# Electronic Supplementary Material (ESI) for ChemComm.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_prosp14mz020_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1038504'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        'Chain 3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H38 Cu2 N3 O11'
_chemical_formula_weight         1055.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   16.1748(7)
_cell_length_b                   17.1245(8)
_cell_length_c                   17.3765(8)
_cell_angle_alpha                61.699(2)
_cell_angle_beta                 79.187(2)
_cell_angle_gamma                79.168(2)
_cell_volume                     4135.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.9080
_cell_measurement_theta_max      66.4225

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.848
_exptl_crystal_F_000             1082
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.961
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4869
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'Apex2 v2014.1-0 (Bruker, 2014)'

_exptl_special_details           
;
Large sections of this structure are composed of ill defined solvent 
molecules. Attempts were made to at least partially refine the content of 
these regions, but the results were not completely satisfactory (see cif file 
VB-02-062-PartialSqueeze_prosp14mz020_0m_sq.cif for details). Instead, all 
solvent molecules were corrected for using the Squeeze algorithm of Platon. 
Squeeze corrected for 636 electrons in 2043 cubic Angstrom, or 15.9 molecules 
of DMF in 49.4% of the unit cell volume (the attempt to refine the DMF molecules 
yielded 11.38 DMF molecules). See the Squeeze report appended to this 
cif file for details. 
Disorder was also observed within the cluster molecule itself. The bipyridine 
molecule is disordered across a crystallographic inversion center in a 1:1 ratio. 
The disorder also extends to the neighboring atoms, and Cu was included in the 
disorder model. Atoms pseudo-related by the inversion center were constrained 
to have identical ADPs. All bipyridine atoms and the disordered copper atoms 
were also subjected to a rigid bond restraint and to be approximately isotropic. 
Bipyridine rings were restrained to be coplanar with the copper ion they are 
bonded to. The atoms of a methanol molecule coordinated to Cu2 showed extremely 
elongated ADPs and the C and O atoms were restraint and to be approximately 
isotropic.
One phenylene ring and adjacent atoms showed extreme thermal libration and 
were modeled as disordered over two moieties. The two sections were restrained 
to have similar geometries, equivalent atoms were constrained to have identical 
ADPs. The disordered phenylene rings and disordered adjacent atoms were restrained 
to be flat, were also subjected to a rigid bond restraint and to be approximately 
isotropic.
Reflections -1 1 1 and 1 0 0 were affected by the beam stop and were omitted 
from the refinement

;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59479
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.907
_diffrn_reflns_theta_max         66.940
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             14174
_reflns_number_gt                9805
_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.
;

_computing_data_collection       'Apex2 v2014.1-0 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1790P)²+21.2156P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14174
_refine_ls_number_parameters     682
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1081
_refine_ls_wR_factor_ref         0.3227
_refine_ls_wR_factor_gt          0.2833
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_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
C1 C 0.6664(3) 0.6498(4) 0.2001(3) 0.0213(11) Uani 1 1 d . . . . .
C2 C 0.6288(4) 0.7443(4) 0.1794(4) 0.0245(12) Uani 1 1 d . . . . .
C3 C 0.6718(5) 0.7994(4) 0.1933(4) 0.0393(16) Uani 1 1 d . . . . .
H3 H 0.7251 0.7775 0.2158 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6364(5) 0.8860(5) 0.1741(5) 0.0446(18) Uani 1 1 d . . . . .
H4 H 0.6668 0.9240 0.1815 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5576(5) 0.9178(5) 0.1445(5) 0.0421(17) Uani 1 1 d . . . . .
H5 H 0.5328 0.9765 0.1336 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5149(4) 0.8633(4) 0.1307(4) 0.0312(13) Uani 1 1 d . . . . .
C7 C 0.5505(4) 0.7770(4) 0.1476(4) 0.0273(13) Uani 1 1 d . . . . .
H7 H 0.5211 0.7403 0.1374 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4320(4) 0.8944(4) 0.0993(4) 0.0366(15) Uani 1 1 d . . . . .
C9 C 0.3634(4) 0.9180(4) 0.0739(4) 0.0360(15) Uani 1 1 d . . . . .
C10 C 0.2840(4) 0.9425(4) 0.0396(5) 0.0351(15) Uani 1 1 d . . . . .
C11 C 0.2136(5) 0.9815(6) 0.0766(6) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.2188 0.9901 0.1256 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1376(5) 1.0070(7) 0.0419(7) 0.068(3) Uani 1 1 d . . . . .
C13 C 0.1283(5) 0.9906(6) -0.0276(7) 0.060(2) Uani 1 1 d . . . . .
H13 H 0.0755 1.0077 -0.0508 0.072 Uiso 1 1 calc R U . . .
C14 C 0.1963(4) 0.9493(5) -0.0628(5) 0.0416(17) Uani 1 1 d . . . . .
C15 C 0.2745(4) 0.9237(4) -0.0278(5) 0.0329(14) Uani 1 1 d . . . . .
C16 C 0.0712(7) 1.0599(10) 0.1457(9) 0.107(5) Uani 1 1 d . . . . .
H16A H 0.1172 1.0966 0.1298 0.161 Uiso 1 1 calc R U . . .
H16B H 0.0830 1.0029 0.1975 0.161 Uiso 1 1 calc R U . . .
H16C H 0.0177 1.0914 0.1589 0.161 Uiso 1 1 calc R U . . .
C17 C 0.1845(4) 0.9287(5) -0.1310(5) 0.0427(18) Uani 1 1 d . . . . .
C18 C 0.1745(4) 0.9092(5) -0.1860(7) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.1613(4) 0.8793(5) -0.2465(6) 0.0444(18) Uani 1 1 d . . . . .
C20 C 0.1112(5) 0.9315(5) -0.3139(6) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.0857 0.9892 -0.3220 0.066 Uiso 1 1 calc R U . . .
C21 C 0.0985(6) 0.8983(6) -0.3696(6) 0.058(2) Uani 1 1 d . . . . .
H21 H 0.0652 0.9343 -0.4168 0.070 Uiso 1 1 calc R U . . .
C22 C 0.1334(4) 0.8146(5) -0.3570(5) 0.0414(16) Uani 1 1 d . . . . .
H22 H 0.1232 0.7920 -0.3944 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1829(3) 0.7633(4) -0.2904(4) 0.0258(12) Uani 1 1 d . . . . .
C24 C 0.1982(4) 0.7945(5) -0.2350(5) 0.0386(16) Uani 1 1 d . . . . .
H24 H 0.2333 0.7587 -0.1895 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2189(3) 0.6695(4) -0.2735(4) 0.0230(12) Uani 1 1 d . . . . .
C26 C 0.6153(3) 0.4380(4) 0.3712(4) 0.0240(12) Uani 1 1 d . . . . .
C27 C 0.5485(4) 0.4067(4) 0.4484(4) 0.0270(13) Uani 1 1 d . . . . .
C28 C 0.5595(4) 0.4004(5) 0.5294(4) 0.0394(16) Uani 1 1 d . . . . .
H28 H 0.6103 0.4154 0.5363 0.047 Uiso 1 1 calc R U . . .
C29 C 0.4960(5) 0.3721(5) 0.5994(4) 0.0473(19) Uani 1 1 d . . . . .
H29 H 0.5029 0.3690 0.6539 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4234(5) 0.3487(5) 0.5900(5) 0.0459(18) Uani 1 1 d . . . . .
H30 H 0.3808 0.3282 0.6386 0.055 Uiso 1 1 calc R U . . .
C31 C 0.4113(4) 0.3546(5) 0.5093(4) 0.0324(14) Uani 1 1 d . . . . .
C32 C 0.4742(4) 0.3859(4) 0.4382(4) 0.0303(13) Uani 1 1 d . . . . .
H32 H 0.4657 0.3928 0.3826 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3364(4) 0.3284(5) 0.4986(5) 0.0391(16) Uani 1 1 d . . . . .
C34 C 0.2760(4) 0.3046(5) 0.4894(5) 0.0389(16) Uani 1 1 d . . . . .
C35 C 0.2044(4) 0.2790(4) 0.4743(4) 0.0303(14) Uani 1 1 d . . . . .
C36 C 0.1483(4) 0.2264(4) 0.5464(5) 0.0353(15) Uani 1 1 d . . . . .
H36 H 0.1590 0.2076 0.6049 0.042 Uiso 1 1 calc R U . . .
C37 C 0.0781(4) 0.2027(4) 0.5315(5) 0.0399(17) Uani 1 1 d . . . . .
C38 C 0.0628(4) 0.2271(4) 0.4473(4) 0.0347(15) Uani 1 1 d . . . . .
H38 H 0.0155 0.2081 0.4381 0.042 Uiso 1 1 calc R U . . .
C39 C 0.1166(4) 0.2796(4) 0.3752(4) 0.0340(14) Uani 1 1 d D U . . .
C40 C 0.1891(4) 0.3058(4) 0.3882(4) 0.0327(14) Uani 1 1 d . . . . .
C41 C -0.0505(7) 0.1386(10) 0.5900(7) 0.134(7) Uani 1 1 d . . . . .
H41A H -0.0876 0.1951 0.5673 0.200 Uiso 1 1 calc R U . . .
H41B H -0.0785 0.0952 0.6450 0.200 Uiso 1 1 calc R U . . .
H41C H -0.0387 0.1155 0.5467 0.200 Uiso 1 1 calc R U . . .
C42_a C 0.100(3) 0.2978(17) 0.2886(15) 0.0360(19) Uani 0.361(16) 1 d D U P A 1
C43_a C 0.086(2) 0.3120(19) 0.2180(12) 0.037(3) Uani 0.361(16) 1 d D U P A 1
C44_a C 0.0683(13) 0.3369(17) 0.1307(11) 0.035(3) Uani 0.361(16) 1 d D U P A 1
C45_a C -0.0070(13) 0.3153(19) 0.1201(13) 0.049(3) Uani 0.361(16) 1 d D U P A 1
H45_a H -0.0433 0.2816 0.1706 0.059 Uiso 0.361(16) 1 calc R U P A 1
C46_a C -0.0290(13) 0.342(2) 0.0380(13) 0.055(3) Uani 0.361(16) 1 d D U P A 1
H46_a H -0.0831 0.3334 0.0315 0.066 Uiso 0.361(16) 1 calc R U P A 1
C47_a C 0.0289(13) 0.3825(18) -0.0363(13) 0.044(3) Uani 0.361(16) 1 d D U P A 1
H47_a H 0.0160 0.3972 -0.0931 0.053 Uiso 0.361(16) 1 calc R U P A 1
C48_a C 0.1050(13) 0.4010(19) -0.0266(11) 0.031(3) Uani 0.361(16) 1 d D U P A 1
C49_a C 0.1230(15) 0.3774(19) 0.0569(13) 0.028(3) Uani 0.361(16) 1 d D U P A 1
H49_a H 0.1756 0.3897 0.0632 0.034 Uiso 0.361(16) 1 calc R U P A 1
C42B_b C 0.0976(16) 0.3131(9) 0.2860(9) 0.0360(19) Uani 0.639(16) 1 d D . P A 2
C43B_b C 0.0815(11) 0.3398(9) 0.2132(7) 0.037(3) Uani 0.639(16) 1 d D . P A 2
C44B_b C 0.0621(7) 0.3680(9) 0.1260(7) 0.035(3) Uani 0.639(16) 1 d D . P A 2
C45B_b C -0.0185(8) 0.3565(11) 0.1166(8) 0.049(3) Uani 0.639(16) 1 d D . P A 2
H45B_b H -0.0570 0.3278 0.1671 0.059 Uiso 0.639(16) 1 calc R U P A 2
C46B_b C -0.0414(8) 0.3867(12) 0.0345(8) 0.055(3) Uani 0.639(16) 1 d D . P A 2
H46B_b H -0.0978 0.3850 0.0276 0.066 Uiso 0.639(16) 1 calc R U P A 2
C47B_b C 0.0190(7) 0.4205(10) -0.0402(8) 0.044(3) Uani 0.639(16) 1 d D . P A 2
H47B_b H 0.0046 0.4383 -0.0972 0.053 Uiso 0.639(16) 1 calc R U P A 2
C48B_b C 0.0982(7) 0.4270(9) -0.0291(7) 0.031(3) Uani 0.639(16) 1 d D . P A 2
C49B_b C 0.1194(8) 0.4025(9) 0.0530(7) 0.028(3) Uani 0.639(16) 1 d D . P A 2
H49B_b H 0.1743 0.4097 0.0591 0.034 Uiso 0.639(16) 1 calc R U P A 2
C50 C 0.1641(4) 0.4563(4) -0.1083(4) 0.0308(13) Uani 1 1 d D U . . .
C51 C 0.4959(7) 0.4805(11) 0.1520(8) 0.129(6) Uani 1 1 d . U . . .
H51A H 0.4678 0.4511 0.1292 0.193 Uiso 1 1 calc R U . . .
H51B H 0.4668 0.5407 0.1371 0.193 Uiso 1 1 calc R U . . .
H51C H 0.4939 0.4458 0.2161 0.193 Uiso 1 1 calc R U . . .
Cu2 Cu 0.7770(3) 0.5009(2) 0.2819(3) 0.0134(4) Uani 0.5 1 d . U P B -1
N3 N 0.8631(3) 0.4965(3) 0.3649(2) 0.0190(9) Uani 0.5 1 d G U P B -1
C52 C 0.8452(3) 0.5610(4) 0.3946(4) 0.0185(15) Uani 0.5 1 d G U P B -1
H52 H 0.7970 0.6041 0.3781 0.022 Uiso 0.5 1 calc R U P B -1
C53 C 0.8980(4) 0.5623(4) 0.4485(4) 0.0192(16) Uani 0.5 1 d G U P B -1
H53 H 0.8858 0.6064 0.4688 0.023 Uiso 0.5 1 calc R U P B -1
C54 C 0.9685(4) 0.4992(4) 0.4727(3) 0.0227(11) Uani 0.5 1 d G U P B -1
C55 C 0.9863(4) 0.4347(4) 0.4431(4) 0.0146(15) Uani 0.5 1 d G U P B -1
H55 H 1.0345 0.3916 0.4596 0.018 Uiso 0.5 1 calc R U P B -1
C56 C 0.9336(4) 0.4334(3) 0.3892(4) 0.0164(14) Uani 0.5 1 d G U P B -1
H56 H 0.9458 0.3893 0.3689 0.020 Uiso 0.5 1 calc R U P B -1
Cu2B Cu 1.2228(3) 0.5193(2) 0.7053(3) 0.0134(4) Uani 0.5 1 d . U P B -1
N3B N 1.1407(4) 0.5124(2) 0.6268(3) 0.0190(9) Uani 0.5 1 d G U P B -1
C52B C 1.1705(3) 0.4771(4) 0.5680(4) 0.0185(15) Uani 0.5 1 d G U P B -1
H52B H 1.2287 0.4553 0.5622 0.022 Uiso 0.5 1 calc R U P B -1
C53B C 1.1151(4) 0.4735(4) 0.5177(4) 0.0192(16) Uani 0.5 1 d G U P B -1
H53B H 1.1355 0.4494 0.4775 0.023 Uiso 0.5 1 calc R U P B -1
C54B C 1.0300(4) 0.5053(4) 0.5262(4) 0.0227(11) Uani 0.5 1 d G U P B -1
C55B C 1.0002(3) 0.5406(4) 0.5850(4) 0.0146(15) Uani 0.5 1 d G U P B -1
H55B H 0.9421 0.5623 0.5908 0.018 Uiso 0.5 1 calc R U P B -1
C56B C 1.0556(4) 0.5441(4) 0.6353(3) 0.0164(14) Uani 0.5 1 d G U P B -1
H56B H 1.0352 0.5683 0.6754 0.020 Uiso 0.5 1 calc R U P B -1
N1 N 0.3407(3) 0.8810(4) -0.0611(5) 0.0468(16) Uani 1 1 d . . . . .
H1A H 0.3897 0.8652 -0.0398 0.056 Uiso 1 1 calc R U . . .
H1B H 0.3340 0.8694 -0.1036 0.056 Uiso 1 1 calc R U . . .
N2 N 0.2421(4) 0.3571(5) 0.3176(4) 0.0590(19) Uani 1 1 d . . . . .
H2A H 0.2865 0.3736 0.3261 0.071 Uiso 1 1 calc R U . . .
H2B H 0.2318 0.3734 0.2638 0.071 Uiso 1 1 calc R U . . .
O1 O 0.7295(2) 0.6183(3) 0.2419(3) 0.0294(9) Uani 1 1 d . . . . .
O2 O 0.6288(2) 0.6092(3) 0.1745(3) 0.0296(9) Uani 1 1 d . . . . .
O3 O 0.0648(4) 1.0435(7) 0.0745(6) 0.105(3) Uani 1 1 d . . . . .
O4 O 0.2702(2) 0.6293(3) -0.2163(3) 0.0292(9) Uani 1 1 d . . . . .
O5 O 0.1951(3) 0.6365(3) -0.3162(3) 0.0340(10) Uani 1 1 d . . . . .
O6 O 0.6817(3) 0.4600(3) 0.3812(3) 0.0298(9) Uani 1 1 d . . . . .
O7 O 0.6008(2) 0.4401(3) 0.3013(3) 0.0272(9) Uani 1 1 d . . . . .
O8 O 0.0258(3) 0.1529(4) 0.6060(3) 0.0592(17) Uani 1 1 d . . . . .
O9 O 0.2365(3) 0.4623(3) -0.0950(3) 0.0313(10) Uani 1 1 d . . . . .
O10 O 0.1419(3) 0.4781(3) -0.1831(3) 0.0354(10) Uani 1 1 d . . . . .
O11 O 0.5862(4) 0.4866(4) 0.1119(5) 0.079(2) Uani 1 1 d . U . . .
H11A H 0.6008 0.4520 0.0888 0.118 Uiso 1 1 d R U . . .
Cu1 Cu 0.67314(5) 0.48942(5) 0.18908(5) 0.0203(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.249(7) . ?
C1 O2 1.266(6) . ?
C1 C2 1.511(8) . ?
C2 C7 1.386(8) . ?
C2 C3 1.399(8) . ?
C3 C4 1.387(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(9) . ?
C6 C8 1.453(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.197(9) . ?
C9 C10 1.424(9) . ?
C10 C15 1.394(9) . ?
C10 C11 1.417(10) . ?
C11 C12 1.375(11) . ?
C11 H11 0.9500 . ?
C12 O3 1.381(10) . ?
C12 C13 1.402(12) . ?
C13 C14 1.397(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(9) . ?
C14 C17 1.439(10) . ?
C15 N1 1.375(8) . ?
C16 O3 1.417(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.196(11) . ?
C18 C19 1.432(10) . ?
C19 C20 1.385(11) . ?
C19 C24 1.396(9) . ?
C20 C21 1.394(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(9) . ?
C23 C25 1.507(8) . ?
C24 H24 0.9500 . ?
C25 O4 1.263(7) . ?
C25 O5 1.267(6) . ?
C26 O7 1.263(7) . ?
C26 O6 1.269(7) . ?
C26 C27 1.498(8) . ?
C27 C32 1.381(8) . ?
C27 C28 1.402(8) . ?
C28 C29 1.389(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(8) . ?
C31 C33 1.440(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.189(9) . ?
C34 C35 1.421(9) . ?
C35 C40 1.398(9) . ?
C35 C36 1.420(8) . ?
C36 C37 1.381(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(10) . ?
C37 O8 1.391(8) . ?
C38 C39 1.398(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.421(9) . ?
C39 C42B_b 1.448(11) . ?
C39 C42_a 1.449(15) . ?
C40 N2 1.371(8) . ?
C41 O8 1.402(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42_a C43_a 1.190(15) . ?
C43_a C44_a 1.441(15) . ?
C44_a C49_a 1.368(15) . ?
C44_a C45_a 1.404(17) . ?
C45_a C46_a 1.371(18) . ?
C45_a H45_a 0.9500 . ?
C46_a C47_a 1.402(17) . ?
C46_a H46_a 0.9500 . ?
C47_a C48_a 1.384(16) . ?
C47_a H47_a 0.9500 . ?
C48_a C49_a 1.383(15) . ?
C48_a C50 1.543(14) . ?
C49_a H49_a 0.9500 . ?
C42B_b C43B_b 1.186(12) . ?
C43B_b C44B_b 1.433(12) . ?
C44B_b C49B_b 1.367(11) . ?
C44B_b C45B_b 1.405(13) . ?
C45B_b C46B_b 1.365(14) . ?
C45B_b H45B_b 0.9500 . ?
C46B_b C47B_b 1.414(13) . ?
C46B_b H46B_b 0.9500 . ?
C47B_b C48B_b 1.362(12) . ?
C47B_b H47B_b 0.9500 . ?
C48B_b C49B_b 1.377(11) . ?
C48B_b C50 1.509(10) . ?
C49B_b H49B_b 0.9500 . ?
C50 O9 1.266(7) . ?
C50 O10 1.275(7) . ?
C51 O11 1.496(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
Cu2 O1 1.847(5) . ?
Cu2 O6 2.026(6) . ?
Cu2 N3 2.153(7) . ?
Cu2 Cu1 2.628(5) . ?
N3 C52 1.3900 . ?
N3 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 C54B 1.531(4) . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
Cu2B N3B 2.128(7) . ?
N3B C52B 1.3900 . ?
N3B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
O2 Cu1 1.952(4) . ?
O4 Cu1 1.937(4) 2_665 ?
O7 Cu1 1.959(4) . ?
O9 Cu1 1.942(4) 2_665 ?
O11 Cu1 2.139(5) . ?
O11 H11A 0.8400 . ?
Cu1 O4 1.937(4) 2_665 ?
Cu1 O9 1.942(4) 2_665 ?

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 C1 O2 126.3(5) . . ?
O1 C1 C2 118.0(5) . . ?
O2 C1 C2 115.7(5) . . ?
C7 C2 C3 119.2(6) . . ?
C7 C2 C1 120.3(5) . . ?
C3 C2 C1 120.4(5) . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 120.4(6) . . ?
C5 C6 C8 121.0(6) . . ?
C7 C6 C8 118.6(6) . . ?
C2 C7 C6 120.3(5) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C6 178.5(7) . . ?
C8 C9 C10 175.5(7) . . ?
C15 C10 C11 119.8(6) . . ?
C15 C10 C9 119.8(6) . . ?
C11 C10 C9 120.4(7) . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 O3 124.6(9) . . ?
C11 C12 C13 120.2(7) . . ?
O3 C12 C13 115.0(7) . . ?
C14 C13 C12 120.3(7) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 C17 119.6(6) . . ?
C15 C14 C17 120.6(6) . . ?
N1 C15 C10 120.7(6) . . ?
N1 C15 C14 119.5(6) . . ?
C10 C15 C14 119.8(6) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C14 178.2(9) . . ?
C17 C18 C19 175.7(10) . . ?
C20 C19 C24 119.9(7) . . ?
C20 C19 C18 121.4(7) . . ?
C24 C19 C18 118.6(7) . . ?
C19 C20 C21 119.2(7) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 120.5(7) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.0(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 121.0(6) . . ?
C22 C23 C25 120.5(5) . . ?
C24 C23 C25 118.4(5) . . ?
C23 C24 C19 119.3(6) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
O4 C25 O5 125.1(5) . . ?
O4 C25 C23 116.7(5) . . ?
O5 C25 C23 118.2(5) . . ?
O7 C26 O6 125.2(5) . . ?
O7 C26 C27 117.1(5) . . ?
O6 C26 C27 117.7(5) . . ?
C32 C27 C28 119.8(6) . . ?
C32 C27 C26 118.9(5) . . ?
C28 C27 C26 121.3(5) . . ?
C29 C28 C27 119.9(6) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.7(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 118.9(6) . . ?
C32 C31 C33 119.4(6) . . ?
C30 C31 C33 121.7(6) . . ?
C27 C32 C31 120.4(6) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C31 178.0(7) . . ?
C33 C34 C35 177.4(8) . . ?
C40 C35 C36 120.0(6) . . ?
C40 C35 C34 120.0(6) . . ?
C36 C35 C34 120.1(6) . . ?
C37 C36 C35 119.9(6) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.9(6) . . ?
C38 C37 O8 123.2(6) . . ?
C36 C37 O8 115.9(6) . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.4(6) . . ?
C38 C39 C42B_b 121.2(12) . . ?
C40 C39 C42B_b 118.3(12) . . ?
C38 C39 C42_a 117(2) . . ?
C40 C39 C42_a 122(2) . . ?
N2 C40 C35 120.9(6) . . ?
N2 C40 C39 120.5(6) . . ?
C35 C40 C39 118.6(6) . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43_a C42_a C39 179(4) . . ?
C42_a C43_a C44_a 175(2) . . ?
C49_a C44_a C45_a 117.7(14) . . ?
C49_a C44_a C43_a 123.1(17) . . ?
C45_a C44_a C43_a 119.2(16) . . ?
C46_a C45_a C44_a 121.1(15) . . ?
C46_a C45_a H45_a 119.5 . . ?
C44_a C45_a H45_a 119.5 . . ?
C45_a C46_a C47_a 119.5(16) . . ?
C45_a C46_a H46_a 120.2 . . ?
C47_a C46_a H46_a 120.2 . . ?
C48_a C47_a C46_a 119.8(16) . . ?
C48_a C47_a H47_a 120.1 . . ?
C46_a C47_a H47_a 120.1 . . ?
C49_a C48_a C47_a 119.0(14) . . ?
C49_a C48_a C50 120.3(15) . . ?
C47_a C48_a C50 120.3(15) . . ?
C44_a C49_a C48_a 122.6(15) . . ?
C44_a C49_a H49_a 118.7 . . ?
C48_a C49_a H49_a 118.7 . . ?
C43B_b C42B_b C39 179(2) . . ?
C42B_b C43B_b C44B_b 177.4(11) . . ?
C49B_b C44B_b C45B_b 119.3(9) . . ?
C49B_b C44B_b C43B_b 122.8(10) . . ?
C45B_b C44B_b C43B_b 117.8(10) . . ?
C46B_b C45B_b C44B_b 119.9(10) . . ?
C46B_b C45B_b H45B_b 120.1 . . ?
C44B_b C45B_b H45B_b 120.1 . . ?
C45B_b C46B_b C47B_b 119.9(10) . . ?
C45B_b C46B_b H46B_b 120.0 . . ?
C47B_b C46B_b H46B_b 120.0 . . ?
C48B_b C47B_b C46B_b 119.0(10) . . ?
C48B_b C47B_b H47B_b 120.5 . . ?
C46B_b C47B_b H47B_b 120.5 . . ?
C47B_b C48B_b C49B_b 121.0(9) . . ?
C47B_b C48B_b C50 118.5(9) . . ?
C49B_b C48B_b C50 120.3(9) . . ?
C44B_b C49B_b C48B_b 120.5(10) . . ?
C44B_b C49B_b H49B_b 119.7 . . ?
C48B_b C49B_b H49B_b 119.7 . . ?
O9 C50 O10 125.2(6) . . ?
O9 C50 C48B_b 116.3(7) . . ?
O10 C50 C48B_b 118.3(7) . . ?
O9 C50 C48_a 116.8(10) . . ?
O10 C50 C48_a 116.7(10) . . ?
O11 C51 H51A 109.5 . . ?
O11 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O11 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 Cu2 O6 91.2(3) . . ?
O1 Cu2 N3 99.8(3) . . ?
O6 Cu2 N3 93.6(2) . . ?
O1 Cu2 Cu1 85.4(2) . . ?
O6 Cu2 Cu1 84.39(19) . . ?
N3 Cu2 Cu1 174.46(19) . . ?
C52 N3 C56 120.0 . . ?
C52 N3 Cu2 116.7(3) . . ?
C56 N3 Cu2 123.3(3) . . ?
C53 C52 N3 120.0 . . ?
C53 C52 H52 120.0 . . ?
N3 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 C54B 120.1(4) . . ?
C53 C54 C54B 119.7(4) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 N3 120.0 . . ?
C55 C56 H56 120.0 . . ?
N3 C56 H56 120.0 . . ?
C52B N3B C56B 120.0 . . ?
C52B N3B Cu2B 121.5(3) . . ?
C56B N3B Cu2B 118.5(3) . . ?
N3B C52B C53B 120.0 . . ?
N3B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B C54 119.9(4) . . ?
C53B C54B C54 120.1(4) . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B N3B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
N3B C56B H56B 120.0 . . ?
C15 N1 H1A 120.0 . . ?
C15 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C40 N2 H2A 120.0 . . ?
C40 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1 O1 Cu2 123.6(4) . . ?
C1 O2 Cu1 121.1(4) . . ?
C12 O3 C16 116.9(8) . . ?
C25 O4 Cu1 122.8(4) . 2_665 ?
C26 O6 Cu2 121.0(4) . . ?
C26 O7 Cu1 124.3(4) . . ?
C37 O8 C41 115.4(6) . . ?
C50 O9 Cu1 123.1(4) . 2_665 ?
C51 O11 Cu1 115.9(6) . . ?
C51 O11 H11A 110.5 . . ?
Cu1 O11 H11A 117.2 . . ?
O4 Cu1 O9 88.79(18) 2_665 2_665 ?
O4 Cu1 O2 170.23(16) 2_665 . ?
O9 Cu1 O2 90.36(18) 2_665 . ?
O4 Cu1 O7 89.52(18) 2_665 . ?
O9 Cu1 O7 166.46(16) 2_665 . ?
O2 Cu1 O7 89.03(18) . . ?
O4 Cu1 O11 95.1(2) 2_665 . ?
O9 Cu1 O11 97.7(2) 2_665 . ?
O2 Cu1 O11 94.6(2) . . ?
O7 Cu1 O11 95.8(2) . . ?
O4 Cu1 Cu2 87.64(13) 2_665 . ?
O9 Cu1 Cu2 82.09(14) 2_665 . ?
O2 Cu1 Cu2 82.61(14) . . ?
O7 Cu1 Cu2 84.42(14) . . ?
O11 Cu1 Cu2 177.2(2) . . ?

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
O1 C1 C2 C7 -168.2(5) . . . . ?
O2 C1 C2 C7 10.2(8) . . . . ?
O1 C1 C2 C3 10.7(8) . . . . ?
O2 C1 C2 C3 -170.9(5) . . . . ?
C7 C2 C3 C4 -0.9(10) . . . . ?
C1 C2 C3 C4 -179.9(6) . . . . ?
C2 C3 C4 C5 2.4(11) . . . . ?
C3 C4 C5 C6 -2.3(11) . . . . ?
C4 C5 C6 C7 0.8(10) . . . . ?
C4 C5 C6 C8 -179.8(7) . . . . ?
C3 C2 C7 C6 -0.6(9) . . . . ?
C1 C2 C7 C6 178.3(5) . . . . ?
C5 C6 C7 C2 0.7(9) . . . . ?
C8 C6 C7 C2 -178.7(6) . . . . ?
C15 C10 C11 C12 -4.9(12) . . . . ?
C9 C10 C11 C12 178.4(8) . . . . ?
C10 C11 C12 O3 178.3(10) . . . . ?
C10 C11 C12 C13 3.1(15) . . . . ?
C11 C12 C13 C14 -0.8(16) . . . . ?
O3 C12 C13 C14 -176.5(9) . . . . ?
C12 C13 C14 C15 0.3(13) . . . . ?
C12 C13 C14 C17 176.8(9) . . . . ?
C11 C10 C15 N1 -176.1(7) . . . . ?
C9 C10 C15 N1 0.6(10) . . . . ?
C11 C10 C15 C14 4.3(10) . . . . ?
C9 C10 C15 C14 -178.9(6) . . . . ?
C13 C14 C15 N1 178.3(7) . . . . ?
C17 C14 C15 N1 1.9(11) . . . . ?
C13 C14 C15 C10 -2.1(11) . . . . ?
C17 C14 C15 C10 -178.5(6) . . . . ?
C24 C19 C20 C21 -0.2(13) . . . . ?
C18 C19 C20 C21 -178.2(8) . . . . ?
C19 C20 C21 C22 1.5(13) . . . . ?
C20 C21 C22 C23 -1.5(13) . . . . ?
C21 C22 C23 C24 0.3(11) . . . . ?
C21 C22 C23 C25 177.6(7) . . . . ?
C22 C23 C24 C19 0.9(10) . . . . ?
C25 C23 C24 C19 -176.4(6) . . . . ?
C20 C19 C24 C23 -1.0(11) . . . . ?
C18 C19 C24 C23 177.1(7) . . . . ?
C22 C23 C25 O4 173.7(6) . . . . ?
C24 C23 C25 O4 -8.9(8) . . . . ?
C22 C23 C25 O5 -7.2(9) . . . . ?
C24 C23 C25 O5 170.1(6) . . . . ?
O7 C26 C27 C32 -2.8(8) . . . . ?
O6 C26 C27 C32 177.4(6) . . . . ?
O7 C26 C27 C28 178.7(6) . . . . ?
O6 C26 C27 C28 -1.1(9) . . . . ?
C32 C27 C28 C29 0.8(11) . . . . ?
C26 C27 C28 C29 179.3(6) . . . . ?
C27 C28 C29 C30 1.3(12) . . . . ?
C28 C29 C30 C31 -1.3(13) . . . . ?
C29 C30 C31 C32 -0.8(11) . . . . ?
C29 C30 C31 C33 178.5(7) . . . . ?
C28 C27 C32 C31 -2.9(10) . . . . ?
C26 C27 C32 C31 178.6(6) . . . . ?
C30 C31 C32 C27 2.9(10) . . . . ?
C33 C31 C32 C27 -176.4(6) . . . . ?
C40 C35 C36 C37 -0.8(9) . . . . ?
C34 C35 C36 C37 179.1(6) . . . . ?
C35 C36 C37 C38 1.9(10) . . . . ?
C35 C36 C37 O8 -178.6(6) . . . . ?
C36 C37 C38 C39 -2.6(10) . . . . ?
O8 C37 C38 C39 178.0(6) . . . . ?
C37 C38 C39 C40 2.0(10) . . . . ?
C37 C38 C39 C42B_b -174.1(8) . . . . ?
C37 C38 C39 C42_a 175.9(10) . . . . ?
C36 C35 C40 N2 179.5(6) . . . . ?
C34 C35 C40 N2 -0.4(10) . . . . ?
C36 C35 C40 C39 0.3(9) . . . . ?
C34 C35 C40 C39 -179.6(6) . . . . ?
C38 C39 C40 N2 179.8(6) . . . . ?
C42B_b C39 C40 N2 -3.9(10) . . . . ?
C42_a C39 C40 N2 6.3(12) . . . . ?
C38 C39 C40 C35 -0.9(9) . . . . ?
C42B_b C39 C40 C35 175.3(7) . . . . ?
C42_a C39 C40 C35 -174.4(10) . . . . ?
C49_a C44_a C45_a C46_a -7(4) . . . . ?
C43_a C44_a C45_a C46_a 176(3) . . . . ?
C44_a C45_a C46_a C47_a 8(4) . . . . ?
C45_a C46_a C47_a C48_a -5(4) . . . . ?
C46_a C47_a C48_a C49_a 1(4) . . . . ?
C46_a C47_a C48_a C50 -172(2) . . . . ?
C45_a C44_a C49_a C48_a 3(4) . . . . ?
C43_a C44_a C49_a C48_a -180(3) . . . . ?
C47_a C48_a C49_a C44_a -1(4) . . . . ?
C50 C48_a C49_a C44_a 173(2) . . . . ?
C49B_b C44B_b C45B_b C46B_b -5.6(19) . . . . ?
C43B_b C44B_b C45B_b C46B_b 176.5(12) . . . . ?
C44B_b C45B_b C46B_b C47B_b 7(2) . . . . ?
C45B_b C46B_b C47B_b C48B_b -4(2) . . . . ?
C46B_b C47B_b C48B_b C49B_b -1.0(19) . . . . ?
C46B_b C47B_b C48B_b C50 175.3(11) . . . . ?
C45B_b C44B_b C49B_b C48B_b 0.9(18) . . . . ?
C43B_b C44B_b C49B_b C48B_b 178.7(11) . . . . ?
C47B_b C48B_b C49B_b C44B_b 2.4(19) . . . . ?
C50 C48B_b C49B_b C44B_b -173.9(10) . . . . ?
C47B_b C48B_b C50 O9 179.3(9) . . . . ?
C49B_b C48B_b C50 O9 -4.3(14) . . . . ?
C47B_b C48B_b C50 O10 3.4(14) . . . . ?
C49B_b C48B_b C50 O10 179.8(9) . . . . ?
C47B_b C48B_b C50 C48_a -85(4) . . . . ?
C49B_b C48B_b C50 C48_a 91(4) . . . . ?
C49_a C48_a C50 O9 14(3) . . . . ?
C47_a C48_a C50 O9 -172(2) . . . . ?
C49_a C48_a C50 O10 -178(2) . . . . ?
C47_a C48_a C50 O10 -4(3) . . . . ?
C49_a C48_a C50 C48B_b -78(5) . . . . ?
C47_a C48_a C50 C48B_b 95(5) . . . . ?
C56 N3 C52 C53 0.0 . . . . ?
Cu2 N3 C52 C53 180.0 . . . . ?
N3 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C54 C54B 175.4(4) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54B C54 C55 C56 -175.3(4) . . . . ?
C54 C55 C56 N3 0.0 . . . . ?
C52 N3 C56 C55 0.0 . . . . ?
Cu2 N3 C56 C55 180.0 . . . . ?
C56B N3B C52B C53B 0.0 . . . . ?
Cu2B N3B C52B C53B 180.0 . . . . ?
N3B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C52B C53B C54B C54 -178.4(4) . . . . ?
C55 C54 C54B C55B -153.6(3) . . . . ?
C53 C54 C54B C55B 31.1(4) . . . . ?
C55 C54 C54B C53B 24.8(5) . . . . ?
C53 C54 C54B C53B -150.6(3) . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54 C54B C55B C56B 178.4(4) . . . . ?
C54B C55B C56B N3B 0.0 . . . . ?
C52B N3B C56B C55B 0.0 . . . . ?
Cu2B N3B C56B C55B 180.0 . . . . ?
O2 C1 O1 Cu2 -4.3(8) . . . . ?
C2 C1 O1 Cu2 173.9(4) . . . . ?
O6 Cu2 O1 C1 -76.0(5) . . . . ?
N3 Cu2 O1 C1 -169.8(4) . . . . ?
Cu1 Cu2 O1 C1 8.3(5) . . . . ?
O1 C1 O2 Cu1 -5.7(8) . . . . ?
C2 C1 O2 Cu1 176.0(3) . . . . ?
C11 C12 O3 C16 3.6(18) . . . . ?
C13 C12 O3 C16 179.0(11) . . . . ?
O5 C25 O4 Cu1 3.8(8) . . . 2_665 ?
C23 C25 O4 Cu1 -177.2(4) . . . 2_665 ?
O7 C26 O6 Cu2 -1.0(8) . . . . ?
C27 C26 O6 Cu2 178.8(4) . . . . ?
O6 C26 O7 Cu1 -6.6(8) . . . . ?
C27 C26 O7 Cu1 173.7(4) . . . . ?
C38 C37 O8 C41 -8.1(13) . . . . ?
C36 C37 O8 C41 172.4(10) . . . . ?
O10 C50 O9 Cu1 2.2(9) . . . 2_665 ?
C48B_b C50 O9 Cu1 -173.3(7) . . . 2_665 ?
C48_a C50 O9 Cu1 169.0(13) . . . 2_665 ?

_refine_diff_density_max         1.429
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.129

_shelxl_version_number           2014-1

# start Validation Reply Form
_vrf_PLAT222_I                   
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..       10.0 Ratio 
RESPONSE: The structure consists of moities with very large thermal libration 
as well as rigid section with drastically different ADPs for non-H atoms. 
H-atoms, refined as riding, reflect this. 
;
# end Validation Reply Form



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF/diethyl ether'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_Prosp14mz029_0m
_database_code_depnum_ccdc_archive 'CCDC 1038505'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        'Cage 2'
_chemical_name_common            Decyloxycage
_chemical_melting_point          ?
_chemical_formula_moiety         
'C137.18 H142.36 Cu4 N4 O24, 1.82(C4 H9 N O), 6.07(C H4 O), 2.14(H2 O)'
_chemical_formula_sum            'C150.55 H187.34 Cu4 N5.82 O34.04'
_chemical_formula_weight         2877.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   18.2648(11)
_cell_length_b                   27.0741(17)
_cell_length_c                   16.6959(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.078(2)
_cell_angle_gamma                90
_cell_volume                     7754.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9439
_cell_measurement_theta_min      5.5409
_cell_measurement_theta_max      66.9402

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             3039.3
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.209
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'Apex2 v2014.1-0 (Bruker, 2014)'

_exptl_special_details           
;
The alkyl chains of the main complex, some of the adjacent phenoxy groups, 
and large sections of the solvent regions of the structure are disordered. 
The alkyl chains were both refined to be disordered over two moieties. For both 
chains, the oxygen atom is included in the disorder. For the chain of O8, the 
adjacent three phenylene C atoms were also included. The disordered sections 
were each restrained to have similar geometries (SAME command of SHELXL), were 
subjected to a rigid bond restraint (RIGU command of SHELXL), and ADPs of 
nearby atoms (regardless if bonded or not) were restrained to be similar 
(SIMU command of SHELXL). Atoms O8 and O8B were constrained to have identical 
ADPS. Subject to these restraints, the major moiety alkyl chain occupancies 
refined to 0.634(5) and 0.637(2). 

A DMF molecule is disordered with a water and a methanol molecule on the 
outside of the complex. No restraints were applied for the disordered 
molecules. The major moiety occupancy refined to 0.683(6). 

Extensive disorder is observed within the cavity of the main complex. Disorder 
was modeled using DMF, methanol and water molecules. The geometry of the DMF 
molecule was restrained to be similar to that of the DMF molecule on the 
outside of the cavity (see above) (SAME command of SHELXL), and the DMF atoms 
were subjected to a rigid bond restraint (RIGU command of SHELXL). The copper 
coordinated entity was refined as disordered between two differently oriented 
methanol molecules and a water molecule. No geometry restraints were applied 
for disordered methanol and water molecule C and O atoms. Atoms O22 and C80 
were constrained to have identical ADPs. Atom C83 was restrained to be close 
to isotropic. Subject to these conditions, occupancies of methanol and water 
molecules refined to values between 0.227(3) and 0.518(7).

Water H atoms were initially refined and restrained positionally based on 
hydrogen bonding considerations, and then set to ride on their carrying O 
atoms. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34555
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.156
_diffrn_reflns_theta_max         66.882
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             13282
_reflns_number_gt                11546
_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       'Apex2 v2014.1-0 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (Hübschle et al., 2011)
;
_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)+(0.0744P)²+9.3369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13282
_refine_ls_number_parameters     1267
_refine_ls_number_restraints     971
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_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 0.14494(14) 0.53020(9) 0.42676(15) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.10087(14) 0.48245(9) 0.40732(16) 0.0287(5) Uani 1 1 d . . . . .
C3 C 0.02425(16) 0.48084(11) 0.4064(2) 0.0418(7) Uani 1 1 d . . . . .
H3 H -0.0005 0.5102 0.4151 0.050 Uiso 1 1 calc R U . . .
C4 C -0.01556(19) 0.43662(12) 0.3928(3) 0.0641(11) Uani 1 1 d . . . . .
H4 H -0.0671 0.4353 0.3943 0.077 Uiso 1 1 calc R U . . .
C5 C 0.01942(18) 0.39404(12) 0.3770(3) 0.0601(10) Uani 1 1 d . . . . .
H5 H -0.0087 0.3638 0.3663 0.072 Uiso 1 1 calc R U . . .
C6 C 0.09593(16) 0.39534(10) 0.3766(2) 0.0397(7) Uani 1 1 d . . . . .
C7 C 0.13661(15) 0.43981(9) 0.39347(17) 0.0299(5) Uani 1 1 d . . . . .
H7 H 0.1892 0.4409 0.3955 0.036 Uiso 1 1 calc R U . . .
C8 C 0.13276(16) 0.35078(11) 0.3637(2) 0.0433(7) Uani 1 1 d . . . . .
C9 C 0.16153(17) 0.31229(11) 0.3551(2) 0.0442(7) Uani 1 1 d . . . . .
C10 C 0.19738(17) 0.26602(10) 0.3501(2) 0.0414(7) Uani 1 1 d . . . . .
C14 C 0.31228(15) 0.21820(10) 0.3625(2) 0.0370(6) Uani 1 1 d . . . . .
C15 C 0.27771(16) 0.26440(10) 0.3631(2) 0.0390(6) Uani 1 1 d . . . . .
C16 C 0.39480(16) 0.21564(10) 0.3793(2) 0.0369(6) Uani 1 1 d . . . . .
C17 C 0.46368(16) 0.21617(10) 0.3964(2) 0.0369(6) Uani 1 1 d . . . . .
C18 C 0.54685(15) 0.21681(10) 0.41629(19) 0.0338(6) Uani 1 1 d . . . . .
C19 C 0.58601(16) 0.17530(10) 0.4017(2) 0.0386(6) Uani 1 1 d . . . . .
H19 H 0.5577 0.1460 0.3796 0.046 Uiso 1 1 calc R U . . .
C20 C 0.66596(16) 0.17663(10) 0.4194(2) 0.0384(6) Uani 1 1 d . . . . .
H20 H 0.6919 0.1484 0.4083 0.046 Uiso 1 1 calc R U . . .
C21 C 0.70802(15) 0.21876(10) 0.45310(18) 0.0334(6) Uani 1 1 d . . . . .
H21 H 0.7628 0.2194 0.4655 0.040 Uiso 1 1 calc R U . . .
C22 C 0.66982(15) 0.26042(10) 0.46889(18) 0.0316(6) Uani 1 1 d . . . . .
C23 C 0.58965(15) 0.25920(10) 0.45047(18) 0.0322(6) Uani 1 1 d . . . . .
H23 H 0.5637 0.2875 0.4612 0.039 Uiso 1 1 calc R U . . .
C24 C 0.71448(14) 0.30710(10) 0.50221(18) 0.0330(6) Uani 1 1 d . . . . .
C11 C 0.1516(10) 0.2252(4) 0.3292(11) 0.035(3) Uani 0.634(5) 1 d D U P A 1
H11 H 0.0968 0.2277 0.3158 0.041 Uiso 0.634(5) 1 calc R U P A 1
C12 C 0.1858(6) 0.1801(4) 0.3276(8) 0.033(2) Uani 0.634(5) 1 d D U P A 1
C13 C 0.2658(6) 0.1775(5) 0.3423(10) 0.031(3) Uani 0.634(5) 1 d D U P A 1
H13 H 0.2884 0.1465 0.3380 0.037 Uiso 0.634(5) 1 calc R U P A 1
O3 O 0.1472(4) 0.1354(3) 0.3121(5) 0.0410(16) Uani 0.634(5) 1 d D . P A 1
C25 C 0.0667(3) 0.13595(17) 0.3070(4) 0.0451(14) Uani 0.634(5) 1 d D U P A 1
H25A H 0.0347 0.1549 0.2564 0.054 Uiso 0.634(5) 1 calc R U P A 1
H25B H 0.0618 0.1515 0.3586 0.054 Uiso 0.634(5) 1 calc R U P A 1
C26 C 0.0400(3) 0.08272(16) 0.3001(3) 0.0416(12) Uani 0.634(5) 1 d D U P A 1
H26A H 0.0547 0.0660 0.2550 0.050 Uiso 0.634(5) 1 calc R U P A 1
H26B H -0.0175 0.0818 0.2829 0.050 Uiso 0.634(5) 1 calc R U P A 1
C27 C 0.0752(4) 0.0548(2) 0.3831(5) 0.0485(17) Uani 0.634(5) 1 d D U P A 1
H27A H 0.0585 0.0709 0.4273 0.058 Uiso 0.634(5) 1 calc R U P A 1
H27B H 0.1327 0.0573 0.4015 0.058 Uiso 0.634(5) 1 calc R U P A 1
C28 C 0.0525(3) 0.0005(2) 0.3777(5) 0.0513(14) Uani 0.634(5) 1 d D U P A 1
H28A H 0.0686 -0.0153 0.3329 0.062 Uiso 0.634(5) 1 calc R U P A 1
H28B H 0.0822 -0.0155 0.4326 0.062 Uiso 0.634(5) 1 calc R U P A 1
C29 C -0.0326(5) -0.0095(4) 0.3586(8) 0.050(2) Uani 0.634(5) 1 d D U P A 1
H29A H -0.0616 0.0007 0.2991 0.060 Uiso 0.634(5) 1 calc R U P A 1
H29B H -0.0512 0.0112 0.3966 0.060 Uiso 0.634(5) 1 calc R U P A 1
C30 C -0.0519(5) -0.0636(4) 0.3696(8) 0.049(2) Uani 0.634(5) 1 d D U P A 1
H30A H -0.0313 -0.0840 0.3328 0.059 Uiso 0.634(5) 1 calc R U P A 1
H30B H -0.0231 -0.0732 0.4293 0.059 Uiso 0.634(5) 1 calc R U P A 1
C31 C -0.1369(6) -0.0770(3) 0.3496(6) 0.0506(18) Uani 0.634(5) 1 d D U P A 1
H31A H -0.1653 -0.0712 0.2882 0.061 Uiso 0.634(5) 1 calc R U P A 1
H31B H -0.1595 -0.0549 0.3822 0.061 Uiso 0.634(5) 1 calc R U P A 1
C32 C -0.1498(4) -0.1305(2) 0.3705(5) 0.0541(15) Uani 0.634(5) 1 d D U P A 1
H32A H -0.1306 -0.1526 0.3348 0.065 Uiso 0.634(5) 1 calc R U P A 1
H32B H -0.1182 -0.1370 0.4309 0.065 Uiso 0.634(5) 1 calc R U P A 1
C33 C -0.2345(4) -0.1437(2) 0.3568(5) 0.0620(17) Uani 0.634(5) 1 d D U P A 1
H33A H -0.2387 -0.1800 0.3611 0.074 Uiso 0.634(5) 1 calc R U P A 1
H33B H -0.2671 -0.1339 0.2982 0.074 Uiso 0.634(5) 1 calc R U P A 1
C34 C -0.2672(5) -0.1191(3) 0.4203(6) 0.067(2) Uani 0.634(5) 1 d D U P A 1
H34A H -0.2671 -0.0831 0.4135 0.101 Uiso 0.634(5) 1 calc R U P A 1
H34B H -0.2347 -0.1279 0.4786 0.101 Uiso 0.634(5) 1 calc R U P A 1
H34C H -0.3207 -0.1305 0.4093 0.101 Uiso 0.634(5) 1 calc R U P A 1
C11B C 0.1559(17) 0.2173(7) 0.348(2) 0.037(5) Uani 0.366(5) 1 d D U P A 2
H11B H 0.1030 0.2176 0.3445 0.045 Uiso 0.366(5) 1 calc R U P A 2
C12B C 0.1926(10) 0.1729(6) 0.3505(15) 0.035(4) Uani 0.366(5) 1 d D U P A 2
C13B C 0.2719(11) 0.1706(10) 0.3619(19) 0.033(5) Uani 0.366(5) 1 d D U P A 2
H13B H 0.2988 0.1399 0.3690 0.040 Uiso 0.366(5) 1 calc R U P A 2
O3B O 0.1565(6) 0.1279(5) 0.3446(9) 0.044(3) Uani 0.366(5) 1 d D . P A 2
C25B C 0.0865(5) 0.1276(3) 0.3662(7) 0.0382(19) Uani 0.366(5) 1 d D U P A 2
H25C H 0.0426 0.1418 0.3188 0.046 Uiso 0.366(5) 1 calc R U P A 2
H25D H 0.0942 0.1478 0.4179 0.046 Uiso 0.366(5) 1 calc R U P A 2
C26B C 0.0686(7) 0.0744(3) 0.3823(7) 0.036(2) Uani 0.366(5) 1 d D U P A 2
H26C H 0.0248 0.0745 0.4046 0.043 Uiso 0.366(5) 1 calc R U P A 2
H26D H 0.1146 0.0605 0.4273 0.043 Uiso 0.366(5) 1 calc R U P A 2
C27B C 0.0474(4) 0.0405(2) 0.3051(5) 0.0341(18) Uani 0.366(5) 1 d D U P A 2
H27C H 0.0917 0.0392 0.2838 0.041 Uiso 0.366(5) 1 calc R U P A 2
H27D H 0.0022 0.0546 0.2593 0.041 Uiso 0.366(5) 1 calc R U P A 2
C28B C 0.0275(5) -0.0120(3) 0.3236(6) 0.0367(18) Uani 0.366(5) 1 d D U P A 2
H28C H 0.0250 -0.0335 0.2747 0.044 Uiso 0.366(5) 1 calc R U P A 2
H28D H 0.0696 -0.0246 0.3744 0.044 Uiso 0.366(5) 1 calc R U P A 2
C29B C -0.0486(8) -0.0151(7) 0.3390(13) 0.043(4) Uani 0.366(5) 1 d D U P A 2
H29C H -0.0899 -0.0004 0.2896 0.052 Uiso 0.366(5) 1 calc R U P A 2
H29D H -0.0448 0.0049 0.3899 0.052 Uiso 0.366(5) 1 calc R U P A 2
C30B C -0.0725(9) -0.0680(7) 0.3525(14) 0.054(4) Uani 0.366(5) 1 d D U P A 2
H30C H -0.0776 -0.0880 0.3013 0.065 Uiso 0.366(5) 1 calc R U P A 2
H30D H -0.0313 -0.0830 0.4016 0.065 Uiso 0.366(5) 1 calc R U P A 2
C31B C -0.1491(10) -0.0685(6) 0.3690(15) 0.074(5) Uani 0.366(5) 1 d D U P A 2
H31C H -0.1428 -0.0488 0.4208 0.089 Uiso 0.366(5) 1 calc R U P A 2
H31D H -0.1891 -0.0520 0.3206 0.089 Uiso 0.366(5) 1 calc R U P A 2
C32B C -0.1788(10) -0.1193(6) 0.3805(15) 0.105(5) Uani 0.366(5) 1 d D U P A 2
H32C H -0.1405 -0.1350 0.4312 0.126 Uiso 0.366(5) 1 calc R U P A 2
H32D H -0.1818 -0.1398 0.3303 0.126 Uiso 0.366(5) 1 calc R U P A 2
C33B C -0.2582(13) -0.1198(9) 0.391(2) 0.140(8) Uani 0.366(5) 1 d D U P A 2
H33C H -0.2581 -0.0940 0.4332 0.168 Uiso 0.366(5) 1 calc R U P A 2
H33D H -0.2976 -0.1101 0.3360 0.168 Uiso 0.366(5) 1 calc R U P A 2
C34B C -0.2840(14) -0.1663(9) 0.4184(18) 0.187(10) Uani 0.366(5) 1 d D U P A 2
H34D H -0.3377 -0.1627 0.4174 0.281 Uiso 0.366(5) 1 calc R U P A 2
H34E H -0.2499 -0.1744 0.4765 0.281 Uiso 0.366(5) 1 calc R U P A 2
H34F H -0.2817 -0.1930 0.3796 0.281 Uiso 0.366(5) 1 calc R U P A 2
C35 C 0.19038(15) 0.61872(9) 0.30078(18) 0.0311(6) Uani 1 1 d . . . . .
C36 C 0.17043(14) 0.61667(9) 0.20607(17) 0.0303(5) Uani 1 1 d . . . . .
C37 C 0.11122(16) 0.64589(10) 0.15196(19) 0.0347(6) Uani 1 1 d . . . . .
H37 H 0.0837 0.6682 0.1752 0.042 Uiso 1 1 calc R U . . .
C38 C 0.09226(17) 0.64261(11) 0.06425(19) 0.0398(6) Uani 1 1 d . . . . .
H38 H 0.0524 0.6630 0.0278 0.048 Uiso 1 1 calc R U . . .
C39 C 0.13125(16) 0.60965(11) 0.02951(18) 0.0376(6) Uani 1 1 d . . . . .
H39 H 0.1178 0.6074 -0.0306 0.045 Uiso 1 1 calc R U . . .
C40 C 0.19062(16) 0.57954(10) 0.08316(18) 0.0335(6) Uani 1 1 d . . . . .
C41 C 0.21012(15) 0.58372(9) 0.17097(18) 0.0311(6) Uani 1 1 d . . . . .
H41 H 0.2509 0.5640 0.2076 0.037 Uiso 1 1 calc R U . . .
C42 C 0.23201(16) 0.54604(11) 0.04736(18) 0.0367(6) Uani 1 1 d . . . . .
C43 C 0.26747(16) 0.51986(11) 0.01540(18) 0.0374(6) Uani 1 1 d . . . . .
C44 C 0.31321(16) 0.49110(10) -0.02184(18) 0.0340(6) Uani 1 1 d . . . . .
C45 C 0.28586(15) 0.48167(10) -0.10952(17) 0.0324(6) Uani 1 1 d . . . . .
H45 H 0.2354 0.4927 -0.1438 0.039 Uiso 1 1 calc R U . . .
C46 C 0.33170(15) 0.45649(10) -0.14655(17) 0.0324(6) Uani 1 1 d . . . . .
C47 C 0.40521(15) 0.43947(10) -0.09530(18) 0.0330(6) Uani 1 1 d . . . . .
H47 H 0.4364 0.4216 -0.1205 0.040 Uiso 1 1 calc R U . . .
C48 C 0.43318(16) 0.44838(10) -0.00813(18) 0.0336(6) Uani 1 1 d . . . . .
C49 C 0.38784(16) 0.47495(10) 0.03054(18) 0.0355(6) Uani 1 1 d . . . . .
C50 C 0.50887(17) 0.43182(10) 0.04401(18) 0.0369(6) Uani 1 1 d . . . . .
C51 C 0.57245(17) 0.42003(10) 0.09094(18) 0.0376(6) Uani 1 1 d . . . . .
C52 C 0.64925(16) 0.40740(10) 0.14694(18) 0.0341(6) Uani 1 1 d . . . . .
C53 C 0.70654(18) 0.39305(11) 0.11349(19) 0.0418(7) Uani 1 1 d . . . . .
H53 H 0.6942 0.3908 0.0535 0.050 Uiso 1 1 calc R U . . .
C54 C 0.78106(19) 0.38213(13) 0.1677(2) 0.0474(8) Uani 1 1 d . . . . .
H54 H 0.8201 0.3732 0.1447 0.057 Uiso 1 1 calc R U . . .
C55 C 0.79925(17) 0.38403(11) 0.25508(19) 0.0390(6) Uani 1 1 d . . . . .
H55 H 0.8504 0.3760 0.2918 0.047 Uiso 1 1 calc R U . . .
C56 C 0.74242(14) 0.39781(9) 0.28967(17) 0.0293(5) Uani 1 1 d . . . . .
C57 C 0.66800(15) 0.40987(9) 0.23478(17) 0.0309(5) Uani 1 1 d . . . . .
H57 H 0.6295 0.4199 0.2578 0.037 Uiso 1 1 calc R U . . .
C58 C 0.76041(14) 0.39767(9) 0.38355(17) 0.0301(5) Uani 1 1 d . . . . .
O8 O 0.3117(9) 0.4427(4) -0.2306(10) 0.0338(19) Uani 0.637(2) 1 d D . P B 1
C59 C 0.2326(8) 0.4532(6) -0.2838(8) 0.032(2) Uani 0.637(2) 1 d D U P B 1
H59A H 0.2232 0.4892 -0.2859 0.039 Uiso 0.637(2) 1 calc R U P B 1
H59B H 0.1959 0.4371 -0.2600 0.039 Uiso 0.637(2) 1 calc R U P B 1
C60 C 0.2192(9) 0.4339(3) -0.3727(7) 0.049(2) Uani 0.637(2) 1 d D U P B 1
H60A H 0.2552 0.4512 -0.3961 0.058 Uiso 0.637(2) 1 calc R U P B 1
H60B H 0.1654 0.4423 -0.4093 0.058 Uiso 0.637(2) 1 calc R U P B 1
C61 C 0.2307(3) 0.3781(2) -0.3787(4) 0.0515(14) Uani 0.637(2) 1 d D U P B 1
H61A H 0.2130 0.3616 -0.3357 0.062 Uiso 0.637(2) 1 calc R U P B 1
H61B H 0.1963 0.3667 -0.4355 0.062 Uiso 0.637(2) 1 calc R U P B 1
C62 C 0.3111(3) 0.3610(2) -0.3661(4) 0.0664(15) Uani 0.637(2) 1 d D U P B 1
H62A H 0.3454 0.3699 -0.3078 0.080 Uiso 0.637(2) 1 calc R U P B 1
H62B H 0.3305 0.3784 -0.4070 0.080 Uiso 0.637(2) 1 calc R U P B 1
C63 C 0.3159(4) 0.3061(3) -0.3782(5) 0.0700(17) Uani 0.637(2) 1 d D U P B 1
H63A H 0.2825 0.2977 -0.4372 0.084 Uiso 0.637(2) 1 calc R U P B 1
H63B H 0.2937 0.2891 -0.3391 0.084 Uiso 0.637(2) 1 calc R U P B 1
C64 C 0.3981(5) 0.2852(3) -0.3627(6) 0.082(2) Uani 0.637(2) 1 d D U P B 1
H64A H 0.4230 0.3047 -0.3964 0.099 Uiso 0.637(2) 1 calc R U P B 1
H64B H 0.4298 0.2894 -0.3017 0.099 Uiso 0.637(2) 1 calc R U P B 1
C65 C 0.3989(5) 0.2314(3) -0.3858(6) 0.093(2) Uani 0.637(2) 1 d D U P B 1
H65A H 0.3658 0.2269 -0.4462 0.112 Uiso 0.637(2) 1 calc R U P B 1
H65B H 0.3756 0.2118 -0.3506 0.112 Uiso 0.637(2) 1 calc R U P B 1
C66 C 0.4818(6) 0.2106(4) -0.3730(5) 0.108(3) Uani 0.637(2) 1 d D U P B 1
H66A H 0.4749 0.1777 -0.4004 0.129 Uiso 0.637(2) 1 calc R U P B 1
H66B H 0.5054 0.2322 -0.4054 0.129 Uiso 0.637(2) 1 calc R U P B 1
C67 C 0.5399(6) 0.2051(4) -0.2856(6) 0.119(3) Uani 0.637(2) 1 d D U P B 1
H67A H 0.5857 0.2255 -0.2800 0.179 Uiso 0.637(2) 1 calc R U P B 1
H67B H 0.5558 0.1704 -0.2755 0.179 Uiso 0.637(2) 1 calc R U P B 1
H67C H 0.5166 0.2157 -0.2435 0.179 Uiso 0.637(2) 1 calc R U P B 1
O15 O 0.5139(4) 0.6142(4) 0.6016(9) 0.131(5) Uani 0.410(3) 1 d . . P C 1
H15 H 0.4895 0.5885 0.5797 0.196 Uiso 0.410(3) 1 calc DR U P C 1
C85 C 0.5099(8) 0.6211(7) 0.6847(10) 0.121(6) Uani 0.410(3) 1 d . . P C 1
H85A H 0.5324 0.5922 0.7201 0.182 Uiso 0.410(3) 1 calc R U P C 1
H85B H 0.4553 0.6249 0.6804 0.182 Uiso 0.410(3) 1 calc R U P C 1
H85C H 0.5392 0.6507 0.7106 0.182 Uiso 0.410(3) 1 calc R U P C 1
O8B O 0.3107(17) 0.4536(9) -0.2351(19) 0.0338(19) Uani 0.363(2) 1 d D . P B 2
C59B C 0.2303(15) 0.4578(12) -0.2901(16) 0.053(6) Uani 0.363(2) 1 d D U P B 2
H59C H 0.2121 0.4923 -0.2914 0.063 Uiso 0.363(2) 1 calc R U P B 2
H59D H 0.1967 0.4364 -0.2692 0.063 Uiso 0.363(2) 1 calc R U P B 2
C60B C 0.2268(18) 0.4417(7) -0.3780(15) 0.068(6) Uani 0.363(2) 1 d D U P B 2
H60C H 0.1714 0.4404 -0.4156 0.081 Uiso 0.363(2) 1 calc R U P B 2
H60D H 0.2530 0.4670 -0.4014 0.081 Uiso 0.363(2) 1 calc R U P B 2
C61B C 0.2638(11) 0.3922(6) -0.3809(13) 0.126(6) Uani 0.363(2) 1 d D U P B 2
H61C H 0.3156 0.4006 -0.3839 0.152 Uiso 0.363(2) 1 calc R U P B 2
H61D H 0.2744 0.3784 -0.3230 0.152 Uiso 0.363(2) 1 calc R U P B 2
C62B C 0.2401(10) 0.3514(5) -0.4345(9) 0.120(5) Uani 0.363(2) 1 d D U P B 2
H62C H 0.2367 0.3629 -0.4920 0.144 Uiso 0.363(2) 1 calc R U P B 2
H62D H 0.1860 0.3441 -0.4377 0.144 Uiso 0.363(2) 1 calc R U P B 2
C63B C 0.2813(11) 0.3029(6) -0.4216(11) 0.113(5) Uani 0.363(2) 1 d D U P B 2
H63C H 0.2645 0.2851 -0.4767 0.135 Uiso 0.363(2) 1 calc R U P B 2
H63D H 0.2644 0.2831 -0.3812 0.135 Uiso 0.363(2) 1 calc R U P B 2
C64B C 0.3705(12) 0.3054(8) -0.3879(19) 0.154(7) Uani 0.363(2) 1 d D U P B 2
H64C H 0.3862 0.3232 -0.3328 0.184 Uiso 0.363(2) 1 calc R U P B 2
H64D H 0.3862 0.3264 -0.4279 0.184 Uiso 0.363(2) 1 calc R U P B 2
C65B C 0.4195(12) 0.2577(9) -0.3738(18) 0.167(8) Uani 0.363(2) 1 d D U P B 2
H65C H 0.3985 0.2350 -0.3405 0.200 Uiso 0.363(2) 1 calc R U P B 2
H65D H 0.4086 0.2423 -0.4305 0.200 Uiso 0.363(2) 1 calc R U P B 2
C66B C 0.5075(12) 0.2583(9) -0.3306(17) 0.197(9) Uani 0.363(2) 1 d D U P B 2
H66C H 0.5238 0.2911 -0.3447 0.236 Uiso 0.363(2) 1 calc R U P B 2
H66D H 0.5157 0.2593 -0.2689 0.236 Uiso 0.363(2) 1 calc R U P B 2
C67B C 0.5682(14) 0.2238(8) -0.3378(15) 0.166(8) Uani 0.363(2) 1 d D U P B 2
H67D H 0.5546 0.1899 -0.3276 0.248 Uiso 0.363(2) 1 calc R U P B 2
H67E H 0.6187 0.2326 -0.2955 0.248 Uiso 0.363(2) 1 calc R U P B 2
H67F H 0.5713 0.2261 -0.3951 0.248 Uiso 0.363(2) 1 calc R U P B 2
O15B O 0.4959(8) 0.6609(5) 0.7338(8) 0.128(7) Uani 0.359(12) 1 d D . P D 2
H15A H 0.4722 0.6511 0.6833 0.192 Uiso 0.359(12) 1 d DR U P D 2
H15B H 0.5165 0.6352 0.7621 0.192 Uiso 0.359(12) 1 d DR U P D 2
C68 C -0.0330(2) 0.64178(16) 0.3970(4) 0.0958(19) Uani 1 1 d . . . . .
H68A H -0.0261 0.6121 0.3667 0.144 Uiso 1 1 calc R U . . .
H68B H -0.0741 0.6625 0.3584 0.144 Uiso 1 1 calc R U . . .
H68C H -0.0478 0.6322 0.4460 0.144 Uiso 1 1 calc R U . . .
C69 C -0.0882(3) 0.74878(17) 0.4717(4) 0.103(2) Uani 1 1 d . . . . .
H69A H -0.1112 0.7193 0.4876 0.154 Uiso 1 1 calc R U . . .
H69B H -0.1083 0.7526 0.4095 0.154 Uiso 1 1 calc R U . . .
H69C H -0.1020 0.7780 0.4982 0.154 Uiso 1 1 calc R U . . .
O14 O 0.0331(2) 0.73010(16) 0.6682(3) 0.0664(13) Uani 0.683(6) 1 d D . P E 1
C70 C 0.0937(3) 0.73202(16) 0.7419(4) 0.0535(14) Uani 0.683(6) 1 d D . P E 1
C71 C 0.0772(5) 0.7322(2) 0.8226(4) 0.0626(16) Uani 0.683(6) 1 d D . P E 1
H71A H 0.1134 0.7099 0.8636 0.094 Uiso 0.683(6) 1 calc R U P E 1
H71B H 0.0236 0.7211 0.8117 0.094 Uiso 0.683(6) 1 calc R U P E 1
H71C H 0.0836 0.7658 0.8460 0.094 Uiso 0.683(6) 1 calc R U P E 1
N3 N 0.1640(3) 0.73532(15) 0.7383(3) 0.0549(12) Uani 0.683(6) 1 d D . P E 1
C72 C 0.1755(3) 0.73219(17) 0.6586(4) 0.0528(14) Uani 0.683(6) 1 d D . P E 1
H72A H 0.1424 0.7060 0.6241 0.079 Uiso 0.683(6) 1 calc R U P E 1
H72B H 0.2303 0.7246 0.6680 0.079 Uiso 0.683(6) 1 calc R U P E 1
H72C H 0.1618 0.7638 0.6285 0.079 Uiso 0.683(6) 1 calc R U P E 1
C73 C 0.2308(4) 0.7442(2) 0.8156(4) 0.0655(16) Uani 0.683(6) 1 d D . P E 1
H73A H 0.2130 0.7471 0.8645 0.098 Uiso 0.683(6) 1 calc R U P E 1
H73B H 0.2569 0.7748 0.8093 0.098 Uiso 0.683(6) 1 calc R U P E 1
H73C H 0.2675 0.7165 0.8250 0.098 Uiso 0.683(6) 1 calc R U P E 1
O16 O 0.1020(16) 0.7307(4) 0.6743(10) 0.172(12) Uani 0.317(6) 1 d D . P E 2
H16A H 0.1353 0.7360 0.6499 0.258 Uiso 0.317(6) 1 d DR U P E 2
H16B H 0.0848 0.7020 0.6603 0.258 Uiso 0.317(6) 1 d DR U P E 2
O17 O 0.0438(6) 0.7555(4) 0.7896(6) 0.070(3) Uani 0.317(6) 1 d . . P E 2
H17 H 0.0728 0.7487 0.7614 0.105 Uiso 0.317(6) 1 calc R U P E 2
C74 C 0.0341(11) 0.7139(6) 0.8329(11) 0.087(5) Uani 0.317(6) 1 d . . P E 2
H74A H 0.0807 0.7089 0.8833 0.131 Uiso 0.317(6) 1 calc R U P E 2
H74B H 0.0261 0.6850 0.7954 0.131 Uiso 0.317(6) 1 calc R U P E 2
H74C H -0.0113 0.7183 0.8507 0.131 Uiso 0.317(6) 1 calc R U P E 2
O18 O 0.5814(6) 0.5353(3) 0.4748(6) 0.051(3) Uani 0.229(5) 1 d D U P F 1
C76 C 0.5498(8) 0.5435(5) 0.3920(8) 0.053(3) Uani 0.229(5) 1 d D U P F 1
C77 C 0.5652(14) 0.5092(7) 0.3291(10) 0.059(5) Uani 0.229(5) 1 d D U P F 1
H77A H 0.5749 0.5285 0.2841 0.088 Uiso 0.229(5) 1 calc R U P F 1
H77B H 0.5198 0.4879 0.3039 0.088 Uiso 0.229(5) 1 calc R U P F 1
H77C H 0.6109 0.4888 0.3583 0.088 Uiso 0.229(5) 1 calc R U P F 1
N4 N 0.5119(9) 0.5844(5) 0.3639(9) 0.073(4) Uani 0.229(5) 1 d D U P F 1
C78 C 0.5027(14) 0.6183(8) 0.4276(13) 0.111(8) Uani 0.229(5) 1 d D U P F 1
H78A H 0.4640 0.6050 0.4505 0.167 Uiso 0.229(5) 1 calc R U P F 1
H78B H 0.4852 0.6505 0.4012 0.167 Uiso 0.229(5) 1 calc R U P F 1
H78C H 0.5528 0.6221 0.4740 0.167 Uiso 0.229(5) 1 calc R U P F 1
C79 C 0.4833(12) 0.5894(8) 0.2710(11) 0.088(6) Uani 0.229(5) 1 d D U P F 1
H79A H 0.4620 0.5577 0.2449 0.133 Uiso 0.229(5) 1 calc R U P F 1
H79B H 0.5264 0.5992 0.2521 0.133 Uiso 0.229(5) 1 calc R U P F 1
H79C H 0.4423 0.6146 0.2538 0.133 Uiso 0.229(5) 1 calc R U P F 1
C75 C 0.4629(5) 0.5827(4) 0.5185(8) 0.059(3) Uani 0.363(2) 1 d . . P B 3
H75A H 0.4576 0.6076 0.5588 0.088 Uiso 0.363(2) 1 calc R U P B 3
H75B H 0.4734 0.5992 0.4712 0.088 Uiso 0.363(2) 1 calc R U P B 3
H75C H 0.5062 0.5605 0.5477 0.088 Uiso 0.363(2) 1 calc R U P B 3
C82 C 0.3423(6) 0.4286(4) 0.3669(8) 0.097(4) Uani 0.518(7) 1 d . . P G 3
H82A H 0.3750 0.4068 0.3466 0.146 Uiso 0.518(7) 1 calc R U P G 3
H82B H 0.2942 0.4114 0.3637 0.146 Uiso 0.518(7) 1 calc R U P G 3
H82C H 0.3706 0.4381 0.4262 0.146 Uiso 0.518(7) 1 calc R U P G 3
O20 O 0.3241(3) 0.4705(2) 0.3166(4) 0.074(2) Uani 0.518(7) 1 d . . P G 3
H20A H 0.3148 0.4626 0.2654 0.111 Uiso 0.518(7) 1 calc R U P G 3
O21 O 0.3873(3) 0.5043(2) 0.3440(4) 0.061(2) Uani 0.395(5) 1 d D . P H 2
H21A H 0.3853 0.4861 0.3875 0.092 Uiso 0.395(5) 1 d DR U P H 2
H21B H 0.3772 0.4822 0.3047 0.092 Uiso 0.395(5) 1 d DR U P H 2
O22 O 0.5575(5) 0.5314(4) 0.2748(7) 0.104(3) Uani 0.395(5) 1 d . . P H 2
H22 H 0.5232 0.5529 0.2706 0.156 Uiso 0.395(5) 1 calc DR U P H 2
C80 C 0.5781(12) 0.5088(9) 0.3542(13) 0.104(3) Uani 0.395(5) 1 d . . P H 2
H80A H 0.6242 0.4881 0.3631 0.156 Uiso 0.395(5) 1 calc R U P H 2
H80B H 0.5348 0.4882 0.3567 0.156 Uiso 0.395(5) 1 calc R U P H 2
H80C H 0.5898 0.5341 0.3988 0.156 Uiso 0.395(5) 1 calc R U P H 2
O23 O 0.4230(5) 0.5762(3) 0.2490(6) 0.088(3) Uani 0.395(5) 1 d D . P H 2
H23O H 0.4078 0.5505 0.2666 0.08(3) Uiso 0.395(5) 1 calc R . P H 2
C81 C 0.4158(12) 0.6198(7) 0.3027(9) 0.150(10) Uani 0.395(5) 1 d . . P H 2
H81A H 0.4605 0.6204 0.3560 0.225 Uiso 0.395(5) 1 calc R U P H 2
H81B H 0.3675 0.6168 0.3157 0.225 Uiso 0.395(5) 1 calc R U P H 2
H81C H 0.4146 0.6505 0.2712 0.225 Uiso 0.395(5) 1 calc R U P H 2
C83 C 0.4062(7) 0.5083(5) 0.5542(8) 0.037(3) Uani 0.227(3) 1 d . U P B 4
H83A H 0.4490 0.5164 0.6069 0.055 Uiso 0.227(3) 1 calc R U P B 4
H83B H 0.4194 0.4784 0.5290 0.055 Uiso 0.227(3) 1 calc R U P B 4
H83C H 0.3585 0.5025 0.5672 0.055 Uiso 0.227(3) 1 calc R U P B 4
N1 N 0.32157(15) 0.30695(9) 0.3778(2) 0.0523(7) Uani 1 1 d . . . . .
H1A H 0.3719 0.3054 0.3870 0.063 Uiso 1 1 calc R U . . .
H1B H 0.2993 0.3357 0.3781 0.063 Uiso 1 1 calc R U . . .
N2 N 0.41604(16) 0.48512(11) 0.11676(16) 0.0499(7) Uani 1 1 d . . . . .
H2A H 0.4629 0.4750 0.1483 0.060 Uiso 1 1 calc R U . . .
H2B H 0.3872 0.5017 0.1402 0.060 Uiso 1 1 calc R U . . .
O1 O 0.10450(10) 0.56867(6) 0.41929(12) 0.0318(4) Uani 1 1 d . . . . .
O2 O 0.21825(10) 0.52807(6) 0.44836(12) 0.0307(4) Uani 1 1 d . . . . .
O4 O 0.67621(10) 0.34364(7) 0.51289(13) 0.0374(4) Uani 1 1 d . . . . .
O5 O 0.78705(10) 0.30619(7) 0.51553(13) 0.0348(4) Uani 1 1 d . . . . .
O6 O 0.14497(10) 0.64220(7) 0.32916(12) 0.0345(4) Uani 1 1 d . . . . .
O7 O 0.25125(10) 0.59582(7) 0.34527(12) 0.0327(4) Uani 1 1 d . . . . .
O9 O 0.70736(10) 0.41259(7) 0.41014(12) 0.0356(4) Uani 1 1 d . . . . .
O10 O 0.82649(9) 0.38162(7) 0.42954(11) 0.0318(4) Uani 1 1 d . . . . .
O11 O 0.03764(10) 0.66859(7) 0.42585(14) 0.0391(5) Uani 1 1 d D . . . .
H11O H 0.042(2) 0.6905(11) 0.462(2) 0.059 Uiso 1 1 d D U . . .
O12 O 0.39216(12) 0.55481(10) 0.48582(17) 0.0602(7) Uani 1 1 d D . . . .
H12A H 0.3826 0.5413 0.5265 0.090 Uiso 0.363(2) 1 d R U P B 3
H12B H 0.3991 0.5449 0.4413 0.090 Uiso 0.227(3) 1 d R U P B 4
H12C H 0.385(2) 0.5326(17) 0.445(2) 0.090 Uiso 0.410(3) 1 d D U P C 1
H12D H 0.4045(12) 0.5348(8) 0.5293(16) 0.090 Uiso 0.410(3) 1 d D U P C 1
O13 O -0.00440(18) 0.74362(10) 0.5006(2) 0.0779(8) Uani 1 1 d . . . . .
H13A H 0.0130 0.7411 0.5540 0.117 Uiso 1 1 calc R U . . .
Cu1 Cu 0.14925(2) 0.63425(2) 0.44873(2) 0.02593(11) Uani 1 1 d . . . . .
Cu2 Cu 0.28065(2) 0.58891(2) 0.46888(2) 0.02677(11) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.258(3) . ?
C1 O2 1.263(3) . ?
C1 C2 1.498(4) . ?
C2 C7 1.384(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(4) . ?
C6 C8 1.434(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.198(4) . ?
C9 C10 1.429(4) . ?
C10 C11 1.358(16) . ?
C10 C15 1.408(4) . ?
C10 C11B 1.51(3) . ?
C14 C13 1.360(14) . ?
C14 C15 1.403(4) . ?
C14 C16 1.437(4) . ?
C14 C13B 1.48(2) . ?
C15 N1 1.376(4) . ?
C16 C17 1.191(4) . ?
C17 C18 1.439(4) . ?
C18 C23 1.396(4) . ?
C18 C19 1.397(4) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(4) . ?
C22 C24 1.504(4) . ?
C23 H23 0.9500 . ?
C24 O4 1.259(3) . ?
C24 O5 1.267(3) . ?
C11 C12 1.376(8) . ?
C11 H11 0.9500 . ?
C12 O3 1.379(8) . ?
C12 C13 1.399(8) . ?
C13 H13 0.9500 . ?
O3 C25 1.442(7) . ?
C25 C26 1.514(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.514(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.501(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.517(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.527(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.535(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C11B C12B 1.369(13) . ?
C11B H11B 0.9500 . ?
C12B O3B 1.374(12) . ?
C12B C13B 1.398(12) . ?
C13B H13B 0.9500 . ?
O3B C25B 1.442(11) . ?
C25B C26B 1.521(10) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.522(10) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.524(9) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.500(13) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.536(13) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.515(14) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.515(14) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.519(16) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.471(18) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 O6 1.259(3) . ?
C35 O7 1.267(3) . ?
C35 C36 1.497(4) . ?
C36 C37 1.393(4) . ?
C36 C41 1.399(4) . ?
C37 C38 1.387(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.406(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(4) . ?
C40 C42 1.436(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.202(4) . ?
C43 C44 1.431(4) . ?
C44 C45 1.398(4) . ?
C44 C49 1.413(4) . ?
C45 C46 1.380(4) . ?
C45 H45 0.9500 . ?
C46 O8 1.374(17) . ?
C46 O8B 1.40(3) . ?
C46 C47 1.399(4) . ?
C47 C48 1.388(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.410(4) . ?
C48 C50 1.430(4) . ?
C49 N2 1.380(4) . ?
C50 C51 1.200(4) . ?
C51 C52 1.435(4) . ?
C52 C57 1.388(4) . ?
C52 C53 1.400(4) . ?
C53 C54 1.383(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.401(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.392(4) . ?
C56 C58 1.487(4) . ?
C57 H57 0.9500 . ?
C58 O9 1.263(3) . ?
C58 O10 1.265(3) . ?
O8 C59 1.441(8) . ?
C59 C60 1.512(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.534(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.482(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.507(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.541(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.509(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.559(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.489(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O15 C85 1.426(17) . ?
O15 H15 0.8400 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O8B C59B 1.445(14) . ?
C59B C60B 1.512(14) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.511(11) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C62B 1.393(12) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.493(13) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.531(15) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.544(15) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B C66B 1.518(15) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B C67B 1.485(15) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
O15B H15A 0.8472 . ?
O15B H15B 0.8513 . ?
C68 O11 1.413(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 O13 1.445(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O14 C70 1.343(8) . ?
C70 N3 1.309(7) . ?
C70 C71 1.478(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
N3 C72 1.419(7) . ?
N3 C73 1.461(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O16 H16A 0.8517 . ?
O16 H16B 0.8429 . ?
O17 C74 1.382(19) . ?
O17 H17 0.8400 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O18 C76 1.320(14) . ?
C76 N4 1.305(14) . ?
C76 C77 1.499(16) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N4 C78 1.457(16) . ?
N4 C79 1.463(16) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C75 O12 1.434(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C82 O20 1.382(12) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O20 H20A 0.8400 . ?
O21 H21A 0.8889 . ?
O21 H21B 0.8600 . ?
O22 C80 1.390(19) . ?
O22 H22 0.8400 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O23 C81 1.52(2) . ?
O23 H23O 0.8400 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 O12 1.661(13) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
O1 Cu1 1.9457(17) . ?
O2 Cu2 1.9651(17) . ?
O4 Cu2 1.9708(18) 3_666 ?
O5 Cu1 1.9580(18) 3_666 ?
O6 Cu1 1.9826(19) . ?
O7 Cu2 1.9549(19) . ?
O9 Cu2 1.9560(19) 3_666 ?
O10 Cu1 1.9731(19) 3_666 ?
O11 Cu1 2.1521(18) . ?
O11 H11O 0.827(19) . ?
O12 Cu2 2.164(2) . ?
O12 H12A 0.8400 . ?
O12 H12B 0.8400 . ?
O12 H12C 0.88(2) . ?
O12 H12D 0.870(17) . ?
O13 H13A 0.8400 . ?
Cu1 O5 1.9580(18) 3_666 ?
Cu1 O10 1.9731(19) 3_666 ?
Cu1 Cu2 2.6126(5) . ?
Cu2 O9 1.9559(19) 3_666 ?
Cu2 O4 1.9706(18) 3_666 ?

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 C1 O2 126.5(2) . . ?
O1 C1 C2 116.1(2) . . ?
O2 C1 C2 117.4(2) . . ?
C7 C2 C3 120.1(2) . . ?
C7 C2 C1 120.4(2) . . ?
C3 C2 C1 119.4(2) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 C8 120.9(2) . . ?
C5 C6 C8 120.0(3) . . ?
C2 C7 C6 120.4(2) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C6 176.6(3) . . ?
C8 C9 C10 176.7(4) . . ?
C11 C10 C15 122.1(6) . . ?
C11 C10 C9 118.3(6) . . ?
C15 C10 C9 119.5(3) . . ?
C15 C10 C11B 117.5(10) . . ?
C9 C10 C11B 122.0(10) . . ?
C13 C14 C15 118.7(6) . . ?
C13 C14 C16 122.2(6) . . ?
C15 C14 C16 119.1(2) . . ?
C15 C14 C13B 123.5(10) . . ?
C16 C14 C13B 116.4(9) . . ?
N1 C15 C14 120.8(2) . . ?
N1 C15 C10 120.9(3) . . ?
C14 C15 C10 118.3(2) . . ?
C17 C16 C14 175.8(3) . . ?
C16 C17 C18 179.5(3) . . ?
C23 C18 C19 119.0(2) . . ?
C23 C18 C17 120.2(2) . . ?
C19 C18 C17 120.9(2) . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 C24 119.9(2) . . ?
C21 C22 C24 120.3(2) . . ?
C22 C23 C18 120.7(2) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
O4 C24 O5 126.1(2) . . ?
O4 C24 C22 117.1(2) . . ?
O5 C24 C22 116.8(2) . . ?
C10 C11 C12 119.0(12) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 O3 125.2(9) . . ?
C11 C12 C13 119.6(9) . . ?
O3 C12 C13 115.2(8) . . ?
C14 C13 C12 122.0(10) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C12 O3 C25 116.5(7) . . ?
O3 C25 C26 106.9(4) . . ?
O3 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O3 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 C27 112.4(5) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C28 114.0(5) . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 115.2(6) . . ?
C29 C28 H28A 108.5 . . ?
C27 C28 H28A 108.5 . . ?
C29 C28 H28B 108.5 . . ?
C27 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 C30 114.1(7) . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C29 117.5(7) . . ?
C31 C30 H30A 107.9 . . ?
C29 C30 H30A 107.9 . . ?
C31 C30 H30B 107.9 . . ?
C29 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
C30 C31 C32 113.8(7) . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 114.6(6) . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 114.1(6) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12B C11B C10 122.0(19) . . ?
C12B C11B H11B 119.0 . . ?
C10 C11B H11B 119.0 . . ?
C11B C12B O3B 124.1(15) . . ?
C11B C12B C13B 121.1(15) . . ?
O3B C12B C13B 114.8(14) . . ?
C12B C13B C14 116.8(17) . . ?
C12B C13B H13B 121.6 . . ?
C14 C13B H13B 121.6 . . ?
C12B O3B C25B 115.5(13) . . ?
O3B C25B C26B 108.2(8) . . ?
O3B C25B H25C 110.1 . . ?
C26B C25B H25C 110.1 . . ?
O3B C25B H25D 110.1 . . ?
C26B C25B H25D 110.1 . . ?
H25C C25B H25D 108.4 . . ?
C25B C26B C27B 115.5(8) . . ?
C25B C26B H26C 108.4 . . ?
C27B C26B H26C 108.4 . . ?
C25B C26B H26D 108.4 . . ?
C27B C26B H26D 108.4 . . ?
H26C C26B H26D 107.5 . . ?
C26B C27B C28B 113.6(7) . . ?
C26B C27B H27C 108.8 . . ?
C28B C27B H27C 108.8 . . ?
C26B C27B H27D 108.8 . . ?
C28B C27B H27D 108.8 . . ?
H27C C27B H27D 107.7 . . ?
C29B C28B C27B 112.7(8) . . ?
C29B C28B H28C 109.0 . . ?
C27B C28B H28C 109.0 . . ?
C29B C28B H28D 109.0 . . ?
C27B C28B H28D 109.0 . . ?
H28C C28B H28D 107.8 . . ?
C28B C29B C30B 113.8(12) . . ?
C28B C29B H29C 108.8 . . ?
C30B C29B H29C 108.8 . . ?
C28B C29B H29D 108.8 . . ?
C30B C29B H29D 108.8 . . ?
H29C C29B H29D 107.7 . . ?
C31B C30B C29B 111.3(13) . . ?
C31B C30B H30C 109.4 . . ?
C29B C30B H30C 109.4 . . ?
C31B C30B H30D 109.4 . . ?
C29B C30B H30D 109.4 . . ?
H30C C30B H30D 108.0 . . ?
C32B C31B C30B 115.2(13) . . ?
C32B C31B H31C 108.5 . . ?
C30B C31B H31C 108.5 . . ?
C32B C31B H31D 108.5 . . ?
C30B C31B H31D 108.5 . . ?
H31C C31B H31D 107.5 . . ?
C31B C32B C33B 114.9(14) . . ?
C31B C32B H32C 108.5 . . ?
C33B C32B H32C 108.5 . . ?
C31B C32B H32D 108.5 . . ?
C33B C32B H32D 108.5 . . ?
H32C C32B H32D 107.5 . . ?
C34B C33B C32B 117.7(19) . . ?
C34B C33B H33C 107.9 . . ?
C32B C33B H33C 107.9 . . ?
C34B C33B H33D 107.9 . . ?
C32B C33B H33D 107.9 . . ?
H33C C33B H33D 107.2 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
O6 C35 O7 125.8(3) . . ?
O6 C35 C36 117.6(2) . . ?
O7 C35 C36 116.6(2) . . ?
C37 C36 C41 119.3(3) . . ?
C37 C36 C35 121.1(2) . . ?
C41 C36 C35 119.5(2) . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 119.2(2) . . ?
C41 C40 C42 120.7(3) . . ?
C39 C40 C42 120.1(3) . . ?
C40 C41 C36 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C43 C42 C40 176.9(3) . . ?
C42 C43 C44 176.4(3) . . ?
C45 C44 C49 120.9(2) . . ?
C45 C44 C43 120.1(3) . . ?
C49 C44 C43 118.9(3) . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
O8 C46 C45 127.0(7) . . ?
C45 C46 O8B 120.9(13) . . ?
O8 C46 C47 113.4(7) . . ?
C45 C46 C47 119.4(3) . . ?
O8B C46 C47 119.1(13) . . ?
C48 C47 C46 121.0(2) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 120.4(2) . . ?
C47 C48 C50 121.0(3) . . ?
C49 C48 C50 118.6(3) . . ?
N2 C49 C48 120.8(3) . . ?
N2 C49 C44 121.3(3) . . ?
C48 C49 C44 117.9(3) . . ?
C51 C50 C48 176.3(3) . . ?
C50 C51 C52 178.3(3) . . ?
C57 C52 C53 119.2(3) . . ?
C57 C52 C51 120.6(3) . . ?
C53 C52 C51 120.2(3) . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.6(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.0(3) . . ?
C57 C56 C58 120.5(2) . . ?
C55 C56 C58 120.5(2) . . ?
C52 C57 C56 121.0(2) . . ?
C52 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
O9 C58 O10 125.7(3) . . ?
O9 C58 C56 116.8(2) . . ?
O10 C58 C56 117.4(2) . . ?
C46 O8 C59 115.8(13) . . ?
O8 C59 C60 109.1(8) . . ?
O8 C59 H59A 109.9 . . ?
C60 C59 H59A 109.9 . . ?
O8 C59 H59B 109.9 . . ?
C60 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
C59 C60 C61 115.1(8) . . ?
C59 C60 H60A 108.5 . . ?
C61 C60 H60A 108.5 . . ?
C59 C60 H60B 108.5 . . ?
C61 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C62 C61 C60 116.6(7) . . ?
C62 C61 H61A 108.1 . . ?
C60 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
C60 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C61 C62 C63 112.8(5) . . ?
C61 C62 H62A 109.0 . . ?
C63 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
C63 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 C64 115.9(6) . . ?
C62 C63 H63A 108.3 . . ?
C64 C63 H63A 108.3 . . ?
C62 C63 H63B 108.3 . . ?
C64 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
C65 C64 C63 113.9(7) . . ?
C65 C64 H64A 108.8 . . ?
C63 C64 H64A 108.8 . . ?
C65 C64 H64B 108.8 . . ?
C63 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C66 114.0(8) . . ?
C64 C65 H65A 108.7 . . ?
C66 C65 H65A 108.7 . . ?
C64 C65 H65B 108.7 . . ?
C66 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
C67 C66 C65 120.2(8) . . ?
C67 C66 H66A 107.3 . . ?
C65 C66 H66A 107.3 . . ?
C67 C66 H66B 107.3 . . ?
C65 C66 H66B 107.3 . . ?
H66A C66 H66B 106.9 . . ?
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 . . ?
C85 O15 H15 109.5 . . ?
O15 C85 H85A 109.5 . . ?
O15 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O15 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C46 O8B C59B 121(3) . . ?
O8B C59B C60B 106.8(17) . . ?
O8B C59B H59C 110.4 . . ?
C60B C59B H59C 110.4 . . ?
O8B C59B H59D 110.4 . . ?
C60B C59B H59D 110.4 . . ?
H59C C59B H59D 108.6 . . ?
C61B C60B C59B 114.6(16) . . ?
C61B C60B H60C 108.6 . . ?
C59B C60B H60C 108.6 . . ?
C61B C60B H60D 108.6 . . ?
C59B C60B H60D 108.6 . . ?
H60C C60B H60D 107.6 . . ?
C62B C61B C60B 132.8(15) . . ?
C62B C61B H61C 104.0 . . ?
C60B C61B H61C 104.0 . . ?
C62B C61B H61D 104.0 . . ?
C60B C61B H61D 104.0 . . ?
H61C C61B H61D 105.5 . . ?
C61B C62B C63B 125.0(12) . . ?
C61B C62B H62C 106.1 . . ?
C63B C62B H62C 106.1 . . ?
C61B C62B H62D 106.1 . . ?
C63B C62B H62D 106.1 . . ?
H62C C62B H62D 106.3 . . ?
C62B C63B C64B 115.7(14) . . ?
C62B C63B H63C 108.4 . . ?
C64B C63B H63C 108.4 . . ?
C62B C63B H63D 108.4 . . ?
C64B C63B H63D 108.4 . . ?
H63C C63B H63D 107.4 . . ?
C63B C64B C65B 120.5(16) . . ?
C63B C64B H64C 107.2 . . ?
C65B C64B H64C 107.2 . . ?
C63B C64B H64D 107.2 . . ?
C65B C64B H64D 107.2 . . ?
H64C C64B H64D 106.8 . . ?
C66B C65B C64B 121.9(18) . . ?
C66B C65B H65C 106.9 . . ?
C64B C65B H65C 106.9 . . ?
C66B C65B H65D 106.9 . . ?
C64B C65B H65D 106.9 . . ?
H65C C65B H65D 106.7 . . ?
C67B C66B C65B 130.7(19) . . ?
C67B C66B H66C 104.6 . . ?
C65B C66B H66C 104.6 . . ?
C67B C66B H66D 104.6 . . ?
C65B C66B H66D 104.6 . . ?
H66C C66B H66D 105.7 . . ?
C66B C67B H67D 109.5 . . ?
C66B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C66B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
H15A O15B H15B 105.8 . . ?
O11 C68 H68A 109.5 . . ?
O11 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O11 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O13 C69 H69A 109.5 . . ?
O13 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O13 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N3 C70 O14 118.2(5) . . ?
N3 C70 C71 123.5(6) . . ?
O14 C70 C71 118.3(5) . . ?
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 N3 C72 120.2(5) . . ?
C70 N3 C73 120.4(5) . . ?
C72 N3 C73 119.4(5) . . ?
N3 C72 H72A 109.5 . . ?
N3 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N3 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N3 C73 H73A 109.5 . . ?
N3 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N3 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H16A O16 H16B 106.3 . . ?
C74 O17 H17 109.5 . . ?
O17 C74 H74A 109.5 . . ?
O17 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O17 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N4 C76 O18 120.5(12) . . ?
N4 C76 C77 118.5(12) . . ?
O18 C76 C77 120.6(12) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 N4 C78 116.8(14) . . ?
C76 N4 C79 114.3(13) . . ?
C78 N4 C79 128.9(14) . . ?
N4 C78 H78A 109.5 . . ?
N4 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N4 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N4 C79 H79A 109.5 . . ?
N4 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N4 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O12 C75 H75A 109.5 . . ?
O12 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O12 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O20 C82 H82A 109.5 . . ?
O20 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O20 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C82 O20 H20A 109.5 . . ?
H21A O21 H21B 100.3 . . ?
C80 O22 H22 109.5 . . ?
O22 C80 H80A 109.5 . . ?
O22 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O22 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 O23 H23O 109.5 . . ?
O23 C81 H81A 109.5 . . ?
O23 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O23 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O12 C83 H83A 109.5 . . ?
O12 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O12 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C15 N1 H1A 120.0 . . ?
C15 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C49 N2 H2A 120.0 . . ?
C49 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1 O1 Cu1 123.31(16) . . ?
C1 O2 Cu2 120.41(16) . . ?
C24 O4 Cu2 122.56(16) . 3_666 ?
C24 O5 Cu1 120.92(17) . 3_666 ?
C35 O6 Cu1 121.36(18) . . ?
C35 O7 Cu2 122.24(17) . . ?
C58 O9 Cu2 121.95(17) . 3_666 ?
C58 O10 Cu1 122.03(17) . 3_666 ?
C68 O11 Cu1 122.5(2) . . ?
C68 O11 H11O 118(3) . . ?
Cu1 O11 H11O 109(3) . . ?
C75 O12 Cu2 120.7(4) . . ?
C83 O12 Cu2 109.2(4) . . ?
C75 O12 H12A 109.4 . . ?
Cu2 O12 H12A 81.0 . . ?
C83 O12 H12B 109.5 . . ?
Cu2 O12 H12B 116.2 . . ?
Cu2 O12 H12C 108.3(19) . . ?
Cu2 O12 H12D 109.7(17) . . ?
H12C O12 H12D 98(3) . . ?
C69 O13 H13A 109.5 . . ?
O1 Cu1 O5 169.31(7) . 3_666 ?
O1 Cu1 O10 89.30(8) . 3_666 ?
O5 Cu1 O10 88.03(8) 3_666 3_666 ?
O1 Cu1 O6 88.67(8) . . ?
O5 Cu1 O6 91.80(8) 3_666 . ?
O10 Cu1 O6 168.00(7) 3_666 . ?
O1 Cu1 O11 93.40(7) . . ?
O5 Cu1 O11 97.22(7) 3_666 . ?
O10 Cu1 O11 98.10(8) 3_666 . ?
O6 Cu1 O11 93.83(8) . . ?
O1 Cu1 Cu2 83.77(5) . . ?
O5 Cu1 Cu2 85.66(5) 3_666 . ?
O10 Cu1 Cu2 83.89(5) 3_666 . ?
O6 Cu1 Cu2 84.13(5) . . ?
O11 Cu1 Cu2 176.53(6) . . ?
O7 Cu2 O9 170.05(7) . 3_666 ?
O7 Cu2 O2 87.91(8) . . ?
O9 Cu2 O2 90.87(8) 3_666 . ?
O7 Cu2 O4 91.42(8) . 3_666 ?
O9 Cu2 O4 87.86(9) 3_666 3_666 ?
O2 Cu2 O4 168.78(7) . 3_666 ?
O7 Cu2 O12 94.82(9) . . ?
O9 Cu2 O12 95.13(9) 3_666 . ?
O2 Cu2 O12 97.39(9) . . ?
O4 Cu2 O12 93.83(9) 3_666 . ?
O7 Cu2 Cu1 84.94(5) . . ?
O9 Cu2 Cu1 85.12(5) 3_666 . ?
O2 Cu2 Cu1 85.37(5) . . ?
O4 Cu2 Cu1 83.41(5) 3_666 . ?
O12 Cu2 Cu1 177.22(7) . . ?

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
O1 C1 C2 C7 164.4(2) . . . . ?
O2 C1 C2 C7 -15.2(4) . . . . ?
O1 C1 C2 C3 -18.0(4) . . . . ?
O2 C1 C2 C3 162.4(3) . . . . ?
C7 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 C4 -176.8(3) . . . . ?
C2 C3 C4 C5 -2.3(6) . . . . ?
C3 C4 C5 C6 1.5(7) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
C4 C5 C6 C8 177.5(4) . . . . ?
C3 C2 C7 C6 1.5(4) . . . . ?
C1 C2 C7 C6 179.1(3) . . . . ?
C5 C6 C7 C2 -2.3(5) . . . . ?
C8 C6 C7 C2 -178.9(3) . . . . ?
C13 C14 C15 N1 -175.9(8) . . . . ?
C16 C14 C15 N1 1.3(5) . . . . ?
C13B C14 C15 N1 169.1(14) . . . . ?
C13 C14 C15 C10 5.4(9) . . . . ?
C16 C14 C15 C10 -177.3(3) . . . . ?
C13B C14 C15 C10 -9.6(14) . . . . ?
C11 C10 C15 N1 175.0(8) . . . . ?
C9 C10 C15 N1 -2.1(5) . . . . ?
C11B C10 C15 N1 -170.8(13) . . . . ?
C11 C10 C15 C14 -6.3(9) . . . . ?
C9 C10 C15 C14 176.5(3) . . . . ?
C11B C10 C15 C14 7.9(14) . . . . ?
C23 C18 C19 C20 -1.3(5) . . . . ?
C17 C18 C19 C20 178.6(3) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C20 C21 C22 C24 -177.5(3) . . . . ?
C21 C22 C23 C18 0.0(4) . . . . ?
C24 C22 C23 C18 177.4(3) . . . . ?
C19 C18 C23 C22 0.7(4) . . . . ?
C17 C18 C23 C22 -179.2(3) . . . . ?
C23 C22 C24 O4 0.7(4) . . . . ?
C21 C22 C24 O4 178.2(3) . . . . ?
C23 C22 C24 O5 -178.1(3) . . . . ?
C21 C22 C24 O5 -0.7(4) . . . . ?
C15 C10 C11 C12 5.6(16) . . . . ?
C9 C10 C11 C12 -177.3(9) . . . . ?
C11B C10 C11 C12 -68(7) . . . . ?
C10 C11 C12 O3 176.3(12) . . . . ?
C10 C11 C12 C13 -3.9(18) . . . . ?
C15 C14 C13 C12 -4.1(16) . . . . ?
C16 C14 C13 C12 178.7(9) . . . . ?
C13B C14 C13 C12 110(7) . . . . ?
C11 C12 C13 C14 3.4(19) . . . . ?
O3 C12 C13 C14 -176.8(11) . . . . ?
C11 C12 O3 C25 -7.5(15) . . . . ?
C13 C12 O3 C25 172.7(9) . . . . ?
C12 O3 C25 C26 -173.6(7) . . . . ?
O3 C25 C26 C27 72.0(7) . . . . ?
C25 C26 C27 C28 -177.4(5) . . . . ?
C26 C27 C28 C29 -64.0(9) . . . . ?
C27 C28 C29 C30 -169.4(8) . . . . ?
C28 C29 C30 C31 -178.7(10) . . . . ?
C29 C30 C31 C32 -174.4(8) . . . . ?
C30 C31 C32 C33 175.9(8) . . . . ?
C31 C32 C33 C34 -69.1(9) . . . . ?
C11 C10 C11B C12B 108(8) . . . . ?
C15 C10 C11B C12B -6(3) . . . . ?
C9 C10 C11B C12B -174.2(16) . . . . ?
C10 C11B C12B O3B -177(2) . . . . ?
C10 C11B C12B C13B 5(3) . . . . ?
C11B C12B C13B C14 -6(3) . . . . ?
O3B C12B C13B C14 175.8(19) . . . . ?
C13 C14 C13B C12B -65(6) . . . . ?
C15 C14 C13B C12B 8(3) . . . . ?
C16 C14 C13B C12B 176.4(16) . . . . ?
C11B C12B O3B C25B -22(3) . . . . ?
C13B C12B O3B C25B 156.6(17) . . . . ?
C12B O3B C25B C26B -163.2(13) . . . . ?
O3B C25B C26B C27B -65.6(12) . . . . ?
C25B C26B C27B C28B -178.2(7) . . . . ?
C26B C27B C28B C29B 70.2(13) . . . . ?
C27B C28B C29B C30B 176.6(12) . . . . ?
C28B C29B C30B C31B 179.2(17) . . . . ?
C29B C30B C31B C32B 178.2(17) . . . . ?
C30B C31B C32B C33B -176(2) . . . . ?
C31B C32B C33B C34B -169(2) . . . . ?
O6 C35 C36 C37 10.0(4) . . . . ?
O7 C35 C36 C37 -171.1(2) . . . . ?
O6 C35 C36 C41 -168.0(2) . . . . ?
O7 C35 C36 C41 11.0(3) . . . . ?
C41 C36 C37 C38 -0.5(4) . . . . ?
C35 C36 C37 C38 -178.4(2) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C38 C39 C40 C41 -0.8(4) . . . . ?
C38 C39 C40 C42 -178.9(3) . . . . ?
C39 C40 C41 C36 1.3(4) . . . . ?
C42 C40 C41 C36 179.4(2) . . . . ?
C37 C36 C41 C40 -0.7(4) . . . . ?
C35 C36 C41 C40 177.3(2) . . . . ?
C49 C44 C45 C46 -0.3(4) . . . . ?
C43 C44 C45 C46 176.1(3) . . . . ?
C44 C45 C46 O8 177.0(7) . . . . ?
C44 C45 C46 O8B -169.8(14) . . . . ?
C44 C45 C46 C47 1.4(4) . . . . ?
O8 C46 C47 C48 -177.4(7) . . . . ?
C45 C46 C47 C48 -1.2(4) . . . . ?
O8B C46 C47 C48 170.1(13) . . . . ?
C46 C47 C48 C49 -0.1(4) . . . . ?
C46 C47 C48 C50 -178.8(3) . . . . ?
C47 C48 C49 N2 -178.2(3) . . . . ?
C50 C48 C49 N2 0.5(4) . . . . ?
C47 C48 C49 C44 1.2(4) . . . . ?
C50 C48 C49 C44 179.9(2) . . . . ?
C45 C44 C49 N2 178.4(3) . . . . ?
C43 C44 C49 N2 2.0(4) . . . . ?
C45 C44 C49 C48 -1.0(4) . . . . ?
C43 C44 C49 C48 -177.5(2) . . . . ?
C57 C52 C53 C54 -0.8(4) . . . . ?
C51 C52 C53 C54 178.3(3) . . . . ?
C52 C53 C54 C55 1.6(5) . . . . ?
C53 C54 C55 C56 -1.0(5) . . . . ?
C54 C55 C56 C57 -0.5(4) . . . . ?
C54 C55 C56 C58 177.1(3) . . . . ?
C53 C52 C57 C56 -0.7(4) . . . . ?
C51 C52 C57 C56 -179.8(2) . . . . ?
C55 C56 C57 C52 1.4(4) . . . . ?
C58 C56 C57 C52 -176.3(2) . . . . ?
C57 C56 C58 O9 -5.4(3) . . . . ?
C55 C56 C58 O9 177.0(2) . . . . ?
C57 C56 C58 O10 173.0(2) . . . . ?
C55 C56 C58 O10 -4.6(4) . . . . ?
C45 C46 O8 C59 -4.2(15) . . . . ?
O8B C46 O8 C59 -69(9) . . . . ?
C47 C46 O8 C59 171.6(9) . . . . ?
C46 O8 C59 C60 -177.6(10) . . . . ?
O8 C59 C60 C61 60.3(15) . . . . ?
C59 C60 C61 C62 -87.1(11) . . . . ?
C60 C61 C62 C63 -176.6(7) . . . . ?
C61 C62 C63 C64 -177.7(6) . . . . ?
C62 C63 C64 C65 -172.9(7) . . . . ?
C63 C64 C65 C66 178.1(7) . . . . ?
C64 C65 C66 C67 68.3(12) . . . . ?
O8 C46 O8B C59B 97(10) . . . . ?
C45 C46 O8B C59B -26(3) . . . . ?
C47 C46 O8B C59B 163(2) . . . . ?
C46 O8B C59B C60B -167.5(19) . . . . ?
O8B C59B C60B C61B 52(3) . . . . ?
C59B C60B C61B C62B 135(3) . . . . ?
C60B C61B C62B C63B -173(3) . . . . ?
C61B C62B C63B C64B -38(3) . . . . ?
C62B C63B C64B C65B -179(2) . . . . ?
C63B C64B C65B C66B -173(3) . . . . ?
C64B C65B C66B C67B -154(3) . . . . ?
O14 C70 N3 C72 -5.8(6) . . . . ?
C71 C70 N3 C72 176.6(5) . . . . ?
O14 C70 N3 C73 171.8(5) . . . . ?
C71 C70 N3 C73 -5.8(7) . . . . ?
O18 C76 N4 C78 -3(2) . . . . ?
C77 C76 N4 C78 -176.0(19) . . . . ?
O18 C76 N4 C79 177.3(15) . . . . ?
C77 C76 N4 C79 5(2) . . . . ?
O2 C1 O1 Cu1 -4.8(4) . . . . ?
C2 C1 O1 Cu1 175.58(16) . . . . ?
O1 C1 O2 Cu2 -3.0(3) . . . . ?
C2 C1 O2 Cu2 176.57(16) . . . . ?
O5 C24 O4 Cu2 12.6(4) . . . 3_666 ?
C22 C24 O4 Cu2 -166.07(18) . . . 3_666 ?
O4 C24 O5 Cu1 -3.0(4) . . . 3_666 ?
C22 C24 O5 Cu1 175.70(18) . . . 3_666 ?
O7 C35 O6 Cu1 -14.2(4) . . . . ?
C36 C35 O6 Cu1 164.65(16) . . . . ?
O6 C35 O7 Cu2 5.0(4) . . . . ?
C36 C35 O7 Cu2 -173.78(15) . . . . ?
O10 C58 O9 Cu2 -1.9(4) . . . 3_666 ?
C56 C58 O9 Cu2 176.34(16) . . . 3_666 ?
O9 C58 O10 Cu1 11.5(4) . . . 3_666 ?
C56 C58 O10 Cu1 -166.68(16) . . . 3_666 ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMA/MeOH'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_prosp14mz030_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1038506'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Cage1'
_chemical_name_common            "MeOCage 1'"
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136.45 H149.05 Cu4 N16.15 O34.15'
_chemical_formula_weight         2815.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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                   22.7256(6)
_cell_length_b                   27.9980(6)
_cell_length_c                   23.4326(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.8800(10)
_cell_angle_gamma                90
_cell_volume                     14901.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9693
_cell_measurement_theta_min      3.0977
_cell_measurement_theta_max      66.7484

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             5880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.273
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'Apex2 v2014.1-0 (Bruker, 2014)'

_exptl_special_details           
;
The structure consists of well defined complex molecules, including a coordinated
water and DMF molecule, and heavily disordered solvent molecules located both within
the cavity of the complex molecules, and in between complexes in the crystal lattice.
Within the cavity are located mostly heavily disordered DMF molecules. For these, a
tentative model could be developed. All DMF molecules were restrained to have a
geometry similar to that of the not disordered coordinated DMF molecule. ADPs of
disordered DMF molecules were restrained using various commands of SHELXL (SIMU, RIGU,
and ISOR for most molecules. FLAT for one molecule). Subject to these conditions,
occupancy rates for the molecules refined to values between 0.549(5) and 0.139(8).
One of the DMF molecules was 1:1 disordered across a two fold axis.


Channels between complex molecules are occupied by unidentified solvate molecules other
than DMF (based on the channel shape, probably diethyl ether). No model could be devised
for these regions, and the content of the voids was instead corrected for using reverse
Fourier transform methods as implemented in the Squeeze algorithm of Platon. Two voids
of each 539 cubic Angstroms (ca 2 x 3.6% of the unit cell volume) were corrected for
139 electrons each (corresponding to 26.5 ether molecules per unit cell).

Reflections -1 1 1, 2 2 1, 0 2 1, 1 1 0 and 0 0 2 were affected by the beam stop and
were omitted from the refinement. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS Prospector CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53517
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.157
_diffrn_reflns_theta_max         66.911
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             13021
_reflns_number_gt                12202
_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.
;

_computing_data_collection       'Apex2 v2014.1-0 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+59.1573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13021
_refine_ls_number_parameters     1323
_refine_ls_number_restraints     2459
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.008
_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 0.28689(12) 0.46861(10) 0.47774(12) 0.0248(6) Uani 1 1 d . . . . .
C2 C 0.27722(13) 0.48416(11) 0.41668(12) 0.0271(6) Uani 1 1 d . . . . .
C3 C 0.28571(14) 0.53142(11) 0.40105(13) 0.0318(6) Uani 1 1 d . . . . .
H3 H 0.2960 0.5545 0.4293 0.038 Uiso 1 1 calc R U . . .
C4 C 0.27914(16) 0.54493(12) 0.34429(14) 0.0391(8) Uani 1 1 d . . . . .
H4 H 0.2856 0.5772 0.3336 0.047 Uiso 1 1 calc R U . . .
C5 C 0.26319(16) 0.51152(13) 0.30305(14) 0.0400(8) Uani 1 1 d . . . . .
H5 H 0.2589 0.5209 0.2642 0.048 Uiso 1 1 calc R U . . .
C6 C 0.25347(14) 0.46405(12) 0.31842(13) 0.0330(7) Uani 1 1 d . . . . .
C7 C 0.26101(13) 0.45036(11) 0.37539(12) 0.0296(6) Uani 1 1 d . . . . .
H7 H 0.2551 0.4180 0.3861 0.036 Uiso 1 1 calc R U . . .
C8 C 0.23568(15) 0.42935(12) 0.27541(13) 0.0369(7) Uani 1 1 d . . . . .
C9 C 0.21986(15) 0.40210(12) 0.23902(13) 0.0371(7) Uani 1 1 d . . . . .
C10 C 0.20150(15) 0.37075(12) 0.19326(13) 0.0353(7) Uani 1 1 d . . . . .
C11 C 0.20322(15) 0.38719(12) 0.13699(13) 0.0349(7) Uani 1 1 d . . . . .
H11 H 0.2173 0.4184 0.1295 0.042 Uiso 1 1 calc R U . . .
C12 C 0.18450(15) 0.35823(12) 0.09232(13) 0.0343(7) Uani 1 1 d . . . . .
C13 C 0.16391(15) 0.31252(12) 0.10352(13) 0.0347(7) Uani 1 1 d . . . . .
H13 H 0.1503 0.2928 0.0728 0.042 Uiso 1 1 calc R U . . .
C14 C 0.16307(16) 0.29532(12) 0.15927(13) 0.0369(7) Uani 1 1 d . . . . .
C15 C 0.18164(16) 0.32442(13) 0.20567(13) 0.0398(8) Uani 1 1 d . . . . .
C16 C 0.14315(17) 0.24766(13) 0.17027(14) 0.0431(8) Uani 1 1 d . . . . .
C17 C 0.12841(18) 0.20743(13) 0.18092(14) 0.0464(9) Uani 1 1 d . . . . .
C18 C 0.11409(18) 0.15948(13) 0.19694(14) 0.0438(8) Uani 1 1 d . . . . .
C19 C 0.13848(15) 0.14152(12) 0.24791(13) 0.0349(7) Uani 1 1 d . . . . .
H19 H 0.1647 0.1607 0.2704 0.042 Uiso 1 1 calc R U . . .
C20 C 0.12472(14) 0.09588(11) 0.26601(12) 0.0310(6) Uani 1 1 d . . . . .
C21 C 0.08618(17) 0.06763(13) 0.23364(14) 0.0423(8) Uani 1 1 d . . . . .
H21 H 0.0769 0.0363 0.2460 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0612(2) 0.08541(15) 0.18289(16) 0.0576(11) Uani 1 1 d . . . . .
H22 H 0.0344 0.0664 0.1608 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0755(2) 0.13075(15) 0.16473(16) 0.0590(11) Uani 1 1 d . . . . .
H23 H 0.0589 0.1425 0.1298 0.071 Uiso 1 1 calc R U . . .
C24 C 0.15128(13) 0.07825(10) 0.32177(12) 0.0273(6) Uani 1 1 d . . . . .
C25 C 0.2080(2) 0.41710(14) 0.02373(15) 0.0524(10) Uani 1 1 d . . . . .
H25A H 0.2091 0.4215 -0.0177 0.079 Uiso 1 1 calc R U . . .
H25B H 0.2480 0.4193 0.0405 0.079 Uiso 1 1 calc R U . . .
H25C H 0.1833 0.4420 0.0401 0.079 Uiso 1 1 calc R U . . .
C26 C 0.41522(13) 0.42176(10) 0.54868(12) 0.0268(6) Uani 1 1 d . . . . .
C27 C 0.47762(13) 0.41125(11) 0.53423(12) 0.0279(6) Uani 1 1 d . . . . .
C28 C 0.51873(13) 0.44861(11) 0.53630(13) 0.0311(6) Uani 1 1 d . . . . .
H28 H 0.5072 0.4796 0.5482 0.037 Uiso 1 1 calc R U . . .
C29 C 0.57603(13) 0.44023(12) 0.52106(14) 0.0346(7) Uani 1 1 d . . . . .
H29 H 0.6037 0.4656 0.5220 0.042 Uiso 1 1 calc R U . . .
C30 C 0.59323(14) 0.39542(12) 0.50454(14) 0.0348(7) Uani 1 1 d . . . . .
H30 H 0.6327 0.3902 0.4939 0.042 Uiso 1 1 calc R U . . .
C31 C 0.55308(13) 0.35711(12) 0.50320(13) 0.0331(7) Uani 1 1 d . . . . .
C32 C 0.49490(13) 0.36589(11) 0.51790(13) 0.0312(6) Uani 1 1 d . . . . .
H32 H 0.4670 0.3406 0.5167 0.037 Uiso 1 1 calc R U . . .
C33 C 0.57169(14) 0.31044(13) 0.48531(14) 0.0365(7) Uani 1 1 d . . . . .
C34 C 0.58895(14) 0.27262(13) 0.46848(14) 0.0369(7) Uani 1 1 d . . . . .
C35 C 0.60657(14) 0.22763(12) 0.44581(14) 0.0345(7) Uani 1 1 d . . . . .
C36 C 0.66622(13) 0.21731(11) 0.43875(13) 0.0295(6) Uani 1 1 d . . . . .
H36 H 0.6954 0.2402 0.4496 0.035 Uiso 1 1 calc R U . . .
C37 C 0.68284(13) 0.17387(11) 0.41604(13) 0.0298(6) Uani 1 1 d . . . . .
C38 C 0.64044(14) 0.14074(11) 0.39932(13) 0.0322(7) Uani 1 1 d . . . . .
H38 H 0.6521 0.1112 0.3832 0.039 Uiso 1 1 calc R U . . .
C39 C 0.58118(14) 0.15024(13) 0.40586(14) 0.0372(7) Uani 1 1 d . . . . .
C40 C 0.56277(15) 0.19424(14) 0.42982(17) 0.0469(9) Uani 1 1 d . . . . .
C41 C 0.53742(15) 0.11601(14) 0.38877(16) 0.0453(9) Uani 1 1 d . . . . .
C42 C 0.49833(15) 0.08923(15) 0.37430(17) 0.0475(9) Uani 1 1 d . . . . .
C43 C 0.45104(15) 0.05803(14) 0.35748(16) 0.0450(9) Uani 1 1 d . . . . .
C44 C 0.45989(18) 0.02162(18) 0.3186(2) 0.0662(14) Uani 1 1 d . . . . .
H44 H 0.4978 0.0167 0.3037 0.079 Uiso 1 1 calc R U . . .
C45 C 0.41338(19) -0.00763(19) 0.3014(2) 0.0709(15) Uani 1 1 d . . . . .
H45 H 0.4194 -0.0323 0.2744 0.085 Uiso 1 1 calc R U . . .
C46 C 0.35833(16) -0.00109(14) 0.32330(16) 0.0462(9) Uani 1 1 d . . . . .
H46 H 0.3266 -0.0211 0.3112 0.055 Uiso 1 1 calc R U . . .
C47 C 0.34950(13) 0.03450(11) 0.36270(13) 0.0314(6) Uani 1 1 d . . . . .
C48 C 0.39563(14) 0.06457(12) 0.37922(14) 0.0346(7) Uani 1 1 d . . . . .
H48 H 0.3892 0.0897 0.4055 0.042 Uiso 1 1 calc R U . . .
C49 C 0.28957(13) 0.04192(11) 0.38644(12) 0.0274(6) Uani 1 1 d . . . . .
C50 C 0.78435(15) 0.18578(14) 0.43975(19) 0.0482(9) Uani 1 1 d . . . . .
H50A H 0.8228 0.1712 0.4335 0.072 Uiso 1 1 calc R U . . .
H50B H 0.7761 0.1847 0.4805 0.072 Uiso 1 1 calc R U . . .
H50C H 0.7847 0.2191 0.4269 0.072 Uiso 1 1 calc R U . . .
N1 N 0.17987(19) 0.30775(13) 0.26058(12) 0.0644(11) Uani 1 1 d . . . . .
H1A H 0.1914 0.3262 0.2893 0.077 Uiso 1 1 calc R U . . .
H1B H 0.1673 0.2786 0.2672 0.077 Uiso 1 1 calc R U . . .
N2 N 0.50469(15) 0.20403(16) 0.4361(2) 0.0872(16) Uani 1 1 d . . . . .
H2A H 0.4939 0.2316 0.4503 0.105 Uiso 1 1 calc R U . . .
H2B H 0.4779 0.1827 0.4259 0.105 Uiso 1 1 calc R U . . .
O1 O 0.29880(9) 0.50117(7) 0.51366(8) 0.0254(4) Uani 1 1 d . . . . .
O2 O 0.28361(9) 0.42447(7) 0.48835(8) 0.0302(5) Uani 1 1 d . . . . .
O3 O 0.18389(13) 0.37116(9) 0.03596(9) 0.0471(6) Uani 1 1 d . . . . .
O4 O 0.18027(9) 0.10797(7) 0.35158(8) 0.0301(5) Uani 1 1 d . . . . .
O5 O 0.14180(9) 0.03531(7) 0.33468(8) 0.0306(5) Uani 1 1 d . . . . .
O6 O 0.40290(9) 0.46457(7) 0.55965(9) 0.0301(4) Uani 1 1 d . . . . .
O7 O 0.37974(9) 0.38709(7) 0.54879(9) 0.0307(4) Uani 1 1 d . . . . .
O8 O 0.73999(9) 0.16019(8) 0.40839(12) 0.0439(6) Uani 1 1 d . . . . .
O9 O 0.28132(9) 0.08053(7) 0.41281(9) 0.0309(5) Uani 1 1 d . . . . .
O10 O 0.25221(9) 0.00918(7) 0.37791(9) 0.0284(4) Uani 1 1 d . . . . .
O11 O 0.34456(9) 0.56175(7) 0.61241(8) 0.0277(4) Uani 1 1 d D . . . .
C51 C 0.35186(14) 0.57456(11) 0.66282(13) 0.0329(7) Uani 1 1 d D . . . .
H51 H 0.3560 0.5502 0.6909 0.040 Uiso 1 1 calc R U . . .
N3 N 0.35434(13) 0.61921(10) 0.68049(11) 0.0382(6) Uani 1 1 d D . . . .
C52 C 0.34664(19) 0.65882(12) 0.64076(16) 0.0479(9) Uani 1 1 d D . . . .
H52A H 0.3402 0.6464 0.6020 0.072 Uiso 1 1 calc R U . . .
H52B H 0.3820 0.6789 0.6422 0.072 Uiso 1 1 calc R U . . .
H52C H 0.3125 0.6779 0.6513 0.072 Uiso 1 1 calc R U . . .
C53 C 0.3641(2) 0.63154(15) 0.74040(15) 0.0544(10) Uani 1 1 d D . . . .
H53A H 0.3989 0.6522 0.7446 0.082 Uiso 1 1 calc R U . . .
H53B H 0.3705 0.6023 0.7628 0.082 Uiso 1 1 calc R U . . .
H53C H 0.3296 0.6484 0.7542 0.082 Uiso 1 1 calc R U . . .
O12 O 0.26949(15) 0.32644(9) 0.55433(14) 0.0665(9) Uani 1 1 d D . . . .
H12A H 0.2654 0.3013 0.5756 0.100 Uiso 0.5 1 d DR U P A 1
H12B H 0.2353 0.3283 0.5378 0.100 Uiso 0.5 1 d DR U P A 1
H12C H 0.2497 0.3033 0.5679 0.100 Uiso 0.5 1 d DR U P B 2
H12D H 0.2952 0.3137 0.5343 0.100 Uiso 0.5 1 d DR U P B 2
O13 O 0.2521(5) 0.2091(3) 0.3322(4) 0.132(4) Uani 0.549(5) 1 d D U P C 1
C54 C 0.2858(6) 0.1754(4) 0.3171(4) 0.110(4) Uani 0.549(5) 1 d D U P C 1
H54 H 0.2949 0.1503 0.3432 0.132 Uiso 0.549(5) 1 calc R U P C 1
N4 N 0.3080(5) 0.1748(4) 0.2666(3) 0.080(2) Uani 0.549(5) 1 d D U P C 1
C55 C 0.2960(6) 0.2121(5) 0.2254(5) 0.090(4) Uani 0.549(5) 1 d D U P C 1
H55A H 0.3306 0.2169 0.2021 0.135 Uiso 0.549(5) 1 calc R U P C 1
H55B H 0.2871 0.2419 0.2454 0.135 Uiso 0.549(5) 1 calc R U P C 1
H55C H 0.2622 0.2030 0.2008 0.135 Uiso 0.549(5) 1 calc R U P C 1
C56 C 0.3339(11) 0.1302(5) 0.2466(7) 0.170(10) Uani 0.549(5) 1 d D U P C 1
H56A H 0.3094 0.1172 0.2152 0.256 Uiso 0.549(5) 1 calc R U P C 1
H56B H 0.3361 0.1072 0.2781 0.256 Uiso 0.549(5) 1 calc R U P C 1
H56C H 0.3736 0.1365 0.2333 0.256 Uiso 0.549(5) 1 calc R U P C 1
O13B O 0.3956(4) 0.1815(3) 0.3562(4) 0.099(3) Uani 0.451(5) 1 d D U P C 2
C54B C 0.3682(7) 0.2067(5) 0.3209(6) 0.114(5) Uani 0.451(5) 1 d D U P C 2
H54B H 0.3753 0.2400 0.3243 0.137 Uiso 0.451(5) 1 calc R U P C 2
N4B N 0.3309(6) 0.1946(5) 0.2796(5) 0.092(4) Uani 0.451(5) 1 d D U P C 2
C55B C 0.3134(9) 0.1444(6) 0.2703(8) 0.107(5) Uani 0.451(5) 1 d D U P C 2
H55D H 0.2925 0.1414 0.2333 0.160 Uiso 0.451(5) 1 calc R U P C 2
H55E H 0.2875 0.1343 0.3007 0.160 Uiso 0.451(5) 1 calc R U P C 2
H55F H 0.3486 0.1241 0.2709 0.160 Uiso 0.451(5) 1 calc R U P C 2
C56B C 0.3093(15) 0.2313(8) 0.2412(13) 0.202(16) Uani 0.451(5) 1 d D U P C 2
H56D H 0.3364 0.2350 0.2098 0.303 Uiso 0.451(5) 1 calc R U P C 2
H56E H 0.3066 0.2616 0.2620 0.303 Uiso 0.451(5) 1 calc R U P C 2
H56F H 0.2702 0.2224 0.2258 0.303 Uiso 0.451(5) 1 calc R U P C 2
O14 O 0.0443(7) 0.2541(4) 0.4561(6) 0.193(8) Uani 0.549(5) 1 d D U P C 1
C57 C 0.0238(8) 0.2611(9) 0.4068(8) 0.142(8) Uani 0.549(5) 1 d D U P C 1
H57 H -0.0108 0.2795 0.3994 0.170 Uiso 0.549(5) 1 calc R U P C 1
N5 N 0.0531(6) 0.2414(5) 0.3661(5) 0.103(5) Uani 0.549(5) 1 d D U P C 1
C58 C 0.1117(7) 0.2226(6) 0.3765(8) 0.155(7) Uani 0.549(5) 1 d D U P C 1
H58A H 0.1377 0.2343 0.3470 0.233 Uiso 0.549(5) 1 calc R U P C 1
H58B H 0.1104 0.1876 0.3755 0.233 Uiso 0.549(5) 1 calc R U P C 1
H58C H 0.1266 0.2332 0.4141 0.233 Uiso 0.549(5) 1 calc R U P C 1
C59 C 0.0348(5) 0.2361(6) 0.3099(4) 0.135(6) Uani 0.549(5) 1 d D U P C 1
H59A H 0.0678 0.2426 0.2852 0.202 Uiso 0.549(5) 1 calc R U P C 1
H59B H 0.0028 0.2586 0.3011 0.202 Uiso 0.549(5) 1 calc R U P C 1
H59C H 0.0208 0.2034 0.3035 0.202 Uiso 0.549(5) 1 calc R U P C 1
O14B O 0.1448(9) 0.2353(7) 0.3419(9) 0.172(10) Uani 0.313(8) 1 d D U P D 2
C57B C 0.1075(11) 0.2587(9) 0.3706(15) 0.156(10) Uani 0.313(8) 1 d D U P D 2
H57B H 0.1143 0.2914 0.3797 0.187 Uiso 0.313(8) 1 calc R U P D 2
N5B N 0.0591(9) 0.2370(7) 0.3875(12) 0.118(8) Uani 0.313(8) 1 d D U P D 2
C58B C 0.0572(9) 0.1936(7) 0.3535(12) 0.155(11) Uani 0.313(8) 1 d D U P D 2
H58D H 0.0651 0.2013 0.3137 0.233 Uiso 0.313(8) 1 calc R U P D 2
H58E H 0.0181 0.1790 0.3556 0.233 Uiso 0.313(8) 1 calc R U P D 2
H58F H 0.0871 0.1711 0.3684 0.233 Uiso 0.313(8) 1 calc R U P D 2
C59B C 0.0038(9) 0.2574(9) 0.3996(10) 0.081(7) Uani 0.313(8) 1 d D U P D 2
H59D H 0.0024 0.2905 0.3859 0.122 Uiso 0.313(8) 1 calc R U P D 2
H59E H -0.0017 0.2569 0.4409 0.122 Uiso 0.313(8) 1 calc R U P D 2
H59F H -0.0276 0.2389 0.3804 0.122 Uiso 0.313(8) 1 calc R U P D 2
O15 O 0.1390(10) 0.3656(6) 0.3754(8) 0.121(6) Uani 0.358(8) 1 d D U P E 1
C60 C 0.1218(10) 0.4071(6) 0.3742(9) 0.113(6) Uani 0.358(8) 1 d D U P E 1
H60 H 0.0978 0.4123 0.3408 0.135 Uiso 0.358(8) 1 calc R U P E 1
N6 N 0.1259(17) 0.4462(6) 0.4039(7) 0.145(9) Uani 0.358(8) 1 d D U P E 1
C61 C 0.1309(7) 0.4490(7) 0.4659(5) 0.091(5) Uani 0.358(8) 1 d D U P E 1
H61A H 0.1029 0.4726 0.4796 0.136 Uiso 0.358(8) 1 calc R U P E 1
H61B H 0.1711 0.4585 0.4775 0.136 Uiso 0.358(8) 1 calc R U P E 1
H61C H 0.1222 0.4177 0.4823 0.136 Uiso 0.358(8) 1 calc R U P E 1
C62 C 0.1133(8) 0.4930(6) 0.3799(8) 0.100(6) Uani 0.358(8) 1 d D U P E 1
H62A H 0.1371 0.4980 0.3462 0.149 Uiso 0.358(8) 1 calc R U P E 1
H62B H 0.1229 0.5176 0.4084 0.149 Uiso 0.358(8) 1 calc R U P E 1
H62C H 0.0714 0.4950 0.3687 0.149 Uiso 0.358(8) 1 calc R U P E 1
O15B O 0.1454(11) 0.3599(8) 0.4220(9) 0.097(6) Uani 0.229(8) 1 d D U P F 2
C60B C 0.1336(17) 0.4017(8) 0.4369(13) 0.131(8) Uani 0.229(8) 1 d D U P F 2
H60B H 0.1326 0.4048 0.4773 0.157 Uiso 0.229(8) 1 calc R U P F 2
N6B N 0.1225(12) 0.4417(6) 0.4114(7) 0.065(5) Uani 0.229(8) 1 d D U P F 2
C61B C 0.1070(15) 0.4428(12) 0.3508(8) 0.117(10) Uani 0.229(8) 1 d D U P F 2
H61D H 0.1050 0.4101 0.3360 0.176 Uiso 0.229(8) 1 calc R U P F 2
H61E H 0.1369 0.4607 0.3305 0.176 Uiso 0.229(8) 1 calc R U P F 2
H61F H 0.0686 0.4583 0.3449 0.176 Uiso 0.229(8) 1 calc R U P F 2
C62B C 0.1019(16) 0.4872(9) 0.4345(13) 0.120(10) Uani 0.229(8) 1 d D U P F 2
H62D H 0.1118 0.5132 0.4086 0.180 Uiso 0.229(8) 1 calc R U P F 2
H62E H 0.1210 0.4928 0.4720 0.180 Uiso 0.229(8) 1 calc R U P F 2
H62F H 0.0591 0.4859 0.4385 0.180 Uiso 0.229(8) 1 calc R U P F 2
O15C O 0.2705(9) 0.3250(10) 0.3539(10) 0.094(7) Uani 0.163(7) 1 d D U P G 6
C60C C 0.2213(8) 0.3254(9) 0.3776(7) 0.046(6) Uani 0.163(7) 1 d D U P G 6
H60C H 0.2173 0.2957 0.3967 0.055 Uiso 0.163(7) 1 calc R U P G 6
N6C N 0.1741(9) 0.3501(12) 0.3862(13) 0.103(9) Uani 0.163(7) 1 d D U P G 6
C61C C 0.1150(10) 0.3367(15) 0.3645(11) 0.170(17) Uani 0.163(7) 1 d D U P G 6
H61G H 0.1182 0.3120 0.3351 0.256 Uiso 0.163(7) 1 calc R U P G 6
H61H H 0.0952 0.3649 0.3479 0.256 Uiso 0.163(7) 1 calc R U P G 6
H61I H 0.0920 0.3244 0.3959 0.256 Uiso 0.163(7) 1 calc R U P G 6
C62C C 0.1630(14) 0.3762(13) 0.4391(14) 0.125(12) Uani 0.163(7) 1 d D U P G 6
H62G H 0.1215 0.3856 0.4394 0.187 Uiso 0.163(7) 1 calc R U P G 6
H62H H 0.1879 0.4047 0.4412 0.187 Uiso 0.163(7) 1 calc R U P G 6
H62I H 0.1722 0.3556 0.4720 0.187 Uiso 0.163(7) 1 calc R U P G 6
O15D O 0.1421(10) 0.3297(9) 0.5308(9) 0.061(7) Uani 0.139(8) 1 d D U P H 7
C60D C 0.137(3) 0.3581(14) 0.4882(13) 0.107(10) Uani 0.139(8) 1 d D U P H 7
H60D H 0.1257 0.3901 0.4949 0.129 Uiso 0.139(8) 1 calc R U P H 7
N6D N 0.148(2) 0.3452(16) 0.4349(12) 0.103(9) Uani 0.139(8) 1 d D U P H 7
C61D C 0.172(3) 0.2973(17) 0.428(2) 0.135(14) Uani 0.139(8) 1 d D U P H 7
H61J H 0.1424 0.2774 0.4077 0.202 Uiso 0.139(8) 1 calc R U P H 7
H61K H 0.1812 0.2834 0.4655 0.202 Uiso 0.139(8) 1 calc R U P H 7
H61L H 0.2076 0.2988 0.4057 0.202 Uiso 0.139(8) 1 calc R U P H 7
C62D C 0.116(3) 0.365(2) 0.3863(17) 0.097(13) Uani 0.139(8) 1 d D U P H 7
H62J H 0.1339 0.3535 0.3511 0.145 Uiso 0.139(8) 1 calc R U P H 7
H62K H 0.1186 0.3998 0.3877 0.145 Uiso 0.139(8) 1 calc R U P H 7
H62L H 0.0752 0.3548 0.3870 0.145 Uiso 0.139(8) 1 calc R U P H 7
O15E O 0.1810(17) 0.2615(11) 0.5381(15) 0.250(16) Uani 0.295(9) 1 d D U P I 8
C60E C 0.1548(8) 0.3014(10) 0.5335(11) 0.126(9) Uani 0.295(9) 1 d D U P I 8
H60E H 0.1309 0.3104 0.5642 0.151 Uiso 0.295(9) 1 calc R U P I 8
N6E N 0.1573(11) 0.3312(10) 0.4911(11) 0.152(8) Uani 0.295(9) 1 d D U P I 8
C61E C 0.1967(14) 0.3262(12) 0.4438(13) 0.162(10) Uani 0.295(9) 1 d D U P I 8
H61M H 0.2330 0.3103 0.4572 0.244 Uiso 0.295(9) 1 calc R U P I 8
H61N H 0.2061 0.3578 0.4287 0.244 Uiso 0.295(9) 1 calc R U P I 8
H61O H 0.1775 0.3070 0.4136 0.244 Uiso 0.295(9) 1 calc R U P I 8
C62E C 0.1134(13) 0.3691(10) 0.4829(13) 0.145(10) Uani 0.295(9) 1 d D U P I 8
H62M H 0.1329 0.4002 0.4846 0.217 Uiso 0.295(9) 1 calc R U P I 8
H62N H 0.0846 0.3671 0.5131 0.217 Uiso 0.295(9) 1 calc R U P I 8
H62O H 0.0932 0.3651 0.4456 0.217 Uiso 0.295(9) 1 calc R U P I 8
O16 O 0.5222(6) 0.2977(4) 0.2778(6) 0.155(4) Uani 0.5 1 d D U P J -1
C63 C 0.5198(9) 0.2527(5) 0.2797(7) 0.132(5) Uani 0.5 1 d D U P J -1
H63 H 0.5385 0.2380 0.3120 0.158 Uiso 0.5 1 calc R U P J -1
N7 N 0.4944(13) 0.2240(4) 0.2420(10) 0.115(4) Uani 0.5 1 d D U P J -1
C64 C 0.4561(11) 0.2441(7) 0.1962(8) 0.190(10) Uani 0.5 1 d D U P J -1
H64A H 0.4737 0.2736 0.1821 0.285 Uiso 0.5 1 calc R U P J -1
H64B H 0.4173 0.2511 0.2112 0.285 Uiso 0.5 1 calc R U P J -1
H64C H 0.4520 0.2210 0.1650 0.285 Uiso 0.5 1 calc R U P J -1
C65 C 0.4837(9) 0.1732(4) 0.2434(12) 0.126(6) Uani 0.5 1 d D U P J -1
H65A H 0.4501 0.1654 0.2178 0.189 Uiso 0.5 1 calc R U P J -1
H65B H 0.4749 0.1636 0.2824 0.189 Uiso 0.5 1 calc R U P J -1
H65C H 0.5187 0.1562 0.2311 0.189 Uiso 0.5 1 calc R U P J -1
O17 O 0.4294(7) 0.3074(5) 0.3865(7) 0.104(5) Uani 0.288(8) 1 d D U P K 1
C66 C 0.4076(10) 0.3483(6) 0.3943(12) 0.118(8) Uani 0.288(8) 1 d D U P K 1
H66 H 0.3694 0.3524 0.4087 0.142 Uiso 0.288(8) 1 calc R U P K 1
N8 N 0.4414(7) 0.3853(5) 0.3810(7) 0.069(4) Uani 0.288(8) 1 d D U P K 1
C67 C 0.4934(7) 0.3716(7) 0.3528(7) 0.063(4) Uani 0.288(8) 1 d D U P K 1
H67A H 0.4846 0.3445 0.3275 0.094 Uiso 0.288(8) 1 calc R U P K 1
H67B H 0.5239 0.3624 0.3813 0.094 Uiso 0.288(8) 1 calc R U P K 1
H67C H 0.5075 0.3985 0.3302 0.094 Uiso 0.288(8) 1 calc R U P K 1
C68 C 0.4224(11) 0.4341(6) 0.3878(9) 0.077(6) Uani 0.288(8) 1 d D U P K 1
H68A H 0.3887 0.4404 0.3617 0.115 Uiso 0.288(8) 1 calc R U P K 1
H68B H 0.4548 0.4557 0.3790 0.115 Uiso 0.288(8) 1 calc R U P K 1
H68C H 0.4109 0.4392 0.4272 0.115 Uiso 0.288(8) 1 calc R U P K 1
O17B O 0.4960(7) 0.4254(7) 0.2830(6) 0.117(6) Uani 0.321(9) 1 d D U P L -2
C66B C 0.4864(8) 0.4184(6) 0.3354(6) 0.077(4) Uani 0.321(9) 1 d D U P L -2
H66B H 0.5098 0.4399 0.3578 0.092 Uiso 0.321(9) 1 calc R U P L -2
N8B N 0.4557(10) 0.3920(7) 0.3689(11) 0.121(8) Uani 0.321(9) 1 d D U P L -2
C67B C 0.4664(11) 0.3405(7) 0.3716(10) 0.125(8) Uani 0.321(9) 1 d D U P L -2
H67D H 0.4646 0.3272 0.3329 0.188 Uiso 0.321(9) 1 calc R U P L -2
H67E H 0.4363 0.3254 0.3945 0.188 Uiso 0.321(9) 1 calc R U P L -2
H67F H 0.5054 0.3345 0.3892 0.188 Uiso 0.321(9) 1 calc R U P L -2
C68B C 0.3995(9) 0.4041(11) 0.3930(10) 0.118(8) Uani 0.321(9) 1 d D U P L -2
H68D H 0.3762 0.4232 0.3654 0.177 Uiso 0.321(9) 1 calc R U P L -2
H68E H 0.4062 0.4224 0.4282 0.177 Uiso 0.321(9) 1 calc R U P L -2
H68F H 0.3780 0.3747 0.4015 0.177 Uiso 0.321(9) 1 calc R U P L -2
O17C O 0.3679(13) 0.3281(12) 0.4139(14) 0.196(11) Uani 0.276(8) 1 d D U P M 3
C66C C 0.3279(11) 0.3033(12) 0.4385(12) 0.139(9) Uani 0.276(8) 1 d D U P M 3
H66C H 0.3343 0.2933 0.4770 0.167 Uiso 0.276(8) 1 calc R U P M 3
N8C N 0.2778(10) 0.2914(8) 0.4106(11) 0.146(8) Uani 0.276(8) 1 d D U P M 3
C67C C 0.2783(16) 0.2460(7) 0.3815(14) 0.26(3) Uani 0.276(8) 1 d D U P M 3
H67G H 0.2399 0.2405 0.3624 0.394 Uiso 0.276(8) 1 calc R U P M 3
H67H H 0.2864 0.2205 0.4093 0.394 Uiso 0.276(8) 1 calc R U P M 3
H67I H 0.3091 0.2462 0.3531 0.394 Uiso 0.276(8) 1 calc R U P M 3
C68C C 0.2380(9) 0.3239(6) 0.3845(7) 0.097(8) Uani 0.276(8) 1 d D U P M 3
H68G H 0.2550 0.3367 0.3498 0.146 Uiso 0.276(8) 1 calc R U P M 3
H68H H 0.2303 0.3501 0.4110 0.146 Uiso 0.276(8) 1 calc R U P M 3
H68I H 0.2010 0.3074 0.3745 0.146 Uiso 0.276(8) 1 calc R U P M 3
O17D O 0.4084(7) 0.2609(7) 0.4752(9) 0.128(7) Uani 0.291(7) 1 d D U P G 6
C66D C 0.3679(10) 0.2855(9) 0.4559(8) 0.102(7) Uani 0.291(7) 1 d D U P G 6
H66D H 0.3444 0.3016 0.4827 0.123 Uiso 0.291(7) 1 calc R U P G 6
N8D N 0.3536(9) 0.2919(7) 0.4004(7) 0.099(5) Uani 0.291(7) 1 d D U P G 6
C67D C 0.3810(14) 0.2672(11) 0.3542(11) 0.163(13) Uani 0.291(7) 1 d D U P G 6
H67J H 0.3534 0.2655 0.3213 0.245 Uiso 0.291(7) 1 calc R U P G 6
H67K H 0.3918 0.2348 0.3664 0.245 Uiso 0.291(7) 1 calc R U P G 6
H67L H 0.4164 0.2846 0.3435 0.245 Uiso 0.291(7) 1 calc R U P G 6
C68D C 0.3060(9) 0.3223(9) 0.3838(11) 0.136(8) Uani 0.291(7) 1 d D U P G 6
H68J H 0.3076 0.2899 0.3995 0.203 Uiso 0.291(7) 1 calc R U P G 6
H68K H 0.3006 0.3452 0.4148 0.203 Uiso 0.291(7) 1 calc R U P G 6
H68L H 0.3429 0.3293 0.3649 0.203 Uiso 0.291(7) 1 calc R U P G 6
O17E O 0.5155(6) 0.4576(4) 0.2555(8) 0.094(5) Uani 0.353(8) 1 d D U P N -5
C66E C 0.5050(12) 0.4663(10) 0.3060(9) 0.170(10) Uani 0.353(8) 1 d D U P N -5
H66E H 0.5208 0.4960 0.3189 0.204 Uiso 0.353(8) 1 calc R U P N -5
N8E N 0.4773(9) 0.4436(7) 0.3448(7) 0.165(8) Uani 0.353(8) 1 d D U P N -5
C67E C 0.5061(8) 0.4047(9) 0.3725(10) 0.119(7) Uani 0.353(8) 1 d D U P N -5
H67M H 0.5365 0.3920 0.3479 0.179 Uiso 0.353(8) 1 calc R U P N -5
H67N H 0.4774 0.3796 0.3802 0.179 Uiso 0.353(8) 1 calc R U P N -5
H67O H 0.5245 0.4156 0.4086 0.179 Uiso 0.353(8) 1 calc R U P N -5
C68E C 0.4194(9) 0.4530(10) 0.3641(12) 0.141(9) Uani 0.353(8) 1 d D U P N -5
H68M H 0.3955 0.4671 0.3329 0.211 Uiso 0.353(8) 1 calc R U P N -5
H68N H 0.4218 0.4752 0.3964 0.211 Uiso 0.353(8) 1 calc R U P N -5
H68O H 0.4013 0.4230 0.3762 0.211 Uiso 0.353(8) 1 calc R U P N -5
Cu1 Cu 0.29721(2) 0.39876(2) 0.56622(2) 0.02300(12) Uani 1 1 d . . . . .
Cu2 Cu 0.32843(2) 0.48777(2) 0.59145(2) 0.02166(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.263(4) . ?
C1 O1 1.264(3) . ?
C1 C2 1.505(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.394(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(4) . ?
C6 C8 1.448(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.191(5) . ?
C9 C10 1.437(4) . ?
C10 C11 1.398(4) . ?
C10 C15 1.407(5) . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 O3 1.369(4) . ?
C12 C13 1.391(4) . ?
C13 C14 1.393(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(5) . ?
C14 C16 1.435(5) . ?
C15 N1 1.371(4) . ?
C16 C17 1.204(5) . ?
C17 C18 1.434(5) . ?
C18 C23 1.393(5) . ?
C18 C19 1.394(4) . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 C24 1.504(4) . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 O4 1.259(4) . ?
C24 O5 1.260(4) . ?
C25 O3 1.431(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O6 1.259(4) . ?
C26 O7 1.262(4) . ?
C26 C27 1.498(4) . ?
C27 C32 1.387(4) . ?
C27 C28 1.402(4) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.373(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(4) . ?
C31 C33 1.440(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.200(5) . ?
C34 C35 1.429(5) . ?
C35 C36 1.401(4) . ?
C35 C40 1.407(5) . ?
C36 C37 1.385(4) . ?
C36 H36 0.9500 . ?
C37 O8 1.372(4) . ?
C37 C38 1.385(4) . ?
C38 C39 1.386(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.422(5) . ?
C39 C41 1.429(5) . ?
C40 N2 1.361(5) . ?
C41 C42 1.203(5) . ?
C42 C43 1.430(5) . ?
C43 C48 1.386(5) . ?
C43 C44 1.386(5) . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(4) . ?
C47 C49 1.502(4) . ?
C48 H48 0.9500 . ?
C49 O10 1.261(4) . ?
C49 O9 1.262(4) . ?
C50 O8 1.422(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
O1 Cu2 1.9586(19) . ?
O2 Cu1 1.977(2) . ?
O4 Cu1 1.986(2) 7_556 ?
O5 Cu2 1.948(2) 7_556 ?
O6 Cu2 1.981(2) . ?
O7 Cu1 1.960(2) . ?
O9 Cu1 1.954(2) 7_556 ?
O10 Cu2 1.992(2) 7_556 ?
O11 C51 1.240(4) . ?
O11 Cu2 2.1575(19) . ?
C51 N3 1.317(4) . ?
C51 H51 0.9500 . ?
N3 C52 1.455(4) . ?
N3 C53 1.456(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O12 Cu1 2.136(2) . ?
O12 H12A 0.8688 . ?
O12 H12B 0.8584 . ?
O12 H12C 0.8560 . ?
O12 H12D 0.8405 . ?
O13 C54 1.273(12) . ?
C54 N4 1.303(11) . ?
C54 H54 0.9500 . ?
N4 C55 1.442(10) . ?
N4 C56 1.462(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O13B C54B 1.239(12) . ?
C54B N4B 1.309(12) . ?
C54B H54B 0.9500 . ?
N4B C56B 1.441(13) . ?
N4B C55B 1.476(13) . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
O14 C57 1.246(14) . ?
C57 N5 1.305(13) . ?
C57 H57 0.9500 . ?
N5 C59 1.376(12) . ?
N5 C58 1.443(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O14B C57B 1.281(15) . ?
C57B N5B 1.327(15) . ?
C57B H57B 0.9500 . ?
N5B C59B 1.418(14) . ?
N5B C58B 1.455(15) . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
O15 C60 1.226(14) . ?
C60 N6 1.299(14) . ?
C60 H60 0.9500 . ?
N6 C62 1.449(14) . ?
N6 C61 1.456(14) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O15B C60B 1.253(15) . ?
C60B N6B 1.291(14) . ?
C60B H60B 0.9500 . ?
N6B C61B 1.452(15) . ?
N6B C62B 1.466(14) . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
O15C C68D 1.06(3) . ?
O15C C60C 1.264(15) . ?
C60C N6C 1.298(15) . ?
C60C C68D 1.928(18) . ?
C60C H60C 0.9500 . ?
N6C C62C 1.467(15) . ?
N6C C61C 1.471(15) . ?
C61C H61G 0.9800 . ?
C61C H61H 0.9800 . ?
C61C H61I 0.9800 . ?
C62C H62G 0.9800 . ?
C62C H62H 0.9800 . ?
C62C H62I 0.9800 . ?
O15D C60D 1.276(16) . ?
C60D N6D 1.330(16) . ?
C60D H60D 0.9500 . ?
N6D C62D 1.439(16) . ?
N6D C61D 1.455(16) . ?
C61D H61J 0.9800 . ?
C61D H61K 0.9800 . ?
C61D H61L 0.9800 . ?
C62D H62J 0.9800 . ?
C62D H62K 0.9800 . ?
C62D H62L 0.9800 . ?
O15E C60E 1.268(15) . ?
C60E N6E 1.300(14) . ?
C60E H60E 0.9500 . ?
N6E C61E 1.455(15) . ?
N6E C62E 1.464(15) . ?
C61E H61M 0.9800 . ?
C61E H61N 0.9800 . ?
C61E H61O 0.9800 . ?
C62E H62M 0.9800 . ?
C62E H62N 0.9800 . ?
C62E H62O 0.9800 . ?
O16 C63 1.260(13) . ?
C63 N7 1.316(13) . ?
C63 H63 0.9500 . ?
N7 C65 1.443(12) . ?
N7 C64 1.469(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O17 C66 1.262(15) . ?
C66 N8 1.334(14) . ?
C66 H66 0.9500 . ?
N8 C67 1.425(13) . ?
N8 C68 1.441(13) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O17B C66B 1.268(13) . ?
C66B N8B 1.300(14) . ?
C66B H66B 0.9500 . ?
N8B C68B 1.454(14) . ?
N8B C67B 1.461(15) . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
O17C C66C 1.296(16) . ?
C66C N8C 1.336(14) . ?
C66C H66C 0.9500 . ?
N8C C68C 1.408(14) . ?
N8C C67C 1.443(15) . ?
C67C H67G 0.9800 . ?
C67C H67H 0.9800 . ?
C67C H67I 0.9800 . ?
C68C H68G 0.9800 . ?
C68C H68H 0.9800 . ?
C68C H68I 0.9800 . ?
O17D C66D 1.225(14) . ?
C66D N8D 1.343(14) . ?
C66D H66D 0.9500 . ?
N8D C68D 1.421(14) . ?
N8D C67D 1.442(14) . ?
C67D H67J 0.9800 . ?
C67D H67K 0.9800 . ?
C67D H67L 0.9800 . ?
C68D H68J 0.9800 . ?
C68D H68K 0.9800 . ?
C68D H68L 0.9800 . ?
O17E C66E 1.238(15) . ?
C66E N8E 1.292(14) . ?
C66E H66E 0.9500 . ?
N8E C67E 1.418(15) . ?
N8E C68E 1.428(14) . ?
C67E H67M 0.9800 . ?
C67E H67N 0.9800 . ?
C67E H67O 0.9800 . ?
C68E H68M 0.9800 . ?
C68E H68N 0.9800 . ?
C68E H68O 0.9800 . ?
Cu1 O9 1.955(2) 7_556 ?
Cu1 O4 1.986(2) 7_556 ?
Cu1 Cu2 2.6526(5) . ?
Cu2 O5 1.948(2) 7_556 ?
Cu2 O10 1.992(2) 7_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 126.0(3) . . ?
O2 C1 C2 117.5(2) . . ?
O1 C1 C2 116.5(2) . . ?
C3 C2 C7 120.0(3) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 119.4(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 C8 120.3(3) . . ?
C5 C6 C8 120.1(3) . . ?
C6 C7 C2 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C6 177.6(4) . . ?
C8 C9 C10 177.5(4) . . ?
C11 C10 C15 121.2(3) . . ?
C11 C10 C9 119.1(3) . . ?
C15 C10 C9 119.7(3) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
O3 C12 C11 124.7(3) . . ?
O3 C12 C13 115.6(3) . . ?
C11 C12 C13 119.7(3) . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 C16 120.3(3) . . ?
C15 C14 C16 119.1(3) . . ?
N1 C15 C10 121.8(3) . . ?
N1 C15 C14 120.6(3) . . ?
C10 C15 C14 117.6(3) . . ?
C17 C16 C14 177.3(4) . . ?
C16 C17 C18 175.8(4) . . ?
C23 C18 C19 118.8(3) . . ?
C23 C18 C17 122.9(3) . . ?
C19 C18 C17 118.3(3) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 C24 118.7(3) . . ?
C21 C20 C24 121.1(3) . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 120.9(3) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
O4 C24 O5 126.0(3) . . ?
O4 C24 C20 116.9(3) . . ?
O5 C24 C20 117.0(3) . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 O7 125.8(3) . . ?
O6 C26 C27 116.8(3) . . ?
O7 C26 C27 117.3(3) . . ?
C32 C27 C28 119.9(3) . . ?
C32 C27 C26 121.4(3) . . ?
C28 C27 C26 118.7(3) . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 118.5(3) . . ?
C32 C31 C33 121.3(3) . . ?
C30 C31 C33 120.1(3) . . ?
C27 C32 C31 120.5(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C31 176.7(4) . . ?
C33 C34 C35 176.4(4) . . ?
C36 C35 C40 120.7(3) . . ?
C36 C35 C34 120.6(3) . . ?
C40 C35 C34 118.7(3) . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O8 C37 C38 115.4(3) . . ?
O8 C37 C36 124.5(3) . . ?
C38 C37 C36 120.1(3) . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 C41 120.7(3) . . ?
C40 C39 C41 118.7(3) . . ?
N2 C40 C35 121.2(3) . . ?
N2 C40 C39 121.1(3) . . ?
C35 C40 C39 117.8(3) . . ?
C42 C41 C39 176.3(4) . . ?
C41 C42 C43 178.9(4) . . ?
C48 C43 C44 119.5(3) . . ?
C48 C43 C42 120.1(3) . . ?
C44 C43 C42 120.4(3) . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 C49 120.1(3) . . ?
C48 C47 C49 119.9(3) . . ?
C43 C48 C47 120.3(3) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
O10 C49 O9 126.2(3) . . ?
O10 C49 C47 117.0(3) . . ?
O9 C49 C47 116.8(3) . . ?
O8 C50 H50A 109.5 . . ?
O8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C15 N1 H1A 120.0 . . ?
C15 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C40 N2 H2A 120.0 . . ?
C40 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1 O1 Cu2 122.77(18) . . ?
C1 O2 Cu1 121.97(18) . . ?
C12 O3 C25 116.0(2) . . ?
C24 O4 Cu1 126.11(18) . 7_556 ?
C24 O5 Cu2 118.21(19) . 7_556 ?
C26 O6 Cu2 125.95(19) . . ?
C26 O7 Cu1 119.22(19) . . ?
C37 O8 C50 116.7(3) . . ?
C49 O9 Cu1 121.91(18) . 7_556 ?
C49 O10 Cu2 122.29(19) . 7_556 ?
C51 O11 Cu2 120.72(19) . . ?
O11 C51 N3 125.2(3) . . ?
O11 C51 H51 117.4 . . ?
N3 C51 H51 117.4 . . ?
C51 N3 C52 121.3(3) . . ?
C51 N3 C53 122.1(3) . . ?
C52 N3 C53 116.6(3) . . ?
N3 C52 H52A 109.5 . . ?
N3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Cu1 O12 H12A 136.9 . . ?
Cu1 O12 H12B 105.1 . . ?
H12A O12 H12B 101.4 . . ?
Cu1 O12 H12C 145.7 . . ?
Cu1 O12 H12D 105.5 . . ?
H12C O12 H12D 105.7 . . ?
O13 C54 N4 121.2(11) . . ?
O13 C54 H54 119.4 . . ?
N4 C54 H54 119.4 . . ?
C54 N4 C55 121.8(11) . . ?
C54 N4 C56 118.3(10) . . ?
C55 N4 C56 118.3(9) . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O13B C54B N4B 130.2(14) . . ?
O13B C54B H54B 114.9 . . ?
N4B C54B H54B 114.9 . . ?
C54B N4B C56B 118.4(13) . . ?
C54B N4B C55B 121.3(11) . . ?
C56B N4B C55B 120.2(13) . . ?
N4B C55B H55D 109.5 . . ?
N4B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
N4B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
N4B C56B H56D 109.5 . . ?
N4B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
N4B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
O14 C57 N5 115.2(15) . . ?
O14 C57 H57 122.4 . . ?
N5 C57 H57 122.4 . . ?
C57 N5 C59 126.8(13) . . ?
C57 N5 C58 121.4(14) . . ?
C59 N5 C58 111.8(12) . . ?
N5 C58 H58A 109.5 . . ?
N5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N5 C59 H59A 109.5 . . ?
N5 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N5 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O14B C57B N5B 119.4(17) . . ?
O14B C57B H57B 120.3 . . ?
N5B C57B H57B 120.3 . . ?
C57B N5B C59B 129(2) . . ?
C57B N5B C58B 103.3(15) . . ?
C59B N5B C58B 115.8(16) . . ?
N5B C58B H58D 109.5 . . ?
N5B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
N5B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
N5B C59B H59D 109.5 . . ?
N5B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
N5B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
O15 C60 N6 140(2) . . ?
O15 C60 H60 109.8 . . ?
N6 C60 H60 109.8 . . ?
C60 N6 C62 123.0(17) . . ?
C60 N6 C61 125.5(17) . . ?
C62 N6 C61 110.3(14) . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O15B C60B N6B 136(3) . . ?
O15B C60B H60B 111.9 . . ?
N6B C60B H60B 111.9 . . ?
C60B N6B C61B 120.6(18) . . ?
C60B N6B C62B 129.8(19) . . ?
C61B N6B C62B 105.9(16) . . ?
N6B C61B H61D 109.5 . . ?
N6B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
N6B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
N6B C62B H62D 109.5 . . ?
N6B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
N6B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C68D O15C C60C 112(2) . . ?
O15C C60C N6C 145(3) . . ?
O15C C60C C68D 30.5(13) . . ?
N6C C60C C68D 147(2) . . ?
O15C C60C H60C 107.5 . . ?
N6C C60C H60C 107.5 . . ?
C68D C60C H60C 92.1 . . ?
C60C N6C C62C 124(2) . . ?
C60C N6C C61C 124(2) . . ?
C62C N6C C61C 103.8(15) . . ?
N6C C61C H61G 109.5 . . ?
N6C C61C H61H 109.5 . . ?
H61G C61C H61H 109.5 . . ?
N6C C61C H61I 109.5 . . ?
H61G C61C H61I 109.5 . . ?
H61H C61C H61I 109.5 . . ?
N6C C62C H62G 109.5 . . ?
N6C C62C H62H 109.5 . . ?
H62G C62C H62H 109.5 . . ?
N6C C62C H62I 109.5 . . ?
H62G C62C H62I 109.5 . . ?
H62H C62C H62I 109.5 . . ?
O15D C60D N6D 124(3) . . ?
O15D C60D H60D 118.2 . . ?
N6D C60D H60D 118.2 . . ?
C60D N6D C62D 122(3) . . ?
C60D N6D C61D 116(2) . . ?
C62D N6D C61D 116(2) . . ?
N6D C61D H61J 109.5 . . ?
N6D C61D H61K 109.5 . . ?
H61J C61D H61K 109.5 . . ?
N6D C61D H61L 109.5 . . ?
H61J C61D H61L 109.5 . . ?
H61K C61D H61L 109.5 . . ?
N6D C62D H62J 109.5 . . ?
N6D C62D H62K 109.5 . . ?
H62J C62D H62K 109.5 . . ?
N6D C62D H62L 109.5 . . ?
H62J C62D H62L 109.5 . . ?
H62K C62D H62L 109.5 . . ?
O15E C60E N6E 127(2) . . ?
O15E C60E H60E 116.7 . . ?
N6E C60E H60E 116.7 . . ?
C60E N6E C61E 124.3(19) . . ?
C60E N6E C62E 121.2(19) . . ?
C61E N6E C62E 113.9(18) . . ?
N6E C61E H61M 109.5 . . ?
N6E C61E H61N 109.5 . . ?
H61M C61E H61N 109.5 . . ?
N6E C61E H61O 109.5 . . ?
H61M C61E H61O 109.5 . . ?
H61N C61E H61O 109.5 . . ?
N6E C62E H62M 109.5 . . ?
N6E C62E H62N 109.5 . . ?
H62M C62E H62N 109.5 . . ?
N6E C62E H62O 109.5 . . ?
H62M C62E H62O 109.5 . . ?
H62N C62E H62O 109.5 . . ?
O16 C63 N7 127.2(15) . . ?
O16 C63 H63 116.4 . . ?
N7 C63 H63 116.4 . . ?
C63 N7 C65 131.1(15) . . ?
C63 N7 C64 119.5(12) . . ?
C65 N7 C64 107.3(14) . . ?
N7 C64 H64A 109.5 . . ?
N7 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O17 C66 N8 116.1(17) . . ?
O17 C66 H66 122.0 . . ?
N8 C66 H66 122.0 . . ?
C66 N8 C67 113.0(13) . . ?
C66 N8 C68 122.3(15) . . ?
C67 N8 C68 124.2(15) . . ?
N8 C67 H67A 109.5 . . ?
N8 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N8 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N8 C68 H68A 109.5 . . ?
N8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O17B C66B N8B 141.8(19) . . ?
O17B C66B H66B 109.1 . . ?
N8B C66B H66B 109.1 . . ?
C66B N8B C68B 126.8(19) . . ?
C66B N8B C67B 119.8(17) . . ?
C68B N8B C67B 111.0(16) . . ?
N8B C67B H67D 109.5 . . ?
N8B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
N8B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
N8B C68B H68D 109.5 . . ?
N8B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
N8B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
O17C C66C N8C 121(2) . . ?
O17C C66C H66C 119.5 . . ?
N8C C66C H66C 119.5 . . ?
C66C N8C C68C 125.2(19) . . ?
C66C N8C C67C 115.5(19) . . ?
C68C N8C C67C 112.3(15) . . ?
N8C C67C H67G 109.5 . . ?
N8C C67C H67H 109.5 . . ?
H67G C67C H67H 109.5 . . ?
N8C C67C H67I 109.5 . . ?
H67G C67C H67I 109.5 . . ?
H67H C67C H67I 109.5 . . ?
N8C C68C H68G 109.5 . . ?
N8C C68C H68H 109.5 . . ?
H68G C68C H68H 109.5 . . ?
N8C C68C H68I 109.5 . . ?
H68G C68C H68I 109.5 . . ?
H68H C68C H68I 109.5 . . ?
O17D C66D N8D 125.9(19) . . ?
O17D C66D H66D 117.1 . . ?
N8D C66D H66D 117.1 . . ?
C66D N8D C68D 120.1(15) . . ?
C66D N8D C67D 124.6(16) . . ?
C68D N8D C67D 115.1(16) . . ?
N8D C67D H67J 109.5 . . ?
N8D C67D H67K 109.5 . . ?
H67J C67D H67K 109.5 . . ?
N8D C67D H67L 109.5 . . ?
H67J C67D H67L 109.5 . . ?
H67K C67D H67L 109.5 . . ?
O15C C68D N8D 142(3) . . ?
O15C C68D C60C 37.4(12) . . ?
N8D C68D C60C 143(2) . . ?
O15C C68D H68J 109.5 . . ?
N8D C68D H68J 47.4 . . ?
C60C C68D H68J 95.4 . . ?
O15C C68D H68K 109.5 . . ?
N8D C68D H68K 107.7 . . ?
C60C C68D H68K 82.9 . . ?
H68J C68D H68K 109.5 . . ?
O15C C68D H68L 109.5 . . ?
N8D C68D H68L 65.7 . . ?
C60C C68D H68L 145.4 . . ?
H68J C68D H68L 109.5 . . ?
H68K C68D H68L 109.5 . . ?
O17E C66E N8E 134(2) . . ?
O17E C66E H66E 113.2 . . ?
N8E C66E H66E 113.2 . . ?
C66E N8E C67E 118.1(18) . . ?
C66E N8E C68E 127.4(19) . . ?
C67E N8E C68E 114.4(16) . . ?
N8E C67E H67M 109.5 . . ?
N8E C67E H67N 109.5 . . ?
H67M C67E H67N 109.5 . . ?
N8E C67E H67O 109.5 . . ?
H67M C67E H67O 109.5 . . ?
H67N C67E H67O 109.5 . . ?
N8E C68E H68M 109.5 . . ?
N8E C68E H68N 109.5 . . ?
H68M C68E H68N 109.5 . . ?
N8E C68E H68O 109.5 . . ?
H68M C68E H68O 109.5 . . ?
H68N C68E H68O 109.5 . . ?
O9 Cu1 O7 171.77(9) 7_556 . ?
O9 Cu1 O2 90.43(9) 7_556 . ?
O7 Cu1 O2 89.43(9) . . ?
O9 Cu1 O4 89.58(9) 7_556 7_556 ?
O7 Cu1 O4 88.19(9) . 7_556 ?
O2 Cu1 O4 163.26(8) . 7_556 ?
O9 Cu1 O12 92.66(11) 7_556 . ?
O7 Cu1 O12 95.45(11) . . ?
O2 Cu1 O12 100.86(11) . . ?
O4 Cu1 O12 95.86(11) 7_556 . ?
O9 Cu1 Cu2 84.55(6) 7_556 . ?
O7 Cu1 Cu2 87.25(6) . . ?
O2 Cu1 Cu2 84.04(6) . . ?
O4 Cu1 Cu2 79.30(6) 7_556 . ?
O12 Cu1 Cu2 174.40(9) . . ?
O5 Cu2 O1 171.61(8) 7_556 . ?
O5 Cu2 O6 87.11(9) 7_556 . ?
O1 Cu2 O6 89.12(8) . . ?
O5 Cu2 O10 89.46(9) 7_556 7_556 ?
O1 Cu2 O10 92.00(8) . 7_556 ?
O6 Cu2 O10 163.17(8) . 7_556 ?
O5 Cu2 O11 93.71(8) 7_556 . ?
O1 Cu2 O11 94.50(8) . . ?
O6 Cu2 O11 105.04(8) . . ?
O10 Cu2 O11 91.62(8) 7_556 . ?
O5 Cu2 Cu1 88.23(6) 7_556 . ?
O1 Cu2 Cu1 83.76(6) . . ?
O6 Cu2 Cu1 80.43(6) . . ?
O10 Cu2 Cu1 82.99(6) 7_556 . ?
O11 Cu2 Cu1 174.26(6) . . ?

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
O2 C1 C2 C3 -173.8(3) . . . . ?
O1 C1 C2 C3 4.8(4) . . . . ?
O2 C1 C2 C7 4.6(4) . . . . ?
O1 C1 C2 C7 -176.8(3) . . . . ?
C7 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 C4 177.2(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C4 C5 C6 C8 178.8(3) . . . . ?
C5 C6 C7 C2 1.0(5) . . . . ?
C8 C6 C7 C2 -179.0(3) . . . . ?
C3 C2 C7 C6 0.1(5) . . . . ?
C1 C2 C7 C6 -178.3(3) . . . . ?
C15 C10 C11 C12 0.9(5) . . . . ?
C9 C10 C11 C12 -178.4(3) . . . . ?
C10 C11 C12 O3 179.3(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
O3 C12 C13 C14 179.3(3) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C12 C13 C14 C15 1.7(5) . . . . ?
C12 C13 C14 C16 -178.4(3) . . . . ?
C11 C10 C15 N1 179.8(4) . . . . ?
C9 C10 C15 N1 -0.8(6) . . . . ?
C11 C10 C15 C14 -0.5(5) . . . . ?
C9 C10 C15 C14 178.9(3) . . . . ?
C13 C14 C15 N1 178.9(4) . . . . ?
C16 C14 C15 N1 -1.0(6) . . . . ?
C13 C14 C15 C10 -0.8(5) . . . . ?
C16 C14 C15 C10 179.3(3) . . . . ?
C23 C18 C19 C20 0.2(6) . . . . ?
C17 C18 C19 C20 178.2(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C18 C19 C20 C24 -179.0(3) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C24 C20 C21 C22 178.4(4) . . . . ?
C20 C21 C22 C23 0.9(7) . . . . ?
C21 C22 C23 C18 -1.0(8) . . . . ?
C19 C18 C23 C22 0.5(7) . . . . ?
C17 C18 C23 C22 -177.5(5) . . . . ?
C19 C20 C24 O4 6.6(4) . . . . ?
C21 C20 C24 O4 -172.0(3) . . . . ?
C19 C20 C24 O5 -174.3(3) . . . . ?
C21 C20 C24 O5 7.1(5) . . . . ?
O6 C26 C27 C32 -175.8(3) . . . . ?
O7 C26 C27 C32 4.2(4) . . . . ?
O6 C26 C27 C28 2.9(4) . . . . ?
O7 C26 C27 C28 -177.1(3) . . . . ?
C32 C27 C28 C29 1.2(4) . . . . ?
C26 C27 C28 C29 -177.5(3) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 1.4(5) . . . . ?
C29 C30 C31 C33 179.5(3) . . . . ?
C28 C27 C32 C31 -0.3(4) . . . . ?
C26 C27 C32 C31 178.4(3) . . . . ?
C30 C31 C32 C27 -1.0(4) . . . . ?
C33 C31 C32 C27 -179.0(3) . . . . ?
C40 C35 C36 C37 -0.2(5) . . . . ?
C34 C35 C36 C37 -179.1(3) . . . . ?
C35 C36 C37 O8 -178.9(3) . . . . ?
C35 C36 C37 C38 1.1(5) . . . . ?
O8 C37 C38 C39 178.9(3) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C37 C38 C39 C41 -179.8(3) . . . . ?
C36 C35 C40 N2 -179.5(4) . . . . ?
C34 C35 C40 N2 -0.6(6) . . . . ?
C36 C35 C40 C39 -0.7(5) . . . . ?
C34 C35 C40 C39 178.3(3) . . . . ?
C38 C39 C40 N2 179.6(4) . . . . ?
C41 C39 C40 N2 -0.6(6) . . . . ?
C38 C39 C40 C35 0.8(6) . . . . ?
C41 C39 C40 C35 -179.4(3) . . . . ?
C48 C43 C44 C45 0.5(8) . . . . ?
C42 C43 C44 C45 -178.3(5) . . . . ?
C43 C44 C45 C46 -0.7(9) . . . . ?
C44 C45 C46 C47 -0.4(8) . . . . ?
C45 C46 C47 C48 1.7(6) . . . . ?
C45 C46 C47 C49 179.7(4) . . . . ?
C44 C43 C48 C47 0.8(6) . . . . ?
C42 C43 C48 C47 179.6(4) . . . . ?
C46 C47 C48 C43 -1.9(5) . . . . ?
C49 C47 C48 C43 -179.9(3) . . . . ?
C46 C47 C49 O10 13.8(4) . . . . ?
C48 C47 C49 O10 -168.2(3) . . . . ?
C46 C47 C49 O9 -165.8(3) . . . . ?
C48 C47 C49 O9 12.2(4) . . . . ?
O2 C1 O1 Cu2 11.3(4) . . . . ?
C2 C1 O1 Cu2 -167.21(18) . . . . ?
O1 C1 O2 Cu1 0.0(4) . . . . ?
C2 C1 O2 Cu1 178.49(18) . . . . ?
C11 C12 O3 C25 3.9(5) . . . . ?
C13 C12 O3 C25 -176.7(3) . . . . ?
O5 C24 O4 Cu1 -15.6(4) . . . 7_556 ?
C20 C24 O4 Cu1 163.3(2) . . . 7_556 ?
O4 C24 O5 Cu2 2.5(4) . . . 7_556 ?
C20 C24 O5 Cu2 -176.5(2) . . . 7_556 ?
O7 C26 O6 Cu2 10.1(4) . . . . ?
C27 C26 O6 Cu2 -169.95(18) . . . . ?
O6 C26 O7 Cu1 0.9(4) . . . . ?
C27 C26 O7 Cu1 -179.07(18) . . . . ?
C38 C37 O8 C50 -161.7(3) . . . . ?
C36 C37 O8 C50 18.2(5) . . . . ?
O10 C49 O9 Cu1 -11.2(4) . . . 7_556 ?
C47 C49 O9 Cu1 168.35(19) . . . 7_556 ?
O9 C49 O10 Cu2 -2.4(4) . . . 7_556 ?
C47 C49 O10 Cu2 177.97(19) . . . 7_556 ?
Cu2 O11 C51 N3 -170.7(3) . . . . ?
O11 C51 N3 C52 1.9(5) . . . . ?
O11 C51 N3 C53 -178.8(3) . . . . ?
O13 C54 N4 C55 0(2) . . . . ?
O13 C54 N4 C56 -165.0(16) . . . . ?
O13B C54B N4B C56B -174(2) . . . . ?
O13B C54B N4B C55B 3(3) . . . . ?
O14 C57 N5 C59 167.4(18) . . . . ?
O14 C57 N5 C58 -14(3) . . . . ?
O14B C57B N5B C59B -154(3) . . . . ?
O14B C57B N5B C58B -15(5) . . . . ?
O15 C60 N6 C62 160(3) . . . . ?
O15 C60 N6 C61 -33(6) . . . . ?
O15B C60B N6B C61B 16(7) . . . . ?
O15B C60B N6B C62B 171(4) . . . . ?
C68D O15C C60C N6C 117(4) . . . . ?
O15C C60C N6C C62C -101(5) . . . . ?
C68D C60C N6C C62C -45(6) . . . . ?
O15C C60C N6C C61C 115(4) . . . . ?
C68D C60C N6C C61C 171(3) . . . . ?
O15D C60D N6D C62D 146(5) . . . . ?
O15D C60D N6D C61D -6(8) . . . . ?
O15E C60E N6E C61E -7(5) . . . . ?
O15E C60E N6E C62E 163(3) . . . . ?
O16 C63 N7 C65 -172(3) . . . . ?
O16 C63 N7 C64 -10(4) . . . . ?
O17 C66 N8 C67 8(3) . . . . ?
O17 C66 N8 C68 -180(2) . . . . ?
O17B C66B N8B C68B -96(4) . . . . ?
O17B C66B N8B C67B 65(4) . . . . ?
O17C C66C N8C C68C -56(5) . . . . ?
O17C C66C N8C C67C 92(4) . . . . ?
O17D C66D N8D C68D -179(3) . . . . ?
O17D C66D N8D C67D 6(5) . . . . ?
C60C O15C C68D N8D 118(4) . . . . ?
C66D N8D C68D O15C -141(4) . . . . ?
C67D N8D C68D O15C 35(6) . . . . ?
C66D N8D C68D C60C -78(4) . . . . ?
C67D N8D C68D C60C 98(3) . . . . ?
O17E C66E N8E C67E 77(3) . . . . ?
O17E C66E N8E C68E -103(3) . . . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DMF/Et2O'
_chemical_properties_physical    Efflorescent
####################################################################### 
# 
# 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_14mz035_0m_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1038507'
_audit_update_record             
;
2014-12-09 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Cage1
_chemical_name_common            MeOCage
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H84 Cu4 N4 O24 S4, 0.56(O)'
_chemical_formula_sum            'C108 H84 Cu4 N4 O24.61 S4'
_chemical_formula_weight         2213.95

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'
S S 0.1246 0.1234 '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                   14.935(5)
_cell_length_b                   16.106(6)
_cell_length_c                   16.995(6)
_cell_angle_alpha                105.989(4)
_cell_angle_beta                 109.453(4)
_cell_angle_gamma                104.285(5)
_cell_volume                     3438(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9041
_cell_measurement_theta_min      2.2401
_cell_measurement_theta_max      30.0603

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             1136.5
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.728
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4710
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Apex2 v2013.4-1 (Bruker, 2013)'

_exptl_special_details           
;
Large sections of the structure are occupied by disordered solvate molecules. 
In some sections partially occupied DMSO could be identified. The overall disorder
did however not allow for definition of a satisfactory solvate molecule model, and 
the electron density for the solvate molecules was instead corrected for by reverse 
Fourier transform methods using the Squeeze procedure as implemented in the program 
Platon. 379 electrons from 1123 cubic Angstrom of volume (ca 33% of the unit cell 
volume) were corrected for. This equals approximately nine DMSO molecules per unit 
cell or formula unit. 

See Squeeze report appended to this cif file. 

In addition to the excessive disorder of solvate molecules, additional disorder is 
observed. The two copper coordinated DMSO molecules are disordered. One was refined 
to be disordered over two positions, the other over three positions. All refined DMSO 
molecules were restrained to have similar geometries. The ADPs of disordered sulfur 
atoms and of some methyl C atoms (C51A and C51B, C54A and C54B) were constrained to 
be identical. C54A was restrained to be approximately isotropic. The three fold 
disordered DMSO molecules were subjected to a rigid bond restraint. Subject to these 
conditions the occupancy rates refined to: 0.690(2) and 0.310(2); and 0.723(2), 
0.151(2) and 0.126(2).

Electron density overlapping with one of the minor occupied DMSO moieties of 
the triply disordered molecule was not properly accounted for by the Squeeze 
procedure. In was incorporated into the model as a partially occupied oxygen 
atom, acknowledging that it is most likely part of a disordered solvate molecule 
partially removed by the squeeze procedure. The occupancy of the O atom, left 
isotropic, refined to 0.282(11).

A disordered methoxy group induces disorder of the adjacent aminobenzene unit. 
The groups were disordered over four different positions, which were restraints 
to have similar geometries. Equivalent atoms, with the exception of the methyl C 
atoms, were constrained to have identical ADPs. The ADPs of disordered atoms were 
subjected to a similarity restraint, the minor moiety methoxy groups to a rigid 
bond restraint and C50B, C50C and C50D were restrained to be approximately 
isotropic. The methoxy O and amino N atoms were restrained to lie within the plane 
of the benzene ring. Subject to these conditions, the occupancies refined to 
0.292(3), 0.453(3), 0.145(3) and 0.110(3). 

Several low angle reflections were affected by the beam stop and were omitted 
from the refinement. The omitted reflections are 1 -1 1, 0 0 1, -1 -1 1, 0 -1 1, 
1 0 0, 0 1 0, -1 1 0, -1 0 1, 0 1 1.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS APEXII CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40624
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.092
_diffrn_reflns_theta_max         31.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             19952
_reflns_number_gt                11327
_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       'Apex2 v2013.4-1 (Bruker, 2013)'
_computing_cell_refinement       'SAINT V8.30C (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (Hübschle et al., 2011)
;
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1162P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19952
_refine_ls_number_parameters     812
_refine_ls_number_restraints     490
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.2218
_refine_ls_wR_factor_gt          0.2073
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.6347(2) 0.3176(2) 0.4005(2) 0.0232(7) Uani 1 1 d . . . . .
C2 C 0.6433(3) 0.2780(2) 0.4712(2) 0.0247(7) Uani 1 1 d . . . . .
C3 C 0.6725(3) 0.3342(2) 0.5614(2) 0.0300(8) Uani 1 1 d . . . . .
H3 H 0.6853 0.3988 0.5784 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6828(3) 0.2957(3) 0.6261(3) 0.0400(9) Uani 1 1 d . . . . .
H4 H 0.7023 0.3342 0.6872 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6649(3) 0.2020(2) 0.6025(2) 0.0384(9) Uani 1 1 d . . . . .
H5 H 0.6732 0.1765 0.6474 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6345(3) 0.1444(2) 0.5118(3) 0.0332(8) Uani 1 1 d . . . . .
C7 C 0.6245(3) 0.1824(2) 0.4471(2) 0.0299(8) Uani 1 1 d . . . . .
H7 H 0.6049 0.1438 0.3860 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6193(3) 0.0477(3) 0.4876(3) 0.0382(9) Uani 1 1 d . . . . .
C9 C 0.6055(3) -0.0333(2) 0.4660(2) 0.0374(9) Uani 1 1 d D . . . .
C10 C 0.5858(3) -0.13105(18) 0.44170(18) 0.0326(8) Uani 1 1 d D . . . .
C11 C 0.6019(3) -0.16673(18) 0.50796(17) 0.0317(8) Uani 1 1 d D . . . .
H11 H 0.6253 -0.1264 0.5693 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5845(3) -0.26054(17) 0.48648(17) 0.0286(7) Uani 1 1 d D . . . .
O5 O 0.6025(2) -0.28867(14) 0.55775(14) 0.0364(6) Uani 1 1 d D . . . .
C25 C 0.5722(3) -0.3858(2) 0.5360(2) 0.0321(8) Uani 1 1 d D . . . .
H25A H 0.4989 -0.4167 0.4952 0.048 Uiso 1 1 calc R U . . .
H25B H 0.5853 -0.3974 0.5917 0.048 Uiso 1 1 calc R U . . .
H25C H 0.6113 -0.4106 0.5061 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5492(3) -0.31878(19) 0.39605(17) 0.0269(7) Uani 1 1 d D . . . .
H13 H 0.5369 -0.3832 0.3805 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5316(3) -0.28416(19) 0.32771(18) 0.0299(7) Uani 1 1 d D . . . .
C15 C 0.5495(3) -0.18986(19) 0.34922(18) 0.0324(8) Uani 1 1 d D . . . .
N1 N 0.5326(3) -0.1546(2) 0.2824(2) 0.0534(10) Uani 1 1 d D . . . .
H1A H 0.5102 -0.1919 0.2254 0.064 Uiso 1 1 calc R U . . .
H1B H 0.5442 -0.0949 0.2968 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4917(3) -0.3473(2) 0.23442(19) 0.0350(8) Uani 1 1 d D . . . .
C17 C 0.4559(3) -0.3996(3) 0.1580(2) 0.0353(8) Uani 1 1 d . . . . .
C18 C 0.4108(3) -0.4635(2) 0.0645(2) 0.0323(8) Uani 1 1 d . . . . .
C19 C 0.3656(3) -0.5606(3) 0.0398(3) 0.0432(10) Uani 1 1 d . . . . .
H19 H 0.3639 -0.5849 0.0845 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3233(4) -0.6201(3) -0.0518(3) 0.0493(11) Uani 1 1 d . . . . .
H20 H 0.2926 -0.6854 -0.0692 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3256(3) -0.5853(3) -0.1176(3) 0.0392(9) Uani 1 1 d . . . . .
H21 H 0.2978 -0.6266 -0.1793 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3690(3) -0.4895(2) -0.0928(2) 0.0269(7) Uani 1 1 d . . . . .
C23 C 0.4123(3) -0.4299(2) -0.0018(2) 0.0297(8) Uani 1 1 d . . . . .
H23 H 0.4436 -0.3648 0.0150 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3714(3) -0.4506(2) -0.1634(2) 0.0278(7) Uani 1 1 d . . . . .
C26 C 0.8081(3) 0.3884(2) 0.3081(2) 0.0277(7) Uani 1 1 d . . . . .
C27 C 0.9170(3) 0.3966(2) 0.3286(2) 0.0300(8) Uani 1 1 d . . . . .
C28 C 0.9988(3) 0.4768(2) 0.3963(2) 0.0303(8) Uani 1 1 d . . . . .
H28 H 0.9857 0.5274 0.4282 0.036 Uiso 1 1 calc R U . . .
C29 C 1.0991(3) 0.4835(3) 0.4175(2) 0.0348(8) Uani 1 1 d . . . . .
H29 H 1.1544 0.5390 0.4623 0.042 Uiso 1 1 calc R U . . .
C30 C 1.1180(3) 0.4084(3) 0.3727(2) 0.0375(9) Uani 1 1 d . . . . .
H30 H 1.1866 0.4121 0.3885 0.045 Uiso 1 1 calc R U . . .
C31 C 1.0370(3) 0.3270(3) 0.3044(3) 0.0393(9) Uani 1 1 d . . . . .
C32 C 0.9364(3) 0.3219(3) 0.2828(2) 0.0337(8) Uani 1 1 d . . . . .
H32 H 0.8810 0.2673 0.2366 0.040 Uiso 1 1 calc R U . . .
C33 C 1.0570(3) 0.2479(3) 0.2637(3) 0.0462(8) Uani 1 1 d . U . . .
C42 C 0.9178(3) -0.2056(3) -0.0363(3) 0.0474(8) Uani 1 1 d . U . . .
C43 C 0.8379(3) -0.2881(2) -0.1099(2) 0.0344(8) Uani 1 1 d . . . . .
C44 C 0.8582(3) -0.3660(3) -0.1473(3) 0.0405(10) Uani 1 1 d . . . . .
H44 H 0.9261 -0.3647 -0.1239 0.049 Uiso 1 1 calc R U . . .
C45 C 0.7801(3) -0.4454(2) -0.2184(3) 0.0385(9) Uani 1 1 d . . . . .
H45 H 0.7947 -0.4979 -0.2438 0.046 Uiso 1 1 calc R U . . .
C46 C 0.6803(3) -0.4480(2) -0.2523(2) 0.0288(7) Uani 1 1 d . . . . .
H46 H 0.6266 -0.5026 -0.3003 0.035 Uiso 1 1 calc R U . . .
C47 C 0.6593(3) -0.3712(2) -0.2161(2) 0.0259(7) Uani 1 1 d . . . . .
C48 C 0.7396(3) -0.2910(2) -0.1458(2) 0.0322(8) Uani 1 1 d . . . . .
H48 H 0.7257 -0.2374 -0.1224 0.039 Uiso 1 1 calc R U . . .
C49 C 0.5511(3) -0.3752(2) -0.2469(2) 0.0243(7) Uani 1 1 d . . . . .
C34A C 1.0788(3) 0.1830(2) 0.2352(3) 0.0452(7) Uani 0.292(3) 1 d D U P A 1
C35A C 1.1075(2) 0.1072(2) 0.1994(2) 0.0441(6) Uani 0.292(3) 1 d D U P A 1
C36A C 1.2061(2) 0.1121(2) 0.2418(2) 0.0443(7) Uani 0.292(3) 1 d D U P A 1
H36A H 1.2557 0.1675 0.2917 0.053 Uiso 0.292(3) 1 calc R U P A 1
C37A C 1.2341(2) 0.0374(2) 0.2129(3) 0.0458(7) Uani 0.292(3) 1 d D U P A 1
O10A O 1.3345(2) 0.0500(3) 0.2602(4) 0.0473(8) Uani 0.292(3) 1 d D U P A 1
C50A C 1.4102(4) 0.1165(8) 0.2529(9) 0.0466(17) Uani 0.292(3) 1 d D U P A 1
H50A H 1.4524 0.0868 0.2319 0.070 Uiso 0.292(3) 1 calc R U P A 1
H50B H 1.4535 0.1676 0.3124 0.070 Uiso 0.292(3) 1 calc R U P A 1
H50C H 1.3769 0.1410 0.2095 0.070 Uiso 0.292(3) 1 calc R U P A 1
C38A C 1.1603(3) -0.0433(3) 0.1396(5) 0.0460(8) Uani 0.292(3) 1 d D U P A 1
H38A H 1.1786 -0.0949 0.1192 0.055 Uiso 0.292(3) 1 calc R U P A 1
C39A C 1.0599(3) -0.0497(3) 0.0955(5) 0.0469(7) Uani 0.292(3) 1 d D U P A 1
C40A C 1.0317(3) 0.0253(3) 0.1245(3) 0.0461(7) Uani 0.292(3) 1 d D U P A 1
N2A N 0.9326(3) 0.0200(4) 0.0817(5) 0.0490(14) Uani 0.292(3) 1 d D U P A 1
H2A1 H 0.8865 -0.0312 0.0354 0.059 Uiso 0.292(3) 1 calc R U P A 1
H2A2 H 0.9158 0.0678 0.1007 0.059 Uiso 0.292(3) 1 calc R U P A 1
C41A C 0.9836(3) -0.1372(2) 0.0248(3) 0.0489(7) Uani 0.292(3) 1 d D U P A 1
C34B C 1.0788(3) 0.1830(2) 0.2352(3) 0.0452(7) Uani 0.453(3) 1 d D . P A 2
C35B C 1.1063(3) 0.1054(3) 0.2021(6) 0.0441(6) Uani 0.453(3) 1 d D . P A 2
C36B C 1.2072(3) 0.1139(3) 0.2376(7) 0.0443(7) Uani 0.453(3) 1 d D . P A 2
H36B H 1.2586 0.1726 0.2804 0.053 Uiso 0.453(3) 1 calc R U P A 2
C37B C 1.2348(3) 0.0382(3) 0.2117(5) 0.0458(7) Uani 0.453(3) 1 d D U P A 2
O10B O 1.3336(3) 0.0498(3) 0.2630(5) 0.0473(8) Uani 0.453(3) 1 d D U P A 2
C50B C 1.3550(5) -0.0318(4) 0.2594(7) 0.0463(16) Uani 0.453(3) 1 d D U P A 2
H50D H 1.3045 -0.0738 0.2698 0.069 Uiso 0.453(3) 1 calc R U P A 2
H50E H 1.4237 -0.0150 0.3063 0.069 Uiso 0.453(3) 1 calc R U P A 2
H50F H 1.3517 -0.0632 0.1996 0.069 Uiso 0.453(3) 1 calc R U P A 2
C38B C 1.1598(3) -0.0445(4) 0.1420(6) 0.0460(8) Uani 0.453(3) 1 d D . P A 2
H38B H 1.1778 -0.0966 0.1226 0.055 Uiso 0.453(3) 1 calc R U P A 2
C39B C 1.0584(3) -0.0522(4) 0.1001(6) 0.0469(7) Uani 0.453(3) 1 d D . P A 2
C40B C 1.0285(2) 0.0200(3) 0.1341(5) 0.0461(7) Uani 0.453(3) 1 d D . P A 2
N2B N 0.9261(2) 0.0066(4) 0.1066(7) 0.0490(14) Uani 0.453(3) 1 d D . P A 2
H2B1 H 0.8788 -0.0480 0.0671 0.059 Uiso 0.453(3) 1 calc R U P A 2
H2B2 H 0.9081 0.0527 0.1286 0.059 Uiso 0.453(3) 1 calc R U P A 2
C41B C 0.9836(3) -0.1372(2) 0.0248(3) 0.0489(7) Uani 0.453(3) 1 d D . P A 2
C34C C 1.0788(3) 0.1830(2) 0.2352(3) 0.0452(7) Uani 0.145(3) 1 d D . P A 3
C35C C 1.1070(3) 0.1070(6) 0.1988(10) 0.0441(6) Uani 0.145(3) 1 d D . P A 3
C36C C 1.2087(4) 0.1174(9) 0.2311(15) 0.0443(7) Uani 0.145(3) 1 d D . P A 3
H36C H 1.2587 0.1730 0.2805 0.053 Uiso 0.145(3) 1 calc R U P A 3
C37C C 1.2388(3) 0.0480(6) 0.1924(11) 0.0458(7) Uani 0.145(3) 1 d D U P A 3
O10C O 1.3425(2) 0.0705(6) 0.2212(11) 0.0473(8) Uani 0.145(3) 1 d D U P A 3
C50C C 1.3750(6) 0.0033(13) 0.178(2) 0.088(11) Uani 0.145(3) 1 d D U P A 3
H50H H 1.3425 -0.0566 0.1796 0.132 Uiso 0.145(3) 1 calc R U P A 3
H50I H 1.4496 0.0235 0.2094 0.132 Uiso 0.145(3) 1 calc R U P A 3
H50J H 1.3554 -0.0037 0.1147 0.132 Uiso 0.145(3) 1 calc R U P A 3
C38C C 1.1635(3) -0.0360(7) 0.1252(15) 0.0460(8) Uani 0.145(3) 1 d D . P A 3
H38C H 1.1827 -0.0859 0.1017 0.055 Uiso 0.145(3) 1 calc R U P A 3
C39C C 1.0600(3) -0.0480(5) 0.0919(11) 0.0469(7) Uani 0.145(3) 1 d D . P A 3
C40C C 1.0310(3) 0.0259(4) 0.1229(7) 0.0461(7) Uani 0.145(3) 1 d D . P A 3
N2C N 0.9363(8) 0.0257(8) 0.0735(12) 0.0490(14) Uani 0.145(3) 1 d D . P A 3
H2C1 H 0.8935 -0.0215 0.0219 0.059 Uiso 0.145(3) 1 calc R U P A 3
H2C2 H 0.9187 0.0727 0.0937 0.059 Uiso 0.145(3) 1 calc R U P A 3
C41C C 0.9836(3) -0.1372(2) 0.0248(3) 0.0489(7) Uani 0.145(3) 1 d D . P A 3
C34D C 1.0788(3) 0.1830(2) 0.2352(3) 0.0452(7) Uani 0.110(3) 1 d D . P A 4
C35D C 1.1053(4) 0.1042(5) 0.2037(9) 0.0441(6) Uani 0.110(3) 1 d D . P A 4
C36D C 1.2023(5) 0.1070(6) 0.2494(13) 0.0443(7) Uani 0.110(3) 1 d D . P A 4
H36D H 1.2545 0.1644 0.2941 0.053 Uiso 0.110(3) 1 calc R U P A 4
C37D C 1.2247(6) 0.0271(5) 0.2308(8) 0.0458(7) Uani 0.110(3) 1 d D U P A 4
O10D O 1.3108(9) 0.0300(8) 0.2966(8) 0.0473(8) Uani 0.110(3) 1 d D U P A 4
C50D C 1.3680(13) -0.0192(17) 0.2671(17) 0.0463(16) Uani 0.110(3) 1 d D U P A 4
H50L H 1.3380 -0.0847 0.2573 0.069 Uiso 0.110(3) 1 calc R U P A 4
H50M H 1.4390 0.0081 0.3134 0.069 Uiso 0.110(3) 1 calc R U P A 4
H50N H 1.3664 -0.0151 0.2102 0.069 Uiso 0.110(3) 1 calc R U P A 4
C38D C 1.1525(8) -0.0523(7) 0.1550(12) 0.0460(8) Uani 0.110(3) 1 d D . P A 4
H38D H 1.1700 -0.1049 0.1366 0.055 Uiso 0.110(3) 1 calc R U P A 4
C39D C 1.0549(6) -0.0557(6) 0.1057(8) 0.0469(7) Uani 0.110(3) 1 d D . P A 4
C40D C 1.0275(4) 0.0203(5) 0.1330(8) 0.0461(7) Uani 0.110(3) 1 d D . P A 4
N2D N 0.9262(6) 0.0116(12) 0.098(3) 0.0490(14) Uani 0.110(3) 1 d D . P A 4
H2D1 H 0.8781 -0.0424 0.0584 0.059 Uiso 0.110(3) 1 calc R U P A 4
H2D2 H 0.9098 0.0601 0.1160 0.059 Uiso 0.110(3) 1 calc R U P A 4
C41D C 0.9836(3) -0.1372(2) 0.0248(3) 0.0489(7) Uani 0.110(3) 1 d D . P A 4
O1 O 0.6105(2) 0.26156(16) 0.32165(16) 0.0337(6) Uani 1 1 d . . . . .
O2 O 0.65659(18) 0.40501(15) 0.42612(15) 0.0261(5) Uani 1 1 d . . . . .
O3 O 0.4073(2) -0.36282(16) -0.13561(15) 0.0338(6) Uani 1 1 d . . . . .
O4 O 0.3362(2) -0.50729(16) -0.24364(16) 0.0342(6) Uani 1 1 d . . . . .
O6 O 0.79745(19) 0.45532(17) 0.35848(16) 0.0319(6) Uani 1 1 d . . . . .
O7 O 0.73779(19) 0.31619(17) 0.24358(16) 0.0339(6) Uani 1 1 d . . . . .
O8 O 0.53818(19) -0.30305(16) -0.20808(17) 0.0313(6) Uani 1 1 d . . . . .
O9 O 0.48053(18) -0.45096(15) -0.30624(15) 0.0285(5) Uani 1 1 d . . . . .
O11 O 0.5413(2) 0.16252(19) 0.1149(2) 0.0512(8) Uani 1 1 d D U . . .
O12 O 0.73505(19) 0.60830(15) 0.44204(16) 0.0313(6) Uani 1 1 d D . . . .
S2A S 0.78791(13) 0.68647(9) 0.41817(10) 0.0425(4) Uani 0.690(2) 1 d D . P B 1
C53A C 0.9054(6) 0.6755(5) 0.4240(7) 0.073(3) Uani 0.690(2) 1 d D . P B 1
H53A H 0.8913 0.6147 0.3795 0.110 Uiso 0.690(2) 1 calc R U P B 1
H53B H 0.9467 0.6809 0.4850 0.110 Uiso 0.690(2) 1 calc R U P B 1
H53C H 0.9430 0.7250 0.4109 0.110 Uiso 0.690(2) 1 calc R U P B 1
C54A C 0.8443(18) 0.7865(9) 0.5212(11) 0.063(3) Uani 0.690(2) 1 d D U P B 1
H54A H 0.8847 0.8396 0.5141 0.094 Uiso 0.690(2) 1 calc R U P B 1
H54B H 0.8888 0.7744 0.5702 0.094 Uiso 0.690(2) 1 calc R U P B 1
H54C H 0.7903 0.8008 0.5360 0.094 Uiso 0.690(2) 1 calc R U P B 1
S2B S 0.8355(3) 0.6771(2) 0.4692(2) 0.0425(4) Uani 0.310(2) 1 d D . P B 2
C53B C 0.8207(14) 0.7086(16) 0.3737(12) 0.100(8) Uani 0.310(2) 1 d D . P B 2
H53D H 0.7730 0.6542 0.3177 0.150 Uiso 0.310(2) 1 calc R U P B 2
H53E H 0.8873 0.7302 0.3723 0.150 Uiso 0.310(2) 1 calc R U P B 2
H53F H 0.7937 0.7585 0.3788 0.150 Uiso 0.310(2) 1 calc R U P B 2
C54B C 0.833(5) 0.785(2) 0.535(3) 0.063(3) Uani 0.310(2) 1 d D . P B 2
H54D H 0.9034 0.8300 0.5720 0.094 Uiso 0.310(2) 1 calc R U P B 2
H54E H 0.8004 0.7735 0.5741 0.094 Uiso 0.310(2) 1 calc R U P B 2
H54F H 0.7945 0.8087 0.4939 0.094 Uiso 0.310(2) 1 calc R U P B 2
S1A S 0.45255(15) 0.09946(11) 0.02973(11) 0.0585(5) Uani 0.723(2) 1 d D U P C 1
C51A C 0.3919(6) 0.1723(6) -0.0155(5) 0.083(3) Uani 0.723(2) 1 d D U P C 1
H51A H 0.4370 0.2106 -0.0334 0.124 Uiso 0.723(2) 1 calc R U P C 1
H51B H 0.3795 0.2129 0.0311 0.124 Uiso 0.723(2) 1 calc R U P C 1
H51C H 0.3267 0.1326 -0.0685 0.124 Uiso 0.723(2) 1 calc R U P C 1
C52A C 0.3575(7) 0.0687(8) 0.0700(8) 0.116(4) Uani 0.723(2) 1 d D U P C 1
H52A H 0.2996 0.0126 0.0229 0.174 Uiso 0.723(2) 1 calc R U P C 1
H52B H 0.3337 0.1200 0.0845 0.174 Uiso 0.723(2) 1 calc R U P C 1
H52C H 0.3872 0.0568 0.1246 0.174 Uiso 0.723(2) 1 calc R U P C 1
S1B S 0.4563(7) 0.0776(5) 0.0733(6) 0.0585(5) Uani 0.151(2) 1 d D U P C 2
C51B C 0.368(3) 0.121(3) 0.015(2) 0.083(3) Uani 0.151(2) 1 d D U P C 2
H51D H 0.3360 0.0831 -0.0503 0.124 Uiso 0.151(2) 1 calc R U P C 2
H51E H 0.4044 0.1858 0.0259 0.124 Uiso 0.151(2) 1 calc R U P C 2
H51F H 0.3150 0.1185 0.0371 0.124 Uiso 0.151(2) 1 calc R U P C 2
C52B C 0.399(4) 0.075(5) 0.152(3) 0.16(2) Uani 0.151(2) 1 d D U P C 2
H52D H 0.4378 0.0551 0.1974 0.234 Uiso 0.151(2) 1 calc R U P C 2
H52E H 0.3281 0.0305 0.1185 0.234 Uiso 0.151(2) 1 calc R U P C 2
H52F H 0.4011 0.1369 0.1816 0.234 Uiso 0.151(2) 1 calc R U P C 2
S1C S 0.4461(8) 0.1486(7) 0.0296(6) 0.0585(5) Uani 0.126(2) 1 d D U P C 3
C51C C 0.535(2) 0.1377(19) -0.017(2) 0.054(7) Uani 0.126(2) 1 d D U P C 3
H51H H 0.4981 0.1040 -0.0834 0.080 Uiso 0.126(2) 1 calc R U P C 3
H51I H 0.5741 0.1033 0.0084 0.080 Uiso 0.126(2) 1 calc R U P C 3
H51J H 0.5823 0.1998 -0.0033 0.080 Uiso 0.126(2) 1 calc R U P C 3
C52C C 0.366(2) 0.0268(14) -0.024(2) 0.060(9) Uani 0.126(2) 1 d D U P C 3
H52H H 0.2953 0.0193 -0.0588 0.090 Uiso 0.126(2) 1 calc R U P C 3
H52I H 0.3685 0.0014 0.0226 0.090 Uiso 0.126(2) 1 calc R U P C 3
H52J H 0.3904 -0.0064 -0.0646 0.090 Uiso 0.126(2) 1 calc R U P C 3
O13 O 0.5626(9) 0.1818(8) -0.0927(8) 0.053(4) Uiso 0.282(11) 1 d . . P D 1
Cu1 Cu 0.59475(3) 0.29806(3) 0.21772(2) 0.02419(12) Uani 1 1 d . . . . .
Cu2 Cu 0.66493(3) 0.46739(3) 0.34329(2) 0.02335(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.261(4) . ?
C1 O2 1.272(4) . ?
C1 C2 1.493(4) . ?
C2 C3 1.399(5) . ?
C2 C7 1.406(4) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C6 C8 1.434(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.197(4) . ?
C9 C10 1.439(4) . ?
C10 C11 1.379(3) . ?
C10 C15 1.421(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 O5 1.375(3) . ?
C12 C13 1.394(3) . ?
O5 C25 1.418(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 C14 1.398(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 C16 1.445(4) . ?
C15 N1 1.382(3) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
C16 C17 1.180(5) . ?
C17 C18 1.444(5) . ?
C18 C23 1.381(5) . ?
C18 C19 1.417(5) . ?
C19 C20 1.403(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(4) . ?
C22 C24 1.504(5) . ?
C23 H23 0.9500 . ?
C24 O4 1.253(4) . ?
C24 O3 1.264(4) . ?
C26 O6 1.260(4) . ?
C26 O7 1.260(4) . ?
C26 C27 1.508(5) . ?
C27 C32 1.395(5) . ?
C27 C28 1.397(5) . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.405(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(5) . ?
C31 C33 1.426(5) . ?
C32 H32 0.9500 . ?
C33 C34A 1.194(5) . ?
C42 C41A 1.189(5) . ?
C42 C43 1.437(5) . ?
C43 C48 1.371(5) . ?
C43 C44 1.395(5) . ?
C44 C45 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(4) . ?
C47 C49 1.503(5) . ?
C48 H48 0.9500 . ?
C49 O9 1.263(4) . ?
C49 O8 1.263(4) . ?
C34A C35A 1.439(4) . ?
C35A C36A 1.378(3) . ?
C35A C40A 1.421(3) . ?
C36A C37A 1.387(3) . ?
C36A H36A 0.9500 . ?
C37A O10A 1.375(3) . ?
C37A C38A 1.394(3) . ?
O10A C50A 1.418(3) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C38A C39A 1.398(4) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.393(4) . ?
C39A C41A 1.445(4) . ?
C40A N2A 1.382(4) . ?
N2A H2A1 0.8800 . ?
N2A H2A2 0.8800 . ?
C35B C36B 1.378(3) . ?
C35B C40B 1.421(3) . ?
C36B C37B 1.387(3) . ?
C36B H36B 0.9500 . ?
C37B O10B 1.375(3) . ?
C37B C38B 1.394(3) . ?
O10B C50B 1.418(3) . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C38B C39B 1.398(4) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.393(4) . ?
C40B N2B 1.382(4) . ?
N2B H2B1 0.8800 . ?
N2B H2B2 0.8800 . ?
C35C C36C 1.379(4) . ?
C35C C40C 1.422(3) . ?
C36C C37C 1.387(3) . ?
C36C H36C 0.9500 . ?
C37C O10C 1.375(3) . ?
C37C C38C 1.394(3) . ?
O10C C50C 1.418(3) . ?
C50C H50H 0.9800 . ?
C50C H50I 0.9800 . ?
C50C H50J 0.9800 . ?
C38C C39C 1.398(4) . ?
C38C H38C 0.9500 . ?
C39C C40C 1.394(4) . ?
C40C N2C 1.383(4) . ?
N2C H2C1 0.8800 . ?
N2C H2C2 0.8800 . ?
C35D C36D 1.379(4) . ?
C35D C40D 1.422(3) . ?
C36D C37D 1.388(3) . ?
C36D H36D 0.9500 . ?
C37D O10D 1.375(3) . ?
C37D C38D 1.395(3) . ?
O10D C50D 1.418(3) . ?
C50D H50L 0.9800 . ?
C50D H50M 0.9800 . ?
C50D H50N 0.9800 . ?
C38D C39D 1.398(4) . ?
C38D H38D 0.9500 . ?
C39D C40D 1.393(4) . ?
C40D N2D 1.382(4) . ?
N2D H2D1 0.8800 . ?
N2D H2D2 0.8800 . ?
O1 Cu1 1.971(2) . ?
O2 Cu2 1.960(2) . ?
O3 Cu1 1.956(2) 2_655 ?
O4 Cu2 1.967(3) 2_655 ?
O6 Cu2 1.974(3) . ?
O7 Cu1 1.959(3) . ?
O8 Cu1 1.961(3) 2_655 ?
O9 Cu2 1.975(3) 2_655 ?
O11 S1B 1.412(8) . ?
O11 S1A 1.459(3) . ?
O11 S1C 1.569(9) . ?
O11 Cu1 2.137(3) . ?
O12 S2B 1.458(4) . ?
O12 S2A 1.542(3) . ?
O12 Cu2 2.150(2) . ?
S2A C54A 1.779(11) . ?
S2A C53A 1.779(7) . ?
C53A H53A 0.9800 . ?
C53A H53B 0.9800 . ?
C53A H53C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
S2B C53B 1.792(14) . ?
S2B C54B 1.797(16) . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
S1A C52A 1.794(10) . ?
S1A C51A 1.830(8) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
S1B C51B 1.786(16) . ?
S1B C52B 1.809(17) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
S1C C51C 1.787(16) . ?
S1C C52C 1.800(16) . ?
C51C H51H 0.9800 . ?
C51C H51I 0.9800 . ?
C51C H51J 0.9800 . ?
C52C H52H 0.9800 . ?
C52C H52I 0.9800 . ?
C52C H52J 0.9800 . ?
Cu1 O3 1.956(2) 2_655 ?
Cu1 O8 1.960(3) 2_655 ?
Cu1 Cu2 2.6427(9) . ?
Cu2 O4 1.967(3) 2_655 ?
Cu2 O9 1.975(3) 2_655 ?

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 C1 O2 126.2(3) . . ?
O1 C1 C2 116.6(3) . . ?
O2 C1 C2 117.1(3) . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 C1 121.5(3) . . ?
C7 C2 C1 119.3(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C8 120.2(3) . . ?
C5 C6 C8 120.0(3) . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C9 C8 C6 179.0(5) . . ?
C8 C9 C10 177.6(4) . . ?
C11 C10 C15 120.8(2) . . ?
C11 C10 C9 119.8(2) . . ?
C15 C10 C9 119.4(2) . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
O5 C12 C11 116.1(2) . . ?
O5 C12 C13 125.2(2) . . ?
C11 C12 C13 118.7(2) . . ?
C12 O5 C25 117.0(2) . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C13 C14 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 C16 120.3(2) . . ?
C13 C14 C16 119.5(2) . . ?
N1 C15 C14 120.8(2) . . ?
N1 C15 C10 121.1(2) . . ?
C14 C15 C10 118.1(2) . . ?
C15 N1 H1A 120.0 . . ?
C15 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C17 C16 C14 177.8(4) . . ?
C16 C17 C18 179.3(4) . . ?
C23 C18 C19 119.5(3) . . ?
C23 C18 C17 119.8(3) . . ?
C19 C18 C17 120.7(3) . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 C24 120.0(3) . . ?
C21 C22 C24 120.4(3) . . ?
C18 C23 C22 121.4(3) . . ?
C18 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
O4 C24 O3 126.2(3) . . ?
O4 C24 C22 117.6(3) . . ?
O3 C24 C22 116.1(3) . . ?
O6 C26 O7 126.8(3) . . ?
O6 C26 C27 115.8(3) . . ?
O7 C26 C27 117.4(3) . . ?
C32 C27 C28 119.5(3) . . ?
C32 C27 C26 119.9(3) . . ?
C28 C27 C26 120.6(3) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C31 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 C33 120.5(4) . . ?
C30 C31 C33 120.3(4) . . ?
C27 C32 C31 120.3(3) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34A C33 C31 175.6(5) . . ?
C41A C42 C43 179.7(5) . . ?
C48 C43 C44 118.7(3) . . ?
C48 C43 C42 120.1(3) . . ?
C44 C43 C42 121.2(4) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 119.2(3) . . ?
C46 C47 C49 120.6(3) . . ?
C48 C47 C49 120.0(3) . . ?
C43 C48 C47 121.6(3) . . ?
C43 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
O9 C49 O8 125.4(3) . . ?
O9 C49 C47 117.8(3) . . ?
O8 C49 C47 116.7(3) . . ?
C33 C34A C35A 177.5(5) . . ?
C36A C35A C40A 120.8(2) . . ?
C36A C35A C34A 119.7(2) . . ?
C40A C35A C34A 119.3(2) . . ?
C35A C36A C37A 121.0(2) . . ?
C35A C36A H36A 119.5 . . ?
C37A C36A H36A 119.5 . . ?
O10A C37A C36A 116.1(2) . . ?
O10A C37A C38A 125.3(2) . . ?
C36A C37A C38A 118.6(2) . . ?
C37A O10A C50A 117.1(3) . . ?
O10A C50A H50A 109.5 . . ?
O10A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
O10A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C37A C38A C39A 121.3(3) . . ?
C37A C38A H38A 119.4 . . ?
C39A C38A H38A 119.4 . . ?
C40A C39A C38A 120.2(2) . . ?
C40A C39A C41A 120.1(3) . . ?
C38A C39A C41A 119.5(3) . . ?
N2A C40A C39A 120.9(3) . . ?
N2A C40A C35A 121.0(3) . . ?
C39A C40A C35A 118.1(2) . . ?
C40A N2A H2A1 120.0 . . ?
C40A N2A H2A2 120.0 . . ?
H2A1 N2A H2A2 120.0 . . ?
C42 C41A C39A 175.4(5) . . ?
C36B C35B C40B 120.7(2) . . ?
C35B C36B C37B 121.0(2) . . ?
C35B C36B H36B 119.5 . . ?
C37B C36B H36B 119.5 . . ?
O10B C37B C36B 116.0(2) . . ?
O10B C37B C38B 125.4(2) . . ?
C36B C37B C38B 118.5(2) . . ?
C37B O10B C50B 117.3(2) . . ?
O10B C50B H50D 109.5 . . ?
O10B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
O10B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C37B C38B C39B 121.1(3) . . ?
C37B C38B H38B 119.4 . . ?
C39B C38B H38B 119.4 . . ?
C40B C39B C38B 120.0(2) . . ?
N2B C40B C39B 120.8(3) . . ?
N2B C40B C35B 121.2(3) . . ?
C39B C40B C35B 117.9(2) . . ?
C40B N2B H2B1 120.0 . . ?
C40B N2B H2B2 120.0 . . ?
H2B1 N2B H2B2 120.0 . . ?
C36C C35C C40C 120.6(3) . . ?
C35C C36C C37C 121.0(2) . . ?
C35C C36C H36C 119.5 . . ?
C37C C36C H36C 119.5 . . ?
O10C C37C C36C 116.1(2) . . ?
O10C C37C C38C 125.2(3) . . ?
C36C C37C C38C 118.5(3) . . ?
C37C O10C C50C 117.2(3) . . ?
O10C C50C H50H 109.5 . . ?
O10C C50C H50I 109.5 . . ?
H50H C50C H50I 109.5 . . ?
O10C C50C H50J 109.5 . . ?
H50H C50C H50J 109.5 . . ?
H50I C50C H50J 109.5 . . ?
C37C C38C C39C 121.1(3) . . ?
C37C C38C H38C 119.5 . . ?
C39C C38C H38C 119.5 . . ?
C40C C39C C38C 120.1(3) . . ?
N2C C40C C39C 120.7(3) . . ?
N2C C40C C35C 120.8(3) . . ?
C39C C40C C35C 117.8(3) . . ?
C40C N2C H2C1 120.0 . . ?
C40C N2C H2C2 120.0 . . ?
H2C1 N2C H2C2 120.0 . . ?
C36D C35D C40D 120.6(2) . . ?
C35D C36D C37D 120.9(2) . . ?
C35D C36D H36D 119.6 . . ?
C37D C36D H36D 119.6 . . ?
O10D C37D C36D 115.9(2) . . ?
O10D C37D C38D 125.1(3) . . ?
C36D C37D C38D 118.3(3) . . ?
C37D O10D C50D 117.1(3) . . ?
O10D C50D H50L 109.5 . . ?
O10D C50D H50M 109.5 . . ?
H50L C50D H50M 109.5 . . ?
O10D C50D H50N 109.5 . . ?
H50L C50D H50N 109.5 . . ?
H50M C50D H50N 109.5 . . ?
C37D C38D C39D 121.0(3) . . ?
C37D C38D H38D 119.5 . . ?
C39D C38D H38D 119.5 . . ?
C40D C39D C38D 120.1(2) . . ?
N2D C40D C39D 120.8(3) . . ?
N2D C40D C35D 121.0(3) . . ?
C39D C40D C35D 117.9(3) . . ?
C40D N2D H2D1 120.0 . . ?
C40D N2D H2D2 120.0 . . ?
H2D1 N2D H2D2 120.0 . . ?
C1 O1 Cu1 123.7(2) . . ?
C1 O2 Cu2 120.8(2) . . ?
C24 O3 Cu1 122.7(2) . 2_655 ?
C24 O4 Cu2 122.5(2) . 2_655 ?
C26 O6 Cu2 124.8(2) . . ?
C26 O7 Cu1 119.5(2) . . ?
C49 O8 Cu1 124.5(2) . 2_655 ?
C49 O9 Cu2 121.1(2) . 2_655 ?
S1B O11 Cu1 138.8(4) . . ?
S1A O11 Cu1 139.6(2) . . ?
S1C O11 Cu1 110.1(4) . . ?
S2B O12 Cu2 128.1(2) . . ?
S2A O12 Cu2 119.01(15) . . ?
O12 S2A C54A 103.4(7) . . ?
O12 S2A C53A 106.3(3) . . ?
C54A S2A C53A 95.5(8) . . ?
S2A C53A H53A 109.5 . . ?
S2A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
S2A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
S2A C54A H54A 109.5 . . ?
S2A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
S2A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
O12 S2B C53B 103.9(6) . . ?
O12 S2B C54B 104.1(19) . . ?
C53B S2B C54B 92.5(14) . . ?
S2B C53B H53D 109.5 . . ?
S2B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
S2B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
S2B C54B H54D 109.5 . . ?
S2B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
S2B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
O11 S1A C52A 100.8(4) . . ?
O11 S1A C51A 106.4(3) . . ?
C52A S1A C51A 90.1(5) . . ?
S1A C51A H51A 109.5 . . ?
S1A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
S1A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
S1A C52A H52A 109.5 . . ?
S1A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
S1A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
O11 S1B C51B 95.0(16) . . ?
O11 S1B C52B 107(2) . . ?
C51B S1B C52B 91.1(15) . . ?
S1B C51B H51D 109.5 . . ?
S1B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
S1B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
S1B C52B H52D 109.5 . . ?
S1B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
S1B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
O11 S1C C51C 78.9(14) . . ?
O11 S1C C52C 107.7(11) . . ?
C51C S1C C52C 95.7(13) . . ?
S1C C51C H51H 109.5 . . ?
S1C C51C H51I 109.5 . . ?
H51H C51C H51I 109.5 . . ?
S1C C51C H51J 109.5 . . ?
H51H C51C H51J 109.5 . . ?
H51I C51C H51J 109.5 . . ?
S1C C52C H52H 109.5 . . ?
S1C C52C H52I 109.5 . . ?
H52H C52C H52I 109.5 . . ?
S1C C52C H52J 109.5 . . ?
H52H C52C H52J 109.5 . . ?
H52I C52C H52J 109.5 . . ?
O3 Cu1 O7 89.09(11) 2_655 . ?
O3 Cu1 O8 89.41(11) 2_655 2_655 ?
O7 Cu1 O8 169.63(10) . 2_655 ?
O3 Cu1 O1 167.03(9) 2_655 . ?
O7 Cu1 O1 89.42(11) . . ?
O8 Cu1 O1 89.74(11) 2_655 . ?
O3 Cu1 O11 94.80(12) 2_655 . ?
O7 Cu1 O11 91.89(11) . . ?
O8 Cu1 O11 98.46(11) 2_655 . ?
O1 Cu1 O11 98.13(12) . . ?
O3 Cu1 Cu2 84.12(7) 2_655 . ?
O7 Cu1 Cu2 86.82(7) . . ?
O8 Cu1 Cu2 82.82(7) 2_655 . ?
O1 Cu1 Cu2 82.93(7) . . ?
O11 Cu1 Cu2 178.32(10) . . ?
O2 Cu2 O4 169.73(9) . 2_655 ?
O2 Cu2 O6 89.61(10) . . ?
O4 Cu2 O6 88.96(11) 2_655 . ?
O2 Cu2 O9 89.64(10) . 2_655 ?
O4 Cu2 O9 89.46(11) 2_655 2_655 ?
O6 Cu2 O9 166.98(9) . 2_655 ?
O2 Cu2 O12 97.58(9) . . ?
O4 Cu2 O12 92.66(10) 2_655 . ?
O6 Cu2 O12 93.53(10) . . ?
O9 Cu2 O12 99.46(9) 2_655 . ?
O2 Cu2 Cu1 85.65(7) . . ?
O4 Cu2 Cu1 84.08(7) 2_655 . ?
O6 Cu2 Cu1 81.60(7) . . ?
O9 Cu2 Cu1 85.38(6) 2_655 . ?
O12 Cu2 Cu1 174.16(7) . . ?

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
O1 C1 C2 C3 178.1(3) . . . . ?
O2 C1 C2 C3 1.0(5) . . . . ?
O1 C1 C2 C7 0.1(5) . . . . ?
O2 C1 C2 C7 -177.1(3) . . . . ?
C7 C2 C3 C4 0.0(6) . . . . ?
C1 C2 C3 C4 -178.0(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C4 C5 C6 C8 177.9(4) . . . . ?
C5 C6 C7 C2 -0.8(6) . . . . ?
C8 C6 C7 C2 -177.5(4) . . . . ?
C3 C2 C7 C6 0.2(5) . . . . ?
C1 C2 C7 C6 178.3(3) . . . . ?
C15 C10 C11 C12 0.8(6) . . . . ?
C9 C10 C11 C12 -179.4(4) . . . . ?
C10 C11 C12 O5 -179.7(3) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C11 C12 O5 C25 171.7(3) . . . . ?
C13 C12 O5 C25 -7.3(5) . . . . ?
O5 C12 C13 C14 179.1(3) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C12 C13 C14 C16 -177.9(4) . . . . ?
C13 C14 C15 N1 179.9(4) . . . . ?
C16 C14 C15 N1 -2.0(6) . . . . ?
C13 C14 C15 C10 0.0(6) . . . . ?
C16 C14 C15 C10 178.1(4) . . . . ?
C11 C10 C15 N1 179.6(4) . . . . ?
C9 C10 C15 N1 -0.2(6) . . . . ?
C11 C10 C15 C14 -0.5(6) . . . . ?
C9 C10 C15 C14 179.7(3) . . . . ?
C23 C18 C19 C20 -0.1(6) . . . . ?
C17 C18 C19 C20 -179.6(4) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C22 -1.1(7) . . . . ?
C20 C21 C22 C23 1.9(6) . . . . ?
C20 C21 C22 C24 -179.6(4) . . . . ?
C19 C18 C23 C22 0.9(6) . . . . ?
C17 C18 C23 C22 -179.6(4) . . . . ?
C21 C22 C23 C18 -1.8(6) . . . . ?
C24 C22 C23 C18 179.7(3) . . . . ?
C23 C22 C24 O4 176.4(3) . . . . ?
C21 C22 C24 O4 -2.1(5) . . . . ?
C23 C22 C24 O3 -5.1(5) . . . . ?
C21 C22 C24 O3 176.5(3) . . . . ?
O6 C26 C27 C32 173.3(3) . . . . ?
O7 C26 C27 C32 -6.2(5) . . . . ?
O6 C26 C27 C28 -3.5(5) . . . . ?
O7 C26 C27 C28 176.9(3) . . . . ?
C32 C27 C28 C29 1.0(5) . . . . ?
C26 C27 C28 C29 177.8(3) . . . . ?
C27 C28 C29 C30 -2.0(6) . . . . ?
C28 C29 C30 C31 2.0(6) . . . . ?
C29 C30 C31 C32 -1.0(6) . . . . ?
C29 C30 C31 C33 -175.2(4) . . . . ?
C28 C27 C32 C31 0.1(6) . . . . ?
C26 C27 C32 C31 -176.8(3) . . . . ?
C30 C31 C32 C27 0.0(6) . . . . ?
C33 C31 C32 C27 174.2(4) . . . . ?
C48 C43 C44 C45 -1.1(6) . . . . ?
C42 C43 C44 C45 179.9(4) . . . . ?
C43 C44 C45 C46 -0.7(7) . . . . ?
C44 C45 C46 C47 0.9(6) . . . . ?
C45 C46 C47 C48 0.5(5) . . . . ?
C45 C46 C47 C49 -175.3(3) . . . . ?
C44 C43 C48 C47 2.6(6) . . . . ?
C42 C43 C48 C47 -178.3(4) . . . . ?
C46 C47 C48 C43 -2.3(6) . . . . ?
C49 C47 C48 C43 173.5(3) . . . . ?
C46 C47 C49 O9 0.4(5) . . . . ?
C48 C47 C49 O9 -175.4(3) . . . . ?
C46 C47 C49 O8 177.5(3) . . . . ?
C48 C47 C49 O8 1.7(5) . . . . ?
C40A C35A C36A C37A 0.00(3) . . . . ?
C34A C35A C36A C37A 175.3(6) . . . . ?
C35A C36A C37A O10A 180.00(3) . . . . ?
C35A C36A C37A C38A 0.00(3) . . . . ?
C36A C37A O10A C50A -66.9(7) . . . . ?
C38A C37A O10A C50A 113.1(7) . . . . ?
O10A C37A C38A C39A 180.00(5) . . . . ?
C36A C37A C38A C39A 0.00(7) . . . . ?
C37A C38A C39A C40A 0.00(9) . . . . ?
C37A C38A C39A C41A -174.8(8) . . . . ?
C38A C39A C40A N2A 180.00(6) . . . . ?
C41A C39A C40A N2A -5.3(8) . . . . ?
C38A C39A C40A C35A 0.00(9) . . . . ?
C41A C39A C40A C35A 174.7(8) . . . . ?
C36A C35A C40A N2A 180.00(4) . . . . ?
C34A C35A C40A N2A 4.7(6) . . . . ?
C36A C35A C40A C39A 0.00(6) . . . . ?
C34A C35A C40A C39A -175.3(5) . . . . ?
C40B C35B C36B C37B -3.8(16) . . . . ?
C35B C36B C37B O10B -168.4(10) . . . . ?
C35B C36B C37B C38B 6.7(14) . . . . ?
C36B C37B O10B C50B 159.6(11) . . . . ?
C38B C37B O10B C50B -15.1(14) . . . . ?
O10B C37B C38B C39B 173.2(10) . . . . ?
C36B C37B C38B C39B -1.4(14) . . . . ?
C37B C38B C39B C40B -6.9(14) . . . . ?
C38B C39B C40B N2B -166.2(12) . . . . ?
C38B C39B C40B C35B 9.6(13) . . . . ?
C36B C35B C40B N2B 171.4(12) . . . . ?
C36B C35B C40B C39B -4.5(14) . . . . ?
C40C C35C C36C C37C -2(3) . . . . ?
C35C C36C C37C O10C 171(2) . . . . ?
C35C C36C C37C C38C -5(3) . . . . ?
C36C C37C O10C C50C -175(3) . . . . ?
C38C C37C O10C C50C 1(3) . . . . ?
O10C C37C C38C C39C -171(2) . . . . ?
C36C C37C C38C C39C 5(3) . . . . ?
C37C C38C C39C C40C 3(3) . . . . ?
C38C C39C C40C N2C 160(2) . . . . ?
C38C C39C C40C C35C -10.1(18) . . . . ?
C36C C35C C40C N2C -161(2) . . . . ?
C36C C35C C40C C39C 9.9(17) . . . . ?
C40D C35D C36D C37D -3.5(19) . . . . ?
C35D C36D C37D O10D -160.6(18) . . . . ?
C35D C36D C37D C38D 10.7(15) . . . . ?
C36D C37D O10D C50D -146.1(17) . . . . ?
C38D C37D O10D C50D 43(2) . . . . ?
O10D C37D C38D C39D 162(2) . . . . ?
C36D C37D C38D C39D -8.3(19) . . . . ?
C37D C38D C39D C40D -1(2) . . . . ?
C38D C39D C40D N2D -166(3) . . . . ?
C38D C39D C40D C35D 8.5(19) . . . . ?
C36D C35D C40D N2D 168(3) . . . . ?
C36D C35D C40D C39D -6.2(17) . . . . ?
O2 C1 O1 Cu1 -3.2(5) . . . . ?
C2 C1 O1 Cu1 180.0(2) . . . . ?
O1 C1 O2 Cu2 -4.6(5) . . . . ?
C2 C1 O2 Cu2 172.3(2) . . . . ?
O4 C24 O3 Cu1 4.5(5) . . . 2_655 ?
C22 C24 O3 Cu1 -173.9(2) . . . 2_655 ?
O3 C24 O4 Cu2 2.1(5) . . . 2_655 ?
C22 C24 O4 Cu2 -179.5(2) . . . 2_655 ?
O7 C26 O6 Cu2 -4.3(5) . . . . ?
C27 C26 O6 Cu2 176.2(2) . . . . ?
O6 C26 O7 Cu1 -2.9(5) . . . . ?
C27 C26 O7 Cu1 176.6(2) . . . . ?
O9 C49 O8 Cu1 9.6(5) . . . 2_655 ?
C47 C49 O8 Cu1 -167.2(2) . . . 2_655 ?
O8 C49 O9 Cu2 -2.5(4) . . . 2_655 ?
C47 C49 O9 Cu2 174.4(2) . . . 2_655 ?
S2B O12 S2A C54A -58.8(8) . . . . ?
Cu2 O12 S2A C54A -174.6(8) . . . . ?
S2B O12 S2A C53A 41.2(4) . . . . ?
Cu2 O12 S2A C53A -74.7(4) . . . . ?
S2A O12 S2B C53B -18.5(9) . . . . ?
Cu2 O12 S2B C53B 71.9(9) . . . . ?
S2A O12 S2B C54B 77.7(16) . . . . ?
Cu2 O12 S2B C54B 168.2(16) . . . . ?
S1B O11 S1A C52A 41.9(8) . . . . ?
S1C O11 S1A C52A -93.1(9) . . . . ?
Cu1 O11 S1A C52A -69.3(5) . . . . ?
S1B O11 S1A C51A 135.1(8) . . . . ?
S1C O11 S1A C51A 0.1(9) . . . . ?
Cu1 O11 S1A C51A 24.0(5) . . . . ?
S1A O11 S1B C51B -43.5(15) . . . . ?
S1C O11 S1B C51B -19.0(15) . . . . ?
Cu1 O11 S1B C51B 69.9(16) . . . . ?
S1A O11 S1B C52B -136(2) . . . . ?
S1C O11 S1B C52B -112(2) . . . . ?
Cu1 O11 S1B C52B -23(2) . . . . ?
S1B O11 S1C C51C -106.5(11) . . . . ?
S1A O11 S1C C51C -78.2(12) . . . . ?
Cu1 O11 S1C C51C 118.0(10) . . . . ?
S1B O11 S1C C52C -14.0(14) . . . . ?
S1A O11 S1C C52C 14.3(14) . . . . ?
Cu1 O11 S1C C52C -149.5(13) . . . . ?

_refine_diff_density_max         1.434
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.104

_shelxl_version_number           2013-4

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.145 0.355 1123 379 ' '
_platon_squeeze_details          ?




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_chemical_properties_physical    Efflorescent
