 C146 H14I 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C281 C147 O37 126.9(18) . . ?
C281 C147 C233 121.5(19) . . ?
O37 C147 C233 111.4(14) . . ?
O67 C148 H14J 109.5 . . ?
O67 C148 H14K 109.5 . . ?
H14J C148 H14K 109.5 . . ?
O67 C148 H14L 109.5 . . ?
H14J C148 H14L 109.5 . . ?
H14K C148 H14L 109.5 . . ?
O18 C149 H14M 109.5 . . ?
O18 C149 H14N 109.5 . . ?
H14M C149 H14N 109.5 . . ?
O18 C149 H14O 109.5 . . ?
H14M C149 H14O 109.5 . . ?
H14N C149 H14O 109.5 . . ?
O102 C150 H15A 109.5 . . ?
O102 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
O102 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C154 C151 C153 125(3) . . ?
C154 C151 H151 117.3 . . ?
C153 C151 H151 117.3 . . ?
O74 C152 H15D 109.5 . . ?
O74 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
O74 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C151 C153 C12 119(2) . . ?
C151 C153 H153 120.4 . . ?
C12 C153 H153 120.4 . . ?
C151 C154 C141 117(2) . . ?
C151 C154 H154 121.4 . . ?
C141 C154 H154 121.4 . . ?
C182 C155 C168 116.7(15) . . ?
C182 C155 H155 121.6 . . ?
C168 C155 H155 121.6 . . ?
C138 C156 C68 128.5(13) . . ?
C138 C156 C187 117.5(11) . . ?
C68 C156 C187 114.0(11) . . ?
O37 C157 H11 109.5 . . ?
O37 C157 H12 109.5 . . ?
H11 C157 H12 109.5 . . ?
O37 C157 H15 109.5 . . ?
H11 C157 H15 109.5 . . ?
H12 C157 H15 109.5 . . ?
C190 C158 C105 120.5(14) . . ?
C190 C158 C56 118.7(13) . . ?
C105 C158 C56 119.2(15) . . ?
C210 C160 C323 118.4(13) . . ?
C210 C160 C24 116.1(13) . . ?
C323 C160 C24 125.3(14) . . ?
C173 C161 C215 120.9(15) . . ?
C173 C161 H161 119.5 . . ?
C215 C161 H161 119.5 . . ?
O54 C162 H16A 109.5 . . ?
O54 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
O54 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
N23 C165 C22 125.2(13) . . ?
N23 C165 H165 117.4 . . ?
C22 C165 H165 117.4 . . ?
C155 C168 C66 121.4(13) . . ?
C155 C168 H168 119.3 . . ?
C66 C168 H168 119.3 . . ?
C123 C169 C187 119.7(14) . . ?
C123 C169 H169 120.1 . . ?
C187 C169 H169 120.1 . . ?
C222 C172 C216 121.8(16) . . ?
C222 C172 H172 119.1 . . ?
C216 C172 H172 119.1 . . ?
C161 C173 C134 119.6(15) . . ?
C161 C173 N35 119.1(13) . . ?
C134 C173 N35 121.3(12) . . ?
C249 C176 C199 123.7(15) . . ?
C249 C176 H176 118.1 . . ?
C199 C176 H176 118.1 . . ?
C145 C177 O49 125.8(13) . . ?
C145 C177 C139 123.2(14) . . ?
O49 C177 C139 110.6(11) . . ?
C274 C179 C227 122.5(15) . . ?
C274 C179 H179 118.7 . . ?
C227 C179 H179 118.7 . . ?
C138 C180 C123 116.4(12) . . ?
C138 C180 H180 121.8 . . ?
C123 C180 H180 121.8 . . ?
O42 C181 C267 119.4(16) . . ?
O42 C181 C310 126.1(15) . . ?
C267 C181 C310 114.3(15) . . ?
C31 C182 C155 123.1(16) . . ?
C31 C182 H182 118.4 . . ?
C155 C182 H182 118.4 . . ?
C169 C187 C156 119.1(12) . . ?
C169 C187 H187 120.5 . . ?
C156 C187 H187 120.5 . . ?
C254 C189 C4 124.3(15) . . ?
C254 C189 H189 117.9 . . ?
C4 C189 H189 117.9 . . ?
O168 C190 C158 126.0(13) . . ?
O168 C190 C252 115.1(14) . . ?
C158 C190 C252 118.8(14) . . ?
C251 C195 C213 125.3(16) . . ?
C251 C195 C198 113.0(16) . . ?
C213 C195 C198 121.7(14) . . ?
C245 C196 C309 120.0(13) . . ?
C245 C196 C35 125.4(14) . . ?
C309 C196 C35 114.5(13) . . ?
N35 C198 C195 127.0(16) . . ?
N35 C198 H198 116.5 . . ?
C195 C198 H198 116.5 . . ?
C258 C199 C176 116.1(15) . . ?
C258 C199 C61 128.1(14) . . ?
C176 C199 C61 115.7(14) . . ?
C250 C200 C260 121.1(14) . . ?
C250 C200 H200 119.4 . . ?
C260 C200 H200 119.4 . . ?
C271 C201 C260 118.0(16) . . ?
C271 C201 H201 121.0 . . ?
C260 C201 H201 121.0 . . ?
C103 C202 C110 119.8(12) . . ?
C103 C202 H202 120.1 . . ?
C110 C202 H202 120.1 . . ?
C59 C204 C290 125.6(14) . . ?
C59 C204 C360 113.9(16) . . ?
C290 C204 C360 120.5(14) . . ?
C110 C209 C85 118.1(14) . . ?
C110 C209 H209 121.0 . . ?
C85 C209 H209 121.0 . . ?
C285 C210 C160 117.8(15) . . ?
C285 C210 H210 121.1 . . ?
C160 C210 H210 121.1 . . ?
O60 C213 C359 122.9(16) . . ?
O60 C213 C195 122.5(15) . . ?
C359 C213 C195 114.4(14) . . ?
C130 C215 C161 120.6(14) . . ?
C130 C215 H215 119.7 . . ?
C161 C215 H215 119.7 . . ?
C291 C216 C172 117.9(14) . . ?
C291 C216 H216 121.0 . . ?
C172 C216 H216 121.0 . . ?
C172 C222 C67 119.6(15) . . ?
C172 C222 H222 120.2 . . ?
C67 C222 H222 120.2 . . ?
C296 C223 C435 123.9(18) . . ?
C296 C223 C98 124.3(15) . . ?
C435 C223 C98 111.6(17) . . ?
C327 C226 C360 121.9(18) . . ?
C327 C226 H226 119.0 . . ?
C360 C226 H226 119.0 . . ?
C179 C227 C231 116.3(15) . . ?
C179 C227 H227 121.8 . . ?
C231 C227 H227 121.8 . . ?
C233 C228 C301 121.5(15) . . ?
C233 C228 C91 123.5(14) . . ?
C301 C228 C91 115.0(15) . . ?
C266 C229 C330 116.4(18) . . ?
C266 C229 H229 121.8 . . ?
C330 C229 H229 121.8 . . ?
C76 C231 C227 122.0(13) . . ?
C76 C231 H231 119.0 . . ?
C227 C231 H231 119.0 . . ?
O38 C233 C228 127.1(15) . . ?
O38 C233 C147 115.7(16) . . ?
C228 C233 C147 117.2(15) . . ?
C249 C238 C280 121.9(18) . . ?
C249 C238 H238 119.0 . . ?
C280 C238 H238 119.0 . . ?
C196 C245 C307 121.7(14) . . ?
C196 C245 N18 124.5(12) . . ?
C307 C245 N18 113.6(12) . . ?
O19 C247 C76 116.4(13) . . ?
O19 C247 C274 125.5(11) . . ?
C76 C247 C274 118.0(14) . . ?
C176 C249 C238 118.5(16) . . ?
C176 C249 H249 120.8 . . ?
C238 C249 H249 120.8 . . ?
C261 C250 C200 117.9(14) . . ?
C261 C250 C44 128.3(14) . . ?
C200 C250 C44 113.7(12) . . ?
C195 C251 C412 112.8(19) . . ?
C195 C251 H251 123.6 . . ?
C412 C251 H251 123.6 . . ?
O58 C252 C283 124.1(14) . . ?
O58 C252 C190 116.2(13) . . ?
C283 C252 C190 119.6(16) . . ?
C307 C253 C302 117.0(16) . . ?
C307 C253 H253 121.5 . . ?
C302 C253 H253 121.5 . . ?
C189 C254 C145 118.3(13) . . ?
C189 C254 H254 120.9 . . ?
C145 C254 H254 120.9 . . ?
C28 C255 C38 116.1(15) . . ?
C28 C255 C8 116.5(12) . . ?
C38 C255 C8 127.4(13) . . ?
C199 C258 C280 123.9(14) . . ?
C199 C258 N6 120.4(14) . . ?
C280 C258 N6 115.2(12) . . ?
C201 C260 C200 119.2(15) . . ?
C201 C260 H260 120.4 . . ?
C200 C260 H260 120.4 . . ?
C250 C261 C271 120.4(15) . . ?
C250 C261 N19 120.4(14) . . ?
C271 C261 N19 118.0(13) . . ?
C310 C266 C229 119.3(19) . . ?
C310 C266 H266 120.3 . . ?
C229 C266 H266 120.3 . . ?
O41 C267 C181 115.5(14) . . ?
O41 C267 C330 123.9(16) . . ?
C181 C267 C330 120.6(17) . . ?
C75 C270 C28 121.5(16) . . ?
C75 C270 H270 119.3 . . ?
C28 C270 H270 119.3 . . ?
C201 C271 C261 122.0(15) . . ?
C201 C271 H271 119.0 . . ?
C261 C271 H271 119.0 . . ?
C300 C273 C285 118.4(15) . . ?
C300 C273 H273 120.8 . . ?
C285 C273 H273 120.8 . . ?
C179 C274 C247 121.0(12) . . ?
C179 C274 C88 116.3(13) . . ?
C247 C274 C88 122.5(13) . . ?
C238 C280 C258 115.6(15) . . ?
C238 C280 H280 122.2 . . ?
C258 C280 H280 122.2 . . ?
C147 C281 C317 120.7(19) . . ?
C147 C281 H281 119.7 . . ?
C317 C281 H281 119.7 . . ?
C252 C283 C390 119.5(18) . . ?
C252 C283 H283 120.3 . . ?
C390 C283 H283 120.3 . . ?
C273 C285 C210 123.8(16) . . ?
C273 C285 H285 118.1 . . ?
C210 C285 H285 118.1 . . ?
O69 C290 C204 123.6(13) . . ?
O69 C290 C46 120.4(14) . . ?
C204 C290 C46 115.9(13) . . ?
C216 C291 C113 122.9(13) . . ?
C216 C291 H291 118.5 . . ?
C113 C291 H291 118.5 . . ?
C223 C296 O29 123.6(16) . . ?
C223 C296 C379 122.3(16) . . ?
O29 C296 C379 113.9(16) . . ?
C273 C300 C323 122.1(16) . . ?
C273 C300 H300 119.0 . . ?
C323 C300 H300 119.0 . . ?
C317 C301 C228 118.8(18) . . ?
C317 C301 H301 120.6 . . ?
C228 C301 H301 120.6 . . ?
C309 C302 C253 119.2(17) . . ?
C309 C302 H302 120.4 . . ?
C253 C302 H302 120.4 . . ?
C358 C306 C437 126(2) . . ?
C358 C306 H306 116.8 . . ?
C437 C306 H306 116.8 . . ?
C245 C307 C253 118.5(15) . . ?
C245 C307 H307 120.7 . . ?
C253 C307 H307 120.7 . . ?
C302 C309 C196 122.4(14) . . ?
C302 C309 H309 118.8 . . ?
C196 C309 H309 118.8 . . ?
C266 C310 C181 125.9(16) . . ?
C266 C310 C29 115.5(16) . . ?
C181 C310 C29 118.6(14) . . ?
O59 C311 H31A 109.5 . . ?
O59 C311 H31B 109.5 . . ?
H31A C311 H31B 109.5 . . ?
O59 C311 H31C 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C437 C314 C13 114.7(19) . . ?
C437 C314 H314 122.7 . . ?
C13 C314 H314 122.7 . . ?
C281 C317 C301 120.2(18) . . ?
C281 C317 H317 119.9 . . ?
C301 C317 H317 119.9 . . ?
C300 C323 N8 119.2(14) . . ?
C300 C323 C160 118.7(14) . . ?
N8 C323 C160 121.9(12) . . ?
C226 C327 C46 118.9(15) . . ?
C226 C327 H327 120.6 . . ?
C46 C327 H327 120.6 . . ?
C229 C330 C267 123.3(19) . . ?
C229 C330 H330 118.3 . . ?
C267 C330 H330 118.3 . . ?
C391 C334 C379 118(2) . . ?
C391 C334 H334 120.8 . . ?
C379 C334 H334 120.8 . . ?
C38 C338 C75 120.1(15) . . ?
C38 C338 H338 120.0 . . ?
C75 C338 H338 120.0 . . ?
C130 C342 C134 124.1(13) . . ?
C130 C342 H342 118.0 . . ?
C134 C342 H342 118.0 . . ?
C306 C358 N11 124.5(17) . . ?
C306 C358 C377 116.5(16) . . ?
N11 C358 C377 119.0(16) . . ?
O59 C359 C213 113.8(14) . . ?
O59 C359 C368 124.3(16) . . ?
C213 C359 C368 121.7(18) . . ?
C226 C360 C204 119.5(18) . . ?
C226 C360 H360 120.2 . . ?
C204 C360 H360 120.2 . . ?
C412 C368 C359 119(2) . . ?
C412 C368 H368 120.3 . . ?
C359 C368 H368 120.3 . . ?
C13 C377 C11 120.6(17) . . ?
C13 C377 C358 117.4(18) . . ?
C11 C377 C358 122.0(14) . . ?
O13 C379 C296 118.8(15) . . ?
O13 C379 C334 123.6(16) . . ?
C296 C379 C334 117.6(17) . . ?
C105 C390 C283 120(2) . . ?
C105 C390 H390 120.0 . . ?
C283 C390 H390 120.0 . . ?
C334 C391 C435 123(2) . . ?
C334 C391 H391 118.7 . . ?
C435 C391 H391 118.7 . . ?
C368 C412 C251 126(2) . . ?
C368 C412 H412 116.8 . . ?
C251 C412 H412 116.8 . . ?
C223 C435 C391 114(2) . . ?
C223 C435 H435 122.8 . . ?
C391 C435 H435 122.8 . . ?
C306 C437 C314 120(2) . . ?
C306 C437 H437 120.2 . . ?
C314 C437 H437 120.2 . . ?
O13 C464 H46A 109.5 . . ?
O13 C464 H46B 109.5 . . ?
H46A C464 H46B 109.5 . . ?
O13 C464 H46C 109.5 . . ?
H46A C464 H46C 109.5 . . ?
H46B C464 H46C 109.5 . . ?

_refine_diff_density_max         2.309
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.203

_shelxl_version_number           2014-1


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.096 0.080 0.141 245 82 ' '
2 0.000 1.000 0.500 1505 503 ' '
3 0.096 0.920 0.859 245 85 ' '
4 0.072 0.246 0.967 13 4 ' '
5 0.074 0.668 0.931 8 3 ' '
6 0.229 0.352 0.010 7 1 ' '
7 0.292 0.479 0.927 28 13 ' '
8 0.708 0.521 0.073 28 12 ' '
9 0.771 0.648 0.990 7 1 ' '
10 0.928 0.754 0.032 13 4 ' '
11 0.926 0.332 0.069 9 3 ' '
_platon_squeeze_details          ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH '
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_cmd370g1
_database_code_depnum_ccdc_archive 'CCDC 1055297'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Cu(L)(eamide)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H17 Cu N3 O5'
_chemical_formula_weight         406.88
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   36.1459(12)
_cell_length_b                   5.2200(2)
_cell_length_c                   18.0068(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.697(3)
_cell_angle_gamma                90.00
_cell_volume                     3327.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2651
_cell_measurement_theta_min      3.9270
_cell_measurement_theta_max      25.34
_exptl_crystal_description       Parallelepiped
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    1.348
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_detector_area_resol_mean 16.1048
_diffrn_reflns_number            6932
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         25.34
_diffrn_orient_matrix_UB_11      -0.0087283000
_diffrn_orient_matrix_UB_12      -0.0845992000
_diffrn_orient_matrix_UB_21      -0.0151858000
_diffrn_orient_matrix_UB_22      -0.0184568000
_diffrn_orient_matrix_UB_23      0.0189387000
_diffrn_orient_matrix_UB_31      -0.0097256000
_diffrn_orient_matrix_UB_32      0.1047122000
_diffrn_orient_matrix_UB_33      -0.0202047000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -84.00  -53.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.1403  -57.0000   90.0000 31
  
#__ type_ start__ end____ width___ exp.time_
  2 omega   37.00   75.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497  178.0000  120.0000 38
  
#__ type_ start__ end____ width___ exp.time_
  3 omega   -8.00   57.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497   77.0000  -30.0000 65
  
#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00   41.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7497  -57.0000 -150.0000 87
  
;
_diffrn_measurement_method       'ω scans'
_diffrn_ambient_temperature      150(2)
_reflns_number_total             3047
_reflns_number_gt                2627
_reflns_threshold_expression     >2sigma(I)
_computing_structure_solution    SHELXS97
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick,1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0431P)²+2.2034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3047
_refine_ls_number_parameters     245
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.154871(7) 0.26726(5) 0.070804(16) 0.01705(11) Uani 1 1 d . . .
O1 O 0.16289(5) 0.8947(4) 0.24365(11) 0.0356(5) Uani 1 1 d . . .
O2 O 0.15277(4) 0.5320(3) 0.14397(9) 0.0218(4) Uani 1 1 d . . .
O3 O 0.15554(5) -0.4455(3) -0.02851(9) 0.0221(4) Uani 1 1 d . . .
O4 O 0.20447(4) -0.1062(3) 0.03102(10) 0.0222(4) Uani 1 1 d . . .
O5 O 0.23300(5) 0.6480(4) 0.22042(10) 0.0271(4) Uani 1 1 d D . .
N1 N 0.10000(5) 0.2039(4) 0.04663(11) 0.0179(4) Uani 1 1 d . . .
N2 N 0.16505(5) -0.0334(4) 0.01591(11) 0.0194(4) Uani 1 1 d . . .
N3 N 0.20968(5) 0.2546(4) 0.10098(12) 0.0206(5) Uani 1 1 d . . .
H3H H 0.2226 0.3707 0.1309 0.025 Uiso 1 1 calc R . .
C1 C 0.16995(8) 1.0838(6) 0.30160(18) 0.0434(8) Uani 1 1 d . . .
H1A H 0.1543 1.2351 0.2853 0.065 Uiso 1 1 calc R . .
H1B H 0.1967 1.1321 0.3113 0.065 Uiso 1 1 calc R . .
H1C H 0.1637 1.0147 0.3481 0.065 Uiso 1 1 calc R . .
C2 C 0.12699(7) 0.8017(5) 0.22402(14) 0.0223(5) Uani 1 1 d . . .
C3 C 0.09703(7) 0.8841(5) 0.25387(14) 0.0261(6) Uani 1 1 d . . .
H3 H 0.1006 1.0146 0.2914 0.031 Uiso 1 1 calc R . .
C4 C 0.06114(7) 0.7757(5) 0.22901(15) 0.0283(6) Uani 1 1 d . . .
H4 H 0.0404 0.8342 0.2493 0.034 Uiso 1 1 calc R . .
C5 C 0.05612(7) 0.5871(5) 0.17590(15) 0.0283(6) Uani 1 1 d . . .
H5 H 0.0318 0.5140 0.1598 0.034 Uiso 1 1 calc R . .
C6 C 0.08646(7) 0.4974(5) 0.14409(14) 0.0210(5) Uani 1 1 d . . .
C7 C 0.12293(7) 0.6045(5) 0.16827(13) 0.0195(5) Uani 1 1 d . . .
C8 C 0.07802(7) 0.3039(5) 0.08777(14) 0.0212(5) Uani 1 1 d . . .
H8 H 0.0530 0.2388 0.0790 0.025 Uiso 1 1 calc R . .
C9 C 0.08281(6) 0.0375(5) -0.01371(13) 0.0182(5) Uani 1 1 d . . .
C10 C 0.04532(7) 0.0812(5) -0.05058(14) 0.0225(5) Uani 1 1 d . . .
H10 H 0.0322 0.2246 -0.0362 0.027 Uiso 1 1 calc R . .
C11 C 0.02696(7) -0.0786(5) -0.10724(14) 0.0246(6) Uani 1 1 d . . .
H11 H 0.0014 -0.0461 -0.1309 0.030 Uiso 1 1 calc R . .
C12 C 0.04582(7) -0.2862(5) -0.12959(15) 0.0248(6) Uani 1 1 d . . .
H12 H 0.0332 -0.3994 -0.1678 0.030 Uiso 1 1 calc R . .
C13 C 0.08315(7) -0.3275(5) -0.09591(14) 0.0218(5) Uani 1 1 d . . .
H13 H 0.0960 -0.4701 -0.1116 0.026 Uiso 1 1 calc R . .
C14 C 0.10260(7) -0.1659(5) -0.03952(13) 0.0182(5) Uani 1 1 d . . .
C15 C 0.14411(7) -0.2293(5) -0.01438(13) 0.0183(5) Uani 1 1 d . . .
C16 C 0.22556(7) 0.0692(5) 0.07488(13) 0.0208(5) Uani 1 1 d . . .
C17 C 0.26666(7) 0.0150(5) 0.08504(14) 0.0266(6) Uani 1 1 d . . .
H17A H 0.2765 0.0959 0.0440 0.040 Uiso 1 1 calc R . .
H17B H 0.2707 -0.1706 0.0840 0.040 Uiso 1 1 calc R . .
H17C H 0.2799 0.0839 0.1339 0.040 Uiso 1 1 calc R . .
H5A H 0.2097(3) 0.673(6) 0.2136(17) 0.033(8) Uiso 1 1 d D . .
H5B H 0.2427(8) 0.793(3) 0.2324(17) 0.035(9) Uiso 1 1 d D . .
_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9215(16) . ?
Cu1 N2 1.930(2) . ?
Cu1 N3 1.9463(19) . ?
Cu1 N1 1.9704(19) . ?
Cu1 O3 2.3377(17) 1_565 ?
O1 C2 1.363(3) . ?
O1 C1 1.421(3) . ?
O2 C7 1.300(3) . ?
O3 C15 1.246(3) . ?
O3 Cu1 2.3376(17) 1_545 ?
O4 C16 1.341(3) . ?
O4 N2 1.446(2) . ?
O5 H5A 0.835(10) . ?
O5 H5B 0.842(10) . ?
N1 C8 1.300(3) . ?
N1 C9 1.431(3) . ?
N2 C15 1.322(3) . ?
N3 C16 1.263(3) . ?
N3 H3H 0.8800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.372(3) . ?
C2 C7 1.424(3) . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.359(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(3) . ?
C6 C8 1.420(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(3) . ?
C9 C14 1.411(3) . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.513(3) . ?
C16 C17 1.487(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N2 167.02(8) . . ?
O2 Cu1 N3 90.72(8) . . ?
N2 Cu1 N3 80.00(8) . . ?
O2 Cu1 N1 95.41(7) . . ?
N2 Cu1 N1 92.19(8) . . ?
N3 Cu1 N1 167.96(8) . . ?
O2 Cu1 O3 94.08(7) . 1_565 ?
N2 Cu1 O3 95.57(7) . 1_565 ?
N3 Cu1 O3 93.87(7) . 1_565 ?
N1 Cu1 O3 96.02(7) . 1_565 ?
C2 O1 C1 117.2(2) . . ?
C7 O2 Cu1 126.23(16) . . ?
C15 O3 Cu1 111.69(14) . 1_545 ?
C16 O4 N2 110.61(17) . . ?
H5A O5 H5B 104(3) . . ?
C8 N1 C9 117.1(2) . . ?
C8 N1 Cu1 120.70(17) . . ?
C9 N1 Cu1 122.16(15) . . ?
C15 N2 O4 109.52(18) . . ?
C15 N2 Cu1 133.44(16) . . ?
O4 N2 Cu1 113.59(13) . . ?
C16 N3 Cu1 115.83(17) . . ?
C16 N3 H3H 122.1 . . ?
Cu1 N3 H3H 122.1 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.9(2) . . ?
O1 C2 C7 113.4(2) . . ?
C3 C2 C7 121.7(2) . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 C8 123.5(2) . . ?
C5 C6 C8 116.9(2) . . ?
O2 C7 C6 124.4(2) . . ?
O2 C7 C2 118.3(2) . . ?
C6 C7 C2 117.3(2) . . ?
N1 C8 C6 128.7(2) . . ?
N1 C8 H8 115.7 . . ?
C6 C8 H8 115.7 . . ?
C10 C9 C14 118.2(2) . . ?
C10 C9 N1 119.3(2) . . ?
C14 C9 N1 122.4(2) . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 122.0(2) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C9 118.7(2) . . ?
C13 C14 C15 114.1(2) . . ?
C9 C14 C15 127.2(2) . . ?
O3 C15 N2 126.8(2) . . ?
O3 C15 C14 119.1(2) . . ?
N2 C15 C14 113.9(2) . . ?
N3 C16 O4 119.7(2) . . ?
N3 C16 C17 128.2(2) . . ?
O4 C16 C17 112.1(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.063
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN '
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound2rev
_database_code_depnum_ccdc_archive 'CCDC 1055298'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_audit_creation_date             2015-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C60.5 H55 Cu7 N8.5 O22.5, C62 H58 Cu7 N8 O21, 3(C H4 O), 3.5(N O3), 7(O)'
_chemical_formula_sum            'C125.50 H125 Cu14 N20 O64'
_chemical_formula_weight         3827.01
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4185(6)
_cell_length_b                   22.8429(7)
_cell_length_c                   25.1092(9)
_cell_angle_alpha                71.435(3)
_cell_angle_beta                 77.204(3)
_cell_angle_gamma                80.405(3)
_cell_volume                     8130.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3877
_cell_measurement_temperature    173(2)
_cell_measurement_theta_min      3.1970
_cell_measurement_theta_max      24.5920
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_min  0.98935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 '
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.2782
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            69808
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.025
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13027
_reflns_number_total             28668
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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.

In the crystal structure four NO3 anions have been 
assigned. The nitrate labelled N17-O47-O48-O49 is disordered 
and modelled over two sites with a 70:30 ratio. The NO3 
moiety labelled N18-O50-O51-O52 has been refined as fully 
occupied with displacement parameters refined as isotropic 
only. The remaining two nitrates have been split over two 
sites with partial occupancies arbitrarily set at half. 
Moreover, the atom O60A forms part of a partially 
occupied NO3 anion (N20A-O60A-O61A-O62A), which shares 
the same site as a partially occupied water (O11) at Cu1. 
Likewise, the Cu6 centre is bound to a 50:50 partial 
occupancy comprising a NO3 anion (N20B-O60B-O61B-O62B) 
and a MeOH (C201-O60C) ligand. Several DFIX/DANG 
restraints were used to maintain sensible geometry with 
respect to the disordered NO3and MeOH ligands in 2, 
while SIMU/DELU and RIGU restraints were used to model 
displacement parameters. More specifically, the EAPD 
restraints were applied to atoms O60A-O62A, O60B-O602B, 
O60C and O47A/O47B. The crystal structure in 2 contains 
a large number of disordered, uncoordinated solvent 
molecules (H2O/MeOH) located in the voids.  A number of them 
have been successfully assigned (some as half occupied and 
isotropic only). The remaining highly diffused electron 
density has been removed using SMTBX algorithms within 
the OLEX2 suite, which improves the final model and led 
structure refinement to convergence.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 '
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 '
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 '
_computing_molecular_graphics    
;
Diamond 3.2k, 2014 Crystal Impact GbR (author: Klaus Brandenburg)
;
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.160
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2019
_refine_ls_number_reflns         28668
_refine_ls_number_restraints     4163
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      0.897
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1027P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2446
_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) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 N18-O51
 1.25 with sigma of 0.01
 N18-O50
 1.25 with sigma of 0.01
 N18-O52
 1.25 with sigma of 0.01
 N17-O47A
 1.25 with sigma of 0.02
 N17-O48A
 1.25 with sigma of 0.02
 N17-O49A
 1.25 with sigma of 0.02
 N19A-O53A
 1.25 with sigma of 0.02
 N19A-O54A
 1.25 with sigma of 0.02
 N19A-O55A
 1.25 with sigma of 0.02
 N19B-O53B
 1.25 with sigma of 0.02
 N19B-O54B
 1.25 with sigma of 0.02
 N19B-O55B
 1.25 with sigma of 0.02
 N20A-O60A
 1.25 with sigma of 0.01
 N20A-O61A
 1.25 with sigma of 0.01
 N20A-O62A
 1.25 with sigma of 0.01
 N20B-O60B
 1.25 with sigma of 0.01
 N20B-O61B
 1.25 with sigma of 0.01
 N20B-O62B
 1.25 with sigma of 0.01
 O62B-O60B
 2.6 with sigma of 0.01
 O53A-O66
 2.6 with sigma of 0.01
 O202-O207
 2.6 with sigma of 0.01
 O60C-C201
 1.44 with sigma of 0.01
 Cu6-O60B
 2.4 with sigma of 0.02
 Cu6-O60C
 2.5 with sigma of 0.02
 O43-H43
 0.87 with sigma of 0.01
 O40-H40A
 0.87 with sigma of 0.01
 O60C-H60D
 0.87 with sigma of 0.01
 O50-O51
 2.15 with sigma of 0.02
 O51-O52
 2.15 with sigma of 0.02
 O52-O50
 2.15 with sigma of 0.02
 O47A-O48A
 2.15 with sigma of 0.04
 O48A-O49A
 2.15 with sigma of 0.04
 O49A-O47A
 2.15 with sigma of 0.04
 O53A-O54A
 2.15 with sigma of 0.04
 O54A-O55A
 2.15 with sigma of 0.04
 O53A-O55A
 2.15 with sigma of 0.04
 O53B-O54B
 2.15 with sigma of 0.04
 O54B-O55B
 2.15 with sigma of 0.04
 O53B-O55B
 2.15 with sigma of 0.04
 O60A-O61A
 2.15 with sigma of 0.02
 O61A-O62A
 2.15 with sigma of 0.02
 O62A-O60A
 2.15 with sigma of 0.02
 O60B-O61B
 2.15 with sigma of 0.02
 O61B-O62B
 2.15 with sigma of 0.02
 O62B-O60B
 2.15 with sigma of 0.02
 O60B-O62B
 2.2 with sigma of 0.02
 O60B-O61B
 2.2 with sigma of 0.02
 O61B-O62B
 2.2 with sigma of 0.02
 Cu6-O60B
 3 with sigma of 0.04
 C124-H43
 1.892677 with sigma of 0.02
 Cu14-H43
 2.847984 with sigma of 0.02
 C123-H40A
 1.89737 with sigma of 0.02
 Cu11-H40A
 2.875858 with sigma of 0.02
 C201-H60D
 1.917726 with sigma of 0.02
 Cu6-H60D
 2.871517 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O60B) = Uanis(O62B) = Uanis(O61B)
Uiso(O60A) = Uiso(O61A) = Uiso(O62A)
Uanis(O60C) = Uanis(O60B)
Uanis(O47A) = Uanis(O47B)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O49B)=Sof(O47B)=Sof(O48B)=1-FVAR(1)
 Sof(O47A)=Sof(O48A)=Sof(O49A)=FVAR(1)
 Fixed Sof: N20A(0.5) O60A(0.5) O61A(0.5) O62A(0.5) O101(0.5) H10A(0.5)
 H10B(0.5) O203(0.5) O60C(0.5) C201(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 O60B(0.5) O62B(0.5) O61B(0.5) N20B(0.5) O200(0.5) O201(0.5) O202(0.5)
 O206(0.5) O204(0.5) O207(0.5) O208(0.5) N19B(0.5) O55B(0.5) O54B(0.5)
 O53B(0.5) N19A(0.5) O53A(0.5) O54A(0.5) O55A(0.5) H60D(0.5)
7.a Rotating group:
 O34(H34A,H34B), O35(H35A,H35B), O36(H36A,H36B), O37(H37A,H37B), O39(H39A,
 H39B), O41(H41A,H41B), O42(H42A,H42B), O101(H10A,H10B)
7.b Me refined with riding coordinates:
 C201(H20A,H20B,H20C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27),
  C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C40(H40), C41(H41),
 C42(H42), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C55(H55), C56(H56),
  C57(H57), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C70(H70),
 C71(H71), C72(H72), C78(H78), C79(H79), C80(H80), C81(H81), C83(H83), C85(H85),
  C86(H86), C87(H87), C93(H93), C94(H94), C95(H95), C96(H96), C98(H98),
 C100(H100), C101(H101), C102(H102), C108(H108), C109(H109), C110(H110),
 C111(H111), C113(H113), C115(H115), C116(H116), C117(H117)
7.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C45(H45A,H45B,H45C), C60(H60A,H60B,
 H60C), C75(H75A,H75B,H75C), C90(H90A,H90B,H90C), C105(H10C,H10D,H10E),
 C120(H12A,H12B,H12C), C123(H12D,H12E,H12F), C124(H12G,H12H,H12I), C125(H12J,
 H12K,H12L), C126(H12M,H12N,H12O), C127(H12P,H12Q,H12R)
7.e Idealised tetrahedral OH refined as rotating group:
 O44(H44), O45(H45), O46(H46)
;
_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
C1 C 0.5917(7) 0.1289(5) 0.3917(5) 0.028(2) Uani 1 1 d . U . . .
C2 C 0.5108(7) 0.0990(5) 0.4241(5) 0.031(2) Uani 1 1 d . U . . .
C3 C 0.5053(8) 0.0388(5) 0.4202(5) 0.037(3) Uani 1 1 d . U . . .
H3 H 0.5529 0.0204 0.3975 0.045 Uiso 1 1 calc R . . . .
C4 C 0.4320(8) 0.0067(5) 0.4488(5) 0.047(3) Uani 1 1 d . U . . .
H4 H 0.4295 -0.0334 0.4460 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3626(8) 0.0333(5) 0.4813(5) 0.044(3) Uani 1 1 d . U . . .
H5 H 0.3122 0.0112 0.5010 0.052 Uiso 1 1 calc R . . . .
C6 C 0.3654(7) 0.0917(5) 0.4856(5) 0.035(3) Uani 1 1 d . U . . .
H6 H 0.3161 0.1102 0.5069 0.042 Uiso 1 1 calc R . . . .
C7 C 0.4404(8) 0.1236(5) 0.4586(5) 0.031(2) Uani 1 1 d . U . . .
C8 C 0.4151(7) 0.1869(5) 0.5180(5) 0.027(2) Uani 1 1 d . U . . .
H8 H 0.3973 0.1501 0.5467 0.032 Uiso 1 1 calc R . . . .
C9 C 0.4057(7) 0.2412(5) 0.5367(5) 0.028(2) Uani 1 1 d . U . . .
C10 C 0.3777(7) 0.2339(5) 0.5947(5) 0.037(3) Uani 1 1 d . U . . .
H10 H 0.3687 0.1935 0.6197 0.044 Uiso 1 1 calc R . . . .
C11 C 0.3628(8) 0.2825(5) 0.6171(5) 0.043(3) Uani 1 1 d . U . . .
H11 H 0.3443 0.2764 0.6570 0.052 Uiso 1 1 calc R . . . .
C12 C 0.3754(8) 0.3413(5) 0.5797(5) 0.042(3) Uani 1 1 d . U . . .
H12 H 0.3634 0.3758 0.5945 0.051 Uiso 1 1 calc R . . . .
C13 C 0.4053(7) 0.3517(5) 0.5207(5) 0.028(2) Uani 1 1 d . U . . .
C14 C 0.4225(6) 0.3000(4) 0.4972(5) 0.023(2) Uani 1 1 d . U . . .
C15 C 0.4036(8) 0.4594(5) 0.5038(5) 0.047(3) Uani 1 1 d . U . . .
H15A H 0.4126 0.4972 0.4717 0.071 Uiso 1 1 calc GR . . . .
H15B H 0.4435 0.4559 0.5304 0.071 Uiso 1 1 calc GR . . . .
H15C H 0.3414 0.4614 0.5237 0.071 Uiso 1 1 calc GR . . . .
C16 C 0.8602(7) 0.3011(4) 0.2316(5) 0.025(2) Uani 1 1 d . U . . .
C17 C 0.8563(7) 0.3656(4) 0.2338(4) 0.025(2) Uani 1 1 d . U . . .
C18 C 0.9351(7) 0.3916(4) 0.2192(4) 0.028(2) Uani 1 1 d . U . . .
H18 H 0.9889 0.3668 0.2100 0.033 Uiso 1 1 calc R . . . .
C19 C 0.9402(8) 0.4513(5) 0.2171(5) 0.037(3) Uani 1 1 d . U . . .
H19 H 0.9966 0.4672 0.2077 0.045 Uiso 1 1 calc R . . . .
C20 C 0.8625(8) 0.4884(5) 0.2288(5) 0.034(3) Uani 1 1 d . U . . .
H20 H 0.8648 0.5304 0.2268 0.041 Uiso 1 1 calc R . . . .
C21 C 0.7835(7) 0.4648(4) 0.2431(5) 0.032(3) Uani 1 1 d . U . . .
H21 H 0.7306 0.4908 0.2513 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7759(7) 0.4036(4) 0.2464(4) 0.027(2) Uani 1 1 d . U . . .
C23 C 0.6216(7) 0.4200(4) 0.2466(4) 0.024(2) Uani 1 1 d . U . . .
H23 H 0.6337 0.4605 0.2228 0.029 Uiso 1 1 calc R . . . .
C24 C 0.5322(7) 0.4082(5) 0.2634(5) 0.031(2) Uani 1 1 d . U . . .
C25 C 0.4671(8) 0.4532(5) 0.2351(5) 0.042(3) Uani 1 1 d . U . . .
H25 H 0.4857 0.4910 0.2084 0.050 Uiso 1 1 calc R . . . .
C26 C 0.3797(8) 0.4429(5) 0.2459(5) 0.048(3) Uani 1 1 d . U . . .
H26 H 0.3385 0.4730 0.2260 0.057 Uiso 1 1 calc R . . . .
C27 C 0.3492(8) 0.3880(5) 0.2861(5) 0.037(3) Uani 1 1 d . U . . .
H27 H 0.2881 0.3812 0.2933 0.045 Uiso 1 1 calc R . . . .
C28 C 0.4104(7) 0.3440(5) 0.3151(5) 0.030(2) Uani 1 1 d . U . . .
C29 C 0.5001(7) 0.3544(4) 0.3048(5) 0.025(2) Uani 1 1 d . U . . .
C30 C 0.2958(8) 0.2762(6) 0.3694(5) 0.049(3) Uani 1 1 d . U . . .
H30A H 0.2638 0.3017 0.3939 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.2923 0.2322 0.3904 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.2685 0.2864 0.3354 0.073 Uiso 1 1 calc GR . . . .
C31 C 0.9730(7) 0.0949(4) 0.1689(4) 0.024(2) Uani 1 1 d . U . . .
C32 C 0.9645(7) 0.0325(5) 0.1641(5) 0.030(2) Uani 1 1 d . U . . .
C33 C 0.8828(8) 0.0114(5) 0.1829(5) 0.034(3) Uani 1 1 d . U . . .
H33 H 0.8362 0.0352 0.2011 0.041 Uiso 1 1 calc R . . . .
C34 C 0.8630(8) -0.0446(5) 0.1768(5) 0.041(3) Uani 1 1 d . U . . .
H34 H 0.8062 -0.0597 0.1926 0.050 Uiso 1 1 calc R . . . .
C35 C 0.9300(8) -0.0756(5) 0.1470(5) 0.037(3) Uani 1 1 d . U . . .
H35 H 0.9183 -0.1111 0.1388 0.045 Uiso 1 1 calc R . . . .
C36 C 1.0137(8) -0.0560(4) 0.1292(5) 0.029(2) Uani 1 1 d . U . . .
H36 H 1.0593 -0.0788 0.1093 0.035 Uiso 1 1 calc R . . . .
C37 C 1.0341(7) -0.0042(4) 0.1390(4) 0.023(2) Uani 1 1 d . U . . .
C38 C 1.1881(7) -0.0320(4) 0.1292(4) 0.024(2) Uani 1 1 d . U . . .
H38 H 1.1721 -0.0728 0.1485 0.029 Uiso 1 1 calc R . . . .
C39 C 1.2800(7) -0.0254(5) 0.1115(4) 0.028(2) Uani 1 1 d . U . . .
C40 C 1.3418(8) -0.0741(5) 0.1325(5) 0.036(3) Uani 1 1 d . U . . .
H40 H 1.3209 -0.1120 0.1573 0.043 Uiso 1 1 calc R . . . .
C41 C 1.4304(8) -0.0695(5) 0.1190(5) 0.042(3) Uani 1 1 d . U . . .
H41 H 1.4699 -0.1041 0.1349 0.051 Uiso 1 1 calc R . . . .
C42 C 1.4651(8) -0.0168(5) 0.0834(5) 0.036(3) Uani 1 1 d . U . . .
H42 H 1.5275 -0.0136 0.0764 0.043 Uiso 1 1 calc R . . . .
C43 C 1.4076(7) 0.0320(5) 0.0574(4) 0.029(2) Uani 1 1 d . U . . .
C44 C 1.3142(7) 0.0285(5) 0.0708(4) 0.028(2) Uani 1 1 d . U . . .
C45 C 1.5226(8) 0.1007(5) 0.0130(5) 0.042(3) Uani 1 1 d . U . . .
H45A H 1.5355 0.0997 0.0499 0.064 Uiso 1 1 calc GR . . . .
H45B H 1.5304 0.1420 -0.0141 0.064 Uiso 1 1 calc GR . . . .
H45C H 1.5637 0.0695 -0.0017 0.064 Uiso 1 1 calc GR . . . .
C46 C 1.2574(8) 0.2581(5) 0.0126(5) 0.034(2) Uani 1 1 d . U . . .
C47 C 1.3448(8) 0.2789(5) -0.0210(5) 0.037(3) Uani 1 1 d . U . . .
C48 C 1.3763(9) 0.3250(5) -0.0085(6) 0.053(3) Uani 1 1 d . U . . .
H48 H 1.3417 0.3424 0.0202 0.064 Uiso 1 1 calc R . . . .
C49 C 1.4568(10) 0.3459(6) -0.0367(6) 0.062(4) Uani 1 1 d . U . . .
H49 H 1.4781 0.3767 -0.0262 0.075 Uiso 1 1 calc R . . . .
C50 C 1.5091(10) 0.3230(6) -0.0808(6) 0.062(4) Uani 1 1 d . U . . .
H50 H 1.5650 0.3376 -0.1007 0.074 Uiso 1 1 calc R . . . .
C51 C 1.4752(8) 0.2793(5) -0.0931(5) 0.045(3) Uani 1 1 d . U . . .
H51 H 1.5083 0.2631 -0.1229 0.054 Uiso 1 1 calc R . . . .
C52 C 1.3942(8) 0.2568(5) -0.0643(5) 0.034(2) Uani 1 1 d . U . . .
C53 C 1.3751(8) 0.2130(5) -0.1343(5) 0.038(3) Uani 1 1 d . U . . .
H53 H 1.3930 0.2512 -0.1605 0.045 Uiso 1 1 calc R . . . .
C54 C 1.3637(8) 0.1670(5) -0.1581(5) 0.042(3) Uani 1 1 d . U . . .
C55 C 1.3807(8) 0.1804(6) -0.2176(5) 0.048(3) Uani 1 1 d . U . . .
H55 H 1.3895 0.2216 -0.2410 0.058 Uiso 1 1 calc R . . . .
C56 C 1.3848(9) 0.1347(6) -0.2419(6) 0.053(3) Uani 1 1 d . U . . .
H56 H 1.3981 0.1448 -0.2824 0.064 Uiso 1 1 calc R . . . .
C57 C 1.3710(8) 0.0753(6) -0.2114(5) 0.044(3) Uani 1 1 d . U . . .
H57 H 1.3757 0.0446 -0.2303 0.052 Uiso 1 1 calc R . . . .
C58 C 1.3500(8) 0.0599(6) -0.1525(5) 0.043(3) Uani 1 1 d . U . . .
C59 C 1.3437(7) 0.1047(5) -0.1236(5) 0.035(2) Uani 1 1 d . U . . .
C60 C 1.3530(10) -0.0463(5) -0.1419(5) 0.060(4) Uani 1 1 d . U . . .
H60A H 1.3134 -0.0380 -0.1697 0.090 Uiso 1 1 calc GR . . . .
H60B H 1.3420 -0.0860 -0.1127 0.090 Uiso 1 1 calc GR . . . .
H60C H 1.4154 -0.0483 -0.1614 0.090 Uiso 1 1 calc GR . . . .
C61 C 0.9213(7) -0.0963(4) 0.3625(5) 0.025(2) Uani 1 1 d . U . . .
C62 C 0.8942(7) -0.1613(4) 0.3844(5) 0.028(2) Uani 1 1 d . U . . .
C63 C 0.8498(7) -0.1778(5) 0.4401(5) 0.031(2) Uani 1 1 d . U . . .
H63 H 0.8406 -0.1487 0.4612 0.038 Uiso 1 1 calc R . . . .
C64 C 0.8177(7) -0.2355(5) 0.4665(5) 0.035(3) Uani 1 1 d . U . . .
H64 H 0.7873 -0.2459 0.5050 0.041 Uiso 1 1 calc R . . . .
C65 C 0.8315(7) -0.2777(5) 0.4348(5) 0.036(3) Uani 1 1 d . U . . .
H65 H 0.8095 -0.3172 0.4515 0.043 Uiso 1 1 calc R . . . .
C66 C 0.8771(7) -0.2619(5) 0.3794(5) 0.035(3) Uani 1 1 d . U . . .
H66 H 0.8875 -0.2913 0.3585 0.042 Uiso 1 1 calc R . . . .
C67 C 0.9083(7) -0.2037(4) 0.3532(5) 0.028(2) Uani 1 1 d . U . . .
C68 C 0.9479(8) -0.2202(4) 0.2619(5) 0.032(2) Uani 1 1 d . U . . .
H68 H 0.8960 -0.2416 0.2731 0.039 Uiso 1 1 calc R . . . .
C69 C 1.0044(8) -0.2240(5) 0.2092(5) 0.037(2) Uani 1 1 d . U . . .
C70 C 0.9781(9) -0.2595(5) 0.1797(5) 0.045(3) Uani 1 1 d . U . . .
H70 H 0.9227 -0.2769 0.1933 0.054 Uiso 1 1 calc R . . . .
C71 C 1.0325(9) -0.2688(5) 0.1317(5) 0.048(3) Uani 1 1 d . U . . .
H71 H 1.0141 -0.2918 0.1113 0.058 Uiso 1 1 calc R . . . .
C72 C 1.1134(10) -0.2451(5) 0.1127(6) 0.051(3) Uani 1 1 d . U . . .
H72 H 1.1511 -0.2533 0.0798 0.061 Uiso 1 1 calc R . . . .
C73 C 1.1419(9) -0.2099(5) 0.1397(5) 0.041(3) Uani 1 1 d . U . . .
C74 C 1.0871(8) -0.1996(4) 0.1904(5) 0.033(2) Uani 1 1 d . U . . .
C75 C 1.2802(10) -0.1901(7) 0.0732(6) 0.079(5) Uani 1 1 d . U . . .
H75A H 1.2499 -0.1736 0.0402 0.119 Uiso 1 1 calc GR . . . .
H75B H 1.3006 -0.2341 0.0782 0.119 Uiso 1 1 calc GR . . . .
H75C H 1.3317 -0.1671 0.0668 0.119 Uiso 1 1 calc GR . . . .
C76 C 1.1175(7) 0.1343(4) 0.2576(5) 0.028(2) Uani 1 1 d . U . . .
C77 C 1.2010(7) 0.1351(4) 0.2158(4) 0.025(2) Uani 1 1 d . U . . .
C78 C 1.2253(8) 0.1930(5) 0.1833(5) 0.032(3) Uani 1 1 d . U . . .
H78 H 1.1864 0.2285 0.1882 0.039 Uiso 1 1 calc R . . . .
C79 C 1.3037(8) 0.2015(5) 0.1438(5) 0.035(3) Uani 1 1 d . U . . .
H79 H 1.3198 0.2422 0.1235 0.042 Uiso 1 1 calc R . . . .
C80 C 1.3584(8) 0.1500(5) 0.1343(5) 0.042(3) Uani 1 1 d . U . . .
H80 H 1.4112 0.1550 0.1060 0.050 Uiso 1 1 calc R . . . .
C81 C 1.3362(8) 0.0915(5) 0.1658(5) 0.034(3) Uani 1 1 d . U . . .
H81 H 1.3742 0.0562 0.1594 0.041 Uiso 1 1 calc R . . . .
C82 C 1.2591(7) 0.0834(5) 0.2068(5) 0.029(2) Uani 1 1 d . U . . .
C83 C 1.3061(8) -0.0204(5) 0.2517(5) 0.036(3) Uani 1 1 d . U . . .
H83 H 1.3637 -0.0064 0.2427 0.043 Uiso 1 1 calc R . . . .
C84 C 1.3008(7) -0.0868(5) 0.2770(5) 0.031(2) Uani 1 1 d . U . . .
C85 C 1.3840(8) -0.1218(5) 0.2914(5) 0.042(3) Uani 1 1 d . U . . .
H85 H 1.4361 -0.1015 0.2844 0.051 Uiso 1 1 calc R . . . .
C86 C 1.3859(9) -0.1857(5) 0.3157(6) 0.051(3) Uani 1 1 d . U . . .
H86 H 1.4404 -0.2100 0.3236 0.061 Uiso 1 1 calc R . . . .
C87 C 1.3085(8) -0.2133(5) 0.3282(6) 0.049(3) Uani 1 1 d . U . . .
H87 H 1.3101 -0.2567 0.3466 0.058 Uiso 1 1 calc R . . . .
C88 C 1.2293(7) -0.1812(4) 0.3154(5) 0.029(2) Uani 1 1 d . U . . .
C89 C 1.2247(7) -0.1157(4) 0.2868(4) 0.026(2) Uani 1 1 d . U . . .
C90 C 1.1509(9) -0.2696(5) 0.3370(6) 0.056(4) Uani 1 1 d . U . . .
H90A H 1.1874 -0.2801 0.3034 0.084 Uiso 1 1 calc GR . . . .
H90B H 1.0899 -0.2802 0.3422 0.084 Uiso 1 1 calc GR . . . .
H90C H 1.1768 -0.2930 0.3709 0.084 Uiso 1 1 calc GR . . . .
C91 C 1.0558(7) 0.4362(4) 0.3181(5) 0.025(2) Uani 1 1 d . U . . .
C92 C 1.0839(7) 0.5013(4) 0.2966(5) 0.025(2) Uani 1 1 d . U . . .
C93 C 1.1435(8) 0.5151(5) 0.2454(5) 0.035(3) Uani 1 1 d . U . . .
H93 H 1.1671 0.4830 0.2282 0.042 Uiso 1 1 calc R . . . .
C94 C 1.1700(9) 0.5743(5) 0.2181(6) 0.051(3) Uani 1 1 d . U . . .
H94 H 1.2115 0.5833 0.1831 0.062 Uiso 1 1 calc R . . . .
C95 C 1.1326(9) 0.6191(5) 0.2447(6) 0.049(3) Uani 1 1 d . U . . .
H95 H 1.1466 0.6606 0.2265 0.059 Uiso 1 1 calc R . . . .
C96 C 1.0770(8) 0.6064(5) 0.2953(5) 0.039(3) Uani 1 1 d . U . . .
H96 H 1.0534 0.6390 0.3120 0.046 Uiso 1 1 calc R . . . .
C97 C 1.0533(7) 0.5476(4) 0.3236(5) 0.029(2) Uani 1 1 d . U . . .
C98 C 1.0023(7) 0.5638(4) 0.4116(5) 0.027(2) Uani 1 1 d . U . . .
H98 H 1.0535 0.5858 0.4010 0.032 Uiso 1 1 calc R . . . .
C99 C 0.9476(8) 0.5663(5) 0.4632(5) 0.035(2) Uani 1 1 d . U . . .
C100 C 0.9691(9) 0.6049(5) 0.4935(5) 0.043(3) Uani 1 1 d . U . . .
H100 H 1.0205 0.6270 0.4781 0.052 Uiso 1 1 calc R . . . .
C101 C 0.9176(9) 0.6104(5) 0.5436(6) 0.048(3) Uani 1 1 d . U . . .
H101 H 0.9336 0.6358 0.5626 0.058 Uiso 1 1 calc R . . . .
C102 C 0.8434(9) 0.5798(5) 0.5666(6) 0.049(3) Uani 1 1 d . U . . .
H102 H 0.8077 0.5854 0.6010 0.058 Uiso 1 1 calc R . . . .
C103 C 0.8182(8) 0.5408(5) 0.5416(5) 0.038(2) Uani 1 1 d . U . . .
C104 C 0.8700(7) 0.5344(5) 0.4881(5) 0.031(2) Uani 1 1 d . U . . .
C105 C 0.6943(8) 0.5104(6) 0.6160(5) 0.055(4) Uani 1 1 d . U . . .
H10C H 0.6737 0.5543 0.6120 0.083 Uiso 1 1 calc GR . . . .
H10D H 0.7294 0.4941 0.6467 0.083 Uiso 1 1 calc GR . . . .
H10E H 0.6425 0.4869 0.6253 0.083 Uiso 1 1 calc GR . . . .
C106 C 0.8396(7) 0.2149(4) 0.3953(5) 0.027(2) Uani 1 1 d . U . . .
C107 C 0.7630(6) 0.2080(4) 0.4432(4) 0.021(2) Uani 1 1 d . U . . .
C108 C 0.7460(7) 0.1485(4) 0.4753(5) 0.031(2) Uani 1 1 d . U . . .
H108 H 0.7797 0.1142 0.4642 0.037 Uiso 1 1 calc R . . . .
C109 C 0.6809(8) 0.1385(5) 0.5230(5) 0.038(3) Uani 1 1 d . U . . .
H109 H 0.6721 0.0971 0.5456 0.046 Uiso 1 1 calc R . . . .
C110 C 0.6289(7) 0.1858(4) 0.5388(5) 0.027(2) Uani 1 1 d . U . . .
H110 H 0.5841 0.1776 0.5723 0.033 Uiso 1 1 calc R . . . .
C111 C 0.6411(7) 0.2464(5) 0.5061(5) 0.028(2) Uani 1 1 d . U . . .
H111 H 0.6034 0.2799 0.5165 0.033 Uiso 1 1 calc R . . . .
C112 C 0.7078(6) 0.2582(4) 0.4584(4) 0.021(2) Uani 1 1 d . U . . .
C113 C 0.6506(7) 0.3609(4) 0.4186(4) 0.025(2) Uani 1 1 d . U . . .
H113 H 0.5935 0.3459 0.4317 0.030 Uiso 1 1 calc R . . . .
C114 C 0.6542(7) 0.4271(4) 0.3916(4) 0.022(2) Uani 1 1 d . U . . .
C115 C 0.5741(7) 0.4601(4) 0.3731(4) 0.026(2) Uani 1 1 d . U . . .
H115 H 0.5222 0.4393 0.3805 0.031 Uiso 1 1 calc R . . . .
C116 C 0.5730(7) 0.5227(5) 0.3441(5) 0.029(2) Uani 1 1 d . U . . .
H116 H 0.5205 0.5451 0.3308 0.034 Uiso 1 1 calc R . . . .
C117 C 0.6484(7) 0.5526(5) 0.3345(5) 0.030(2) Uani 1 1 d . U . . .
H117 H 0.6462 0.5957 0.3147 0.036 Uiso 1 1 calc R . . . .
C118 C 0.7275(7) 0.5221(4) 0.3527(5) 0.028(2) Uani 1 1 d . U . . .
C119 C 0.7295(7) 0.4571(4) 0.3834(4) 0.0214(19) Uani 1 1 d . U . . .
C120 C 0.8107(8) 0.6092(4) 0.3106(6) 0.046(3) Uani 1 1 d . U . . .
H12A H 0.7975 0.6151 0.2727 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.8713 0.6197 0.3066 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.7676 0.6364 0.3295 0.069 Uiso 1 1 calc GR . . . .
C123 C 1.1176(8) -0.0890(5) 0.4145(5) 0.043(3) Uani 1 1 d D U . . .
H12D H 1.0848 -0.1154 0.4036 0.064 Uiso 1 1 calc GR . . . .
H12E H 1.0881 -0.0844 0.4520 0.064 Uiso 1 1 calc GR . . . .
H12F H 1.1791 -0.1082 0.4164 0.064 Uiso 1 1 calc GR . . . .
C124 C 0.8957(8) 0.2439(5) 0.5231(5) 0.042(3) Uani 1 1 d D U . . .
H12G H 0.9257 0.2167 0.4998 0.064 Uiso 1 1 calc GR . . . .
H12H H 0.8377 0.2296 0.5438 0.064 Uiso 1 1 calc GR . . . .
H12I H 0.9328 0.2429 0.5505 0.064 Uiso 1 1 calc GR . . . .
C125 C 0.5800(14) 0.3609(8) 0.6020(9) 0.118(7) Uiso 1 1 d . U . . .
H12J H 0.6005 0.3584 0.5629 0.178 Uiso 1 1 calc GR . . . .
H12K H 0.5331 0.3956 0.6022 0.178 Uiso 1 1 calc GR . . . .
H12L H 0.5561 0.3221 0.6264 0.178 Uiso 1 1 calc GR . . . .
C126 C 0.7022(12) -0.0573(6) 0.3408(7) 0.087(5) Uani 1 1 d . U . . .
H12M H 0.7254 -0.0566 0.3738 0.130 Uiso 1 1 calc GR . . . .
H12N H 0.7344 -0.0918 0.3267 0.130 Uiso 1 1 calc GR . . . .
H12O H 0.6383 -0.0629 0.3521 0.130 Uiso 1 1 calc GR . . . .
C127 C 0.358(2) 0.6385(12) 0.2421(13) 0.207(13) Uiso 1 1 d . U . . .
H12P H 0.3356 0.6783 0.2175 0.311 Uiso 1 1 calc GR . . . .
H12Q H 0.3071 0.6165 0.2665 0.311 Uiso 1 1 calc GR . . . .
H12R H 0.3939 0.6133 0.2184 0.311 Uiso 1 1 calc GR . . . .
N1 N 0.5914(5) 0.1883(4) 0.3789(4) 0.0246(18) Uani 1 1 d . U . . .
N2 N 0.4445(5) 0.1815(4) 0.4676(4) 0.0250(18) Uani 1 1 d . U . . .
N3 N 0.7969(6) 0.2666(3) 0.2631(4) 0.0237(18) Uani 1 1 d . U . . .
N4 N 0.6893(6) 0.3806(3) 0.2606(4) 0.0247(18) Uani 1 1 d . U . . .
N5 N 1.0377(6) 0.1270(4) 0.1378(4) 0.030(2) Uani 1 1 d . U . . .
N6 N 1.1217(6) 0.0129(4) 0.1218(4) 0.0269(17) Uani 1 1 d . U . . .
N7 N 1.2428(6) 0.2014(4) 0.0195(4) 0.035(2) Uani 1 1 d . U . . .
N8 N 1.3638(6) 0.2087(4) -0.0808(4) 0.0327(19) Uani 1 1 d . U . . .
N9 N 0.9725(6) -0.0800(3) 0.3134(4) 0.0269(18) Uani 1 1 d . U . . .
N10 N 0.9592(6) -0.1909(4) 0.2963(4) 0.0322(19) Uani 1 1 d . U . . .
N11 N 1.0774(6) 0.0845(3) 0.2802(4) 0.0249(18) Uani 1 1 d . U . . .
N12 N 1.2389(6) 0.0215(4) 0.2404(4) 0.0284(18) Uani 1 1 d . U . . .
N13 N 0.9791(6) 0.4284(4) 0.3512(4) 0.029(2) Uani 1 1 d . U . . .
N14 N 0.9936(6) 0.5359(3) 0.3757(4) 0.0274(17) Uani 1 1 d . U . . .
N15 N 0.8832(5) 0.2642(3) 0.3776(3) 0.0197(17) Uani 1 1 d . U . . .
N16 N 0.7205(5) 0.3211(3) 0.4259(4) 0.0215(17) Uani 1 1 d . U . . .
N18 N 0.6167(10) 0.6180(8) 0.2026(8) 0.156(7) Uiso 1 1 d D U . . .
O1 O 0.6712(4) 0.2094(3) 0.3458(3) 0.0247(15) Uani 1 1 d . U . . .
O2 O 0.6616(5) 0.0946(3) 0.3738(3) 0.0333(18) Uani 1 1 d . U . . .
O3 O 0.4541(5) 0.3106(3) 0.4432(3) 0.0275(16) Uani 1 1 d . U . . .
O4 O 0.4230(5) 0.4066(3) 0.4829(3) 0.039(2) Uani 1 1 d . U . . .
O5 O 0.8143(5) 0.2050(3) 0.2584(3) 0.0309(17) Uani 1 1 d . U . . .
O6 O 0.9290(5) 0.2789(3) 0.2020(3) 0.0294(17) Uani 1 1 d . U . . .
O7 O 0.5540(4) 0.3121(3) 0.3359(3) 0.0237(14) Uani 1 1 d . U . . .
O8 O 0.3871(5) 0.2884(3) 0.3526(3) 0.0302(16) Uani 1 1 d . U . . .
O9 O 1.0292(5) 0.1869(3) 0.1463(3) 0.0319(16) Uani 1 1 d . U . . .
O10 O 0.9113(5) 0.1155(3) 0.2045(3) 0.0287(16) Uani 1 1 d . U . . .
O11 O 1.2598(5) 0.0778(3) 0.0470(3) 0.0293(15) Uani 1 1 d . U . . .
O12 O 1.4319(5) 0.0874(3) 0.0205(3) 0.0329(16) Uani 1 1 d . U . . .
O13 O 1.1618(5) 0.1852(3) 0.0536(3) 0.0347(17) Uani 1 1 d . U . . .
O14 O 1.2027(6) 0.2935(3) 0.0391(4) 0.049(2) Uani 1 1 d . U . . .
O15 O 1.3233(5) 0.0885(3) -0.0676(3) 0.0352(18) Uani 1 1 d . U . . .
O16 O 1.3358(5) 0.0018(3) -0.1156(3) 0.044(2) Uani 1 1 d . U . . .
O17 O 0.9911(4) -0.0171(3) 0.2977(3) 0.0248(14) Uani 1 1 d . U . . .
O18 O 0.8921(5) -0.0596(3) 0.3934(3) 0.0369(19) Uani 1 1 d . U . . .
O19 O 1.1164(5) -0.1643(3) 0.2137(3) 0.0328(17) Uani 1 1 d . U . . .
O20 O 1.2196(6) -0.1832(4) 0.1233(4) 0.051(2) Uani 1 1 d . U . . .
O21 O 0.9987(5) 0.0924(3) 0.3199(3) 0.0284(16) Uani 1 1 d . U . . .
O22 O 1.0844(5) 0.1844(3) 0.2716(3) 0.0312(18) Uani 1 1 d . U . . .
O23 O 1.1497(4) -0.0849(3) 0.2715(3) 0.0241(15) Uani 1 1 d . U . . .
O24 O 1.1486(5) -0.2044(3) 0.3289(3) 0.0341(17) Uani 1 1 d . U . . .
O25 O 0.9611(4) 0.3662(3) 0.3645(3) 0.0277(16) Uani 1 1 d . U . . .
O26 O 1.1087(5) 0.3921(3) 0.3012(3) 0.0301(17) Uani 1 1 d . U . . .
O27 O 0.8451(5) 0.4957(3) 0.4657(3) 0.0343(17) Uani 1 1 d . U . . .
O28 O 0.7484(5) 0.5044(4) 0.5638(3) 0.048(2) Uani 1 1 d . U . . .
O29 O 0.9608(4) 0.2595(3) 0.3348(3) 0.0208(14) Uani 1 1 d . U . . .
O30 O 0.8670(5) 0.1670(3) 0.3754(3) 0.0354(19) Uani 1 1 d . U . . .
O31 O 0.8046(4) 0.4276(3) 0.4007(3) 0.0239(14) Uani 1 1 d . U . . .
O32 O 0.8042(5) 0.5474(3) 0.3433(3) 0.0340(17) Uani 1 1 d . U . . .
O34 O 0.8217(4) 0.0713(3) 0.3073(3) 0.0247(17) Uani 1 1 d . U . . .
H34A H 0.8549 0.0818 0.2729 0.037 Uiso 1 1 d GR . . . .
H34B H 0.7867 0.0438 0.3087 0.037 Uiso 1 1 d GR . . . .
O35 O 0.6185(6) 0.2797(4) 0.2221(4) 0.054(2) Uani 1 1 d . U . . .
H35A H 0.6244 0.2379 0.2220 0.082 Uiso 1 1 d GR . . . .
H35B H 0.6496 0.3011 0.1869 0.082 Uiso 1 1 d GR . . . .
O36 O 0.9948(6) 0.2837(4) 0.0336(4) 0.074(3) Uani 1 1 d . U . . .
H36A H 0.9912 0.2573 0.0100 0.112 Uiso 1 1 d GR . . . .
H36B H 1.0026 0.3251 0.0054 0.112 Uiso 1 1 d GR . . . .
O37 O 1.0681(6) 0.3126(3) 0.1264(4) 0.065(3) Uani 1 1 d . U . . .
H37A H 1.1131 0.3214 0.1428 0.098 Uiso 1 1 d GR . . . .
H37B H 1.0195 0.3034 0.1572 0.098 Uiso 1 1 d GR . . . .
O39 O 0.9081(5) 0.0375(3) 0.4325(3) 0.044(2) Uani 1 1 d . U . . .
H39A H 0.9526 0.0547 0.4399 0.065 Uiso 1 1 d GR . . . .
H39B H 0.8961 0.0029 0.4634 0.065 Uiso 1 1 d GR . . . .
O40 O 1.1189(5) -0.0280(3) 0.3721(3) 0.0421(19) Uani 1 1 d D U . . .
O41 O 1.1439(5) 0.2805(3) 0.2797(3) 0.038(2) Uani 1 1 d . U . . .
H41A H 1.1703 0.3089 0.2490 0.056 Uiso 1 1 d GR . . . .
H41B H 1.1238 0.2537 0.2668 0.056 Uiso 1 1 d GR . . . .
O42 O 1.0923(5) 0.2593(4) 0.4097(3) 0.046(2) Uani 1 1 d . U . . .
H42A H 1.1084 0.2178 0.4108 0.068 Uiso 1 1 d GR . . . .
H42B H 1.0469 0.2593 0.4412 0.068 Uiso 1 1 d GR . . . .
O43 O 0.8824(5) 0.3061(3) 0.4870(3) 0.0384(19) Uani 1 1 d D U . . .
O44 O 0.6486(10) 0.3700(7) 0.6219(6) 0.135(5) Uiso 1 1 d . U . . .
H44 H 0.6392 0.3563 0.6577 0.202 Uiso 1 1 calc GR . . . .
O45 O 0.7136(6) -0.0035(4) 0.2992(4) 0.052(2) Uani 1 1 d . U . . .
H45 H 0.6639 0.0133 0.2905 0.077 Uiso 1 1 calc GR . . . .
O46 O 0.4088(16) 0.6485(8) 0.2752(10) 0.197(8) Uiso 1 1 d . U . . .
H46 H 0.4135 0.6867 0.2664 0.296 Uiso 1 1 calc GR . . . .
O50 O 0.5805(8) 0.6574(5) 0.2292(5) 0.114(4) Uiso 1 1 d D U . . .
O51 O 0.6960(10) 0.6183(8) 0.1779(8) 0.215(8) Uiso 1 1 d D U . . .
O52 O 0.5687(9) 0.5831(6) 0.1975(6) 0.134(5) Uiso 1 1 d D U . . .
Cu1 Cu 0.91854(9) 0.19859(5) 0.19973(6) 0.0273(3) Uani 1 1 d . U . . .
Cu2 Cu 0.74791(9) 0.14543(5) 0.32143(6) 0.0288(3) Uani 1 1 d . U . . .
Cu3 Cu 0.50259(8) 0.24811(5) 0.40589(5) 0.0234(3) Uani 1 1 d . U . . .
Cu4 Cu 0.67480(8) 0.29301(5) 0.29709(5) 0.0232(3) Uani 1 1 d . U . . .
Cu5 Cu 1.10401(10) 0.24748(6) 0.08821(6) 0.0387(4) Uani 1 1 d . U . . .
Cu6 Cu 1.14171(9) 0.09989(5) 0.08687(6) 0.0266(3) Uani 1 1 d D U . . .
Cu7 Cu 1.30655(9) 0.14292(6) -0.02129(6) 0.0304(4) Uani 1 1 d . U . . .
Cu8 Cu 0.97863(8) 0.17634(5) 0.32652(6) 0.0244(3) Uani 1 1 d . U . . .
Cu9 Cu 0.94376(9) 0.01663(5) 0.36029(6) 0.0301(4) Uani 1 1 d . U . . .
Cu10 Cu 1.05069(9) -0.13314(5) 0.27336(6) 0.0273(3) Uani 1 1 d . U . . .
Cu11 Cu 1.11605(9) -0.00020(5) 0.27501(6) 0.0261(3) Uani 1 1 d D U . . .
Cu12 Cu 1.04769(8) 0.31870(5) 0.32495(6) 0.0239(3) Uani 1 1 d . U . . .
Cu13 Cu 0.90339(8) 0.47674(5) 0.39689(6) 0.0269(3) Uani 1 1 d . U . . .
Cu14 Cu 0.84343(8) 0.34259(5) 0.39770(6) 0.0217(3) Uani 1 1 d D U . . .
N17 N 1.0930(8) 0.1030(5) 0.4447(5) 0.057(3) Uani 1 1 d D U . . .
O47A O 1.1557(11) 0.1406(8) 0.4262(10) 0.088(4) Uani 0.69(2) 1 d D U P A 1
O48A O 1.1094(13) 0.0451(6) 0.4666(8) 0.073(5) Uani 0.69(2) 1 d D U P A 1
O49A O 1.0175(9) 0.1292(7) 0.4358(6) 0.050(4) Uani 0.69(2) 1 d D U P A 1
O49B O 1.060(3) 0.1535(18) 0.409(2) 0.117(13) Uani 0.31(2) 1 d . U P A 2
O47B O 1.169(3) 0.1131(19) 0.452(2) 0.088(4) Uani 0.31(2) 1 d . U P A 2
O48B O 1.053(3) 0.0486(14) 0.4712(14) 0.053(8) Uani 0.31(2) 1 d . U P A 2
O65 O 1.1860(6) 0.0017(4) -0.0151(4) 0.065(3) Uani 1 1 d . U . . .
O64 O 0.7920(7) 0.3826(4) 0.5443(5) 0.083(3) Uiso 1 1 d . U . . .
N20A N 0.8192(15) 0.1910(10) 0.1021(9) 0.081(8) Uiso 0.5 1 d D U P B 1
O60A O 0.817(2) 0.2308(13) 0.1280(12) 0.121(6) Uiso 0.5 1 d D U P B 1
O61A O 0.8655(16) 0.1980(11) 0.0537(9) 0.121(6) Uiso 0.5 1 d D U P B 1
O62A O 0.7554(15) 0.1598(10) 0.1149(10) 0.121(6) Uiso 0.5 1 d D U P B 1
O101 O 0.8487(13) 0.2408(8) 0.1169(8) 0.046(4) Uani 0.5 1 d . U P C 2
H10A H 0.8891 0.2648 0.0780 0.069 Uiso 0.5 1 d GR . P C 2
H10B H 0.7927 0.2756 0.1192 0.069 Uiso 0.5 1 d GR . P C 2
O203 O 0.7109(17) 0.3387(10) 0.1223(11) 0.109(8) Uiso 0.5 1 d . U P D 2
O60C O 1.073(2) 0.0974(11) 0.0113(10) 0.072(2) Uani 0.5 1 d D U P E 1
C201 C 1.057(2) 0.1427(12) -0.0421(10) 0.078(9) Uani 0.5 1 d D U P E 1
H20A H 1.0280 0.1241 -0.0627 0.117 Uiso 0.5 1 calc R . P E 1
H20B H 1.1143 0.1561 -0.0654 0.117 Uiso 0.5 1 calc R . P E 1
H20C H 1.0185 0.1787 -0.0341 0.117 Uiso 0.5 1 calc R . P E 1
O60B O 1.076(2) 0.0968(9) 0.0091(8) 0.072(2) Uani 0.5 1 d D U P E 2
O62B O 1.1451(11) 0.1786(8) -0.0705(8) 0.072(2) Uani 0.5 1 d D U P E 2
O61B O 1.0229(12) 0.1918(8) -0.0149(7) 0.072(2) Uani 0.5 1 d D U P E 2
N20B N 1.0851(14) 0.1507(8) -0.0282(9) 0.069(4) Uani 0.5 1 d D U P E 2
O66 O 0.6645(8) 0.1491(5) 0.2334(6) 0.122(5) Uiso 1 1 d D U . . .
O200 O 1.2563(10) 0.0264(6) 0.3785(7) 0.041(4) Uiso 0.5 1 d . U P . .
O201 O 1.2577(14) 0.3464(9) 0.1868(9) 0.084(7) Uiso 0.5 1 d . U P . .
O202 O 1.1702(12) 0.4153(8) -0.0221(7) 0.062(5) Uiso 0.5 1 d D U P . .
O206 O 0.6910(13) 0.5314(8) 0.1068(8) 0.073(6) Uiso 0.5 1 d . U P . .
O204 O 0.8863(15) 0.0868(9) 0.0297(9) 0.085(7) Uiso 0.5 1 d . U P . .
O207 O 1.0737(18) 0.4318(12) 0.0716(9) 0.142(11) Uiso 0.5 1 d D U P . .
O208 O 1.050(2) 0.3784(13) -0.0678(13) 0.145(11) Uiso 0.5 1 d . U P . .
N19B N 0.5837(16) 0.2487(10) 0.0647(11) 0.076(8) Uiso 0.5 1 d D U P . .
O55B O 0.5240(17) 0.2375(11) 0.1072(11) 0.129(10) Uiso 0.5 1 d D U P . .
O54B O 0.6351(19) 0.2149(12) 0.0434(12) 0.149(11) Uiso 0.5 1 d D U P . .
O53B O 0.615(2) 0.3011(11) 0.0516(14) 0.167(12) Uiso 0.5 1 d D U P . .
N19A N 0.4947(12) 0.0262(8) 0.2925(8) 0.048(6) Uiso 0.5 1 d D U P . .
O53A O 0.5613(9) 0.0593(6) 0.2744(6) 0.039(4) Uiso 0.5 1 d D U P . .
O54A O 0.4909(11) -0.0249(7) 0.3221(7) 0.057(5) Uiso 0.5 1 d D U P . .
O55A O 0.4181(15) 0.0619(11) 0.2926(12) 0.142(11) Uiso 0.5 1 d D U P . .
H40A H 1.149(6) -0.007(2) 0.3843(15) 0.213 Uiso 1 1 d DR . . . .
H43 H 0.869(7) 0.3302(15) 0.5093(16) 0.213 Uiso 1 1 d DR . . . .
H60D H 1.079(9) 0.0607(12) 0.006(3) 0.213 Uiso 0.5 1 d DR . P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.470(14) . ?
C1 N1 1.291(12) . ?
C1 O2 1.307(11) . ?
C2 C3 1.429(13) . ?
C2 C7 1.390(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(14) . ?
C7 N2 1.424(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.434(13) . ?
C8 N2 1.285(12) . ?
C9 C10 1.388(14) . ?
C9 C14 1.417(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.404(15) . ?
C13 C14 1.443(13) . ?
C13 O4 1.340(12) . ?
C14 O3 1.294(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 O4 1.426(11) . ?
C16 C17 1.483(13) . ?
C16 N3 1.310(12) . ?
C16 O6 1.283(11) . ?
C17 C18 1.366(14) . ?
C17 C22 1.426(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.364(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.343(14) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(13) . ?
C22 N4 1.445(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(14) . ?
C23 N4 1.294(12) . ?
C24 C25 1.441(15) . ?
C24 C29 1.413(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.360(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.411(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(14) . ?
C28 C29 1.396(14) . ?
C28 O8 1.368(12) . ?
C29 O7 1.332(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 O8 1.424(12) . ?
C31 C32 1.497(13) . ?
C31 N5 1.295(12) . ?
C31 O10 1.290(11) . ?
C32 C33 1.357(14) . ?
C32 C37 1.411(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.423(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(13) . ?
C37 N6 1.404(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.406(14) . ?
C38 N6 1.323(12) . ?
C39 C40 1.385(14) . ?
C39 C44 1.420(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.346(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.360(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(14) . ?
C43 C44 1.414(14) . ?
C43 O12 1.363(11) . ?
C44 O11 1.344(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 O12 1.440(12) . ?
C46 C47 1.485(15) . ?
C46 N7 1.302(12) . ?
C46 O14 1.295(12) . ?
C47 C48 1.377(15) . ?
C47 C52 1.368(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.365(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.409(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.344(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(15) . ?
C52 N8 1.464(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.416(15) . ?
C53 N8 1.289(13) . ?
C54 C55 1.400(16) . ?
C54 C59 1.453(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.352(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.356(16) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(16) . ?
C58 C59 1.412(15) . ?
C58 O16 1.375(13) . ?
C59 O15 1.313(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 O16 1.414(12) . ?
C61 C62 1.507(13) . ?
C61 N9 1.288(13) . ?
C61 O18 1.279(11) . ?
C62 C63 1.375(14) . ?
C62 C67 1.390(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.392(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.398(15) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(15) . ?
C66 H66 0.9500 . ?
C66 C67 1.397(13) . ?
C67 N10 1.435(13) . ?
C68 H68 0.9500 . ?
C68 C69 1.434(15) . ?
C68 N10 1.302(12) . ?
C69 C70 1.415(15) . ?
C69 C74 1.401(15) . ?
C70 H70 0.9500 . ?
C70 C71 1.362(16) . ?
C71 H71 0.9500 . ?
C71 C72 1.369(17) . ?
C72 H72 0.9500 . ?
C72 C73 1.379(16) . ?
C73 C74 1.427(15) . ?
C73 O20 1.357(14) . ?
C74 O19 1.317(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 O20 1.426(13) . ?
C76 C77 1.469(14) . ?
C76 N11 1.292(12) . ?
C76 O22 1.294(10) . ?
C77 C78 1.377(13) . ?
C77 C82 1.406(13) . ?
C78 H78 0.9500 . ?
C78 C79 1.382(15) . ?
C79 H79 0.9500 . ?
C79 C80 1.384(14) . ?
C80 H80 0.9500 . ?
C80 C81 1.373(14) . ?
C81 H81 0.9500 . ?
C81 C82 1.384(14) . ?
C82 N12 1.442(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.455(14) . ?
C83 N12 1.304(12) . ?
C84 C85 1.447(15) . ?
C84 C89 1.377(14) . ?
C85 H85 0.9500 . ?
C85 C86 1.389(15) . ?
C86 H86 0.9500 . ?
C86 C87 1.371(16) . ?
C87 H87 0.9500 . ?
C87 C88 1.363(15) . ?
C88 C89 1.436(13) . ?
C88 O24 1.365(12) . ?
C89 O23 1.317(12) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 O24 1.432(11) . ?
C91 C92 1.512(13) . ?
C91 N13 1.290(13) . ?
C91 O26 1.305(10) . ?
C92 C93 1.383(15) . ?
C92 C97 1.395(13) . ?
C93 H93 0.9500 . ?
C93 C94 1.391(15) . ?
C94 H94 0.9500 . ?
C94 C95 1.377(15) . ?
C95 H95 0.9500 . ?
C95 C96 1.341(16) . ?
C96 H96 0.9500 . ?
C96 C97 1.373(14) . ?
C97 N14 1.400(13) . ?
C98 H98 0.9500 . ?
C98 C99 1.394(15) . ?
C98 N14 1.297(12) . ?
C99 C100 1.452(14) . ?
C99 C104 1.421(15) . ?
C100 H100 0.9500 . ?
C100 C101 1.360(16) . ?
C101 H101 0.9500 . ?
C101 C102 1.357(17) . ?
C102 H102 0.9500 . ?
C102 C103 1.387(15) . ?
C103 C104 1.440(15) . ?
C103 O28 1.377(14) . ?
C104 O27 1.330(11) . ?
C105 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 O28 1.423(13) . ?
C106 C107 1.476(14) . ?
C106 N15 1.311(12) . ?
C106 O30 1.314(11) . ?
C107 C108 1.376(13) . ?
C107 C112 1.411(12) . ?
C108 H108 0.9500 . ?
C108 C109 1.365(15) . ?
C109 H109 0.9500 . ?
C109 C110 1.345(14) . ?
C110 H110 0.9500 . ?
C110 C111 1.387(13) . ?
C111 H111 0.9500 . ?
C111 C112 1.381(14) . ?
C112 N16 1.430(12) . ?
C113 H113 0.9500 . ?
C113 C114 1.452(13) . ?
C113 N16 1.294(11) . ?
C114 C115 1.425(13) . ?
C114 C119 1.388(13) . ?
C115 H115 0.9500 . ?
C115 C116 1.382(13) . ?
C116 H116 0.9500 . ?
C116 C117 1.383(14) . ?
C117 H117 0.9500 . ?
C117 C118 1.394(14) . ?
C118 C119 1.438(13) . ?
C118 O32 1.344(12) . ?
C119 O31 1.327(11) . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 O32 1.398(11) . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 O40 1.460(12) . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 O43 1.431(12) . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C125 O44 1.34(2) . ?
C126 H12M 0.9800 . ?
C126 H12N 0.9800 . ?
C126 H12O 0.9800 . ?
C126 O45 1.343(14) . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 O46 1.35(3) . ?
N1 O1 1.387(10) . ?
N1 Cu3 1.938(7) . ?
N2 Cu3 1.964(8) . ?
N3 O5 1.427(9) . ?
N3 Cu4 1.968(8) . ?
N4 Cu4 1.945(8) . ?
N5 O9 1.430(9) . ?
N5 Cu6 1.963(8) . ?
N6 Cu6 1.946(8) . ?
N7 O13 1.381(11) . ?
N7 Cu7 1.946(8) . ?
N8 Cu7 1.923(8) . ?
N9 O17 1.424(9) . ?
N9 Cu10 1.921(8) . ?
N10 Cu10 1.959(9) . ?
N11 O21 1.416(10) . ?
N11 Cu11 1.964(7) . ?
N12 Cu11 1.974(9) . ?
N13 O25 1.412(9) . ?
N13 Cu13 1.919(8) . ?
N14 Cu13 1.970(8) . ?
N15 O29 1.435(10) . ?
N15 Cu14 1.977(7) . ?
N16 Cu14 1.958(8) . ?
N18 O50 1.270(9) . ?
N18 O51 1.243(9) . ?
N18 O52 1.227(9) . ?
O1 Cu2 1.893(6) . ?
O1 Cu4 1.914(6) . ?
O2 Cu2 1.902(7) . ?
O3 Cu3 1.913(6) . ?
O5 Cu1 1.945(7) . ?
O5 Cu2 1.944(7) . ?
O6 Cu1 1.889(6) . ?
O7 Cu3 1.997(7) . ?
O7 Cu4 1.950(6) . ?
O8 Cu3 2.353(7) . ?
O9 Cu1 1.961(7) . ?
O9 Cu5 1.968(7) . ?
O10 Cu1 1.884(6) . ?
O11 Cu6 1.945(7) . ?
O11 Cu7 1.964(7) . ?
O12 Cu7 2.384(7) . ?
O13 Cu5 1.896(6) . ?
O13 Cu6 1.909(7) . ?
O14 Cu5 1.954(8) . ?
O15 Cu7 1.908(7) . ?
O17 Cu9 1.915(6) . ?
O17 Cu11 1.951(7) . ?
O18 Cu9 1.899(7) . ?
O19 Cu10 1.882(7) . ?
O21 Cu8 1.944(6) . ?
O21 Cu9 1.932(7) . ?
O22 Cu8 1.881(7) . ?
O23 Cu10 2.010(7) . ?
O23 Cu11 1.944(6) . ?
O24 Cu10 2.355(7) . ?
O25 Cu12 1.888(6) . ?
O25 Cu14 1.910(7) . ?
O26 Cu12 1.922(6) . ?
O27 Cu13 1.908(7) . ?
O29 Cu8 1.945(6) . ?
O29 Cu12 1.982(6) . ?
O30 Cu8 1.880(7) . ?
O31 Cu13 2.006(6) . ?
O31 Cu14 1.954(6) . ?
O32 Cu13 2.337(7) . ?
O34 H34A 0.8816 . ?
O34 H34B 0.8811 . ?
O34 Cu2 1.962(6) . ?
O35 H35A 0.9438 . ?
O35 H35B 0.9305 . ?
O35 Cu4 2.360(8) . ?
O36 H36A 0.9876 . ?
O36 H36B 0.9931 . ?
O36 Cu5 2.288(10) . ?
O37 H37A 0.9576 . ?
O37 H37B 0.9477 . ?
O37 Cu5 1.959(7) . ?
O39 H39A 0.9231 . ?
O39 H39B 0.9239 . ?
O39 Cu9 1.961(7) . ?
O40 Cu11 2.324(8) . ?
O40 H40A 0.877(10) . ?
O41 H41A 0.9006 . ?
O41 H41B 0.8999 . ?
O41 Cu12 1.925(6) . ?
O42 H42A 0.9326 . ?
O42 H42B 0.9328 . ?
O42 Cu12 2.311(8) . ?
O43 Cu14 2.306(7) . ?
O43 H43 0.875(10) . ?
O44 H44 0.8400 . ?
O45 H45 0.8400 . ?
O46 H46 0.8400 . ?
Cu1 O101 2.405(19) . ?
Cu6 O60C 2.389(16) . ?
Cu6 O60B 2.413(15) . ?
N17 O47A 1.308(14) . ?
N17 O48A 1.265(12) . ?
N17 O49A 1.250(12) . ?
N17 O49B 1.32(4) . ?
N17 O47B 1.29(4) . ?
N17 O48B 1.38(3) . ?
N20A O60A 1.265(9) . ?
N20A O61A 1.243(9) . ?
N20A O62A 1.235(9) . ?
O101 H10A 1.0703 . ?
O101 H10B 1.0758 . ?
O60C C201 1.450(10) . ?
O60C H60D 0.874(10) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
O60B N20B 1.297(9) . ?
O62B N20B 1.311(9) . ?
O61B N20B 1.293(9) . ?
N19B O55B 1.234(16) . ?
N19B O54B 1.175(17) . ?
N19B O53B 1.284(17) . ?
N19A O53A 1.291(14) . ?
N19A O54A 1.170(14) . ?
N19A O55A 1.320(16) . ?

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
N1 C1 C2 120.2(9) . . ?
N1 C1 O2 121.0(10) . . ?
O2 C1 C2 118.6(9) . . ?
C3 C2 C1 116.5(9) . . ?
C7 C2 C1 126.1(9) . . ?
C7 C2 C3 117.4(10) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(10) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(10) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(11) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(10) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.7(9) . . ?
C2 C7 N2 120.3(10) . . ?
C6 C7 N2 119.0(9) . . ?
C9 C8 H8 115.8 . . ?
N2 C8 H8 115.8 . . ?
N2 C8 C9 128.4(10) . . ?
C10 C9 C8 117.3(10) . . ?
C10 C9 C14 121.4(9) . . ?
C14 C9 C8 121.3(10) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 C9 122.6(11) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.7(11) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.5(10) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 119.6(10) . . ?
O4 C13 C12 125.4(9) . . ?
O4 C13 C14 115.0(9) . . ?
C9 C14 C13 116.0(9) . . ?
O3 C14 C9 125.8(9) . . ?
O3 C14 C13 118.1(9) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
N3 C16 C17 119.5(9) . . ?
O6 C16 C17 118.9(9) . . ?
O6 C16 N3 121.4(9) . . ?
C18 C17 C16 117.3(9) . . ?
C18 C17 C22 117.9(9) . . ?
C22 C17 C16 124.7(10) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 C17 123.1(10) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(11) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(10) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 118.6 . . ?
C20 C21 C22 122.8(10) . . ?
C22 C21 H21 118.6 . . ?
C17 C22 N4 121.6(8) . . ?
C21 C22 C17 117.4(10) . . ?
C21 C22 N4 120.9(9) . . ?
C24 C23 H23 117.2 . . ?
N4 C23 H23 117.2 . . ?
N4 C23 C24 125.6(10) . . ?
C23 C24 C25 117.7(10) . . ?
C23 C24 C29 125.3(10) . . ?
C29 C24 C25 116.9(10) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.3(11) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(11) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(11) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C29 120.5(10) . . ?
O8 C28 C27 122.5(10) . . ?
O8 C28 C29 116.9(9) . . ?
C28 C29 C24 121.2(10) . . ?
O7 C29 C24 121.3(10) . . ?
O7 C29 C28 117.5(9) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
N5 C31 C32 121.4(9) . . ?
O10 C31 C32 116.5(9) . . ?
O10 C31 N5 122.1(9) . . ?
C33 C32 C31 117.3(9) . . ?
C33 C32 C37 117.9(9) . . ?
C37 C32 C31 124.7(10) . . ?
C32 C33 H33 118.3 . . ?
C32 C33 C34 123.5(10) . . ?
C34 C33 H33 118.3 . . ?
C33 C34 H34 121.7 . . ?
C35 C34 C33 116.7(11) . . ?
C35 C34 H34 121.7 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(10) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.3(10) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C32 118.6(10) . . ?
C36 C37 N6 120.4(9) . . ?
N6 C37 C32 121.0(9) . . ?
C39 C38 H38 116.7 . . ?
N6 C38 H38 116.7 . . ?
N6 C38 C39 126.7(9) . . ?
C38 C39 C44 123.3(10) . . ?
C40 C39 C38 119.7(10) . . ?
C40 C39 C44 117.0(10) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.3(11) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.1(11) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.7(11) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 C44 120.4(10) . . ?
O12 C43 C42 125.7(10) . . ?
O12 C43 C44 113.8(9) . . ?
C43 C44 C39 119.2(10) . . ?
O11 C44 C39 121.6(10) . . ?
O11 C44 C43 119.1(9) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O12 C45 H45A 109.5 . . ?
O12 C45 H45B 109.5 . . ?
O12 C45 H45C 109.5 . . ?
N7 C46 C47 117.9(9) . . ?
O14 C46 C47 120.0(9) . . ?
O14 C46 N7 121.7(10) . . ?
C48 C47 C46 117.1(10) . . ?
C52 C47 C46 124.7(11) . . ?
C52 C47 C48 118.2(11) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(12) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.7(13) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 122.0 . . ?
C51 C50 C49 116.0(13) . . ?
C51 C50 H50 122.0 . . ?
C50 C51 H51 118.4 . . ?
C50 C51 C52 123.1(12) . . ?
C52 C51 H51 118.4 . . ?
C47 C52 C51 120.2(11) . . ?
C47 C52 N8 121.2(10) . . ?
C51 C52 N8 118.7(10) . . ?
C54 C53 H53 116.6 . . ?
N8 C53 H53 116.6 . . ?
N8 C53 C54 126.9(11) . . ?
C53 C54 C59 122.9(11) . . ?
C55 C54 C53 118.2(11) . . ?
C55 C54 C59 118.7(11) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(13) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 118.3 . . ?
C55 C56 C57 123.3(13) . . ?
C57 C56 H56 118.3 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.2(12) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 C59 121.2(12) . . ?
O16 C58 C57 126.3(11) . . ?
O16 C58 C59 112.5(10) . . ?
C58 C59 C54 117.3(11) . . ?
O15 C59 C54 123.0(10) . . ?
O15 C59 C58 119.6(11) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O16 C60 H60A 109.5 . . ?
O16 C60 H60B 109.5 . . ?
O16 C60 H60C 109.5 . . ?
N9 C61 C62 118.4(9) . . ?
O18 C61 C62 118.6(9) . . ?
O18 C61 N9 123.0(9) . . ?
C63 C62 C61 114.7(9) . . ?
C63 C62 C67 119.3(10) . . ?
C67 C62 C61 126.0(10) . . ?
C62 C63 H63 118.9 . . ?
C62 C63 C64 122.3(10) . . ?
C64 C63 H63 118.9 . . ?
C63 C64 H64 120.9 . . ?
C63 C64 C65 118.2(11) . . ?
C65 C64 H64 120.9 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(11) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.5(10) . . ?
C67 C66 H66 119.3 . . ?
C62 C67 C66 119.0(10) . . ?
C62 C67 N10 121.9(9) . . ?
C66 C67 N10 119.0(9) . . ?
C69 C68 H68 116.1 . . ?
N10 C68 H68 116.1 . . ?
N10 C68 C69 127.8(11) . . ?
C70 C69 C68 117.1(11) . . ?
C74 C69 C68 122.0(10) . . ?
C74 C69 C70 120.5(11) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.8(12) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 H71 119.8 . . ?
C70 C71 C72 120.3(11) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 118.9 . . ?
C71 C72 C73 122.1(12) . . ?
C73 C72 H72 118.9 . . ?
C72 C73 C74 119.2(12) . . ?
O20 C73 C72 126.3(11) . . ?
O20 C73 C74 114.5(10) . . ?
C69 C74 C73 118.0(10) . . ?
O19 C74 C69 125.2(10) . . ?
O19 C74 C73 116.7(11) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O20 C75 H75A 109.5 . . ?
O20 C75 H75B 109.5 . . ?
O20 C75 H75C 109.5 . . ?
N11 C76 C77 120.8(9) . . ?
N11 C76 O22 120.2(10) . . ?
O22 C76 C77 119.1(9) . . ?
C78 C77 C76 115.8(9) . . ?
C78 C77 C82 117.3(10) . . ?
C82 C77 C76 126.9(9) . . ?
C77 C78 H78 118.6 . . ?
C77 C78 C79 122.7(10) . . ?
C79 C78 H78 118.6 . . ?
C78 C79 H79 120.5 . . ?
C78 C79 C80 118.9(10) . . ?
C80 C79 H79 120.5 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(11) . . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 119.6 . . ?
C80 C81 C82 120.9(10) . . ?
C82 C81 H81 119.6 . . ?
C77 C82 N12 120.1(9) . . ?
C81 C82 C77 120.3(10) . . ?
C81 C82 N12 119.6(9) . . ?
C84 C83 H83 117.1 . . ?
N12 C83 H83 117.1 . . ?
N12 C83 C84 125.8(10) . . ?
C85 C84 C83 114.1(10) . . ?
C89 C84 C83 124.5(10) . . ?
C89 C84 C85 121.3(10) . . ?
C84 C85 H85 120.7 . . ?
C86 C85 C84 118.5(11) . . ?
C86 C85 H85 120.7 . . ?
C85 C86 H86 120.3 . . ?
C87 C86 C85 119.5(11) . . ?
C87 C86 H86 120.3 . . ?
C86 C87 H87 118.6 . . ?
C88 C87 C86 122.8(11) . . ?
C88 C87 H87 118.6 . . ?
C87 C88 C89 120.0(11) . . ?
C87 C88 O24 126.5(10) . . ?
O24 C88 C89 113.4(9) . . ?
C84 C89 C88 117.5(10) . . ?
O23 C89 C84 122.1(9) . . ?
O23 C89 C88 120.4(10) . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O24 C90 H90A 109.5 . . ?
O24 C90 H90B 109.5 . . ?
O24 C90 H90C 109.5 . . ?
N13 C91 C92 117.1(8) . . ?
N13 C91 O26 124.1(9) . . ?
O26 C91 C92 118.8(9) . . ?
C93 C92 C91 115.9(9) . . ?
C93 C92 C97 118.7(10) . . ?
C97 C92 C91 125.4(10) . . ?
C92 C93 H93 118.7 . . ?
C92 C93 C94 122.6(10) . . ?
C94 C93 H93 118.7 . . ?
C93 C94 H94 122.0 . . ?
C95 C94 C93 116.0(12) . . ?
C95 C94 H94 122.0 . . ?
C94 C95 H95 118.7 . . ?
C96 C95 C94 122.5(11) . . ?
C96 C95 H95 118.7 . . ?
C95 C96 H96 119.2 . . ?
C95 C96 C97 121.7(11) . . ?
C97 C96 H96 119.2 . . ?
C92 C97 N14 121.0(9) . . ?
C96 C97 C92 118.3(11) . . ?
C96 C97 N14 120.5(9) . . ?
C99 C98 H98 115.2 . . ?
N14 C98 H98 115.2 . . ?
N14 C98 C99 129.5(11) . . ?
C98 C99 C100 118.5(11) . . ?
C98 C99 C104 124.4(10) . . ?
C104 C99 C100 117.0(11) . . ?
C99 C100 H100 119.2 . . ?
C101 C100 C99 121.5(12) . . ?
C101 C100 H100 119.2 . . ?
C100 C101 H101 119.7 . . ?
C102 C101 C100 120.7(11) . . ?
C102 C101 H101 119.7 . . ?
C101 C102 H102 118.9 . . ?
C101 C102 C103 122.2(12) . . ?
C103 C102 H102 118.9 . . ?
C102 C103 C104 119.0(12) . . ?
O28 C103 C102 126.4(11) . . ?
O28 C103 C104 114.5(9) . . ?
C99 C104 C103 119.5(10) . . ?
O27 C104 C99 122.8(10) . . ?
O27 C104 C103 117.6(10) . . ?
H10C C105 H10D 109.5 . . ?
H10C C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
O28 C105 H10C 109.5 . . ?
O28 C105 H10D 109.5 . . ?
O28 C105 H10E 109.5 . . ?
N15 C106 C107 121.0(9) . . ?
N15 C106 O30 121.9(9) . . ?
O30 C106 C107 116.8(9) . . ?
C108 C107 C106 117.1(9) . . ?
C108 C107 C112 118.6(10) . . ?
C112 C107 C106 124.3(9) . . ?
C107 C108 H108 119.8 . . ?
C109 C108 C107 120.3(10) . . ?
C109 C108 H108 119.8 . . ?
C108 C109 H109 119.1 . . ?
C110 C109 C108 121.8(10) . . ?
C110 C109 H109 119.1 . . ?
C109 C110 H110 120.2 . . ?
C109 C110 C111 119.6(10) . . ?
C111 C110 H110 120.2 . . ?
C110 C111 H111 119.9 . . ?
C112 C111 C110 120.1(10) . . ?
C112 C111 H111 119.9 . . ?
C107 C112 N16 121.4(9) . . ?
C111 C112 C107 119.4(9) . . ?
C111 C112 N16 119.2(8) . . ?
C114 C113 H113 118.0 . . ?
N16 C113 H113 118.0 . . ?
N16 C113 C114 124.0(10) . . ?
C115 C114 C113 115.0(9) . . ?
C119 C114 C113 123.6(9) . . ?
C119 C114 C115 121.4(9) . . ?
C114 C115 H115 120.5 . . ?
C116 C115 C114 119.0(10) . . ?
C116 C115 H115 120.5 . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 120.0(10) . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 118.7 . . ?
C116 C117 C118 122.6(10) . . ?
C118 C117 H117 118.7 . . ?
C117 C118 C119 118.2(10) . . ?
O32 C118 C117 126.1(9) . . ?
O32 C118 C119 115.8(9) . . ?
C114 C119 C118 118.8(9) . . ?
O31 C119 C114 122.7(9) . . ?
O31 C119 C118 118.5(9) . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O32 C120 H12A 109.5 . . ?
O32 C120 H12B 109.5 . . ?
O32 C120 H12C 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
O40 C123 H12D 109.5 . . ?
O40 C123 H12E 109.5 . . ?
O40 C123 H12F 109.5 . . ?
H12G C124 H12H 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
O43 C124 H12G 109.5 . . ?
O43 C124 H12H 109.5 . . ?
O43 C124 H12I 109.5 . . ?
H12J C125 H12K 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
O44 C125 H12J 109.5 . . ?
O44 C125 H12K 109.5 . . ?
O44 C125 H12L 109.5 . . ?
H12M C126 H12N 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
O45 C126 H12M 109.5 . . ?
O45 C126 H12N 109.5 . . ?
O45 C126 H12O 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
O46 C127 H12P 109.5 . . ?
O46 C127 H12Q 109.5 . . ?
O46 C127 H12R 109.5 . . ?
C1 N1 O1 113.0(8) . . ?
C1 N1 Cu3 129.1(7) . . ?
O1 N1 Cu3 117.4(5) . . ?
C7 N2 Cu3 120.4(7) . . ?
C8 N2 C7 118.0(9) . . ?
C8 N2 Cu3 121.5(7) . . ?
C16 N3 O5 111.8(7) . . ?
C16 N3 Cu4 128.7(6) . . ?
O5 N3 Cu4 117.4(6) . . ?
C22 N4 Cu4 121.6(6) . . ?
C23 N4 C22 117.7(8) . . ?
C23 N4 Cu4 120.6(7) . . ?
C31 N5 O9 112.0(8) . . ?
C31 N5 Cu6 127.1(6) . . ?
O9 N5 Cu6 120.8(6) . . ?
C37 N6 Cu6 120.0(6) . . ?
C38 N6 C37 117.6(8) . . ?
C38 N6 Cu6 122.4(7) . . ?
C46 N7 O13 113.9(8) . . ?
C46 N7 Cu7 129.3(8) . . ?
O13 N7 Cu7 115.8(6) . . ?
C52 N8 Cu7 118.1(7) . . ?
C53 N8 C52 118.7(9) . . ?
C53 N8 Cu7 123.2(8) . . ?
C61 N9 O17 112.2(8) . . ?
C61 N9 Cu10 127.6(7) . . ?
O17 N9 Cu10 117.2(6) . . ?
C67 N10 Cu10 118.8(7) . . ?
C68 N10 C67 120.0(9) . . ?
C68 N10 Cu10 121.1(8) . . ?
C76 N11 O21 112.7(7) . . ?
C76 N11 Cu11 130.1(7) . . ?
O21 N11 Cu11 116.7(6) . . ?
C82 N12 Cu11 123.2(7) . . ?
C83 N12 C82 117.4(9) . . ?
C83 N12 Cu11 119.2(7) . . ?
C91 N13 O25 109.7(7) . . ?
C91 N13 Cu13 132.3(7) . . ?
O25 N13 Cu13 116.1(6) . . ?
C97 N14 Cu13 122.6(7) . . ?
C98 N14 C97 117.1(9) . . ?
C98 N14 Cu13 120.3(8) . . ?
C106 N15 O29 112.7(7) . . ?
C106 N15 Cu14 126.1(7) . . ?
O29 N15 Cu14 120.7(5) . . ?
C112 N16 Cu14 117.6(6) . . ?
C113 N16 C112 118.6(9) . . ?
C113 N16 Cu14 123.8(7) . . ?
O51 N18 O50 121.6(13) . . ?
O52 N18 O50 117.8(13) . . ?
O52 N18 O51 120.2(13) . . ?
N1 O1 Cu2 111.5(5) . . ?
N1 O1 Cu4 120.9(5) . . ?
Cu2 O1 Cu4 118.8(3) . . ?
C1 O2 Cu2 110.4(6) . . ?
C14 O3 Cu3 125.1(6) . . ?
C13 O4 C15 116.9(8) . . ?
N3 O5 Cu1 110.3(5) . . ?
N3 O5 Cu2 113.3(5) . . ?
Cu2 O5 Cu1 134.6(3) . . ?
C16 O6 Cu1 113.0(6) . . ?
C29 O7 Cu3 120.1(6) . . ?
C29 O7 Cu4 117.1(6) . . ?
Cu4 O7 Cu3 118.2(3) . . ?
C28 O8 C30 120.5(8) . . ?
C28 O8 Cu3 106.5(6) . . ?
C30 O8 Cu3 127.6(7) . . ?
N5 O9 Cu1 110.1(5) . . ?
N5 O9 Cu5 115.6(5) . . ?
Cu1 O9 Cu5 131.1(3) . . ?
C31 O10 Cu1 113.2(6) . . ?
C44 O11 Cu6 122.4(6) . . ?
C44 O11 Cu7 120.7(6) . . ?
Cu6 O11 Cu7 115.1(3) . . ?
C43 O12 C45 118.3(9) . . ?
C43 O12 Cu7 108.7(6) . . ?
C45 O12 Cu7 133.1(6) . . ?
N7 O13 Cu5 111.7(5) . . ?
N7 O13 Cu6 120.2(5) . . ?
Cu5 O13 Cu6 122.4(4) . . ?
C46 O14 Cu5 109.3(6) . . ?
C59 O15 Cu7 125.8(7) . . ?
C58 O16 C60 114.7(9) . . ?
N9 O17 Cu9 109.9(5) . . ?
N9 O17 Cu11 117.8(5) . . ?
Cu9 O17 Cu11 105.4(3) . . ?
C61 O18 Cu9 110.8(7) . . ?
C74 O19 Cu10 125.7(7) . . ?
C73 O20 C75 119.9(9) . . ?
N11 O21 Cu8 111.2(5) . . ?
N11 O21 Cu9 113.7(5) . . ?
Cu9 O21 Cu8 134.8(4) . . ?
C76 O22 Cu8 114.5(6) . . ?
C89 O23 Cu10 118.7(6) . . ?
C89 O23 Cu11 120.3(6) . . ?
Cu11 O23 Cu10 117.0(3) . . ?
C88 O24 C90 116.5(8) . . ?
C88 O24 Cu10 108.4(6) . . ?
C90 O24 Cu10 120.0(7) . . ?
N13 O25 Cu12 113.6(5) . . ?
N13 O25 Cu14 120.8(5) . . ?
Cu12 O25 Cu14 122.3(3) . . ?
C91 O26 Cu12 109.3(6) . . ?
C104 O27 Cu13 126.3(7) . . ?
C103 O28 C105 116.3(9) . . ?
N15 O29 Cu8 109.0(5) . . ?
N15 O29 Cu12 113.4(5) . . ?
Cu8 O29 Cu12 131.0(3) . . ?
C106 O30 Cu8 111.3(6) . . ?
C119 O31 Cu13 119.5(6) . . ?
C119 O31 Cu14 120.4(6) . . ?
Cu14 O31 Cu13 114.9(3) . . ?
C118 O32 C120 120.0(8) . . ?
C118 O32 Cu13 109.1(6) . . ?
C120 O32 Cu13 130.5(7) . . ?
H34A O34 H34B 108.7 . . ?
Cu2 O34 H34A 109.0 . . ?
Cu2 O34 H34B 109.4 . . ?
H35A O35 H35B 105.8 . . ?
Cu4 O35 H35A 113.3 . . ?
Cu4 O35 H35B 110.4 . . ?
H36A O36 H36B 103.4 . . ?
Cu5 O36 H36A 113.9 . . ?
Cu5 O36 H36B 114.1 . . ?
H37A O37 H37B 104.0 . . ?
Cu5 O37 H37A 115.8 . . ?
Cu5 O37 H37B 113.1 . . ?
H39A O39 H39B 106.1 . . ?
Cu9 O39 H39A 111.9 . . ?
Cu9 O39 H39B 112.0 . . ?
C123 O40 Cu11 129.8(6) . . ?
C123 O40 H40A 105(2) . . ?
Cu11 O40 H40A 119(2) . . ?
H41A O41 H41B 107.4 . . ?
Cu12 O41 H41A 111.7 . . ?
Cu12 O41 H41B 111.0 . . ?
H42A O42 H42B 106.0 . . ?
Cu12 O42 H42A 112.3 . . ?
Cu12 O42 H42B 112.0 . . ?
C124 O43 Cu14 130.4(6) . . ?
C124 O43 H43 107(2) . . ?
Cu14 O43 H43 119(2) . . ?
C125 O44 H44 109.5 . . ?
C126 O45 H45 109.5 . . ?
C127 O46 H46 109.5 . . ?
O5 Cu1 O9 174.7(3) . . ?
O5 Cu1 O101 99.0(5) . . ?
O6 Cu1 O5 82.2(3) . . ?
O6 Cu1 O9 99.2(3) . . ?
O6 Cu1 O101 91.4(5) . . ?
O9 Cu1 O101 86.2(5) . . ?
O10 Cu1 O5 96.0(3) . . ?
O10 Cu1 O6 174.4(3) . . ?
O10 Cu1 O9 82.2(3) . . ?
O10 Cu1 O101 94.0(4) . . ?
O1 Cu2 O2 82.9(3) . . ?
O1 Cu2 O5 92.0(3) . . ?
O1 Cu2 O34 171.7(3) . . ?
O2 Cu2 O5 167.1(3) . . ?
O2 Cu2 O34 90.0(3) . . ?
O5 Cu2 O34 95.8(3) . . ?
N1 Cu3 N2 91.2(3) . . ?
N1 Cu3 O7 86.6(3) . . ?
N1 Cu3 O8 115.0(3) . . ?
N2 Cu3 O7 172.0(3) . . ?
N2 Cu3 O8 100.1(3) . . ?
O3 Cu3 N1 157.8(3) . . ?
O3 Cu3 N2 94.1(3) . . ?
O3 Cu3 O7 90.8(3) . . ?
O3 Cu3 O8 85.3(3) . . ?
O7 Cu3 O8 74.0(3) . . ?
N3 Cu4 O35 90.4(3) . . ?
N4 Cu4 N3 92.8(3) . . ?
N4 Cu4 O7 91.9(3) . . ?
N4 Cu4 O35 95.1(3) . . ?
O1 Cu4 N3 86.8(3) . . ?
O1 Cu4 N4 167.5(3) . . ?
O1 Cu4 O7 88.3(3) . . ?
O1 Cu4 O35 97.4(3) . . ?
O7 Cu4 N3 175.0(3) . . ?
O7 Cu4 O35 91.1(3) . . ?
O9 Cu5 O36 92.3(3) . . ?
O13 Cu5 O9 90.4(3) . . ?
O13 Cu5 O14 82.9(3) . . ?
O13 Cu5 O36 96.9(3) . . ?
O13 Cu5 O37 168.6(4) . . ?
O14 Cu5 O9 165.5(3) . . ?
O14 Cu5 O36 101.3(4) . . ?
O14 Cu5 O37 89.5(3) . . ?
O37 Cu5 O9 95.0(3) . . ?
O37 Cu5 O36 92.9(4) . . ?
N5 Cu6 O60C 100.8(10) . . ?
N5 Cu6 O60B 102.3(9) . . ?
N6 Cu6 N5 92.3(3) . . ?
N6 Cu6 O60C 87.0(6) . . ?
N6 Cu6 O60B 87.1(5) . . ?
O11 Cu6 N5 167.1(4) . . ?
O11 Cu6 N6 91.5(3) . . ?
O11 Cu6 O60C 91.7(10) . . ?
O11 Cu6 O60B 90.2(9) . . ?
O13 Cu6 N5 87.4(3) . . ?
O13 Cu6 N6 179.2(4) . . ?
O13 Cu6 O11 88.6(3) . . ?
O13 Cu6 O60C 93.7(6) . . ?
O13 Cu6 O60B 93.6(4) . . ?
N7 Cu7 O11 86.0(3) . . ?
N7 Cu7 O12 110.7(3) . . ?
N8 Cu7 N7 90.9(4) . . ?
N8 Cu7 O11 171.0(4) . . ?
N8 Cu7 O12 100.0(3) . . ?
O11 Cu7 O12 73.3(3) . . ?
O15 Cu7 N7 157.5(4) . . ?
O15 Cu7 N8 94.7(3) . . ?
O15 Cu7 O11 91.3(3) . . ?
O15 Cu7 O12 89.8(3) . . ?
O21 Cu8 O29 178.3(3) . . ?
O22 Cu8 O21 81.4(3) . . ?
O22 Cu8 O29 98.5(3) . . ?
O30 Cu8 O21 95.9(3) . . ?
O30 Cu8 O22 173.8(3) . . ?
O30 Cu8 O29 84.3(3) . . ?
O17 Cu9 O21 91.5(3) . . ?
O17 Cu9 O39 169.2(3) . . ?
O18 Cu9 O17 83.3(3) . . ?
O18 Cu9 O21 174.6(3) . . ?
O18 Cu9 O39 91.4(3) . . ?
O21 Cu9 O39 93.9(3) . . ?
N9 Cu10 N10 90.2(4) . . ?
N9 Cu10 O23 86.7(3) . . ?
N9 Cu10 O24 113.2(3) . . ?
N10 Cu10 O23 164.6(3) . . ?
N10 Cu10 O24 93.2(3) . . ?
O19 Cu10 N9 161.3(4) . . ?
O19 Cu10 N10 94.8(3) . . ?
O19 Cu10 O23 92.9(3) . . ?
O19 Cu10 O24 84.6(3) . . ?
O23 Cu10 O24 74.4(3) . . ?
N11 Cu11 N12 91.0(3) . . ?
N11 Cu11 O40 86.3(3) . . ?
N12 Cu11 O40 102.2(3) . . ?
O17 Cu11 N11 88.5(3) . . ?
O17 Cu11 N12 171.6(3) . . ?
O17 Cu11 O40 86.2(3) . . ?
O23 Cu11 N11 177.7(3) . . ?
O23 Cu11 N12 91.3(3) . . ?
O23 Cu11 O17 89.3(3) . . ?
O23 Cu11 O40 93.0(3) . . ?
O25 Cu12 O26 82.4(3) . . ?
O25 Cu12 O29 91.3(3) . . ?
O25 Cu12 O41 172.1(3) . . ?
O25 Cu12 O42 90.3(3) . . ?
O26 Cu12 O29 163.1(3) . . ?
O26 Cu12 O41 89.8(3) . . ?
O26 Cu12 O42 105.3(3) . . ?
O29 Cu12 O42 90.4(3) . . ?
O41 Cu12 O29 95.9(3) . . ?
O41 Cu12 O42 92.9(3) . . ?
N13 Cu13 N14 90.7(3) . . ?
N13 Cu13 O31 87.0(3) . . ?
N13 Cu13 O32 109.5(3) . . ?
N14 Cu13 O31 166.8(3) . . ?
N14 Cu13 O32 93.6(3) . . ?
O27 Cu13 N13 156.2(4) . . ?
O27 Cu13 N14 95.7(3) . . ?
O27 Cu13 O31 91.5(3) . . ?
O27 Cu13 O32 92.9(3) . . ?
O31 Cu13 O32 75.0(3) . . ?
N15 Cu14 O43 95.5(3) . . ?
N16 Cu14 N15 92.1(3) . . ?
N16 Cu14 O43 94.0(3) . . ?
O25 Cu14 N15 87.7(3) . . ?
O25 Cu14 N16 175.6(3) . . ?
O25 Cu14 O31 88.9(3) . . ?
O25 Cu14 O43 90.4(3) . . ?
O31 Cu14 N15 168.2(3) . . ?
O31 Cu14 N16 90.4(3) . . ?
O31 Cu14 O43 95.8(3) . . ?
O48A N17 O47A 122.3(13) . . ?
O49A N17 O47A 113.6(12) . . ?
O49A N17 O48A 124.0(13) . . ?
O49B N17 O48B 127(3) . . ?
O47B N17 O49B 108(3) . . ?
O47B N17 O48B 125(2) . . ?
O61A N20A O60A 119.2(16) . . ?
O62A N20A O60A 118.6(16) . . ?
O62A N20A O61A 117.5(16) . . ?
Cu1 O101 H10A 117.1 . . ?
Cu1 O101 H10B 116.9 . . ?
H10A O101 H10B 99.8 . . ?
Cu6 O60C H60D 114(2) . . ?
C201 O60C Cu6 133.3(18) . . ?
C201 O60C H60D 107(2) . . ?
O60C C201 H20A 109.5 . . ?
O60C C201 H20B 109.5 . . ?
O60C C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N20B O60B Cu6 104.8(14) . . ?
O60B N20B O62B 138.9(12) . . ?
O61B N20B O60B 110.7(11) . . ?
O61B N20B O62B 109.3(10) . . ?
O55B N19B O53B 116(2) . . ?
O54B N19B O55B 130(3) . . ?
O54B N19B O53B 110(2) . . ?
O53A N19A O55A 110.7(17) . . ?
O54A N19A O53A 129.8(19) . . ?
O54A N19A O55A 115.4(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30 H30C O41 0.98 2.66 3.563(15) 153.6 1_455
C38 H38 O19 0.95 2.36 3.295(12) 166.7 .
C42 H42 O15 0.95 2.64 3.398(13) 137.0 2_855
C42 H42 O16 0.95 2.60 3.439(15) 147.4 2_855
C53 H53 O50 0.95 2.28 3.220(16) 172.0 2_765
C60 H60B O62A 0.98 2.46 3.13(2) 125.5 2_755
C83 H83 O55A 0.95 2.62 3.27(3) 125.8 1_655
C87 H87 O44 0.95 2.47 3.398(19) 165.5 2_756
C90 H90C O64 0.98 2.51 3.440(16) 158.1 2_756
C113 H113 O3 0.95 2.35 3.280(13) 167.6 .
C117 H117 O50 0.95 2.49 3.191(17) 130.9 .
C126 H12O O54A 0.98 2.48 3.32(2) 143.3 .
O34 H34A O10 0.88 1.74 2.612(10) 170.0 .
O34 H34B O45 0.88 1.78 2.656(11) 170.0 .
O35 H35A O66 0.94 1.97 2.885(14) 163.8 .
O35 H35B O203 0.93 1.72 2.65(3) 177.7 .
O36 H36A O61A 0.99 2.40 2.88(2) 108.8 .
O36 H36A O61B 0.99 1.75 2.68(2) 153.9 .
O36 H36B O208 0.99 1.91 2.83(3) 152.7 .
O37 H37B O6 0.95 1.64 2.572(11) 167.0 .
O39 H39A N17 0.92 2.63 3.543(14) 170.9 .
O39 H39A O48A 0.92 2.61 3.44(2) 150.9 .
O39 H39A O49A 0.92 2.08 2.930(17) 153.0 .
O39 H39A O49B 0.92 2.83 3.65(5) 148.9 .
O39 H39A O48B 0.92 1.86 2.71(4) 152.1 .
O39 H39B O48A 0.92 1.74 2.622(17) 157.6 2_756
O39 H39B O48B 0.92 1.93 2.70(3) 139.5 2_756
O41 H41A O201 0.90 1.89 2.76(2) 160.5 .
O41 H41B O22 0.90 1.75 2.597(9) 156.1 .
O42 H42A N17 0.93 2.52 3.394(13) 155.9 .
O42 H42A O47A 0.93 1.75 2.658(19) 164.4 .
O42 H42A O49A 0.93 2.49 3.188(17) 131.7 .
O42 H42A O49B 0.93 1.77 2.55(4) 139.6 .
O42 H42A O47B 0.93 2.40 3.26(4) 153.7 .
O44 H44 O46 0.84 1.66 2.46(3) 158.5 2_666
O45 H45 N19A 0.84 2.57 3.36(2) 158.0 .
O45 H45 O53A 0.84 1.80 2.631(17) 171.3 .
O101 H10A O36 1.07 1.79 2.78(2) 152.4 .
O101 H10B O203 1.08 1.76 2.83(3) 172.9 .
O40 H40A O48A 0.877(10) 2.61(6) 3.28(2) 133(7) .
O40 H40A O200 0.877(10) 1.90(5) 2.687(17) 149(8) .
O43 H43 O64 0.875(10) 1.83(5) 2.641(12) 153(9) .
O60C H60D O65 0.874(10) 2.04(12) 2.72(4) 134(11) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -179.8(11) . . . . ?
C1 C2 C7 C6 177.5(11) . . . . ?
C1 C2 C7 N2 -3.3(18) . . . . ?
C1 N1 O1 Cu2 8.4(10) . . . . ?
C1 N1 O1 Cu4 155.4(7) . . . . ?
C2 C1 N1 O1 -176.8(9) . . . . ?
C2 C1 N1 Cu3 10.7(16) . . . . ?
C2 C1 O2 Cu2 168.9(8) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C2 C7 N2 C8 -139.7(11) . . . . ?
C2 C7 N2 Cu3 35.3(14) . . . . ?
C3 C2 C7 C6 -3.5(17) . . . . ?
C3 C2 C7 N2 175.7(10) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 -2.5(19) . . . . ?
C5 C6 C7 C2 4.2(18) . . . . ?
C5 C6 C7 N2 -174.9(10) . . . . ?
C6 C7 N2 C8 39.4(15) . . . . ?
C6 C7 N2 Cu3 -145.6(9) . . . . ?
C7 C2 C3 C4 1.1(18) . . . . ?
C8 C9 C10 C11 -177.2(11) . . . . ?
C8 C9 C14 C13 176.2(9) . . . . ?
C8 C9 C14 O3 -6.0(16) . . . . ?
C9 C8 N2 C7 -174.8(10) . . . . ?
C9 C8 N2 Cu3 10.3(15) . . . . ?
C9 C10 C11 C12 0.8(18) . . . . ?
C9 C14 O3 Cu3 -10.1(14) . . . . ?
C10 C9 C14 C13 -2.6(15) . . . . ?
C10 C9 C14 O3 175.3(10) . . . . ?
C10 C11 C12 C13 -2.0(19) . . . . ?
C11 C12 C13 C14 1.0(18) . . . . ?
C11 C12 C13 O4 -176.4(11) . . . . ?
C12 C13 C14 C9 1.3(15) . . . . ?
C12 C13 C14 O3 -176.7(10) . . . . ?
C12 C13 O4 C15 -4.9(16) . . . . ?
C13 C14 O3 Cu3 167.6(7) . . . . ?
C14 C9 C10 C11 1.6(18) . . . . ?
C14 C13 O4 C15 177.6(9) . . . . ?
C16 C17 C18 C19 177.2(10) . . . . ?
C16 C17 C22 C21 -176.0(10) . . . . ?
C16 C17 C22 N4 2.3(16) . . . . ?
C16 N3 O5 Cu1 -7.0(10) . . . . ?
C16 N3 O5 Cu2 160.1(7) . . . . ?
C16 O6 Cu1 O5 -10.1(7) . . . . ?
C16 O6 Cu1 O9 175.2(7) . . . . ?
C16 O6 Cu1 O101 88.8(8) . . . . ?
C17 C16 N3 O5 -176.3(8) . . . . ?
C17 C16 N3 Cu4 20.8(15) . . . . ?
C17 C16 O6 Cu1 -175.6(7) . . . . ?
C17 C18 C19 C20 -1.6(17) . . . . ?
C17 C22 N4 C23 -149.2(10) . . . . ?
C17 C22 N4 Cu4 28.7(13) . . . . ?
C18 C17 C22 C21 -0.2(15) . . . . ?
C18 C17 C22 N4 178.2(9) . . . . ?
C18 C19 C20 C21 1.2(18) . . . . ?
C19 C20 C21 C22 -0.4(18) . . . . ?
C20 C21 C22 C17 -0.1(17) . . . . ?
C20 C21 C22 N4 -178.5(10) . . . . ?
C21 C22 N4 C23 29.1(14) . . . . ?
C21 C22 N4 Cu4 -153.1(8) . . . . ?
C22 C17 C18 C19 1.1(16) . . . . ?
C23 C24 C25 C26 174.9(11) . . . . ?
C23 C24 C29 C28 -174.1(10) . . . . ?
C23 C24 C29 O7 6.5(16) . . . . ?
C24 C23 N4 C22 -170.9(9) . . . . ?
C24 C23 N4 Cu4 11.3(14) . . . . ?
C24 C25 C26 C27 1.3(18) . . . . ?
C24 C29 O7 Cu3 165.3(7) . . . . ?
C24 C29 O7 Cu4 -39.1(12) . . . . ?
C25 C24 C29 C28 3.9(15) . . . . ?
C25 C24 C29 O7 -175.5(9) . . . . ?
C25 C26 C27 C28 0.1(18) . . . . ?
C26 C27 C28 C29 0.6(16) . . . . ?
C26 C27 C28 O8 -176.6(10) . . . . ?
C27 C28 C29 C24 -2.6(15) . . . . ?
C27 C28 C29 O7 176.8(10) . . . . ?
C27 C28 O8 C30 -8.4(15) . . . . ?
C27 C28 O8 Cu3 -164.4(9) . . . . ?
C28 C29 O7 Cu3 -14.1(11) . . . . ?
C28 C29 O7 Cu4 141.5(7) . . . . ?
C29 C24 C25 C26 -3.2(17) . . . . ?
C29 C28 O8 C30 174.4(9) . . . . ?
C29 C28 O8 Cu3 18.4(10) . . . . ?
C31 C32 C33 C34 174.8(10) . . . . ?
C31 C32 C37 C36 -169.8(10) . . . . ?
C31 C32 C37 N6 7.2(17) . . . . ?
C31 N5 O9 Cu1 -2.7(10) . . . . ?
C31 N5 O9 Cu5 -164.8(7) . . . . ?
C31 O10 Cu1 O5 179.1(7) . . . . ?
C31 O10 Cu1 O9 -6.0(7) . . . . ?
C31 O10 Cu1 O101 79.6(8) . . . . ?
C32 C31 N5 O9 175.7(9) . . . . ?
C32 C31 N5 Cu6 -7.6(15) . . . . ?
C32 C31 O10 Cu1 -171.6(7) . . . . ?
C32 C33 C34 C35 -4.2(18) . . . . ?
C32 C37 N6 C38 142.7(10) . . . . ?
C32 C37 N6 Cu6 -38.6(13) . . . . ?
C33 C32 C37 C36 6.9(16) . . . . ?
C33 C32 C37 N6 -176.1(10) . . . . ?
C33 C34 C35 C36 5.9(17) . . . . ?
C34 C35 C36 C37 -1.3(17) . . . . ?
C35 C36 C37 C32 -5.4(16) . . . . ?
C35 C36 C37 N6 177.6(10) . . . . ?
C36 C37 N6 C38 -40.3(14) . . . . ?
C36 C37 N6 Cu6 138.4(8) . . . . ?
C37 C32 C33 C34 -2.2(17) . . . . ?
C38 C39 C40 C41 -177.0(11) . . . . ?
C38 C39 C44 C43 177.3(10) . . . . ?
C38 C39 C44 O11 0.9(16) . . . . ?
C39 C38 N6 C37 175.3(9) . . . . ?
C39 C38 N6 Cu6 -3.4(15) . . . . ?
C39 C40 C41 C42 -0.6(19) . . . . ?
C39 C44 O11 Cu6 30.6(13) . . . . ?
C39 C44 O11 Cu7 -165.5(7) . . . . ?
C40 C39 C44 C43 -5.0(15) . . . . ?
C40 C39 C44 O11 178.6(9) . . . . ?
C40 C41 C42 C43 -4.2(18) . . . . ?
C41 C42 C43 C44 4.2(17) . . . . ?
C41 C42 C43 O12 -179.6(10) . . . . ?
C42 C43 C44 C39 0.4(15) . . . . ?
C42 C43 C44 O11 176.9(10) . . . . ?
C42 C43 O12 C45 -8.9(15) . . . . ?
C42 C43 O12 Cu7 169.8(9) . . . . ?
C43 C44 O11 Cu6 -145.9(8) . . . . ?
C43 C44 O11 Cu7 18.1(12) . . . . ?
C44 C39 C40 C41 5.2(17) . . . . ?
C44 C43 O12 C45 167.6(8) . . . . ?
C44 C43 O12 Cu7 -13.8(10) . . . . ?
C46 C47 C48 C49 178.8(12) . . . . ?
C46 C47 C52 C51 -179.9(11) . . . . ?
C46 C47 C52 N8 -0.7(18) . . . . ?
C46 N7 O13 Cu5 -8.0(11) . . . . ?
C46 N7 O13 Cu6 -162.0(8) . . . . ?
C47 C46 N7 O13 177.0(9) . . . . ?
C47 C46 N7 Cu7 -15.3(16) . . . . ?
C47 C46 O14 Cu5 -171.2(9) . . . . ?
C47 C48 C49 C50 2(2) . . . . ?
C47 C52 N8 C53 140.1(11) . . . . ?
C47 C52 N8 Cu7 -38.6(13) . . . . ?
C48 C47 C52 C51 2.0(18) . . . . ?
C48 C47 C52 N8 -178.8(11) . . . . ?
C48 C49 C50 C51 0(2) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 C51 C52 C47 -0.2(19) . . . . ?
C50 C51 C52 N8 -179.5(12) . . . . ?
C51 C52 N8 C53 -40.7(15) . . . . ?
C51 C52 N8 Cu7 140.6(9) . . . . ?
C52 C47 C48 C49 -3(2) . . . . ?
C53 C54 C55 C56 169.3(11) . . . . ?
C53 C54 C59 C58 -168.7(11) . . . . ?
C53 C54 C59 O15 9.2(18) . . . . ?
C54 C53 N8 C52 169.2(11) . . . . ?
C54 C53 N8 Cu7 -12.2(17) . . . . ?
C54 C55 C56 C57 2(2) . . . . ?
C54 C59 O15 Cu7 5.2(15) . . . . ?
C55 C54 C59 C58 5.0(17) . . . . ?
C55 C54 C59 O15 -177.1(11) . . . . ?
C55 C56 C57 C58 1(2) . . . . ?
C56 C57 C58 C59 -0.7(19) . . . . ?
C56 C57 C58 O16 -178.6(11) . . . . ?
C57 C58 C59 C54 -2.4(17) . . . . ?
C57 C58 C59 O15 179.7(11) . . . . ?
C57 C58 O16 C60 6.1(17) . . . . ?
C58 C59 O15 Cu7 -177.1(8) . . . . ?
C59 C54 C55 C56 -4.7(18) . . . . ?
C59 C58 O16 C60 -172.0(10) . . . . ?
C61 C62 C63 C64 178.1(10) . . . . ?
C61 C62 C67 C66 -178.4(10) . . . . ?
C61 C62 C67 N10 5.7(17) . . . . ?
C61 N9 O17 Cu9 6.9(10) . . . . ?
C61 N9 O17 Cu11 127.5(8) . . . . ?
C61 O18 Cu9 O17 7.3(7) . . . . ?
C61 O18 Cu9 O39 -163.3(7) . . . . ?
C62 C61 N9 O17 178.8(8) . . . . ?
C62 C61 N9 Cu10 -21.5(15) . . . . ?
C62 C61 O18 Cu9 174.6(7) . . . . ?
C62 C63 C64 C65 -0.1(16) . . . . ?
C62 C67 N10 C68 -157.6(10) . . . . ?
C62 C67 N10 Cu10 26.4(13) . . . . ?
C63 C62 C67 C66 -0.1(16) . . . . ?
C63 C62 C67 N10 -175.9(10) . . . . ?
C63 C64 C65 C66 1.1(16) . . . . ?
C64 C65 C66 C67 -1.6(17) . . . . ?
C65 C66 C67 C62 1.1(17) . . . . ?
C65 C66 C67 N10 177.0(10) . . . . ?
C66 C67 N10 C68 26.5(15) . . . . ?
C66 C67 N10 Cu10 -149.4(8) . . . . ?
C67 C62 C63 C64 -0.4(17) . . . . ?
C68 C69 C70 C71 -175.0(11) . . . . ?
C68 C69 C74 C73 175.1(10) . . . . ?
C68 C69 C74 O19 -9.7(18) . . . . ?
C69 C68 N10 C67 -165.3(10) . . . . ?
C69 C68 N10 Cu10 10.6(16) . . . . ?
C69 C70 C71 C72 1.6(19) . . . . ?
C69 C74 O19 Cu10 -5.3(15) . . . . ?
C70 C69 C74 C73 2.3(16) . . . . ?
C70 C69 C74 O19 177.6(11) . . . . ?
C70 C71 C72 C73 -2(2) . . . . ?
C71 C72 C73 C74 2.5(19) . . . . ?
C71 C72 C73 O20 -178.1(12) . . . . ?
C72 C73 C74 C69 -2.6(17) . . . . ?
C72 C73 C74 O19 -178.3(11) . . . . ?
C72 C73 O20 C75 0.6(19) . . . . ?
C73 C74 O19 Cu10 170.0(7) . . . . ?
C74 C69 C70 C71 -1.9(18) . . . . ?
C74 C73 O20 C75 180.0(11) . . . . ?
C74 O19 Cu10 N9 -88.6(13) . . . . ?
C74 O19 Cu10 N10 16.4(9) . . . . ?
C74 O19 Cu10 O23 -176.9(8) . . . . ?
C74 O19 Cu10 O24 109.2(8) . . . . ?
C76 C77 C78 C79 177.3(11) . . . . ?
C76 C77 C82 C81 -179.5(11) . . . . ?
C76 C77 C82 N12 0.3(17) . . . . ?
C76 N11 O21 Cu8 -0.1(10) . . . . ?
C76 N11 O21 Cu9 -174.0(7) . . . . ?
C76 O22 Cu8 O21 -0.9(7) . . . . ?
C76 O22 Cu8 O29 177.5(7) . . . . ?
C77 C76 N11 O21 179.4(9) . . . . ?
C77 C76 N11 Cu11 7.8(16) . . . . ?
C77 C76 O22 Cu8 -178.9(8) . . . . ?
C77 C78 C79 C80 3.2(18) . . . . ?
C77 C82 N12 C83 -148.0(10) . . . . ?
C77 C82 N12 Cu11 26.6(13) . . . . ?
C78 C77 C82 C81 -1.5(16) . . . . ?
C78 C77 C82 N12 178.4(10) . . . . ?
C78 C79 C80 C81 -2.9(18) . . . . ?
C79 C80 C81 C82 0.5(18) . . . . ?
C80 C81 C82 C77 1.7(18) . . . . ?
C80 C81 C82 N12 -178.1(10) . . . . ?
C81 C82 N12 C83 31.8(15) . . . . ?
C81 C82 N12 Cu11 -153.5(9) . . . . ?
C82 C77 C78 C79 -1.0(16) . . . . ?
C83 C84 C85 C86 -179.9(11) . . . . ?
C83 C84 C89 C88 -176.3(10) . . . . ?
C83 C84 C89 O23 3.2(17) . . . . ?
C84 C83 N12 C82 -169.8(10) . . . . ?
C84 C83 N12 Cu11 15.3(15) . . . . ?
C84 C85 C86 C87 -3.5(19) . . . . ?
C84 C89 O23 Cu10 167.9(8) . . . . ?
C84 C89 O23 Cu11 -35.2(13) . . . . ?
C85 C84 C89 C88 3.9(15) . . . . ?
C85 C84 C89 O23 -176.7(10) . . . . ?
C85 C86 C87 C88 3(2) . . . . ?
C86 C87 C88 C89 0.8(19) . . . . ?
C86 C87 C88 O24 -176.4(11) . . . . ?
C87 C88 C89 C84 -4.3(16) . . . . ?
C87 C88 C89 O23 176.2(10) . . . . ?
C87 C88 O24 C90 -25.5(16) . . . . ?
C87 C88 O24 Cu10 -164.6(10) . . . . ?
C88 C89 O23 Cu10 -12.7(12) . . . . ?
C88 C89 O23 Cu11 144.3(7) . . . . ?
C89 C84 C85 C86 -0.1(17) . . . . ?
C89 C88 O24 C90 157.2(9) . . . . ?
C89 C88 O24 Cu10 18.1(10) . . . . ?
C91 C92 C93 C94 174.8(11) . . . . ?
C91 C92 C97 C96 -172.3(10) . . . . ?
C91 C92 C97 N14 2.1(16) . . . . ?
C91 N13 O25 Cu12 -5.4(10) . . . . ?
C91 N13 O25 Cu14 -165.5(7) . . . . ?
C92 C91 N13 O25 176.7(8) . . . . ?
C92 C91 N13 Cu13 -19.7(16) . . . . ?
C92 C91 O26 Cu12 -170.8(7) . . . . ?
C92 C93 C94 C95 -0.8(18) . . . . ?
C92 C97 N14 C98 145.3(10) . . . . ?
C92 C97 N14 Cu13 -31.7(13) . . . . ?
C93 C92 C97 C96 6.1(16) . . . . ?
C93 C92 C97 N14 -179.5(10) . . . . ?
C93 C94 C95 C96 3(2) . . . . ?
C94 C95 C96 C97 -1(2) . . . . ?
C95 C96 C97 C92 -4.1(18) . . . . ?
C95 C96 C97 N14 -178.6(12) . . . . ?
C96 C97 N14 C98 -40.4(14) . . . . ?
C96 C97 N14 Cu13 142.6(9) . . . . ?
C97 C92 C93 C94 -3.7(17) . . . . ?
C98 C99 C100 C101 178.7(10) . . . . ?
C98 C99 C104 C103 -179.6(10) . . . . ?
C98 C99 C104 O27 4.3(17) . . . . ?
C99 C98 N14 C97 172.4(10) . . . . ?
C99 C98 N14 Cu13 -10.5(15) . . . . ?
C99 C100 C101 C102 -0.5(18) . . . . ?
C99 C104 O27 Cu13 -2.0(14) . . . . ?
C100 C99 C104 C103 -1.1(15) . . . . ?
C100 C99 C104 O27 -177.2(10) . . . . ?
C100 C101 C102 C103 1.8(19) . . . . ?
C101 C102 C103 C104 -2.8(18) . . . . ?
C101 C102 C103 O28 174.7(11) . . . . ?
C102 C103 C104 C99 2.4(16) . . . . ?
C102 C103 C104 O27 178.7(10) . . . . ?
C102 C103 O28 C105 3.8(17) . . . . ?
C103 C104 O27 Cu13 -178.1(7) . . . . ?
C104 C99 C100 C101 0.1(16) . . . . ?
C104 C103 O28 C105 -178.6(10) . . . . ?
C106 C107 C108 C109 174.7(11) . . . . ?
C106 C107 C112 C111 -176.3(10) . . . . ?
C106 C107 C112 N16 2.7(15) . . . . ?
C106 N15 O29 Cu8 -6.9(9) . . . . ?
C106 N15 O29 Cu12 -161.8(7) . . . . ?
C106 O30 Cu8 O21 170.8(7) . . . . ?
C106 O30 Cu8 O29 -7.6(7) . . . . ?
C107 C106 N15 O29 174.0(8) . . . . ?
C107 C106 N15 Cu14 -13.7(15) . . . . ?
C107 C106 O30 Cu8 -167.5(7) . . . . ?
C107 C108 C109 C110 3.0(18) . . . . ?
C107 C112 N16 C113 142.4(10) . . . . ?
C107 C112 N16 Cu14 -40.0(11) . . . . ?
C108 C107 C112 C111 2.7(15) . . . . ?
C108 C107 C112 N16 -178.3(9) . . . . ?
C108 C109 C110 C111 0.1(18) . . . . ?
C109 C110 C111 C112 -1.8(16) . . . . ?
C110 C111 C112 C107 0.3(15) . . . . ?
C110 C111 C112 N16 -178.7(9) . . . . ?
C111 C112 N16 C113 -38.6(14) . . . . ?
C111 C112 N16 Cu14 139.0(8) . . . . ?
C112 C107 C108 C109 -4.4(16) . . . . ?
C113 C114 C115 C116 -176.5(9) . . . . ?
C113 C114 C119 C118 175.8(9) . . . . ?
C113 C114 C119 O31 -1.2(15) . . . . ?
C114 C113 N16 C112 173.5(9) . . . . ?
C114 C113 N16 Cu14 -3.8(14) . . . . ?
C114 C115 C116 C117 -1.3(15) . . . . ?
C114 C119 O31 Cu13 -171.5(7) . . . . ?
C114 C119 O31 Cu14 35.4(12) . . . . ?
C115 C114 C119 C118 -3.6(14) . . . . ?
C115 C114 C119 O31 179.4(9) . . . . ?
C115 C116 C117 C118 0.3(16) . . . . ?
C116 C117 C118 C119 -0.9(15) . . . . ?
C116 C117 C118 O32 177.4(10) . . . . ?
C117 C118 C119 C114 2.5(14) . . . . ?
C117 C118 C119 O31 179.6(9) . . . . ?
C117 C118 O32 C120 -2.6(15) . . . . ?
C117 C118 O32 Cu13 171.0(9) . . . . ?
C118 C119 O31 Cu13 11.5(11) . . . . ?
C118 C119 O31 Cu14 -141.6(7) . . . . ?
C119 C114 C115 C116 3.0(14) . . . . ?
C119 C118 O32 C120 175.8(9) . . . . ?
C119 C118 O32 Cu13 -10.6(10) . . . . ?
N1 C1 C2 C3 159.4(10) . . . . ?
N1 C1 C2 C7 -21.6(18) . . . . ?
N1 C1 O2 Cu2 -7.4(13) . . . . ?
N1 O1 Cu2 O2 -9.6(6) . . . . ?
N1 O1 Cu2 O5 158.5(6) . . . . ?
N2 C8 C9 C10 -175.7(11) . . . . ?
N2 C8 C9 C14 5.5(17) . . . . ?
N3 C16 C17 C18 155.7(10) . . . . ?
N3 C16 C17 C22 -28.4(16) . . . . ?
N3 C16 O6 Cu1 9.3(13) . . . . ?
N4 C23 C24 C25 -168.3(10) . . . . ?
N4 C23 C24 C29 9.6(17) . . . . ?
N5 C31 C32 C33 -158.8(11) . . . . ?
N5 C31 C32 C37 17.9(17) . . . . ?
N5 C31 O10 Cu1 6.5(13) . . . . ?
N6 C38 C39 C40 166.5(10) . . . . ?
N6 C38 C39 C44 -15.8(17) . . . . ?
N7 C46 C47 C48 -152.4(12) . . . . ?
N7 C46 C47 C52 29.5(18) . . . . ?
N7 C46 O14 Cu5 1.1(14) . . . . ?
N7 O13 Cu5 O9 -160.4(7) . . . . ?
N7 O13 Cu5 O14 6.7(7) . . . . ?
N7 O13 Cu5 O36 107.2(7) . . . . ?
N7 O13 Cu5 O37 -42(2) . . . . ?
N8 C53 C54 C55 -179.0(12) . . . . ?
N8 C53 C54 C59 -5.2(19) . . . . ?
N9 C61 C62 C63 171.6(10) . . . . ?
N9 C61 C62 C67 -10.0(16) . . . . ?
N9 C61 O18 Cu9 -5.7(13) . . . . ?
N10 C68 C69 C70 179.3(11) . . . . ?
N10 C68 C69 C74 6.3(18) . . . . ?
N11 C76 C77 C78 163.2(10) . . . . ?
N11 C76 C77 C82 -18.7(18) . . . . ?
N11 C76 O22 Cu8 1.1(13) . . . . ?
N12 C83 C84 C85 -172.7(11) . . . . ?
N12 C83 C84 C89 7.5(18) . . . . ?
N13 C91 C92 C93 -154.0(11) . . . . ?
N13 C91 C92 C97 24.4(16) . . . . ?
N13 C91 O26 Cu12 7.5(13) . . . . ?
N13 O25 Cu12 O26 7.3(6) . . . . ?
N13 O25 Cu12 O29 -156.9(6) . . . . ?
N13 O25 Cu12 O42 112.7(6) . . . . ?
N14 C98 C99 C100 -175.5(10) . . . . ?
N14 C98 C99 C104 2.9(18) . . . . ?
N15 C106 C107 C108 -152.0(10) . . . . ?
N15 C106 C107 C112 27.0(16) . . . . ?
N15 C106 O30 Cu8 5.9(13) . . . . ?
N16 C113 C114 C115 163.0(10) . . . . ?
N16 C113 C114 C119 -16.5(16) . . . . ?
O2 C1 C2 C3 -16.9(16) . . . . ?
O2 C1 C2 C7 162.1(11) . . . . ?
O2 C1 N1 O1 -0.6(14) . . . . ?
O2 C1 N1 Cu3 -173.1(7) . . . . ?
O4 C13 C14 C9 179.0(9) . . . . ?
O4 C13 C14 O3 1.0(14) . . . . ?
O6 C16 C17 C18 -19.4(15) . . . . ?
O6 C16 C17 C22 156.4(10) . . . . ?
O6 C16 N3 O5 -1.3(14) . . . . ?
O6 C16 N3 Cu4 -164.2(7) . . . . ?
O8 C28 C29 C24 174.7(9) . . . . ?
O8 C28 C29 O7 -5.9(13) . . . . ?
O10 C31 C32 C33 19.4(15) . . . . ?
O10 C31 C32 C37 -163.9(10) . . . . ?
O10 C31 N5 O9 -2.4(14) . . . . ?
O10 C31 N5 Cu6 174.3(7) . . . . ?
O12 C43 C44 C39 -176.2(9) . . . . ?
O12 C43 C44 O11 0.3(14) . . . . ?
O14 C46 C47 C48 20.1(17) . . . . ?
O14 C46 C47 C52 -158.0(11) . . . . ?
O14 C46 N7 O13 4.6(16) . . . . ?
O14 C46 N7 Cu7 172.3(8) . . . . ?
O16 C58 C59 C54 175.8(10) . . . . ?
O16 C58 C59 O15 -2.1(16) . . . . ?
O18 C61 C62 C63 -8.8(14) . . . . ?
O18 C61 C62 C67 169.7(10) . . . . ?
O18 C61 N9 O17 -0.9(14) . . . . ?
O18 C61 N9 Cu10 158.8(8) . . . . ?
O20 C73 C74 C69 177.9(10) . . . . ?
O20 C73 C74 O19 2.2(15) . . . . ?
O22 C76 C77 C78 -16.8(15) . . . . ?
O22 C76 C77 C82 161.3(10) . . . . ?
O22 C76 N11 O21 -0.7(14) . . . . ?
O22 C76 N11 Cu11 -172.3(7) . . . . ?
O24 C88 C89 C84 173.2(9) . . . . ?
O24 C88 C89 O23 -6.2(13) . . . . ?
O26 C91 C92 C93 24.4(14) . . . . ?
O26 C91 C92 C97 -157.2(10) . . . . ?
O26 C91 N13 O25 -1.6(15) . . . . ?
O26 C91 N13 Cu13 162.0(8) . . . . ?
O28 C103 C104 C99 -175.4(9) . . . . ?
O28 C103 C104 O27 0.9(14) . . . . ?
O30 C106 C107 C108 21.3(15) . . . . ?
O30 C106 C107 C112 -159.7(9) . . . . ?
O30 C106 N15 O29 1.0(14) . . . . ?
O30 C106 N15 Cu14 173.2(7) . . . . ?
O32 C118 C119 C114 -176.0(9) . . . . ?
O32 C118 C119 O31 1.1(13) . . . . ?
Cu3 N1 O1 Cu2 -178.2(4) . . . . ?
Cu3 N1 O1 Cu4 -31.1(9) . . . . ?
Cu4 N3 O5 Cu1 158.0(4) . . . . ?
Cu4 N3 O5 Cu2 -34.9(8) . . . . ?
Cu4 O1 Cu2 O2 -157.5(4) . . . . ?
Cu4 O1 Cu2 O5 10.7(4) . . . . ?
Cu6 N5 O9 Cu1 -179.7(4) . . . . ?
Cu6 N5 O9 Cu5 18.2(9) . . . . ?
Cu6 O13 Cu5 O9 -7.1(5) . . . . ?
Cu6 O13 Cu5 O14 160.0(5) . . . . ?
Cu6 O13 Cu5 O36 -99.4(5) . . . . ?
Cu6 O13 Cu5 O37 111.5(17) . . . . ?
Cu6 O60B N20B O62B 85(4) . . . . ?
Cu6 O60B N20B O61B -81(2) . . . . ?
Cu7 N7 O13 Cu5 -177.4(4) . . . . ?
Cu7 N7 O13 Cu6 28.6(10) . . . . ?
Cu10 N9 O17 Cu9 -155.1(4) . . . . ?
Cu10 N9 O17 Cu11 -34.5(8) . . . . ?
Cu11 N11 O21 Cu8 172.7(4) . . . . ?
Cu11 N11 O21 Cu9 -1.2(8) . . . . ?
Cu13 N13 O25 Cu12 -171.9(4) . . . . ?
Cu13 N13 O25 Cu14 27.9(9) . . . . ?
Cu14 N15 O29 Cu8 -179.7(4) . . . . ?
Cu14 N15 O29 Cu12 25.5(8) . . . . ?
Cu14 O25 Cu12 O26 167.1(5) . . . . ?
Cu14 O25 Cu12 O29 2.9(5) . . . . ?
Cu14 O25 Cu12 O42 -87.5(4) . . . . ?

_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 -0.500 0.500 0.000 846.3 21.1 ?
2 0.390 0.788 0.197 21.6 0.5 ?
3 0.610 0.212 0.803 21.6 0.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH '
_chemical_properties_physical    Hygroscopic
_exptl_crystal_preparation       'Magnetic properties'
