# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_1-1-2
_database_code_depnum_ccdc_archive 'CCDC 1040530'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C58 H62 Cu4 N4 O11, 4(C2 H6 O)
;

_chemical_formula_sum            'C66 H86 Cu4 N4 O15'
_chemical_formula_weight         1429.54

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   24.5344(10)
_cell_length_b                   13.0252(4)
_cell_length_c                   22.7527(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.984(4)
_cell_angle_gamma                90
_cell_volume                     7023.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3631
_cell_measurement_theta_min      3.422
_cell_measurement_theta_max      27.897

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             2984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.259
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78686
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       w-scans
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            16990
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.953
_diffrn_reflns_theta_max         28.956
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8067
_reflns_number_gt                5487
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SHELXS-86
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+15.1958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8067
_refine_ls_number_parameters     386
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1321
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.05882(2) 0.70316(4) 0.23426(2) 0.04014(15) Uani 1 1 d . . . . .
Cu2 Cu 0.03956(2) 0.55012(3) 0.32319(2) 0.03672(14) Uani 1 1 d . . . . .
C1 C 0.11299(18) 0.8877(3) 0.1965(2) 0.0541(11) Uani 1 1 d . . . . .
C2 C 0.1255(2) 0.8735(4) 0.1414(2) 0.0692(14) Uani 1 1 d . . . . .
C3 C 0.1152(3) 0.9574(6) 0.1014(3) 0.103(2) Uani 1 1 d . . . . .
H3 H 0.1233 0.9526 0.0637 0.123 Uiso 1 1 calc R U . . .
C4 C 0.0932(3) 1.0463(6) 0.1178(5) 0.121(3) Uani 1 1 d . . . . .
H4 H 0.0862 1.1008 0.0905 0.145 Uiso 1 1 calc R U . . .
C5 C 0.0813(3) 1.0579(5) 0.1722(4) 0.111(3) Uani 1 1 d . . . . .
H5 H 0.0668 1.1200 0.1817 0.133 Uiso 1 1 calc R U . . .
C6 C 0.0903(2) 0.9788(4) 0.2138(3) 0.0758(16) Uani 1 1 d . . . . .
C7 C 0.16645(17) 0.8071(3) 0.28321(19) 0.0480(10) Uani 1 1 d . . . . .
H7 H 0.1909 0.8611 0.2818 0.058 Uiso 1 1 calc R U . . .
C8 C 0.18401(16) 0.7386(3) 0.33389(17) 0.0434(9) Uani 1 1 d . . . . .
C9 C 0.23783(17) 0.7569(4) 0.3740(2) 0.0536(11) Uani 1 1 d . . . . .
H9 H 0.2588 0.8124 0.3664 0.064 Uiso 1 1 calc R U . . .
C10 C 0.26046(18) 0.6962(4) 0.42381(19) 0.0568(12) Uani 1 1 d . . . . .
C11 C 0.3184(2) 0.7173(5) 0.4647(2) 0.0797(16) Uani 1 1 d . . . . .
H11A H 0.3453 0.6720 0.4543 0.120 Uiso 1 1 calc R U . . .
H11B H 0.3180 0.7060 0.5063 0.120 Uiso 1 1 calc R U . . .
H11C H 0.3287 0.7872 0.4597 0.120 Uiso 1 1 calc R U . . .
C12 C 0.22787(18) 0.6157(4) 0.43440(19) 0.0558(11) Uani 1 1 d . . . . .
H12 H 0.2423 0.5739 0.4680 0.067 Uiso 1 1 calc R U . . .
C13 C 0.17398(16) 0.5934(3) 0.39712(17) 0.0446(9) Uani 1 1 d . . . . .
C14 C 0.15166(15) 0.6551(3) 0.34517(16) 0.0384(8) Uani 1 1 d . . . . .
C15 C 0.14587(17) 0.5044(3) 0.41289(17) 0.0477(10) Uani 1 1 d . . . . .
H15 H 0.1666 0.4649 0.4450 0.057 Uiso 1 1 calc R U . . .
C16 C 0.07746(18) 0.3804(3) 0.41232(18) 0.0478(10) Uani 1 1 d . . . . .
C17 C 0.0654(2) 0.3831(4) 0.4690(2) 0.0611(12) Uani 1 1 d . . . . .
C18 C 0.0453(3) 0.2927(5) 0.4882(3) 0.0834(18) Uani 1 1 d . . . . .
H18 H 0.0367 0.2914 0.5257 0.100 Uiso 1 1 calc R U . . .
C19 C 0.0380(3) 0.2061(5) 0.4537(3) 0.0899(19) Uani 1 1 d . . . . .
H19 H 0.0246 0.1468 0.4680 0.108 Uiso 1 1 calc R U . . .
C20 C 0.0500(3) 0.2051(4) 0.3983(3) 0.0789(16) Uani 1 1 d . . . . .
H20 H 0.0451 0.1451 0.3754 0.095 Uiso 1 1 calc R U . . .
C21 C 0.0694(2) 0.2928(4) 0.3762(2) 0.0608(12) Uani 1 1 d . . . . .
C22 C 0.0816(3) 0.2928(4) 0.3145(2) 0.0795(16) Uani 1 1 d . . . . .
H22A H 0.0564 0.3394 0.2880 0.119 Uiso 1 1 calc R U . . .
H22B H 0.0764 0.2249 0.2976 0.119 Uiso 1 1 calc R U . . .
H22C H 0.1199 0.3142 0.3186 0.119 Uiso 1 1 calc R U . . .
C24 C 0.1486(3) 0.7747(5) 0.1260(2) 0.094(2) Uani 1 1 d . . . . .
H24A H 0.1849 0.7627 0.1536 0.142 Uiso 1 1 calc R U . . .
H24B H 0.1526 0.7778 0.0851 0.142 Uiso 1 1 calc R U . . .
H24C H 0.1234 0.7199 0.1293 0.142 Uiso 1 1 calc R U . . .
C31 C -0.06943(19) 0.4719(3) 0.32782(17) 0.0485(10) Uani 1 1 d . . . . .
C32 C -0.0985(2) 0.3782(4) 0.3446(3) 0.0782(16) Uani 1 1 d . . . . .
H32A H -0.1332 0.3983 0.3532 0.117 Uiso 1 1 calc R U . . .
H32B H -0.0744 0.3462 0.3798 0.117 Uiso 1 1 calc R U . . .
H32C H -0.1062 0.3305 0.3112 0.117 Uiso 1 1 calc R U . . .
C23 C 0.0740(3) 0.4776(5) 0.5076(2) 0.0838(17) Uani 1 1 d . . . . .
H23A H 0.0527 0.4720 0.5374 0.126 Uiso 1 1 calc R U . . .
H23B H 0.0614 0.5366 0.4824 0.126 Uiso 1 1 calc R U . . .
H23C H 0.1133 0.4850 0.5277 0.126 Uiso 1 1 calc R U . . .
C41 C 0.02099(18) 0.7611(4) 0.37532(19) 0.0507(10) Uani 1 1 d . . . . .
C42 C 0.0473(2) 0.8454(4) 0.4187(2) 0.0750(15) Uani 1 1 d . . . . .
H42A H 0.0582 0.8188 0.4594 0.112 Uiso 1 1 calc R U . . .
H42B H 0.0206 0.9000 0.4164 0.112 Uiso 1 1 calc R U . . .
H42C H 0.0801 0.8713 0.4078 0.112 Uiso 1 1 calc R U . . .
C51 C 0.2393(4) 0.5540(6) 0.2392(4) 0.125(3) Uiso 1 1 d . . . . .
H51A H 0.2289 0.6206 0.2520 0.150 Uiso 1 1 calc R U . . .
H51B H 0.2790 0.5565 0.2398 0.150 Uiso 1 1 calc R U . . .
C52 C 0.2309(5) 0.4763(8) 0.2818(4) 0.171(4) Uiso 1 1 d . . . . .
H52A H 0.2534 0.4925 0.3219 0.257 Uiso 1 1 calc R U . . .
H52B H 0.1918 0.4745 0.2819 0.257 Uiso 1 1 calc R U . . .
H52C H 0.2418 0.4104 0.2697 0.257 Uiso 1 1 calc R U . . .
C61 C 0.2818(5) 0.6115(11) 0.0807(6) 0.224(6) Uiso 1 1 d D . . . .
H61A H 0.2744 0.6764 0.0980 0.269 Uiso 1 1 calc R U . A 1
H61B H 0.3098 0.5743 0.1112 0.269 Uiso 1 1 calc DR U . A 1
C62 C 0.3008(8) 0.6277(15) 0.0306(8) 0.339(10) Uiso 1 1 d D . . . .
H62A H 0.3350 0.6672 0.0415 0.508 Uiso 1 1 calc R U . . .
H62B H 0.3080 0.5630 0.0140 0.508 Uiso 1 1 calc R U . . .
H62C H 0.2727 0.6646 0.0009 0.508 Uiso 1 1 calc R U . . .
O8B O 0.2309(8) 0.5524(16) 0.0619(8) 0.131(3) Uiso 0.45(2) 1 d D U P B 1
H8B H 0.2124 0.5590 0.0870 0.197 Uiso 0.45(2) 1 calc R U P B 1
O8A O 0.2494(7) 0.5150(12) 0.0798(7) 0.131(3) Uiso 0.55(2) 1 d D U P B 2
H8A H 0.2306 0.5189 0.1047 0.197 Uiso 0.55(2) 1 calc DR U P B 2
C25 C 0.0763(3) 0.9889(4) 0.2731(3) 0.098(2) Uani 1 1 d . . . . .
H25A H 0.0558 1.0516 0.2736 0.147 Uiso 1 1 calc R U . . .
H25B H 0.1104 0.9901 0.3053 0.147 Uiso 1 1 calc R U . . .
H25C H 0.0535 0.9317 0.2788 0.147 Uiso 1 1 calc R U . . .
N1 N 0.12114(14) 0.8035(2) 0.23936(15) 0.0437(8) Uani 1 1 d . . . . .
N2 N 0.09544(14) 0.4731(2) 0.38775(13) 0.0418(7) Uani 1 1 d . . . . .
O2 O 0.10229(10) 0.6342(2) 0.30831(11) 0.0413(6) Uani 1 1 d . . . . .
O1 O 0.0000 0.6196(3) 0.2500 0.0331(7) Uani 1 2 d S T P . .
O3 O -0.01958(12) 0.4548(2) 0.32538(14) 0.0531(7) Uani 1 1 d . . . . .
O4 O -0.09439(13) 0.5552(2) 0.31809(15) 0.0599(8) Uani 1 1 d . . . . .
O5 O 0.02999(16) 0.6706(3) 0.39269(13) 0.0694(9) Uani 1 1 d . . . . .
O6 O -0.00801(13) 0.7894(2) 0.32413(13) 0.0594(8) Uani 1 1 d . . . . .
O7 O 0.2072(2) 0.5341(4) 0.1797(3) 0.1163(16) Uiso 1 1 d D . . . .
H7A H 0.1805(18) 0.579(4) 0.174(4) 0.174 Uiso 1 1 d D 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 O1 1.9142(19) . ?
Cu1 O6 1.930(3) 2 ?
Cu1 O2 1.963(2) . ?
Cu1 N1 1.991(3) . ?
Cu1 Cu2 2.9640(6) . ?
Cu2 O3 1.920(3) . ?
Cu2 O1 1.9228(16) . ?
Cu2 O2 1.988(3) . ?
Cu2 N2 2.001(3) . ?
Cu2 O5 2.283(3) . ?
C1 C2 1.379(7) . ?
C1 C6 1.410(7) . ?
C1 N1 1.446(5) . ?
C2 C3 1.402(8) . ?
C2 C24 1.485(8) . ?
C3 C4 1.371(11) . ?
C4 C5 1.352(11) . ?
C5 C6 1.378(8) . ?
C6 C25 1.481(8) . ?
C7 N1 1.288(5) . ?
C7 C8 1.433(6) . ?
C8 C14 1.409(5) . ?
C8 C9 1.418(5) . ?
C9 C10 1.375(6) . ?
C10 C12 1.378(7) . ?
C10 C11 1.509(6) . ?
C12 C13 1.404(6) . ?
C13 C14 1.417(5) . ?
C13 C15 1.441(6) . ?
C14 O2 1.311(4) . ?
C15 N2 1.288(5) . ?
C16 C21 1.390(6) . ?
C16 C17 1.396(6) . ?
C16 N2 1.447(5) . ?
C17 C18 1.391(7) . ?
C17 C23 1.495(7) . ?
C18 C19 1.359(8) . ?
C19 C20 1.367(8) . ?
C20 C21 1.382(7) . ?
C21 C22 1.510(7) . ?
C31 O4 1.237(5) . ?
C31 O3 1.259(5) . ?
C31 C32 1.512(6) . ?
C41 O5 1.244(5) . ?
C41 O6 1.253(5) . ?
C41 C42 1.506(6) . ?
C51 O7 1.403(9) . ?
C51 C52 1.453(11) . ?
C61 C62 1.353(14) . ?
C61 O8B 1.436(14) . ?
C61 O8A 1.484(13) . ?
O1 Cu1 1.9141(19) 2 ?
O1 Cu2 1.9229(16) 2 ?
O6 Cu1 1.930(3) 2 ?

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 O6 94.34(11) . 2 ?
O1 Cu1 O2 81.24(8) . . ?
O6 Cu1 O2 165.47(13) 2 . ?
O1 Cu1 N1 165.21(11) . . ?
O6 Cu1 N1 90.46(13) 2 . ?
O2 Cu1 N1 90.67(12) . . ?
O1 Cu1 Cu2 39.53(4) . . ?
O6 Cu1 Cu2 132.27(10) 2 . ?
O2 Cu1 Cu2 41.71(7) . . ?
N1 Cu1 Cu2 131.06(9) . . ?
O3 Cu2 O1 96.38(10) . . ?
O3 Cu2 O2 169.78(12) . . ?
O1 Cu2 O2 80.39(8) . . ?
O3 Cu2 N2 92.03(13) . . ?
O1 Cu2 N2 165.56(10) . . ?
O2 Cu2 N2 89.29(12) . . ?
O3 Cu2 O5 102.29(13) . . ?
O1 Cu2 O5 99.04(11) . . ?
O2 Cu2 O5 87.82(12) . . ?
N2 Cu2 O5 90.56(12) . . ?
O3 Cu2 Cu1 135.04(9) . . ?
O1 Cu2 Cu1 39.32(5) . . ?
O2 Cu2 Cu1 41.08(7) . . ?
N2 Cu2 Cu1 129.69(10) . . ?
O5 Cu2 Cu1 94.22(9) . . ?
C2 C1 C6 124.3(5) . . ?
C2 C1 N1 119.2(4) . . ?
C6 C1 N1 116.5(4) . . ?
C1 C2 C3 116.2(6) . . ?
C1 C2 C24 121.3(5) . . ?
C3 C2 C24 122.5(6) . . ?
C4 C3 C2 119.9(7) . . ?
C5 C4 C3 122.6(6) . . ?
C4 C5 C6 120.7(7) . . ?
C5 C6 C1 116.3(6) . . ?
C5 C6 C25 121.6(6) . . ?
C1 C6 C25 122.0(5) . . ?
N1 C7 C8 128.3(4) . . ?
C14 C8 C9 119.1(4) . . ?
C14 C8 C7 124.1(3) . . ?
C9 C8 C7 116.8(4) . . ?
C10 C9 C8 123.0(4) . . ?
C9 C10 C12 116.9(4) . . ?
C9 C10 C11 121.3(5) . . ?
C12 C10 C11 121.8(4) . . ?
C10 C12 C13 123.4(4) . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 C15 116.9(4) . . ?
C14 C13 C15 123.9(3) . . ?
O2 C14 C8 120.9(3) . . ?
O2 C14 C13 120.7(3) . . ?
C8 C14 C13 118.4(3) . . ?
N2 C15 C13 127.6(4) . . ?
C21 C16 C17 122.4(4) . . ?
C21 C16 N2 117.9(4) . . ?
C17 C16 N2 119.6(4) . . ?
C18 C17 C16 116.5(5) . . ?
C18 C17 C23 121.3(5) . . ?
C16 C17 C23 122.2(4) . . ?
C19 C18 C17 121.7(5) . . ?
C18 C19 C20 120.9(5) . . ?
C19 C20 C21 120.3(6) . . ?
C20 C21 C16 118.2(5) . . ?
C20 C21 C22 120.6(5) . . ?
C16 C21 C22 121.2(4) . . ?
O4 C31 O3 126.1(4) . . ?
O4 C31 C32 120.6(4) . . ?
O3 C31 C32 113.2(4) . . ?
O5 C41 O6 125.8(4) . . ?
O5 C41 C42 118.2(4) . . ?
O6 C41 C42 116.0(4) . . ?
O7 C51 C52 111.9(7) . . ?
C62 C61 O8B 107.2(14) . . ?
C62 C61 O8A 114.9(14) . . ?
C7 N1 C1 115.8(3) . . ?
C7 N1 Cu1 124.4(3) . . ?
C1 N1 Cu1 119.2(3) . . ?
C15 N2 C16 116.5(3) . . ?
C15 N2 Cu2 124.4(3) . . ?
C16 N2 Cu2 118.9(3) . . ?
C14 O2 Cu1 131.4(2) . . ?
C14 O2 Cu2 129.3(2) . . ?
Cu1 O2 Cu2 97.22(11) . . ?
Cu1 O1 Cu1 110.66(16) 2 . ?
Cu1 O1 Cu2 109.98(2) 2 . ?
Cu1 O1 Cu2 101.15(2) . . ?
Cu1 O1 Cu2 101.15(2) 2 2 ?
Cu1 O1 Cu2 109.99(2) . 2 ?
Cu2 O1 Cu2 123.88(17) . 2 ?
C31 O3 Cu2 129.5(3) . . ?
C41 O5 Cu2 118.2(3) . . ?
C41 O6 Cu1 125.4(3) . 2 ?

_refine_diff_density_max         0.849
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.077

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
####################################################################### 
# 
# 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_1-2-2
_database_code_depnum_ccdc_archive 'CCDC 1040531'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C74 H94 Cu4 N4 O11, C2 N
;
_chemical_formula_sum            'C76 H94 Cu4 N5 O11'
_chemical_formula_weight         1507.72

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'

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

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

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

_cell_length_a                   20.028(11)
_cell_length_b                   15.1113(5)
_cell_length_c                   25.249(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.68(4)
_cell_angle_gamma                90
_cell_volume                     7554(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    661
_cell_measurement_theta_min      3.4100
_cell_measurement_theta_max      27.4840

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             3156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.171
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83987
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            43429
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.956
_diffrn_reflns_theta_max         28.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17557
_reflns_number_gt                12505
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SHELXS-86
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+3.7236P] 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         17557
_refine_ls_number_parameters     859
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38339(14) 0.41946(18) 0.67447(11) 0.0352(6) Uani 1 1 d . . . . .
C2 C 0.38881(15) 0.3770(2) 0.72367(12) 0.0422(7) Uani 1 1 d . . . . .
C3 C 0.33519(18) 0.3241(2) 0.73335(14) 0.0570(9) Uani 1 1 d . . . . .
H3 H 0.3381 0.2932 0.7655 0.068 Uiso 1 1 calc R U . . .
C4 C 0.27767(18) 0.3168(2) 0.69600(15) 0.0641(10) Uani 1 1 d . . . . .
H4 H 0.2420 0.2815 0.7031 0.077 Uiso 1 1 calc R U . . .
C5 C 0.27303(16) 0.3615(2) 0.64848(14) 0.0560(9) Uani 1 1 d . . . . .
H5 H 0.2337 0.3566 0.6239 0.067 Uiso 1 1 calc R U . . .
C6 C 0.32546(15) 0.4141(2) 0.63590(12) 0.0444(7) Uani 1 1 d . . . . .
C7 C 0.48255(13) 0.42977(18) 0.63902(10) 0.0351(6) Uani 1 1 d . . . . .
H7 H 0.4688 0.3740 0.6262 0.042 Uiso 1 1 calc R U . . .
C8 C 0.58287(13) 0.53146(17) 0.65378(10) 0.0295(6) Uani 1 1 d . . . . .
C9 C 0.54799(13) 0.45841(18) 0.62821(10) 0.0321(6) Uani 1 1 d . . . . .
C10 C 0.57897(14) 0.40594(19) 0.59348(11) 0.0388(7) Uani 1 1 d . . . . .
H10 H 0.5554 0.3576 0.5774 0.047 Uiso 1 1 calc R U . . .
C11 C 0.64267(15) 0.4224(2) 0.58197(11) 0.0409(7) Uani 1 1 d . . . . .
C12 C 0.67293(18) 0.3662(2) 0.54189(14) 0.0624(10) Uani 1 1 d . . . . .
H12A H 0.7175 0.3873 0.5390 0.094 Uiso 1 1 calc R U . . .
H12B H 0.6755 0.3058 0.5537 0.094 Uiso 1 1 calc R U . . .
H12C H 0.6450 0.3699 0.5075 0.094 Uiso 1 1 calc R U . . .
C13 C 0.67698(14) 0.4928(2) 0.60799(11) 0.0390(7) Uani 1 1 d . . . . .
H13 H 0.7206 0.5045 0.6014 0.047 Uiso 1 1 calc R U . . .
C14 C 0.64952(13) 0.54763(18) 0.64376(10) 0.0318(6) Uani 1 1 d . . . . .
C15 C 0.69037(13) 0.62092(19) 0.66640(11) 0.0359(6) Uani 1 1 d . . . . .
H15 H 0.7324 0.6264 0.6552 0.043 Uiso 1 1 calc R U . . .
C16 C 0.72373(13) 0.75266(19) 0.71070(11) 0.0361(6) Uani 1 1 d . . . . .
C17 C 0.71591(15) 0.8250(2) 0.67587(12) 0.0437(7) Uani 1 1 d . . . . .
C18 C 0.75913(18) 0.8964(2) 0.68828(15) 0.0605(9) Uani 1 1 d . . . . .
H18 H 0.7549 0.9457 0.6660 0.073 Uiso 1 1 calc R U . . .
C19 C 0.80795(18) 0.8957(2) 0.73266(16) 0.0654(10) Uani 1 1 d . . . . .
H19 H 0.8362 0.9444 0.7403 0.078 Uiso 1 1 calc R U . . .
C20 C 0.81526(18) 0.8235(3) 0.76580(15) 0.0621(10) Uani 1 1 d . . . . .
H20 H 0.8487 0.8236 0.7957 0.074 Uiso 1 1 calc R U . . .
C21 C 0.77331(15) 0.7495(2) 0.75551(12) 0.0465(8) Uani 1 1 d . . . . .
C22 C 0.78438(19) 0.6685(3) 0.79064(14) 0.0652(10) Uani 1 1 d . . . . .
H22 H 0.7456 0.6291 0.7808 0.078 Uiso 1 1 calc R U . . .
C23 C 0.8464(3) 0.6196(3) 0.7802(2) 0.132(2) Uani 1 1 d . . . . .
H23A H 0.8430 0.6070 0.7427 0.198 Uiso 1 1 calc R U . . .
H23B H 0.8856 0.6554 0.7913 0.198 Uiso 1 1 calc R U . . .
H23C H 0.8503 0.5652 0.8001 0.198 Uiso 1 1 calc R U . . .
C24 C 0.7891(3) 0.6883(4) 0.84866(18) 0.118(2) Uani 1 1 d . . . . .
H24A H 0.7493 0.7196 0.8550 0.177 Uiso 1 1 calc R U . . .
H24B H 0.7928 0.6340 0.8686 0.177 Uiso 1 1 calc R U . . .
H24C H 0.8282 0.7243 0.8599 0.177 Uiso 1 1 calc R U . . .
C25 C 0.66372(18) 0.8253(2) 0.62534(13) 0.0551(9) Uani 1 1 d . . . . .
H25 H 0.6304 0.7793 0.6295 0.066 Uiso 1 1 calc R U . . .
C26 C 0.6263(2) 0.9115(2) 0.61562(15) 0.0671(10) Uani 1 1 d . . . . .
H26A H 0.5943 0.9073 0.5833 0.101 Uiso 1 1 calc R U . . .
H26B H 0.6029 0.9240 0.6452 0.101 Uiso 1 1 calc R U . . .
H26C H 0.6578 0.9582 0.6121 0.101 Uiso 1 1 calc R U . . .
C27 C 0.6973(2) 0.8006(3) 0.57645(16) 0.0884(14) Uani 1 1 d . . . . .
H27A H 0.7210 0.7455 0.5831 0.133 Uiso 1 1 calc R U . . .
H27B H 0.6633 0.7947 0.5455 0.133 Uiso 1 1 calc R U . . .
H27C H 0.7286 0.8462 0.5702 0.133 Uiso 1 1 calc R U . . .
C29 C 0.31938(16) 0.4614(2) 0.58269(13) 0.0515(8) Uani 1 1 d . . . . .
H29 H 0.3490 0.5133 0.5873 0.062 Uiso 1 1 calc R U . . .
C30 C 0.24736(18) 0.4938(3) 0.56332(16) 0.0728(11) Uani 1 1 d . . . . .
H30A H 0.2459 0.5233 0.5295 0.109 Uiso 1 1 calc R U . . .
H30B H 0.2171 0.4442 0.5592 0.109 Uiso 1 1 calc R U . . .
H30C H 0.2339 0.5342 0.5891 0.109 Uiso 1 1 calc R U . . .
C31 C 0.3429(2) 0.4022(3) 0.53969(15) 0.0829(13) Uani 1 1 d . . . . .
H31A H 0.3386 0.4338 0.5064 0.124 Uiso 1 1 calc R U . . .
H31B H 0.3893 0.3861 0.5506 0.124 Uiso 1 1 calc R U . . .
H31C H 0.3156 0.3497 0.5353 0.124 Uiso 1 1 calc R U . . .
C32 C 0.45090(17) 0.3865(2) 0.76553(12) 0.0558(9) Uani 1 1 d . . . . .
H32 H 0.4754 0.4390 0.7562 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4976(2) 0.3076(3) 0.76421(17) 0.0892(15) Uani 1 1 d . . . . .
H33A H 0.5366 0.3149 0.7910 0.134 Uiso 1 1 calc R U . . .
H33B H 0.4742 0.2544 0.7713 0.134 Uiso 1 1 calc R U . . .
H33C H 0.5115 0.3036 0.7295 0.134 Uiso 1 1 calc R U . . .
C34 C 0.4328(2) 0.4019(3) 0.82152(13) 0.0760(12) Uani 1 1 d . . . . .
H34A H 0.4735 0.4076 0.8468 0.114 Uiso 1 1 calc R U . . .
H34B H 0.4067 0.4552 0.8215 0.114 Uiso 1 1 calc R U . . .
H34C H 0.4070 0.3527 0.8314 0.114 Uiso 1 1 calc R U . . .
C40 C 0.38748(14) 0.93083(19) 0.61784(10) 0.0355(6) Uani 1 1 d . . . . .
C41 C 0.40947(16) 1.0029(2) 0.58972(12) 0.0474(8) Uani 1 1 d . . . . .
C42 C 0.3814(2) 1.0108(3) 0.53602(13) 0.0724(12) Uani 1 1 d . . . . .
H42 H 0.3944 1.0580 0.5162 0.087 Uiso 1 1 calc R U . . .
C43 C 0.3356(2) 0.9518(3) 0.51168(14) 0.0847(14) Uani 1 1 d . . . . .
H43 H 0.3186 0.9585 0.4755 0.102 Uiso 1 1 calc R U . . .
C44 C 0.31417(18) 0.8825(3) 0.53978(13) 0.0655(10) Uani 1 1 d . . . . .
H44 H 0.2824 0.8430 0.5227 0.079 Uiso 1 1 calc R U . . .
C45 C 0.33971(14) 0.8705(2) 0.59391(11) 0.0404(7) Uani 1 1 d . . . . .
C46 C 0.39768(14) 0.97706(18) 0.70607(10) 0.0356(6) Uani 1 1 d . . . . .
H46 H 0.3758 1.0268 0.6901 0.043 Uiso 1 1 calc R U . . .
C47 C 0.42561(12) 0.89897(17) 0.79488(10) 0.0291(6) Uani 1 1 d . . . . .
C48 C 0.41052(13) 0.97715(18) 0.76408(10) 0.0323(6) Uani 1 1 d . . . . .
C49 C 0.40079(14) 1.05727(19) 0.78945(11) 0.0374(6) Uani 1 1 d . . . . .
H49 H 0.3909 1.1075 0.7685 0.045 Uiso 1 1 calc R U . . .
C50 C 0.40528(15) 1.06501(19) 0.84436(11) 0.0406(7) Uani 1 1 d . . . . .
C51 C 0.3948(2) 1.1533(2) 0.87088(13) 0.0613(10) Uani 1 1 d . . . . .
H51A H 0.3871 1.1987 0.8440 0.092 Uiso 1 1 calc R U . . .
H51B H 0.3565 1.1494 0.8894 0.092 Uiso 1 1 calc R U . . .
H51C H 0.4343 1.1677 0.8959 0.092 Uiso 1 1 calc R U . . .
C52 C 0.41739(15) 0.98847(19) 0.87375(11) 0.0394(7) Uani 1 1 d . . . . .
H52 H 0.4190 0.9917 0.9107 0.047 Uiso 1 1 calc R U . . .
C53 C 0.42737(13) 0.90644(18) 0.85114(10) 0.0324(6) Uani 1 1 d . . . . .
C54 C 0.44111(14) 0.83325(19) 0.88766(10) 0.0361(6) Uani 1 1 d . . . . .
H54 H 0.4369 0.8455 0.9231 0.043 Uiso 1 1 calc R U . . .
C55 C 0.47557(15) 0.70181(18) 0.92733(10) 0.0370(7) Uani 1 1 d . . . . .
C56 C 0.42573(17) 0.6518(2) 0.94630(12) 0.0479(8) Uani 1 1 d . . . . .
C57 C 0.4454(2) 0.6066(3) 0.99476(14) 0.0688(11) Uani 1 1 d . . . . .
H57 H 0.4138 0.5721 1.0088 0.083 Uiso 1 1 calc R U . . .
C58 C 0.5098(3) 0.6120(3) 1.02179(15) 0.0815(13) Uani 1 1 d . . . . .
H58 H 0.5214 0.5814 1.0538 0.098 Uiso 1 1 calc R U . . .
C59 C 0.5573(2) 0.6622(3) 1.00206(13) 0.0704(11) Uani 1 1 d . . . . .
H59 H 0.6008 0.6654 1.0210 0.085 Uiso 1 1 calc R U . . .
C60 C 0.54170(17) 0.7085(2) 0.95408(11) 0.0494(8) Uani 1 1 d . . . . .
C61 C 0.59373(17) 0.7668(3) 0.93385(13) 0.0642(10) Uani 1 1 d . . . . .
H61 H 0.5782 0.7780 0.8957 0.077 Uiso 1 1 calc R U . . .
C62 C 0.6627(2) 0.7235(4) 0.9385(2) 0.1099(18) Uani 1 1 d . . . . .
H62A H 0.6937 0.7632 0.9252 0.165 Uiso 1 1 calc R U . . .
H62B H 0.6787 0.7101 0.9754 0.165 Uiso 1 1 calc R U . . .
H62C H 0.6593 0.6699 0.9179 0.165 Uiso 1 1 calc R U . . .
C63 C 0.6000(2) 0.8558(3) 0.96207(19) 0.1008(15) Uani 1 1 d . . . . .
H63A H 0.6334 0.8910 0.9483 0.151 Uiso 1 1 calc R U . . .
H63B H 0.5573 0.8858 0.9560 0.151 Uiso 1 1 calc R U . . .
H63C H 0.6134 0.8469 0.9998 0.151 Uiso 1 1 calc R U . . .
C64 C 0.35332(18) 0.6478(2) 0.91901(13) 0.0585(9) Uani 1 1 d . . . . .
H64 H 0.3508 0.6773 0.8842 0.070 Uiso 1 1 calc R U . . .
C65 C 0.3285(2) 0.5534(3) 0.90899(19) 0.0946(15) Uani 1 1 d . . . . .
H65A H 0.2824 0.5541 0.8917 0.142 Uiso 1 1 calc R U . . .
H65B H 0.3560 0.5237 0.8865 0.142 Uiso 1 1 calc R U . . .
H65C H 0.3313 0.5226 0.9425 0.142 Uiso 1 1 calc R U . . .
C66 C 0.3072(2) 0.6979(3) 0.95190(18) 0.0882(14) Uani 1 1 d . . . . .
H66A H 0.2614 0.6947 0.9341 0.132 Uiso 1 1 calc R U . . .
H66B H 0.3102 0.6716 0.9868 0.132 Uiso 1 1 calc R U . . .
H66C H 0.3210 0.7587 0.9554 0.132 Uiso 1 1 calc R U . . .
C67 C 0.4607(2) 1.0704(2) 0.61390(14) 0.0637(10) Uani 1 1 d . . . . .
H67 H 0.4835 1.0472 0.6481 0.076 Uiso 1 1 calc R U . . .
C68 C 0.4265(3) 1.1585(3) 0.6249(2) 0.1107(18) Uani 1 1 d . . . . .
H68A H 0.4602 1.2001 0.6402 0.166 Uiso 1 1 calc R U . . .
H68B H 0.4030 1.1817 0.5919 0.166 Uiso 1 1 calc R U . . .
H68C H 0.3950 1.1485 0.6494 0.166 Uiso 1 1 calc R U . . .
C69 C 0.5144(2) 1.0893(3) 0.57805(18) 0.0919(15) Uani 1 1 d . . . . .
H69A H 0.5458 1.1325 0.5950 0.138 Uiso 1 1 calc R U . . .
H69B H 0.5381 1.0356 0.5726 0.138 Uiso 1 1 calc R U . . .
H69C H 0.4930 1.1116 0.5441 0.138 Uiso 1 1 calc R U . . .
C70 C 0.31283(15) 0.7977(2) 0.62575(11) 0.0411(7) Uani 1 1 d . . . . .
H70 H 0.3507 0.7763 0.6517 0.049 Uiso 1 1 calc R U . . .
C71 C 0.2601(2) 0.8335(3) 0.65756(17) 0.0768(12) Uani 1 1 d . . . . .
H71A H 0.2437 0.7863 0.6775 0.115 Uiso 1 1 calc R U . . .
H71B H 0.2801 0.8784 0.6818 0.115 Uiso 1 1 calc R U . . .
H71C H 0.2233 0.8585 0.6335 0.115 Uiso 1 1 calc R U . . .
C72 C 0.28426(17) 0.7182(2) 0.59318(14) 0.0583(9) Uani 1 1 d . . . . .
H72A H 0.2684 0.6754 0.6165 0.088 Uiso 1 1 calc R U . . .
H72B H 0.2474 0.7368 0.5667 0.088 Uiso 1 1 calc R U . . .
H72C H 0.3189 0.6922 0.5757 0.088 Uiso 1 1 calc R U . . .
C80 C 0.57855(16) 0.57329(19) 0.83424(11) 0.0396(7) Uani 1 1 d . . . . .
C81 C 0.60313(18) 0.5051(2) 0.87640(14) 0.0651(10) Uani 1 1 d . . . . .
H81A H 0.5709 0.4994 0.9007 0.098 Uiso 1 1 calc R U . . .
H81B H 0.6083 0.4492 0.8595 0.098 Uiso 1 1 calc R U . . .
H81C H 0.6458 0.5235 0.8958 0.098 Uiso 1 1 calc R U . . .
C82 C 0.60071(15) 0.8609(2) 0.77063(12) 0.0418(7) Uani 1 1 d . . . . .
C83 C 0.6359(2) 0.9259(3) 0.81059(15) 0.0806(13) Uani 1 1 d . . . . .
H83A H 0.6666 0.8948 0.8371 0.121 Uiso 1 1 calc R U . . .
H83B H 0.6605 0.9678 0.7925 0.121 Uiso 1 1 calc R U . . .
H83C H 0.6030 0.9566 0.8277 0.121 Uiso 1 1 calc R U . . .
C84 C 0.34187(14) 0.61268(19) 0.74825(12) 0.0377(6) Uani 1 1 d . . . . .
C85 C 0.26901(15) 0.5852(3) 0.74592(14) 0.0616(10) Uani 1 1 d . . . . .
H85A H 0.2523 0.5629 0.7108 0.092 Uiso 1 1 calc R U . . .
H85B H 0.2659 0.5398 0.7720 0.092 Uiso 1 1 calc R U . . .
H85C H 0.2426 0.6353 0.7534 0.092 Uiso 1 1 calc R U . . .
C86 C 0.47447(15) 0.7201(2) 0.59998(11) 0.0400(7) Uani 1 1 d . . . . .
C87 C 0.4955(2) 0.7280(3) 0.54544(13) 0.0807(13) Uani 1 1 d . . . . .
H87A H 0.5199 0.7823 0.5434 0.121 Uiso 1 1 calc R U . . .
H87B H 0.5240 0.6790 0.5396 0.121 Uiso 1 1 calc R U . . .
H87C H 0.4561 0.7279 0.5185 0.121 Uiso 1 1 calc R U . . .
N1 N 0.44100(11) 0.47127(14) 0.66399(8) 0.0312(5) Uani 1 1 d . . . . .
N2 N 0.67644(11) 0.67969(15) 0.69998(9) 0.0326(5) Uani 1 1 d . . . . .
N3 N 0.41268(11) 0.91710(15) 0.67392(8) 0.0313(5) Uani 1 1 d . . . . .
N4 N 0.45825(11) 0.75403(15) 0.87847(8) 0.0308(5) Uani 1 1 d . . . . .
O1 O 0.49379(8) 0.69626(11) 0.73378(6) 0.0258(4) Uani 1 1 d . . . . .
O2 O 0.55472(9) 0.58231(12) 0.68636(7) 0.0355(4) Uani 1 1 d . . . . .
O3 O 0.43571(10) 0.82368(12) 0.77220(7) 0.0335(4) Uani 1 1 d . . . . .
O4 O 0.61377(10) 0.58897(14) 0.79974(8) 0.0499(5) Uani 1 1 d . . . . .
O5 O 0.52196(10) 0.60800(13) 0.83867(8) 0.0459(5) Uani 1 1 d . . . . .
O6 O 0.55901(11) 0.88755(14) 0.73318(8) 0.0509(5) Uani 1 1 d . . . . .
O7 O 0.61825(10) 0.78054(14) 0.77982(8) 0.0430(5) Uani 1 1 d . . . . .
O8 O 0.36492(9) 0.60191(14) 0.70432(8) 0.0434(5) Uani 1 1 d . . . . .
O9 O 0.37242(11) 0.64297(17) 0.78979(8) 0.0579(6) Uani 1 1 d . . . . .
O10 O 0.49251(10) 0.78534(13) 0.63133(7) 0.0400(5) Uani 1 1 d . . . . .
O11 O 0.44268(11) 0.65505(15) 0.61051(8) 0.0489(5) Uani 1 1 d . . . . .
Cu1 Cu 0.45718(2) 0.59570(2) 0.69247(2) 0.02932(8) Uani 1 1 d . . . . .
Cu2 Cu 0.59011(2) 0.68294(2) 0.73247(2) 0.02968(8) Uani 1 1 d . . . . .
Cu3 Cu 0.47166(2) 0.70781(2) 0.80506(2) 0.02779(8) Uani 1 1 d . . . . .
Cu4 Cu 0.46642(2) 0.80835(2) 0.70084(2) 0.02915(8) Uani 1 1 d . . . . .
C90 C 0.9038(6) 0.7141(9) 0.6018(5) 0.271(6) Uiso 1 1 d D . . . .
N90A N 0.9271(6) 0.5974(9) 0.5280(5) 0.171(5) Uiso 0.5 1 d D . P A 1
C91A C 0.9134(8) 0.6445(10) 0.5602(6) 0.149(5) Uiso 0.5 1 d D . P A 1
C91B C 0.8664(7) 0.6429(10) 0.5919(6) 0.136(5) Uiso 0.5 1 d D . P A 2
N90B N 0.8312(6) 0.5933(9) 0.5747(5) 0.166(5) Uiso 0.5 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(4) . ?
C1 C6 1.400(4) . ?
C1 N1 1.451(3) . ?
C2 C3 1.390(4) . ?
C2 C32 1.512(4) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 C29 1.510(4) . ?
C7 N1 1.281(3) . ?
C7 C9 1.445(4) . ?
C7 H7 0.9300 . ?
C8 O2 1.313(3) . ?
C8 C9 1.410(4) . ?
C8 C14 1.417(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.373(4) . ?
C10 H10 0.9300 . ?
C11 C13 1.378(4) . ?
C11 C12 1.516(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.398(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.443(4) . ?
C15 N2 1.287(3) . ?
C15 H15 0.9300 . ?
C16 C21 1.389(4) . ?
C16 C17 1.397(4) . ?
C16 N2 1.452(3) . ?
C17 C18 1.389(4) . ?
C17 C25 1.522(5) . ?
C18 C19 1.372(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.509(5) . ?
C22 C24 1.485(6) . ?
C22 C23 1.502(6) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.504(5) . ?
C25 C27 1.538(5) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.532(5) . ?
C29 C31 1.535(5) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.519(5) . ?
C32 C34 1.529(4) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C40 C45 1.392(4) . ?
C40 C41 1.406(4) . ?
C40 N3 1.445(3) . ?
C41 C42 1.393(4) . ?
C41 C67 1.510(5) . ?
C42 C43 1.357(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.397(4) . ?
C44 H44 0.9300 . ?
C45 C70 1.510(4) . ?
C46 N3 1.282(3) . ?
C46 C48 1.449(3) . ?
C46 H46 0.9300 . ?
C47 O3 1.303(3) . ?
C47 C53 1.420(3) . ?
C47 C48 1.421(3) . ?
C48 C49 1.397(4) . ?
C49 C50 1.381(4) . ?
C49 H49 0.9300 . ?
C50 C52 1.376(4) . ?
C50 C51 1.522(4) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.392(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.440(4) . ?
C54 N4 1.276(3) . ?
C54 H54 0.9300 . ?
C55 C56 1.393(4) . ?
C55 C60 1.397(4) . ?
C55 N4 1.461(3) . ?
C56 C57 1.405(4) . ?
C56 C64 1.510(5) . ?
C57 C58 1.369(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.367(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.393(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.511(5) . ?
C61 C62 1.517(6) . ?
C61 C63 1.518(6) . ?
C61 H61 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.520(5) . ?
C64 C66 1.533(5) . ?
C64 H64 0.9800 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C69 1.533(5) . ?
C67 C68 1.540(6) . ?
C67 H67 0.9800 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C72 1.517(4) . ?
C70 C71 1.519(4) . ?
C70 H70 0.9800 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C80 O4 1.224(3) . ?
C80 O5 1.269(3) . ?
C80 C81 1.509(4) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 O6 1.231(4) . ?
C82 O7 1.276(4) . ?
C82 C83 1.505(4) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 O9 1.221(3) . ?
C84 O8 1.275(3) . ?
C84 C85 1.510(4) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 O11 1.222(4) . ?
C86 O10 1.282(3) . ?
C86 C87 1.505(4) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
N1 Cu1 2.022(2) . ?
N2 Cu2 2.023(2) . ?
N3 Cu4 2.025(2) . ?
N4 Cu3 2.036(2) . ?
O1 Cu1 1.9246(17) . ?
O1 Cu3 1.9254(16) . ?
O1 Cu4 1.9297(17) . ?
O1 Cu2 1.945(2) . ?
O2 Cu2 1.9802(18) . ?
O2 Cu1 1.993(2) . ?
O3 Cu4 2.0031(17) . ?
O3 Cu3 2.0230(18) . ?
O4 Cu2 2.210(2) . ?
O5 Cu3 1.9369(19) . ?
O6 Cu4 2.254(2) . ?
O7 Cu2 1.9285(19) . ?
O8 Cu1 1.918(2) . ?
O9 Cu3 2.197(2) . ?
O10 Cu4 1.9368(18) . ?
O11 Cu1 2.234(2) . ?
Cu1 Cu2 3.0058(15) . ?
Cu3 Cu4 3.0266(6) . ?
C90 C91B 1.314(13) . ?
C90 C91A 1.520(13) . ?
N90A C91A 1.145(12) . ?
C91B N90B 1.073(13) . ?

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
C2 C1 C6 122.7(3) . . ?
C2 C1 N1 117.1(2) . . ?
C6 C1 N1 120.2(2) . . ?
C1 C2 C3 117.7(3) . . ?
C1 C2 C32 121.8(3) . . ?
C3 C2 C32 120.5(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 116.7(3) . . ?
C5 C6 C29 120.7(3) . . ?
C1 C6 C29 122.6(3) . . ?
N1 C7 C9 128.4(3) . . ?
N1 C7 H7 115.8 . . ?
C9 C7 H7 115.8 . . ?
O2 C8 C9 121.0(2) . . ?
O2 C8 C14 121.1(2) . . ?
C9 C8 C14 117.9(2) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 C7 116.8(3) . . ?
C8 C9 C7 123.3(2) . . ?
C11 C10 C9 123.1(3) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C13 116.8(2) . . ?
C10 C11 C12 121.2(3) . . ?
C13 C11 C12 122.0(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 C14 123.3(3) . . ?
C11 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C8 119.1(3) . . ?
C13 C14 C15 117.1(2) . . ?
C8 C14 C15 123.7(2) . . ?
N2 C15 C14 128.6(2) . . ?
N2 C15 H15 115.7 . . ?
C14 C15 H15 115.7 . . ?
C21 C16 C17 122.6(3) . . ?
C21 C16 N2 119.4(3) . . ?
C17 C16 N2 117.9(3) . . ?
C18 C17 C16 117.3(3) . . ?
C18 C17 C25 120.8(3) . . ?
C16 C17 C25 121.9(3) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 117.3(3) . . ?
C16 C21 C22 122.0(3) . . ?
C20 C21 C22 120.6(3) . . ?
C24 C22 C23 109.9(4) . . ?
C24 C22 C21 113.4(4) . . ?
C23 C22 C21 110.4(3) . . ?
C24 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C21 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C17 113.7(3) . . ?
C26 C25 C27 110.3(3) . . ?
C17 C25 C27 110.1(3) . . ?
C26 C25 H25 107.5 . . ?
C17 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C29 C30 112.4(3) . . ?
C6 C29 C31 111.2(3) . . ?
C30 C29 C31 109.6(3) . . ?
C6 C29 H29 107.8 . . ?
C30 C29 H29 107.8 . . ?
C31 C29 H29 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C32 C33 110.7(3) . . ?
C2 C32 C34 112.1(3) . . ?
C33 C32 C34 111.9(3) . . ?
C2 C32 H32 107.3 . . ?
C33 C32 H32 107.3 . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C45 C40 C41 122.3(3) . . ?
C45 C40 N3 116.5(2) . . ?
C41 C40 N3 121.1(3) . . ?
C42 C41 C40 116.6(3) . . ?
C42 C41 C67 119.0(3) . . ?
C40 C41 C67 124.4(3) . . ?
C43 C42 C41 122.0(3) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C44 117.8(3) . . ?
C40 C45 C70 121.6(2) . . ?
C44 C45 C70 120.5(3) . . ?
N3 C46 C48 128.2(2) . . ?
N3 C46 H46 115.9 . . ?
C48 C46 H46 115.9 . . ?
O3 C47 C53 121.8(2) . . ?
O3 C47 C48 121.3(2) . . ?
C53 C47 C48 116.9(2) . . ?
C49 C48 C47 120.2(2) . . ?
C49 C48 C46 116.7(2) . . ?
C47 C48 C46 122.9(2) . . ?
C50 C49 C48 122.8(3) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C52 C50 C49 116.7(3) . . ?
C52 C50 C51 121.7(3) . . ?
C49 C50 C51 121.6(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 C53 123.5(3) . . ?
C50 C52 H52 118.2 . . ?
C53 C52 H52 118.2 . . ?
C52 C53 C47 119.9(2) . . ?
C52 C53 C54 116.5(2) . . ?
C47 C53 C54 123.6(2) . . ?
N4 C54 C53 129.4(2) . . ?
N4 C54 H54 115.3 . . ?
C53 C54 H54 115.3 . . ?
C56 C55 C60 123.3(3) . . ?
C56 C55 N4 119.5(3) . . ?
C60 C55 N4 117.1(3) . . ?
C55 C56 C57 116.3(3) . . ?
C55 C56 C64 123.6(3) . . ?
C57 C56 C64 120.0(3) . . ?
C58 C57 C56 121.6(4) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C59 C58 C57 120.5(3) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C58 C59 C60 121.2(4) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C55 117.1(3) . . ?
C59 C60 C61 120.8(3) . . ?
C55 C60 C61 122.1(3) . . ?
C60 C61 C62 112.9(4) . . ?
C60 C61 C63 111.7(3) . . ?
C62 C61 C63 109.6(3) . . ?
C60 C61 H61 107.5 . . ?
C62 C61 H61 107.5 . . ?
C63 C61 H61 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C64 C65 112.5(3) . . ?
C56 C64 C66 110.4(3) . . ?
C65 C64 C66 110.2(3) . . ?
C56 C64 H64 107.9 . . ?
C65 C64 H64 107.9 . . ?
C66 C64 H64 107.9 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C41 C67 C69 112.4(3) . . ?
C41 C67 C68 111.3(4) . . ?
C69 C67 C68 108.4(3) . . ?
C41 C67 H67 108.2 . . ?
C69 C67 H67 108.2 . . ?
C68 C67 H67 108.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C45 C70 C72 115.1(3) . . ?
C45 C70 C71 110.7(3) . . ?
C72 C70 C71 109.5(3) . . ?
C45 C70 H70 107.1 . . ?
C72 C70 H70 107.1 . . ?
C71 C70 H70 107.1 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O4 C80 O5 126.9(3) . . ?
O4 C80 C81 118.2(3) . . ?
O5 C80 C81 114.9(3) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O6 C82 O7 125.9(3) . . ?
O6 C82 C83 119.8(3) . . ?
O7 C82 C83 114.3(3) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O9 C84 O8 126.5(3) . . ?
O9 C84 C85 119.5(3) . . ?
O8 C84 C85 113.9(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O11 C86 O10 126.3(2) . . ?
O11 C86 C87 119.4(3) . . ?
O10 C86 C87 114.3(3) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C7 N1 C1 114.8(2) . . ?
C7 N1 Cu1 123.30(18) . . ?
C1 N1 Cu1 121.74(16) . . ?
C15 N2 C16 116.5(2) . . ?
C15 N2 Cu2 124.57(19) . . ?
C16 N2 Cu2 118.63(17) . . ?
C46 N3 C40 116.0(2) . . ?
C46 N3 Cu4 121.64(18) . . ?
C40 N3 Cu4 122.34(17) . . ?
C54 N4 C55 112.9(2) . . ?
C54 N4 Cu3 124.29(18) . . ?
C55 N4 Cu3 122.42(17) . . ?
Cu1 O1 Cu3 117.10(8) . . ?
Cu1 O1 Cu4 113.53(8) . . ?
Cu3 O1 Cu4 103.46(8) . . ?
Cu1 O1 Cu2 101.94(8) . . ?
Cu3 O1 Cu2 113.21(9) . . ?
Cu4 O1 Cu2 107.55(8) . . ?
C8 O2 Cu2 131.93(17) . . ?
C8 O2 Cu1 128.77(17) . . ?
Cu2 O2 Cu1 98.31(8) . . ?
C47 O3 Cu4 125.82(16) . . ?
C47 O3 Cu3 130.14(16) . . ?
Cu4 O3 Cu3 97.48(7) . . ?
C80 O4 Cu2 126.28(19) . . ?
C80 O5 Cu3 134.07(18) . . ?
C82 O6 Cu4 122.04(19) . . ?
C82 O7 Cu2 124.66(19) . . ?
C84 O8 Cu1 128.76(19) . . ?
C84 O9 Cu3 129.84(19) . . ?
C86 O10 Cu4 127.46(18) . . ?
C86 O11 Cu1 121.69(19) . . ?
O8 Cu1 O1 100.02(8) . . ?
O8 Cu1 O2 174.61(9) . . ?
O1 Cu1 O2 79.88(7) . . ?
O8 Cu1 N1 89.69(9) . . ?
O1 Cu1 N1 162.68(8) . . ?
O2 Cu1 N1 89.11(8) . . ?
O8 Cu1 O11 97.55(9) . . ?
O1 Cu1 O11 99.83(8) . . ?
O2 Cu1 O11 87.76(8) . . ?
N1 Cu1 O11 93.01(8) . . ?
O8 Cu1 Cu2 138.70(6) . . ?
O1 Cu1 Cu2 39.27(5) . . ?
O2 Cu1 Cu2 40.68(5) . . ?
N1 Cu1 Cu2 127.87(6) . . ?
O11 Cu1 Cu2 96.89(6) . . ?
O7 Cu2 O1 96.21(8) . . ?
O7 Cu2 O2 175.57(8) . . ?
O1 Cu2 O2 79.72(7) . . ?
O7 Cu2 N2 94.72(9) . . ?
O1 Cu2 N2 156.92(8) . . ?
O2 Cu2 N2 89.70(8) . . ?
O7 Cu2 O4 90.36(9) . . ?
O1 Cu2 O4 98.72(8) . . ?
O2 Cu2 O4 88.55(9) . . ?
N2 Cu2 O4 101.47(9) . . ?
O7 Cu2 Cu1 134.82(6) . . ?
O1 Cu2 Cu1 38.79(5) . . ?
O2 Cu2 Cu1 41.00(5) . . ?
N2 Cu2 Cu1 128.38(7) . . ?
O4 Cu2 Cu1 93.02(6) . . ?
O1 Cu3 O5 99.27(8) . . ?
O1 Cu3 O3 79.22(7) . . ?
O5 Cu3 O3 169.44(9) . . ?
O1 Cu3 N4 164.30(8) . . ?
O5 Cu3 N4 89.98(9) . . ?
O3 Cu3 N4 89.36(8) . . ?
O1 Cu3 O9 97.20(8) . . ?
O5 Cu3 O9 97.27(10) . . ?
O3 Cu3 O9 93.29(9) . . ?
N4 Cu3 O9 94.16(9) . . ?
O1 Cu3 Cu4 38.32(5) . . ?
O5 Cu3 Cu4 136.00(6) . . ?
O3 Cu3 Cu4 41.01(5) . . ?
N4 Cu3 Cu4 128.85(6) . . ?
O9 Cu3 Cu4 99.18(7) . . ?
O1 Cu4 O10 97.76(8) . . ?
O1 Cu4 O3 79.61(7) . . ?
O10 Cu4 O3 175.77(8) . . ?
O1 Cu4 N3 163.56(8) . . ?
O10 Cu4 N3 92.52(8) . . ?
O3 Cu4 N3 89.33(8) . . ?
O1 Cu4 O6 98.35(8) . . ?
O10 Cu4 O6 95.96(9) . . ?
O3 Cu4 O6 87.72(8) . . ?
N3 Cu4 O6 93.28(9) . . ?
O1 Cu4 Cu3 38.22(5) . . ?
O10 Cu4 Cu3 135.98(6) . . ?
O3 Cu4 Cu3 41.51(5) . . ?
N3 Cu4 Cu3 130.26(6) . . ?
O6 Cu4 Cu3 91.89(6) . . ?
N90A C91A C90 172.1(18) . . ?
N90B C91B C90 165.8(18) . . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.064

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_1-Cu
_database_code_depnum_ccdc_archive 'CCDC 1040532'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C10 H15 Cu2 O10, C6 H16 N, C2 H3 N
;
_chemical_formula_sum            'C18 H34 Cu2 N2 O10'
_chemical_formula_weight         565.55

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'

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

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

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

_cell_length_a                   12.2105(4)
_cell_length_b                   11.5458(4)
_cell_length_c                   17.7582(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.407(3)
_cell_angle_gamma                90
_cell_volume                     2454.10(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3588
_cell_measurement_theta_min      3.6070
_cell_measurement_theta_max      28.380

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.785
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.083516
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            11719
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.931
_diffrn_reflns_theta_max         28.942
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5625
_reflns_number_gt                4433
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SHELXS-86
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+0.7470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5625
_refine_ls_number_parameters     301
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48078(3) 0.98595(3) 0.06980(2) 0.01598(9) Uani 1 1 d . . . . .
Cu2 Cu 0.48343(2) 0.99096(3) 0.42450(2) 0.01448(9) Uani 1 1 d . . . . .
O1 O 0.32952(14) 1.04322(16) 0.02293(9) 0.0219(4) Uani 1 1 d . . . . .
O4 O 0.46656(16) 0.85265(17) -0.08432(9) 0.0269(4) Uani 1 1 d . . . . .
O5 O 0.42082(15) 1.14836(15) 0.42542(9) 0.0218(4) Uani 1 1 d . . . . .
O6 O 0.44491(15) 1.16031(16) 0.55355(9) 0.0229(4) Uani 1 1 d . . . . .
O7 O 0.33941(14) 0.92544(17) 0.44007(9) 0.0229(4) Uani 1 1 d . . . . .
O8 O 0.36617(14) 0.94150(17) 0.56774(9) 0.0227(4) Uani 1 1 d . . . . .
C1 C 0.3000(2) 1.0692(2) -0.04700(13) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.1805(2) 1.1062(2) -0.07541(14) 0.0244(6) Uani 1 1 d . . . . .
H2A H 0.1789 1.1851 -0.0927 0.037 Uiso 1 1 calc R U . . .
H2B H 0.1401 1.0998 -0.0344 0.037 Uiso 1 1 calc R U . . .
H2C H 0.1465 1.0572 -0.1172 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4319(2) 0.7950(2) -0.03327(14) 0.0202(5) Uani 1 1 d . . . . .
C4 C 0.3859(3) 0.6766(3) -0.05470(16) 0.0328(7) Uani 1 1 d . . . . .
H4A H 0.3060 0.6805 -0.0690 0.049 Uiso 1 1 calc R U . . .
H4B H 0.4066 0.6254 -0.0116 0.049 Uiso 1 1 calc R U . . .
H4C H 0.4158 0.6479 -0.0972 0.049 Uiso 1 1 calc R U . . .
C5 C 0.41305(19) 1.1997(2) 0.48676(13) 0.0176(5) Uani 1 1 d . . . . .
C6 C 0.3605(2) 1.3181(2) 0.47920(14) 0.0258(6) Uani 1 1 d . . . . .
H6A H 0.3954 1.3650 0.4460 0.039 Uiso 1 1 calc R U . . .
H6B H 0.3703 1.3537 0.5289 0.039 Uiso 1 1 calc R U . . .
H6C H 0.2821 1.3111 0.4578 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3075(2) 0.9170(2) 0.50282(13) 0.0190(5) Uani 1 1 d . . . . .
C8 C 0.1900(2) 0.8752(2) 0.49974(14) 0.0252(6) Uani 1 1 d . . . . .
H8A H 0.1388 0.9237 0.4657 0.038 Uiso 1 1 calc R U . . .
H8B H 0.1731 0.8783 0.5502 0.038 Uiso 1 1 calc R U . . .
H8C H 0.1831 0.7968 0.4813 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4781(2) 0.9505(2) 0.24768(12) 0.0144(5) Uani 1 1 d . . . . .
C10 C 0.5769(2) 0.8699(2) 0.26489(14) 0.0249(6) Uani 1 1 d . . . . .
H10A H 0.5511 0.7912 0.2623 0.037 Uiso 1 1 calc R U . . .
H10B H 0.6191 0.8856 0.3155 0.037 Uiso 1 1 calc R U . . .
H10C H 0.6235 0.8816 0.2279 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2102(2) 1.2067(2) 0.28740(13) 0.0236(6) Uani 1 1 d . . . . .
H11A H 0.1550 1.2580 0.2577 0.028 Uiso 1 1 calc R U . . .
H11B H 0.2631 1.2543 0.3221 0.028 Uiso 1 1 calc R U . . .
C12 C 0.1523(2) 1.1266(3) 0.33419(14) 0.0338(7) Uani 1 1 d . . . . .
H12A H 0.0923 1.0873 0.3008 0.051 Uiso 1 1 calc R U . . .
H12B H 0.1229 1.1708 0.3715 0.051 Uiso 1 1 calc R U . . .
H12C H 0.2048 1.0707 0.3600 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1965(2) 1.0648(2) 0.17943(14) 0.0246(6) Uani 1 1 d . . . . .
H13A H 0.1710 1.0034 0.2090 0.029 Uiso 1 1 calc R U . . .
H13B H 0.2401 1.0295 0.1455 0.029 Uiso 1 1 calc R U . . .
C14 C 0.0961(2) 1.1232(3) 0.13137(15) 0.0375(8) Uani 1 1 d . . . . .
H14A H 0.0484 1.1518 0.1642 0.056 Uiso 1 1 calc R U . . .
H14B H 0.0557 1.0684 0.0957 0.056 Uiso 1 1 calc R U . . .
H14C H 0.1202 1.1866 0.1037 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3311(2) 1.2288(2) 0.19199(14) 0.0273(6) Uani 1 1 d . . . . .
H15A H 0.2807 1.2911 0.1714 0.033 Uiso 1 1 calc R U . . .
H15B H 0.3535 1.1895 0.1492 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4333(2) 1.2792(3) 0.24375(17) 0.0360(7) Uani 1 1 d . . . . .
H16A H 0.4109 1.3231 0.2840 0.054 Uiso 1 1 calc R U . . .
H16B H 0.4719 1.3288 0.2143 0.054 Uiso 1 1 calc R U . . .
H16C H 0.4821 1.2175 0.2658 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8053(3) 1.0751(3) 0.26507(17) 0.0371(7) Uani 1 1 d . . . . .
C18 C 0.7077(2) 1.1481(3) 0.26241(16) 0.0352(7) Uani 1 1 d . . . . .
H18A H 0.6726 1.1292 0.3047 0.053 Uiso 1 1 calc R U . . .
H18B H 0.6559 1.1353 0.2149 0.053 Uiso 1 1 calc R U . . .
H18C H 0.7300 1.2279 0.2658 0.053 Uiso 1 1 calc R U . . .
N2 N 0.8806(3) 1.0178(3) 0.2680(2) 0.0655(10) Uani 1 1 d . . . . .
O2 O 0.36242(14) 1.06542(18) -0.09550(9) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.43283(15) 0.82952(16) 0.03409(9) 0.0251(4) Uani 1 1 d . . . . .
O9 O 0.44001(14) 0.97911(16) 0.18015(9) 0.0215(4) Uani 1 1 d . . . . .
O10 O 0.43400(14) 0.98594(15) 0.30253(8) 0.0185(4) Uani 1 1 d . . . . .
N1 N 0.27090(18) 1.14513(19) 0.23375(11) 0.0186(5) Uani 1 1 d D . . . .
H1 H 0.3209(19) 1.094(2) 0.2603(13) 0.022 Uiso 1 1 d D 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 O3 1.9648(18) . ?
Cu1 O2 1.9698(18) 3_675 ?
Cu1 O4 1.9715(19) 3_675 ?
Cu1 O1 1.9832(17) . ?
Cu1 O9 2.1166(15) . ?
Cu1 Cu1 2.6328(5) 3_675 ?
Cu2 O6 1.9578(18) 3_676 ?
Cu2 O5 1.9729(17) . ?
Cu2 O8 1.9747(17) 3_676 ?
Cu2 O7 1.9834(17) . ?
Cu2 O10 2.1312(15) . ?
Cu2 Cu2 2.6398(5) 3_676 ?
O1 C1 1.259(3) . ?
O4 C3 1.263(3) . ?
O4 Cu1 1.9715(19) 3_675 ?
O5 C5 1.260(3) . ?
O6 C5 1.258(3) . ?
O6 Cu2 1.9578(18) 3_676 ?
O7 C7 1.255(3) . ?
O8 C7 1.263(3) . ?
O8 Cu2 1.9747(17) 3_676 ?
C1 O2 1.258(3) . ?
C1 C2 1.508(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O3 1.259(3) . ?
C3 C4 1.499(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.505(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.504(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O9 1.242(3) . ?
C9 O10 1.271(3) . ?
C9 C10 1.506(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N1 1.498(3) . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.506(3) . ?
C13 C14 1.508(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N1 1.496(3) . ?
C15 C16 1.512(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N2 1.126(4) . ?
C17 C18 1.453(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O2 Cu1 1.9697(18) 3_675 ?
N1 H1 0.91(2) . ?

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
O3 Cu1 O2 90.68(8) . 3_675 ?
O3 Cu1 O4 168.45(6) . 3_675 ?
O2 Cu1 O4 88.70(9) 3_675 3_675 ?
O3 Cu1 O1 88.72(8) . . ?
O2 Cu1 O1 168.37(6) 3_675 . ?
O4 Cu1 O1 89.56(8) 3_675 . ?
O3 Cu1 O9 98.91(7) . . ?
O2 Cu1 O9 99.79(7) 3_675 . ?
O4 Cu1 O9 92.55(7) 3_675 . ?
O1 Cu1 O9 91.78(6) . . ?
O3 Cu1 Cu1 84.64(5) . 3_675 ?
O2 Cu1 Cu1 84.79(5) 3_675 3_675 ?
O4 Cu1 Cu1 83.82(5) 3_675 3_675 ?
O1 Cu1 Cu1 83.59(5) . 3_675 ?
O9 Cu1 Cu1 174.13(5) . 3_675 ?
O6 Cu2 O5 168.16(6) 3_676 . ?
O6 Cu2 O8 88.03(8) 3_676 3_676 ?
O5 Cu2 O8 89.55(8) . 3_676 ?
O6 Cu2 O7 90.32(8) 3_676 . ?
O5 Cu2 O7 89.68(8) . . ?
O8 Cu2 O7 168.20(6) 3_676 . ?
O6 Cu2 O10 101.75(7) 3_676 . ?
O5 Cu2 O10 90.07(6) . . ?
O8 Cu2 O10 98.87(7) 3_676 . ?
O7 Cu2 O10 92.90(7) . . ?
O6 Cu2 Cu2 84.01(5) 3_676 3_676 ?
O5 Cu2 Cu2 84.29(5) . 3_676 ?
O8 Cu2 Cu2 86.81(5) 3_676 3_676 ?
O7 Cu2 Cu2 81.40(5) . 3_676 ?
O10 Cu2 Cu2 171.98(5) . 3_676 ?
C1 O1 Cu1 123.67(15) . . ?
C3 O4 Cu1 123.43(16) . 3_675 ?
C5 O5 Cu2 122.41(15) . . ?
C5 O6 Cu2 123.57(16) . 3_676 ?
C7 O7 Cu2 126.39(16) . . ?
C7 O8 Cu2 120.28(15) . 3_676 ?
O2 C1 O1 125.0(2) . . ?
O2 C1 C2 117.2(2) . . ?
O1 C1 C2 117.8(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 O4 125.0(2) . . ?
O3 C3 C4 117.6(2) . . ?
O4 C3 C4 117.4(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O6 C5 O5 125.7(2) . . ?
O6 C5 C6 117.3(2) . . ?
O5 C5 C6 117.0(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C7 O8 124.9(2) . . ?
O7 C7 C8 117.0(2) . . ?
O8 C7 C8 118.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O9 C9 O10 121.3(2) . . ?
O9 C9 C10 119.5(2) . . ?
O10 C9 C10 119.2(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 113.8(2) . . ?
N1 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 114.0(2) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 112.0(2) . . ?
N1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 179.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 O2 Cu1 122.97(15) . 3_675 ?
C3 O3 Cu1 122.94(16) . . ?
C9 O9 Cu1 142.35(16) . . ?
C9 O10 Cu2 135.23(16) . . ?
C15 N1 C11 111.2(2) . . ?
C15 N1 C13 111.91(19) . . ?
C11 N1 C13 112.8(2) . . ?
C15 N1 H1 109.2(16) . . ?
C11 N1 H1 110.1(15) . . ?
C13 N1 H1 101.1(17) . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.079

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_2-1-2
_database_code_depnum_ccdc_archive 'CCDC 1040533'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_vrf_PLAT242_2-1-2               
;
RESPONSE: It is not uncommon for the central atom of a
tertiary butyl group to vibrate a great deal less than 
those of the three terminal carbons. This is especially 
the case if data are collected at room temperature, as 
is the case here. In a similar way the copper atoms
within the clusters would be expected to vibrate less 
than acetate bound to the cluster. 
;


_vrf_PLAT360_2-1-2               
;
RESPONSE: There are 3.333 molecules of ethanol located
in the asymmetric unit. These are poorly resolved. They 
are restrained such that C-C bond lengths in each are 
similar and C-O bond lengths similar. However, one C-C
bond is rather shorter than the others and represents 
the difficulty in modelling this disordered solvent.  
;


_vrf_PLAT077_2-1-2               
;
RESPONSE: There are 3.333 molecules of ethanol located
in the asymmetric unit. Three that are fully occupied 
and one that is clearly present, but refinements 
suggested the occupancy is about one third for this 
molecule. The occupany was fixed at this value for the
refinement.   
;




_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C64 H68 Cu4 N4 O11, 3.333(C2 H6 O)
;
_chemical_formula_sum            'C70.67 H88 Cu4 N4 O14.33'
_chemical_formula_weight         1477.00

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'

_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                   14.1438(9)
_cell_length_b                   14.8853(5)
_cell_length_c                   20.3062(5)
_cell_angle_alpha                82.021(2)
_cell_angle_beta                 88.299(3)
_cell_angle_gamma                64.613(5)
_cell_volume                     3822.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7580
_cell_measurement_theta_min      3.2050
_cell_measurement_theta_max      27.6820

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             1541.3
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.158
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            33076
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.923
_diffrn_reflns_theta_max         29.028
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17406
_reflns_number_gt                10415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SHLEXS-86
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²+2.9273P] 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         17406
_refine_ls_number_parameters     838
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2288
_refine_ls_wR_factor_gt          0.1908
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.079
_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 0.62167(5) 0.11425(5) 0.22959(3) 0.04117(18) Uani 1 1 d . . . . .
Cu2 Cu 0.84950(5) 0.00708(5) 0.20314(3) 0.04221(18) Uani 1 1 d . . . . .
Cu3 Cu 0.76861(6) -0.03881(5) 0.35113(3) 0.04428(19) Uani 1 1 d . . . . .
Cu4 Cu 0.70915(6) -0.11546(5) 0.23765(3) 0.04361(19) Uani 1 1 d . . . . .
N1 N 0.9383(3) 0.0673(3) 0.15596(19) 0.0436(10) Uani 1 1 d . . . . .
N2 N 0.5049(3) 0.2164(3) 0.1697(2) 0.0436(10) Uani 1 1 d . . . . .
N3 N 0.7131(4) -0.2491(4) 0.2313(2) 0.0533(12) Uani 1 1 d . . . . .
N4 N 0.7566(4) -0.0731(4) 0.44924(19) 0.0514(12) Uani 1 1 d . . . . .
O1 O 0.7434(3) -0.0094(2) 0.25688(14) 0.0394(8) Uani 1 1 d . . . . .
O2 O 0.7240(3) 0.1281(3) 0.16602(16) 0.0474(9) Uani 1 1 d . . . . .
O3 O 0.7401(3) -0.1541(3) 0.33462(16) 0.0545(10) Uani 1 1 d . . . . .
O4 O 0.7801(4) 0.0821(3) 0.36492(18) 0.0610(11) Uani 1 1 d . . . . .
O5 O 0.6684(4) 0.2072(3) 0.2928(2) 0.0670(12) Uani 1 1 d . . . . .
O6 O 0.5332(4) -0.0414(4) 0.2619(2) 0.0742(13) Uani 1 1 d . . . . .
O7 O 0.5323(3) 0.0940(3) 0.29737(17) 0.0519(10) Uani 1 1 d . . . . .
O8 O 0.6726(3) -0.0644(3) 0.14451(17) 0.0545(10) Uani 1 1 d . . . . .
O9 O 0.8270(4) -0.0729(4) 0.1111(2) 0.0758(14) Uani 1 1 d . . . . .
O10 O 0.9439(4) -0.1343(5) 0.3445(2) 0.101(2) Uani 1 1 d . . . . .
O11 O 0.9696(3) -0.1123(3) 0.23708(19) 0.0613(11) Uani 1 1 d . . . . .
C1 C 1.0472(4) 0.0304(4) 0.1752(2) 0.0457(13) Uani 1 1 d . . . . .
C2 C 1.0714(5) 0.0543(5) 0.2345(3) 0.0548(15) Uani 1 1 d . . . . .
C3 C 1.1750(6) 0.0180(6) 0.2535(3) 0.0682(18) Uani 1 1 d . . . . .
H3 H 1.1922 0.0333 0.2930 0.082 Uiso 1 1 calc R U . . .
C4 C 1.2545(6) -0.0403(6) 0.2158(3) 0.074(2) Uani 1 1 d . . . . .
H4 H 1.3242 -0.0638 0.2293 0.089 Uiso 1 1 calc R U . . .
C5 C 1.2278(5) -0.0629(5) 0.1576(3) 0.0670(17) Uani 1 1 d . . . . .
H5 H 1.2807 -0.1024 0.1318 0.080 Uiso 1 1 calc R U . . .
C6 C 1.1245(5) -0.0285(4) 0.1364(3) 0.0535(14) Uani 1 1 d . . . . .
C7 C 0.9066(4) 0.1361(4) 0.1048(2) 0.0435(12) Uani 1 1 d . . . . .
H7 H 0.9576 0.1517 0.0830 0.052 Uiso 1 1 calc R U . . .
C8 C 0.8005(4) 0.1918(4) 0.0774(2) 0.0428(12) Uani 1 1 d . . . . .
C9 C 0.7854(5) 0.2570(4) 0.0187(2) 0.0459(13) Uani 1 1 d . . . . .
H9 H 0.8439 0.2602 -0.0016 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6881(5) 0.3176(4) -0.0113(2) 0.0486(14) Uani 1 1 d . . . . .
C11 C 0.6035(5) 0.3150(4) 0.0213(2) 0.0460(13) Uani 1 1 d . . . . .
H11 H 0.5370 0.3565 0.0028 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6121(4) 0.2516(4) 0.0823(2) 0.0413(12) Uani 1 1 d . . . . .
C13 C 0.7126(4) 0.1878(4) 0.1106(2) 0.0407(12) Uani 1 1 d . . . . .
C14 C 0.6776(5) 0.3904(4) -0.0752(3) 0.0580(16) Uani 1 1 d . . . . .
C15 C 0.7112(7) 0.4687(6) -0.0593(4) 0.091(3) Uani 1 1 d . . . . .
H15A H 0.6674 0.5045 -0.0258 0.136 Uiso 1 1 calc R U . . .
H15B H 0.7827 0.4366 -0.0431 0.136 Uiso 1 1 calc R U . . .
H15C H 0.7048 0.5150 -0.0987 0.136 Uiso 1 1 calc R U . . .
C16 C 0.7472(7) 0.3337(6) -0.1284(3) 0.098(3) Uani 1 1 d . . . . .
H16A H 0.7260 0.2839 -0.1386 0.147 Uiso 1 1 calc R U . . .
H16B H 0.7408 0.3800 -0.1679 0.147 Uiso 1 1 calc R U . . .
H16C H 0.8188 0.3016 -0.1123 0.147 Uiso 1 1 calc R U . . .
C17 C 0.5630(6) 0.4448(6) -0.1016(3) 0.085(2) Uani 1 1 d . . . . .
H17A H 0.5399 0.3964 -0.1121 0.128 Uiso 1 1 calc R U . . .
H17B H 0.5197 0.4811 -0.0682 0.128 Uiso 1 1 calc R U . . .
H17C H 0.5581 0.4908 -0.1409 0.128 Uiso 1 1 calc R U . . .
C18 C 0.5166(4) 0.2594(4) 0.1131(2) 0.0448(13) Uani 1 1 d . . . . .
H18 H 0.4553 0.3013 0.0887 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3956(5) 0.2407(4) 0.1858(3) 0.0524(14) Uani 1 1 d . . . . .
C20 C 0.3470(5) 0.3097(5) 0.2298(3) 0.0666(18) Uani 1 1 d . . . . .
C21 C 0.2442(7) 0.3323(7) 0.2431(5) 0.101(3) Uani 1 1 d . . . . .
H21 H 0.2089 0.3804 0.2708 0.121 Uiso 1 1 calc R U . . .
C22 C 0.1928(7) 0.2861(9) 0.2169(5) 0.113(3) Uani 1 1 d . . . . .
H22 H 0.1236 0.3018 0.2275 0.135 Uiso 1 1 calc R U . . .
C23 C 0.2420(6) 0.2166(7) 0.1751(4) 0.090(2) Uani 1 1 d . . . . .
H23 H 0.2058 0.1855 0.1574 0.108 Uiso 1 1 calc R U . . .
C24 C 0.3453(5) 0.1920(5) 0.1586(3) 0.0646(17) Uani 1 1 d . . . . .
C25 C 0.4003(6) 0.1135(6) 0.1135(3) 0.078(2) Uani 1 1 d . . . . .
H25A H 0.3527 0.0885 0.0998 0.118 Uiso 1 1 calc R U . . .
H25B H 0.4234 0.1429 0.0751 0.118 Uiso 1 1 calc R U . . .
H25C H 0.4596 0.0591 0.1371 0.118 Uiso 1 1 calc R U . . .
C26 C 0.4049(6) 0.3564(6) 0.2630(4) 0.083(2) Uani 1 1 d . . . . .
H26A H 0.4754 0.3322 0.2479 0.124 Uiso 1 1 calc R U . . .
H26B H 0.3703 0.4281 0.2519 0.124 Uiso 1 1 calc R U . . .
H26C H 0.4060 0.3386 0.3104 0.124 Uiso 1 1 calc R U . . .
C27 C 1.0987(6) -0.0577(5) 0.0731(3) 0.0723(19) Uani 1 1 d . . . . .
H27A H 1.1624 -0.0986 0.0532 0.108 Uiso 1 1 calc R U . . .
H27B H 1.0577 -0.0948 0.0833 0.108 Uiso 1 1 calc R U . . .
H27C H 1.0597 0.0018 0.0426 0.108 Uiso 1 1 calc R U . . .
C28 C 0.9870(6) 0.1159(6) 0.2768(3) 0.084(2) Uani 1 1 d . . . . .
H28A H 0.9199 0.1346 0.2559 0.126 Uiso 1 1 calc R U . . .
H28B H 0.9915 0.0775 0.3197 0.126 Uiso 1 1 calc R U . . .
H28C H 0.9951 0.1754 0.2821 0.126 Uiso 1 1 calc R U . . .
C31 C 0.7216(6) -0.2826(5) 0.1671(3) 0.0610(17) Uani 1 1 d . . . . .
C32 C 0.6306(7) -0.2558(6) 0.1286(3) 0.078(2) Uani 1 1 d . . . . .
C33 C 0.6483(10) -0.2904(8) 0.0667(4) 0.106(3) Uani 1 1 d . . . . .
H33 H 0.5907 -0.2751 0.0389 0.127 Uiso 1 1 calc R U . . .
C34 C 0.7446(13) -0.3449(9) 0.0453(5) 0.134(5) Uani 1 1 d . . . . .
H34 H 0.7520 -0.3651 0.0034 0.160 Uiso 1 1 calc R U . . .
C35 C 0.8292(10) -0.3701(9) 0.0838(5) 0.129(4) Uani 1 1 d . . . . .
H35 H 0.8948 -0.4100 0.0689 0.155 Uiso 1 1 calc R U . . .
C36 C 0.8214(8) -0.3373(6) 0.1472(4) 0.092(3) Uani 1 1 d . . . . .
C37 C 0.7060(6) -0.3090(5) 0.2814(3) 0.0628(17) Uani 1 1 d . . . . .
H37 H 0.7014 -0.3663 0.2718 0.075 Uiso 1 1 calc R U . . .
C38 C 0.7045(5) -0.2970(5) 0.3509(3) 0.0584(16) Uani 1 1 d . . . . .
C39 C 0.7223(5) -0.2212(4) 0.3745(2) 0.0491(14) Uani 1 1 d . . . . .
C40 C 0.7236(5) -0.2212(4) 0.4450(3) 0.0545(15) Uani 1 1 d . . . . .
C41 C 0.7086(6) -0.2973(5) 0.4865(3) 0.0673(19) Uani 1 1 d . . . . .
H41 H 0.7115 -0.2975 0.5322 0.081 Uiso 1 1 calc R U . . .
C42 C 0.6897(6) -0.3718(5) 0.4644(3) 0.070(2) Uani 1 1 d . . . . .
C43 C 0.6870(6) -0.3696(5) 0.3961(3) 0.073(2) Uani 1 1 d . . . . .
H43 H 0.6732 -0.4178 0.3791 0.087 Uiso 1 1 calc R U . . .
C44 C 0.6729(8) -0.4537(6) 0.5123(4) 0.089(3) Uani 1 1 d . . . . .
C45 C 0.5571(11) -0.4025(10) 0.5363(7) 0.190(7) Uani 1 1 d . . . . .
H45A H 0.5482 -0.3457 0.5575 0.284 Uiso 1 1 calc R U . . .
H45B H 0.5092 -0.3805 0.4986 0.284 Uiso 1 1 calc R U . . .
H45C H 0.5433 -0.4499 0.5673 0.284 Uiso 1 1 calc R U . . .
C46 C 0.7435(10) -0.4829(7) 0.5738(4) 0.139(4) Uani 1 1 d . . . . .
H46A H 0.7325 -0.4238 0.5928 0.208 Uiso 1 1 calc R U . . .
H46B H 0.7275 -0.5279 0.6057 0.208 Uiso 1 1 calc R U . . .
H46C H 0.8153 -0.5155 0.5618 0.208 Uiso 1 1 calc R U . . .
C47 C 0.6845(15) -0.5368(8) 0.4814(5) 0.220(9) Uani 1 1 d . . . . .
H47A H 0.6382 -0.5141 0.4429 0.330 Uiso 1 1 calc R U . . .
H47B H 0.7555 -0.5702 0.4681 0.330 Uiso 1 1 calc R U . . .
H47C H 0.6677 -0.5826 0.5120 0.330 Uiso 1 1 calc R U . . .
C48 C 0.7404(5) -0.1481(5) 0.4759(3) 0.0587(16) Uani 1 1 d . . . . .
H48 H 0.7393 -0.1564 0.5221 0.070 Uiso 1 1 calc R U . . .
C49 C 0.7638(6) -0.0091(6) 0.4946(3) 0.0643(19) Uani 1 1 d . . . . .
C50 C 0.6738(8) 0.0752(6) 0.5038(3) 0.083(3) Uani 1 1 d . . . . .
C51 C 0.6830(11) 0.1401(8) 0.5456(4) 0.123(4) Uani 1 1 d . . . . .
H51 H 0.6248 0.1980 0.5532 0.147 Uiso 1 1 calc R U . . .
C52 C 0.7767(16) 0.1176(12) 0.5741(5) 0.163(8) Uani 1 1 d . . . . .
H52 H 0.7814 0.1604 0.6018 0.195 Uiso 1 1 calc R U . . .
C53 C 0.8625(12) 0.0368(11) 0.5643(5) 0.130(5) Uani 1 1 d . . . . .
H53 H 0.9255 0.0251 0.5848 0.156 Uiso 1 1 calc R U . . .
C54 C 0.8606(9) -0.0332(8) 0.5228(3) 0.096(3) Uani 1 1 d . . . . .
C55 C 0.9539(8) -0.1251(10) 0.5125(5) 0.131(4) Uani 1 1 d . . . . .
H55A H 1.0131 -0.1280 0.5363 0.196 Uiso 1 1 calc R U . . .
H55B H 0.9418 -0.1829 0.5288 0.196 Uiso 1 1 calc R U . . .
H55C H 0.9677 -0.1243 0.4659 0.196 Uiso 1 1 calc R U . . .
C56 C 0.5726(7) 0.1001(7) 0.4710(4) 0.096(3) Uani 1 1 d . . . . .
H56A H 0.5206 0.1613 0.4840 0.143 Uiso 1 1 calc R U . . .
H56B H 0.5792 0.1086 0.4236 0.143 Uiso 1 1 calc R U . . .
H56C H 0.5520 0.0467 0.4838 0.143 Uiso 1 1 calc R U . . .
C57 C 0.5242(7) -0.1930(7) 0.1512(4) 0.096(3) Uani 1 1 d . . . . .
C58 C 0.9198(8) -0.3597(9) 0.1862(5) 0.130(4) Uani 1 1 d . . . . .
C61 C 0.7281(6) 0.1734(5) 0.3421(3) 0.0573(16) Uani 1 1 d . . . . .
C62 C 0.7488(7) 0.2452(5) 0.3786(3) 0.079(2) Uani 1 1 d . . . . .
H62A H 0.7965 0.2082 0.4156 0.119 Uiso 1 1 calc R U . . .
H62B H 0.7788 0.2812 0.3489 0.119 Uiso 1 1 calc R U . . .
H62C H 0.6841 0.2919 0.3943 0.119 Uiso 1 1 calc R U . . .
C63 C 0.5007(5) 0.0255(5) 0.2975(3) 0.0542(15) Uani 1 1 d . . . . .
C64 C 0.4144(6) 0.0311(7) 0.3450(3) 0.089(3) Uani 1 1 d . . . . .
H64A H 0.3974 0.0867 0.3692 0.134 Uiso 1 1 calc R U . . .
H64B H 0.3534 0.0401 0.3203 0.134 Uiso 1 1 calc R U . . .
H64C H 0.4375 -0.0301 0.3756 0.134 Uiso 1 1 calc R U . . .
C65 C 0.7348(6) -0.0558(4) 0.1011(3) 0.0540(15) Uani 1 1 d . . . . .
C66 C 0.6888(6) -0.0183(6) 0.0309(3) 0.077(2) Uani 1 1 d . . . . .
H66A H 0.6171 -0.0083 0.0304 0.116 Uiso 1 1 calc R U . . .
H66B H 0.6922 0.0441 0.0154 0.116 Uiso 1 1 calc R U . . .
H66C H 0.7279 -0.0669 0.0023 0.116 Uiso 1 1 calc R U . . .
C67 C 0.9937(5) -0.1556(5) 0.2957(3) 0.0615(16) Uani 1 1 d . . . . .
C68 C 1.1012(7) -0.2464(6) 0.3027(4) 0.112(3) Uani 1 1 d . . . . .
H68A H 1.1318 -0.2544 0.2598 0.168 Uiso 1 1 calc R U . . .
H68B H 1.1460 -0.2358 0.3323 0.168 Uiso 1 1 calc R U . . .
H68C H 1.0929 -0.3058 0.3204 0.168 Uiso 1 1 calc R U . . .
C71 C 0.4571(11) 0.6044(10) 0.2890(6) 0.147(5) Uani 1 1 d D . . . .
H71A H 0.4203 0.5628 0.3007 0.177 Uiso 1 1 calc R U . . .
H71B H 0.4450 0.6282 0.2417 0.177 Uiso 1 1 calc R U . . .
C72 C 0.4147(11) 0.6858(10) 0.3228(6) 0.162(5) Uani 1 1 d D . . . .
H72A H 0.3413 0.7221 0.3115 0.243 Uiso 1 1 calc R U . . .
H72B H 0.4242 0.6633 0.3698 0.243 Uiso 1 1 calc R U . . .
H72C H 0.4490 0.7289 0.3107 0.243 Uiso 1 1 calc R U . . .
C73 C 0.9189(10) 0.7648(11) -0.0187(7) 0.174(6) Uani 1 1 d D . . . .
H73A H 0.8882 0.8193 -0.0550 0.208 Uiso 1 1 calc R U . . .
H73B H 0.8621 0.7545 0.0036 0.208 Uiso 1 1 calc R U . . .
C74 C 0.9841(13) 0.6751(12) -0.0465(8) 0.213(8) Uani 1 1 d D . . . .
H74A H 0.9428 0.6610 -0.0766 0.320 Uiso 1 1 calc R U . . .
H74B H 1.0396 0.6848 -0.0701 0.320 Uiso 1 1 calc R U . . .
H74C H 1.0134 0.6197 -0.0114 0.320 Uiso 1 1 calc R U . . .
C75 C 0.7164(10) 0.3820(10) 0.1932(7) 0.162(5) Uani 1 1 d D . . . .
H75A H 0.7714 0.3200 0.2148 0.194 Uiso 1 1 calc R U . . .
H75B H 0.7016 0.3666 0.1508 0.194 Uiso 1 1 calc R U . . .
C76 C 0.7632(17) 0.4398(14) 0.1770(12) 0.318(15) Uani 1 1 d D . . . .
H76A H 0.8225 0.4067 0.1508 0.478 Uiso 1 1 calc R U . . .
H76B H 0.7154 0.5014 0.1516 0.478 Uiso 1 1 calc R U . . .
H76C H 0.7863 0.4541 0.2166 0.478 Uiso 1 1 calc R U . . .
C77 C 0.984(3) -0.4165(19) 0.3818(14) 0.120 Uiso 0.3333 1 d D U P . .
H77A H 0.9247 -0.3794 0.3511 0.144 Uiso 0.3333 1 calc R U P . .
H77B H 1.0455 -0.4273 0.3553 0.144 Uiso 0.3333 1 calc R U P . .
C78 C 0.986(2) -0.5121(19) 0.3959(14) 0.120 Uiso 0.3333 1 d D U P . .
H78A H 0.9883 -0.5386 0.3551 0.180 Uiso 0.3333 1 calc R U P . .
H78B H 1.0469 -0.5559 0.4233 0.180 Uiso 0.3333 1 calc R U P . .
H78C H 0.9242 -0.5073 0.4190 0.180 Uiso 0.3333 1 calc R U P . .
O20 O 0.5618(8) 0.5462(7) 0.3009(5) 0.177(4) Uani 1 1 d D . . . .
H20 H 0.5814 0.4994 0.2790 0.265 Uiso 1 1 calc R U . . .
O21 O 0.9690(5) 0.7945(6) 0.0263(3) 0.117(2) Uani 1 1 d D . . . .
H21D H 0.9267 0.8461 0.0394 0.175 Uiso 1 1 calc R U . . .
O22 O 0.6316(5) 0.3919(4) 0.2286(3) 0.0963(17) Uani 1 1 d D . . . .
H22A H 0.6216 0.3415 0.2293 0.144 Uiso 1 1 calc R U . . .
O23 O 0.9811(16) -0.3457(15) 0.4218(9) 0.120 Uiso 0.3333 1 d D U P . .
H23C H 0.9824 -0.2969 0.3983 0.180 Uiso 0.3333 1 calc R U P . .


_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 O7 1.922(4) . ?
Cu1 O1 1.928(3) . ?
Cu1 O2 1.968(3) . ?
Cu1 N2 1.993(4) . ?
Cu1 O5 2.308(4) . ?
Cu1 Cu2 2.9907(10) . ?
Cu2 O1 1.910(3) . ?
Cu2 O11 1.912(4) . ?
Cu2 O2 1.981(3) . ?
Cu2 N1 1.988(4) . ?
Cu3 O1 1.912(3) . ?
Cu3 O4 1.933(4) . ?
Cu3 O3 1.995(4) . ?
Cu3 N4 2.008(4) . ?
Cu3 O10 2.280(5) . ?
Cu3 Cu4 2.9977(8) . ?
Cu4 O1 1.928(3) . ?
Cu4 O8 1.935(3) . ?
Cu4 O3 1.980(3) . ?
Cu4 N3 1.989(5) . ?
Cu4 O6 2.318(5) . ?
N1 C7 1.292(6) . ?
N1 C1 1.442(7) . ?
N2 C18 1.277(6) . ?
N2 C19 1.467(7) . ?
N3 C37 1.288(7) . ?
N3 C31 1.441(7) . ?
N4 C48 1.278(7) . ?
N4 C49 1.449(7) . ?
O2 C13 1.300(5) . ?
O3 C39 1.302(6) . ?
O4 C61 1.260(7) . ?
O5 C61 1.231(7) . ?
O6 C63 1.230(7) . ?
O7 C63 1.276(7) . ?
O8 C65 1.260(7) . ?
O9 C65 1.236(7) . ?
O10 C67 1.196(8) . ?
O11 C67 1.255(7) . ?
C1 C6 1.379(8) . ?
C1 C2 1.394(8) . ?
C2 C3 1.374(9) . ?
C2 C28 1.491(9) . ?
C3 C4 1.378(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(9) . ?
C5 H5 0.9300 . ?
C6 C27 1.514(8) . ?
C7 C8 1.450(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(7) . ?
C8 C13 1.416(7) . ?
C9 C10 1.382(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.362(8) . ?
C10 C14 1.538(7) . ?
C11 C12 1.424(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.412(7) . ?
C12 C18 1.437(8) . ?
C14 C15 1.510(9) . ?
C14 C16 1.525(9) . ?
C14 C17 1.541(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18 0.9300 . ?
C19 C24 1.383(9) . ?
C19 C20 1.393(9) . ?
C20 C21 1.373(10) . ?
C20 C26 1.502(10) . ?
C21 C22 1.355(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.511(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 C36 1.376(11) . ?
C31 C32 1.401(10) . ?
C32 C33 1.400(10) . ?
C32 C57 1.490(12) . ?
C33 C34 1.348(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.331(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.424(12) . ?
C35 H35 0.9300 . ?
C36 C58 1.507(13) . ?
C37 C38 1.445(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.403(8) . ?
C38 C43 1.419(8) . ?
C39 C40 1.432(7) . ?
C40 C41 1.403(8) . ?
C40 C48 1.434(8) . ?
C41 C42 1.379(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(8) . ?
C42 C44 1.547(8) . ?
C43 H43 0.9300 . ?
C44 C47 1.410(12) . ?
C44 C46 1.515(11) . ?
C44 C45 1.577(15) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48 0.9300 . ?
C49 C54 1.378(11) . ?
C49 C50 1.383(11) . ?
C50 C51 1.419(10) . ?
C50 C56 1.471(11) . ?
C51 C52 1.347(18) . ?
C51 H51 0.9300 . ?
C52 C53 1.327(19) . ?
C52 H52 0.9300 . ?
C53 C54 1.438(14) . ?
C53 H53 0.9300 . ?
C54 C55 1.473(14) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C61 C62 1.508(8) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.515(9) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.512(8) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.534(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C71 O20 1.366(11) . ?
C71 C72 1.370(11) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 O21 1.398(11) . ?
C73 C74 1.440(12) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.298(12) . ?
C75 O22 1.343(11) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.403(14) . ?
C77 O23 1.403(16) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
O20 H20 0.8200 . ?
O21 H21D 0.8200 . ?
O22 H22A 0.8200 . ?
O23 H23C 0.8200 . ?

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
O7 Cu1 O1 96.35(15) . . ?
O7 Cu1 O2 174.79(15) . . ?
O1 Cu1 O2 79.21(14) . . ?
O7 Cu1 N2 95.02(17) . . ?
O1 Cu1 N2 157.63(16) . . ?
O2 Cu1 N2 90.08(16) . . ?
O7 Cu1 O5 91.70(17) . . ?
O1 Cu1 O5 94.41(14) . . ?
O2 Cu1 O5 85.97(17) . . ?
N2 Cu1 O5 104.45(17) . . ?
O7 Cu1 Cu2 134.32(12) . . ?
O1 Cu1 Cu2 38.58(10) . . ?
O2 Cu1 Cu2 40.95(10) . . ?
N2 Cu1 Cu2 129.60(13) . . ?
O5 Cu1 Cu2 86.53(12) . . ?
O1 Cu2 O11 100.48(16) . . ?
O1 Cu2 O2 79.30(14) . . ?
O11 Cu2 O2 178.09(18) . . ?
O1 Cu2 N1 161.78(17) . . ?
O11 Cu2 N1 91.88(17) . . ?
O2 Cu2 N1 88.78(16) . . ?
O1 Cu2 Cu1 39.02(10) . . ?
O11 Cu2 Cu1 139.34(12) . . ?
O2 Cu2 Cu1 40.61(10) . . ?
N1 Cu2 Cu1 126.58(13) . . ?
O1 Cu3 O4 98.15(14) . . ?
O1 Cu3 O3 79.70(13) . . ?
O4 Cu3 O3 173.71(19) . . ?
O1 Cu3 N4 163.71(17) . . ?
O4 Cu3 N4 91.03(17) . . ?
O3 Cu3 N4 89.75(16) . . ?
O1 Cu3 O10 94.39(16) . . ?
O4 Cu3 O10 95.8(2) . . ?
O3 Cu3 O10 90.2(2) . . ?
N4 Cu3 O10 98.05(19) . . ?
O1 Cu3 Cu4 38.88(10) . . ?
O4 Cu3 Cu4 136.47(11) . . ?
O3 Cu3 Cu4 40.87(9) . . ?
N4 Cu3 Cu4 129.00(13) . . ?
O10 Cu3 Cu4 94.56(15) . . ?
O1 Cu4 O8 95.95(14) . . ?
O1 Cu4 O3 79.68(14) . . ?
O8 Cu4 O3 174.47(17) . . ?
O1 Cu4 N3 163.56(18) . . ?
O8 Cu4 N3 94.92(17) . . ?
O3 Cu4 N3 90.08(16) . . ?
O1 Cu4 O6 97.48(16) . . ?
O8 Cu4 O6 89.58(17) . . ?
O3 Cu4 O6 87.65(17) . . ?
N3 Cu4 O6 94.89(19) . . ?
O1 Cu4 Cu3 38.49(9) . . ?
O8 Cu4 Cu3 134.18(12) . . ?
O3 Cu4 Cu3 41.24(10) . . ?
N3 Cu4 Cu3 130.46(13) . . ?
O6 Cu4 Cu3 92.03(11) . . ?
C7 N1 C1 115.3(4) . . ?
C7 N1 Cu2 124.1(4) . . ?
C1 N1 Cu2 120.6(3) . . ?
C18 N2 C19 114.4(4) . . ?
C18 N2 Cu1 124.7(4) . . ?
C19 N2 Cu1 120.7(3) . . ?
C37 N3 C31 116.2(5) . . ?
C37 N3 Cu4 124.1(4) . . ?
C31 N3 Cu4 119.6(3) . . ?
C48 N4 C49 115.8(4) . . ?
C48 N4 Cu3 124.5(4) . . ?
C49 N4 Cu3 119.6(3) . . ?
Cu2 O1 Cu3 117.76(17) . . ?
Cu2 O1 Cu1 102.41(14) . . ?
Cu3 O1 Cu1 113.27(17) . . ?
Cu2 O1 Cu4 114.57(17) . . ?
Cu3 O1 Cu4 102.64(14) . . ?
Cu1 O1 Cu4 105.96(16) . . ?
C13 O2 Cu1 131.8(3) . . ?
C13 O2 Cu2 129.0(3) . . ?
Cu1 O2 Cu2 98.45(13) . . ?
C39 O3 Cu4 128.1(3) . . ?
C39 O3 Cu3 132.3(3) . . ?
Cu4 O3 Cu3 97.89(15) . . ?
C61 O4 Cu3 132.7(4) . . ?
C61 O5 Cu1 125.8(4) . . ?
C63 O6 Cu4 120.3(4) . . ?
C63 O7 Cu1 121.3(4) . . ?
C65 O8 Cu4 125.3(4) . . ?
C67 O10 Cu3 128.3(4) . . ?
C67 O11 Cu2 129.6(4) . . ?
C6 C1 C2 121.5(5) . . ?
C6 C1 N1 120.6(5) . . ?
C2 C1 N1 117.9(5) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 C28 120.9(6) . . ?
C1 C2 C28 120.9(6) . . ?
C2 C3 C4 122.1(6) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.3(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.2(6) . . ?
C1 C6 C27 121.8(6) . . ?
C5 C6 C27 120.0(6) . . ?
N1 C7 C8 127.3(5) . . ?
N1 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C9 C8 C13 119.5(5) . . ?
C9 C8 C7 117.6(5) . . ?
C13 C8 C7 122.7(4) . . ?
C10 C9 C8 123.6(5) . . ?
C10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C11 C10 C9 116.8(5) . . ?
C11 C10 C14 122.5(5) . . ?
C9 C10 C14 120.4(5) . . ?
C10 C11 C12 123.0(5) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 C18 123.5(4) . . ?
C11 C12 C18 117.5(5) . . ?
O2 C13 C12 120.9(5) . . ?
O2 C13 C8 121.1(5) . . ?
C12 C13 C8 118.0(4) . . ?
C15 C14 C16 109.4(6) . . ?
C15 C14 C10 108.5(5) . . ?
C16 C14 C10 110.2(5) . . ?
C15 C14 C17 108.0(6) . . ?
C16 C14 C17 109.8(6) . . ?
C10 C14 C17 110.9(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C12 128.6(5) . . ?
N2 C18 H18 115.7 . . ?
C12 C18 H18 115.7 . . ?
C24 C19 C20 122.2(6) . . ?
C24 C19 N2 119.0(6) . . ?
C20 C19 N2 118.7(5) . . ?
C21 C20 C19 117.4(7) . . ?
C21 C20 C26 120.8(7) . . ?
C19 C20 C26 121.7(6) . . ?
C22 C21 C20 121.6(9) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 120.5(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 120.7(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 117.5(7) . . ?
C19 C24 C25 121.9(6) . . ?
C23 C24 C25 120.6(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C27 H27A 109.5 . . ?
C6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C28 H28A 109.5 . . ?
C2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C31 C32 124.3(7) . . ?
C36 C31 N3 116.3(7) . . ?
C32 C31 N3 119.3(7) . . ?
C33 C32 C31 114.4(9) . . ?
C33 C32 C57 123.1(8) . . ?
C31 C32 C57 122.4(6) . . ?
C34 C33 C32 123.3(10) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C35 C34 C33 120.5(9) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 121.5(11) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 116.0(9) . . ?
C31 C36 C58 124.5(7) . . ?
C35 C36 C58 119.5(9) . . ?
N3 C37 C38 127.2(5) . . ?
N3 C37 H37 116.4 . . ?
C38 C37 H37 116.4 . . ?
C39 C38 C43 120.3(5) . . ?
C39 C38 C37 123.7(5) . . ?
C43 C38 C37 116.0(5) . . ?
O3 C39 C38 122.0(5) . . ?
O3 C39 C40 120.2(5) . . ?
C38 C39 C40 117.7(5) . . ?
C41 C40 C39 118.6(5) . . ?
C41 C40 C48 117.8(5) . . ?
C39 C40 C48 123.6(5) . . ?
C42 C41 C40 124.7(5) . . ?
C42 C41 H41 117.6 . . ?
C40 C41 H41 117.6 . . ?
C41 C42 C43 115.9(5) . . ?
C41 C42 C44 122.7(6) . . ?
C43 C42 C44 121.4(6) . . ?
C42 C43 C38 122.8(6) . . ?
C42 C43 H43 118.6 . . ?
C38 C43 H43 118.6 . . ?
C47 C44 C46 113.0(9) . . ?
C47 C44 C42 112.8(7) . . ?
C46 C44 C42 109.4(6) . . ?
C47 C44 C45 108.7(10) . . ?
C46 C44 C45 106.4(8) . . ?
C42 C44 C45 106.2(7) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 C40 129.5(5) . . ?
N4 C48 H48 115.2 . . ?
C40 C48 H48 115.2 . . ?
C54 C49 C50 124.4(7) . . ?
C54 C49 N4 118.0(8) . . ?
C50 C49 N4 117.5(6) . . ?
C49 C50 C51 117.0(9) . . ?
C49 C50 C56 122.8(6) . . ?
C51 C50 C56 120.2(10) . . ?
C52 C51 C50 119.6(12) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C53 C52 C51 122.7(12) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 121.6(13) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C49 C54 C53 114.7(11) . . ?
C49 C54 C55 122.4(8) . . ?
C53 C54 C55 122.8(10) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O5 C61 O4 126.8(5) . . ?
O5 C61 C62 118.9(6) . . ?
O4 C61 C62 114.2(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O6 C63 O7 125.4(6) . . ?
O6 C63 C64 119.1(6) . . ?
O7 C63 C64 115.5(6) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O9 C65 O8 126.1(5) . . ?
O9 C65 C66 118.5(6) . . ?
O8 C65 C66 115.4(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O10 C67 O11 128.0(6) . . ?
O10 C67 C68 118.8(6) . . ?
O11 C67 C68 113.3(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O20 C71 C72 115.2(11) . . ?
O20 C71 H71A 108.5 . . ?
C72 C71 H71A 108.5 . . ?
O20 C71 H71B 108.5 . . ?
C72 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O21 C73 C74 115.8(12) . . ?
O21 C73 H73A 108.3 . . ?
C74 C73 H73A 108.3 . . ?
O21 C73 H73B 108.3 . . ?
C74 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 O22 133.4(14) . . ?
C76 C75 H75A 103.9 . . ?
O22 C75 H75A 103.9 . . ?
C76 C75 H75B 103.9 . . ?
O22 C75 H75B 103.9 . . ?
H75A C75 H75B 105.4 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 O23 133(3) . . ?
C78 C77 H77A 103.9 . . ?
O23 C77 H77A 103.9 . . ?
C78 C77 H77B 103.9 . . ?
O23 C77 H77B 103.9 . . ?
H77A C77 H77B 105.4 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C71 O20 H20 109.5 . . ?
C73 O21 H21D 109.5 . . ?
C75 O22 H22A 109.5 . . ?
C77 O23 H23C 109.5 . . ?

_refine_diff_density_max         1.099
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.095

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_2-1-2-MeCN
_database_code_depnum_ccdc_archive 'CCDC 1040534'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C64 H74 Cu4 N4 O11, 4(C2 H3 N)
;

_chemical_formula_sum            'C72 H86 Cu4 N8 O11'
_chemical_formula_weight         1493.64

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'

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

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

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

_cell_length_a                   23.6777(5)
_cell_length_b                   12.2318(3)
_cell_length_c                   27.2068(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.205(2)
_cell_angle_gamma                90
_cell_volume                     7242.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13724
_cell_measurement_theta_min      3.340
_cell_measurement_theta_max      28.7230

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             3112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.222
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scans'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            41758
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.854
_diffrn_reflns_theta_max         29.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16766
_reflns_number_gt                13380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXT (Sheldrick, unpublished)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+4.7723P] 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         16766
_refine_ls_number_parameters     880
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C73 C 0.44783(14) 0.4205(2) 0.01648(11) 0.0391(7) Uani 1 1 d . . . . .
C72 C 0.45190(13) 0.2646(3) 0.14320(11) 0.0408(7) Uani 1 1 d . . . . .
H72A H 0.4456 0.3383 0.1300 0.061 Uiso 1 1 calc R U . . .
H72B H 0.4834 0.2635 0.1787 0.061 Uiso 1 1 calc R U . . .
H72C H 0.4143 0.2365 0.1439 0.061 Uiso 1 1 calc R U . . .
N6 N 0.47549(15) 0.4496(2) 0.05803(10) 0.0613(8) Uani 1 1 d . . . . .
C77 C 0.01468(16) 0.0117(3) 0.43983(13) 0.0474(8) Uani 1 1 d . . . . .
N8 N 0.05982(15) 0.0269(3) 0.47425(12) 0.0723(10) Uani 1 1 d . . . . .
C71 C 0.4704(2) 0.1982(3) 0.10899(16) 0.0714(12) Uani 1 1 d . . . . .
C86 C -0.04320(15) -0.0081(3) 0.39569(15) 0.0667(11) Uani 1 1 d . . . . .
H86A H -0.0542 0.0546 0.3726 0.100 Uiso 1 1 calc R U . . .
H86B H -0.0745 -0.0215 0.4091 0.100 Uiso 1 1 calc R U . . .
H86C H -0.0394 -0.0708 0.3759 0.100 Uiso 1 1 calc R U . . .
C74 C 0.41278(17) 0.3818(4) -0.03685(13) 0.0731(13) Uani 1 1 d . . . . .
H74A H 0.4186 0.3044 -0.0384 0.110 Uiso 1 1 calc R U . . .
H74B H 0.4263 0.4183 -0.0615 0.110 Uiso 1 1 calc R U . . .
H74C H 0.3700 0.3970 -0.0462 0.110 Uiso 1 1 calc R U . . .
C76 C 0.16126(15) 0.1736(4) 0.43173(14) 0.0696(12) Uani 1 1 d . . . . .
H76A H 0.1421 0.1036 0.4295 0.104 Uiso 1 1 calc R U . . .
H76B H 0.1932 0.1827 0.4667 0.104 Uiso 1 1 calc R U . . .
H76C H 0.1786 0.1778 0.4053 0.104 Uiso 1 1 calc R U . . .
C75 C 0.1157(2) 0.2595(4) 0.42218(16) 0.0729(12) Uani 1 1 d . . . . .
N7 N 0.0798(2) 0.3242(4) 0.41447(17) 0.1145(16) Uani 1 1 d . . . . .
N5 N 0.4852(3) 0.1464(3) 0.0823(2) 0.153(2) Uani 1 1 d . . . . .
Cu1 Cu 0.18123(2) 0.06520(2) 0.23620(2) 0.01774(7) Uani 1 1 d . . . . .
Cu4 Cu 0.32427(2) 0.10268(2) 0.25630(2) 0.01683(7) Uani 1 1 d . . . . .
Cu3 Cu 0.26981(2) 0.26420(2) 0.30832(2) 0.01814(7) Uani 1 1 d . . . . .
Cu2 Cu 0.21779(2) 0.25515(2) 0.18532(2) 0.01861(7) Uani 1 1 d . . . . .
O1 O 0.24727(6) 0.16612(13) 0.24837(5) 0.0168(3) Uani 1 1 d . . . . .
O2 O 0.15065(7) 0.14679(13) 0.16706(6) 0.0217(4) Uani 1 1 d . . . . .
O11 O 0.18872(7) 0.31684(14) 0.29581(6) 0.0261(4) Uani 1 1 d . . . . .
O4 O 0.21194(7) 0.00073(14) 0.30679(6) 0.0278(4) Uani 1 1 d . . . . .
O3 O 0.35159(6) 0.20601(13) 0.31729(6) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.09621(8) 0.00423(16) 0.21639(7) 0.0196(4) Uani 1 1 d . . . . .
O6 O 0.29691(7) 0.00718(14) 0.19562(6) 0.0233(4) Uani 1 1 d . . . . .
O9 O 0.28609(7) 0.35673(13) 0.20859(6) 0.0235(4) Uani 1 1 d . . . . .
C47 C 0.37015(10) 0.4046(2) 0.37890(9) 0.0223(5) Uani 1 1 d . . . . .
H47 H 0.3829 0.4697 0.3977 0.027 Uiso 1 1 calc R U . . .
O5 O 0.26262(8) 0.13293(15) 0.36485(6) 0.0311(4) Uani 1 1 d . . . . .
O8 O 0.35557(8) 0.23141(14) 0.21008(7) 0.0271(4) Uani 1 1 d . . . . .
N4 N 0.31158(8) 0.39087(16) 0.35548(7) 0.0206(4) Uani 1 1 d . . . . .
C37 C 0.45870(9) 0.16854(18) 0.35427(8) 0.0156(4) Uani 1 1 d . . . . .
C45 C 0.41870(10) 0.33141(19) 0.37970(8) 0.0198(5) Uani 1 1 d . . . . .
N1 N 0.18968(8) 0.29655(17) 0.10910(7) 0.0220(4) Uani 1 1 d . . . . .
C60 C 0.24205(10) 0.0389(2) 0.35316(9) 0.0239(5) Uani 1 1 d . . . . .
N3 N 0.40505(8) 0.02745(15) 0.28846(7) 0.0165(4) Uani 1 1 d . . . . .
C38 C 0.51719(10) 0.19651(19) 0.39191(8) 0.0180(5) Uani 1 1 d . . . . .
H38 H 0.5499 0.1503 0.3960 0.022 Uiso 1 1 calc R U . . .
O10 O 0.15712(8) 0.37080(15) 0.21024(7) 0.0311(4) Uani 1 1 d . . . . .
C20 C 0.07379(11) -0.0062(2) 0.29592(9) 0.0298(6) Uani 1 1 d . . . . .
C16 C 0.04663(10) 0.08848(19) 0.12766(8) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.08707(10) 0.21618(19) 0.08157(8) 0.0210(5) Uani 1 1 d . . . . .
C19 C 0.08457(10) -0.0618(2) 0.25566(8) 0.0226(5) Uani 1 1 d . . . . .
O7 O 0.21498(8) -0.07428(15) 0.20132(7) 0.0364(4) Uani 1 1 d . . . . .
C36 C 0.45344(10) 0.06652(18) 0.32565(8) 0.0170(4) Uani 1 1 d . . . . .
H36 H 0.4890 0.0248 0.3353 0.020 Uiso 1 1 calc R U . . .
C15 C -0.01027(10) 0.0935(2) 0.08379(8) 0.0212(5) Uani 1 1 d . . . . .
H15 H -0.0428 0.0528 0.0852 0.025 Uiso 1 1 calc R U . . .
C53 C 0.25613(10) 0.5654(2) 0.33077(9) 0.0249(5) Uani 1 1 d . . . . .
C10 C -0.02036(10) 0.1561(2) 0.03847(8) 0.0218(5) Uani 1 1 d . . . . .
C17 C 0.09670(10) 0.15135(19) 0.12707(8) 0.0185(5) Uani 1 1 d . . . . .
C62 C 0.25567(11) -0.0666(2) 0.18386(9) 0.0248(5) Uani 1 1 d . . . . .
C64 C 0.33953(10) 0.3267(2) 0.21306(9) 0.0221(5) Uani 1 1 d . . . . .
C9 C 0.02934(10) 0.2160(2) 0.03844(9) 0.0238(5) Uani 1 1 d . . . . .
H9 H 0.0243 0.2579 0.0085 0.029 Uiso 1 1 calc R U . . .
C44 C 0.47865(10) 0.3572(2) 0.41528(9) 0.0225(5) Uani 1 1 d . . . . .
H44 H 0.4851 0.4225 0.4343 0.027 Uiso 1 1 calc R U . . .
C57 C 0.44954(12) 0.0182(2) 0.20440(10) 0.0296(6) Uani 1 1 d . . . . .
H57A H 0.4611 -0.0009 0.1754 0.044 Uiso 1 1 calc R U . . .
H57B H 0.4831 0.0550 0.2317 0.044 Uiso 1 1 calc R U . . .
H57C H 0.4144 0.0657 0.1915 0.044 Uiso 1 1 calc R U . . .
C11 C -0.08328(10) 0.1573(2) -0.00870(9) 0.0234(5) Uani 1 1 d . . . . .
C30 C 0.41133(10) -0.07827(19) 0.26756(8) 0.0193(5) Uani 1 1 d . . . . .
C46 C 0.40765(10) 0.23447(18) 0.34882(8) 0.0168(4) Uani 1 1 d . . . . .
C32 C 0.43866(11) -0.1861(2) 0.20699(9) 0.0265(5) Uani 1 1 d . . . . .
H32 H 0.4547 -0.1921 0.1809 0.032 Uiso 1 1 calc R U . . .
C39 C 0.52873(10) 0.2900(2) 0.42349(8) 0.0200(5) Uani 1 1 d . . . . .
C31 C 0.43398(10) -0.08330(19) 0.22710(8) 0.0208(5) Uani 1 1 d . . . . .
C6 C 0.26944(11) 0.2825(2) 0.07409(9) 0.0275(6) Uani 1 1 d . . . . .
C35 C 0.39172(11) -0.1703(2) 0.28616(9) 0.0248(5) Uani 1 1 d . . . . .
C18 C 0.04953(10) 0.0205(2) 0.17216(8) 0.0217(5) Uani 1 1 d . . . . .
H18 H 0.0135 -0.0157 0.1684 0.026 Uiso 1 1 calc R U . . .
C26 C 0.07158(13) 0.1168(3) 0.29649(10) 0.0390(7) Uani 1 1 d . . . . .
H26A H 0.0596 0.1406 0.3246 0.058 Uiso 1 1 calc R U . . .
H26B H 0.0423 0.1426 0.2628 0.058 Uiso 1 1 calc R U . . .
H26C H 0.1115 0.1456 0.3024 0.058 Uiso 1 1 calc R U . . .
C33 C 0.41991(11) -0.2790(2) 0.22499(10) 0.0305(6) Uani 1 1 d . . . . .
H33 H 0.4230 -0.3470 0.2109 0.037 Uiso 1 1 calc R U . . .
C66 C 0.15175(10) 0.3648(2) 0.25376(10) 0.0263(5) Uani 1 1 d . . . . .
C7 C 0.13551(10) 0.2769(2) 0.07395(9) 0.0240(5) Uani 1 1 d . . . . .
H7 H 0.1264 0.3047 0.0399 0.029 Uiso 1 1 calc R U . . .
C1 C 0.23218(10) 0.3490(2) 0.09014(9) 0.0254(5) Uani 1 1 d . . . . .
C63 C 0.25993(12) -0.1513(2) 0.14486(11) 0.0391(7) Uani 1 1 d . . . . .
H63A H 0.2254 -0.1999 0.1351 0.059 Uiso 1 1 calc R U . . .
H63B H 0.2973 -0.1922 0.1613 0.059 Uiso 1 1 calc R U . . .
H63C H 0.2598 -0.1154 0.1134 0.059 Uiso 1 1 calc R U . . .
C3 C 0.27696(13) 0.5093(3) 0.07100(12) 0.0456(8) Uani 1 1 d . . . . .
H3 H 0.2801 0.5850 0.0701 0.055 Uiso 1 1 calc R U . . .
C61 C 0.25276(14) -0.0436(2) 0.39753(10) 0.0410(7) Uani 1 1 d . . . . .
H61A H 0.2838 -0.0947 0.3981 0.061 Uiso 1 1 calc R U . . .
H61B H 0.2152 -0.0820 0.3913 0.061 Uiso 1 1 calc R U . . .
H61C H 0.2660 -0.0062 0.4312 0.061 Uiso 1 1 calc R U . . .
C56 C 0.36563(14) -0.1609(2) 0.32859(11) 0.0374(7) Uani 1 1 d . . . . .
H56A H 0.3955 -0.1275 0.3600 0.056 Uiso 1 1 calc R U . . .
H56B H 0.3557 -0.2324 0.3373 0.056 Uiso 1 1 calc R U . . .
H56C H 0.3292 -0.1168 0.3153 0.056 Uiso 1 1 calc R U . . .
C50 C 0.22654(12) 0.5489(2) 0.42001(10) 0.0325(6) Uani 1 1 d . . . . .
H50 H 0.2156 0.5431 0.4492 0.039 Uiso 1 1 calc R U . . .
C24 C 0.08595(11) -0.1753(2) 0.25265(9) 0.0283(6) Uani 1 1 d . . . . .
C49 C 0.26038(11) 0.4655(2) 0.40986(9) 0.0266(5) Uani 1 1 d . . . . .
C25 C 0.09755(14) -0.2322(2) 0.20879(11) 0.0401(7) Uani 1 1 d . . . . .
H25A H 0.0621 -0.2250 0.1759 0.060 Uiso 1 1 calc R U . . .
H25B H 0.1055 -0.3083 0.2175 0.060 Uiso 1 1 calc R U . . .
H25C H 0.1325 -0.1999 0.2049 0.060 Uiso 1 1 calc R U . . .
C21 C 0.06577(12) -0.0698(3) 0.33517(10) 0.0403(7) Uani 1 1 d . . . . .
H21 H 0.0597 -0.0354 0.3632 0.048 Uiso 1 1 calc R U . . .
C5 C 0.30936(12) 0.3334(3) 0.05495(10) 0.0363(7) Uani 1 1 d . . . . .
H5 H 0.3341 0.2910 0.0431 0.044 Uiso 1 1 calc R U . . .
C52 C 0.22338(11) 0.6476(2) 0.34344(10) 0.0318(6) Uani 1 1 d . . . . .
H52 H 0.2110 0.7089 0.3216 0.038 Uiso 1 1 calc R U . . .
C40 C 0.59306(10) 0.3165(2) 0.46579(9) 0.0267(6) Uani 1 1 d D . . . .
C48 C 0.27512(10) 0.4766(2) 0.36526(9) 0.0219(5) Uani 1 1 d . . . . .
C51 C 0.20898(12) 0.6399(2) 0.38773(10) 0.0340(6) Uani 1 1 d . . . . .
H51 H 0.1875 0.6959 0.3958 0.041 Uiso 1 1 calc R U . . .
C67 C 0.09736(12) 0.4184(2) 0.26030(11) 0.0383(7) Uani 1 1 d . . . . .
H67A H 0.0841 0.4803 0.2368 0.057 Uiso 1 1 calc R U . . .
H67B H 0.1093 0.4421 0.2966 0.057 Uiso 1 1 calc R U . . .
H67C H 0.0643 0.3668 0.2515 0.057 Uiso 1 1 calc R U . . .
C55 C 0.28157(14) 0.3676(2) 0.44591(10) 0.0400(7) Uani 1 1 d . . . . .
H55A H 0.2724 0.3022 0.4247 0.060 Uiso 1 1 calc R U . . .
H55B H 0.2608 0.3658 0.4699 0.060 Uiso 1 1 calc R U . . .
H55C H 0.3251 0.3724 0.4662 0.060 Uiso 1 1 calc R U . . .
C13 C -0.12875(12) 0.2204(3) 0.00731(11) 0.0402(7) Uani 1 1 d . . . . .
H13A H -0.1684 0.2196 -0.0217 0.060 Uiso 1 1 calc R U . . .
H13B H -0.1150 0.2946 0.0155 0.060 Uiso 1 1 calc R U . . .
H13C H -0.1315 0.1869 0.0382 0.060 Uiso 1 1 calc R U . . .
C2 C 0.23581(12) 0.4626(2) 0.09029(11) 0.0352(6) Uani 1 1 d . . . . .
C65 C 0.38551(12) 0.4185(2) 0.22285(12) 0.0395(7) Uani 1 1 d . . . . .
H65A H 0.4251 0.3884 0.2288 0.059 Uiso 1 1 calc R U . . .
H65B H 0.3880 0.4595 0.2537 0.059 Uiso 1 1 calc R U . . .
H65C H 0.3726 0.4658 0.1922 0.059 Uiso 1 1 calc R U . . .
C23 C 0.07614(12) -0.2341(3) 0.29280(11) 0.0377(7) Uani 1 1 d . . . . .
H23 H 0.0761 -0.3101 0.2919 0.045 Uiso 1 1 calc R U . . .
C12 C -0.10544(13) 0.0401(2) -0.02365(11) 0.0434(8) Uani 1 1 d . . . . .
H12A H -0.0751 -0.0002 -0.0314 0.065 Uiso 1 1 calc R U . . .
H12B H -0.1434 0.0406 -0.0546 0.065 Uiso 1 1 calc R U . . .
H12C H -0.1117 0.0063 0.0056 0.065 Uiso 1 1 calc R U . . .
C34 C 0.39645(12) -0.2708(2) 0.26412(10) 0.0308(6) Uani 1 1 d . . . . .
H34 H 0.3836 -0.3337 0.2759 0.037 Uiso 1 1 calc R U . . .
C54 C 0.26918(13) 0.5722(2) 0.28108(11) 0.0353(6) Uani 1 1 d . . . . .
H54A H 0.3124 0.5622 0.2903 0.053 Uiso 1 1 calc R U . . .
H54B H 0.2568 0.6426 0.2647 0.053 Uiso 1 1 calc R U . . .
H54C H 0.2467 0.5161 0.2565 0.053 Uiso 1 1 calc R U . . .
C28 C 0.26763(13) 0.1600(2) 0.07832(10) 0.0352(6) Uani 1 1 d . . . . .
H28A H 0.2991 0.1283 0.0689 0.053 Uiso 1 1 calc R U . . .
H28B H 0.2282 0.1335 0.0544 0.053 Uiso 1 1 calc R U . . .
H28C H 0.2744 0.1400 0.1143 0.053 Uiso 1 1 calc R U . . .
C4 C 0.31278(13) 0.4455(3) 0.05340(11) 0.0439(8) Uani 1 1 d . . . . .
H4 H 0.3395 0.4782 0.0403 0.053 Uiso 1 1 calc R U . . .
C22 C 0.06661(12) -0.1817(3) 0.33352(11) 0.0444(8) Uani 1 1 d . . . . .
H22 H 0.0607 -0.2223 0.3600 0.053 Uiso 1 1 calc R U . . .
C27 C 0.19750(15) 0.5321(3) 0.11032(14) 0.0533(9) Uani 1 1 d . . . . .
H27A H 0.1576 0.5424 0.0823 0.080 Uiso 1 1 calc R U . . .
H27B H 0.2170 0.6019 0.1213 0.080 Uiso 1 1 calc R U . . .
H27C H 0.1933 0.4968 0.1402 0.080 Uiso 1 1 calc R U . . .
C14 C -0.07904(12) 0.2120(3) -0.05789(10) 0.0522(9) Uani 1 1 d . . . . .
H14A H -0.0481 0.1762 -0.0665 0.078 Uiso 1 1 calc R U . . .
H14B H -0.0685 0.2877 -0.0503 0.078 Uiso 1 1 calc R U . . .
H14C H -0.1180 0.2064 -0.0876 0.078 Uiso 1 1 calc R U . . .
C41A C 0.6251(5) 0.3999(10) 0.4401(4) 0.0337(6) Uiso 0.291(5) 1 d D U P A 1
H41A H 0.6005 0.4648 0.4290 0.050 Uiso 0.291(5) 1 calc R U P A 1
H41B H 0.6651 0.4186 0.4660 0.050 Uiso 0.291(5) 1 calc R U P A 1
H41C H 0.6290 0.3666 0.4096 0.050 Uiso 0.291(5) 1 calc R U P A 1
C43A C 0.6344(5) 0.2185(8) 0.4817(4) 0.0337(6) Uiso 0.291(5) 1 d D U P A 1
H43A H 0.6358 0.1848 0.4503 0.050 Uiso 0.291(5) 1 calc R U P A 1
H43B H 0.6750 0.2407 0.5051 0.050 Uiso 0.291(5) 1 calc R U P A 1
H43C H 0.6188 0.1670 0.4999 0.050 Uiso 0.291(5) 1 calc R U P A 1
C42A C 0.5887(5) 0.3742(11) 0.5141(4) 0.0337(6) Uiso 0.291(5) 1 d D U P A 1
H42A H 0.5619 0.4363 0.5021 0.050 Uiso 0.291(5) 1 calc R U P A 1
H42B H 0.5726 0.3244 0.5326 0.050 Uiso 0.291(5) 1 calc R U P A 1
H42C H 0.6288 0.3981 0.5378 0.050 Uiso 0.291(5) 1 calc R U P A 1
C43B C 0.6432(4) 0.2406(8) 0.4631(4) 0.0337(6) Uiso 0.322(5) 1 d D U P A 2
H43D H 0.6420 0.2407 0.4274 0.050 Uiso 0.322(5) 1 calc R U P A 2
H43E H 0.6827 0.2660 0.4875 0.050 Uiso 0.322(5) 1 calc R U P A 2
H43F H 0.6365 0.1678 0.4727 0.050 Uiso 0.322(5) 1 calc R U P A 2
C42B C 0.5925(4) 0.3202(9) 0.5200(3) 0.0337(6) Uiso 0.322(5) 1 d D U P A 2
H42D H 0.5605 0.3685 0.5199 0.050 Uiso 0.322(5) 1 calc R U P A 2
H42E H 0.5852 0.2481 0.5302 0.050 Uiso 0.322(5) 1 calc R U P A 2
H42F H 0.6315 0.3464 0.5450 0.050 Uiso 0.322(5) 1 calc R U P A 2
C41B C 0.6126(4) 0.4328(7) 0.4523(3) 0.0337(6) Uiso 0.322(5) 1 d D U P A 2
H41D H 0.6131 0.4314 0.4172 0.050 Uiso 0.322(5) 1 calc R U P A 2
H41E H 0.5837 0.4867 0.4535 0.050 Uiso 0.322(5) 1 calc R U P A 2
H41F H 0.6528 0.4507 0.4781 0.050 Uiso 0.322(5) 1 calc R U P A 2
C43C C 0.6135(3) 0.2133(6) 0.5044(3) 0.0337(6) Uiso 0.387(4) 1 d D U P A 3
H43G H 0.5849 0.2022 0.5209 0.050 Uiso 0.387(4) 1 calc R U P A 3
H43H H 0.6143 0.1496 0.4840 0.050 Uiso 0.387(4) 1 calc R U P A 3
H43I H 0.6538 0.2258 0.5315 0.050 Uiso 0.387(4) 1 calc R U P A 3
C41C C 0.6380(3) 0.3307(7) 0.4414(3) 0.0337(6) Uiso 0.387(4) 1 d D U P A 3
H41G H 0.6364 0.2686 0.4193 0.050 Uiso 0.387(4) 1 calc R U P A 3
H41H H 0.6284 0.3957 0.4199 0.050 Uiso 0.387(4) 1 calc R U P A 3
H41I H 0.6785 0.3370 0.4690 0.050 Uiso 0.387(4) 1 calc R U P A 3
C42C C 0.5929(3) 0.4120(6) 0.5014(3) 0.0337(6) Uiso 0.387(4) 1 d D U P A 3
H42G H 0.5630 0.3991 0.5164 0.050 Uiso 0.387(4) 1 calc R U P A 3
H42H H 0.6328 0.4193 0.5297 0.050 Uiso 0.387(4) 1 calc R U P A 3
H42I H 0.5828 0.4780 0.4806 0.050 Uiso 0.387(4) 1 calc R U P A 3


_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
C73 N6 1.118(3) . ?
C73 C74 1.438(4) . ?
C72 C71 1.427(5) . ?
C77 N8 1.125(4) . ?
C77 C86 1.443(5) . ?
C71 N5 1.120(5) . ?
C76 C75 1.455(6) . ?
C75 N7 1.119(5) . ?
Cu1 O1 1.9159(15) . ?
Cu1 O4 1.9335(15) . ?
Cu1 O2 1.9964(15) . ?
Cu1 N2 2.0111(18) . ?
Cu1 O7 2.2466(18) . ?
Cu1 Cu2 3.0015(4) . ?
Cu4 O1 1.9139(14) . ?
Cu4 O6 1.9149(15) . ?
Cu4 O3 1.9809(14) . ?
Cu4 N3 1.9879(18) . ?
Cu4 O8 2.3117(17) . ?
Cu4 Cu3 3.0013(4) . ?
Cu3 O1 1.9230(14) . ?
Cu3 O11 1.9242(16) . ?
Cu3 O3 1.9856(15) . ?
Cu3 N4 2.0062(19) . ?
Cu3 O5 2.2759(17) . ?
Cu2 O1 1.9165(14) . ?
Cu2 O9 1.9373(16) . ?
Cu2 O2 1.9771(15) . ?
Cu2 N1 1.9778(18) . ?
Cu2 O10 2.3003(18) . ?
O2 C17 1.313(2) . ?
O11 C66 1.277(3) . ?
O4 C60 1.268(3) . ?
O3 C46 1.312(2) . ?
N2 C18 1.289(3) . ?
N2 C19 1.450(3) . ?
O6 C62 1.275(3) . ?
O9 C64 1.276(3) . ?
C47 N4 1.289(3) . ?
C47 C45 1.450(3) . ?
O5 C60 1.241(3) . ?
O8 C64 1.239(3) . ?
N4 C48 1.448(3) . ?
C37 C38 1.402(3) . ?
C37 C46 1.411(3) . ?
C37 C36 1.450(3) . ?
C45 C44 1.403(3) . ?
C45 C46 1.417(3) . ?
N1 C7 1.285(3) . ?
N1 C1 1.449(3) . ?
C60 C61 1.516(3) . ?
N3 C36 1.285(3) . ?
N3 C30 1.444(3) . ?
C38 C39 1.391(3) . ?
O10 C66 1.242(3) . ?
C20 C21 1.393(4) . ?
C20 C19 1.396(3) . ?
C20 C26 1.505(4) . ?
C16 C15 1.406(3) . ?
C16 C17 1.419(3) . ?
C16 C18 1.448(3) . ?
C8 C9 1.408(3) . ?
C8 C17 1.411(3) . ?
C8 C7 1.448(3) . ?
C19 C24 1.392(4) . ?
O7 C62 1.234(3) . ?
C15 C10 1.390(3) . ?
C53 C48 1.389(3) . ?
C53 C52 1.393(3) . ?
C53 C54 1.503(3) . ?
C10 C9 1.386(3) . ?
C10 C11 1.536(3) . ?
C62 C63 1.514(3) . ?
C64 C65 1.512(3) . ?
C44 C39 1.387(3) . ?
C57 C31 1.496(3) . ?
C11 C13 1.521(4) . ?
C11 C12 1.526(4) . ?
C11 C14 1.535(3) . ?
C30 C35 1.387(3) . ?
C30 C31 1.403(3) . ?
C32 C33 1.379(4) . ?
C32 C31 1.393(3) . ?
C39 C40 1.539(3) . ?
C6 C1 1.391(4) . ?
C6 C5 1.393(3) . ?
C6 C28 1.505(4) . ?
C35 C34 1.392(3) . ?
C35 C56 1.513(3) . ?
C33 C34 1.385(4) . ?
C66 C67 1.517(3) . ?
C1 C2 1.392(4) . ?
C3 C4 1.370(4) . ?
C3 C2 1.398(4) . ?
C50 C51 1.376(4) . ?
C50 C49 1.390(3) . ?
C24 C23 1.402(3) . ?
C24 C25 1.497(4) . ?
C49 C48 1.395(3) . ?
C49 C55 1.504(4) . ?
C21 C22 1.370(4) . ?
C5 C4 1.375(4) . ?
C52 C51 1.379(4) . ?
C40 C41C 1.469(7) . ?
C40 C42B 1.480(8) . ?
C40 C43A 1.499(9) . ?
C40 C42C 1.519(7) . ?
C40 C42A 1.531(9) . ?
C40 C43B 1.532(8) . ?
C40 C41B 1.582(8) . ?
C40 C41A 1.589(9) . ?
C40 C43C 1.590(7) . ?
C2 C27 1.494(4) . ?
C23 C22 1.373(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 C73 C74 179.2(4) . . ?
N8 C77 C86 179.8(6) . . ?
N5 C71 C72 179.6(6) . . ?
N7 C75 C76 178.7(6) . . ?
O1 Cu1 O4 97.42(6) . . ?
O1 Cu1 O2 78.99(6) . . ?
O4 Cu1 O2 174.07(7) . . ?
O1 Cu1 N2 161.43(7) . . ?
O4 Cu1 N2 93.44(7) . . ?
O2 Cu1 N2 88.84(7) . . ?
O1 Cu1 O7 99.23(6) . . ?
O4 Cu1 O7 93.02(7) . . ?
O2 Cu1 O7 92.23(7) . . ?
N2 Cu1 O7 95.18(7) . . ?
O1 Cu1 Cu2 38.45(4) . . ?
O4 Cu1 Cu2 135.23(5) . . ?
O2 Cu1 Cu2 40.70(4) . . ?
N2 Cu1 Cu2 127.13(5) . . ?
O7 Cu1 Cu2 100.24(5) . . ?
O1 Cu4 O6 99.59(6) . . ?
O1 Cu4 O3 79.50(6) . . ?
O6 Cu4 O3 177.94(7) . . ?
O1 Cu4 N3 161.06(7) . . ?
O6 Cu4 N3 92.12(7) . . ?
O3 Cu4 N3 89.24(7) . . ?
O1 Cu4 O8 99.09(6) . . ?
O6 Cu4 O8 91.07(7) . . ?
O3 Cu4 O8 87.27(6) . . ?
N3 Cu4 O8 95.49(7) . . ?
O1 Cu4 Cu3 38.65(4) . . ?
O6 Cu4 Cu3 138.24(5) . . ?
O3 Cu4 Cu3 40.89(4) . . ?
N3 Cu4 Cu3 127.94(5) . . ?
O8 Cu4 Cu3 95.60(4) . . ?
O1 Cu3 O11 97.74(6) . . ?
O1 Cu3 O3 79.16(6) . . ?
O11 Cu3 O3 176.85(6) . . ?
O1 Cu3 N4 157.87(7) . . ?
O11 Cu3 N4 93.48(7) . . ?
O3 Cu3 N4 89.26(7) . . ?
O1 Cu3 O5 93.63(6) . . ?
O11 Cu3 O5 91.17(7) . . ?
O3 Cu3 O5 89.60(7) . . ?
N4 Cu3 O5 105.19(7) . . ?
O1 Cu3 Cu4 38.43(4) . . ?
O11 Cu3 Cu4 136.15(5) . . ?
O3 Cu3 Cu4 40.77(4) . . ?
N4 Cu3 Cu4 127.94(5) . . ?
O5 Cu3 Cu4 90.84(5) . . ?
O1 Cu2 O9 96.27(6) . . ?
O1 Cu2 O2 79.46(6) . . ?
O9 Cu2 O2 175.68(6) . . ?
O1 Cu2 N1 159.63(8) . . ?
O9 Cu2 N1 94.09(7) . . ?
O2 Cu2 N1 90.18(7) . . ?
O1 Cu2 O10 97.76(6) . . ?
O9 Cu2 O10 92.70(7) . . ?
O2 Cu2 O10 87.28(7) . . ?
N1 Cu2 O10 99.22(7) . . ?
O1 Cu2 Cu1 38.44(4) . . ?
O9 Cu2 Cu1 134.51(5) . . ?
O2 Cu2 Cu1 41.18(4) . . ?
N1 Cu2 Cu1 129.99(6) . . ?
O10 Cu2 Cu1 90.74(5) . . ?
Cu4 O1 Cu1 115.77(8) . . ?
Cu4 O1 Cu2 109.02(7) . . ?
Cu1 O1 Cu2 103.11(6) . . ?
Cu4 O1 Cu3 102.93(6) . . ?
Cu1 O1 Cu3 118.91(7) . . ?
Cu2 O1 Cu3 106.63(7) . . ?
C17 O2 Cu2 127.10(14) . . ?
C17 O2 Cu1 132.48(14) . . ?
Cu2 O2 Cu1 98.12(6) . . ?
C66 O11 Cu3 126.60(16) . . ?
C60 O4 Cu1 133.00(16) . . ?
C46 O3 Cu4 128.99(14) . . ?
C46 O3 Cu3 132.19(14) . . ?
Cu4 O3 Cu3 98.34(6) . . ?
C18 N2 C19 115.59(19) . . ?
C18 N2 Cu1 126.35(16) . . ?
C19 N2 Cu1 118.03(13) . . ?
C62 O6 Cu4 127.88(15) . . ?
C64 O9 Cu2 121.02(15) . . ?
N4 C47 C45 128.2(2) . . ?
C60 O5 Cu3 127.39(15) . . ?
C64 O8 Cu4 115.68(15) . . ?
C47 N4 C48 114.71(19) . . ?
C47 N4 Cu3 125.46(16) . . ?
C48 N4 Cu3 119.83(14) . . ?
C38 C37 C46 119.7(2) . . ?
C38 C37 C36 116.96(19) . . ?
C46 C37 C36 123.12(19) . . ?
C44 C45 C46 119.9(2) . . ?
C44 C45 C47 116.9(2) . . ?
C46 C45 C47 123.2(2) . . ?
C7 N1 C1 116.58(19) . . ?
C7 N1 Cu2 123.88(16) . . ?
C1 N1 Cu2 119.50(13) . . ?
O5 C60 O4 127.3(2) . . ?
O5 C60 C61 119.2(2) . . ?
O4 C60 C61 113.5(2) . . ?
C36 N3 C30 116.42(18) . . ?
C36 N3 Cu4 125.39(16) . . ?
C30 N3 Cu4 118.15(13) . . ?
C39 C38 C37 123.3(2) . . ?
C66 O10 Cu2 123.71(16) . . ?
C21 C20 C19 116.8(3) . . ?
C21 C20 C26 122.3(3) . . ?
C19 C20 C26 120.9(2) . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 C18 116.7(2) . . ?
C17 C16 C18 123.80(19) . . ?
C9 C8 C17 119.9(2) . . ?
C9 C8 C7 116.5(2) . . ?
C17 C8 C7 123.40(19) . . ?
C24 C19 C20 123.2(2) . . ?
C24 C19 N2 119.8(2) . . ?
C20 C19 N2 116.9(2) . . ?
C62 O7 Cu1 124.50(16) . . ?
N3 C36 C37 127.2(2) . . ?
C10 C15 C16 123.3(2) . . ?
C48 C53 C52 117.4(2) . . ?
C48 C53 C54 121.6(2) . . ?
C52 C53 C54 120.9(2) . . ?
C9 C10 C15 116.25(19) . . ?
C9 C10 C11 122.6(2) . . ?
C15 C10 C11 121.1(2) . . ?
O2 C17 C8 121.3(2) . . ?
O2 C17 C16 120.82(19) . . ?
C8 C17 C16 117.88(19) . . ?
O7 C62 O6 126.5(2) . . ?
O7 C62 C63 119.7(2) . . ?
O6 C62 C63 113.9(2) . . ?
O8 C64 O9 125.6(2) . . ?
O8 C64 C65 119.5(2) . . ?
O9 C64 C65 114.9(2) . . ?
C10 C9 C8 123.1(2) . . ?
C39 C44 C45 123.1(2) . . ?
C13 C11 C12 110.2(2) . . ?
C13 C11 C14 109.0(2) . . ?
C12 C11 C14 108.1(2) . . ?
C13 C11 C10 109.18(19) . . ?
C12 C11 C10 109.4(2) . . ?
C14 C11 C10 110.9(2) . . ?
C35 C30 C31 122.5(2) . . ?
C35 C30 N3 118.8(2) . . ?
C31 C30 N3 118.6(2) . . ?
O3 C46 C37 121.4(2) . . ?
O3 C46 C45 120.8(2) . . ?
C37 C46 C45 117.75(19) . . ?
C33 C32 C31 121.2(2) . . ?
C44 C39 C38 116.14(19) . . ?
C44 C39 C40 121.8(2) . . ?
C38 C39 C40 122.0(2) . . ?
C32 C31 C30 117.5(2) . . ?
C32 C31 C57 121.1(2) . . ?
C30 C31 C57 121.3(2) . . ?
C1 C6 C5 117.6(3) . . ?
C1 C6 C28 121.2(2) . . ?
C5 C6 C28 121.2(3) . . ?
C30 C35 C34 117.7(2) . . ?
C30 C35 C56 120.9(2) . . ?
C34 C35 C56 121.5(2) . . ?
N2 C18 C16 127.6(2) . . ?
C32 C33 C34 119.7(2) . . ?
O10 C66 O11 126.2(2) . . ?
O10 C66 C67 119.8(2) . . ?
O11 C66 C67 114.0(2) . . ?
N1 C7 C8 127.2(2) . . ?
C6 C1 C2 122.6(2) . . ?
C6 C1 N1 118.0(2) . . ?
C2 C1 N1 119.4(2) . . ?
C4 C3 C2 121.1(3) . . ?
C51 C50 C49 121.3(2) . . ?
C19 C24 C23 116.8(3) . . ?
C19 C24 C25 121.8(2) . . ?
C23 C24 C25 121.4(3) . . ?
C50 C49 C48 117.6(2) . . ?
C50 C49 C55 121.7(2) . . ?
C48 C49 C55 120.7(2) . . ?
C22 C21 C20 121.6(3) . . ?
C4 C5 C6 121.0(3) . . ?
C51 C52 C53 121.3(3) . . ?
C41C C40 C42C 112.5(4) . . ?
C43A C40 C42A 112.2(6) . . ?
C42B C40 C43B 112.2(5) . . ?
C41C C40 C39 111.5(3) . . ?
C42B C40 C39 110.9(4) . . ?
C43A C40 C39 112.8(4) . . ?
C42C C40 C39 112.9(3) . . ?
C42A C40 C39 110.9(4) . . ?
C43B C40 C39 113.2(4) . . ?
C42B C40 C41B 108.7(5) . . ?
C43B C40 C41B 103.3(5) . . ?
C39 C40 C41B 108.0(4) . . ?
C43A C40 C41A 105.7(6) . . ?
C42A C40 C41A 106.7(6) . . ?
C39 C40 C41A 108.0(4) . . ?
C41C C40 C43C 107.8(4) . . ?
C42C C40 C43C 105.4(4) . . ?
C39 C40 C43C 106.3(3) . . ?
C53 C48 C49 122.5(2) . . ?
C53 C48 N4 120.0(2) . . ?
C49 C48 N4 117.5(2) . . ?
C50 C51 C52 119.8(2) . . ?
C1 C2 C3 117.3(3) . . ?
C1 C2 C27 121.6(2) . . ?
C3 C2 C27 121.1(3) . . ?
C22 C23 C24 121.3(3) . . ?
C33 C34 C35 121.3(2) . . ?
C3 C4 C5 120.3(3) . . ?
C21 C22 C23 120.1(3) . . ?

_refine_diff_density_max         0.728
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.069

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_2-2-2
_database_code_depnum_ccdc_archive 'CCDC 1040535'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT213_2-2-2               
;
PROBLEM: Atom C167            has ADP max/min Ratio .....        4.3 prolat
RESPONSE: This methyl of a tBu group was difficult to model. The somewhat
prolate ellipse is a reflection of the vibration of this group. 
;
_vrf_PLAT220_2-2-2               
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        6.1 Ratio 
RESPONSE: Some C atoms are in aromatic rings, part of the ligand bound
to the copper cluster, while others are on the periphery of the ligand
in tBu groups. The difference in displacement parameters would be expected
chemically. 
;
_vrf_PLAT222_2-2-2               
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        7.6 Ratio 
RESPONSE: Some are attached to aromatic rings close to the copper. Others
are on tBu groups on the outside of the complexes. As expected there is 
some difference in the displacement parameter of these atoms. 
;
_vrf_PLAT234_2-2-2               
;
PROBLEM: Large Hirshfeld Difference N23    --  C147    ..       0.28 Ang.  
RESPONSE: This is unexpected. These atoms form part of the chelate ring of 
the ligand. This may be an artefact of the refinement but it is not due
to incorrect atom assignment. 
;
_vrf_PLAT341_2-2-2               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0332 Ang.  
RESPONSE: Crystal was weakly scattering and has a huge asymmetric unit. 
It is not unexpected that the C-C bond precision is moderate. The structure
does give very valuble chemical information. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
4(C80 H106 Cu4 N4 O11), 4(C2 N), 11(C2 H3 N)
;

_chemical_formula_sum            'C350 H457 Cu16 N31 O44'
_chemical_formula_weight         6819.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   14.2390(6)
_cell_length_b                   51.092(2)
_cell_length_c                   14.3358(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.806(3)
_cell_angle_gamma                90
_cell_volume                     9138.7(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    35374
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      25.7

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             3590
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.976
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Empirical absorption within Sortav
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            48175
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.594
_diffrn_reflns_theta_max         25.285
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             27844
_reflns_number_gt                12557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.990

_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       'Stoe X-AREA'
_computing_cell_refinement       'Stoe X-AREA'
_computing_data_reduction        'Stoe X-AREA'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1470P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         27844
_refine_ls_number_parameters     1980
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2448
_refine_ls_wR_factor_gt          0.1991
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.875
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54376(15) 0.37452(4) 0.38823(18) 0.0697(6) Uani 1 1 d . . . . .
Cu2 Cu 0.34763(16) 0.40664(4) 0.33501(18) 0.0669(6) Uani 1 1 d . . . . .
Cu3 Cu 0.31852(16) 0.34492(4) 0.25644(18) 0.0711(6) Uani 1 1 d . . . . .
Cu4 Cu 0.39194(15) 0.38478(4) 0.15127(17) 0.0669(6) Uani 1 1 d . . . . .
N1 N 0.6743(11) 0.3701(3) 0.5248(12) 0.068(4) Uani 1 1 d . . . . .
N2 N 0.3414(9) 0.4429(2) 0.3848(11) 0.063(3) Uani 1 1 d . . . . .
N3 N 0.2221(12) 0.3140(3) 0.1871(12) 0.074(4) Uani 1 1 d . . . . .
N4 N 0.4108(10) 0.3830(3) 0.0223(12) 0.075(4) Uani 1 1 d . . . . .
O1 O 0.3943(8) 0.3770(2) 0.2842(8) 0.066(3) Uani 1 1 d . . . . .
O2 O 0.4989(8) 0.4040(2) 0.4502(9) 0.070(3) Uani 1 1 d . . . . .
O3 O 0.3350(9) 0.3486(2) 0.1263(9) 0.071(3) Uani 1 1 d . . . . .
O4 O 0.6126(10) 0.4075(3) 0.3274(11) 0.084(4) Uani 1 1 d . . . . .
O5 O 0.4535(9) 0.4192(2) 0.1905(10) 0.072(3) Uani 1 1 d . . . . .
O6 O 0.2167(9) 0.3996(3) 0.0746(10) 0.089(4) Uani 1 1 d . . . . .
O7 O 0.2077(9) 0.4092(3) 0.2223(11) 0.077(3) Uani 1 1 d . . . . .
O8 O 0.2821(11) 0.3437(2) 0.3658(11) 0.087(4) Uani 1 1 d . . . . .
O9 O 0.2992(11) 0.3843(3) 0.4387(11) 0.086(4) Uani 1 1 d . . . . .
O10 O 0.5779(9) 0.3467(3) 0.3186(11) 0.093(4) Uani 1 1 d . . . . .
O11 O 0.4664(12) 0.3188(3) 0.3360(13) 0.104(5) Uani 1 1 d . . . . .
C1 C 0.7327(14) 0.3454(4) 0.5536(16) 0.076(5) Uani 1 1 d . . . . .
C2 C 0.8048(15) 0.3404(4) 0.5123(17) 0.089(6) Uani 1 1 d . . . . .
C3 C 0.8579(17) 0.3148(4) 0.5469(19) 0.102(7) Uani 1 1 d . . . . .
H3 H 0.9095 0.3101 0.5258 0.122 Uiso 1 1 calc R U . . .
C4 C 0.839(2) 0.2978(4) 0.606(2) 0.116(9) Uani 1 1 d . . . . .
H4 H 0.8763 0.2816 0.6265 0.139 Uiso 1 1 calc R U . . .
C5 C 0.7646(18) 0.3037(4) 0.6358(19) 0.102(7) Uani 1 1 d . . . . .
H5 H 0.7484 0.2911 0.6749 0.123 Uiso 1 1 calc R U . . .
C6 C 0.7107(14) 0.3279(4) 0.6110(17) 0.085(6) Uani 1 1 d . . . . .
C7 C 0.7119(12) 0.3875(3) 0.6008(15) 0.069(5) Uani 1 1 d . . . . .
H7 H 0.7776 0.3832 0.6620 0.082 Uiso 1 1 calc R U . . .
C8 C 0.6653(12) 0.4128(3) 0.6031(14) 0.068(5) Uani 1 1 d . . . . .
C9 C 0.7269(13) 0.4289(4) 0.6870(15) 0.079(5) Uani 1 1 d . . . . .
H9 H 0.7966 0.4233 0.7377 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6904(13) 0.4538(3) 0.7010(14) 0.069(5) Uani 1 1 d . . . . .
C11 C 0.5884(13) 0.4610(3) 0.6241(14) 0.071(5) Uani 1 1 d . . . . .
H11 H 0.5620 0.4776 0.6308 0.085 Uiso 1 1 calc R U . . .
C12 C 0.5211(13) 0.4451(3) 0.5357(13) 0.064(4) Uani 1 1 d . . . . .
C13 C 0.5619(11) 0.4197(3) 0.5260(13) 0.062(4) Uani 1 1 d . . . . .
C14 C 0.4159(12) 0.4551(4) 0.4647(15) 0.071(5) Uani 1 1 d . . . . .
H14 H 0.4001 0.4724 0.4779 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2426(12) 0.4584(3) 0.3225(14) 0.064(4) Uani 1 1 d . . . . .
C16 C 0.1609(13) 0.4564(4) 0.3544(15) 0.076(5) Uani 1 1 d . . . . .
C17 C 0.0666(14) 0.4706(4) 0.2908(16) 0.082(5) Uani 1 1 d . . . . .
H17 H 0.0099 0.4701 0.3079 0.098 Uiso 1 1 calc R U . . .
C18 C 0.0534(14) 0.4853(4) 0.2043(18) 0.087(6) Uani 1 1 d . . . . .
H18 H -0.0111 0.4948 0.1641 0.105 Uiso 1 1 calc R U . . .
C19 C 0.1324(13) 0.4863(3) 0.1758(14) 0.074(5) Uani 1 1 d . . . . .
H19 H 0.1213 0.4965 0.1160 0.089 Uiso 1 1 calc R U . . .
C20 C 0.2287(13) 0.4727(4) 0.2322(14) 0.073(5) Uani 1 1 d . . . . .
C21 C 0.8299(15) 0.3587(5) 0.4538(18) 0.096(7) Uani 1 1 d . . . . .
H21 H 0.7682 0.3712 0.4216 0.115 Uiso 1 1 calc R U . . .
C22 C 0.840(2) 0.3468(5) 0.360(2) 0.124(8) Uani 1 1 d . . . . .
H22A H 0.8578 0.3607 0.3232 0.186 Uiso 1 1 calc R U . . .
H22B H 0.8975 0.3336 0.3867 0.186 Uiso 1 1 calc R U . . .
H22C H 0.7725 0.3385 0.3093 0.186 Uiso 1 1 calc R U . . .
C23 C 0.9290(17) 0.3751(5) 0.527(2) 0.126(9) Uani 1 1 d . . . . .
H23A H 0.9441 0.3876 0.4838 0.188 Uiso 1 1 calc R U . . .
H23B H 0.9151 0.3847 0.5782 0.188 Uiso 1 1 calc R U . . .
H23C H 0.9908 0.3635 0.5650 0.188 Uiso 1 1 calc R U . . .
C24 C 0.6300(15) 0.3331(4) 0.6557(16) 0.083(5) Uani 1 1 d . . . . .
H24 H 0.5915 0.3497 0.6222 0.099 Uiso 1 1 calc R U . . .
C25 C 0.545(2) 0.3116(4) 0.618(2) 0.127(9) Uani 1 1 d . . . . .
H25A H 0.5113 0.3100 0.5407 0.191 Uiso 1 1 calc R U . . .
H25B H 0.5789 0.2950 0.6513 0.191 Uiso 1 1 calc R U . . .
H25C H 0.4907 0.3161 0.6388 0.191 Uiso 1 1 calc R U . . .
C26 C 0.690(2) 0.3378(6) 0.776(2) 0.136(10) Uani 1 1 d . . . . .
H26A H 0.7423 0.3519 0.7922 0.203 Uiso 1 1 calc R U . . .
H26B H 0.6385 0.3429 0.7998 0.203 Uiso 1 1 calc R U . . .
H26C H 0.7267 0.3218 0.8123 0.203 Uiso 1 1 calc R U . . .
C27 C 0.7607(14) 0.4713(4) 0.7937(14) 0.076(5) Uani 1 1 d . . . . .
C28 C 0.7934(16) 0.4559(5) 0.9005(18) 0.100(7) Uani 1 1 d . . . . .
H28A H 0.8285 0.4395 0.8999 0.150 Uiso 1 1 calc R U . . .
H28B H 0.8429 0.4666 0.9612 0.150 Uiso 1 1 calc R U . . .
H28C H 0.7291 0.4521 0.9066 0.150 Uiso 1 1 calc R U . . .
C29 C 0.8663(15) 0.4779(4) 0.7893(18) 0.099(7) Uani 1 1 d . . . . .
H29A H 0.9012 0.4616 0.7865 0.148 Uiso 1 1 calc R U . . .
H29B H 0.8486 0.4884 0.7256 0.148 Uiso 1 1 calc R U . . .
H29C H 0.9148 0.4879 0.8529 0.148 Uiso 1 1 calc R U . . .
C30 C 0.7076(16) 0.4962(4) 0.7979(18) 0.107(8) Uani 1 1 d . . . . .
H30A H 0.7575 0.5066 0.8596 0.161 Uiso 1 1 calc R U . . .
H30B H 0.6868 0.5063 0.7326 0.161 Uiso 1 1 calc R U . . .
H30C H 0.6437 0.4922 0.8042 0.161 Uiso 1 1 calc R U . . .
C31 C 0.1764(13) 0.4408(3) 0.4467(16) 0.078(5) Uani 1 1 d . . . . .
H31 H 0.2432 0.4302 0.4709 0.093 Uiso 1 1 calc R U . . .
C32 C 0.0821(15) 0.4217(4) 0.4149(19) 0.100(7) Uani 1 1 d . . . . .
H32A H 0.0933 0.4114 0.4771 0.150 Uiso 1 1 calc R U . . .
H32B H 0.0152 0.4317 0.3884 0.150 Uiso 1 1 calc R U . . .
H32C H 0.0777 0.4100 0.3589 0.150 Uiso 1 1 calc R U . . .
C33 C 0.1900(19) 0.4581(4) 0.5396(18) 0.106(7) Uani 1 1 d . . . . .
H33A H 0.2001 0.4470 0.5995 0.159 Uiso 1 1 calc R U . . .
H33B H 0.2527 0.4694 0.5615 0.159 Uiso 1 1 calc R U . . .
H33C H 0.1258 0.4689 0.5172 0.159 Uiso 1 1 calc R U . . .
C34 C 0.3188(14) 0.4742(4) 0.2033(16) 0.076(5) Uani 1 1 d . . . . .
H34 H 0.3673 0.4590 0.2376 0.091 Uiso 1 1 calc R U . . .
C35 C 0.2761(17) 0.4718(5) 0.0841(16) 0.104(7) Uani 1 1 d . . . . .
H35A H 0.2340 0.4557 0.0584 0.156 Uiso 1 1 calc R U . . .
H35B H 0.2306 0.4869 0.0480 0.156 Uiso 1 1 calc R U . . .
H35C H 0.3362 0.4712 0.0689 0.156 Uiso 1 1 calc R U . . .
C36 C 0.3850(16) 0.4988(4) 0.2486(19) 0.104(7) Uani 1 1 d . . . . .
H36A H 0.4108 0.4996 0.3254 0.156 Uiso 1 1 calc R U . . .
H36B H 0.4463 0.4985 0.2352 0.156 Uiso 1 1 calc R U . . .
H36C H 0.3407 0.5142 0.2143 0.156 Uiso 1 1 calc R U . . .
C41 C 0.155(2) 0.3036(4) 0.2312(19) 0.096(6) Uani 1 1 d . . . . .
C42 C 0.197(2) 0.2819(5) 0.300(2) 0.117(8) Uani 1 1 d . . . . .
C43 C 0.133(3) 0.2716(6) 0.343(3) 0.151(12) Uani 1 1 d . . . . .
H43 H 0.1583 0.2575 0.3926 0.181 Uiso 1 1 calc R U . . .
C44 C 0.037(4) 0.2820(6) 0.313(3) 0.164(14) Uani 1 1 d . . . . .
H44 H -0.0084 0.2735 0.3358 0.197 Uiso 1 1 calc R U . . .
C45 C -0.001(2) 0.3041(7) 0.253(2) 0.138(10) Uani 1 1 d . . . . .
H45 H -0.0678 0.3115 0.2398 0.166 Uiso 1 1 calc R U . . .
C46 C 0.0623(19) 0.3163(5) 0.2068(19) 0.103(7) Uani 1 1 d . . . . .
C47 C 0.2100(14) 0.3023(3) 0.1020(16) 0.075(5) Uani 1 1 d . . . . .
H47 H 0.1642 0.2875 0.0801 0.090 Uiso 1 1 calc R U . . .
C48 C 0.2568(13) 0.3090(4) 0.0364(14) 0.071(4) Uani 1 1 d . . . . .
C49 C 0.2323(14) 0.2923(4) -0.0522(17) 0.086(6) Uani 1 1 d . . . . .
H49 H 0.1927 0.2767 -0.0597 0.104 Uiso 1 1 calc R U . . .
C50 C 0.2639(13) 0.2978(3) -0.1282(16) 0.078(5) Uani 1 1 d . . . . .
C51 C 0.3197(14) 0.3203(3) -0.1141(17) 0.082(5) Uani 1 1 d . . . . .
H51 H 0.3422 0.3245 -0.1648 0.098 Uiso 1 1 calc R U . . .
C52 C 0.3468(13) 0.3381(3) -0.0280(15) 0.074(5) Uani 1 1 d . . . . .
C53 C 0.3162(13) 0.3318(3) 0.0492(16) 0.069(5) Uani 1 1 d . . . . .
C54 C 0.3928(13) 0.3624(3) -0.0355(15) 0.073(5) Uani 1 1 d . . . . .
H54 H 0.4125 0.3635 -0.0899 0.088 Uiso 1 1 calc R U . . .
C55 C 0.4416(15) 0.4057(4) -0.0161(15) 0.078(5) Uani 1 1 d . . . . .
C56 C 0.3613(15) 0.4211(4) -0.0948(16) 0.081(5) Uani 1 1 d . . . . .
C57 C 0.391(2) 0.4436(4) -0.1313(19) 0.100(7) Uani 1 1 d . . . . .
H57 H 0.3367 0.4538 -0.1866 0.121 Uiso 1 1 calc R U . . .
C58 C 0.495(2) 0.4509(5) -0.089(2) 0.122(9) Uani 1 1 d . . . . .
H58 H 0.5132 0.4667 -0.1107 0.146 Uiso 1 1 calc R U . . .
C59 C 0.575(2) 0.4349(5) -0.012(2) 0.114(8) Uani 1 1 d . . . . .
H59 H 0.6480 0.4397 0.0135 0.137 Uiso 1 1 calc R U . . .
C60 C 0.5536(14) 0.4127(4) 0.0284(16) 0.082(5) Uani 1 1 d . . . . .
C61 C 0.306(3) 0.2687(5) 0.337(3) 0.143(11) Uani 1 1 d . . . . .
H61 H 0.3537 0.2819 0.3285 0.172 Uiso 1 1 calc R U . . .
C62 C 0.291(2) 0.2464(6) 0.259(2) 0.146(10) Uani 1 1 d . . . . .
H62A H 0.2546 0.2531 0.1863 0.220 Uiso 1 1 calc R U . . .
H62B H 0.3613 0.2393 0.2753 0.220 Uiso 1 1 calc R U . . .
H62C H 0.2478 0.2326 0.2671 0.220 Uiso 1 1 calc R U . . .
C63 C 0.363(3) 0.2603(5) 0.454(2) 0.161(13) Uani 1 1 d . . . . .
H63A H 0.3702 0.2755 0.4986 0.241 Uiso 1 1 calc R U . . .
H63B H 0.3209 0.2467 0.4645 0.241 Uiso 1 1 calc R U . . .
H63C H 0.4343 0.2535 0.4727 0.241 Uiso 1 1 calc R U . . .
C64 C 0.0225(17) 0.3399(6) 0.137(2) 0.113(8) Uani 1 1 d . . . . .
H64 H 0.0840 0.3466 0.1284 0.136 Uiso 1 1 calc R U . . .
C65 C -0.0654(19) 0.3342(6) 0.028(2) 0.145(11) Uani 1 1 d . . . . .
H65A H -0.0432 0.3201 -0.0034 0.217 Uiso 1 1 calc R U . . .
H65B H -0.1293 0.3287 0.0322 0.217 Uiso 1 1 calc R U . . .
H65C H -0.0818 0.3499 -0.0160 0.217 Uiso 1 1 calc R U . . .
C66 C -0.007(2) 0.3613(5) 0.189(2) 0.123(8) Uani 1 1 d . . . . .
H66A H 0.0529 0.3645 0.2602 0.184 Uiso 1 1 calc R U . . .
H66B H -0.0228 0.3773 0.1461 0.184 Uiso 1 1 calc R U . . .
H66C H -0.0704 0.3560 0.1943 0.184 Uiso 1 1 calc R U . . .
C67 C 0.2332(16) 0.2807(4) -0.2298(18) 0.098(6) Uani 1 1 d . . . . .
C68 C 0.1550(17) 0.2972(4) -0.3267(16) 0.107(7) Uani 1 1 d . . . . .
H68A H 0.0925 0.3020 -0.3188 0.161 Uiso 1 1 calc R U . . .
H68B H 0.1913 0.3131 -0.3307 0.161 Uiso 1 1 calc R U . . .
H68C H 0.1315 0.2870 -0.3920 0.161 Uiso 1 1 calc R U . . .
C69 C 0.3316(19) 0.2728(5) -0.238(2) 0.124(8) Uani 1 1 d . . . . .
H69A H 0.3687 0.2885 -0.2429 0.186 Uiso 1 1 calc R U . . .
H69B H 0.3800 0.2626 -0.1756 0.186 Uiso 1 1 calc R U . . .
H69C H 0.3096 0.2621 -0.3026 0.186 Uiso 1 1 calc R U . . .
C70 C 0.176(2) 0.2557(4) -0.223(2) 0.135(9) Uani 1 1 d . . . . .
H70A H 0.1124 0.2606 -0.2174 0.203 Uiso 1 1 calc R U . . .
H70B H 0.1544 0.2452 -0.2872 0.203 Uiso 1 1 calc R U . . .
H70C H 0.2248 0.2456 -0.1602 0.203 Uiso 1 1 calc R U . . .
C71 C 0.2447(15) 0.4132(4) -0.1448(16) 0.083(5) Uani 1 1 d . . . . .
H71 H 0.2349 0.4029 -0.0909 0.100 Uiso 1 1 calc R U . . .
C72 C 0.2084(16) 0.3957(4) -0.2461(16) 0.097(6) Uani 1 1 d . . . . .
H72A H 0.1325 0.3911 -0.2752 0.145 Uiso 1 1 calc R U . . .
H72B H 0.2185 0.4053 -0.2998 0.145 Uiso 1 1 calc R U . . .
H72C H 0.2515 0.3796 -0.2266 0.145 Uiso 1 1 calc R U . . .
C73 C 0.1694(17) 0.4375(4) -0.1754(17) 0.109(7) Uani 1 1 d . . . . .
H73A H 0.0947 0.4317 -0.2074 0.163 Uiso 1 1 calc R U . . .
H73B H 0.1871 0.4479 -0.1114 0.163 Uiso 1 1 calc R U . . .
H73C H 0.1792 0.4483 -0.2266 0.163 Uiso 1 1 calc R U . . .
C74 C 0.6391(16) 0.3943(4) 0.1079(17) 0.091(6) Uani 1 1 d . . . . .
H74 H 0.6111 0.3859 0.1526 0.110 Uiso 1 1 calc R U . . .
C75 C 0.6646(17) 0.3727(5) 0.0487(19) 0.108(7) Uani 1 1 d . . . . .
H75A H 0.7196 0.3610 0.1005 0.162 Uiso 1 1 calc R U . . .
H75B H 0.5995 0.3626 0.0044 0.162 Uiso 1 1 calc R U . . .
H75C H 0.6909 0.3807 0.0035 0.162 Uiso 1 1 calc R U . . .
C76 C 0.7440(16) 0.4088(5) 0.181(2) 0.116(8) Uani 1 1 d . . . . .
H76A H 0.7966 0.3963 0.2310 0.175 Uiso 1 1 calc R U . . .
H76B H 0.7724 0.4171 0.1385 0.175 Uiso 1 1 calc R U . . .
H76C H 0.7297 0.4223 0.2216 0.175 Uiso 1 1 calc R U . . .
C80 C 0.5477(14) 0.4238(3) 0.2661(16) 0.070(5) Uani 1 1 d . . . . .
C81 C 0.5830(16) 0.4521(3) 0.2701(19) 0.096(7) Uani 1 1 d . . . . .
H81A H 0.5229 0.4625 0.2172 0.145 Uiso 1 1 calc R U . . .
H81B H 0.6059 0.4593 0.3413 0.145 Uiso 1 1 calc R U . . .
H81C H 0.6428 0.4528 0.2545 0.145 Uiso 1 1 calc R U . . .
C82 C 0.1694(14) 0.4093(4) 0.122(2) 0.083(6) Uani 1 1 d . . . . .
C83 C 0.0557(14) 0.4182(4) 0.0521(17) 0.107(8) Uani 1 1 d . . . . .
H83A H 0.0272 0.4254 0.0968 0.160 Uiso 1 1 calc R U . . .
H83B H 0.0542 0.4317 0.0029 0.160 Uiso 1 1 calc R U . . .
H83C H 0.0118 0.4033 0.0115 0.160 Uiso 1 1 calc R U . . .
C84 C 0.2722(15) 0.3609(5) 0.4251(17) 0.085(6) Uani 1 1 d . . . . .
C85 C 0.2215(19) 0.3496(5) 0.4935(18) 0.108(7) Uani 1 1 d . . . . .
H85A H 0.2036 0.3311 0.4761 0.163 Uiso 1 1 calc R U . . .
H85B H 0.2731 0.3513 0.5694 0.163 Uiso 1 1 calc R U . . .
H85C H 0.1563 0.3594 0.4775 0.163 Uiso 1 1 calc R U . . .
C86 C 0.5322(19) 0.3243(4) 0.312(2) 0.108(9) Uani 1 1 d . . . . .
C87 C 0.5730(19) 0.3038(5) 0.262(2) 0.146(12) Uani 1 1 d . . . . .
H87A H 0.6271 0.3118 0.2473 0.219 Uiso 1 1 calc R U . . .
H87B H 0.6049 0.2892 0.3116 0.219 Uiso 1 1 calc R U . . .
H87C H 0.5130 0.2975 0.1956 0.219 Uiso 1 1 calc R U . . .
Cu5 Cu 0.90584(15) 0.62354(4) 0.53343(18) 0.0660(6) Uani 1 1 d . . . . .
Cu6 Cu 1.10087(15) 0.59047(4) 0.58757(17) 0.0666(6) Uani 1 1 d . . . . .
Cu7 Cu 1.05888(15) 0.61324(4) 0.77174(17) 0.0661(5) Uani 1 1 d . . . . .
Cu8 Cu 1.13440(15) 0.65197(4) 0.66422(17) 0.0697(6) Uani 1 1 d . . . . .
O20 O 1.2213(11) 0.5957(3) 0.8490(11) 0.093(4) Uani 1 1 d . . . . .
O21 O 1.0553(8) 0.6201(2) 0.6398(8) 0.066(3) Uani 1 1 d . . . . .
O22 O 0.9481(8) 0.5932(2) 0.4756(9) 0.070(3) Uani 1 1 d . . . . .
O23 O 1.1260(8) 0.6482(2) 0.7963(9) 0.065(3) Uani 1 1 d . . . . .
O24 O 1.1502(9) 0.6123(2) 0.4832(10) 0.078(3) Uani 1 1 d . . . . .
O25 O 1.1670(10) 0.6528(3) 0.5496(11) 0.084(3) Uani 1 1 d . . . . .
O26 O 0.8746(8) 0.6519(2) 0.6022(10) 0.079(4) Uani 1 1 d . . . . .
O27 O 0.9947(11) 0.6793(2) 0.5949(12) 0.090(4) Uani 1 1 d . . . . .
O28 O 0.8328(10) 0.5908(3) 0.5907(11) 0.084(3) Uani 1 1 d . . . . .
O29 O 0.9892(8) 0.5803(2) 0.7330(9) 0.068(3) Uani 1 1 d . . . . .
O31 O 1.2430(9) 0.5878(2) 0.7063(10) 0.073(3) Uani 1 1 d . . . . .
N21 N 0.7709(10) 0.6278(3) 0.3957(12) 0.070(4) Uani 1 1 d . . . . .
N22 N 1.1048(9) 0.5542(3) 0.5377(10) 0.060(3) Uani 1 1 d . . . . .
N23 N 1.2337(11) 0.6815(3) 0.7287(12) 0.073(4) Uani 1 1 d . . . . .
N24 N 1.0424(10) 0.6166(3) 0.9001(12) 0.069(4) Uani 1 1 d . . . . .
C101 C 0.7142(12) 0.6528(3) 0.3691(15) 0.070(5) Uani 1 1 d . . . . .
C102 C 0.7320(15) 0.6698(4) 0.3038(17) 0.084(6) Uani 1 1 d . . . . .
C103 C 0.6779(19) 0.6938(5) 0.280(2) 0.112(8) Uani 1 1 d . . . . .
H103 H 0.6836 0.7057 0.2317 0.135 Uiso 1 1 calc R U . . .
C104 C 0.6149(19) 0.7000(5) 0.328(2) 0.112(8) Uani 1 1 d . . . . .
H104 H 0.5840 0.7169 0.3174 0.134 Uiso 1 1 calc R U . . .
C105 C 0.5966(16) 0.6830(4) 0.389(2) 0.100(7) Uani 1 1 d . . . . .
H105 H 0.5492 0.6876 0.4155 0.120 Uiso 1 1 calc R U . . .
C106 C 0.6476(14) 0.6581(3) 0.4143(16) 0.079(5) Uani 1 1 d . . . . .
C107 C 0.7354(13) 0.6105(3) 0.3210(15) 0.069(5) Uani 1 1 d . . . . .
H107 H 0.6705 0.6148 0.2588 0.083 Uiso 1 1 calc R U . . .
C108 C 0.7828(11) 0.5850(3) 0.3203(13) 0.063(4) Uani 1 1 d . . . . .
C109 C 0.7200(13) 0.5689(3) 0.2325(14) 0.069(5) Uani 1 1 d . . . . .
H109 H 0.6506 0.5747 0.1817 0.083 Uiso 1 1 calc R U . . .
C110 C 0.7564(13) 0.5444(4) 0.2170(14) 0.067(5) Uani 1 1 d . . . . .
C111 C 0.8580(13) 0.5371(3) 0.2941(14) 0.068(4) Uani 1 1 d . . . . .
H111 H 0.8839 0.5204 0.2879 0.082 Uiso 1 1 calc R U . . .
C112 C 0.9249(12) 0.5529(3) 0.3811(13) 0.063(4) Uani 1 1 d . . . . .
C113 C 0.8886(13) 0.5775(3) 0.3970(14) 0.069(5) Uani 1 1 d . . . . .
C114 C 1.0311(13) 0.5431(3) 0.4573(13) 0.061(4) Uani 1 1 d . . . . .
H114 H 1.0468 0.5258 0.4442 0.073 Uiso 1 1 calc R U . . .
C115 C 1.2034(14) 0.5387(3) 0.6011(15) 0.071(5) Uani 1 1 d . . . . .
C116 C 1.2135(14) 0.5247(3) 0.6856(15) 0.071(5) Uani 1 1 d . . . . .
C117 C 1.3104(16) 0.5115(4) 0.7461(16) 0.090(6) Uani 1 1 d . . . . .
H117 H 1.3215 0.5022 0.8078 0.108 Uiso 1 1 calc R U . . .
C118 C 1.3910(15) 0.5120(4) 0.7174(17) 0.091(6) Uani 1 1 d . . . . .
H118 H 1.4563 0.5029 0.7595 0.109 Uiso 1 1 calc R U . . .
C119 C 1.3766(15) 0.5254(4) 0.6290(17) 0.084(5) Uani 1 1 d . . . . .
H119 H 1.4305 0.5250 0.6080 0.100 Uiso 1 1 calc R U . . .
C120 C 1.2822(13) 0.5398(3) 0.5689(15) 0.070(5) Uani 1 1 d . . . . .
C121 C 0.8052(17) 0.6634(4) 0.2592(19) 0.098(7) Uani 1 1 d . . . . .
H121 H 0.8299 0.6449 0.2775 0.118 Uiso 1 1 calc R U . . .
C122 C 0.906(2) 0.6820(6) 0.307(3) 0.154(12) Uani 1 1 d . . . . .
H12A H 0.9441 0.6804 0.3852 0.231 Uiso 1 1 calc R U . . .
H12B H 0.9546 0.6769 0.2796 0.231 Uiso 1 1 calc R U . . .
H12C H 0.8832 0.7002 0.2875 0.231 Uiso 1 1 calc R U . . .
C123 C 0.751(2) 0.6664(8) 0.142(2) 0.182(16) Uani 1 1 d . . . . .
H12D H 0.8009 0.6621 0.1156 0.274 Uiso 1 1 calc R U . . .
H12E H 0.6890 0.6546 0.1095 0.274 Uiso 1 1 calc R U . . .
H12F H 0.7262 0.6845 0.1230 0.274 Uiso 1 1 calc R U . . .
C124 C 0.6249(15) 0.6378(4) 0.4787(15) 0.082(5) Uani 1 1 d . . . . .
H124 H 0.6846 0.6248 0.5082 0.098 Uiso 1 1 calc R U . . .
C125 C 0.615(2) 0.6498(6) 0.569(2) 0.143(10) Uani 1 1 d . . . . .
H12G H 0.6003 0.6361 0.6077 0.215 Uiso 1 1 calc R U . . .
H12H H 0.6819 0.6587 0.6169 0.215 Uiso 1 1 calc R U . . .
H12I H 0.5559 0.6625 0.5405 0.215 Uiso 1 1 calc R U . . .
C126 C 0.5202(15) 0.6236(5) 0.4063(19) 0.121(8) Uani 1 1 d . . . . .
H12J H 0.5252 0.6156 0.3467 0.182 Uiso 1 1 calc R U . . .
H12K H 0.5075 0.6100 0.4469 0.182 Uiso 1 1 calc R U . . .
H12L H 0.4607 0.6361 0.3787 0.182 Uiso 1 1 calc R U . . .
C127 C 0.6834(12) 0.5280(3) 0.1213(14) 0.073(5) Uani 1 1 d . . . . .
C128 C 0.7384(16) 0.5026(4) 0.1173(18) 0.108(8) Uani 1 1 d . . . . .
H12M H 0.6894 0.4924 0.0547 0.162 Uiso 1 1 calc R U . . .
H12N H 0.8032 0.5068 0.1128 0.162 Uiso 1 1 calc R U . . .
H12O H 0.7578 0.4924 0.1818 0.162 Uiso 1 1 calc R U . . .
C129 C 0.6510(15) 0.5435(4) 0.0187(15) 0.087(6) Uani 1 1 d . . . . .
H12P H 0.6038 0.5328 -0.0429 0.131 Uiso 1 1 calc R U . . .
H12Q H 0.6132 0.5595 0.0196 0.131 Uiso 1 1 calc R U . . .
H12R H 0.7153 0.5482 0.0141 0.131 Uiso 1 1 calc R U . . .
C130 C 0.5823(15) 0.5203(4) 0.1275(19) 0.105(7) Uani 1 1 d . . . . .
H13A H 0.5355 0.5097 0.0652 0.158 Uiso 1 1 calc R U . . .
H13B H 0.6027 0.5102 0.1925 0.158 Uiso 1 1 calc R U . . .
H13C H 0.5442 0.5362 0.1286 0.158 Uiso 1 1 calc R U . . .
C131 C 1.1245(15) 0.5242(3) 0.7154(16) 0.077(5) Uani 1 1 d . . . . .
H131 H 1.0807 0.5404 0.6867 0.092 Uiso 1 1 calc R U . . .
C132 C 1.0528(15) 0.5009(3) 0.6617(17) 0.087(6) Uani 1 1 d . . . . .
H13D H 0.9949 0.5003 0.6802 0.130 Uiso 1 1 calc R U . . .
H13E H 1.0220 0.5025 0.5843 0.130 Uiso 1 1 calc R U . . .
H13F H 1.0950 0.4847 0.6858 0.130 Uiso 1 1 calc R U . . .
C133 C 1.1676(17) 0.5235(4) 0.8389(17) 0.095(6) Uani 1 1 d . . . . .
H13G H 1.2137 0.5387 0.8718 0.143 Uiso 1 1 calc R U . . .
H13H H 1.1071 0.5239 0.8535 0.143 Uiso 1 1 calc R U . . .
H13I H 1.2091 0.5074 0.8684 0.143 Uiso 1 1 calc R U . . .
C134 C 1.2705(14) 0.5556(3) 0.4712(15) 0.075(5) Uani 1 1 d . . . . .
H134 H 1.2042 0.5664 0.4457 0.089 Uiso 1 1 calc R U . . .
C135 C 1.2545(18) 0.5384(4) 0.3830(17) 0.101(7) Uani 1 1 d . . . . .
H13J H 1.1944 0.5265 0.3664 0.152 Uiso 1 1 calc R U . . .
H13K H 1.2389 0.5490 0.3202 0.152 Uiso 1 1 calc R U . . .
H13L H 1.3197 0.5281 0.4033 0.152 Uiso 1 1 calc R U . . .
C136 C 1.3642(16) 0.5746(4) 0.500(2) 0.103(7) Uani 1 1 d . . . . .
H13M H 1.3727 0.5858 0.5595 0.155 Uiso 1 1 calc R U . . .
H13N H 1.4302 0.5646 0.5216 0.155 Uiso 1 1 calc R U . . .
H13O H 1.3493 0.5855 0.4385 0.155 Uiso 1 1 calc R U . . .
C141 C 1.3002(14) 0.6911(3) 0.6888(15) 0.074(5) Uani 1 1 d . . . . .
C142 C 1.2723(15) 0.7122(4) 0.6211(18) 0.089(6) Uani 1 1 d . . . . .
C143 C 1.3436(18) 0.7211(4) 0.5841(19) 0.106(7) Uani 1 1 d . . . . .
H143 H 1.3281 0.7364 0.5413 0.128 Uiso 1 1 calc R U . . .
C144 C 1.4365(18) 0.7068(4) 0.6125(18) 0.098(6) Uani 1 1 d . . . . .
H144 H 1.4836 0.7119 0.5862 0.118 Uiso 1 1 calc R U . . .
C145 C 1.4616(17) 0.6853(4) 0.6772(18) 0.095(6) Uani 1 1 d . . . . .
H145 H 1.5254 0.6759 0.6948 0.113 Uiso 1 1 calc R U . . .
C146 C 1.3957(14) 0.6773(4) 0.7174(17) 0.081(5) Uani 1 1 d . . . . .
C147 C 1.2282(15) 0.6958(4) 0.7970(19) 0.094(6) Uani 1 1 d . . . . .
H147 H 1.2644 0.7121 0.8091 0.113 Uiso 1 1 calc R U . . .
C148 C 1.1737(15) 0.6913(3) 0.8625(16) 0.076(5) Uani 1 1 d . . . . .
C149 C 1.1788(19) 0.7103(5) 0.932(2) 0.121(8) Uani 1 1 d . . . . .
H149 H 1.2131 0.7263 0.9322 0.145 Uiso 1 1 calc R U . . .
C150 C 1.138(2) 0.7084(5) 1.004(2) 0.139(10) Uani 1 1 d . U . . .
C151 C 1.096(2) 0.6832(4) 1.005(2) 0.117(8) Uani 1 1 d . U . . .
H151 H 1.0706 0.6800 1.0547 0.140 Uiso 1 1 calc R U . . .
C152 C 1.0890(15) 0.6627(4) 0.9367(16) 0.081(5) Uani 1 1 d . . . . .
C153 C 1.1268(14) 0.6668(4) 0.8585(15) 0.079(5) Uani 1 1 d . . . . .
C154 C 1.0514(13) 0.6378(4) 0.9530(15) 0.076(5) Uani 1 1 d . . . . .
H154 H 1.0314 0.6369 1.0073 0.091 Uiso 1 1 calc R U . . .
C155 C 1.0124(13) 0.5939(4) 0.9410(14) 0.073(5) Uani 1 1 d . . . . .
C156 C 1.0996(16) 0.5799(4) 1.0233(18) 0.092(6) Uani 1 1 d . . . . .
C157 C 1.0720(16) 0.5562(4) 1.0590(18) 0.090(6) Uani 1 1 d . . . . .
H157 H 1.1274 0.5461 1.1132 0.108 Uiso 1 1 calc R U . . .
C158 C 0.9661(19) 0.5478(4) 1.0160(18) 0.098(7) Uani 1 1 d . . . . .
H158 H 0.9505 0.5316 1.0385 0.118 Uiso 1 1 calc R U . . .
C159 C 0.8842(17) 0.5628(5) 0.9413(19) 0.104(7) Uani 1 1 d . . . . .
H159 H 0.8121 0.5573 0.9154 0.124 Uiso 1 1 calc R U . . .
C160 C 0.9048(14) 0.5855(4) 0.9032(15) 0.080(5) Uani 1 1 d . . . . .
C161 C 1.1655(17) 0.7266(5) 0.581(3) 0.140(10) Uani 1 1 d . U . . .
H161 H 1.1227 0.7174 0.6097 0.168 Uiso 1 1 calc R U . . .
C162 C 1.176(3) 0.7542(5) 0.613(3) 0.176(15) Uani 1 1 d . . . . .
H16A H 1.1043 0.7620 0.5843 0.264 Uiso 1 1 calc R U . . .
H16B H 1.2132 0.7554 0.6906 0.264 Uiso 1 1 calc R U . . .
H16C H 1.2166 0.7636 0.5844 0.264 Uiso 1 1 calc R U . . .
C163 C 1.102(2) 0.7255(5) 0.457(3) 0.170(12) Uani 1 1 d . U . . .
H16D H 1.0933 0.7073 0.4337 0.255 Uiso 1 1 calc R U . . .
H16E H 1.0307 0.7334 0.4328 0.255 Uiso 1 1 calc R U . . .
H16F H 1.1405 0.7353 0.4280 0.255 Uiso 1 1 calc R U . . .
C164 C 1.4220(14) 0.6529(4) 0.7817(17) 0.092(6) Uani 1 1 d . . . . .
H164 H 1.3562 0.6481 0.7863 0.111 Uiso 1 1 calc R U . . .
C165 C 1.511(2) 0.6578(5) 0.897(2) 0.129(9) Uani 1 1 d . . . . .
H16G H 1.5270 0.6414 0.9377 0.194 Uiso 1 1 calc R U . . .
H16H H 1.5760 0.6639 0.8962 0.194 Uiso 1 1 calc R U . . .
H16I H 1.4873 0.6710 0.9303 0.194 Uiso 1 1 calc R U . . .
C166 C 1.4477(16) 0.6291(4) 0.7296(19) 0.111(8) Uani 1 1 d . . . . .
H16J H 1.4642 0.6138 0.7759 0.166 Uiso 1 1 calc R U . . .
H16K H 1.3855 0.6253 0.6603 0.166 Uiso 1 1 calc R U . . .
H16L H 1.5095 0.6333 0.7198 0.166 Uiso 1 1 calc R U . . .
C167 C 1.152(3) 0.7296(6) 1.082(3) 0.31(2) Uani 1 1 d D U . . .
C168 C 1.267(4) 0.7367(9) 1.150(4) 0.37(3) Uani 1 1 d D U . . .
H16M H 1.2981 0.7416 1.1046 0.552 Uiso 1 1 calc R U . . .
H16N H 1.2719 0.7516 1.1954 0.552 Uiso 1 1 calc R U . . .
H16O H 1.3058 0.7218 1.1945 0.552 Uiso 1 1 calc R U . . .
C169 C 1.110(4) 0.7227(7) 1.152(4) 0.34(2) Uani 1 1 d D U . . .
H16P H 1.1443 0.7064 1.1900 0.506 Uiso 1 1 calc R U . . .
H16Q H 1.1261 0.7367 1.2043 0.506 Uiso 1 1 calc R U . . .
H16R H 1.0328 0.7201 1.1111 0.506 Uiso 1 1 calc R U . . .
C170 C 1.101(4) 0.7538(8) 1.026(3) 0.37(3) Uani 1 1 d D U . . .
H17A H 1.1296 0.7585 0.9777 0.549 Uiso 1 1 calc R U . . .
H17B H 1.0237 0.7512 0.9845 0.549 Uiso 1 1 calc R U . . .
H17C H 1.1170 0.7679 1.0777 0.549 Uiso 1 1 calc R U . . .
C171 C 1.2142(13) 0.5890(4) 1.0725(15) 0.080(5) Uani 1 1 d . . . . .
H171 H 1.2212 0.6001 1.0187 0.096 Uiso 1 1 calc R U . . .
C172 C 1.2399(16) 0.6063(4) 1.1692(17) 0.104(7) Uani 1 1 d . . . . .
H17D H 1.3145 0.6122 1.2012 0.156 Uiso 1 1 calc R U . . .
H17E H 1.1921 0.6215 1.1467 0.156 Uiso 1 1 calc R U . . .
H17F H 1.2296 0.5962 1.2217 0.156 Uiso 1 1 calc R U . . .
C173 C 1.2971(16) 0.5669(4) 1.1048(18) 0.101(7) Uani 1 1 d . . . . .
H17G H 1.3693 0.5744 1.1359 0.152 Uiso 1 1 calc R U . . .
H17H H 1.2918 0.5556 1.1572 0.152 Uiso 1 1 calc R U . . .
H17I H 1.2832 0.5565 1.0418 0.152 Uiso 1 1 calc R U . . .
C174 C 0.8132(14) 0.6033(4) 0.8222(17) 0.083(6) Uani 1 1 d . . . . .
H174 H 0.8388 0.6119 0.7759 0.099 Uiso 1 1 calc R U . . .
C175 C 0.7839(16) 0.6247(5) 0.8774(19) 0.107(7) Uani 1 1 d . . . . .
H17J H 0.8480 0.6349 0.9235 0.161 Uiso 1 1 calc R U . . .
H17K H 0.7298 0.6362 0.8238 0.161 Uiso 1 1 calc R U . . .
H17L H 0.7551 0.6167 0.9204 0.161 Uiso 1 1 calc R U . . .
C176 C 0.7113(16) 0.5874(5) 0.7498(19) 0.118(8) Uani 1 1 d . . . . .
H17M H 0.7294 0.5736 0.7138 0.176 Uiso 1 1 calc R U . . .
H17N H 0.6826 0.5795 0.7932 0.176 Uiso 1 1 calc R U . . .
H17O H 0.6574 0.5990 0.6965 0.176 Uiso 1 1 calc R U . . .
C180 C 1.1770(13) 0.6358(3) 0.4879(15) 0.066(4) Uani 1 1 d . . . . .
C181 C 1.2216(15) 0.6459(4) 0.4212(16) 0.085(5) Uani 1 1 d . . . . .
H18A H 1.2377 0.6645 0.4355 0.127 Uiso 1 1 calc R U . . .
H18B H 1.2875 0.6363 0.4377 0.127 Uiso 1 1 calc R U . . .
H18C H 1.1693 0.6434 0.3459 0.127 Uiso 1 1 calc R U . . .
C182 C 0.9165(16) 0.6745(4) 0.6118(17) 0.085(6) Uani 1 1 d . . . . .
C183 C 0.8690(19) 0.6962(4) 0.648(2) 0.140(12) Uani 1 1 d . . . . .
H18D H 0.8098 0.6893 0.6569 0.210 Uiso 1 1 calc R U . . .
H18E H 0.9243 0.7034 0.7155 0.210 Uiso 1 1 calc R U . . .
H18F H 0.8420 0.7101 0.5939 0.210 Uiso 1 1 calc R U . . .
C184 C 0.8951(13) 0.5753(4) 0.6585(15) 0.072(5) Uani 1 1 d . . . . .
C185 C 0.8578(14) 0.5467(4) 0.6448(19) 0.102(7) Uani 1 1 d . . . . .
H18G H 0.9126 0.5361 0.7022 0.153 Uiso 1 1 calc R U . . .
H18H H 0.7905 0.5456 0.6474 0.153 Uiso 1 1 calc R U . . .
H18I H 0.8467 0.5401 0.5760 0.153 Uiso 1 1 calc R U . . .
C186 C 1.2730(16) 0.5877(4) 0.8048(18) 0.088(6) Uani 1 1 d . . . . .
C187 C 1.3839(13) 0.5777(4) 0.8758(15) 0.077(5) Uani 1 1 d . . . . .
H18J H 1.4161 0.5720 0.8324 0.115 Uiso 1 1 calc R U . . .
H18K H 1.4275 0.5918 0.9238 0.115 Uiso 1 1 calc R U . . .
H18L H 1.3807 0.5630 0.9178 0.115 Uiso 1 1 calc R U . . .
N200 N 0.8762(15) 0.4763(4) 0.3957(19) 0.121(7) Uani 1 1 d . . . . .
C200 C 0.8562(17) 0.4625(5) 0.445(2) 0.094(7) Uani 1 1 d . . . . .
C201 C 0.836(2) 0.4453(5) 0.519(2) 0.134(10) Uani 1 1 d . . . . .
H20A H 0.9042 0.4383 0.5745 0.201 Uiso 1 1 calc R U . . .
H20B H 0.7892 0.4307 0.4782 0.201 Uiso 1 1 calc R U . . .
H20C H 0.8012 0.4555 0.5513 0.201 Uiso 1 1 calc R U . . .
N201 N 0.5709(16) 0.5217(4) 0.5203(19) 0.123(7) Uani 1 1 d . . . . .
C202 C 0.5840(19) 0.5356(5) 0.461(2) 0.111(8) Uani 1 1 d . . . . .
C203 C 0.610(2) 0.5530(6) 0.401(2) 0.147(11) Uani 1 1 d . . . . .
H20D H 0.6835 0.5593 0.4442 0.220 Uiso 1 1 calc R U . . .
H20E H 0.5604 0.5678 0.3777 0.220 Uiso 1 1 calc R U . . .
H20F H 0.6043 0.5438 0.3381 0.220 Uiso 1 1 calc R U . . .
N202 N 0.4862(16) 0.6156(5) 0.1103(19) 0.131(9) Uani 1 1 d . . . . .
C204 C 0.445(2) 0.6348(7) 0.100(2) 0.116(9) Uani 1 1 d . . . . .
C205 C 0.386(3) 0.6580(8) 0.084(4) 0.24(2) Uani 1 1 d . . . . .
N203 N 0.9969(19) 0.6428(5) 0.156(2) 0.129(8) Uani 1 1 d . . . . .
C206 C 0.9892(19) 0.6223(7) 0.185(2) 0.107(8) Uani 1 1 d . . . . .
C207 C 0.9837(19) 0.5963(6) 0.228(2) 0.131(9) Uani 1 1 d . . . . .
H20G H 1.0249 0.5967 0.3063 0.196 Uiso 1 1 calc R U . . .
H20H H 1.0139 0.5830 0.2011 0.196 Uiso 1 1 calc R U . . .
H20I H 0.9088 0.5920 0.2063 0.196 Uiso 1 1 calc R U . . .
N204 N 0.471(2) 0.7260(7) 0.024(3) 0.193(13) Uani 1 1 d . . . . .
C208 C 0.496(3) 0.7317(8) -0.041(3) 0.162(14) Uani 1 1 d . . . . .
C209 C 0.536(3) 0.7385(6) -0.110(3) 0.180(15) Uani 1 1 d . . . . .
H20J H 0.5211 0.7570 -0.1296 0.270 Uiso 1 1 calc R U . . .
H20K H 0.5012 0.7277 -0.1744 0.270 Uiso 1 1 calc R U . . .
H20L H 0.6135 0.7355 -0.0744 0.270 Uiso 1 1 calc R U . . .
N205 N 0.4481(18) 0.3560(5) 0.7602(19) 0.122(7) Uani 1 1 d . . . . .
C210 C 0.4473(18) 0.3752(5) 0.7269(19) 0.096(6) Uani 1 1 d . . . . .
C211 C 0.4519(19) 0.4020(5) 0.6888(18) 0.106(7) Uani 1 1 d . . . . .
H21A H 0.4093 0.4139 0.7069 0.158 Uiso 1 1 calc R U . . .
H21B H 0.4229 0.4017 0.6114 0.158 Uiso 1 1 calc R U . . .
H21C H 0.5264 0.4080 0.7229 0.158 Uiso 1 1 calc R U . . .
N206 N 0.298(4) 0.7747(10) 0.884(5) 0.157(17) Uiso 0.5 1 d . . P . .
C212 C 0.336(4) 0.7864(11) 0.951(5) 0.129(17) Uiso 0.5 1 d . . P . .
C213 C 0.383(4) 0.8005(11) 1.037(4) 0.139(18) Uiso 0.5 1 d . . P . .
H21E H 0.4268 0.7891 1.0980 0.208 Uiso 0.5 1 calc R U P . .
H21F H 0.3292 0.8095 1.0490 0.208 Uiso 0.5 1 calc R U P . .
H21G H 0.4298 0.8135 1.0293 0.208 Uiso 0.5 1 calc R U P . .
N207 N -0.0371(16) 0.3874(4) 0.8053(17) 0.130(7) Uiso 1 1 d D . . . .
C214 C 0.018(2) 0.3675(5) 0.837(2) 0.160(11) Uiso 1 1 d D . . . .
C215 C 0.115(3) 0.3593(7) 0.933(3) 0.097(8) Uiso 0.5 1 d D . P . .
C216 C 0.017(3) 0.3398(5) 0.807(3) 0.097(8) Uiso 0.5 1 d D . P . .


_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 1.926(10) . ?
Cu1 O10 1.930(14) . ?
Cu1 N1 1.958(15) . ?
Cu1 O2 2.001(12) . ?
Cu1 O4 2.319(13) . ?
Cu1 Cu2 3.003(3) . ?
Cu2 O7 1.869(13) . ?
Cu2 O1 1.934(11) . ?
Cu2 O2 1.989(11) . ?
Cu2 N2 2.003(13) . ?
Cu2 O9 2.230(14) . ?
Cu3 O8 1.875(13) . ?
Cu3 O1 1.895(11) . ?
Cu3 O3 1.997(12) . ?
Cu3 N3 2.014(14) . ?
Cu3 O11 2.282(14) . ?
Cu3 Cu4 3.006(3) . ?
Cu4 O5 1.925(11) . ?
Cu4 O1 1.931(11) . ?
Cu4 O3 1.983(12) . ?
Cu4 N4 1.995(16) . ?
Cu4 O6 2.315(12) . ?
N1 C7 1.31(2) . ?
N1 C1 1.46(2) . ?
N2 C14 1.29(2) . ?
N2 C15 1.480(19) . ?
N3 C47 1.29(2) . ?
N3 C41 1.47(2) . ?
N4 C54 1.29(2) . ?
N4 C55 1.44(2) . ?
O2 C13 1.300(19) . ?
O3 C53 1.32(2) . ?
O4 C80 1.24(2) . ?
O5 C80 1.28(2) . ?
O6 C82 1.26(2) . ?
O7 C82 1.27(3) . ?
O8 C84 1.28(2) . ?
O9 C84 1.25(2) . ?
O10 C86 1.30(3) . ?
O11 C86 1.18(3) . ?
C1 C6 1.35(3) . ?
C1 C2 1.43(3) . ?
C2 C21 1.41(3) . ?
C2 C3 1.47(3) . ?
C3 C4 1.33(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.35(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.41(2) . ?
C5 H5 0.9500 . ?
C6 C24 1.59(3) . ?
C7 C8 1.46(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.37(2) . ?
C8 C13 1.39(2) . ?
C9 C10 1.42(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(2) . ?
C10 C27 1.51(2) . ?
C11 C12 1.42(2) . ?
C11 H11 0.9500 . ?
C12 C14 1.44(2) . ?
C12 C13 1.46(2) . ?
C14 H14 0.9500 . ?
C15 C20 1.41(2) . ?
C15 C16 1.44(2) . ?
C16 C17 1.41(2) . ?
C16 C31 1.47(3) . ?
C17 C18 1.38(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.37(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.39(2) . ?
C19 H19 0.9500 . ?
C20 C34 1.53(2) . ?
C21 C23 1.54(3) . ?
C21 C22 1.55(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.52(3) . ?
C24 C26 1.53(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.50(3) . ?
C27 C29 1.57(2) . ?
C27 C28 1.58(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.53(3) . ?
C31 C32 1.54(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.51(3) . ?
C34 C35 1.52(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C46 1.36(3) . ?
C41 C42 1.41(3) . ?
C42 C43 1.44(3) . ?
C42 C61 1.53(4) . ?
C43 C44 1.33(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.49(3) . ?
C45 H45 0.9500 . ?
C46 C64 1.49(3) . ?
C47 C48 1.43(3) . ?
C47 H47 0.9500 . ?
C48 C53 1.40(2) . ?
C48 C49 1.43(3) . ?
C49 C50 1.39(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.36(2) . ?
C50 C67 1.57(3) . ?
C51 C52 1.43(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.41(3) . ?
C52 C54 1.43(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.40(2) . ?
C55 C60 1.45(2) . ?
C56 C57 1.41(3) . ?
C56 C71 1.51(2) . ?
C57 C58 1.36(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.41(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.38(3) . ?
C59 H59 0.9500 . ?
C60 C74 1.52(3) . ?
C61 C62 1.53(4) . ?
C61 C63 1.53(4) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.48(3) . ?
C64 C66 1.49(3) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.52(3) . ?
C67 C70 1.54(3) . ?
C67 C68 1.55(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.56(3) . ?
C71 C72 1.57(3) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.54(3) . ?
C74 C76 1.54(3) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C80 C81 1.52(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.51(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.58(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.53(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
Cu5 O26 1.923(12) . ?
Cu5 O21 1.939(10) . ?
Cu5 O22 1.982(12) . ?
Cu5 N21 1.995(13) . ?
Cu5 O28 2.321(13) . ?
Cu5 Cu6 3.016(3) . ?
Cu6 O31 1.921(12) . ?
Cu6 O21 1.933(11) . ?
Cu6 O22 1.991(11) . ?
Cu6 N22 1.997(14) . ?
Cu6 O24 2.234(13) . ?
Cu7 O29 1.895(11) . ?
Cu7 O21 1.901(11) . ?
Cu7 N24 1.971(15) . ?
Cu7 O23 1.976(11) . ?
Cu7 O20 2.215(13) . ?
Cu7 Cu8 3.007(3) . ?
Cu8 O25 1.910(14) . ?
Cu8 O21 1.914(11) . ?
Cu8 O23 1.963(12) . ?
Cu8 N23 1.968(16) . ?
Cu8 O27 2.233(13) . ?
O20 C186 1.25(3) . ?
O22 C113 1.308(19) . ?
O23 C153 1.30(2) . ?
O24 C180 1.254(18) . ?
O25 C180 1.29(2) . ?
O26 C182 1.27(2) . ?
O27 C182 1.27(2) . ?
O28 C184 1.24(2) . ?
O29 C184 1.274(19) . ?
O31 C186 1.26(2) . ?
N21 C107 1.29(2) . ?
N21 C101 1.461(19) . ?
N22 C114 1.26(2) . ?
N22 C115 1.48(2) . ?
N23 C147 1.25(2) . ?
N23 C141 1.41(2) . ?
N24 C154 1.30(2) . ?
N24 C155 1.45(2) . ?
C101 C102 1.38(3) . ?
C101 C106 1.41(2) . ?
C102 C103 1.40(3) . ?
C102 C121 1.50(3) . ?
C103 C104 1.41(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.34(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.42(3) . ?
C105 H105 0.9500 . ?
C106 C124 1.52(3) . ?
C107 C108 1.47(2) . ?
C107 H107 0.9500 . ?
C108 C109 1.41(2) . ?
C108 C113 1.43(2) . ?
C109 C110 1.42(2) . ?
C109 H109 0.9500 . ?
C110 C111 1.38(2) . ?
C110 C127 1.51(2) . ?
C111 C112 1.40(2) . ?
C111 H111 0.9500 . ?
C112 C113 1.42(2) . ?
C112 C114 1.46(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.35(2) . ?
C115 C120 1.41(2) . ?
C116 C117 1.40(2) . ?
C116 C131 1.52(3) . ?
C117 C118 1.39(3) . ?
C117 H117 0.9500 . ?
C118 C119 1.37(3) . ?
C118 H118 0.9500 . ?
C119 C120 1.40(2) . ?
C119 H119 0.9500 . ?
C120 C134 1.55(3) . ?
C121 C123 1.48(3) . ?
C121 C122 1.58(3) . ?
C121 H121 1.0000 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 C125 1.50(3) . ?
C124 C126 1.53(3) . ?
C124 H124 1.0000 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C127 C128 1.53(2) . ?
C127 C129 1.53(3) . ?
C127 C130 1.53(3) . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.52(2) . ?
C131 C133 1.57(3) . ?
C131 H131 1.0000 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C135 1.47(3) . ?
C134 C136 1.54(2) . ?
C134 H134 1.0000 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C141 C142 1.37(3) . ?
C141 C146 1.41(2) . ?
C142 C143 1.43(3) . ?
C142 C161 1.53(3) . ?
C143 C144 1.39(3) . ?
C143 H143 0.9500 . ?
C144 C145 1.37(3) . ?
C144 H144 0.9500 . ?
C145 C146 1.38(3) . ?
C145 H145 0.9500 . ?
C146 C164 1.49(3) . ?
C147 C148 1.50(3) . ?
C147 H147 0.9500 . ?
C148 C149 1.37(3) . ?
C148 C153 1.40(2) . ?
C149 C150 1.41(3) . ?
C149 H149 0.9500 . ?
C150 C151 1.43(3) . ?
C150 C167 1.49(3) . ?
C151 C152 1.40(3) . ?
C151 H151 0.9500 . ?
C152 C154 1.44(2) . ?
C152 C153 1.47(3) . ?
C154 H154 0.9500 . ?
C155 C160 1.42(2) . ?
C155 C156 1.42(2) . ?
C156 C157 1.44(3) . ?
C156 C171 1.51(2) . ?
C157 C158 1.39(3) . ?
C157 H157 0.9500 . ?
C158 C159 1.38(3) . ?
C158 H158 0.9500 . ?
C159 C160 1.37(3) . ?
C159 H159 0.9500 . ?
C160 C174 1.55(2) . ?
C161 C162 1.47(4) . ?
C161 C163 1.56(4) . ?
C161 H161 1.0000 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 C165 1.54(3) . ?
C164 C166 1.56(3) . ?
C164 H164 1.0000 . ?
C165 H16G 0.9800 . ?
C165 H16H 0.9800 . ?
C165 H16I 0.9800 . ?
C166 H16J 0.9800 . ?
C166 H16K 0.9800 . ?
C166 H16L 0.9800 . ?
C167 C169 1.44(3) . ?
C167 C170 1.46(3) . ?
C167 C168 1.49(3) . ?
C168 H16M 0.9800 . ?
C168 H16N 0.9800 . ?
C168 H16O 0.9800 . ?
C169 H16P 0.9800 . ?
C169 H16Q 0.9800 . ?
C169 H16R 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 C172 1.53(3) . ?
C171 C173 1.54(2) . ?
C171 H171 1.0000 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C174 C175 1.52(3) . ?
C174 C176 1.55(3) . ?
C174 H174 1.0000 . ?
C175 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
C176 H17M 0.9800 . ?
C176 H17N 0.9800 . ?
C176 H17O 0.9800 . ?
C180 C181 1.47(2) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 C183 1.51(3) . ?
C183 H18D 0.9800 . ?
C183 H18E 0.9800 . ?
C183 H18F 0.9800 . ?
C184 C185 1.53(2) . ?
C185 H18G 0.9800 . ?
C185 H18H 0.9800 . ?
C185 H18I 0.9800 . ?
C186 C187 1.50(2) . ?
C187 H18J 0.9800 . ?
C187 H18K 0.9800 . ?
C187 H18L 0.9800 . ?
N200 C200 1.13(3) . ?
C200 C201 1.51(3) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
N201 C202 1.18(3) . ?
C202 C203 1.41(3) . ?
C203 H20D 0.9800 . ?
C203 H20E 0.9800 . ?
C203 H20F 0.9800 . ?
N202 C204 1.11(3) . ?
C204 C205 1.41(4) . ?
N203 C206 1.15(3) . ?
C206 C207 1.48(4) . ?
C207 H20G 0.9800 . ?
C207 H20H 0.9800 . ?
C207 H20I 0.9800 . ?
N204 C208 1.17(4) . ?
C208 C209 1.41(4) . ?
C209 H20J 0.9800 . ?
C209 H20K 0.9800 . ?
C209 H20L 0.9800 . ?
N205 C210 1.09(3) . ?
C210 C211 1.48(3) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
N206 C212 1.03(6) . ?
C212 C213 1.31(7) . ?
C213 H21E 0.9800 . ?
C213 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
N207 C214 1.231(19) . ?
C214 C215 1.46(2) . ?
C214 C216 1.48(2) . ?
C215 C216 1.94(5) . ?

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 O10 96.1(5) . . ?
O1 Cu1 N1 160.8(5) . . ?
O10 Cu1 N1 94.4(6) . . ?
O1 Cu1 O2 79.9(4) . . ?
O10 Cu1 O2 175.8(5) . . ?
N1 Cu1 O2 89.7(5) . . ?
O1 Cu1 O4 99.8(5) . . ?
O10 Cu1 O4 94.8(6) . . ?
N1 Cu1 O4 95.2(5) . . ?
O2 Cu1 O4 84.5(5) . . ?
O1 Cu1 Cu2 39.0(3) . . ?
O10 Cu1 Cu2 135.0(4) . . ?
N1 Cu1 Cu2 129.5(4) . . ?
O2 Cu1 Cu2 41.0(3) . . ?
O4 Cu1 Cu2 91.0(3) . . ?
O7 Cu2 O1 98.3(5) . . ?
O7 Cu2 O2 177.4(6) . . ?
O1 Cu2 O2 80.1(5) . . ?
O7 Cu2 N2 91.9(5) . . ?
O1 Cu2 N2 160.4(5) . . ?
O2 Cu2 N2 89.1(5) . . ?
O7 Cu2 O9 94.0(6) . . ?
O1 Cu2 O9 97.1(5) . . ?
O2 Cu2 O9 88.3(5) . . ?
N2 Cu2 O9 98.9(5) . . ?
O7 Cu2 Cu1 136.9(4) . . ?
O1 Cu2 Cu1 38.8(3) . . ?
O2 Cu2 Cu1 41.3(3) . . ?
N2 Cu2 Cu1 127.6(4) . . ?
O9 Cu2 Cu1 95.7(3) . . ?
O8 Cu3 O1 102.3(5) . . ?
O8 Cu3 O3 171.2(6) . . ?
O1 Cu3 O3 78.7(5) . . ?
O8 Cu3 N3 89.4(6) . . ?
O1 Cu3 N3 164.9(5) . . ?
O3 Cu3 N3 88.3(5) . . ?
O8 Cu3 O11 97.1(6) . . ?
O1 Cu3 O11 96.0(5) . . ?
O3 Cu3 O11 91.5(6) . . ?
N3 Cu3 O11 91.9(6) . . ?
O8 Cu3 Cu4 138.2(4) . . ?
O1 Cu3 Cu4 38.6(3) . . ?
O3 Cu3 Cu4 40.8(3) . . ?
N3 Cu3 Cu4 127.1(4) . . ?
O11 Cu3 Cu4 100.8(4) . . ?
O5 Cu4 O1 96.4(5) . . ?
O5 Cu4 O3 174.3(5) . . ?
O1 Cu4 O3 78.2(5) . . ?
O5 Cu4 N4 93.8(5) . . ?
O1 Cu4 N4 163.6(5) . . ?
O3 Cu4 N4 91.0(5) . . ?
O5 Cu4 O6 94.3(5) . . ?
O1 Cu4 O6 92.2(5) . . ?
O3 Cu4 O6 88.0(5) . . ?
N4 Cu4 O6 99.8(5) . . ?
O5 Cu4 Cu3 133.8(4) . . ?
O1 Cu4 Cu3 37.8(3) . . ?
O3 Cu4 Cu3 41.1(4) . . ?
N4 Cu4 Cu3 132.0(4) . . ?
O6 Cu4 Cu3 84.4(3) . . ?
C7 N1 C1 114.0(15) . . ?
C7 N1 Cu1 124.4(12) . . ?
C1 N1 Cu1 121.4(12) . . ?
C14 N2 C15 114.5(13) . . ?
C14 N2 Cu2 127.4(11) . . ?
C15 N2 Cu2 118.1(10) . . ?
C47 N3 C41 114.8(15) . . ?
C47 N3 Cu3 125.2(12) . . ?
C41 N3 Cu3 119.9(13) . . ?
C54 N4 C55 114.5(17) . . ?
C54 N4 Cu4 124.0(13) . . ?
C55 N4 Cu4 121.4(12) . . ?
Cu3 O1 Cu1 114.3(6) . . ?
Cu3 O1 Cu4 103.6(5) . . ?
Cu1 O1 Cu4 105.4(5) . . ?
Cu3 O1 Cu2 119.5(5) . . ?
Cu1 O1 Cu2 102.2(5) . . ?
Cu4 O1 Cu2 111.3(5) . . ?
C13 O2 Cu2 133.4(10) . . ?
C13 O2 Cu1 126.5(10) . . ?
Cu2 O2 Cu1 97.6(5) . . ?
C53 O3 Cu4 131.0(11) . . ?
C53 O3 Cu3 130.9(11) . . ?
Cu4 O3 Cu3 98.1(5) . . ?
C80 O4 Cu1 116.7(11) . . ?
C80 O5 Cu4 124.1(11) . . ?
C82 O6 Cu4 127.3(13) . . ?
C82 O7 Cu2 132.6(12) . . ?
C84 O8 Cu3 134.2(13) . . ?
C84 O9 Cu2 124.0(13) . . ?
C86 O10 Cu1 116.5(17) . . ?
C86 O11 Cu3 112.7(15) . . ?
C6 C1 C2 123.9(18) . . ?
C6 C1 N1 118.5(16) . . ?
C2 C1 N1 117.4(17) . . ?
C21 C2 C1 124.4(19) . . ?
C21 C2 C3 124(2) . . ?
C1 C2 C3 112(2) . . ?
C4 C3 C2 124(2) . . ?
C4 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
C3 C4 C5 119(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 122(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 118.5(19) . . ?
C1 C6 C24 124.2(16) . . ?
C5 C6 C24 117(2) . . ?
N1 C7 C8 127.9(15) . . ?
N1 C7 H7 116.0 . . ?
C8 C7 H7 116.0 . . ?
C9 C8 C13 122.0(17) . . ?
C9 C8 C7 116.5(15) . . ?
C13 C8 C7 121.4(15) . . ?
C8 C9 C10 122.5(16) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 116.1(16) . . ?
C11 C10 C27 122.5(17) . . ?
C9 C10 C27 121.4(15) . . ?
C10 C11 C12 123.7(16) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C14 116.9(15) . . ?
C11 C12 C13 117.9(14) . . ?
C14 C12 C13 125.2(15) . . ?
O2 C13 C8 123.2(15) . . ?
O2 C13 C12 118.9(13) . . ?
C8 C13 C12 117.7(15) . . ?
N2 C14 C12 126.0(16) . . ?
N2 C14 H14 117.0 . . ?
C12 C14 H14 117.0 . . ?
C20 C15 C16 123.1(15) . . ?
C20 C15 N2 120.1(14) . . ?
C16 C15 N2 116.7(15) . . ?
C17 C16 C15 115.0(18) . . ?
C17 C16 C31 123.0(17) . . ?
C15 C16 C31 121.9(16) . . ?
C18 C17 C16 122.3(19) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C17 120.8(18) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 121.9(18) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 116.9(16) . . ?
C19 C20 C34 122.4(17) . . ?
C15 C20 C34 120.6(15) . . ?
C2 C21 C23 112(2) . . ?
C2 C21 C22 115(2) . . ?
C23 C21 C22 111.4(19) . . ?
C2 C21 H21 106.2 . . ?
C23 C21 H21 106.2 . . ?
C22 C21 H21 106.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 115(2) . . ?
C25 C24 C6 110.0(17) . . ?
C26 C24 C6 111.3(18) . . ?
C25 C24 H24 106.5 . . ?
C26 C24 H24 106.5 . . ?
C6 C24 H24 106.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C10 113.9(15) . . ?
C30 C27 C29 109.3(17) . . ?
C10 C27 C29 109.4(15) . . ?
C30 C27 C28 107.7(18) . . ?
C10 C27 C28 108.5(16) . . ?
C29 C27 C28 107.8(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C31 C33 111.8(17) . . ?
C16 C31 C32 110.3(16) . . ?
C33 C31 C32 110.4(17) . . ?
C16 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 112.3(18) . . ?
C36 C34 C20 110.9(16) . . ?
C35 C34 C20 111.6(16) . . ?
C36 C34 H34 107.2 . . ?
C35 C34 H34 107.2 . . ?
C20 C34 H34 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C46 C41 C42 126(2) . . ?
C46 C41 N3 118(2) . . ?
C42 C41 N3 116(2) . . ?
C41 C42 C43 116(3) . . ?
C41 C42 C61 127(2) . . ?
C43 C42 C61 116(3) . . ?
C44 C43 C42 119(3) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 125(3) . . ?
C43 C44 H44 117.7 . . ?
C45 C44 H44 117.7 . . ?
C44 C45 C46 119(3) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C41 C46 C45 114(2) . . ?
C41 C46 C64 124(2) . . ?
C45 C46 C64 121(2) . . ?
N3 C47 C48 128.3(17) . . ?
N3 C47 H47 115.9 . . ?
C48 C47 H47 115.9 . . ?
C53 C48 C49 119.2(18) . . ?
C53 C48 C47 123.7(17) . . ?
C49 C48 C47 116.8(17) . . ?
C50 C49 C48 122.9(18) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C51 C50 C49 116.1(19) . . ?
C51 C50 C67 119.5(19) . . ?
C49 C50 C67 124.3(17) . . ?
C50 C51 C52 124(2) . . ?
C50 C51 H51 117.8 . . ?
C52 C51 H51 117.8 . . ?
C53 C52 C51 118.5(17) . . ?
C53 C52 C54 125.6(18) . . ?
C51 C52 C54 115.5(18) . . ?
O3 C53 C48 121.0(17) . . ?
O3 C53 C52 119.7(16) . . ?
C48 C53 C52 118.9(18) . . ?
N4 C54 C52 128.2(19) . . ?
N4 C54 H54 115.9 . . ?
C52 C54 H54 115.9 . . ?
C56 C55 N4 118.7(16) . . ?
C56 C55 C60 121.0(17) . . ?
N4 C55 C60 120.2(16) . . ?
C55 C56 C57 119.1(18) . . ?
C55 C56 C71 121.0(17) . . ?
C57 C56 C71 119.8(19) . . ?
C58 C57 C56 121(2) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 120(2) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
C60 C59 C58 123(2) . . ?
C60 C59 H59 118.4 . . ?
C58 C59 H59 118.4 . . ?
C59 C60 C55 116(2) . . ?
C59 C60 C74 124.2(19) . . ?
C55 C60 C74 119.5(16) . . ?
C62 C61 C63 114(3) . . ?
C62 C61 C42 108(3) . . ?
C63 C61 C42 114(3) . . ?
C62 C61 H61 106.7 . . ?
C63 C61 H61 106.7 . . ?
C42 C61 H61 106.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C66 112(2) . . ?
C65 C64 C46 114(2) . . ?
C66 C64 C46 111(2) . . ?
C65 C64 H64 106.6 . . ?
C66 C64 H64 106.6 . . ?
C46 C64 H64 106.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C70 108.8(18) . . ?
C69 C67 C68 111(2) . . ?
C70 C67 C68 109.5(18) . . ?
C69 C67 C50 111.6(17) . . ?
C70 C67 C50 108.8(18) . . ?
C68 C67 C50 106.7(16) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C56 C71 C73 111.7(16) . . ?
C56 C71 C72 112.9(17) . . ?
C73 C71 C72 108.7(16) . . ?
C56 C71 H71 107.8 . . ?
C73 C71 H71 107.8 . . ?
C72 C71 H71 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C60 C74 C75 110.2(18) . . ?
C60 C74 C76 112.2(18) . . ?
C75 C74 C76 108.3(18) . . ?
C60 C74 H74 108.7 . . ?
C75 C74 H74 108.7 . . ?
C76 C74 H74 108.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O4 C80 O5 126.7(16) . . ?
O4 C80 C81 119.5(17) . . ?
O5 C80 C81 113.5(17) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O6 C82 O7 123.7(17) . . ?
O6 C82 C83 117(2) . . ?
O7 C82 C83 119(2) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O9 C84 O8 129.9(18) . . ?
O9 C84 C85 117(2) . . ?
O8 C84 C85 113(2) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O11 C86 O10 129(3) . . ?
O11 C86 C87 120(2) . . ?
O10 C86 C87 110(3) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O26 Cu5 O21 95.9(5) . . ?
O26 Cu5 O22 174.8(5) . . ?
O21 Cu5 O22 79.5(4) . . ?
O26 Cu5 N21 94.3(5) . . ?
O21 Cu5 N21 163.1(6) . . ?
O22 Cu5 N21 90.8(5) . . ?
O26 Cu5 O28 96.2(5) . . ?
O21 Cu5 O28 99.5(5) . . ?
O22 Cu5 O28 82.1(5) . . ?
N21 Cu5 O28 92.7(5) . . ?
O26 Cu5 Cu6 134.7(3) . . ?
O21 Cu5 Cu6 38.8(3) . . ?
O22 Cu5 Cu6 40.7(3) . . ?
N21 Cu5 Cu6 130.1(4) . . ?
O28 Cu5 Cu6 91.1(3) . . ?
O31 Cu6 O21 96.9(5) . . ?
O31 Cu6 O22 174.0(5) . . ?
O21 Cu6 O22 79.4(5) . . ?
O31 Cu6 N22 92.9(5) . . ?
O21 Cu6 N22 159.6(5) . . ?
O22 Cu6 N22 89.2(5) . . ?
O31 Cu6 O24 95.3(5) . . ?
O21 Cu6 O24 98.1(5) . . ?
O22 Cu6 O24 89.9(4) . . ?
N22 Cu6 O24 98.7(5) . . ?
O31 Cu6 Cu5 135.6(4) . . ?
O21 Cu6 Cu5 38.9(3) . . ?
O22 Cu6 Cu5 40.5(4) . . ?
N22 Cu6 Cu5 127.5(3) . . ?
O24 Cu6 Cu5 95.5(3) . . ?
O29 Cu7 O21 96.5(5) . . ?
O29 Cu7 N24 93.9(6) . . ?
O21 Cu7 N24 162.8(5) . . ?
O29 Cu7 O23 174.1(5) . . ?
O21 Cu7 O23 77.9(5) . . ?
N24 Cu7 O23 91.2(5) . . ?
O29 Cu7 O20 93.5(5) . . ?
O21 Cu7 O20 95.3(5) . . ?
N24 Cu7 O20 97.7(5) . . ?
O23 Cu7 O20 88.7(5) . . ?
O29 Cu7 Cu8 134.4(4) . . ?
O21 Cu7 Cu8 38.1(3) . . ?
N24 Cu7 Cu8 130.9(4) . . ?
O23 Cu7 Cu8 40.1(3) . . ?
O20 Cu7 Cu8 88.6(4) . . ?
O25 Cu8 O21 103.0(5) . . ?
O25 Cu8 O23 169.8(5) . . ?
O21 Cu8 O23 77.9(5) . . ?
O25 Cu8 N23 88.3(6) . . ?
O21 Cu8 N23 164.8(6) . . ?
O23 Cu8 N23 89.2(6) . . ?
O25 Cu8 O27 97.9(5) . . ?
O21 Cu8 O27 97.5(5) . . ?
O23 Cu8 O27 92.0(5) . . ?
N23 Cu8 O27 90.8(5) . . ?
O25 Cu8 Cu7 138.6(4) . . ?
O21 Cu8 Cu7 37.8(3) . . ?
O23 Cu8 Cu7 40.4(3) . . ?
N23 Cu8 Cu7 128.1(5) . . ?
O27 Cu8 Cu7 100.2(4) . . ?
C186 O20 Cu7 127.4(13) . . ?
Cu7 O21 Cu8 104.1(5) . . ?
Cu7 O21 Cu6 112.9(5) . . ?
Cu8 O21 Cu6 117.4(6) . . ?
Cu7 O21 Cu5 107.0(5) . . ?
Cu8 O21 Cu5 113.1(5) . . ?
Cu6 O21 Cu5 102.3(5) . . ?
C113 O22 Cu5 129.7(11) . . ?
C113 O22 Cu6 130.8(11) . . ?
Cu5 O22 Cu6 98.8(5) . . ?
C153 O23 Cu8 127.2(12) . . ?
C153 O23 Cu7 128.9(11) . . ?
Cu8 O23 Cu7 99.5(5) . . ?
C180 O24 Cu6 129.0(13) . . ?
C180 O25 Cu8 136.7(12) . . ?
C182 O26 Cu5 121.7(13) . . ?
C182 O27 Cu8 118.0(12) . . ?
C184 O28 Cu5 117.7(11) . . ?
C184 O29 Cu7 128.0(12) . . ?
C186 O31 Cu6 129.5(14) . . ?
C107 N21 C101 115.9(14) . . ?
C107 N21 Cu5 123.5(11) . . ?
C101 N21 Cu5 120.1(11) . . ?
C114 N22 C115 116.5(14) . . ?
C114 N22 Cu6 126.3(11) . . ?
C115 N22 Cu6 117.2(10) . . ?
C147 N23 C141 114.9(16) . . ?
C147 N23 Cu8 120.8(13) . . ?
C141 N23 Cu8 123.2(12) . . ?
C154 N24 C155 113.4(15) . . ?
C154 N24 Cu7 126.6(13) . . ?
C155 N24 Cu7 119.9(11) . . ?
C102 C101 C106 125.1(16) . . ?
C102 C101 N21 117.7(16) . . ?
C106 C101 N21 117.2(16) . . ?
C101 C102 C103 117(2) . . ?
C101 C102 C121 123.1(18) . . ?
C103 C102 C121 120(2) . . ?
C102 C103 C104 118(2) . . ?
C102 C103 H103 120.8 . . ?
C104 C103 H103 120.8 . . ?
C105 C104 C103 123(2) . . ?
C105 C104 H104 118.5 . . ?
C103 C104 H104 118.5 . . ?
C104 C105 C106 121(2) . . ?
C104 C105 H105 119.7 . . ?
C106 C105 H105 119.7 . . ?
C101 C106 C105 115.3(19) . . ?
C101 C106 C124 122.4(15) . . ?
C105 C106 C124 122.1(18) . . ?
N21 C107 C108 128.0(16) . . ?
N21 C107 H107 116.0 . . ?
C108 C107 H107 116.0 . . ?
C109 C108 C113 120.8(15) . . ?
C109 C108 C107 115.4(14) . . ?
C113 C108 C107 123.5(15) . . ?
C108 C109 C110 122.5(15) . . ?
C108 C109 H109 118.8 . . ?
C110 C109 H109 118.8 . . ?
C111 C110 C109 115.7(16) . . ?
C111 C110 C127 124.9(16) . . ?
C109 C110 C127 119.3(15) . . ?
C110 C111 C112 123.8(17) . . ?
C110 C111 H111 118.1 . . ?
C112 C111 H111 118.1 . . ?
C111 C112 C113 120.6(14) . . ?
C111 C112 C114 118.7(15) . . ?
C113 C112 C114 120.6(15) . . ?
O22 C113 C112 123.2(15) . . ?
O22 C113 C108 120.3(16) . . ?
C112 C113 C108 116.5(15) . . ?
N22 C114 C112 129.3(16) . . ?
N22 C114 H114 115.3 . . ?
C112 C114 H114 115.3 . . ?
C116 C115 C120 123.9(17) . . ?
C116 C115 N22 119.6(16) . . ?
C120 C115 N22 116.6(16) . . ?
C115 C116 C117 117.2(18) . . ?
C115 C116 C131 121.0(16) . . ?
C117 C116 C131 121.7(18) . . ?
C118 C117 C116 121(2) . . ?
C118 C117 H117 119.5 . . ?
C116 C117 H117 119.5 . . ?
C119 C118 C117 120.3(18) . . ?
C119 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C118 C119 C120 120(2) . . ?
C118 C119 H119 119.9 . . ?
C120 C119 H119 119.9 . . ?
C119 C120 C115 117.1(18) . . ?
C119 C120 C134 118.7(16) . . ?
C115 C120 C134 124.2(15) . . ?
C123 C121 C102 112(2) . . ?
C123 C121 C122 108(2) . . ?
C102 C121 C122 111.0(19) . . ?
C123 C121 H121 108.8 . . ?
C102 C121 H121 108.8 . . ?
C122 C121 H121 108.8 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C125 C124 C106 112.3(19) . . ?
C125 C124 C126 108.3(19) . . ?
C106 C124 C126 109.6(17) . . ?
C125 C124 H124 108.9 . . ?
C106 C124 H124 108.9 . . ?
C126 C124 H124 108.9 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C110 C127 C128 111.3(14) . . ?
C110 C127 C129 109.8(15) . . ?
C128 C127 C129 109.1(17) . . ?
C110 C127 C130 110.0(16) . . ?
C128 C127 C130 107.3(16) . . ?
C129 C127 C130 109.3(16) . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C127 C129 H12P 109.5 . . ?
C127 C129 H12Q 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
C127 C129 H12R 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C127 C130 H13A 109.5 . . ?
C127 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C132 C131 C116 108.6(15) . . ?
C132 C131 C133 110.9(15) . . ?
C116 C131 C133 113.0(16) . . ?
C132 C131 H131 108.1 . . ?
C116 C131 H131 108.1 . . ?
C133 C131 H131 108.1 . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
C131 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C131 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C135 C134 C136 111.5(18) . . ?
C135 C134 C120 111.9(16) . . ?
C136 C134 C120 112.3(16) . . ?
C135 C134 H134 106.9 . . ?
C136 C134 H134 106.9 . . ?
C120 C134 H134 106.9 . . ?
C134 C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C136 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C142 C141 C146 120.6(18) . . ?
C142 C141 N23 122.6(17) . . ?
C146 C141 N23 116.8(16) . . ?
C141 C142 C143 120(2) . . ?
C141 C142 C161 122.4(19) . . ?
C143 C142 C161 118(2) . . ?
C144 C143 C142 118(2) . . ?
C144 C143 H143 121.0 . . ?
C142 C143 H143 121.0 . . ?
C145 C144 C143 121(2) . . ?
C145 C144 H144 119.3 . . ?
C143 C144 H144 119.3 . . ?
C144 C145 C146 121(2) . . ?
C144 C145 H145 119.5 . . ?
C146 C145 H145 119.5 . . ?
C145 C146 C141 119.1(19) . . ?
C145 C146 C164 119.4(19) . . ?
C141 C146 C164 121.3(17) . . ?
N23 C147 C148 130.3(18) . . ?
N23 C147 H147 114.9 . . ?
C148 C147 H147 114.9 . . ?
C149 C148 C153 121.1(19) . . ?
C149 C148 C147 119.1(18) . . ?
C153 C148 C147 119.5(17) . . ?
C148 C149 C150 126(2) . . ?
C148 C149 H149 117.0 . . ?
C150 C149 H149 117.0 . . ?
C149 C150 C151 113(2) . . ?
C149 C150 C167 123(2) . . ?
C151 C150 C167 124(2) . . ?
C152 C151 C150 123(2) . . ?
C152 C151 H151 118.3 . . ?
C150 C151 H151 118.3 . . ?
C151 C152 C154 116.6(19) . . ?
C151 C152 C153 120.0(19) . . ?
C154 C152 C153 123.2(17) . . ?
O23 C153 C148 121.7(17) . . ?
O23 C153 C152 122.1(18) . . ?
C148 C153 C152 115.9(18) . . ?
N24 C154 C152 125.8(18) . . ?
N24 C154 H154 117.1 . . ?
C152 C154 H154 117.1 . . ?
C160 C155 C156 120.9(17) . . ?
C160 C155 N24 123.9(15) . . ?
C156 C155 N24 115.2(15) . . ?
C155 C156 C157 115.9(18) . . ?
C155 C156 C171 123.3(17) . . ?
C157 C156 C171 120.8(17) . . ?
C158 C157 C156 121.6(19) . . ?
C158 C157 H157 119.2 . . ?
C156 C157 H157 119.2 . . ?
C159 C158 C157 120(2) . . ?
C159 C158 H158 119.9 . . ?
C157 C158 H158 119.9 . . ?
C160 C159 C158 121.1(19) . . ?
C160 C159 H159 119.4 . . ?
C158 C159 H159 119.4 . . ?
C159 C160 C155 120.0(18) . . ?
C159 C160 C174 121.9(17) . . ?
C155 C160 C174 118.1(16) . . ?
C162 C161 C142 114(2) . . ?
C162 C161 C163 107(2) . . ?
C142 C161 C163 110(3) . . ?
C162 C161 H161 108.3 . . ?
C142 C161 H161 108.3 . . ?
C163 C161 H161 108.3 . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C146 C164 C165 111.0(18) . . ?
C146 C164 C166 114(2) . . ?
C165 C164 C166 112.1(17) . . ?
C146 C164 H164 106.5 . . ?
C165 C164 H164 106.5 . . ?
C166 C164 H164 106.5 . . ?
C164 C165 H16G 109.5 . . ?
C164 C165 H16H 109.5 . . ?
H16G C165 H16H 109.5 . . ?
C164 C165 H16I 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C164 C166 H16J 109.5 . . ?
C164 C166 H16K 109.5 . . ?
H16J C166 H16K 109.5 . . ?
C164 C166 H16L 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
C169 C167 C170 109(2) . . ?
C169 C167 C168 107(2) . . ?
C170 C167 C168 104(2) . . ?
C169 C167 C150 113(3) . . ?
C170 C167 C150 110(3) . . ?
C168 C167 C150 112(3) . . ?
C167 C168 H16M 109.5 . . ?
C167 C168 H16N 109.5 . . ?
H16M C168 H16N 109.5 . . ?
C167 C168 H16O 109.5 . . ?
H16M C168 H16O 109.5 . . ?
H16N C168 H16O 109.5 . . ?
C167 C169 H16P 109.5 . . ?
C167 C169 H16Q 109.5 . . ?
H16P C169 H16Q 109.5 . . ?
C167 C169 H16R 109.5 . . ?
H16P C169 H16R 109.5 . . ?
H16Q C169 H16R 109.5 . . ?
C167 C170 H17A 109.5 . . ?
C167 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C167 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C156 C171 C172 109.5(17) . . ?
C156 C171 C173 114.6(17) . . ?
C172 C171 C173 109.7(16) . . ?
C156 C171 H171 107.6 . . ?
C172 C171 H171 107.6 . . ?
C173 C171 H171 107.6 . . ?
C171 C172 H17D 109.5 . . ?
C171 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C171 C173 H17G 109.5 . . ?
C171 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C171 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C175 C174 C176 108.8(16) . . ?
C175 C174 C160 111.9(18) . . ?
C176 C174 C160 111.8(17) . . ?
C175 C174 H174 108.1 . . ?
C176 C174 H174 108.1 . . ?
C160 C174 H174 108.1 . . ?
C174 C175 H17J 109.5 . . ?
C174 C175 H17K 109.5 . . ?
H17J C175 H17K 109.5 . . ?
C174 C175 H17L 109.5 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
C174 C176 H17M 109.5 . . ?
C174 C176 H17N 109.5 . . ?
H17M C176 H17N 109.5 . . ?
C174 C176 H17O 109.5 . . ?
H17M C176 H17O 109.5 . . ?
H17N C176 H17O 109.5 . . ?
O24 C180 O25 123.1(17) . . ?
O24 C180 C181 121.0(18) . . ?
O25 C180 C181 115.9(15) . . ?
C180 C181 H18A 109.5 . . ?
C180 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C180 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
O27 C182 O26 124.0(18) . . ?
O27 C182 C183 120.0(19) . . ?
O26 C182 C183 116(2) . . ?
C182 C183 H18D 109.5 . . ?
C182 C183 H18E 109.5 . . ?
H18D C183 H18E 109.5 . . ?
C182 C183 H18F 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
O28 C184 O29 126.7(18) . . ?
O28 C184 C185 115.8(16) . . ?
O29 C184 C185 117.3(16) . . ?
C184 C185 H18G 109.5 . . ?
C184 C185 H18H 109.5 . . ?
H18G C185 H18H 109.5 . . ?
C184 C185 H18I 109.5 . . ?
H18G C185 H18I 109.5 . . ?
H18H C185 H18I 109.5 . . ?
O20 C186 O31 126.9(19) . . ?
O20 C186 C187 117(2) . . ?
O31 C186 C187 116(2) . . ?
C186 C187 H18J 109.5 . . ?
C186 C187 H18K 109.5 . . ?
H18J C187 H18K 109.5 . . ?
C186 C187 H18L 109.5 . . ?
H18J C187 H18L 109.5 . . ?
H18K C187 H18L 109.5 . . ?
N200 C200 C201 175(3) . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N201 C202 C203 174(3) . . ?
C202 C203 H20D 109.5 . . ?
C202 C203 H20E 109.5 . . ?
H20D C203 H20E 109.5 . . ?
C202 C203 H20F 109.5 . . ?
H20D C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
N202 C204 C205 176(3) . . ?
N203 C206 C207 177(3) . . ?
C206 C207 H20G 109.5 . . ?
C206 C207 H20H 109.5 . . ?
H20G C207 H20H 109.5 . . ?
C206 C207 H20I 109.5 . . ?
H20G C207 H20I 109.5 . . ?
H20H C207 H20I 109.5 . . ?
N204 C208 C209 174(4) . . ?
C208 C209 H20J 109.5 . . ?
C208 C209 H20K 109.5 . . ?
H20J C209 H20K 109.5 . . ?
C208 C209 H20L 109.5 . . ?
H20J C209 H20L 109.5 . . ?
H20K C209 H20L 109.5 . . ?
N205 C210 C211 176(3) . . ?
C210 C211 H21A 109.5 . . ?
C210 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C210 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
N206 C212 C213 177(8) . . ?
C212 C213 H21E 109.5 . . ?
C212 C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
C212 C213 H21G 109.5 . . ?
H21E C213 H21G 109.5 . . ?
H21F C213 H21G 109.5 . . ?
N207 C214 C215 137(3) . . ?
N207 C214 C216 140(3) . . ?
C215 C214 C216 82(3) . . ?
C214 C215 C216 49.2(15) . . ?
C214 C216 C215 48.4(15) . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_3-1-2
_database_code_depnum_ccdc_archive 'CCDC 1040536'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
3(C56 H56 Cl2 Cu4 N4 O11), 5(C2 H3 N)
;

_chemical_formula_sum            'C178 H183 Cl6 Cu12 N17 O33'
_chemical_formula_weight         4063.58

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   65.736(3)
_cell_length_b                   13.0482(4)
_cell_length_c                   22.1089(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.395(2)
_cell_angle_gamma                90
_cell_volume                     18760.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12929
_cell_measurement_theta_min      2.8844
_cell_measurement_theta_max      29.1079

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             8336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.488
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            50651
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       87
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.896
_diffrn_reflns_theta_max         29.172
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             20415
_reflns_number_gt                14276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_structure_solution    'SHELXT (Sheldrick, unpublished)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)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         20415
_refine_ls_number_parameters     1126
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.16147(3) 0.72267(16) 0.09534(10) 0.0329(5) Uani 1 1 d . . . . .
Cu1 Cu 0.14342(2) 0.83139(3) 0.06133(2) 0.03944(12) Uani 1 1 d . . . . .
Cu2 Cu 0.18184(2) 0.79469(3) 0.14992(2) 0.03842(12) Uani 1 1 d . . . . .
Cu3 Cu 0.17076(2) 0.63702(3) 0.03571(2) 0.03849(12) Uani 1 1 d . . . . .
Cu4 Cu 0.14482(2) 0.63204(3) 0.13587(2) 0.03729(12) Uani 1 1 d . . . . .
N1 N 0.13535(4) 0.9592(2) 0.01536(14) 0.0414(7) Uani 1 1 d . . . . .
N2 N 0.19435(4) 0.8836(2) 0.21937(14) 0.0405(7) Uani 1 1 d . . . . .
N3 N 0.12101(4) 0.5420(2) 0.14690(14) 0.0414(7) Uani 1 1 d . . . . .
N4 N 0.17911(4) 0.5201(2) -0.01404(15) 0.0429(7) Uani 1 1 d . . . . .
C1 C 0.12272(6) 0.9535(3) -0.04334(18) 0.0438(9) Uani 1 1 d . . . . .
C2 C 0.10142(6) 0.9550(3) -0.0456(2) 0.0539(11) Uani 1 1 d . . . . .
C3 C 0.08966(7) 0.9505(3) -0.1032(3) 0.0676(14) Uani 1 1 d . . . . .
H3 H 0.0754 0.9533 -0.1068 0.081 Uiso 1 1 calc R U . . .
C4 C 0.09886(9) 0.9421(4) -0.1550(2) 0.0791(16) Uani 1 1 d . . . . .
H4 H 0.0908 0.9408 -0.1933 0.095 Uiso 1 1 calc R U . . .
C5 C 0.11977(8) 0.9357(3) -0.1508(2) 0.0721(14) Uani 1 1 d . . . . .
H5 H 0.1257 0.9278 -0.1861 0.086 Uiso 1 1 calc R U . . .
C6 C 0.13226(6) 0.9408(3) -0.0947(2) 0.0550(11) Uani 1 1 d . . . . .
C7 C 0.14108(5) 1.0509(3) 0.03284(17) 0.0393(8) Uani 1 1 d . . . . .
H7 H 0.1363 1.1042 0.0067 0.047 Uiso 1 1 calc R U . . .
C8 C 0.15426(5) 1.0791(2) 0.08913(17) 0.0352(8) Uani 1 1 d . . . . .
C9 C 0.15645(5) 1.1838(3) 0.10103(19) 0.0408(9) Uani 1 1 d . . . . .
H9 H 0.1496 1.2306 0.0735 0.049 Uiso 1 1 calc R U . . .
C10 C 0.16852(5) 1.2186(3) 0.15260(19) 0.0430(9) Uani 1 1 d . . . . .
Cl1 Cl 0.17002(2) 1.35002(7) 0.16767(6) 0.0629(3) Uani 1 1 d . . . . .
C11 C 0.17942(5) 1.1510(3) 0.19241(19) 0.0447(9) Uani 1 1 d . . . . .
H11 H 0.1876 1.1755 0.2272 0.054 Uiso 1 1 calc R U . . .
C12 C 0.17828(5) 1.0452(3) 0.18106(17) 0.0408(8) Uani 1 1 d . . . . .
C13 C 0.16534(5) 1.0079(2) 0.12872(17) 0.0371(8) Uani 1 1 d . . . . .
C14 C 0.19086(5) 0.9809(3) 0.22381(18) 0.0445(9) Uani 1 1 d . . . . .
H14 H 0.1973 1.0128 0.2591 0.053 Uiso 1 1 calc R U . . .
C15 C 0.20872(6) 0.8392(3) 0.26836(18) 0.0453(9) Uani 1 1 d . . . . .
C16 C 0.22949(6) 0.8479(3) 0.2656(2) 0.0576(11) Uani 1 1 d . . . . .
C17 C 0.24290(7) 0.8028(4) 0.3117(3) 0.0828(17) Uani 1 1 d . . . . .
H17 H 0.2570 0.8089 0.3117 0.099 Uiso 1 1 calc R U . . .
C18 C 0.23560(9) 0.7484(5) 0.3582(3) 0.0942(19) Uani 1 1 d . . . . .
H18 H 0.2448 0.7171 0.3886 0.113 Uiso 1 1 calc R U . . .
C19 C 0.21507(8) 0.7408(4) 0.3592(2) 0.0754(14) Uani 1 1 d . . . . .
H19 H 0.2103 0.7051 0.3907 0.090 Uiso 1 1 calc R U . . .
C20 C 0.20119(7) 0.7851(3) 0.3143(2) 0.0603(12) Uani 1 1 d . . . . .
C21 C 0.17836(7) 0.7750(4) 0.3160(2) 0.0809(15) Uani 1 1 d . . . . .
H21A H 0.1709 0.8101 0.2816 0.121 Uiso 1 1 calc R U . . .
H21B H 0.1746 0.7038 0.3144 0.121 Uiso 1 1 calc R U . . .
H21C H 0.1751 0.8046 0.3531 0.121 Uiso 1 1 calc R U . . .
C22 C 0.23728(7) 0.9062(4) 0.2149(2) 0.0815(16) Uani 1 1 d . . . . .
H22A H 0.2258 0.9321 0.1871 0.122 Uiso 1 1 calc R U . . .
H22B H 0.2457 0.9624 0.2318 0.122 Uiso 1 1 calc R U . . .
H22C H 0.2453 0.8614 0.1933 0.122 Uiso 1 1 calc R U . . .
C23 C 0.09188(6) 0.9622(4) 0.0114(2) 0.0785(15) Uani 1 1 d . . . . .
H23A H 0.1025 0.9644 0.0462 0.118 Uiso 1 1 calc R U . . .
H23B H 0.0837 1.0233 0.0103 0.118 Uiso 1 1 calc R U . . .
H23C H 0.0833 0.9034 0.0144 0.118 Uiso 1 1 calc R U . . .
C24 C 0.15541(7) 0.9310(4) -0.0899(2) 0.0812(15) Uani 1 1 d . . . . .
H24A H 0.1615 0.9364 -0.0478 0.122 Uiso 1 1 calc R U . . .
H24B H 0.1588 0.8658 -0.1058 0.122 Uiso 1 1 calc R U . . .
H24C H 0.1606 0.9848 -0.1130 0.122 Uiso 1 1 calc R U . . .
C30 C 0.10808(5) 0.5659(3) 0.19288(18) 0.0439(9) Uani 1 1 d . . . . .
C31 C 0.11477(6) 0.5406(3) 0.2528(2) 0.0521(10) Uani 1 1 d . . . . .
C32 C 0.10207(7) 0.5661(4) 0.2960(2) 0.0650(12) Uani 1 1 d . . . . .
H32 H 0.1061 0.5499 0.3370 0.078 Uiso 1 1 calc R U . . .
C33 C 0.08373(7) 0.6149(4) 0.2783(3) 0.0791(15) Uani 1 1 d . . . . .
H33 H 0.0752 0.6301 0.3072 0.095 Uiso 1 1 calc R U . . .
C34 C 0.07785(7) 0.6414(4) 0.2184(3) 0.0819(17) Uani 1 1 d . . . . .
H34 H 0.0654 0.6753 0.2072 0.098 Uiso 1 1 calc R U . . .
C35 C 0.08998(6) 0.6189(4) 0.1742(2) 0.0592(12) Uani 1 1 d . . . . .
C36 C 0.11410(5) 0.4695(3) 0.10970(19) 0.0472(10) Uani 1 1 d . . . . .
H36 H 0.1023 0.4367 0.1184 0.057 Uiso 1 1 calc R U . . .
C37 C 0.12225(5) 0.4325(3) 0.05628(18) 0.0412(9) Uani 1 1 d . . . . .
C38 C 0.11069(6) 0.3586(3) 0.02121(19) 0.0484(10) Uani 1 1 d . . . . .
H38 H 0.0984 0.3364 0.0328 0.058 Uiso 1 1 calc R U . . .
C39 C 0.11701(6) 0.3178(3) -0.02982(19) 0.0486(10) Uani 1 1 d . . . . .
Cl2 Cl 0.10215(2) 0.22541(9) -0.07246(6) 0.0713(3) Uani 1 1 d . . . . .
C40 C 0.13538(6) 0.3485(3) -0.04660(18) 0.0473(9) Uani 1 1 d . . . . .
H40 H 0.1399 0.3189 -0.0804 0.057 Uiso 1 1 calc R U . . .
C41 C 0.14720(5) 0.4237(3) -0.01345(17) 0.0395(8) Uani 1 1 d . . . . .
C42 C 0.14065(5) 0.4685(2) 0.03880(17) 0.0362(8) Uani 1 1 d . . . . .
C43 C 0.16701(5) 0.4468(3) -0.03253(18) 0.0444(9) Uani 1 1 d . . . . .
H43 H 0.1713 0.4032 -0.0615 0.053 Uiso 1 1 calc R U . . .
C44 C 0.19889(5) 0.5199(3) -0.0349(2) 0.0477(10) Uani 1 1 d . . . . .
C45 C 0.20117(6) 0.5680(3) -0.0893(2) 0.0554(11) Uani 1 1 d . . . . .
C46 C 0.22082(6) 0.5702(4) -0.1069(2) 0.0689(14) Uani 1 1 d . . . . .
H46 H 0.2228 0.6020 -0.1433 0.083 Uiso 1 1 calc R U . . .
C47 C 0.23718(7) 0.5254(4) -0.0704(3) 0.0785(16) Uani 1 1 d . . . . .
H47 H 0.2502 0.5268 -0.0822 0.094 Uiso 1 1 calc R U . . .
C48 C 0.23443(7) 0.4791(4) -0.0171(3) 0.0785(15) Uani 1 1 d . . . . .
H48 H 0.2456 0.4488 0.0070 0.094 Uiso 1 1 calc R U . . .
C49 C 0.21516(6) 0.4759(4) 0.0024(2) 0.0607(12) Uani 1 1 d . . . . .
C50 C 0.21193(7) 0.4286(4) 0.0616(3) 0.0893(17) Uani 1 1 d . . . . .
H50A H 0.2247 0.4016 0.0818 0.134 Uiso 1 1 calc R U . . .
H50B H 0.2069 0.4796 0.0871 0.134 Uiso 1 1 calc R U . . .
H50C H 0.2021 0.3742 0.0541 0.134 Uiso 1 1 calc R U . . .
C51 C 0.18367(6) 0.6175(4) -0.1297(2) 0.0769(15) Uani 1 1 d . . . . .
H51A H 0.1885 0.6461 -0.1649 0.115 Uiso 1 1 calc R U . . .
H51B H 0.1733 0.5671 -0.1425 0.115 Uiso 1 1 calc R U . . .
H51C H 0.1779 0.6709 -0.1075 0.115 Uiso 1 1 calc R U . . .
C52 C 0.13477(6) 0.4871(4) 0.2723(2) 0.0742(14) Uani 1 1 d . . . . .
H52A H 0.1366 0.4763 0.3157 0.111 Uiso 1 1 calc R U . . .
H52B H 0.1347 0.4222 0.2518 0.111 Uiso 1 1 calc R U . . .
H52C H 0.1458 0.5285 0.2619 0.111 Uiso 1 1 calc R U . . .
C53 C 0.08333(7) 0.6514(4) 0.1099(2) 0.0806(16) Uani 1 1 d . . . . .
H53A H 0.0934 0.6301 0.0850 0.121 Uiso 1 1 calc R U . . .
H53B H 0.0703 0.6206 0.0948 0.121 Uiso 1 1 calc R U . . .
H53C H 0.0820 0.7247 0.1082 0.121 Uiso 1 1 calc R U . . .
C60 C 0.12778(6) 0.8089(3) 0.1844(2) 0.0507(10) Uani 1 1 d . . . . .
C61 C 0.12147(9) 0.8623(4) 0.2399(3) 0.100(2) Uani 1 1 d . . . . .
H61A H 0.1271 0.8262 0.2764 0.151 Uiso 1 1 calc R U . . .
H61B H 0.1265 0.9314 0.2419 0.151 Uiso 1 1 calc R U . . .
H61C H 0.1067 0.8631 0.2366 0.151 Uiso 1 1 calc R U . . .
C62 C 0.20226(6) 0.7985(3) 0.0301(2) 0.0565(11) Uani 1 1 d . . . . .
C63 C 0.21514(9) 0.8386(5) -0.0153(3) 0.115(2) Uani 1 1 d . . . . .
H63A H 0.2130 0.7970 -0.0515 0.173 Uiso 1 1 calc R U . . .
H63B H 0.2113 0.9080 -0.0257 0.173 Uiso 1 1 calc R U . . .
H63C H 0.2294 0.8364 0.0023 0.173 Uiso 1 1 calc R U . . .
C64 C 0.12802(6) 0.6960(3) -0.0330(2) 0.0488(10) Uani 1 1 d . . . . .
C65 C 0.11058(7) 0.6546(4) -0.0771(3) 0.0878(18) Uani 1 1 d . . . . .
H65A H 0.0978 0.6744 -0.0643 0.132 Uiso 1 1 calc R U . . .
H65B H 0.1113 0.6817 -0.1171 0.132 Uiso 1 1 calc R U . . .
H65C H 0.1115 0.5812 -0.0781 0.132 Uiso 1 1 calc R U . . .
C66 C 0.19156(6) 0.5973(3) 0.20168(18) 0.0428(9) Uani 1 1 d . . . . .
C67 C 0.20789(6) 0.5284(3) 0.2354(2) 0.0671(13) Uani 1 1 d . . . . .
H67A H 0.2212 0.5569 0.2332 0.101 Uiso 1 1 calc R U . . .
H67B H 0.2059 0.5229 0.2774 0.101 Uiso 1 1 calc R U . . .
H67C H 0.2069 0.4616 0.2169 0.101 Uiso 1 1 calc R U . . .
O2 O 0.16393(3) 0.90963(17) 0.11805(12) 0.0477(7) Uani 1 1 d . . . . .
O3 O 0.15167(3) 0.54016(16) 0.06979(11) 0.0368(5) Uani 1 1 d . . . . .
O4 O 0.13892(4) 0.7289(2) 0.19714(12) 0.0498(7) Uani 1 1 d . . . . .
O5 O 0.12205(4) 0.8435(2) 0.13337(15) 0.0660(8) Uani 1 1 d . . . . .
O6 O 0.20268(4) 0.8409(2) 0.07968(15) 0.0663(9) Uani 1 1 d . . . . .
O7 O 0.19202(4) 0.7207(2) 0.01158(15) 0.0705(9) Uani 1 1 d . . . . .
O8 O 0.14574(4) 0.6775(2) -0.04267(13) 0.0613(8) Uani 1 1 d . . . . .
O9 O 0.12330(3) 0.74678(19) 0.01109(13) 0.0476(6) Uani 1 1 d . . . . .
O10 O 0.17329(4) 0.57336(19) 0.19940(13) 0.0517(7) Uani 1 1 d . . . . .
O11 O 0.19824(3) 0.67752(18) 0.17858(13) 0.0476(7) Uani 1 1 d . . . . .
Cu5 Cu 0.02167(2) 0.20635(3) 0.29578(2) 0.03668(12) Uani 1 1 d . . . . .
Cu6 Cu 0.01441(2) 0.05539(3) 0.19378(2) 0.03632(11) Uani 1 1 d . . . . .
N5 N 0.03496(4) -0.0302(2) 0.15749(13) 0.0394(7) Uani 1 1 d . . . . .
N6 N 0.04518(4) 0.3038(2) 0.31881(14) 0.0389(7) Uani 1 1 d . . . . .
C70 C 0.02803(5) -0.1268(3) 0.12794(18) 0.0434(9) Uani 1 1 d . . . . .
C71 C 0.02495(6) -0.2097(3) 0.1639(2) 0.0493(10) Uani 1 1 d . . . . .
C72 C 0.01775(7) -0.2993(4) 0.1351(2) 0.0683(13) Uani 1 1 d . . . . .
H72 H 0.0160 -0.3568 0.1587 0.082 Uiso 1 1 calc R U . . .
C73 C 0.01320(7) -0.3054(4) 0.0738(3) 0.0772(15) Uani 1 1 d . . . . .
H73 H 0.0082 -0.3664 0.0556 0.093 Uiso 1 1 calc R U . . .
C74 C 0.01591(6) -0.2208(4) 0.0381(2) 0.0682(13) Uani 1 1 d . . . . .
H74 H 0.0126 -0.2256 -0.0042 0.082 Uiso 1 1 calc R U . . .
C75 C 0.02347(6) -0.1287(3) 0.0641(2) 0.0533(11) Uani 1 1 d . . . . .
C76 C 0.05364(5) -0.0062(3) 0.15733(17) 0.0430(9) Uani 1 1 d . . . . .
H76 H 0.0614 -0.0515 0.1377 0.052 Uiso 1 1 calc R U . . .
C77 C 0.06436(5) 0.0847(3) 0.18457(17) 0.0397(8) Uani 1 1 d . . . . .
C78 C 0.08399(5) 0.1024(3) 0.17156(19) 0.0523(10) Uani 1 1 d . . . . .
H78 H 0.0897 0.0573 0.1461 0.063 Uiso 1 1 calc R U . . .
C79 C 0.09527(6) 0.1856(4) 0.1956(2) 0.0583(12) Uani 1 1 d . . . . .
Cl3 Cl 0.11994(2) 0.20506(11) 0.17850(8) 0.0957(5) Uani 1 1 d . . . . .
C80 C 0.08733(6) 0.2501(3) 0.2340(2) 0.0538(11) Uani 1 1 d . . . . .
H80 H 0.0951 0.3060 0.2500 0.065 Uiso 1 1 calc R U . . .
C81 C 0.06794(5) 0.2352(3) 0.25033(17) 0.0414(9) Uani 1 1 d . . . . .
C82 C 0.05589(5) 0.1512(3) 0.22457(16) 0.0353(8) Uani 1 1 d . . . . .
C83 C 0.06161(5) 0.3056(3) 0.29456(17) 0.0417(9) Uani 1 1 d . . . . .
H83 H 0.0707 0.3588 0.3069 0.050 Uiso 1 1 calc R U . . .
C84 C 0.04305(5) 0.3868(3) 0.36113(19) 0.0457(9) Uani 1 1 d . . . . .
C85 C 0.03534(6) 0.4799(3) 0.3369(2) 0.0577(11) Uani 1 1 d . . . . .
C86 C 0.03325(7) 0.5590(4) 0.3773(3) 0.0820(16) Uani 1 1 d . . . . .
H86 H 0.0284 0.6224 0.3625 0.098 Uiso 1 1 calc R U . . .
C87 C 0.03829(8) 0.5443(4) 0.4387(3) 0.0888(18) Uani 1 1 d . . . . .
H87 H 0.0370 0.5981 0.4654 0.107 Uiso 1 1 calc R U . . .
C88 C 0.04525(7) 0.4520(4) 0.4612(3) 0.0805(15) Uani 1 1 d . . . . .
H88 H 0.0482 0.4431 0.5034 0.097 Uiso 1 1 calc R U . . .
C89 C 0.04806(6) 0.3706(3) 0.4231(2) 0.0559(11) Uani 1 1 d . . . . .
C90 C 0.05584(7) 0.2679(4) 0.4472(2) 0.0684(13) Uani 1 1 d . . . . .
H90A H 0.0585 0.2703 0.4910 0.103 Uiso 1 1 calc R U . . .
H90B H 0.0457 0.2165 0.4346 0.103 Uiso 1 1 calc R U . . .
H90C H 0.0683 0.2515 0.4313 0.103 Uiso 1 1 calc R U . . .
C91 C 0.02907(7) 0.4921(4) 0.2694(2) 0.0768(14) Uani 1 1 d . . . . .
H91A H 0.0317 0.4295 0.2491 0.115 Uiso 1 1 calc R U . . .
H91B H 0.0147 0.5081 0.2611 0.115 Uiso 1 1 calc R U . . .
H91C H 0.0369 0.5467 0.2547 0.115 Uiso 1 1 calc R U . . .
C92 C 0.02897(7) -0.2021(3) 0.2317(2) 0.0680(13) Uani 1 1 d . . . . .
H92A H 0.0260 -0.2668 0.2493 0.102 Uiso 1 1 calc R U . . .
H92B H 0.0431 -0.1847 0.2445 0.102 Uiso 1 1 calc R U . . .
H92C H 0.0203 -0.1500 0.2452 0.102 Uiso 1 1 calc R U . . .
C93 C 0.02629(7) -0.0356(4) 0.0263(2) 0.0732(14) Uani 1 1 d . . . . .
H93A H 0.0201 0.0226 0.0428 0.110 Uiso 1 1 calc R U . . .
H93B H 0.0199 -0.0469 -0.0151 0.110 Uiso 1 1 calc R U . . .
H93C H 0.0407 -0.0230 0.0269 0.110 Uiso 1 1 calc R U . . .
C100 C -0.00849(6) 0.2687(4) 0.3694(2) 0.0517(10) Uani 1 1 d . . . . .
C101 C -0.01729(9) 0.3566(4) 0.4008(3) 0.101(2) Uani 1 1 d . . . . .
H10A H -0.0120 0.4199 0.3873 0.152 Uiso 1 1 calc R U . . .
H10B H -0.0320 0.3560 0.3910 0.152 Uiso 1 1 calc R U . . .
H10C H -0.0135 0.3501 0.4442 0.152 Uiso 1 1 calc R U . . .
C102 C 0.02533(5) -0.0114(3) 0.36051(17) 0.0420(9) Uani 1 1 d . . . . .
C103 C 0.03821(6) -0.0999(3) 0.3890(2) 0.0645(12) Uani 1 1 d . . . . .
H10D H 0.0303 -0.1620 0.3838 0.097 Uiso 1 1 calc R U . . .
H10E H 0.0502 -0.1070 0.3693 0.097 Uiso 1 1 calc R U . . .
H10F H 0.0423 -0.0870 0.4318 0.097 Uiso 1 1 calc R U . . .
O12 O 0.03751(3) 0.13564(18) 0.23873(12) 0.0418(6) Uani 1 1 d . . . . .
O13 O 0.0000 0.1271(2) 0.2500 0.0326(7) Uani 1 2 d S T P . .
O14 O 0.00343(4) 0.2952(2) 0.33278(14) 0.0559(8) Uani 1 1 d . . . . .
O15 O -0.01332(4) 0.1797(2) 0.38040(14) 0.0624(8) Uani 1 1 d . . . . .
O16 O 0.03271(4) 0.0764(2) 0.36213(13) 0.0535(7) Uani 1 1 d . . . . .
O17 O 0.00742(3) -0.03659(18) 0.33641(13) 0.0469(7) Uani 1 1 d . . . . .
N110 N 0.18081(12) 0.1943(6) -0.0245(4) 0.145(3) Uani 1 1 d . U . . .
C110 C 0.19306(13) 0.1547(6) 0.0070(5) 0.118(3) Uani 1 1 d . U . . .
C111 C 0.20857(12) 0.1079(7) 0.0546(5) 0.175(4) Uani 1 1 d . U . . .
H11A H 0.2073 0.1375 0.0937 0.263 Uiso 1 1 calc R U . . .
H11B H 0.2221 0.1207 0.0450 0.263 Uiso 1 1 calc R U . . .
H11C H 0.2063 0.0354 0.0560 0.263 Uiso 1 1 calc R U . . .
N120 N 0.22312(10) 0.1639(6) 0.3052(4) 0.180(3) Uani 1 1 d . U . . .
C120 C 0.23787(11) 0.1613(5) 0.3343(4) 0.107(2) Uani 1 1 d . U . . .
C121 C 0.25670(9) 0.1666(6) 0.3761(3) 0.132(3) Uani 1 1 d . U . . .
H12A H 0.2567 0.2270 0.4009 0.197 Uiso 1 1 calc R U . . .
H12B H 0.2681 0.1692 0.3536 0.197 Uiso 1 1 calc R U . . .
H12C H 0.2579 0.1070 0.4019 0.197 Uiso 1 1 calc R U . . .
N130 N 0.0670(2) 0.3702(12) 0.1036(8) 0.182(7) Uani 0.5 1 d . U P . .
C130 C 0.0621(2) 0.2942(13) 0.0744(8) 0.130(6) Uani 0.5 1 d . U P . .
C131 C 0.0529(2) 0.2101(11) 0.0389(8) 0.141(5) Uani 0.5 1 d . U P . .
H13A H 0.0401 0.1924 0.0522 0.211 Uiso 0.5 1 calc R U P . .
H13B H 0.0620 0.1522 0.0440 0.211 Uiso 0.5 1 calc R U P . .
H13C H 0.0505 0.2293 -0.0035 0.211 Uiso 0.5 1 calc R U P . .


_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
O1 Cu3 1.896(2) . ?
O1 Cu2 1.913(2) . ?
O1 Cu4 1.920(2) . ?
O1 Cu1 1.930(2) . ?
Cu1 O9 1.942(2) . ?
Cu1 N1 1.984(3) . ?
Cu1 O2 1.985(2) . ?
Cu1 O5 2.278(3) . ?
Cu1 Cu2 3.0001(6) . ?
Cu2 O11 1.924(2) . ?
Cu2 O2 1.972(2) . ?
Cu2 N2 2.003(3) . ?
Cu2 O6 2.296(3) . ?
Cu3 O7 1.910(3) . ?
Cu3 O3 2.004(2) . ?
Cu3 N4 2.004(3) . ?
Cu3 O8 2.270(3) . ?
Cu3 Cu4 2.9861(6) . ?
Cu4 O4 1.933(3) . ?
Cu4 O3 1.991(2) . ?
Cu4 N3 2.000(3) . ?
Cu4 O10 2.301(3) . ?
N1 C7 1.296(4) . ?
N1 C1 1.437(4) . ?
N2 C14 1.296(4) . ?
N2 C15 1.450(4) . ?
N3 C36 1.292(4) . ?
N3 C30 1.451(4) . ?
N4 C43 1.272(4) . ?
N4 C44 1.442(4) . ?
C1 C6 1.385(6) . ?
C1 C2 1.394(5) . ?
C2 C3 1.391(6) . ?
C2 C23 1.490(6) . ?
C3 C4 1.376(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(6) . ?
C5 H5 0.9300 . ?
C6 C24 1.515(6) . ?
C7 C8 1.456(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(5) . ?
C8 C13 1.405(5) . ?
C9 C10 1.368(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(5) . ?
C10 Cl1 1.747(3) . ?
C11 C12 1.403(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.419(5) . ?
C12 C14 1.433(5) . ?
C13 O2 1.304(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(5) . ?
C15 C20 1.387(6) . ?
C16 C17 1.378(6) . ?
C16 C22 1.506(6) . ?
C17 C18 1.392(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.512(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C30 C31 1.375(5) . ?
C30 C35 1.386(5) . ?
C31 C32 1.397(5) . ?
C31 C52 1.495(5) . ?
C32 C33 1.369(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(6) . ?
C34 H34 0.9300 . ?
C35 C53 1.489(6) . ?
C36 C37 1.450(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.392(5) . ?
C37 C42 1.403(5) . ?
C38 C39 1.366(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.373(5) . ?
C39 Cl2 1.740(4) . ?
C40 C41 1.392(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.416(5) . ?
C41 C43 1.458(5) . ?
C42 O3 1.313(4) . ?
C43 H43 0.9300 . ?
C44 C49 1.378(6) . ?
C44 C45 1.384(6) . ?
C45 C46 1.403(5) . ?
C45 C51 1.495(6) . ?
C46 C47 1.378(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.360(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.396(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.491(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C60 O5 1.223(5) . ?
C60 O4 1.282(5) . ?
C60 C61 1.521(6) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 O6 1.225(5) . ?
C62 O7 1.253(4) . ?
C62 C63 1.498(6) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 O8 1.239(4) . ?
C64 O9 1.254(5) . ?
C64 C65 1.493(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 O10 1.235(4) . ?
C66 O11 1.271(4) . ?
C66 C67 1.511(5) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
Cu5 O13 1.9242(17) . ?
Cu5 O14 1.933(3) . ?
Cu5 O12 1.977(2) . ?
Cu5 N6 2.008(3) . ?
Cu5 O16 2.289(3) . ?
Cu5 Cu6 2.9798(6) . ?
Cu6 O13 1.9134(15) . ?
Cu6 O17 1.914(2) 2 ?
Cu6 O12 1.987(2) . ?
Cu6 N5 2.008(3) . ?
Cu6 O15 2.300(3) 2 ?
N5 C76 1.268(4) . ?
N5 C70 1.461(5) . ?
N6 C83 1.274(4) . ?
N6 C84 1.452(5) . ?
C70 C71 1.375(5) . ?
C70 C75 1.399(5) . ?
C71 C72 1.380(6) . ?
C71 C92 1.488(6) . ?
C72 C73 1.347(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.385(7) . ?
C73 H73 0.9300 . ?
C74 C75 1.393(6) . ?
C74 H74 0.9300 . ?
C75 C93 1.502(6) . ?
C76 C77 1.464(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.382(4) . ?
C77 C82 1.410(5) . ?
C78 C79 1.377(6) . ?
C78 H78 0.9300 . ?
C79 C80 1.354(5) . ?
C79 Cl3 1.737(4) . ?
C80 C81 1.388(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.422(5) . ?
C81 C83 1.446(5) . ?
C82 O12 1.307(4) . ?
C83 H83 0.9300 . ?
C84 C89 1.377(6) . ?
C84 C85 1.393(6) . ?
C85 C86 1.384(6) . ?
C85 C91 1.499(6) . ?
C86 C87 1.362(8) . ?
C86 H86 0.9300 . ?
C87 C88 1.358(7) . ?
C87 H87 0.9300 . ?
C88 C89 1.386(6) . ?
C88 H88 0.9300 . ?
C89 C90 1.503(6) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C100 O15 1.238(5) . ?
C100 O14 1.255(5) . ?
C100 C101 1.500(6) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 O16 1.243(4) . ?
C102 O17 1.263(4) . ?
C102 C103 1.514(5) . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
O13 Cu6 1.9134(15) 2 ?
O13 Cu5 1.9241(17) 2 ?
O15 Cu6 2.300(3) 2 ?
O17 Cu6 1.915(2) 2 ?
N110 C110 1.111(9) . ?
C110 C111 1.487(10) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
N120 C120 1.083(8) . ?
C120 C121 1.435(9) . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
N130 C130 1.201(19) . ?
C130 C131 1.431(19) . ?
C131 H13A 0.9600 . ?
C131 H13B 0.9600 . ?
C131 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu3 O1 Cu2 117.49(10) . . ?
Cu3 O1 Cu4 102.99(10) . . ?
Cu2 O1 Cu4 113.73(12) . . ?
Cu3 O1 Cu1 113.85(12) . . ?
Cu2 O1 Cu1 102.63(10) . . ?
Cu4 O1 Cu1 105.93(10) . . ?
O1 Cu1 O9 97.68(10) . . ?
O1 Cu1 N1 156.96(10) . . ?
O9 Cu1 N1 94.38(11) . . ?
O1 Cu1 O2 79.02(9) . . ?
O9 Cu1 O2 175.36(11) . . ?
N1 Cu1 O2 89.85(11) . . ?
O1 Cu1 O5 100.69(10) . . ?
O9 Cu1 O5 90.08(11) . . ?
N1 Cu1 O5 98.85(12) . . ?
O2 Cu1 O5 87.35(11) . . ?
O1 Cu1 Cu2 38.48(6) . . ?
O9 Cu1 Cu2 136.10(7) . . ?
N1 Cu1 Cu2 127.22(8) . . ?
O2 Cu1 Cu2 40.54(6) . . ?
O5 Cu1 Cu2 95.79(8) . . ?
O1 Cu2 O11 97.14(10) . . ?
O1 Cu2 O2 79.74(9) . . ?
O11 Cu2 O2 176.86(10) . . ?
O1 Cu2 N2 159.94(11) . . ?
O11 Cu2 N2 93.46(11) . . ?
O2 Cu2 N2 89.44(11) . . ?
O1 Cu2 O6 97.71(10) . . ?
O11 Cu2 O6 94.03(12) . . ?
O2 Cu2 O6 86.73(11) . . ?
N2 Cu2 O6 98.49(11) . . ?
O1 Cu2 Cu1 38.89(6) . . ?
O11 Cu2 Cu1 136.03(8) . . ?
O2 Cu2 Cu1 40.85(6) . . ?
N2 Cu2 Cu1 128.34(8) . . ?
O6 Cu2 Cu1 92.59(8) . . ?
O1 Cu3 O7 100.38(11) . . ?
O1 Cu3 O3 80.06(9) . . ?
O7 Cu3 O3 171.68(13) . . ?
O1 Cu3 N4 166.48(11) . . ?
O7 Cu3 N4 90.67(12) . . ?
O3 Cu3 N4 87.88(11) . . ?
O1 Cu3 O8 97.05(10) . . ?
O7 Cu3 O8 97.58(13) . . ?
O3 Cu3 O8 90.59(10) . . ?
N4 Cu3 O8 89.11(12) . . ?
O1 Cu3 Cu4 38.79(6) . . ?
O7 Cu3 Cu4 137.72(9) . . ?
O3 Cu3 Cu4 41.48(6) . . ?
N4 Cu3 Cu4 128.48(9) . . ?
O8 Cu3 Cu4 98.21(7) . . ?
O1 Cu4 O4 96.37(10) . . ?
O1 Cu4 O3 79.81(9) . . ?
O4 Cu4 O3 176.10(10) . . ?
O1 Cu4 N3 158.17(11) . . ?
O4 Cu4 N3 93.31(11) . . ?
O3 Cu4 N3 90.03(11) . . ?
O1 Cu4 O10 91.24(9) . . ?
O4 Cu4 O10 91.05(11) . . ?
O3 Cu4 O10 89.81(10) . . ?
N3 Cu4 O10 108.13(11) . . ?
O1 Cu4 Cu3 38.22(6) . . ?
O4 Cu4 Cu3 134.45(8) . . ?
O3 Cu4 Cu3 41.79(6) . . ?
N3 Cu4 Cu3 130.15(9) . . ?
O10 Cu4 Cu3 87.62(7) . . ?
C7 N1 C1 114.9(3) . . ?
C7 N1 Cu1 125.4(3) . . ?
C1 N1 Cu1 119.7(2) . . ?
C14 N2 C15 116.0(3) . . ?
C14 N2 Cu2 124.6(3) . . ?
C15 N2 Cu2 119.4(2) . . ?
C36 N3 C30 114.6(3) . . ?
C36 N3 Cu4 124.2(3) . . ?
C30 N3 Cu4 120.5(2) . . ?
C43 N4 C44 116.6(3) . . ?
C43 N4 Cu3 122.7(2) . . ?
C44 N4 Cu3 120.6(2) . . ?
C6 C1 C2 123.0(4) . . ?
C6 C1 N1 118.4(3) . . ?
C2 C1 N1 118.5(4) . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 C23 122.0(4) . . ?
C1 C2 C23 121.0(4) . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 117.3(4) . . ?
C5 C6 C24 121.2(4) . . ?
C1 C6 C24 121.5(4) . . ?
N1 C7 C8 126.8(3) . . ?
N1 C7 H7 116.6 . . ?
C8 C7 H7 116.6 . . ?
C9 C8 C13 120.0(3) . . ?
C9 C8 C7 116.2(3) . . ?
C13 C8 C7 123.7(3) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 Cl1 119.7(3) . . ?
C11 C10 Cl1 119.9(3) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 C14 116.6(3) . . ?
C13 C12 C14 123.8(3) . . ?
O2 C13 C8 121.4(3) . . ?
O2 C13 C12 120.2(3) . . ?
C8 C13 C12 118.4(3) . . ?
N2 C14 C12 128.0(3) . . ?
N2 C14 H14 116.0 . . ?
C12 C14 H14 116.0 . . ?
C16 C15 C20 122.3(4) . . ?
C16 C15 N2 118.4(4) . . ?
C20 C15 N2 119.2(4) . . ?
C17 C16 C15 117.6(5) . . ?
C17 C16 C22 121.0(4) . . ?
C15 C16 C22 121.3(4) . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 118.2(4) . . ?
C19 C20 C21 120.1(5) . . ?
C15 C20 C21 121.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C23 H23A 109.5 . . ?
C2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 H24A 109.5 . . ?
C6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C30 C35 123.1(4) . . ?
C31 C30 N3 119.1(3) . . ?
C35 C30 N3 117.7(4) . . ?
C30 C31 C32 117.6(4) . . ?
C30 C31 C52 122.3(4) . . ?
C32 C31 C52 120.1(4) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C30 117.1(4) . . ?
C34 C35 C53 119.8(4) . . ?
C30 C35 C53 123.1(4) . . ?
N3 C36 C37 128.7(3) . . ?
N3 C36 H36 115.7 . . ?
C37 C36 H36 115.7 . . ?
C38 C37 C42 120.1(4) . . ?
C38 C37 C36 116.6(3) . . ?
C42 C37 C36 123.3(3) . . ?
C39 C38 C37 121.5(4) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 Cl2 120.2(3) . . ?
C40 C39 Cl2 120.1(3) . . ?
C39 C40 C41 120.6(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 120.5(3) . . ?
C40 C41 C43 116.6(3) . . ?
C42 C41 C43 122.8(3) . . ?
O3 C42 C37 121.8(3) . . ?
O3 C42 C41 120.6(3) . . ?
C37 C42 C41 117.6(3) . . ?
N4 C43 C41 127.3(3) . . ?
N4 C43 H43 116.4 . . ?
C41 C43 H43 116.4 . . ?
C49 C44 C45 122.4(4) . . ?
C49 C44 N4 117.8(4) . . ?
C45 C44 N4 119.7(3) . . ?
C44 C45 C46 118.1(4) . . ?
C44 C45 C51 122.9(4) . . ?
C46 C45 C51 119.0(4) . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 121.4(5) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C48 117.6(5) . . ?
C44 C49 C50 120.0(4) . . ?
C48 C49 C50 122.3(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C52 H52A 109.5 . . ?
C31 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C31 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C35 C53 H53A 109.5 . . ?
C35 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C35 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O5 C60 O4 126.3(4) . . ?
O5 C60 C61 119.4(4) . . ?
O4 C60 C61 114.3(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O6 C62 O7 126.8(4) . . ?
O6 C62 C63 120.0(4) . . ?
O7 C62 C63 113.2(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O8 C64 O9 125.6(4) . . ?
O8 C64 C65 117.9(4) . . ?
O9 C64 C65 116.4(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O10 C66 O11 125.7(3) . . ?
O10 C66 C67 119.1(4) . . ?
O11 C66 C67 115.2(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C13 O2 Cu2 131.3(2) . . ?
C13 O2 Cu1 130.1(2) . . ?
Cu2 O2 Cu1 98.61(10) . . ?
C42 O3 Cu4 130.2(2) . . ?
C42 O3 Cu3 125.5(2) . . ?
Cu4 O3 Cu3 96.73(9) . . ?
C60 O4 Cu4 123.0(3) . . ?
C60 O5 Cu1 118.8(2) . . ?
C62 O6 Cu2 123.3(2) . . ?
C62 O7 Cu3 138.8(3) . . ?
C64 O8 Cu3 120.5(3) . . ?
C64 O9 Cu1 121.3(2) . . ?
C66 O10 Cu4 129.8(2) . . ?
C66 O11 Cu2 125.3(2) . . ?
O13 Cu5 O14 95.03(10) . . ?
O13 Cu5 O12 80.33(8) . . ?
O14 Cu5 O12 165.17(12) . . ?
O13 Cu5 N6 163.09(10) . . ?
O14 Cu5 N6 90.86(11) . . ?
O12 Cu5 N6 89.98(11) . . ?
O13 Cu5 O16 94.59(10) . . ?
O14 Cu5 O16 109.33(12) . . ?
O12 Cu5 O16 85.18(10) . . ?
N6 Cu5 O16 98.39(11) . . ?
O13 Cu5 Cu6 38.93(4) . . ?
O14 Cu5 Cu6 132.53(9) . . ?
O12 Cu5 Cu6 41.40(7) . . ?
N6 Cu5 Cu6 129.98(9) . . ?
O16 Cu5 Cu6 89.79(7) . . ?
O13 Cu6 O17 96.66(9) . 2 ?
O13 Cu6 O12 80.34(8) . . ?
O17 Cu6 O12 169.65(11) 2 . ?
O13 Cu6 N5 163.16(9) . . ?
O17 Cu6 N5 91.46(11) 2 . ?
O12 Cu6 N5 89.05(10) . . ?
O13 Cu6 O15 98.73(10) . 2 ?
O17 Cu6 O15 104.46(11) 2 2 ?
O12 Cu6 O15 85.82(11) . 2 ?
N5 Cu6 O15 93.45(11) . 2 ?
O13 Cu6 Cu5 39.19(4) . . ?
O17 Cu6 Cu5 135.02(8) 2 . ?
O12 Cu6 Cu5 41.14(6) . . ?
N5 Cu6 Cu5 128.85(8) . . ?
O15 Cu6 Cu5 93.35(8) 2 . ?
C76 N5 C70 116.8(3) . . ?
C76 N5 Cu6 124.9(3) . . ?
C70 N5 Cu6 118.3(2) . . ?
C83 N6 C84 115.1(3) . . ?
C83 N6 Cu5 125.0(2) . . ?
C84 N6 Cu5 119.5(2) . . ?
C71 C70 C75 122.7(4) . . ?
C71 C70 N5 118.9(4) . . ?
C75 C70 N5 118.3(4) . . ?
C70 C71 C72 118.1(4) . . ?
C70 C71 C92 120.7(4) . . ?
C72 C71 C92 121.2(4) . . ?
C73 C72 C71 121.6(5) . . ?
C73 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
C72 C73 C74 120.0(5) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C75 121.3(5) . . ?
C73 C74 H74 119.4 . . ?
C75 C74 H74 119.4 . . ?
C74 C75 C70 116.3(4) . . ?
C74 C75 C93 122.2(4) . . ?
C70 C75 C93 121.4(4) . . ?
N5 C76 C77 127.4(3) . . ?
N5 C76 H76 116.3 . . ?
C77 C76 H76 116.3 . . ?
C78 C77 C82 119.6(3) . . ?
C78 C77 C76 117.2(3) . . ?
C82 C77 C76 123.1(3) . . ?
C79 C78 C77 121.2(4) . . ?
C79 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
C80 C79 C78 119.8(3) . . ?
C80 C79 Cl3 120.2(3) . . ?
C78 C79 Cl3 119.9(3) . . ?
C79 C80 C81 121.9(4) . . ?
C79 C80 H80 119.0 . . ?
C81 C80 H80 119.0 . . ?
C80 C81 C82 118.9(3) . . ?
C80 C81 C83 116.9(3) . . ?
C82 C81 C83 124.2(3) . . ?
O12 C82 C77 121.2(3) . . ?
O12 C82 C81 120.3(3) . . ?
C77 C82 C81 118.5(3) . . ?
N6 C83 C81 128.2(3) . . ?
N6 C83 H83 115.9 . . ?
C81 C83 H83 115.9 . . ?
C89 C84 C85 122.5(4) . . ?
C89 C84 N6 119.6(4) . . ?
C85 C84 N6 117.9(4) . . ?
C86 C85 C84 117.8(5) . . ?
C86 C85 C91 121.7(5) . . ?
C84 C85 C91 120.5(4) . . ?
C87 C86 C85 120.4(5) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C88 C87 C86 120.7(5) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C87 C88 C89 121.6(5) . . ?
C87 C88 H88 119.2 . . ?
C89 C88 H88 119.2 . . ?
C84 C89 C88 117.0(5) . . ?
C84 C89 C90 120.7(4) . . ?
C88 C89 C90 122.4(5) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C71 C92 H92A 109.5 . . ?
C71 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C71 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C75 C93 H93A 109.5 . . ?
C75 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C75 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O15 C100 O14 126.0(4) . . ?
O15 C100 C101 120.0(4) . . ?
O14 C100 C101 114.1(4) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
O16 C102 O17 126.0(3) . . ?
O16 C102 C103 120.0(3) . . ?
O17 C102 C103 114.0(3) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C82 O12 Cu5 132.2(2) . . ?
C82 O12 Cu6 128.9(2) . . ?
Cu5 O12 Cu6 97.46(9) . . ?
Cu6 O13 Cu6 121.47(16) . 2 ?
Cu6 O13 Cu5 108.647(19) . 2 ?
Cu6 O13 Cu5 101.875(18) 2 2 ?
Cu6 O13 Cu5 101.877(18) . . ?
Cu6 O13 Cu5 108.653(19) 2 . ?
Cu5 O13 Cu5 114.96(15) 2 . ?
C100 O14 Cu5 126.3(3) . . ?
C100 O15 Cu6 120.2(3) . 2 ?
C102 O16 Cu5 125.3(2) . . ?
C102 O17 Cu6 126.1(2) . 2 ?
N110 C110 C111 173.6(10) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
N120 C120 C121 174.2(9) . . ?
C120 C121 H12A 109.5 . . ?
C120 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
N130 C130 C131 170.5(17) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O1 Cu3 O7 -40.74(16) . . . . ?
Cu4 O1 Cu3 O7 -166.58(13) . . . . ?
Cu1 O1 Cu3 O7 79.22(15) . . . . ?
Cu2 O1 Cu3 O3 130.82(14) . . . . ?
Cu4 O1 Cu3 O3 4.98(10) . . . . ?
Cu1 O1 Cu3 O3 -109.22(12) . . . . ?
Cu2 O1 Cu3 N4 103.6(4) . . . . ?
Cu4 O1 Cu3 N4 -22.2(5) . . . . ?
Cu1 O1 Cu3 N4 -136.4(4) . . . . ?
Cu2 O1 Cu3 O8 -139.82(13) . . . . ?
Cu4 O1 Cu3 O8 94.34(11) . . . . ?
Cu1 O1 Cu3 O8 -19.86(13) . . . . ?
Cu2 O1 Cu3 Cu4 125.84(17) . . . . ?
Cu1 O1 Cu3 Cu4 -114.20(14) . . . . ?
C7 N1 C1 C6 90.6(4) . . . . ?
Cu1 N1 C1 C6 -87.3(4) . . . . ?
C7 N1 C1 C2 -93.1(4) . . . . ?
Cu1 N1 C1 C2 89.0(4) . . . . ?
C6 C1 C2 C3 -4.6(6) . . . . ?
N1 C1 C2 C3 179.3(4) . . . . ?
C6 C1 C2 C23 176.0(4) . . . . ?
N1 C1 C2 C23 -0.1(6) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C23 C2 C3 C4 -178.8(5) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?
C3 C4 C5 C6 -2.1(7) . . . . ?
C4 C5 C6 C1 -0.6(7) . . . . ?
C4 C5 C6 C24 178.5(4) . . . . ?
C2 C1 C6 C5 4.0(6) . . . . ?
N1 C1 C6 C5 -179.9(4) . . . . ?
C2 C1 C6 C24 -175.1(4) . . . . ?
N1 C1 C6 C24 1.0(6) . . . . ?
C1 N1 C7 C8 -178.4(3) . . . . ?
Cu1 N1 C7 C8 -0.5(5) . . . . ?
N1 C7 C8 C9 -173.3(3) . . . . ?
N1 C7 C8 C13 10.3(6) . . . . ?
C13 C8 C9 C10 -3.3(5) . . . . ?
C7 C8 C9 C10 -179.9(3) . . . . ?
C8 C9 C10 C11 2.8(6) . . . . ?
C8 C9 C10 Cl1 -177.2(3) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
Cl1 C10 C11 C12 179.7(3) . . . . ?
C10 C11 C12 C13 -1.6(6) . . . . ?
C10 C11 C12 C14 177.5(4) . . . . ?
C9 C8 C13 O2 -178.5(3) . . . . ?
C7 C8 C13 O2 -2.2(6) . . . . ?
C9 C8 C13 C12 1.3(5) . . . . ?
C7 C8 C13 C12 177.6(3) . . . . ?
C11 C12 C13 O2 -179.1(3) . . . . ?
C14 C12 C13 O2 1.9(6) . . . . ?
C11 C12 C13 C8 1.0(5) . . . . ?
C14 C12 C13 C8 -177.9(3) . . . . ?
C15 N2 C14 C12 176.7(4) . . . . ?
Cu2 N2 C14 C12 -2.0(6) . . . . ?
C11 C12 C14 N2 -170.9(4) . . . . ?
C13 C12 C14 N2 8.1(6) . . . . ?
C14 N2 C15 C16 -82.9(4) . . . . ?
Cu2 N2 C15 C16 95.9(4) . . . . ?
C14 N2 C15 C20 100.6(4) . . . . ?
Cu2 N2 C15 C20 -80.7(4) . . . . ?
C20 C15 C16 C17 -1.9(6) . . . . ?
N2 C15 C16 C17 -178.3(4) . . . . ?
C20 C15 C16 C22 179.4(4) . . . . ?
N2 C15 C16 C22 2.9(6) . . . . ?
C15 C16 C17 C18 1.7(7) . . . . ?
C22 C16 C17 C18 -179.5(5) . . . . ?
C16 C17 C18 C19 -1.3(9) . . . . ?
C17 C18 C19 C20 0.9(8) . . . . ?
C18 C19 C20 C15 -1.0(7) . . . . ?
C18 C19 C20 C21 179.5(5) . . . . ?
C16 C15 C20 C19 1.5(6) . . . . ?
N2 C15 C20 C19 177.9(4) . . . . ?
C16 C15 C20 C21 -179.0(4) . . . . ?
N2 C15 C20 C21 -2.6(6) . . . . ?
C36 N3 C30 C31 109.7(4) . . . . ?
Cu4 N3 C30 C31 -79.8(4) . . . . ?
C36 N3 C30 C35 -73.8(5) . . . . ?
Cu4 N3 C30 C35 96.7(4) . . . . ?
C35 C30 C31 C32 2.8(6) . . . . ?
N3 C30 C31 C32 179.1(4) . . . . ?
C35 C30 C31 C52 -177.5(4) . . . . ?
N3 C30 C31 C52 -1.2(6) . . . . ?
C30 C31 C32 C33 -0.2(7) . . . . ?
C52 C31 C32 C33 -179.9(4) . . . . ?
C31 C32 C33 C34 -1.6(8) . . . . ?
C32 C33 C34 C35 0.8(9) . . . . ?
C33 C34 C35 C30 1.6(8) . . . . ?
C33 C34 C35 C53 -178.3(5) . . . . ?
C31 C30 C35 C34 -3.5(7) . . . . ?
N3 C30 C35 C34 -179.8(4) . . . . ?
C31 C30 C35 C53 176.5(4) . . . . ?
N3 C30 C35 C53 0.1(6) . . . . ?
C30 N3 C36 C37 174.8(4) . . . . ?
Cu4 N3 C36 C37 4.7(6) . . . . ?
N3 C36 C37 C38 -174.8(4) . . . . ?
N3 C36 C37 C42 4.3(6) . . . . ?
C42 C37 C38 C39 1.4(6) . . . . ?
C36 C37 C38 C39 -179.5(4) . . . . ?
C37 C38 C39 C40 1.3(6) . . . . ?
C37 C38 C39 Cl2 179.9(3) . . . . ?
C38 C39 C40 C41 -2.5(6) . . . . ?
Cl2 C39 C40 C41 178.9(3) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
C39 C40 C41 C43 176.5(3) . . . . ?
C38 C37 C42 O3 178.1(3) . . . . ?
C36 C37 C42 O3 -1.0(5) . . . . ?
C38 C37 C42 C41 -2.7(5) . . . . ?
C36 C37 C42 C41 178.2(3) . . . . ?
C40 C41 C42 O3 -179.3(3) . . . . ?
C43 C41 C42 O3 5.7(5) . . . . ?
C40 C41 C42 C37 1.5(5) . . . . ?
C43 C41 C42 C37 -173.5(3) . . . . ?
C44 N4 C43 C41 173.4(4) . . . . ?
Cu3 N4 C43 C41 -11.7(6) . . . . ?
C40 C41 C43 N4 170.9(4) . . . . ?
C42 C41 C43 N4 -13.9(6) . . . . ?
C43 N4 C44 C49 -94.7(4) . . . . ?
Cu3 N4 C44 C49 90.2(4) . . . . ?
C43 N4 C44 C45 88.7(4) . . . . ?
Cu3 N4 C44 C45 -86.4(4) . . . . ?
C49 C44 C45 C46 0.8(6) . . . . ?
N4 C44 C45 C46 177.3(3) . . . . ?
C49 C44 C45 C51 -179.0(4) . . . . ?
N4 C44 C45 C51 -2.6(6) . . . . ?
C44 C45 C46 C47 0.0(6) . . . . ?
C51 C45 C46 C47 179.8(5) . . . . ?
C45 C46 C47 C48 -0.2(8) . . . . ?
C46 C47 C48 C49 -0.3(8) . . . . ?
C45 C44 C49 C48 -1.3(6) . . . . ?
N4 C44 C49 C48 -177.9(4) . . . . ?
C45 C44 C49 C50 177.7(4) . . . . ?
N4 C44 C49 C50 1.2(6) . . . . ?
C47 C48 C49 C44 1.1(7) . . . . ?
C47 C48 C49 C50 -177.9(5) . . . . ?
C8 C13 O2 Cu2 162.0(3) . . . . ?
C12 C13 O2 Cu2 -17.9(5) . . . . ?
C8 C13 O2 Cu1 -15.0(5) . . . . ?
C12 C13 O2 Cu1 165.1(3) . . . . ?
C37 C42 O3 Cu4 -11.5(5) . . . . ?
C41 C42 O3 Cu4 169.3(2) . . . . ?
C37 C42 O3 Cu3 -153.8(3) . . . . ?
C41 C42 O3 Cu3 27.0(4) . . . . ?
O5 C60 O4 Cu4 -11.7(6) . . . . ?
C61 C60 O4 Cu4 168.0(3) . . . . ?
O4 C60 O5 Cu1 -35.0(6) . . . . ?
C61 C60 O5 Cu1 145.4(4) . . . . ?
O7 C62 O6 Cu2 -5.8(7) . . . . ?
C63 C62 O6 Cu2 175.1(4) . . . . ?
O6 C62 O7 Cu3 9.7(8) . . . . ?
C63 C62 O7 Cu3 -171.2(4) . . . . ?
O9 C64 O8 Cu3 40.5(5) . . . . ?
C65 C64 O8 Cu3 -139.4(4) . . . . ?
O8 C64 O9 Cu1 14.5(5) . . . . ?
C65 C64 O9 Cu1 -165.7(3) . . . . ?
O11 C66 O10 Cu4 17.6(6) . . . . ?
C67 C66 O10 Cu4 -163.6(3) . . . . ?
O10 C66 O11 Cu2 14.0(6) . . . . ?
C67 C66 O11 Cu2 -164.8(3) . . . . ?
C76 N5 C70 C71 105.0(4) . . . . ?
Cu6 N5 C70 C71 -76.0(4) . . . . ?
C76 N5 C70 C75 -79.3(4) . . . . ?
Cu6 N5 C70 C75 99.7(3) . . . . ?
C75 C70 C71 C72 2.4(6) . . . . ?
N5 C70 C71 C72 177.9(3) . . . . ?
C75 C70 C71 C92 -176.6(4) . . . . ?
N5 C70 C71 C92 -1.1(5) . . . . ?
C70 C71 C72 C73 -2.1(6) . . . . ?
C92 C71 C72 C73 177.0(4) . . . . ?
C71 C72 C73 C74 0.6(8) . . . . ?
C72 C73 C74 C75 0.6(7) . . . . ?
C73 C74 C75 C70 -0.2(6) . . . . ?
C73 C74 C75 C93 -179.3(4) . . . . ?
C71 C70 C75 C74 -1.3(6) . . . . ?
N5 C70 C75 C74 -176.8(3) . . . . ?
C71 C70 C75 C93 177.8(4) . . . . ?
N5 C70 C75 C93 2.3(5) . . . . ?
C70 N5 C76 C77 -178.8(4) . . . . ?
Cu6 N5 C76 C77 2.3(5) . . . . ?
N5 C76 C77 C78 -171.3(4) . . . . ?
N5 C76 C77 C82 11.2(6) . . . . ?
C82 C77 C78 C79 -1.8(6) . . . . ?
C76 C77 C78 C79 -179.5(4) . . . . ?
C77 C78 C79 C80 1.8(7) . . . . ?
C77 C78 C79 Cl3 179.7(3) . . . . ?
C78 C79 C80 C81 0.0(7) . . . . ?
Cl3 C79 C80 C81 -177.9(3) . . . . ?
C79 C80 C81 C82 -1.7(6) . . . . ?
C79 C80 C81 C83 176.4(4) . . . . ?
C78 C77 C82 O12 -178.7(3) . . . . ?
C76 C77 C82 O12 -1.3(5) . . . . ?
C78 C77 C82 C81 0.1(5) . . . . ?
C76 C77 C82 C81 177.6(3) . . . . ?
C80 C81 C82 O12 -179.6(3) . . . . ?
C83 C81 C82 O12 2.6(5) . . . . ?
C80 C81 C82 C77 1.6(5) . . . . ?
C83 C81 C82 C77 -176.3(3) . . . . ?
C84 N6 C83 C81 -178.9(4) . . . . ?
Cu5 N6 C83 C81 -5.9(6) . . . . ?
C80 C81 C83 N6 -175.7(4) . . . . ?
C82 C81 C83 N6 2.2(6) . . . . ?
C83 N6 C84 C89 -98.5(4) . . . . ?
Cu5 N6 C84 C89 88.1(4) . . . . ?
C83 N6 C84 C85 83.3(4) . . . . ?
Cu5 N6 C84 C85 -90.1(4) . . . . ?
C89 C84 C85 C86 1.7(6) . . . . ?
N6 C84 C85 C86 179.8(4) . . . . ?
C89 C84 C85 C91 -176.8(4) . . . . ?
N6 C84 C85 C91 1.3(5) . . . . ?
C84 C85 C86 C87 -1.2(7) . . . . ?
C91 C85 C86 C87 177.3(5) . . . . ?
C85 C86 C87 C88 -0.6(8) . . . . ?
C86 C87 C88 C89 1.9(8) . . . . ?
C85 C84 C89 C88 -0.5(6) . . . . ?
N6 C84 C89 C88 -178.5(3) . . . . ?
C85 C84 C89 C90 178.4(4) . . . . ?
N6 C84 C89 C90 0.4(6) . . . . ?
C87 C88 C89 C84 -1.4(7) . . . . ?
C87 C88 C89 C90 179.7(5) . . . . ?
C77 C82 O12 Cu5 175.8(3) . . . . ?
C81 C82 O12 Cu5 -3.0(5) . . . . ?
C77 C82 O12 Cu6 -21.5(5) . . . . ?
C81 C82 O12 Cu6 159.7(3) . . . . ?
O15 C100 O14 Cu5 -13.1(7) . . . . ?
C101 C100 O14 Cu5 167.4(3) . . . . ?
O14 C100 O15 Cu6 -30.2(6) . . . 2 ?
C101 C100 O15 Cu6 149.3(4) . . . 2 ?
O17 C102 O16 Cu5 -23.2(6) . . . . ?
C103 C102 O16 Cu5 156.5(3) . . . . ?
O16 C102 O17 Cu6 -9.4(6) . . . 2 ?
C103 C102 O17 Cu6 170.9(3) . . . 2 ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.073

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_3-2-1
_database_code_depnum_ccdc_archive 'CCDC 1040537'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_vrf_PLAT201_3-2-1               
;
RESPONSE: One of the i-Pr groups is disordered over two 
positions. This small scale disorder is modelled using
isotropic displacement parameters.     
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C64 H76 Cl2 Cu N4 O2
;
_chemical_formula_sum            'C64 H76 Cl2 Cu N4 O2'
_chemical_formula_weight         1067.72

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

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

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

_cell_length_a                   10.0099(2)
_cell_length_b                   12.1157(2)
_cell_length_c                   24.5154(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.487(2)
_cell_angle_gamma                90
_cell_volume                     2947.80(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4443
_cell_measurement_theta_min      3.3380
_cell_measurement_theta_max      26.9470



_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1134
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.506
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95763
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            14090
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.862
_diffrn_reflns_theta_max         28.938
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6775
_reflns_number_gt                4816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;

_computing_structure_solution    'SHELXT (Sheldrick, unpublished)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+1.1753P] 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         6775
_refine_ls_number_parameters     331
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.026
_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 0.0000 0.0000 0.0000 0.02945(12) Uani 1 2 d S . P . .
O1 O 0.10418(17) 0.12738(13) 0.02414(6) 0.0396(4) Uani 1 1 d . . . . .
N2 N 0.08270(18) -0.00620(14) -0.06922(7) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.1876(2) 0.18570(17) -0.00027(9) 0.0305(5) Uani 1 1 d . . . . .
C2 C 0.2189(2) 0.16028(18) -0.05373(9) 0.0336(5) Uani 1 1 d . . . . .
C3 C 0.3079(3) 0.2269(2) -0.07918(10) 0.0433(6) Uani 1 1 d . . . . .
H3 H 0.3275 0.2091 -0.1142 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3657(3) 0.3175(2) -0.05277(10) 0.0435(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47188(9) 0.40267(7) -0.08551(3) 0.0707(3) Uani 1 1 d . . . . .
C5 C 0.3391(2) 0.34338(19) -0.00047(10) 0.0375(6) Uani 1 1 d . . . . .
H5 H 0.3802 0.4048 0.0172 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2527(2) 0.28014(17) 0.02639(9) 0.0311(5) Uani 1 1 d . . . . .
C7 C 0.2248(2) 0.31499(18) 0.08125(10) 0.0350(5) Uani 1 1 d . . . . .
H7 H 0.1547 0.2821 0.0967 0.042 Uiso 1 1 calc R U . . .
N1 N 0.2946(2) 0.38880(16) 0.10760(8) 0.0412(5) Uani 1 1 d . . . . .
C8 C 0.2619(2) 0.43192(19) 0.15820(10) 0.0391(6) Uani 1 1 d . . . . .
C9 C 0.3285(3) 0.3936(2) 0.20835(10) 0.0408(6) Uani 1 1 d . . . . .
C10 C 0.2995(3) 0.4446(3) 0.25643(12) 0.0576(8) Uani 1 1 d . . . . .
H10 H 0.3422 0.4200 0.2902 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2097(4) 0.5300(3) 0.25501(14) 0.0688(9) Uani 1 1 d . . . . .
H11 H 0.1911 0.5624 0.2876 0.083 Uiso 1 1 calc R U . . .
C12 C 0.1478(4) 0.5673(3) 0.20568(16) 0.0715(10) Uani 1 1 d . . . . .
H12 H 0.0865 0.6251 0.2052 0.086 Uiso 1 1 calc R U . . .
C13 C 0.1734(3) 0.5218(2) 0.15622(14) 0.0625(9) Uani 1 1 d D . . . .
C14A C 0.1238(5) 0.5737(4) 0.0981(2) 0.0585(11) Uiso 0.716(4) 1 d D U P A 1
H14A H 0.1820 0.5453 0.0721 0.070 Uiso 0.716(4) 1 calc R U P A 1
C15A C -0.0183(6) 0.5342(5) 0.0792(3) 0.0938(12) Uiso 0.716(4) 1 d D U P A 1
H15A H -0.0206 0.4550 0.0802 0.141 Uiso 0.716(4) 1 calc R U P A 1
H15B H -0.0783 0.5634 0.1031 0.141 Uiso 0.716(4) 1 calc R U P A 1
H15C H -0.0460 0.5591 0.0423 0.141 Uiso 0.716(4) 1 calc R U P A 1
C16A C 0.1318(6) 0.6983(5) 0.0972(3) 0.0938(12) Uiso 0.716(4) 1 d D U P A 1
H16A H 0.2226 0.7212 0.1093 0.141 Uiso 0.716(4) 1 calc R U P A 1
H16B H 0.1051 0.7243 0.0604 0.141 Uiso 0.716(4) 1 calc R U P A 1
H16C H 0.0728 0.7285 0.1212 0.141 Uiso 0.716(4) 1 calc R U P A 1
C14B C 0.0604(10) 0.5461(9) 0.1117(5) 0.0585(11) Uiso 0.284(4) 1 d D U P A 2
H14B H 0.0463 0.4788 0.0895 0.070 Uiso 0.284(4) 1 calc R U P A 2
C15B C -0.0751(13) 0.5833(12) 0.1224(6) 0.0938(12) Uiso 0.284(4) 1 d D U P A 2
H15D H -0.1316 0.5939 0.0881 0.141 Uiso 0.284(4) 1 calc R U P A 2
H15E H -0.1143 0.5284 0.1437 0.141 Uiso 0.284(4) 1 calc R U P A 2
H15F H -0.0669 0.6516 0.1424 0.141 Uiso 0.284(4) 1 calc R U P A 2
C16B C 0.1264(15) 0.6275(14) 0.0777(6) 0.0938(12) Uiso 0.284(4) 1 d D U P A 2
H16D H 0.2134 0.6004 0.0718 0.141 Uiso 0.284(4) 1 calc R U P A 2
H16E H 0.0715 0.6375 0.0430 0.141 Uiso 0.284(4) 1 calc R U P A 2
H16F H 0.1364 0.6969 0.0967 0.141 Uiso 0.284(4) 1 calc R U P A 2
C17 C 0.4341(3) 0.3039(2) 0.20950(11) 0.0524(7) Uani 1 1 d . . . . .
H17 H 0.4031 0.2515 0.1801 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5650(3) 0.3543(3) 0.19598(16) 0.0845(11) Uani 1 1 d . . . . .
H18A H 0.5514 0.3839 0.1594 0.127 Uiso 1 1 calc R U . . .
H18B H 0.6335 0.2985 0.1984 0.127 Uiso 1 1 calc R U . . .
H18C H 0.5925 0.4123 0.2217 0.127 Uiso 1 1 calc R U . . .
C19 C 0.4586(4) 0.2387(3) 0.26333(14) 0.0766(10) Uani 1 1 d . . . . .
H19A H 0.4989 0.2860 0.2923 0.115 Uiso 1 1 calc R U . . .
H19B H 0.5179 0.1779 0.2590 0.115 Uiso 1 1 calc R U . . .
H19C H 0.3744 0.2111 0.2724 0.115 Uiso 1 1 calc R U . . .
C20 C 0.1636(2) 0.06664(18) -0.08404(9) 0.0341(5) Uani 1 1 d . . . . .
H20 H 0.1896 0.0573 -0.1188 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0507(2) -0.09437(18) -0.10872(9) 0.0319(5) Uani 1 1 d . . . . .
C22 C 0.1345(3) -0.1870(2) -0.10561(11) 0.0427(6) Uani 1 1 d . . . . .
C23 C 0.1048(3) -0.2677(2) -0.14611(13) 0.0552(8) Uani 1 1 d . . . . .
H23 H 0.1593 -0.3300 -0.1456 0.066 Uiso 1 1 calc R U . . .
C24 C -0.0019(3) -0.2574(2) -0.18631(13) 0.0583(8) Uani 1 1 d . . . . .
H24 H -0.0190 -0.3122 -0.2129 0.070 Uiso 1 1 calc R U . . .
C25 C -0.0844(3) -0.1666(2) -0.18781(11) 0.0524(7) Uani 1 1 d . . . . .
H25 H -0.1573 -0.1608 -0.2154 0.063 Uiso 1 1 calc R U . . .
C26 C -0.0608(3) -0.0827(2) -0.14862(10) 0.0389(6) Uani 1 1 d . . . . .
C27 C -0.1520(3) 0.0174(2) -0.15044(12) 0.0533(7) Uani 1 1 d . . . . .
H27 H -0.1229 0.0608 -0.1173 0.064 Uiso 1 1 calc R U . . .
C28 C -0.2985(3) -0.0113(3) -0.14935(18) 0.0817(11) Uani 1 1 d . . . . .
H28A H -0.3335 -0.0467 -0.1832 0.123 Uiso 1 1 calc R U . . .
H28B H -0.3487 0.0550 -0.1450 0.123 Uiso 1 1 calc R U . . .
H28C H -0.3064 -0.0602 -0.1191 0.123 Uiso 1 1 calc R U . . .
C29 C -0.1311(4) 0.0897(3) -0.19998(17) 0.0903(12) Uani 1 1 d . . . . .
H29A H -0.0382 0.1112 -0.1974 0.136 Uiso 1 1 calc R U . . .
H29B H -0.1866 0.1544 -0.2002 0.136 Uiso 1 1 calc R U . . .
H29C H -0.1556 0.0488 -0.2333 0.136 Uiso 1 1 calc R U . . .
C30 C 0.2530(3) -0.1992(2) -0.05989(14) 0.0627(8) Uani 1 1 d . U . . .
H30 H 0.2310 -0.1559 -0.0285 0.075 Uiso 1 1 calc R U . . .
C31 C 0.3826(3) -0.1501(3) -0.0771(2) 0.0982(14) Uani 1 1 d . . . . .
H31A H 0.4072 -0.1904 -0.1080 0.147 Uiso 1 1 calc R U . . .
H31B H 0.4539 -0.1553 -0.0470 0.147 Uiso 1 1 calc R U . . .
H31C H 0.3678 -0.0741 -0.0871 0.147 Uiso 1 1 calc R U . . .
C32 C 0.2752(5) -0.3173(3) -0.0402(2) 0.1098(15) Uani 1 1 d . U . . .
H32A H 0.1913 -0.3481 -0.0326 0.165 Uiso 1 1 calc R U . . .
H32B H 0.3389 -0.3183 -0.0074 0.165 Uiso 1 1 calc R U . . .
H32C H 0.3095 -0.3601 -0.0683 0.165 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 O1 1.9128(15) . ?
Cu1 O1 1.9129(15) 3 ?
Cu1 N2 1.9841(17) . ?
Cu1 N2 1.9841(17) 3 ?
O1 C1 1.298(3) . ?
N2 C20 1.282(3) . ?
N2 C21 1.449(3) . ?
C1 C2 1.420(3) . ?
C1 C6 1.432(3) . ?
C2 C3 1.408(3) . ?
C2 C20 1.428(3) . ?
C3 C4 1.364(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(3) . ?
C4 Cl1 1.749(2) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.471(3) . ?
C7 N1 1.260(3) . ?
C7 H7 0.9300 . ?
N1 C8 1.423(3) . ?
C8 C9 1.399(4) . ?
C8 C13 1.401(4) . ?
C9 C10 1.394(4) . ?
C9 C17 1.513(4) . ?
C10 C11 1.368(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14B 1.495(10) . ?
C13 C14A 1.577(5) . ?
C14A C16A 1.512(7) . ?
C14A C15A 1.515(7) . ?
C14A H14A 0.9800 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14B C15B 1.485(12) . ?
C14B C16B 1.499(12) . ?
C14B H14B 0.9800 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 C18 1.521(4) . ?
C17 C19 1.531(4) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20 0.9300 . ?
C21 C26 1.392(3) . ?
C21 C22 1.398(3) . ?
C22 C23 1.397(4) . ?
C22 C30 1.529(4) . ?
C23 C24 1.361(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.515(4) . ?
C27 C28 1.511(4) . ?
C27 C29 1.534(4) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.517(5) . ?
C30 C31 1.536(5) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 . 3 ?
O1 Cu1 N2 91.36(7) . . ?
O1 Cu1 N2 88.64(7) 3 . ?
O1 Cu1 N2 88.64(7) . 3 ?
O1 Cu1 N2 91.36(7) 3 3 ?
N2 Cu1 N2 180.0 . 3 ?
C1 O1 Cu1 130.85(14) . . ?
C20 N2 C21 114.26(18) . . ?
C20 N2 Cu1 124.46(15) . . ?
C21 N2 Cu1 121.25(13) . . ?
O1 C1 C2 122.66(19) . . ?
O1 C1 C6 120.4(2) . . ?
C2 C1 C6 116.92(19) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 C20 116.7(2) . . ?
C1 C2 C20 122.4(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 Cl1 120.14(19) . . ?
C5 C4 Cl1 119.67(18) . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C7 118.7(2) . . ?
C1 C6 C7 121.2(2) . . ?
N1 C7 C6 120.9(2) . . ?
N1 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 N1 C8 122.2(2) . . ?
C9 C8 C13 121.0(2) . . ?
C9 C8 N1 120.4(2) . . ?
C13 C8 N1 118.1(2) . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 C17 121.6(3) . . ?
C8 C9 C17 120.4(2) . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C8 117.9(3) . . ?
C12 C13 C14B 110.6(5) . . ?
C8 C13 C14B 126.4(5) . . ?
C12 C13 C14A 124.0(3) . . ?
C8 C13 C14A 117.7(3) . . ?
C16A C14A C15A 111.1(4) . . ?
C16A C14A C13 113.7(4) . . ?
C15A C14A C13 108.8(4) . . ?
C16A C14A H14A 107.7 . . ?
C15A C14A H14A 107.7 . . ?
C13 C14A H14A 107.7 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15B C14B C13 123.5(10) . . ?
C15B C14B C16B 112.1(11) . . ?
C13 C14B C16B 100.9(10) . . ?
C15B C14B H14B 106.4 . . ?
C13 C14B H14B 106.4 . . ?
C16B C14B H14B 106.4 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C9 C17 C18 109.1(3) . . ?
C9 C17 C19 114.8(2) . . ?
C18 C17 C19 110.4(3) . . ?
C9 C17 H17 107.4 . . ?
C18 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C2 128.0(2) . . ?
N2 C20 H20 116.0 . . ?
C2 C20 H20 116.0 . . ?
C26 C21 C22 122.7(2) . . ?
C26 C21 N2 118.8(2) . . ?
C22 C21 N2 118.5(2) . . ?
C23 C22 C21 116.9(3) . . ?
C23 C22 C30 121.8(3) . . ?
C21 C22 C30 121.3(2) . . ?
C24 C23 C22 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 121.1(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 117.3(2) . . ?
C21 C26 C27 121.8(2) . . ?
C25 C26 C27 121.0(2) . . ?
C28 C27 C26 113.5(2) . . ?
C28 C27 C29 112.2(3) . . ?
C26 C27 C29 109.7(3) . . ?
C28 C27 H27 107.0 . . ?
C26 C27 H27 107.0 . . ?
C29 C27 H27 107.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C22 113.1(3) . . ?
C32 C30 C31 111.0(3) . . ?
C22 C30 C31 111.3(3) . . ?
C32 C30 H30 107.0 . . ?
C22 C30 H30 107.0 . . ?
C31 C30 H30 107.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.052

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_3-2-2
_database_code_depnum_ccdc_archive 'CCDC 1040538'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H88 Cl2 Cu4 N4 O11'
_chemical_formula_sum            'C72 H88 Cl2 Cu4 N4 O11'
_chemical_formula_weight         1510.52

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   28.827(2)
_cell_length_b                   28.771(3)
_cell_length_c                   22.942(2)
_cell_angle_alpha                90
_cell_angle_beta                 120.445(11)
_cell_angle_gamma                90
_cell_volume                     16405(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5089
_cell_measurement_theta_min      3.0026
_cell_measurement_theta_max      28.9956

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             6288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4035
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            35204
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         25.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15360
_reflns_number_gt                9085
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 The SQUEEZE routine was used to model the disordered solvent.
;

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 0.000 0.000 -0.003 823 82 ' '
2 0.000 0.161 0.750 15 1 ' '
3 0.000 0.500 0.590 735 63 ' '
4 0.000 0.839 0.250 15 1 ' '
5 0.250 0.250 0.500 38 2 ' '
6 0.250 0.750 1.000 38 2 ' '
7 0.500 0.000 0.585 735 63 ' '
8 0.500 0.500 0.802 823 82 ' '
9 0.500 0.339 0.250 15 1 ' '
10 0.500 0.661 0.750 15 1 ' '
11 0.750 0.250 1.000 38 2 ' '
12 0.750 0.750 0.500 38 2 ' '
_platon_squeeze_details          ?


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_structure_solution    'SHELXT (Sheldrick, unpublished)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+29.2058P] 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         15360
_refine_ls_number_parameters     838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.71938(2) 0.29548(2) 0.19321(3) 0.04477(19) Uani 1 1 d . . . . .
Cu4 Cu 0.82763(2) 0.33906(2) 0.31306(3) 0.04413(19) Uani 1 1 d . . . . .
Cu1 Cu 0.73516(3) 0.39893(2) 0.19541(3) 0.04598(19) Uani 1 1 d . . . . .
Cu3 Cu 0.72625(2) 0.35386(3) 0.31767(3) 0.0464(2) Uani 1 1 d . . . . .
Cl2 Cl 0.93548(9) 0.35575(12) 0.67577(9) 0.1553(14) Uani 1 1 d . . . . .
O3 O 0.80466(13) 0.34364(14) 0.38167(16) 0.0528(10) Uani 1 1 d . . . . .
C61 C 0.7379(4) 0.4941(4) 0.4345(4) 0.136(4) Uani 1 1 d . . . . .
H61A H 0.7636 0.5132 0.4309 0.204 Uiso 1 1 calc R U . . .
H61B H 0.7181 0.5128 0.4491 0.204 Uiso 1 1 calc R U . . .
H61C H 0.7564 0.4699 0.4669 0.204 Uiso 1 1 calc R U . . .
O2 O 0.70311(15) 0.34740(13) 0.12858(16) 0.0542(10) Uani 1 1 d . . . . .
O1 O 0.75116(12) 0.34693(12) 0.25463(15) 0.0392(8) Uani 1 1 d . . . . .
O10 O 0.84589(14) 0.33264(15) 0.24410(18) 0.0576(11) Uani 1 1 d . . . . .
O6 O 0.73125(17) 0.24681(15) 0.25636(19) 0.0661(11) Uani 1 1 d . . . . .
O5 O 0.65306(14) 0.37075(18) 0.2549(2) 0.0714(13) Uani 1 1 d . . . . .
C66 C 0.5720(2) 0.4080(3) 0.1800(4) 0.105(3) Uani 1 1 d . . . . .
H66A H 0.5607 0.3916 0.2070 0.157 Uiso 1 1 calc R U . . .
H66B H 0.5683 0.4409 0.1839 0.157 Uiso 1 1 calc R U . . .
H66C H 0.5501 0.3988 0.1336 0.157 Uiso 1 1 calc R U . . .
C68 C 0.7200(3) 0.1995(3) 0.3316(4) 0.095(3) Uani 1 1 d . . . . .
H68A H 0.7300 0.1762 0.3100 0.143 Uiso 1 1 calc R U . . .
H68B H 0.7448 0.1989 0.3795 0.143 Uiso 1 1 calc R U . . .
H68C H 0.6843 0.1932 0.3229 0.143 Uiso 1 1 calc R U . . .
O9 O 0.84928(17) 0.41600(18) 0.3324(2) 0.0770(13) Uani 1 1 d . . . . .
O7 O 0.7094(2) 0.28119(18) 0.3255(3) 0.0844(14) Uani 1 1 d . . . . .
O11 O 0.78852(18) 0.27722(15) 0.1808(2) 0.0719(12) Uani 1 1 d . . . . .
O4 O 0.65250(18) 0.41463(19) 0.1758(2) 0.0867(15) Uani 1 1 d . . . . .
C69 C 0.8161(3) 0.4481(2) 0.3109(3) 0.0588(16) Uani 1 1 d . . . . .
N3 N 0.71827(17) 0.37573(19) 0.3956(2) 0.0556(13) Uani 1 1 d . . . . .
C63 C 0.5903(5) 0.2827(5) 0.3704(6) 0.199(7) Uani 1 1 d . . . . .
H63A H 0.6011 0.2509 0.3816 0.299 Uiso 1 1 calc R U . . .
H63B H 0.5683 0.2916 0.3890 0.299 Uiso 1 1 calc R U . . .
H63C H 0.5701 0.2862 0.3222 0.299 Uiso 1 1 calc R U . . .
N2 N 0.66478(17) 0.25627(16) 0.1168(2) 0.0489(11) Uani 1 1 d . . . . .
C52 C 0.9761(2) 0.3107(3) 0.3689(3) 0.074(2) Uani 1 1 d . . . . .
N1 N 0.73324(17) 0.44043(16) 0.1235(2) 0.0491(11) Uani 1 1 d . . . . .
C19 C 0.6432(4) 0.1317(3) 0.1388(4) 0.101(3) Uani 1 1 d . . . . .
H19 H 0.6561 0.1025 0.1366 0.121 Uiso 1 1 calc R U . . .
C23 C 0.7493(4) 0.1260(3) 0.1498(5) 0.151(5) Uani 1 1 d . . . . .
H23A H 0.7773 0.1258 0.1388 0.227 Uiso 1 1 calc R U . . .
H23B H 0.7650 0.1290 0.1978 0.227 Uiso 1 1 calc R U . . .
H23C H 0.7294 0.0975 0.1350 0.227 Uiso 1 1 calc R U . . .
C14 C 0.6441(2) 0.2671(2) 0.0546(3) 0.0567(15) Uani 1 1 d . . . . .
H14 H 0.6194 0.2460 0.0239 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6031(4) 0.1352(4) 0.1529(4) 0.113(4) Uani 1 1 d . . . . .
H18 H 0.5886 0.1082 0.1595 0.136 Uiso 1 1 calc R U . . .
C36 C 0.5725(5) 0.4280(7) 0.3638(8) 0.182(9) Uani 1 1 d . . . . .
H36 H 0.5397 0.4392 0.3567 0.218 Uiso 1 1 calc R U . . .
C44 C 0.8883(2) 0.3338(2) 0.4810(3) 0.0591(16) Uani 1 1 d . . . . .
N4 N 0.89881(16) 0.31327(18) 0.3849(2) 0.0505(12) Uani 1 1 d . . . . .
C53 C 0.9890(3) 0.3605(4) 0.3894(4) 0.102(3) Uani 1 1 d . . . . .
H53 H 0.9558 0.3759 0.3810 0.122 Uiso 1 1 calc R U . . .
C10 C 0.6348(3) 0.3460(3) -0.0773(3) 0.100(3) Uani 1 1 d . . . . .
C28 C 0.9017(3) 0.4403(4) 0.2206(4) 0.141(4) Uani 1 1 d . . . . .
H28A H 0.9173 0.4117 0.2170 0.212 Uiso 1 1 calc R U . . .
H28B H 0.9221 0.4660 0.2187 0.212 Uiso 1 1 calc R U . . .
H28C H 0.9023 0.4409 0.2628 0.212 Uiso 1 1 calc R U . . .
C71 C 0.8272(2) 0.3029(2) 0.1961(3) 0.0527(15) Uani 1 1 d . . . . .
C6 C 0.7305(3) 0.5249(3) 0.1365(3) 0.076(2) Uani 1 1 d . . . . .
C11 C 0.6303(3) 0.3077(3) -0.0447(3) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.6114 0.2818 -0.0697 0.100 Uiso 1 1 calc R U . . .
C8 C 0.6846(2) 0.3864(2) 0.0292(3) 0.0581(16) Uani 1 1 d . . . . .
C41 C 0.8430(2) 0.3649(3) 0.5556(3) 0.081(2) Uani 1 1 d . . . . .
H41 H 0.8283 0.3759 0.5809 0.097 Uiso 1 1 calc R U . . .
C17 C 0.5832(3) 0.1772(4) 0.1576(3) 0.090(3) Uani 1 1 d . . . . .
H17 H 0.5566 0.1788 0.1691 0.108 Uiso 1 1 calc R U . . .
C7 C 0.7107(2) 0.4294(2) 0.0607(3) 0.0638(17) Uani 1 1 d . . . . .
H7 H 0.7112 0.4521 0.0321 0.077 Uiso 1 1 calc R U . . .
C43 C 0.9190(3) 0.3363(3) 0.5520(3) 0.083(2) Uani 1 1 d . . . . .
H43 H 0.9550 0.3274 0.5745 0.099 Uiso 1 1 calc R U . . .
C46 C 0.9157(2) 0.3150(2) 0.4477(3) 0.0570(16) Uani 1 1 d . . . . .
H46 H 0.9498 0.3028 0.4760 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8138(3) 0.4871(3) 0.1613(3) 0.0715(19) Uani 1 1 d . . . . .
C9 C 0.6615(3) 0.3845(3) -0.0414(3) 0.095(3) Uani 1 1 d . . . . .
H9 H 0.6646 0.4101 -0.0641 0.114 Uiso 1 1 calc R U . . .
C37 C 0.5835(4) 0.3839(6) 0.3780(7) 0.162(7) Uani 1 1 d . . . . .
H37 H 0.5590 0.3649 0.3818 0.195 Uiso 1 1 calc R U . . .
C12 C 0.6537(2) 0.3074(2) 0.0258(3) 0.0561(16) Uani 1 1 d . . . . .
C22 C 0.6920(4) 0.1647(4) 0.0387(5) 0.139(4) Uani 1 1 d . . . . .
H22A H 0.7226 0.1624 0.0328 0.208 Uiso 1 1 calc R U . . .
H22B H 0.6695 0.1379 0.0195 0.208 Uiso 1 1 calc R U . . .
H22C H 0.6719 0.1922 0.0165 0.208 Uiso 1 1 calc R U . . .
C65 C 0.6308(2) 0.3966(3) 0.2045(3) 0.0632(17) Uani 1 1 d . . . . .
C42 C 0.8962(3) 0.3517(3) 0.5879(3) 0.090(3) Uani 1 1 d . . . . .
C57 C 0.8942(4) 0.1940(4) 0.4157(4) 0.135(4) Uani 1 1 d . . . . .
H57A H 0.8646 0.1786 0.4155 0.202 Uiso 1 1 calc R U . . .
H57B H 0.9216 0.1717 0.4238 0.202 Uiso 1 1 calc R U . . .
H57C H 0.9087 0.2171 0.4507 0.202 Uiso 1 1 calc R U . . .
C35 C 0.6088(4) 0.4600(5) 0.3588(5) 0.147(5) Uani 1 1 d . . . . .
H35 H 0.6002 0.4913 0.3494 0.177 Uiso 1 1 calc R U . . .
C39 C 0.7561(2) 0.3763(2) 0.4575(3) 0.0594(17) Uani 1 1 d . . . . .
H39 H 0.7468 0.3874 0.4883 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8431(4) 0.4382(4) 0.0963(4) 0.128(4) Uani 1 1 d . . . . .
H29A H 0.8067 0.4404 0.0596 0.191 Uiso 1 1 calc R U . . .
H29B H 0.8643 0.4623 0.0921 0.191 Uiso 1 1 calc R U . . .
H29C H 0.8577 0.4084 0.0952 0.191 Uiso 1 1 calc R U . . .
C58 C 0.8453(3) 0.1827(3) 0.2908(4) 0.111(3) Uani 1 1 d . . . . .
H58A H 0.8334 0.1983 0.2486 0.167 Uiso 1 1 calc R U . . .
H58B H 0.8690 0.1577 0.2956 0.167 Uiso 1 1 calc R U . . .
H58C H 0.8147 0.1705 0.2919 0.167 Uiso 1 1 calc R U . . .
C21 C 0.7111(3) 0.1675(3) 0.1141(4) 0.098(3) Uani 1 1 d . . . . .
H21 H 0.7325 0.1959 0.1314 0.117 Uiso 1 1 calc R U . . .
C67 C 0.7212(2) 0.2463(2) 0.3042(3) 0.0591(16) Uani 1 1 d . . . . .
C13 C 0.6815(2) 0.3473(2) 0.0634(2) 0.0502(14) Uani 1 1 d . . . . .
C1 C 0.7603(3) 0.4855(2) 0.1417(3) 0.0586(16) Uani 1 1 d . . . . .
C62 C 0.6411(4) 0.3143(5) 0.4004(5) 0.119(4) Uani 1 1 d . . . . .
H62 H 0.6625 0.3043 0.3804 0.143 Uiso 1 1 calc R U . . .
C33 C 0.6675(2) 0.3949(3) 0.3835(3) 0.073(2) Uani 1 1 d . . . . .
C40 C 0.8109(2) 0.3620(2) 0.4854(2) 0.0553(15) Uani 1 1 d . . . . .
C38 C 0.6312(3) 0.3648(5) 0.3875(4) 0.104(3) Uani 1 1 d . . . . .
C59 C 0.6990(4) 0.4725(3) 0.3654(4) 0.105(3) Uani 1 1 d . . . . .
H59 H 0.7203 0.4524 0.3535 0.126 Uiso 1 1 calc R U . . .
C30 C 0.6720(4) 0.5236(3) 0.1131(5) 0.102(3) Uani 1 1 d . . . . .
H30 H 0.6622 0.4912 0.1148 0.122 Uiso 1 1 calc R U . . .
C48 C 0.9207(3) 0.2416(3) 0.3475(3) 0.077(2) Uani 1 1 d . . . . .
C54 C 1.0302(4) 0.3642(4) 0.4652(5) 0.150(4) Uani 1 1 d . . . . .
H54A H 1.0381 0.3964 0.4775 0.225 Uiso 1 1 calc R U . . .
H54B H 1.0157 0.3503 0.4906 0.225 Uiso 1 1 calc R U . . .
H54C H 1.0627 0.3484 0.4749 0.225 Uiso 1 1 calc R U . . .
C27 C 0.8443(3) 0.4437(3) 0.1630(4) 0.089(2) Uani 1 1 d . . . . .
H27 H 0.8248 0.4172 0.1671 0.107 Uiso 1 1 calc R U . . .
C26 C 0.5663(3) 0.2690(4) 0.2034(4) 0.116(3) Uani 1 1 d . . . . .
H26A H 0.5526 0.2996 0.2021 0.174 Uiso 1 1 calc R U . . .
H26B H 0.5392 0.2464 0.1955 0.174 Uiso 1 1 calc R U . . .
H26C H 0.5975 0.2636 0.2469 0.174 Uiso 1 1 calc R U . . .
C20 C 0.6654(3) 0.1713(3) 0.1278(3) 0.074(2) Uani 1 1 d . . . . .
C24 C 0.5813(3) 0.2646(3) 0.1487(3) 0.078(2) Uani 1 1 d . . . . .
H24 H 0.6093 0.2878 0.1587 0.093 Uiso 1 1 calc R U . . .
C34 C 0.6577(3) 0.4421(4) 0.3685(4) 0.101(3) Uani 1 1 d . . . . .
C45 C 0.8337(2) 0.3466(2) 0.4470(2) 0.0518(15) Uani 1 1 d . . . . .
O8 O 0.76863(18) 0.44555(15) 0.26347(19) 0.0696(12) Uani 1 1 d . . . . .
C55 C 1.0115(4) 0.3877(5) 0.3498(6) 0.181(6) Uani 1 1 d . . . . .
H55A H 1.0189 0.4193 0.3654 0.271 Uiso 1 1 calc R U . . .
H55B H 1.0441 0.3732 0.3573 0.271 Uiso 1 1 calc R U . . .
H55C H 0.9854 0.3873 0.3023 0.271 Uiso 1 1 calc R U . . .
C47 C 0.9337(2) 0.2886(3) 0.3669(3) 0.0630(18) Uani 1 1 d . . . . .
C16 C 0.6034(2) 0.2184(3) 0.1449(3) 0.0674(19) Uani 1 1 d . . . . .
C15 C 0.6434(2) 0.2143(2) 0.1296(3) 0.0575(16) Uani 1 1 d . . . . .
C56 C 0.8749(3) 0.2170(3) 0.3486(4) 0.086(2) Uani 1 1 d . . . . .
H56 H 0.8489 0.2408 0.3435 0.103 Uiso 1 1 calc R U . . .
C64 C 0.6738(5) 0.3028(5) 0.4762(5) 0.186(6) Uani 1 1 d . . . . .
H64A H 0.6791 0.2698 0.4820 0.279 Uiso 1 1 calc R U . . .
H64B H 0.7080 0.3181 0.4961 0.279 Uiso 1 1 calc R U . . .
H64C H 0.6546 0.3132 0.4978 0.279 Uiso 1 1 calc R U . . .
C60 C 0.6747(5) 0.5111(4) 0.3112(5) 0.176(5) Uani 1 1 d . . . . .
H60A H 0.7032 0.5290 0.3121 0.264 Uiso 1 1 calc R U . . .
H60B H 0.6533 0.4972 0.2674 0.264 Uiso 1 1 calc R U . . .
H60C H 0.6525 0.5310 0.3204 0.264 Uiso 1 1 calc R U . . .
Cl1 Cl 0.60623(15) 0.34553(12) -0.16423(9) 0.1812(17) Uani 1 1 d . . . . .
C51 C 1.0077(3) 0.2858(5) 0.3496(4) 0.110(4) Uani 1 1 d . . . . .
H51 H 1.0364 0.3002 0.3490 0.132 Uiso 1 1 calc R U . . .
C49 C 0.9536(4) 0.2180(4) 0.3292(4) 0.108(3) Uani 1 1 d . . . . .
H49 H 0.9462 0.1871 0.3155 0.130 Uiso 1 1 calc R U . . .
C50 C 0.9960(4) 0.2393(5) 0.3311(4) 0.132(5) Uani 1 1 d . . . . .
H50 H 1.0179 0.2226 0.3199 0.158 Uiso 1 1 calc R U . . .
C72 C 0.8574(3) 0.2983(3) 0.1593(4) 0.107(3) Uani 1 1 d . . . . .
H72A H 0.8862 0.3205 0.1768 0.161 Uiso 1 1 calc R U . . .
H72B H 0.8719 0.2674 0.1654 0.161 Uiso 1 1 calc R U . . .
H72C H 0.8334 0.3039 0.1120 0.161 Uiso 1 1 calc R U . . .
C25 C 0.5316(3) 0.2778(3) 0.0793(4) 0.104(3) Uani 1 1 d . . . . .
H25A H 0.5181 0.3076 0.0829 0.155 Uiso 1 1 calc R U . . .
H25B H 0.5419 0.2793 0.0456 0.155 Uiso 1 1 calc R U . . .
H25C H 0.5040 0.2548 0.0667 0.155 Uiso 1 1 calc R U . . .
C70 C 0.8332(4) 0.4955(3) 0.3443(4) 0.122(3) Uani 1 1 d . . . . .
H70A H 0.8035 0.5167 0.3225 0.183 Uiso 1 1 calc R U . . .
H70B H 0.8440 0.4928 0.3913 0.183 Uiso 1 1 calc R U . . .
H70C H 0.8627 0.5068 0.3403 0.183 Uiso 1 1 calc R U . . .
C32 C 0.6571(5) 0.5522(5) 0.1566(6) 0.178(5) Uani 1 1 d . . . . .
H32A H 0.6190 0.5500 0.1391 0.267 Uiso 1 1 calc R U . . .
H32B H 0.6760 0.5406 0.2022 0.267 Uiso 1 1 calc R U . . .
H32C H 0.6667 0.5841 0.1563 0.267 Uiso 1 1 calc R U . . .
C31 C 0.6401(4) 0.5395(5) 0.0410(5) 0.181(6) Uani 1 1 d . . . . .
H31A H 0.6024 0.5386 0.0263 0.271 Uiso 1 1 calc R U . . .
H31B H 0.6502 0.5707 0.0376 0.271 Uiso 1 1 calc R U . . .
H31C H 0.6471 0.5193 0.0130 0.271 Uiso 1 1 calc R U . . .
C5 C 0.7572(4) 0.5666(3) 0.1565(4) 0.097(3) Uani 1 1 d . . . . .
H5 H 0.7387 0.5933 0.1560 0.117 Uiso 1 1 calc R U . . .
C3 C 0.8395(4) 0.5310(4) 0.1799(4) 0.104(3) Uani 1 1 d . . . . .
H3 H 0.8758 0.5339 0.1939 0.125 Uiso 1 1 calc R U . . .
C4 C 0.8101(5) 0.5692(3) 0.1769(5) 0.114(3) Uani 1 1 d . . . . .
H4 H 0.8271 0.5979 0.1894 0.137 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
Cu2 O6 1.917(4) . ?
Cu2 O1 1.926(3) . ?
Cu2 O2 1.986(4) . ?
Cu2 N2 2.007(4) . ?
Cu2 O11 2.214(4) . ?
Cu2 Cu1 3.0076(10) . ?
Cu4 O10 1.913(4) . ?
Cu4 O1 1.927(3) . ?
Cu4 O3 1.997(3) . ?
Cu4 N4 2.012(4) . ?
Cu4 O9 2.281(5) . ?
Cu4 Cu3 3.0077(9) . ?
Cu1 O8 1.908(4) . ?
Cu1 O1 1.914(3) . ?
Cu1 O2 1.992(3) . ?
Cu1 N1 2.014(4) . ?
Cu1 O4 2.235(5) . ?
Cu3 O5 1.919(4) . ?
Cu3 O1 1.923(3) . ?
Cu3 O3 1.997(3) . ?
Cu3 N3 2.015(4) . ?
Cu3 O7 2.174(5) . ?
Cl2 C42 1.746(6) . ?
O3 C45 1.298(6) . ?
C61 C59 1.536(10) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O2 C13 1.296(6) . ?
O10 C71 1.279(7) . ?
O6 C67 1.269(7) . ?
O5 C65 1.245(7) . ?
C66 C65 1.526(8) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C68 C67 1.494(9) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
O9 C69 1.240(7) . ?
O7 C67 1.238(8) . ?
O11 C71 1.232(7) . ?
O4 C65 1.231(7) . ?
C69 O8 1.245(7) . ?
C69 C70 1.518(9) . ?
N3 C39 1.281(6) . ?
N3 C33 1.454(7) . ?
C63 C62 1.557(12) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
N2 C14 1.274(6) . ?
N2 C15 1.452(7) . ?
C52 C47 1.358(9) . ?
C52 C51 1.395(11) . ?
C52 C53 1.495(11) . ?
N1 C7 1.283(7) . ?
N1 C1 1.461(7) . ?
C19 C18 1.353(13) . ?
C19 C20 1.391(11) . ?
C19 H19 0.9300 . ?
C23 C21 1.547(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C14 C12 1.430(8) . ?
C14 H14 0.9300 . ?
C18 C17 1.366(13) . ?
C18 H18 0.9300 . ?
C36 C37 1.31(2) . ?
C36 C35 1.44(2) . ?
C36 H36 0.9300 . ?
C44 C45 1.404(7) . ?
C44 C43 1.408(8) . ?
C44 C46 1.452(8) . ?
N4 C46 1.267(6) . ?
N4 C47 1.452(7) . ?
C53 C54 1.534(11) . ?
C53 C55 1.568(11) . ?
C53 H53 0.9800 . ?
C10 C9 1.362(10) . ?
C10 C11 1.374(10) . ?
C10 Cl1 1.730(6) . ?
C28 C27 1.509(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C71 C72 1.492(8) . ?
C6 C5 1.373(10) . ?
C6 C1 1.388(9) . ?
C6 C30 1.489(11) . ?
C11 C12 1.401(8) . ?
C11 H11 0.9300 . ?
C8 C13 1.398(8) . ?
C8 C9 1.407(8) . ?
C8 C7 1.439(8) . ?
C41 C42 1.376(9) . ?
C41 C40 1.395(7) . ?
C41 H41 0.9300 . ?
C17 C16 1.412(10) . ?
C17 H17 0.9300 . ?
C7 H7 0.9300 . ?
C43 C42 1.361(9) . ?
C43 H43 0.9300 . ?
C46 H46 0.9300 . ?
C2 C1 1.372(9) . ?
C2 C3 1.415(10) . ?
C2 C27 1.517(10) . ?
C9 H9 0.9300 . ?
C37 C38 1.390(13) . ?
C37 H37 0.9300 . ?
C12 C13 1.418(8) . ?
C22 C21 1.527(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C57 C56 1.499(11) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C35 C34 1.409(11) . ?
C35 H35 0.9300 . ?
C39 C40 1.430(7) . ?
C39 H39 0.9300 . ?
C29 C27 1.522(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C58 C56 1.520(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C21 C20 1.506(11) . ?
C21 H21 0.9800 . ?
C62 C38 1.482(13) . ?
C62 C64 1.535(13) . ?
C62 H62 0.9800 . ?
C33 C34 1.395(12) . ?
C33 C38 1.397(12) . ?
C40 C45 1.413(7) . ?
C59 C34 1.507(13) . ?
C59 C60 1.544(12) . ?
C59 H59 0.9800 . ?
C30 C31 1.499(12) . ?
C30 C32 1.516(12) . ?
C30 H30 0.9800 . ?
C48 C49 1.393(10) . ?
C48 C47 1.412(10) . ?
C48 C56 1.509(10) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C27 H27 0.9800 . ?
C26 C24 1.526(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C20 C15 1.402(9) . ?
C24 C16 1.496(10) . ?
C24 C25 1.556(9) . ?
C24 H24 0.9800 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C16 C15 1.371(9) . ?
C56 H56 0.9800 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C51 C50 1.392(14) . ?
C51 H51 0.9300 . ?
C49 C50 1.349(14) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C5 C4 1.352(12) . ?
C5 H5 0.9300 . ?
C3 C4 1.367(12) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?

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 Cu2 O1 99.90(16) . . ?
O6 Cu2 O2 176.21(18) . . ?
O1 Cu2 O2 79.22(14) . . ?
O6 Cu2 N2 90.60(18) . . ?
O1 Cu2 N2 160.60(16) . . ?
O2 Cu2 N2 89.22(16) . . ?
O6 Cu2 O11 95.50(18) . . ?
O1 Cu2 O11 98.67(15) . . ?
O2 Cu2 O11 88.29(17) . . ?
N2 Cu2 O11 96.47(17) . . ?
O6 Cu2 Cu1 137.96(13) . . ?
O1 Cu2 Cu1 38.29(10) . . ?
O2 Cu2 Cu1 40.95(10) . . ?
N2 Cu2 Cu1 128.02(13) . . ?
O11 Cu2 Cu1 95.66(12) . . ?
O10 Cu4 O1 97.66(14) . . ?
O10 Cu4 O3 176.65(16) . . ?
O1 Cu4 O3 79.70(13) . . ?
O10 Cu4 N4 92.75(17) . . ?
O1 Cu4 N4 160.96(17) . . ?
O3 Cu4 N4 89.23(16) . . ?
O10 Cu4 O9 95.27(18) . . ?
O1 Cu4 O9 97.19(15) . . ?
O3 Cu4 O9 87.13(17) . . ?
N4 Cu4 O9 97.68(18) . . ?
O10 Cu4 Cu3 136.25(11) . . ?
O1 Cu4 Cu3 38.59(9) . . ?
O3 Cu4 Cu3 41.14(9) . . ?
N4 Cu4 Cu3 128.98(13) . . ?
O9 Cu4 Cu3 91.76(12) . . ?
O8 Cu1 O1 97.39(16) . . ?
O8 Cu1 O2 176.49(17) . . ?
O1 Cu1 O2 79.37(14) . . ?
O8 Cu1 N1 92.65(18) . . ?
O1 Cu1 N1 160.32(16) . . ?
O2 Cu1 N1 90.06(16) . . ?
O8 Cu1 O4 93.9(2) . . ?
O1 Cu1 O4 98.62(16) . . ?
O2 Cu1 O4 87.93(18) . . ?
N1 Cu1 O4 97.52(18) . . ?
O8 Cu1 Cu2 135.96(13) . . ?
O1 Cu1 Cu2 38.57(9) . . ?
O2 Cu1 Cu2 40.82(10) . . ?
N1 Cu1 Cu2 129.17(13) . . ?
O4 Cu1 Cu2 93.43(14) . . ?
O5 Cu3 O1 98.60(15) . . ?
O5 Cu3 O3 173.5(2) . . ?
O1 Cu3 O3 79.80(13) . . ?
O5 Cu3 N3 90.57(17) . . ?
O1 Cu3 N3 162.42(17) . . ?
O3 Cu3 N3 89.39(16) . . ?
O5 Cu3 O7 95.7(2) . . ?
O1 Cu3 O7 98.43(16) . . ?
O3 Cu3 O7 90.82(18) . . ?
N3 Cu3 O7 95.5(2) . . ?
O5 Cu3 Cu4 136.72(12) . . ?
O1 Cu3 Cu4 38.68(9) . . ?
O3 Cu3 Cu4 41.16(10) . . ?
N3 Cu3 Cu4 128.70(12) . . ?
O7 Cu3 Cu4 97.37(13) . . ?
C45 O3 Cu3 131.9(3) . . ?
C45 O3 Cu4 129.5(3) . . ?
Cu3 O3 Cu4 97.71(14) . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C13 O2 Cu2 130.8(4) . . ?
C13 O2 Cu1 130.8(4) . . ?
Cu2 O2 Cu1 98.23(14) . . ?
Cu1 O1 Cu3 113.91(17) . . ?
Cu1 O1 Cu2 103.14(14) . . ?
Cu3 O1 Cu2 114.17(16) . . ?
Cu1 O1 Cu4 111.40(16) . . ?
Cu3 O1 Cu4 102.73(14) . . ?
Cu2 O1 Cu4 111.79(16) . . ?
C71 O10 Cu4 127.3(4) . . ?
C67 O6 Cu2 129.1(4) . . ?
C65 O5 Cu3 134.5(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 O9 Cu4 124.5(4) . . ?
C67 O7 Cu3 129.1(4) . . ?
C71 O11 Cu2 124.5(4) . . ?
C65 O4 Cu1 125.9(4) . . ?
O9 C69 O8 126.0(6) . . ?
O9 C69 C70 118.7(6) . . ?
O8 C69 C70 115.3(6) . . ?
C39 N3 C33 114.6(5) . . ?
C39 N3 Cu3 124.9(4) . . ?
C33 N3 Cu3 120.4(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C14 N2 C15 115.1(5) . . ?
C14 N2 Cu2 123.8(4) . . ?
C15 N2 Cu2 121.1(3) . . ?
C47 C52 C51 118.1(9) . . ?
C47 C52 C53 122.4(7) . . ?
C51 C52 C53 119.5(8) . . ?
C7 N1 C1 115.7(5) . . ?
C7 N1 Cu1 124.1(4) . . ?
C1 N1 Cu1 120.2(3) . . ?
C18 C19 C20 120.6(9) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C14 C12 128.7(5) . . ?
N2 C14 H14 115.6 . . ?
C12 C14 H14 115.6 . . ?
C19 C18 C17 121.9(9) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C37 C36 C35 122.9(13) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 C46 124.1(5) . . ?
C43 C44 C46 115.9(5) . . ?
C46 N4 C47 114.9(4) . . ?
C46 N4 Cu4 124.2(4) . . ?
C47 N4 Cu4 120.9(3) . . ?
C52 C53 C54 110.5(7) . . ?
C52 C53 C55 114.0(9) . . ?
C54 C53 C55 108.1(7) . . ?
C52 C53 H53 108.0 . . ?
C54 C53 H53 108.0 . . ?
C55 C53 H53 108.0 . . ?
C9 C10 C11 120.3(6) . . ?
C9 C10 Cl1 119.7(6) . . ?
C11 C10 Cl1 120.0(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C71 O10 124.8(5) . . ?
O11 C71 C72 119.3(6) . . ?
O10 C71 C72 115.8(6) . . ?
C5 C6 C1 118.0(8) . . ?
C5 C6 C30 118.7(8) . . ?
C1 C6 C30 123.2(7) . . ?
C10 C11 C12 120.7(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C8 C9 119.3(6) . . ?
C13 C8 C7 125.1(5) . . ?
C9 C8 C7 115.6(6) . . ?
C42 C41 C40 120.8(6) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C18 C17 C16 119.5(9) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N1 C7 C8 127.9(6) . . ?
N1 C7 H7 116.0 . . ?
C8 C7 H7 116.0 . . ?
C42 C43 C44 120.2(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
N4 C46 C44 127.9(5) . . ?
N4 C46 H46 116.0 . . ?
C44 C46 H46 116.0 . . ?
C1 C2 C3 117.3(8) . . ?
C1 C2 C27 121.4(6) . . ?
C3 C2 C27 121.3(7) . . ?
C10 C9 C8 121.2(7) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C36 C37 C38 121.2(16) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C11 C12 C13 119.3(6) . . ?
C11 C12 C14 116.6(6) . . ?
C13 C12 C14 123.9(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C65 O5 125.9(6) . . ?
O4 C65 C66 118.8(7) . . ?
O5 C65 C66 115.1(6) . . ?
C43 C42 C41 120.8(6) . . ?
C43 C42 Cl2 119.4(5) . . ?
C41 C42 Cl2 119.8(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C34 C35 C36 117.7(13) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
N3 C39 C40 128.3(5) . . ?
N3 C39 H39 115.9 . . ?
C40 C39 H39 115.9 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C20 C21 C22 112.8(7) . . ?
C20 C21 C23 114.1(8) . . ?
C22 C21 C23 108.2(8) . . ?
C20 C21 H21 107.1 . . ?
C22 C21 H21 107.1 . . ?
C23 C21 H21 107.1 . . ?
O7 C67 O6 124.1(6) . . ?
O7 C67 C68 119.7(7) . . ?
O6 C67 C68 116.1(7) . . ?
O2 C13 C8 121.1(5) . . ?
O2 C13 C12 119.8(5) . . ?
C8 C13 C12 119.1(5) . . ?
C2 C1 C6 122.9(7) . . ?
C2 C1 N1 118.2(6) . . ?
C6 C1 N1 118.9(6) . . ?
C38 C62 C64 112.5(9) . . ?
C38 C62 C63 116.2(10) . . ?
C64 C62 C63 106.0(9) . . ?
C38 C62 H62 107.2 . . ?
C64 C62 H62 107.2 . . ?
C63 C62 H62 107.2 . . ?
C34 C33 C38 123.8(8) . . ?
C34 C33 N3 118.4(7) . . ?
C38 C33 N3 117.8(8) . . ?
C41 C40 C45 119.4(5) . . ?
C41 C40 C39 115.8(5) . . ?
C45 C40 C39 124.7(5) . . ?
C37 C38 C33 117.3(12) . . ?
C37 C38 C62 119.6(11) . . ?
C33 C38 C62 123.2(8) . . ?
C34 C59 C61 111.5(8) . . ?
C34 C59 C60 114.1(9) . . ?
C61 C59 C60 109.7(8) . . ?
C34 C59 H59 107.0 . . ?
C61 C59 H59 107.0 . . ?
C60 C59 H59 107.0 . . ?
C6 C30 C31 109.9(8) . . ?
C6 C30 C32 113.5(8) . . ?
C31 C30 C32 109.9(9) . . ?
C6 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C49 C48 C47 116.7(8) . . ?
C49 C48 C56 120.7(8) . . ?
C47 C48 C56 122.6(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C28 C27 C2 116.2(8) . . ?
C28 C27 C29 109.3(7) . . ?
C2 C27 C29 110.1(7) . . ?
C28 C27 H27 107.0 . . ?
C2 C27 H27 107.0 . . ?
C29 C27 H27 107.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C20 C15 117.5(8) . . ?
C19 C20 C21 120.7(8) . . ?
C15 C20 C21 121.8(7) . . ?
C16 C24 C26 115.3(7) . . ?
C16 C24 C25 110.9(6) . . ?
C26 C24 C25 108.8(6) . . ?
C16 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
C25 C24 H24 107.2 . . ?
C33 C34 C35 117.0(11) . . ?
C33 C34 C59 120.8(7) . . ?
C35 C34 C59 122.2(11) . . ?
O3 C45 C44 120.7(5) . . ?
O3 C45 C40 120.5(5) . . ?
C44 C45 C40 118.8(5) . . ?
C69 O8 Cu1 129.3(4) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C47 C48 123.3(7) . . ?
C52 C47 N4 120.2(7) . . ?
C48 C47 N4 116.5(6) . . ?
C15 C16 C17 118.0(8) . . ?
C15 C16 C24 121.8(6) . . ?
C17 C16 C24 120.1(7) . . ?
C16 C15 C20 122.3(7) . . ?
C16 C15 N2 118.7(6) . . ?
C20 C15 N2 119.0(6) . . ?
C57 C56 C48 110.6(6) . . ?
C57 C56 C58 111.2(7) . . ?
C48 C56 C58 113.6(7) . . ?
C57 C56 H56 107.0 . . ?
C48 C56 H56 107.0 . . ?
C58 C56 H56 107.0 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C50 C51 C52 119.4(9) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C50 C49 C48 120.8(10) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C51 121.6(9) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C4 C5 C6 120.3(9) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C3 C2 119.0(9) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 122.3(9) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.079

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_cr29
_database_code_depnum_ccdc_archive 'CCDC 1040539'
_audit_update_record             
;
2014-12-21 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H82 Cu N4 O2'
_chemical_formula_sum            'C66 H82 Cu N4 O2'
_chemical_formula_weight         1026.89

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'

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

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

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

_cell_length_a                   9.8597(6)
_cell_length_b                   12.1852(8)
_cell_length_c                   24.1112(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.5566(13)
_cell_angle_gamma                90
_cell_volume                     2871.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    6063
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.89

_exptl_crystal_description       lath
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1102
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.427
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16148
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.704
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5606
_reflns_number_gt                3485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+0.8628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5606
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1247
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.5000 0.5000 0.0000 0.01473(15) Uani 1 2 d S . P . .
N1 N 0.5836(2) 0.5102(2) -0.06974(10) 0.0155(6) Uani 1 1 d . . . . .
C1 C 0.5533(3) 0.6007(2) -0.10850(12) 0.0156(7) Uani 1 1 d . . . . .
C2 C 0.6383(3) 0.6920(3) -0.10350(13) 0.0183(7) Uani 1 1 d . . . . .
C3 C 0.6085(3) 0.7756(3) -0.14294(14) 0.0236(8) Uani 1 1 d . . . . .
H3 H 0.6652 0.8389 -0.1411 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4988(3) 0.7681(3) -0.18442(14) 0.0234(8) Uani 1 1 d . . . . .
H4 H 0.4803 0.8261 -0.2107 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4153(3) 0.6760(3) -0.18792(13) 0.0224(8) Uani 1 1 d . . . . .
H5 H 0.3405 0.6713 -0.2170 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4391(3) 0.5905(2) -0.14965(13) 0.0173(7) Uani 1 1 d . . . . .
C7 C 0.7578(3) 0.6996(3) -0.05693(15) 0.0259(8) Uani 1 1 d . . . . .
H7 H 0.7327 0.6560 -0.0247 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7862(4) 0.8168(3) -0.03618(16) 0.0367(10) Uani 1 1 d . . . . .
H8A H 0.8182 0.8607 -0.0659 0.055 Uiso 1 1 calc R U . . .
H8B H 0.8566 0.8159 -0.0035 0.055 Uiso 1 1 calc R U . . .
H8C H 0.7020 0.8490 -0.0258 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8886(4) 0.6487(3) -0.07388(18) 0.0411(10) Uani 1 1 d . . . . .
H9A H 0.8712 0.5721 -0.0849 0.062 Uiso 1 1 calc R U . . .
H9B H 0.9617 0.6519 -0.0421 0.062 Uiso 1 1 calc R U . . .
H9C H 0.9166 0.6897 -0.1055 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3471(3) 0.4912(3) -0.15301(13) 0.0230(7) Uani 1 1 d . . . . .
H10 H 0.3730 0.4474 -0.1182 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3733(4) 0.4191(3) -0.20257(15) 0.0347(9) Uani 1 1 d . . . . .
H11A H 0.3562 0.4617 -0.2373 0.052 Uiso 1 1 calc R U . . .
H11B H 0.3120 0.3555 -0.2050 0.052 Uiso 1 1 calc R U . . .
H11C H 0.4686 0.3940 -0.1972 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1960(3) 0.5207(3) -0.15534(17) 0.0365(10) Uani 1 1 d . . . . .
H12A H 0.1836 0.5692 -0.1240 0.055 Uiso 1 1 calc R U . . .
H12B H 0.1424 0.4535 -0.1528 0.055 Uiso 1 1 calc R U . . .
H12C H 0.1649 0.5581 -0.1907 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6638(3) 0.4369(2) -0.08654(13) 0.0172(7) Uani 1 1 d . . . . .
H13 H 0.6901 0.4481 -0.1226 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7177(3) 0.3412(2) -0.05744(13) 0.0169(7) Uani 1 1 d . . . . .
C15 C 0.8040(3) 0.2742(3) -0.08489(13) 0.0194(7) Uani 1 1 d . . . . .
H15 H 0.8215 0.2945 -0.1213 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8644(3) 0.1803(3) -0.06126(13) 0.0198(7) Uani 1 1 d . . . . .
C17 C 0.8377(3) 0.1556(2) -0.00739(13) 0.0175(7) Uani 1 1 d . . . . .
H17 H 0.8782 0.0914 0.0100 0.021 Uiso 1 1 calc R U . . .
C18 C 0.7555(3) 0.2192(2) 0.02249(12) 0.0148(7) Uani 1 1 d . . . . .
C19 C 0.6899(3) 0.3147(2) -0.00280(13) 0.0158(7) Uani 1 1 d . . . . .
O1 O 0.6076(2) 0.37347(17) 0.02392(8) 0.0193(5) Uani 1 1 d . . . . .
C20 C 0.9506(4) 0.1070(3) -0.09287(14) 0.0315(9) Uani 1 1 d . . . . .
H20A H 0.8922 0.0713 -0.1237 0.047 Uiso 1 1 calc R U . . .
H20B H 0.9950 0.0510 -0.0675 0.047 Uiso 1 1 calc R U . . .
H20C H 1.0205 0.1511 -0.1079 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7293(3) 0.1818(2) 0.07823(13) 0.0162(7) Uani 1 1 d . . . . .
H21 H 0.6582 0.2149 0.0954 0.019 Uiso 1 1 calc R U . . .
N2 N 0.8010(3) 0.1053(2) 0.10368(10) 0.0174(6) Uani 1 1 d . . . . .
C22 C 0.7679(3) 0.0599(3) 0.15453(13) 0.0181(7) Uani 1 1 d . . . . .
C23 C 0.6844(3) -0.0342(2) 0.15121(14) 0.0208(8) Uani 1 1 d . . . . .
C24 C 0.6570(3) -0.0818(3) 0.20099(15) 0.0270(8) Uani 1 1 d . . . . .
H24 H 0.5984 -0.1439 0.1996 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7132(4) -0.0410(3) 0.25228(15) 0.0280(8) Uani 1 1 d . . . . .
H25 H 0.6924 -0.0742 0.2858 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7999(3) 0.0487(3) 0.25466(14) 0.0247(8) Uani 1 1 d . . . . .
H26 H 0.8396 0.0754 0.2901 0.030 Uiso 1 1 calc R U . . .
C27 C 0.8303(3) 0.1007(3) 0.20635(13) 0.0174(7) Uani 1 1 d . . . . .
C28 C 0.6259(4) -0.0816(3) 0.09491(15) 0.0282(8) Uani 1 1 d . . . . .
H28 H 0.6853 -0.0562 0.0669 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6259(4) -0.2069(3) 0.09396(16) 0.0372(10) Uani 1 1 d . . . . .
H29A H 0.7180 -0.2340 0.1074 0.056 Uiso 1 1 calc R U . . .
H29B H 0.5985 -0.2326 0.0556 0.056 Uiso 1 1 calc R U . . .
H29C H 0.5613 -0.2346 0.1182 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4823(4) -0.0375(3) 0.07656(17) 0.0449(11) Uani 1 1 d . . . . .
H30A H 0.4221 -0.0585 0.1040 0.067 Uiso 1 1 calc R U . . .
H30B H 0.4470 -0.0682 0.0399 0.067 Uiso 1 1 calc R U . . .
H30C H 0.4857 0.0427 0.0739 0.067 Uiso 1 1 calc R U . . .
C31 C 0.9327(3) 0.1945(3) 0.20843(13) 0.0208(7) Uani 1 1 d . . . . .
H31 H 0.8973 0.2486 0.1788 0.025 Uiso 1 1 calc R U . . .
C32 C 1.0685(3) 0.1501(3) 0.19393(15) 0.0329(9) Uani 1 1 d . . . . .
H32A H 1.1023 0.0928 0.2208 0.049 Uiso 1 1 calc R U . . .
H32B H 1.1354 0.2099 0.1956 0.049 Uiso 1 1 calc R U . . .
H32C H 1.0550 0.1192 0.1561 0.049 Uiso 1 1 calc R U . . .
C33 C 0.9558(4) 0.2553(3) 0.26399(14) 0.0294(9) Uani 1 1 d . . . . .
H33A H 0.8677 0.2797 0.2742 0.044 Uiso 1 1 calc R U . . .
H33B H 1.0145 0.3192 0.2605 0.044 Uiso 1 1 calc R U . . .
H33C H 1.0003 0.2062 0.2931 0.044 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 O1 1.917(2) . ?
Cu1 O1 1.917(2) 3_665 ?
Cu1 N1 1.971(2) . ?
Cu1 N1 1.971(2) 3_665 ?
N1 C13 1.293(4) . ?
N1 C1 1.451(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.519(4) . ?
C3 C4 1.376(5) . ?
C4 C5 1.388(4) . ?
C5 C6 1.391(4) . ?
C6 C10 1.508(4) . ?
C7 C8 1.526(5) . ?
C7 C9 1.535(5) . ?
C10 C12 1.526(4) . ?
C10 C11 1.533(4) . ?
C13 C14 1.427(4) . ?
C14 C15 1.406(4) . ?
C14 C19 1.417(4) . ?
C15 C16 1.378(4) . ?
C16 C17 1.392(4) . ?
C16 C20 1.507(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.429(4) . ?
C18 C21 1.474(4) . ?
C19 O1 1.313(3) . ?
C21 N2 1.277(4) . ?
N2 C22 1.422(4) . ?
C22 C23 1.408(4) . ?
C22 C27 1.409(4) . ?
C23 C24 1.391(4) . ?
C23 C28 1.518(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.384(5) . ?
C26 C27 1.393(4) . ?
C27 C31 1.521(4) . ?
C28 C30 1.524(5) . ?
C28 C29 1.527(5) . ?
C31 C33 1.522(4) . ?
C31 C32 1.527(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 . 3_665 ?
O1 Cu1 N1 91.73(9) . . ?
O1 Cu1 N1 88.27(9) 3_665 . ?
O1 Cu1 N1 88.27(9) . 3_665 ?
O1 Cu1 N1 91.73(9) 3_665 3_665 ?
N1 Cu1 N1 180.0 . 3_665 ?
C13 N1 C1 113.9(2) . . ?
C13 N1 Cu1 124.4(2) . . ?
C1 N1 Cu1 121.55(19) . . ?
C2 C1 C6 123.4(3) . . ?
C2 C1 N1 118.8(3) . . ?
C6 C1 N1 117.8(3) . . ?
C1 C2 C3 117.0(3) . . ?
C1 C2 C7 120.9(3) . . ?
C3 C2 C7 122.1(3) . . ?
C4 C3 C2 121.4(3) . . ?
C3 C4 C5 120.1(3) . . ?
C4 C5 C6 121.2(3) . . ?
C5 C6 C1 116.9(3) . . ?
C5 C6 C10 121.1(3) . . ?
C1 C6 C10 122.0(3) . . ?
C2 C7 C8 113.0(3) . . ?
C2 C7 C9 112.1(3) . . ?
C8 C7 C9 109.9(3) . . ?
C6 C10 C12 113.0(3) . . ?
C6 C10 C11 109.9(3) . . ?
C12 C10 C11 111.7(3) . . ?
N1 C13 C14 127.9(3) . . ?
C15 C14 C19 120.6(3) . . ?
C15 C14 C13 116.9(3) . . ?
C19 C14 C13 122.5(3) . . ?
C16 C15 C14 122.8(3) . . ?
C15 C16 C17 116.2(3) . . ?
C15 C16 C20 121.6(3) . . ?
C17 C16 C20 122.2(3) . . ?
C18 C17 C16 123.9(3) . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 C21 119.0(3) . . ?
C19 C18 C21 121.2(3) . . ?
O1 C19 C14 122.7(3) . . ?
O1 C19 C18 120.6(3) . . ?
C14 C19 C18 116.7(3) . . ?
C19 O1 Cu1 130.10(19) . . ?
N2 C21 C18 120.8(3) . . ?
C21 N2 C22 121.5(3) . . ?
C23 C22 C27 121.5(3) . . ?
C23 C22 N2 117.8(3) . . ?
C27 C22 N2 120.3(3) . . ?
C24 C23 C22 118.0(3) . . ?
C24 C23 C28 121.3(3) . . ?
C22 C23 C28 120.8(3) . . ?
C25 C24 C23 121.5(3) . . ?
C24 C25 C26 119.7(3) . . ?
C25 C26 C27 121.6(3) . . ?
C26 C27 C22 117.6(3) . . ?
C26 C27 C31 122.0(3) . . ?
C22 C27 C31 120.3(3) . . ?
C23 C28 C30 110.7(3) . . ?
C23 C28 C29 113.2(3) . . ?
C30 C28 C29 110.5(3) . . ?
C27 C31 C33 114.6(3) . . ?
C27 C31 C32 108.9(3) . . ?
C33 C31 C32 109.9(3) . . ?

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
C13 N1 C1 C2 -89.8(3) . . . . ?
Cu1 N1 C1 C2 93.0(3) . . . . ?
C13 N1 C1 C6 89.7(3) . . . . ?
Cu1 N1 C1 C6 -87.5(3) . . . . ?
C6 C1 C2 C3 -1.8(5) . . . . ?
N1 C1 C2 C3 177.7(3) . . . . ?
C6 C1 C2 C7 178.1(3) . . . . ?
N1 C1 C2 C7 -2.5(4) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C7 C2 C3 C4 -179.1(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 C10 179.1(3) . . . . ?
C2 C1 C6 C5 2.2(5) . . . . ?
N1 C1 C6 C5 -177.2(3) . . . . ?
C2 C1 C6 C10 -178.6(3) . . . . ?
N1 C1 C6 C10 2.0(4) . . . . ?
C1 C2 C7 C8 -146.6(3) . . . . ?
C3 C2 C7 C8 33.2(4) . . . . ?
C1 C2 C7 C9 88.5(4) . . . . ?
C3 C2 C7 C9 -91.7(4) . . . . ?
C5 C6 C10 C12 -52.3(4) . . . . ?
C1 C6 C10 C12 128.5(3) . . . . ?
C5 C6 C10 C11 73.2(4) . . . . ?
C1 C6 C10 C11 -106.0(3) . . . . ?
C1 N1 C13 C14 177.0(3) . . . . ?
Cu1 N1 C13 C14 -6.0(5) . . . . ?
N1 C13 C14 C15 -179.7(3) . . . . ?
N1 C13 C14 C19 -1.3(5) . . . . ?
C19 C14 C15 C16 0.7(5) . . . . ?
C13 C14 C15 C16 179.1(3) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C14 C15 C16 C20 176.8(3) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C20 C16 C17 C18 -178.0(3) . . . . ?
C16 C17 C18 C19 1.7(5) . . . . ?
C16 C17 C18 C21 177.0(3) . . . . ?
C15 C14 C19 O1 -178.4(3) . . . . ?
C13 C14 C19 O1 3.3(5) . . . . ?
C15 C14 C19 C18 1.1(4) . . . . ?
C13 C14 C19 C18 -177.2(3) . . . . ?
C17 C18 C19 O1 177.3(3) . . . . ?
C21 C18 C19 O1 2.1(4) . . . . ?
C17 C18 C19 C14 -2.2(4) . . . . ?
C21 C18 C19 C14 -177.5(3) . . . . ?
C14 C19 O1 Cu1 2.7(4) . . . . ?
C18 C19 O1 Cu1 -176.8(2) . . . . ?
C17 C18 C21 N2 13.9(4) . . . . ?
C19 C18 C21 N2 -170.8(3) . . . . ?
C18 C21 N2 C22 -173.0(3) . . . . ?
C21 N2 C22 C23 93.0(4) . . . . ?
C21 N2 C22 C27 -94.3(4) . . . . ?
C27 C22 C23 C24 4.4(5) . . . . ?
N2 C22 C23 C24 177.1(3) . . . . ?
C27 C22 C23 C28 -175.8(3) . . . . ?
N2 C22 C23 C28 -3.1(4) . . . . ?
C22 C23 C24 C25 -2.1(5) . . . . ?
C28 C23 C24 C25 178.1(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 1.3(5) . . . . ?
C25 C26 C27 C22 1.0(5) . . . . ?
C25 C26 C27 C31 -175.9(3) . . . . ?
C23 C22 C27 C26 -3.9(5) . . . . ?
N2 C22 C27 C26 -176.3(3) . . . . ?
C23 C22 C27 C31 173.1(3) . . . . ?
N2 C22 C27 C31 0.6(4) . . . . ?
C24 C23 C28 C30 85.4(4) . . . . ?
C22 C23 C28 C30 -94.4(4) . . . . ?
C24 C23 C28 C29 -39.3(4) . . . . ?
C22 C23 C28 C29 140.9(3) . . . . ?
C26 C27 C31 C33 -22.7(4) . . . . ?
C22 C27 C31 C33 160.5(3) . . . . ?
C26 C27 C31 C32 100.8(4) . . . . ?
C22 C27 C31 C32 -76.0(4) . . . . ?

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.071

_shelxl_version_number           2014/6

