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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1409932'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Cu N O4'
_chemical_formula_weight         401.91

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

_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                   17.8636(3)
_cell_length_b                   7.9173(2)
_cell_length_c                   25.9511(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.810(2)
_cell_angle_gamma                90
_cell_volume                     3662.19(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15094
_cell_measurement_theta_min      2.8094
_cell_measurement_theta_max      30.9938

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4220
_exptl_crystal_size_mid          0.2985
_exptl_crystal_size_min          0.2277
_exptl_absorpt_coefficient_mu    1.217
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_process_details   
;
'Mon Feb 27 22:35:23 2012'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            22972
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.815
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3739
_reflns_number_gt                3541
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGraph in WINGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0165P)²+5.7084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3739
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31776(2) 0.69619(2) 0.99393(2) 0.01183(6) Uani 1 1 d . . . . .
O1 O 0.26662(6) 0.49681(14) 0.96372(5) 0.0225(2) Uani 1 1 d . . . . .
O3 O 0.35018(6) 0.91431(14) 1.02383(4) 0.0188(2) Uani 1 1 d . . . . .
O2 O 0.30815(6) 0.80333(15) 0.92574(4) 0.0210(2) Uani 1 1 d . . . . .
O4 O 0.30870(6) 0.60674(14) 1.06417(4) 0.0196(2) Uani 1 1 d . . . . .
C2 C 0.45192(8) 0.47005(19) 0.95958(6) 0.0150(3) Uani 1 1 d . . . . .
H2 H 0.4188 0.4454 0.9304 0.018 Uiso 1 1 calc R U . . .
N1 N 0.43094(6) 0.58230(16) 0.99425(5) 0.0137(2) Uani 1 1 d . . . . .
C4 C 0.16698(9) 0.3166(2) 0.93690(7) 0.0236(4) Uani 1 1 d . . . . .
H4A H 0.1869 0.2219 0.9586 0.028 Uiso 1 1 calc R U . . .
H4B H 0.1875 0.3045 0.9026 0.028 Uiso 1 1 calc R U . . .
C5 C 0.08187(10) 0.2995(2) 0.93019(7) 0.0282(4) Uani 1 1 d . . . . .
H5A H 0.0699 0.1848 0.9169 0.034 Uiso 1 1 calc R U . . .
H5B H 0.0616 0.3083 0.9647 0.034 Uiso 1 1 calc R U . . .
C3 C 0.19600(8) 0.48015(19) 0.96080(6) 0.0155(3) Uani 1 1 d . . . . .
C12 C 0.24835(8) 0.87635(18) 0.91016(6) 0.0147(3) Uani 1 1 d . . . . .
C1 C 0.47922(8) 0.61166(19) 1.03501(6) 0.0153(3) Uani 1 1 d . . . . .
H1 H 0.4661 0.6898 1.0607 0.018 Uiso 1 1 calc R U . . .
C13 C 0.24288(8) 0.9490(2) 0.85589(6) 0.0169(3) Uani 1 1 d . . . . .
H13A H 0.2907 0.9298 0.8396 0.020 Uiso 1 1 calc R U . . .
H13B H 0.2343 1.0724 0.8576 0.020 Uiso 1 1 calc R U . . .
C15 C 0.16335(9) 0.9516(2) 0.77139(6) 0.0199(3) Uani 1 1 d . . . . .
C14 C 0.17840(9) 0.8661(2) 0.82305(6) 0.0248(4) Uani 1 1 d . . . . .
H14A H 0.1908 0.7460 0.8174 0.030 Uiso 1 1 calc R U . . .
H14B H 0.1323 0.8700 0.8422 0.030 Uiso 1 1 calc R U . . .
C6 C 0.04114(9) 0.4256(2) 0.89494(7) 0.0258(4) Uani 1 1 d . . . . .
C20 C 0.10973(10) 1.0782(2) 0.76558(7) 0.0280(4) Uani 1 1 d . . . . .
H20 H 0.0824 1.1097 0.7942 0.034 Uiso 1 1 calc R U . . .
C7 C 0.06934(10) 0.4782(3) 0.84917(8) 0.0347(4) Uani 1 1 d . . . . .
H7 H 0.1160 0.4346 0.8396 0.042 Uiso 1 1 calc R U . . .
C11 C -0.02789(10) 0.4893(2) 0.90755(8) 0.0336(4) Uani 1 1 d . . . . .
H11 H -0.0488 0.4541 0.9385 0.040 Uiso 1 1 calc R U . . .
C19 C 0.09534(11) 1.1595(3) 0.71851(8) 0.0335(4) Uani 1 1 d . . . . .
H19 H 0.0585 1.2462 0.7153 0.040 Uiso 1 1 calc R U . . .
C17 C 0.18808(11) 0.9899(3) 0.68181(7) 0.0358(5) Uani 1 1 d . . . . .
H17 H 0.2153 0.9592 0.6530 0.043 Uiso 1 1 calc R U . . .
C16 C 0.20285(10) 0.9083(2) 0.72895(7) 0.0285(4) Uani 1 1 d . . . . .
H16 H 0.2401 0.8226 0.7321 0.034 Uiso 1 1 calc R U . . .
C18 C 0.13425(11) 1.1148(3) 0.67667(7) 0.0339(5) Uani 1 1 d . . . . .
H18 H 0.1242 1.1696 0.6444 0.041 Uiso 1 1 calc R U . . .
C8 C 0.03058(13) 0.5935(3) 0.81705(9) 0.0484(6) Uani 1 1 d . . . . .
H8 H 0.0510 0.6284 0.7859 0.058 Uiso 1 1 calc R U . . .
C10 C -0.06652(11) 0.6046(3) 0.87498(10) 0.0461(6) Uani 1 1 d . . . . .
H10 H -0.1137 0.6472 0.8839 0.055 Uiso 1 1 calc R U . . .
C9 C -0.03709(13) 0.6571(3) 0.83021(10) 0.0517(7) Uani 1 1 d . . . . .
H9 H -0.0633 0.7369 0.8084 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9598(11) . ?
Cu1 O1 1.9612(11) . ?
Cu1 O3 1.9646(11) . ?
Cu1 O4 1.9721(11) . ?
Cu1 N1 2.2132(12) . ?
Cu1 Cu1 2.6053(3) 7_567 ?
O1 C3 1.2656(19) . ?
O3 C3 1.2575(19) 7_567 ?
O2 C12 1.2575(18) . ?
O4 C12 1.2612(18) 7_567 ?
C2 N1 1.3358(19) . ?
C2 C1 1.389(2) 5_667 ?
C2 H2 0.9500 . ?
N1 C1 1.3400(19) . ?
C4 C3 1.512(2) . ?
C4 C5 1.525(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.509(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 O3 1.2575(19) 7_567 ?
C12 O4 1.2612(18) 7_567 ?
C12 C13 1.519(2) . ?
C1 C2 1.389(2) 5_667 ?
C1 H1 0.9500 . ?
C13 C14 1.534(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C20 1.387(2) . ?
C15 C16 1.390(2) . ?
C15 C14 1.510(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C6 C7 1.385(3) . ?
C6 C11 1.391(3) . ?
C20 C19 1.390(3) . ?
C20 H20 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C11 C10 1.395(3) . ?
C11 H11 0.9500 . ?
C19 C18 1.374(3) . ?
C19 H19 0.9500 . ?
C17 C18 1.380(3) . ?
C17 C16 1.393(3) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C8 C9 1.374(4) . ?
C8 H8 0.9500 . ?
C10 C9 1.371(4) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 88.67(5) . . ?
O2 Cu1 O3 88.97(5) . . ?
O1 Cu1 O3 169.31(4) . . ?
O2 Cu1 O4 169.24(4) . . ?
O1 Cu1 O4 90.90(5) . . ?
O3 Cu1 O4 89.47(5) . . ?
O2 Cu1 N1 101.82(5) . . ?
O1 Cu1 N1 94.28(5) . . ?
O3 Cu1 N1 96.40(4) . . ?
O4 Cu1 N1 88.93(4) . . ?
O2 Cu1 Cu1 86.63(3) . 7_567 ?
O1 Cu1 Cu1 84.23(3) . 7_567 ?
O3 Cu1 Cu1 85.22(3) . 7_567 ?
O4 Cu1 Cu1 82.63(3) . 7_567 ?
N1 Cu1 Cu1 171.40(3) . 7_567 ?
C3 O1 Cu1 122.95(10) . . ?
C3 O3 Cu1 121.80(10) 7_567 . ?
C12 O2 Cu1 120.72(10) . . ?
C12 O4 Cu1 124.67(10) 7_567 . ?
N1 C2 C1 121.88(14) . 5_667 ?
N1 C2 H2 119.1 . . ?
C1 C2 H2 119.1 5_667 . ?
C2 N1 C1 116.89(13) . . ?
C2 N1 Cu1 124.45(10) . . ?
C1 N1 Cu1 118.17(10) . . ?
C3 C4 C5 115.80(14) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C4 116.56(14) . . ?
C6 C5 H5A 108.2 . . ?
C4 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
C4 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
O3 C3 O1 125.73(14) 7_567 . ?
O3 C3 C4 119.00(13) 7_567 . ?
O1 C3 C4 115.27(13) . . ?
O2 C12 O4 125.31(14) . 7_567 ?
O2 C12 C13 118.25(13) . . ?
O4 C12 C13 116.43(13) 7_567 . ?
N1 C1 C2 121.23(14) . 5_667 ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 5_667 . ?
C12 C13 C14 110.65(13) . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C20 C15 C16 118.37(16) . . ?
C20 C15 C14 120.09(15) . . ?
C16 C15 C14 121.53(16) . . ?
C15 C14 C13 112.59(13) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C7 C6 C11 118.14(18) . . ?
C7 C6 C5 122.06(17) . . ?
C11 C6 C5 119.77(17) . . ?
C15 C20 C19 121.09(17) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C6 C11 C10 120.3(2) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C18 C19 C20 120.10(18) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C17 C16 120.48(18) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C15 C16 C17 120.33(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C19 C18 C17 119.62(17) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C10 C11 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1409933'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H44 Cu2 N2 O8 S'
_chemical_formula_weight         911.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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                   9.8067(4)
_cell_length_b                   11.9518(5)
_cell_length_c                   19.7047(7)
_cell_angle_alpha                83.844(3)
_cell_angle_beta                 79.762(3)
_cell_angle_gamma                69.662(4)
_cell_volume                     2128.50(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    5931
_cell_measurement_theta_min      1.8157
_cell_measurement_theta_max      31.0292

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6302
_exptl_crystal_size_mid          0.2438
_exptl_crystal_size_min          0.1412
_exptl_absorpt_coefficient_mu    1.104
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   
;
'Thu Jun 28 21:25:41 2012'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            19202
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8699
_reflns_number_gt                6896
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGraph in WINGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0422P)²+0.7839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8699
_refine_ls_number_parameters     582
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.89417(3) 0.04032(2) 0.05147(2) 0.03559(9) Uani 1 1 d . . . . .
Cu2 Cu 0.90423(3) 0.49178(3) 0.46384(2) 0.04502(10) Uani 1 1 d . . . . .
S1 S 0.42965(7) 0.42306(7) 0.27728(4) 0.0602(2) Uani 1 1 d . . . . .
O3 O 0.9841(2) 0.59437(16) 0.39464(10) 0.0555(5) Uani 1 1 d . . . . .
O2 O 0.76877(18) 0.63608(15) 0.51053(10) 0.0514(5) Uani 1 1 d . . . . .
O6 O 0.9057(2) 0.19307(14) 0.00811(9) 0.0508(5) Uani 1 1 d . . . . .
O8 O 0.9151(2) -0.12567(15) 0.07986(10) 0.0653(6) Uani 1 1 d . . . . .
O4 O 1.06682(19) 0.34880(16) 0.42876(11) 0.0586(5) Uani 1 1 d . . . . .
C18 C 0.9684(4) 1.0021(3) 0.3468(2) 0.0752(9) Uani 1 1 d . . . . .
H18 H 1.0555 1.0035 0.3194 0.090 Uiso 1 1 calc R U . . .
O7 O 1.0590(2) 0.02243(18) 0.10141(10) 0.0607(5) Uani 1 1 d . . . . .
C3 C 0.7566(3) 0.8790(2) 0.61322(18) 0.0625(8) Uani 1 1 d . . . . .
H3A H 0.8179 0.8322 0.6468 0.075 Uiso 1 1 calc R U . . .
H3B H 0.8188 0.9075 0.5767 0.075 Uiso 1 1 calc R U . . .
N2 N 0.7240(2) 0.13418(17) 0.13216(10) 0.0417(5) Uani 1 1 d . . . . .
C13 C 0.9272(3) 0.9019(3) 0.34853(15) 0.0588(7) Uani 1 1 d . . . . .
N1 N 0.7499(2) 0.47040(17) 0.40372(12) 0.0433(5) Uani 1 1 d . . . . .
C14 C 0.7957(4) 0.9037(3) 0.3882(2) 0.0778(10) Uani 1 1 d . . . . .
H14 H 0.7640 0.8384 0.3898 0.093 Uiso 1 1 calc R U . . .
C8 C 0.5094(5) 1.1974(3) 0.6508(2) 0.0939(13) Uani 1 1 d . . . . .
H8 H 0.4946 1.2737 0.6304 0.113 Uiso 1 1 calc R U . . .
C31 C 1.0579(3) 0.3535(2) -0.13860(15) 0.0587(8) Uani 1 1 d . . . . .
H31A H 1.1606 0.3232 -0.1324 0.070 Uiso 1 1 calc R U . . .
H31B H 1.0457 0.3091 -0.1742 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5469(3) 0.3095(2) 0.22223(12) 0.0430(6) Uani 1 1 d . . . . .
C32 C 1.0157(3) 0.4836(2) -0.16083(12) 0.0402(5) Uani 1 1 d . . . . .
C26 C 0.5115(3) 0.3062(2) 0.15772(13) 0.0532(7) Uani 1 1 d . . . . .
H26 H 0.4273 0.3624 0.1437 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5563(4) 0.9738(3) 0.71061(18) 0.0728(9) Uani 1 1 d . . . . .
H5 H 0.5732 0.8983 0.7325 0.087 Uiso 1 1 calc R U . . .
C2 C 0.6946(3) 0.7990(2) 0.58284(17) 0.0547(7) Uani 1 1 d . . . . .
H2A H 0.6265 0.7758 0.6187 0.066 Uiso 1 1 calc R U . . .
H2B H 0.6392 0.8447 0.5470 0.066 Uiso 1 1 calc R U . . .
C24 C 0.6695(3) 0.2207(2) 0.24162(13) 0.0484(6) Uani 1 1 d . . . . .
H24 H 0.6946 0.2185 0.2852 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6395(3) 0.9856(2) 0.64778(17) 0.0566(7) Uani 1 1 d . . . . .
C12 C 1.0206(4) 0.7962(3) 0.30785(17) 0.0732(9) Uani 1 1 d . . . . .
H12A H 1.0674 0.8239 0.2650 0.088 Uiso 1 1 calc R U . . .
H12B H 0.9577 0.7562 0.2961 0.088 Uiso 1 1 calc R U . . .
C33 C 0.9240(3) 0.5307(2) -0.20995(14) 0.0530(7) Uani 1 1 d . . . . .
H33 H 0.8909 0.4802 -0.2303 0.064 Uiso 1 1 calc R U . . .
C35 C 0.9246(4) 0.7243(3) -0.19969(19) 0.0795(11) Uani 1 1 d . . . . .
H35 H 0.8945 0.8051 -0.2132 0.095 Uiso 1 1 calc R U . . .
C37 C 1.0602(3) 0.5621(3) -0.13079(14) 0.0542(7) Uani 1 1 d . . . . .
H37 H 1.1223 0.5335 -0.0976 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7664(3) 0.4890(3) 0.33561(16) 0.0590(8) Uani 1 1 d . . . . .
H21 H 0.8451 0.5127 0.3141 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6356(3) 0.4386(2) 0.43310(14) 0.0473(6) Uani 1 1 d . . . . .
H19 H 0.6223 0.4254 0.4808 0.057 Uiso 1 1 calc R U . . .
C17 C 0.8834(4) 1.1001(3) 0.3849(2) 0.0874(11) Uani 1 1 d . . . . .
H17 H 0.9145 1.1654 0.3841 0.105 Uiso 1 1 calc R U . . .
C36 C 1.0130(4) 0.6828(3) -0.14978(17) 0.0708(10) Uani 1 1 d . . . . .
H36 H 1.0413 0.7353 -0.1286 0.085 Uiso 1 1 calc R U . . .
C20 C 0.5351(3) 0.4238(2) 0.39696(13) 0.0465(6) Uani 1 1 d . . . . .
H20 H 0.4552 0.4029 0.4199 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6169(4) 1.0984(3) 0.6188(2) 0.0770(10) Uani 1 1 d . . . . .
H9 H 0.6736 1.1098 0.5772 0.092 Uiso 1 1 calc R U . . .
C27 C 0.6030(3) 0.2183(2) 0.11463(13) 0.0517(7) Uani 1 1 d . . . . .
H27 H 0.5793 0.2175 0.0711 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4265(4) 1.1813(3) 0.7120(2) 0.0866(11) Uani 1 1 d . . . . .
H7 H 0.3546 1.2467 0.7332 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7105(4) 1.0027(4) 0.4256(2) 0.0965(13) Uani 1 1 d . . . . .
H15 H 0.6224 1.0028 0.4526 0.116 Uiso 1 1 calc R U . . .
C23 C 0.5559(2) 0.4405(2) 0.32641(13) 0.0434(6) Uani 1 1 d . . . . .
C30 C 0.9633(4) 0.3356(2) -0.07173(16) 0.0659(9) Uani 1 1 d . . . . .
H30A H 0.9807 0.3773 -0.0363 0.079 Uiso 1 1 calc R U . . .
H30B H 0.8609 0.3728 -0.0778 0.079 Uiso 1 1 calc R U . . .
C16 C 0.7536(5) 1.0999(3) 0.4234(2) 0.0913(12) Uani 1 1 d . . . . .
H16 H 0.6945 1.1661 0.4483 0.110 Uiso 1 1 calc R U . . .
C6 C 0.4490(4) 1.0703(4) 0.74199(19) 0.0844(11) Uani 1 1 d . . . . .
H6 H 0.3921 1.0592 0.7836 0.101 Uiso 1 1 calc R U . . .
C34 C 0.8810(4) 0.6487(3) -0.22932(18) 0.0751(10) Uani 1 1 d . . . . .
H34 H 0.8208 0.6776 -0.2633 0.090 Uiso 1 1 calc R U . . .
C28 C 0.7538(3) 0.1358(2) 0.19545(13) 0.0451(6) Uani 1 1 d . . . . .
H28 H 0.8360 0.0763 0.2091 0.054 Uiso 1 1 calc R U . . .
C29 C 0.9873(3) 0.2075(2) -0.04588(14) 0.0506(7) Uani 1 1 d . . . . .
C1 C 0.8088(3) 0.6869(2) 0.55250(15) 0.0466(6) Uani 1 1 d . . . . .
C22 C 0.6736(3) 0.4751(3) 0.29516(15) 0.0624(8) Uani 1 1 d . . . . .
H22 H 0.6897 0.4888 0.2475 0.075 Uiso 1 1 calc R U . . .
C10 C 1.0855(3) 0.6305(2) 0.40319(16) 0.0504(7) Uani 1 1 d . . . . .
C11 C 1.1389(3) 0.7061(3) 0.34529(17) 0.0655(8) Uani 1 1 d . . . . .
H11A H 1.2098 0.6533 0.3117 0.079 Uiso 1 1 calc R U . . .
H11B H 1.1902 0.7491 0.3641 0.079 Uiso 1 1 calc R U . . .
O1 O 0.8512(2) 0.39358(17) 0.54427(12) 0.0613(5) Uani 1 1 d . . . . .
O5 O 0.7614(2) 0.04149(18) -0.01281(11) 0.0625(5) Uani 1 1 d . . . . .
C38 C 0.8075(3) 0.0144(3) -0.07412(18) 0.0652(9) Uani 1 1 d . . . . .
C39A C 0.6769(5) 0.0039(6) -0.1066(3) 0.0486(15) Uani 0.509(6) 1 d D . P A 1
H39A H 0.6868 0.0345 -0.1541 0.058 Uiso 0.509(6) 1 calc R U P A 1
H39B H 0.6922 -0.0806 -0.1078 0.058 Uiso 0.509(6) 1 calc R U P A 1
C40A C 0.5186(5) 0.0636(4) -0.0744(3) 0.0610(18) Uani 0.509(6) 1 d D . P A 1
H40A H 0.5137 0.0256 -0.0284 0.073 Uiso 0.509(6) 1 calc R U P A 1
H40B H 0.4636 0.0321 -0.0990 0.073 Uiso 0.509(6) 1 calc R U P A 1
C41A C 0.4175(7) 0.1938(4) -0.0631(4) 0.062(3) Uani 0.509(6) 1 d DG . P A 1
C42A C 0.3036(7) 0.2513(6) -0.0125(3) 0.064(2) Uani 0.509(6) 1 d G . P A 1
H42A H 0.2349 0.2154 0.0077 0.077 Uiso 0.509(6) 1 calc R U P A 1
C43A C 0.2922(7) 0.3624(6) 0.0079(4) 0.069(4) Uani 0.509(6) 1 d G . P A 1
H43A H 0.2160 0.4008 0.0417 0.083 Uiso 0.509(6) 1 calc R U P A 1
C44A C 0.3948(7) 0.4160(5) -0.0224(4) 0.056(2) Uani 0.509(6) 1 d G . P A 1
H44A H 0.3873 0.4903 -0.0087 0.067 Uiso 0.509(6) 1 calc R U P A 1
C45A C 0.5088(6) 0.3586(5) -0.0730(3) 0.0515(17) Uani 0.509(6) 1 d G . P A 1
H45A H 0.5775 0.3944 -0.0932 0.062 Uiso 0.509(6) 1 calc R U P A 1
C46A C 0.5202(5) 0.2475(5) -0.0933(3) 0.0408(18) Uani 0.509(6) 1 d G . P A 1
H46A H 0.5964 0.2090 -0.1272 0.049 Uiso 0.509(6) 1 calc R U P A 1
C39B C 0.7150(7) 0.0538(5) -0.1353(3) 0.0494(16) Uani 0.491(6) 1 d D . P A 2
H39C H 0.7796 0.0216 -0.1771 0.059 Uiso 0.491(6) 1 calc R U P A 2
H39D H 0.6397 0.0164 -0.1265 0.059 Uiso 0.491(6) 1 calc R U P A 2
C40B C 0.6405(6) 0.1861(5) -0.1492(3) 0.064(2) Uani 0.491(6) 1 d D . P A 2
H40C H 0.7209 0.2174 -0.1626 0.077 Uiso 0.491(6) 1 calc R U P A 2
H40D H 0.5986 0.1911 -0.1909 0.077 Uiso 0.491(6) 1 calc R U P A 2
C41B C 0.5278(7) 0.2776(6) -0.1057(4) 0.076(3) Uani 0.491(6) 1 d DG . P A 2
C42B C 0.4708(8) 0.2007(4) -0.0613(4) 0.055(2) Uani 0.491(6) 1 d G . P A 2
H42B H 0.5032 0.1198 -0.0696 0.066 Uiso 0.491(6) 1 calc R U P A 2
C43B C 0.3654(8) 0.2448(6) -0.0046(4) 0.066(2) Uani 0.491(6) 1 d G . P A 2
H43B H 0.3273 0.1934 0.0251 0.079 Uiso 0.491(6) 1 calc R U P A 2
C44B C 0.3170(8) 0.3658(7) 0.0077(4) 0.059(3) Uani 0.491(6) 1 d G . P A 2
H44B H 0.2464 0.3953 0.0457 0.071 Uiso 0.491(6) 1 calc R U P A 2
C45B C 0.3739(10) 0.4427(4) -0.0367(5) 0.086(5) Uani 0.491(6) 1 d G . P A 2
H45B H 0.3415 0.5236 -0.0284 0.103 Uiso 0.491(6) 1 calc R U P A 2
C46B C 0.4793(9) 0.3986(6) -0.0934(4) 0.094(4) Uani 0.491(6) 1 d G . P A 2
H46B H 0.5175 0.4500 -0.1231 0.113 Uiso 0.491(6) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O8 1.9521(17) . ?
Cu1 O6 1.9624(16) . ?
Cu1 O5 1.9669(19) . ?
Cu1 O7 1.9768(19) . ?
Cu1 N2 2.1700(19) . ?
Cu1 Cu1 2.6236(5) 2_755 ?
Cu2 O1 1.973(2) . ?
Cu2 O2 1.9746(17) . ?
Cu2 O3 1.9762(19) . ?
Cu2 O4 1.9768(17) . ?
Cu2 N1 2.175(2) . ?
Cu2 Cu2 2.6204(6) 2_766 ?
S1 C25 1.769(2) . ?
S1 C23 1.779(2) . ?
O3 C10 1.257(3) . ?
O2 C1 1.263(3) . ?
O6 C29 1.247(3) . ?
O8 C29 1.258(3) 2_755 ?
O4 C1 1.254(3) 2_766 ?
C18 C17 1.385(5) . ?
C18 C13 1.386(4) . ?
C18 H18 0.9300 . ?
O7 C38 1.264(4) 2_755 ?
C3 C4 1.515(4) . ?
C3 C2 1.516(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
N2 C28 1.334(3) . ?
N2 C27 1.334(3) . ?
C13 C14 1.379(4) . ?
C13 C12 1.493(4) . ?
N1 C19 1.324(3) . ?
N1 C21 1.327(4) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9300 . ?
C8 C7 1.364(5) . ?
C8 C9 1.402(5) . ?
C8 H8 0.9300 . ?
C31 C32 1.500(3) . ?
C31 C30 1.512(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C25 C24 1.381(3) . ?
C25 C26 1.384(3) . ?
C32 C33 1.379(4) . ?
C32 C37 1.384(4) . ?
C26 C27 1.377(3) . ?
C26 H26 0.9300 . ?
C5 C6 1.378(5) . ?
C5 C4 1.379(5) . ?
C5 H5 0.9300 . ?
C2 C1 1.515(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C24 C28 1.375(3) . ?
C24 H24 0.9300 . ?
C4 C9 1.366(4) . ?
C12 C11 1.521(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C33 C34 1.358(4) . ?
C33 H33 0.9300 . ?
C35 C34 1.346(5) . ?
C35 C36 1.365(5) . ?
C35 H35 0.9300 . ?
C37 C36 1.385(4) . ?
C37 H37 0.9300 . ?
C21 C22 1.372(4) . ?
C21 H21 0.9300 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9300 . ?
C17 C16 1.362(6) . ?
C17 H17 0.9300 . ?
C36 H36 0.9300 . ?
C20 C23 1.372(4) . ?
C20 H20 0.9300 . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C7 C6 1.354(5) . ?
C7 H7 0.9300 . ?
C15 C16 1.362(6) . ?
C15 H15 0.9300 . ?
C23 C22 1.381(4) . ?
C30 C29 1.511(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C34 H34 0.9300 . ?
C28 H28 0.9300 . ?
C29 O8 1.258(3) 2_755 ?
C1 O4 1.254(3) 2_766 ?
C22 H22 0.9300 . ?
C10 O1 1.257(3) 2_766 ?
C10 C11 1.512(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
O1 C10 1.257(3) 2_766 ?
O5 C38 1.248(4) . ?
C38 O7 1.264(4) 2_755 ?
C38 C39B 1.570(6) . ?
C38 C39A 1.576(6) . ?
C39A C40A 1.515(3) . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C40A C41A 1.542(4) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C42A H42A 0.9300 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9300 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9300 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9300 . ?
C46A H46A 0.9300 . ?
C39B C40B 1.512(3) . ?
C39B H39C 0.9700 . ?
C39B H39D 0.9700 . ?
C40B C41B 1.475(5) . ?
C40B H40C 0.9700 . ?
C40B H40D 0.9700 . ?
C41B C42B 1.3900 . ?
C41B C46B 1.3900 . ?
C42B C43B 1.3900 . ?
C42B H42B 0.9300 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9300 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9300 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9300 . ?
C46B H46B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cu1 O6 168.46(7) . . ?
O8 Cu1 O5 90.14(10) . . ?
O6 Cu1 O5 89.14(9) . . ?
O8 Cu1 O7 87.77(9) . . ?
O6 Cu1 O7 90.65(9) . . ?
O5 Cu1 O7 168.52(7) . . ?
O8 Cu1 N2 101.25(8) . . ?
O6 Cu1 N2 90.27(7) . . ?
O5 Cu1 N2 96.51(8) . . ?
O7 Cu1 N2 94.97(8) . . ?
O8 Cu1 Cu1 87.66(5) . 2_755 ?
O6 Cu1 Cu1 80.80(5) . 2_755 ?
O5 Cu1 Cu1 85.23(6) . 2_755 ?
O7 Cu1 Cu1 83.41(6) . 2_755 ?
N2 Cu1 Cu1 170.89(6) . 2_755 ?
O1 Cu2 O2 88.92(8) . . ?
O1 Cu2 O3 168.60(8) . . ?
O2 Cu2 O3 89.38(8) . . ?
O1 Cu2 O4 89.28(9) . . ?
O2 Cu2 O4 168.80(7) . . ?
O3 Cu2 O4 90.20(8) . . ?
O1 Cu2 N1 94.52(8) . . ?
O2 Cu2 N1 96.97(7) . . ?
O3 Cu2 N1 96.88(8) . . ?
O4 Cu2 N1 94.20(7) . . ?
O1 Cu2 Cu2 84.44(6) . 2_766 ?
O2 Cu2 Cu2 85.08(5) . 2_766 ?
O3 Cu2 Cu2 84.18(6) . 2_766 ?
O4 Cu2 Cu2 83.74(5) . 2_766 ?
N1 Cu2 Cu2 177.69(5) . 2_766 ?
C25 S1 C23 101.31(11) . . ?
C10 O3 Cu2 123.3(2) . . ?
C1 O2 Cu2 122.06(16) . . ?
C29 O6 Cu1 126.69(16) . . ?
C29 O8 Cu1 118.91(17) 2_755 . ?
C1 O4 Cu2 123.75(17) 2_766 . ?
C17 C18 C13 121.7(4) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C38 O7 Cu1 123.47(18) 2_755 . ?
C4 C3 C2 113.5(2) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C28 N2 C27 117.1(2) . . ?
C28 N2 Cu1 120.87(16) . . ?
C27 N2 Cu1 119.14(16) . . ?
C14 C13 C18 117.8(3) . . ?
C14 C13 C12 120.9(3) . . ?
C18 C13 C12 121.2(3) . . ?
C19 N1 C21 117.0(2) . . ?
C19 N1 Cu2 121.85(18) . . ?
C21 N1 Cu2 121.13(17) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C32 C31 C30 110.4(2) . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C24 C25 C26 118.2(2) . . ?
C24 C25 S1 123.01(19) . . ?
C26 C25 S1 118.77(19) . . ?
C33 C32 C37 117.3(2) . . ?
C33 C32 C31 120.7(2) . . ?
C37 C32 C31 121.9(3) . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C1 C2 C3 114.8(2) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C28 C24 C25 118.9(2) . . ?
C28 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C9 C4 C5 117.4(3) . . ?
C9 C4 C3 120.7(3) . . ?
C5 C4 C3 121.9(3) . . ?
C13 C12 C11 114.1(3) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C34 C33 C32 121.7(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C32 C37 C36 120.6(3) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
N1 C21 C22 123.5(3) . . ?
N1 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
N1 C19 C20 123.8(3) . . ?
N1 C19 H19 118.1 . . ?
C20 C19 H19 118.1 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C23 C20 C19 118.4(2) . . ?
C23 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C4 C9 C8 120.9(3) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N2 C27 C26 123.3(2) . . ?
N2 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C20 C23 C22 118.4(2) . . ?
C20 C23 S1 120.29(19) . . ?
C22 C23 S1 121.2(2) . . ?
C29 C30 C31 115.9(2) . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
C31 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
N2 C28 C24 123.5(2) . . ?
N2 C28 H28 118.3 . . ?
C24 C28 H28 118.3 . . ?
O6 C29 O8 125.8(2) . 2_755 ?
O6 C29 C30 115.7(2) . . ?
O8 C29 C30 118.5(2) 2_755 . ?
O4 C1 O2 125.3(2) 2_766 . ?
O4 C1 C2 118.3(2) 2_766 . ?
O2 C1 C2 116.4(2) . . ?
C21 C22 C23 118.8(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
O3 C10 O1 124.9(3) . 2_766 ?
O3 C10 C11 117.8(3) . . ?
O1 C10 C11 117.2(3) 2_766 . ?
C10 C11 C12 115.8(3) . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C10 O1 Cu2 123.14(17) 2_766 . ?
C38 O5 Cu1 122.17(18) . . ?
O5 C38 O7 125.6(3) . 2_755 ?
O5 C38 C39B 125.9(3) . . ?
O7 C38 C39B 106.3(3) 2_755 . ?
O5 C38 C39A 108.4(3) . . ?
O7 C38 C39A 124.5(3) 2_755 . ?
C40A C39A C38 120.6(4) . . ?
C40A C39A H39A 107.2 . . ?
C38 C39A H39A 107.2 . . ?
C40A C39A H39B 107.2 . . ?
C38 C39A H39B 107.2 . . ?
H39A C39A H39B 106.8 . . ?
C39A C40A C41A 135.1(5) . . ?
C39A C40A H40A 103.4 . . ?
C41A C40A H40A 103.4 . . ?
C39A C40A H40B 103.4 . . ?
C41A C40A H40B 103.4 . . ?
H40A C40A H40B 105.2 . . ?
C42A C41A C46A 120.0 . . ?
C42A C41A C40A 135.2(5) . . ?
C46A C41A C40A 96.7(4) . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C40B C39B C38 117.7(4) . . ?
C40B C39B H39C 107.9 . . ?
C38 C39B H39C 107.9 . . ?
C40B C39B H39D 107.9 . . ?
C38 C39B H39D 107.9 . . ?
H39C C39B H39D 107.2 . . ?
C41B C40B C39B 131.3(5) . . ?
C41B C40B H40C 104.4 . . ?
C39B C40B H40C 104.4 . . ?
C41B C40B H40D 104.4 . . ?
C39B C40B H40D 104.4 . . ?
H40C C40B H40D 105.6 . . ?
C42B C41B C46B 120.0 . . ?
C42B C41B C40B 97.4(6) . . ?
C46B C41B C40B 142.2(6) . . ?
C41B C42B C43B 120.0 . . ?
C41B C42B H42B 120.0 . . ?
C43B C42B H42B 120.0 . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C45B C46B C41B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C41B C46B H46B 120.0 . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.064



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1409934'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H27 Cu N2 O5 S, 1(O)'
_chemical_formula_sum            'C28 H27 Cu N2 O6 S'
_chemical_formula_weight         583.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   23.9841(6)
_cell_length_b                   5.88310(10)
_cell_length_c                   41.7264(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.501(3)
_cell_angle_gamma                90
_cell_volume                     5645.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    7885
_cell_measurement_theta_min      3.8180
_cell_measurement_theta_max      66.4420

_exptl_crystal_description       prism
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5229
_exptl_crystal_size_mid          0.1314
_exptl_crystal_size_min          0.0215
_exptl_absorpt_coefficient_mu    2.146
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   
;
2015-06-30 # Formatted by publCIF
 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            19345
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         3.844
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_full        66.601
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4922
_reflns_number_gt                4232
_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_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGraph in WINGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.1478P)²+15.7126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4922
_refine_ls_number_parameters     344
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2323
_refine_ls_wR_factor_gt          0.2203
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.82326(12) 0.5000 0.0355(3) Uani 1 2 d S TU P . .
Cu2 Cu 0.2500 0.2500 0.2500 0.0695(4) Uani 1 2 d S U P . .
S1 S 0.10863(7) 0.7879(3) 0.34017(3) 0.0879(6) Uani 1 1 d . U . . .
O1 O 0.32401(11) 0.8201(5) 0.48934(7) 0.0447(6) Uani 1 1 d . U . . .
O2 O 0.34346(13) 0.4618(5) 0.50583(8) 0.0557(7) Uani 1 1 d . U . . .
O5 O 0.2500 1.2001(7) 0.5000 0.0625(13) Uani 1 2 d S TU P . .
H5A H 0.2150 1.2919 0.4822 0.094 Uiso 0.5 1 d R U P . .
H5B H 0.2865 1.2919 0.4953 0.094 Uiso 0.5 1 d R U P . .
N1 N 0.20786(13) 0.8006(5) 0.45044(8) 0.0395(7) Uani 1 1 d . U . . .
O3 O 0.29496(18) 0.0592(8) 0.28630(8) 0.0804(11) Uani 1 1 d . U . . .
N2 N 0.21037(16) 0.3999(8) 0.28152(8) 0.0570(9) Uani 1 1 d . U . . .
C1 C 0.35500(15) 0.6416(7) 0.49377(9) 0.0387(8) Uani 1 1 d . U . . .
O4 O 0.3588(2) 0.3171(8) 0.29342(12) 0.0971(14) Uani 1 1 d . U . . .
C13 C 0.21962(18) 0.6380(7) 0.43053(10) 0.0453(9) Uani 1 1 d . U . . .
H13 H 0.2481 0.5286 0.4401 0.054 Uiso 1 1 calc R U . . .
C9 C 0.16726(17) 0.9524(7) 0.43663(10) 0.0477(9) Uani 1 1 d . U . . .
H9 H 0.1579 1.0643 0.4503 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3406(2) 0.2014(7) 0.43302(13) 0.0554(10) Uani 1 1 d . U . . .
H4 H 0.3418 0.1154 0.4522 0.066 Uiso 1 1 calc R U . . .
C10 C 0.13809(18) 0.9528(8) 0.40286(10) 0.0521(10) Uani 1 1 d . U . . .
H10 H 0.1101 1.0651 0.3939 0.062 Uiso 1 1 calc R U . . .
C2 C 0.41075(16) 0.6583(7) 0.48356(12) 0.0498(10) Uani 1 1 d . U . . .
H2A H 0.4431 0.6935 0.5033 0.060 Uiso 1 1 calc R U . . .
H2B H 0.4073 0.7834 0.4676 0.060 Uiso 1 1 calc R U . . .
C12 C 0.19192(19) 0.6252(8) 0.39705(11) 0.0536(10) Uani 1 1 d . U . . .
H12 H 0.2009 0.5079 0.3841 0.064 Uiso 1 1 calc R U . . .
C30 C 0.37913(17) 0.3809(7) 0.43521(11) 0.0472(9) Uani 1 1 d . U . . .
C11 C 0.15042(18) 0.7869(8) 0.38248(11) 0.0496(10) Uani 1 1 d . U . . .
C19 C 0.3438(3) 0.1356(9) 0.30064(11) 0.0621(12) Uani 1 1 d . U . . .
C28 C 0.4744(2) -0.0731(8) 0.37340(12) 0.0573(10) Uani 1 1 d . U . . .
C20 C 0.3816(2) -0.0155(8) 0.32865(11) 0.0561(11) Uani 1 1 d . U . . .
H20A H 0.3607 -0.0409 0.3454 0.067 Uiso 1 1 calc R U . . .
H20B H 0.3867 -0.1637 0.3191 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3004(2) 0.1474(8) 0.40264(14) 0.0625(11) Uani 1 1 d . U . . .
H5 H 0.2748 0.0246 0.4014 0.075 Uiso 1 1 calc R U . . .
C3 C 0.42429(18) 0.4383(8) 0.46767(12) 0.0559(10) Uani 1 1 d . U . . .
H3A H 0.4623 0.4530 0.4635 0.067 Uiso 1 1 calc R U . . .
H3B H 0.4268 0.3128 0.4835 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1512(2) 0.6268(10) 0.31967(10) 0.0624(12) Uani 1 1 d . U . . .
C8 C 0.3755(2) 0.5056(8) 0.40644(12) 0.0564(10) Uani 1 1 d . U . . .
H8 H 0.4008 0.6291 0.4073 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3352(2) 0.4504(9) 0.37641(12) 0.0639(12) Uani 1 1 d . U . . .
H7 H 0.3336 0.5362 0.3572 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4848(2) -0.0008(9) 0.40571(13) 0.0662(12) Uani 1 1 d . U . . .
H23 H 0.4689 0.1377 0.4102 0.079 Uiso 1 1 calc R U . . .
C6 C 0.2978(2) 0.2721(9) 0.37456(14) 0.0633(12) Uani 1 1 d . U . . .
H6 H 0.2705 0.2355 0.3542 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5410(2) -0.3322(10) 0.42586(16) 0.0755(14) Uani 1 1 d . U . . .
H25 H 0.5642 -0.4183 0.4437 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5182(2) -0.1291(12) 0.43163(14) 0.0762(14) Uani 1 1 d . U . . .
H24 H 0.5254 -0.0760 0.4537 0.091 Uiso 1 1 calc R U . . .
C27 C 0.4962(2) -0.2800(9) 0.36750(15) 0.0642(12) Uani 1 1 d . U . . .
H27 H 0.4884 -0.3351 0.3455 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5297(2) -0.4076(9) 0.39398(15) 0.0707(13) Uani 1 1 d . U . . .
H26 H 0.5448 -0.5483 0.3897 0.085 Uiso 1 1 calc R U . . .
C15 C 0.1322(3) 0.4265(13) 0.30576(15) 0.0866(18) Uani 1 1 d . U . . .
H15 H 0.0986 0.3600 0.3090 0.104 Uiso 1 1 calc R U . . .
C21 C 0.4400(2) 0.0805(10) 0.34561(15) 0.0765(15) Uani 1 1 d . U . . .
H21A H 0.4354 0.2299 0.3549 0.092 Uiso 1 1 calc R U . . .
H21B H 0.4617 0.1014 0.3291 0.092 Uiso 1 1 calc R U . . .
C16 C 0.1624(3) 0.3186(13) 0.28663(18) 0.094(2) Uani 1 1 d . U . . .
H16 H 0.1480 0.1791 0.2766 0.113 Uiso 1 1 calc R U . . .
C17 C 0.2296(2) 0.5897(13) 0.2956(2) 0.094(2) Uani 1 1 d . U . . .
H17 H 0.2643 0.6492 0.2927 0.112 Uiso 1 1 calc R U . . .
C18 C 0.2014(3) 0.7092(13) 0.3147(2) 0.100(2) Uani 1 1 d . U . . .
H18 H 0.2167 0.8483 0.3244 0.120 Uiso 1 1 calc R U . . .
O6 O 0.3163(4) 0.6147(17) 0.2572(2) 0.094(2) Uiso 0.5 1 d . . P . .
O7 O 0.0013(9) 0.053(4) 0.2554(5) 0.200 Uiso 0.493(13) 1 d . U P A 1
O8 O -0.0094(9) 0.292(4) 0.2508(6) 0.200 Uiso 0.507(13) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.949(3) . ?
Cu1 O1 1.949(3) 2_556 ?
Cu1 N1 2.032(3) . ?
Cu1 N1 2.032(3) 2_556 ?
Cu1 O5 2.217(4) . ?
Cu2 O3 1.947(3) . ?
Cu2 O3 1.947(3) 7 ?
Cu2 N2 2.030(4) 7 ?
Cu2 N2 2.030(4) . ?
S1 C11 1.765(4) . ?
S1 C14 1.781(5) . ?
O1 C1 1.269(5) . ?
O2 C1 1.236(5) . ?
O5 H5A 1.0919 . ?
O5 H5B 1.0923 . ?
N1 C9 1.326(5) . ?
N1 C13 1.348(5) . ?
O3 C19 1.238(7) . ?
N2 C17 1.284(8) . ?
N2 C16 1.318(7) . ?
C1 C2 1.518(5) . ?
O4 C19 1.193(7) . ?
C13 C12 1.368(6) . ?
C13 H13 0.9400 . ?
C9 C10 1.384(6) . ?
C9 H9 0.9400 . ?
C4 C30 1.388(6) . ?
C4 C5 1.395(7) . ?
C4 H4 0.9400 . ?
C10 C11 1.381(6) . ?
C10 H10 0.9400 . ?
C2 C3 1.531(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C12 C11 1.386(6) . ?
C12 H12 0.9400 . ?
C30 C8 1.389(6) . ?
C30 C3 1.513(7) . ?
C19 C20 1.541(6) . ?
C28 C23 1.368(7) . ?
C28 C27 1.375(7) . ?
C28 C21 1.516(7) . ?
C20 C21 1.491(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C5 C6 1.369(7) . ?
C5 H5 0.9400 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C14 C15 1.335(9) . ?
C14 C18 1.366(9) . ?
C8 C7 1.386(7) . ?
C8 H8 0.9400 . ?
C7 C6 1.369(8) . ?
C7 H7 0.9400 . ?
C23 C24 1.375(8) . ?
C23 H23 0.9400 . ?
C6 H6 0.9400 . ?
C25 C26 1.355(9) . ?
C25 C24 1.364(9) . ?
C25 H25 0.9400 . ?
C24 H24 0.9400 . ?
C27 C26 1.388(7) . ?
C27 H27 0.9400 . ?
C26 H26 0.9400 . ?
C15 C16 1.376(8) . ?
C15 H15 0.9400 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C16 H16 0.9400 . ?
C17 C18 1.379(9) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 178.89(17) . 2_556 ?
O1 Cu1 N1 89.37(12) . . ?
O1 Cu1 N1 90.56(12) 2_556 . ?
O1 Cu1 N1 90.56(12) . 2_556 ?
O1 Cu1 N1 89.36(12) 2_556 2_556 ?
N1 Cu1 N1 172.47(18) . 2_556 ?
O1 Cu1 O5 90.55(8) . . ?
O1 Cu1 O5 90.55(8) 2_556 . ?
N1 Cu1 O5 93.76(9) . . ?
N1 Cu1 O5 93.76(9) 2_556 . ?
O3 Cu2 O3 180.0 . 7 ?
O3 Cu2 N2 89.75(15) . 7 ?
O3 Cu2 N2 90.25(15) 7 7 ?
O3 Cu2 N2 90.24(15) . . ?
O3 Cu2 N2 89.76(15) 7 . ?
N2 Cu2 N2 180.0 7 . ?
C11 S1 C14 103.8(2) . . ?
C1 O1 Cu1 120.6(2) . . ?
Cu1 O5 H5A 119.7 . . ?
Cu1 O5 H5B 119.6 . . ?
H5A O5 H5B 97.7 . . ?
C9 N1 C13 117.8(3) . . ?
C9 N1 Cu1 119.3(3) . . ?
C13 N1 Cu1 122.9(3) . . ?
C19 O3 Cu2 113.9(4) . . ?
C17 N2 C16 117.4(5) . . ?
C17 N2 Cu2 119.9(4) . . ?
C16 N2 Cu2 122.5(4) . . ?
O2 C1 O1 125.3(3) . . ?
O2 C1 C2 119.1(3) . . ?
O1 C1 C2 115.6(3) . . ?
N1 C13 C12 122.8(4) . . ?
N1 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N1 C9 C10 122.7(4) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C30 C4 C5 120.6(4) . . ?
C30 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C1 C2 C3 112.3(3) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C4 C30 C8 117.9(4) . . ?
C4 C30 C3 121.5(4) . . ?
C8 C30 C3 120.6(4) . . ?
C10 C11 C12 117.9(4) . . ?
C10 C11 S1 117.0(3) . . ?
C12 C11 S1 125.0(3) . . ?
O4 C19 O3 121.0(5) . . ?
O4 C19 C20 123.5(6) . . ?
O3 C19 C20 115.4(5) . . ?
C23 C28 C27 118.7(5) . . ?
C23 C28 C21 118.4(5) . . ?
C27 C28 C21 122.9(5) . . ?
C21 C20 C19 114.4(4) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C6 C5 C4 120.5(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C30 C3 C2 113.0(3) . . ?
C30 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C30 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C15 C14 C18 117.0(5) . . ?
C15 C14 S1 120.4(4) . . ?
C18 C14 S1 122.3(5) . . ?
C7 C8 C30 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C30 C8 H8 119.5 . . ?
C6 C7 C8 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C28 C23 C24 120.5(5) . . ?
C28 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C26 C25 C24 118.8(5) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C24 C23 121.1(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 C27 120.9(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C14 C15 C16 119.2(6) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C20 C21 C28 111.8(4) . . ?
C20 C21 H21A 109.3 . . ?
C28 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C28 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
N2 C16 C15 123.6(6) . . ?
N2 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
N2 C17 C18 122.4(6) . . ?
N2 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C14 C18 C17 120.4(6) . . ?
C14 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 -2.6(5) . . . . ?
Cu1 O1 C1 C2 178.2(3) . . . . ?
C9 N1 C13 C12 0.5(6) . . . . ?
Cu1 N1 C13 C12 -178.8(3) . . . . ?
C13 N1 C9 C10 -1.7(6) . . . . ?
Cu1 N1 C9 C10 177.7(3) . . . . ?
N1 C9 C10 C11 1.3(7) . . . . ?
O2 C1 C2 C3 38.5(5) . . . . ?
O1 C1 C2 C3 -142.3(4) . . . . ?
N1 C13 C12 C11 0.9(7) . . . . ?
C5 C4 C30 C8 0.9(6) . . . . ?
C5 C4 C30 C3 -178.3(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C9 C10 C11 S1 176.4(4) . . . . ?
C13 C12 C11 C10 -1.2(7) . . . . ?
C13 C12 C11 S1 -177.1(4) . . . . ?
C14 S1 C11 C10 160.6(4) . . . . ?
C14 S1 C11 C12 -23.4(5) . . . . ?
Cu2 O3 C19 O4 4.2(6) . . . . ?
Cu2 O3 C19 C20 -177.7(3) . . . . ?
O4 C19 C20 C21 -1.8(7) . . . . ?
O3 C19 C20 C21 -179.8(5) . . . . ?
C30 C4 C5 C6 -0.6(7) . . . . ?
C4 C30 C3 C2 -108.5(4) . . . . ?
C8 C30 C3 C2 72.4(5) . . . . ?
C1 C2 C3 C30 63.9(5) . . . . ?
C11 S1 C14 C15 113.8(5) . . . . ?
C11 S1 C14 C18 -72.4(6) . . . . ?
C4 C30 C8 C7 -0.8(6) . . . . ?
C3 C30 C8 C7 178.4(4) . . . . ?
C30 C8 C7 C6 0.4(7) . . . . ?
C27 C28 C23 C24 2.3(7) . . . . ?
C21 C28 C23 C24 -176.7(5) . . . . ?
C8 C7 C6 C5 -0.1(8) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C26 C25 C24 C23 -0.7(8) . . . . ?
C28 C23 C24 C25 -0.9(8) . . . . ?
C23 C28 C27 C26 -2.2(7) . . . . ?
C21 C28 C27 C26 176.8(5) . . . . ?
C24 C25 C26 C27 0.8(8) . . . . ?
C28 C27 C26 C25 0.6(8) . . . . ?
C18 C14 C15 C16 -2.0(10) . . . . ?
S1 C14 C15 C16 172.2(6) . . . . ?
C19 C20 C21 C28 178.6(4) . . . . ?
C23 C28 C21 C20 -111.0(6) . . . . ?
C27 C28 C21 C20 70.0(7) . . . . ?
C17 N2 C16 C15 0.6(11) . . . . ?
Cu2 N2 C16 C15 -174.7(6) . . . . ?
C14 C15 C16 N2 1.2(12) . . . . ?
C16 N2 C17 C18 -1.4(11) . . . . ?
Cu2 N2 C17 C18 173.9(6) . . . . ?
C15 C14 C18 C17 1.2(11) . . . . ?
S1 C14 C18 C17 -172.9(6) . . . . ?
N2 C17 C18 C14 0.6(13) . . . . ?

_refine_diff_density_max         1.078
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.114



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1409935'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_vrf_PLAT232_shelx               
;
PROBLEM: Hirshfeld Test Diff (M-X)  Cu1    --  O3      ..       11.5 su  
RESPONSE: The oxygen atoms are highly fixed being coordinated to two copper
atoms (for O3), which leads a small region to vibrate compared to square 
based pyramidal envoiriment the copper atom, which have more liberty, mainly 
along apical direction.
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Without Acceptor        O8     -   H8B    ..     Please Check  
RESPONSE: H8B is enlaced with nitrate oxygen O6 (simmetry code 1-x, -y, -z) with
a weak hydrogen bond (distance = 3.04 A)
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 Cu N5 Na O8'
_chemical_formula_weight         623.05

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'
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'
Na Na 0.0362 0.0249 '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'
H H 0.0000 0.0000 '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                   10.024(5)
_cell_length_b                   10.824(5)
_cell_length_c                   12.846(5)
_cell_angle_alpha                97.185(5)
_cell_angle_beta                 90.782(5)
_cell_angle_gamma                104.175(5)
_cell_volume                     1339.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7905
_cell_measurement_theta_min      3.4686
_cell_measurement_theta_max      66.4033

_exptl_crystal_description       block
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             642
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1803
_exptl_crystal_size_mid          0.1156
_exptl_crystal_size_min          0.0523
_exptl_absorpt_coefficient_mu    0.891
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Tue Oct 29 20:46:45 2013'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            41602
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.599
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4695
_reflns_number_gt                3535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGraph in WINGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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)+(0.0542P)²+5.1619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4695
_refine_ls_number_parameters     376
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.36511(6) 0.05642(6) 0.03248(5) 0.0294(2) Uani 1 1 d . . . . .
Na1 Na 0.80016(17) -0.25723(15) 0.10849(13) 0.0210(4) Uani 1 1 d . . . . .
O3 O 0.5111(3) -0.0571(3) 0.0856(2) 0.0174(6) Uani 1 1 d . . . . .
O1 O 0.4791(3) 0.2154(3) 0.1039(2) 0.0225(7) Uani 1 1 d . . . . .
O4 O 0.6624(3) -0.1296(3) 0.1715(2) 0.0246(7) Uani 1 1 d . . . . .
O2 O 0.3396(3) 0.3197(3) 0.0386(2) 0.0280(7) Uani 1 1 d . . . . .
O5 O 0.8389(5) -0.3039(4) 0.2883(3) 0.0497(11) Uani 1 1 d . . . . .
O6 O 0.9104(4) -0.4161(3) 0.1614(3) 0.0426(9) Uani 1 1 d . . . . .
N3 N 0.2235(4) -0.1006(3) -0.0362(3) 0.0169(7) Uani 1 1 d . . . . .
N1 N 0.2162(3) 0.0511(3) 0.1389(3) 0.0176(7) Uani 1 1 d . . . . .
O7 O 0.9313(5) -0.4557(4) 0.3218(3) 0.0563(12) Uani 1 1 d . . . . .
N2 N -0.0154(4) -0.0593(3) 0.1626(3) 0.0220(8) Uani 1 1 d . . . . .
N4 N -0.0082(4) -0.2179(4) -0.0203(3) 0.0249(9) Uani 1 1 d . . . . .
C5 C 0.1037(4) -0.1266(4) 0.0117(3) 0.0184(9) Uani 1 1 d . . . . .
N5 N 0.8943(5) -0.3919(4) 0.2583(3) 0.0347(10) Uani 1 1 d . . . . .
C9 C 0.5524(4) -0.0998(4) 0.1666(3) 0.0167(9) Uani 1 1 d . . . . .
C8 C 0.2320(5) -0.1778(4) -0.1249(3) 0.0211(9) Uani 1 1 d . . . . .
H8 H 0.3134 -0.1640 -0.1606 0.025 Uiso 1 1 calc R U . . .
C1 C 0.1001(4) -0.0404(4) 0.1108(3) 0.0172(9) Uani 1 1 d . . . . .
C10 C 0.4567(5) -0.1108(4) 0.2576(3) 0.0243(10) Uani 1 1 d . . . . .
H10A H 0.3821 -0.1875 0.2410 0.029 Uiso 1 1 calc R U . . .
H10B H 0.4168 -0.0373 0.2657 0.029 Uiso 1 1 calc R U . . .
C20 C 0.4781(5) 0.5356(4) 0.1948(4) 0.0306(11) Uani 1 1 d . . . . .
H20A H 0.4099 0.5566 0.1505 0.037 Uiso 1 1 calc R U . . .
H20B H 0.5467 0.6147 0.2189 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4466(5) 0.3184(4) 0.0868(3) 0.0213(10) Uani 1 1 d . . . . .
C3 C 0.1009(5) 0.1156(4) 0.2876(3) 0.0256(10) Uani 1 1 d . . . . .
H3 H 0.1011 0.1694 0.3501 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5285(5) -0.1174(4) 0.3614(3) 0.0264(10) Uani 1 1 d . . . . .
H11A H 0.4595 -0.1326 0.4136 0.032 Uiso 1 1 calc R U . . .
H11B H 0.5684 -0.1909 0.3524 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5475(5) 0.4432(4) 0.1295(4) 0.0253(10) Uani 1 1 d . . . . .
H19A H 0.5913 0.4840 0.0714 0.030 Uiso 1 1 calc R U . . .
H19B H 0.6186 0.4251 0.1728 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2791(6) 0.4996(5) 0.3161(4) 0.0349(12) Uani 1 1 d . . . . .
H26 H 0.2355 0.5439 0.2747 0.042 Uiso 1 1 calc R U . . .
C2 C 0.2164(5) 0.1294(4) 0.2279(3) 0.0232(10) Uani 1 1 d . . . . .
H2 H 0.2950 0.1940 0.2501 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0022(5) -0.2934(4) -0.1096(4) 0.0277(10) Uani 1 1 d . . . . .
H6 H -0.0739 -0.3589 -0.1358 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6421(5) 0.1241(4) 0.3836(3) 0.0277(10) Uani 1 1 d . . . . .
H13 H 0.5731 0.1356 0.3395 0.033 Uiso 1 1 calc R U . . .
C4 C -0.0140(5) 0.0199(4) 0.2517(3) 0.0254(10) Uani 1 1 d . . . . .
H4 H -0.0928 0.0100 0.2903 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1214(5) -0.2774(4) -0.1637(3) 0.0255(10) Uani 1 1 d . . . . .
H7 H 0.1272 -0.3320 -0.2244 0.031 Uiso 1 1 calc R U . . .
C23 C 0.4065(6) 0.3664(5) 0.4381(4) 0.0376(13) Uani 1 1 d . . . . .
H23 H 0.4503 0.3220 0.4794 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4080(5) 0.4806(4) 0.2901(4) 0.0274(11) Uani 1 1 d . . . . .
C15 C 0.8467(6) 0.2156(5) 0.4931(4) 0.0355(12) Uani 1 1 d . . . . .
H15 H 0.9147 0.2866 0.5229 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8472(6) 0.0937(5) 0.5137(4) 0.0388(13) Uani 1 1 d . . . . .
H16 H 0.9167 0.0828 0.5578 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7433(6) 0.2300(5) 0.4273(4) 0.0343(12) Uani 1 1 d . . . . .
H14 H 0.7416 0.3114 0.4122 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4690(6) 0.4126(5) 0.3518(4) 0.0339(12) Uani 1 1 d . . . . .
H22 H 0.5540 0.3977 0.3345 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6411(5) 0.0006(4) 0.4041(3) 0.0256(10) Uani 1 1 d . . . . .
C17 C 0.7472(5) -0.0120(5) 0.4705(4) 0.0324(11) Uani 1 1 d . . . . .
H17 H 0.7502 -0.0931 0.4856 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2789(6) 0.3853(5) 0.4645(4) 0.0382(13) Uani 1 1 d . . . . .
H24 H 0.2363 0.3530 0.5227 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2155(6) 0.4523(5) 0.4037(4) 0.0379(13) Uani 1 1 d . . . . .
H25 H 0.1301 0.4661 0.4211 0.045 Uiso 1 1 calc R U . . .
O8 O 0.1790(8) 0.6094(9) 0.0703(7) 0.142(3) Uani 1 1 d D . . . .
H8B H 0.197(9) 0.642(5) 0.009(2) 0.213 Uiso 1 1 d D U . . .
H8A H 0.090(3) 0.610(9) 0.078(7) 0.213 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.929(3) . ?
Cu1 O3 1.973(3) 2_655 ?
Cu1 N3 2.023(3) . ?
Cu1 N1 2.033(4) . ?
Cu1 O3 2.276(3) . ?
Cu1 Cu1 3.3054(18) 2_655 ?
Na1 O2 2.266(3) 2_655 ?
Na1 O4 2.271(4) . ?
Na1 O6 2.418(4) . ?
Na1 O5 2.470(4) . ?
Na1 N2 2.479(4) 1_655 ?
Na1 N4 2.544(4) 1_655 ?
Na1 N5 2.836(5) . ?
O3 C9 1.293(5) . ?
O3 Cu1 1.973(3) 2_655 ?
O1 C18 1.278(5) . ?
O4 C9 1.225(5) . ?
O2 C18 1.235(5) . ?
O2 Na1 2.266(3) 2_655 ?
O5 N5 1.240(6) . ?
O6 N5 1.260(6) . ?
N3 C5 1.341(5) . ?
N3 C8 1.343(5) . ?
N1 C2 1.335(5) . ?
N1 C1 1.342(5) . ?
O7 N5 1.240(5) . ?
N2 C1 1.327(5) . ?
N2 C4 1.339(6) . ?
N2 Na1 2.479(4) 1_455 ?
N4 C5 1.321(5) . ?
N4 C6 1.344(6) . ?
N4 Na1 2.544(4) 1_455 ?
C5 C1 1.488(6) . ?
C9 C10 1.520(6) . ?
C8 C7 1.381(6) . ?
C8 H8 0.9300 . ?
C10 C11 1.524(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C20 C19 1.528(7) . ?
C20 C21 1.533(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 C19 1.509(6) . ?
C3 C4 1.377(6) . ?
C3 C2 1.385(6) . ?
C3 H3 0.9300 . ?
C11 C12 1.518(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C26 C25 1.392(8) . ?
C26 C21 1.396(7) . ?
C26 H26 0.9300 . ?
C2 H2 0.9300 . ?
C6 C7 1.375(7) . ?
C6 H6 0.9300 . ?
C13 C14 1.383(7) . ?
C13 C12 1.392(7) . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C23 C22 1.370(7) . ?
C23 C24 1.384(8) . ?
C23 H23 0.9300 . ?
C21 C22 1.377(7) . ?
C15 C14 1.379(8) . ?
C15 C16 1.380(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(7) . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C22 H22 0.9300 . ?
C12 C17 1.398(7) . ?
C17 H17 0.9300 . ?
C24 C25 1.377(8) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O8 H8B 0.9001(11) . ?
O8 H8A 0.9001(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 92.28(12) . 2_655 ?
O1 Cu1 N3 172.18(14) . . ?
O3 Cu1 N3 93.63(13) 2_655 . ?
O1 Cu1 N1 92.87(13) . . ?
O3 Cu1 N1 172.13(13) 2_655 . ?
N3 Cu1 N1 80.73(14) . . ?
O1 Cu1 O3 91.62(12) . . ?
O3 Cu1 O3 78.09(12) 2_655 . ?
N3 Cu1 O3 94.60(12) . . ?
N1 Cu1 O3 107.69(12) . . ?
O1 Cu1 Cu1 92.48(10) . 2_655 ?
O3 Cu1 Cu1 42.35(8) 2_655 2_655 ?
N3 Cu1 Cu1 95.34(11) . 2_655 ?
N1 Cu1 Cu1 143.18(10) . 2_655 ?
O3 Cu1 Cu1 35.73(7) . 2_655 ?
O2 Na1 O4 88.97(13) 2_655 . ?
O2 Na1 O6 115.82(14) 2_655 . ?
O4 Na1 O6 140.74(14) . . ?
O2 Na1 O5 144.29(15) 2_655 . ?
O4 Na1 O5 89.76(13) . . ?
O6 Na1 O5 52.08(13) . . ?
O2 Na1 N2 130.98(13) 2_655 1_655 ?
O4 Na1 N2 82.62(13) . 1_655 ?
O6 Na1 N2 99.90(14) . 1_655 ?
O5 Na1 N2 84.12(14) . 1_655 ?
O2 Na1 N4 84.13(13) 2_655 1_655 ?
O4 Na1 N4 130.08(13) . 1_655 ?
O6 Na1 N4 84.64(14) . 1_655 ?
O5 Na1 N4 122.45(15) . 1_655 ?
N2 Na1 N4 66.20(12) 1_655 1_655 ?
O2 Na1 N5 133.68(13) 2_655 . ?
O4 Na1 N5 115.09(14) . . ?
O6 Na1 N5 26.23(12) . . ?
O5 Na1 N5 25.86(12) . . ?
N2 Na1 N5 92.62(13) 1_655 . ?
N4 Na1 N5 104.74(14) 1_655 . ?
C9 O3 Cu1 113.7(3) . 2_655 ?
C9 O3 Cu1 143.0(3) . . ?
Cu1 O3 Cu1 101.91(12) 2_655 . ?
C18 O1 Cu1 116.4(3) . . ?
C9 O4 Na1 149.2(3) . . ?
C18 O2 Na1 149.1(3) . 2_655 ?
N5 O5 Na1 93.8(3) . . ?
N5 O6 Na1 95.8(3) . . ?
C5 N3 C8 116.5(4) . . ?
C5 N3 Cu1 114.8(3) . . ?
C8 N3 Cu1 128.6(3) . . ?
C2 N1 C1 117.0(4) . . ?
C2 N1 Cu1 129.0(3) . . ?
C1 N1 Cu1 113.9(3) . . ?
C1 N2 C4 116.3(4) . . ?
C1 N2 Na1 118.7(3) . 1_455 ?
C4 N2 Na1 123.9(3) . 1_455 ?
C5 N4 C6 115.4(4) . . ?
C5 N4 Na1 116.7(3) . 1_455 ?
C6 N4 Na1 126.8(3) . 1_455 ?
N4 C5 N3 127.0(4) . . ?
N4 C5 C1 118.3(4) . . ?
N3 C5 C1 114.6(4) . . ?
O5 N5 O7 120.9(5) . . ?
O5 N5 O6 118.3(4) . . ?
O7 N5 O6 120.8(4) . . ?
O5 N5 Na1 60.4(2) . . ?
O7 N5 Na1 177.1(3) . . ?
O6 N5 Na1 58.0(2) . . ?
O4 C9 O3 122.8(4) . . ?
O4 C9 C10 121.0(4) . . ?
O3 C9 C10 116.2(4) . . ?
N3 C8 C7 120.7(4) . . ?
N3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N2 C1 N1 126.1(4) . . ?
N2 C1 C5 118.3(4) . . ?
N1 C1 C5 115.6(4) . . ?
C9 C10 C11 113.3(4) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C19 C20 C21 113.1(4) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
O2 C18 O1 123.7(4) . . ?
O2 C18 C19 120.0(4) . . ?
O1 C18 C19 116.3(4) . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C12 C11 C10 116.0(4) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C18 C19 C20 112.3(4) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
N1 C2 C3 120.8(4) . . ?
N1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
N4 C6 C7 122.3(4) . . ?
N4 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N2 C4 C3 121.8(4) . . ?
N2 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C7 C8 117.9(4) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C22 C21 C26 118.6(5) . . ?
C22 C21 C20 121.8(5) . . ?
C26 C21 C20 119.7(4) . . ?
C14 C15 C16 118.6(5) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C23 C22 C21 121.1(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C13 C12 C17 117.1(4) . . ?
C13 C12 C11 123.1(4) . . ?
C17 C12 C11 119.7(4) . . ?
C16 C17 C12 121.0(5) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
H8B O8 H8A 102.2(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O3 0.93 2.66 3.128(5) 112.1 2_655
C8 H8 O1 0.93 2.41 3.034(6) 124.7 2_655
C19 H19A O2 0.97 2.66 3.545(6) 152.6 2_665
C2 H2 O1 0.93 2.64 3.102(6) 111.2 .
C7 H7 O7 0.93 2.41 3.241(6) 149.4 2_645
C8 H8 O3 0.93 2.66 3.128(5) 112.1 2_655
C8 H8 O1 0.93 2.41 3.034(6) 124.7 2_655
C19 H19A O2 0.97 2.66 3.545(6) 152.6 2_665
C2 H2 O1 0.93 2.64 3.102(6) 111.2 .
C7 H7 O7 0.93 2.41 3.241(6) 149.4 2_645
O8 H8A O6 0.9001(11) 2.09(4) 2.915(9) 152(9) 1_465
O8 H8B O6 0.9001(11) 3.04(6) 3.390(11) 105(4) 2_655

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.099



####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1409936'
_audit_update_record             
;
2015-10-14 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_vrf_PLAT220_shelx               
;
PROBLEM: Hirshfeld Test Diff for    C78    --  C79     ..        9.3 su 
RESPONSE: Vibration (and possibly slightly disordered) of these atoms lead
to this problem.
;
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    C78    --  C79     ..        9.3 su 
RESPONSE: Vibration (and possibly slightly disordered) of these atoms lead
to this problem.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         34 Report 
RESPONSE: Indeed very large cell parameter. The crystal was mesured with 
default parameters for small molecules (and small cell units), but the 
structure could be satisfactorily resolved and refined without the very slow 
angle reflections.
;
_vrf_DIFMX01_shelx               
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      2.310
            Test value =      2.175
RESPONSE: Although the positive residual density is quite large
the negative residual density in the fourier difference map is
very close indicating that no atoms are missing or wrongly assigned.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Olex2 1.2-beta(compiled 2014.05.21 svn.r2942 for OlexSys, GUI svn.r4844)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C120 H126 Cu6 N6 O21'
_chemical_formula_sum            'C120 H126 Cu6 N6 O21'
_chemical_formula_weight         2369.50

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

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

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

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

_cell_length_a                   13.3056(15)
_cell_length_b                   18.004(2)
_cell_length_c                   47.337(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.278(4)
_cell_angle_gamma                90
_cell_volume                     11272(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9590
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      30.91

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             4920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    1.183
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            106707
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         2.921
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             23164
_reflns_number_gt                17441
_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       SAINT
_computing_cell_refinement       XPREP
_computing_data_reduction        SAINT
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SXGraph in WINGX (Farrugia, 1999).'
_computing_publication_material  'publCIF (Westrip, 2010)'
_refine_special_details          
;
Olex2 1.2-beta
(compiled 2014.05.21 svn.r2942 for OlexSys, GUI svn.r4844)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+27.8666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23164
_refine_ls_number_parameters     1378
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1654
_refine_ls_wR_factor_gt          0.1522
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5500(3) 0.8538(2) 0.06244(8) 0.0184(8) Uani 1 1 d . . . . .
H1 H 0.6127 0.8545 0.0546 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5469(3) 0.8262(2) 0.08964(8) 0.0192(8) Uani 1 1 d . . . . .
H2 H 0.6073 0.8093 0.1002 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4558(3) 0.8230(2) 0.10158(8) 0.0182(8) Uani 1 1 d . . . . .
C4 C 0.3707(3) 0.8503(2) 0.08499(8) 0.0215(8) Uani 1 1 d . . . . .
H4 H 0.3068 0.8498 0.0922 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3790(3) 0.8778(2) 0.05833(8) 0.0196(8) Uani 1 1 d . . . . .
H5 H 0.3202 0.8965 0.0475 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4500(3) 0.7909(2) 0.13048(8) 0.0231(9) Uani 1 1 d . . . . .
H6A H 0.5197 0.7834 0.1397 0.028 Uiso 1 1 calc R U . . .
H6B H 0.4176 0.7415 0.1283 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3920(3) 0.8377(2) 0.15031(8) 0.0217(8) Uani 1 1 d . . . . .
H7A H 0.4174 0.8894 0.1508 0.026 Uiso 1 1 calc R U . . .
H7B H 0.3192 0.8385 0.1432 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4062(4) 0.8043(3) 0.18017(9) 0.0380(12) Uani 1 1 d . . . . .
H8A H 0.3835 0.7520 0.1791 0.046 Uiso 1 1 calc R U . . .
H8B H 0.4793 0.8043 0.1870 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3505(4) 0.8441(2) 0.20172(9) 0.0302(10) Uani 1 1 d . . . . .
C10 C 0.2536(4) 0.8229(2) 0.20665(9) 0.0308(10) Uani 1 1 d . . . . .
H10 H 0.2193 0.7854 0.1953 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2071(3) 0.8561(2) 0.22798(8) 0.0254(9) Uani 1 1 d . . . . .
H11 H 0.1409 0.8405 0.2310 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3948(4) 0.9015(3) 0.21825(10) 0.0386(12) Uani 1 1 d . . . . .
H12 H 0.4596 0.9196 0.2150 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3447(3) 0.9322(3) 0.23929(10) 0.0329(10) Uani 1 1 d . . . . .
H13 H 0.3767 0.9709 0.2506 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6815(3) 0.9131(2) -0.01137(8) 0.0170(8) Uani 1 1 d . . . . .
C15 C 0.7918(3) 0.9242(2) -0.00021(9) 0.0268(9) Uani 1 1 d . . . . .
H15A H 0.8018 0.9772 0.0049 0.032 Uiso 1 1 calc R U . . .
H15B H 0.8332 0.9136 -0.0159 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8328(3) 0.8776(2) 0.02538(9) 0.0278(10) Uani 1 1 d . . . . .
H16A H 0.9005 0.8969 0.0326 0.033 Uiso 1 1 calc R U . . .
H16B H 0.7881 0.8848 0.0406 0.033 Uiso 1 1 calc R U . . .
C17 C 0.8420(3) 0.7963(3) 0.02027(10) 0.0321(10) Uani 1 1 d . . . . .
C18 C 0.8879(4) 0.7706(3) -0.00331(12) 0.0516(15) Uani 1 1 d . U . . .
H18 H 0.9087 0.8060 -0.0164 0.062 Uiso 1 1 calc R U . . .
C19 C 0.9039(6) 0.6968(4) -0.00812(16) 0.074(2) Uani 1 1 d . U . . .
H19 H 0.9381 0.6813 -0.0237 0.089 Uiso 1 1 calc R U . . .
C20 C 0.8698(6) 0.6463(4) 0.00985(19) 0.079(2) Uani 1 1 d . U . . .
H20 H 0.8768 0.5950 0.0057 0.095 Uiso 1 1 calc R U . . .
C21 C 0.8257(4) 0.6656(4) 0.03353(18) 0.072(2) Uani 1 1 d . U . . .
H21 H 0.8045 0.6288 0.0460 0.087 Uiso 1 1 calc R U . . .
C22 C 0.8123(4) 0.7443(3) 0.03909(15) 0.0580(16) Uani 1 1 d . U . . .
H22 H 0.7833 0.7598 0.0556 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3193(3) 0.9865(2) -0.08100(8) 0.0209(8) Uani 1 1 d . . . . .
C24 C 0.2414(3) 0.9873(3) -0.10673(9) 0.0278(10) Uani 1 1 d . . . . .
H24A H 0.2162 0.9361 -0.1103 0.033 Uiso 1 1 calc R U . . .
H24B H 0.2747 1.0030 -0.1235 0.033 Uiso 1 1 calc R U . . .
C25 C 0.1519(3) 1.0377(3) -0.10414(9) 0.0328(10) Uani 1 1 d . . . . .
H25A H 0.1204 1.0242 -0.0868 0.039 Uiso 1 1 calc R U . . .
H25B H 0.1760 1.0897 -0.1020 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0737(3) 1.0328(3) -0.12952(9) 0.0321(10) Uani 1 1 d . . . . .
C27 C 0.0572(4) 1.0898(3) -0.14893(10) 0.0416(12) Uani 1 1 d . . . . .
H27 H 0.0956 1.1342 -0.1460 0.050 Uiso 1 1 calc R U . . .
C28 C -0.0139(4) 1.0841(3) -0.17252(11) 0.0479(14) Uani 1 1 d . . . . .
H28 H -0.0244 1.1244 -0.1855 0.057 Uiso 1 1 calc R U . . .
C29 C -0.0687(4) 1.0203(3) -0.17705(11) 0.0445(13) Uani 1 1 d . . . . .
H29 H -0.1180 1.0164 -0.1931 0.053 Uiso 1 1 calc R U . . .
C30 C -0.0530(4) 0.9617(3) -0.15861(11) 0.0422(12) Uani 1 1 d . . . . .
H30 H -0.0906 0.9171 -0.1620 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0181(3) 0.9679(3) -0.13483(10) 0.0363(11) Uani 1 1 d . . . . .
H31 H 0.0289 0.9272 -0.1221 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3679(3) 0.8218(2) -0.03135(8) 0.0183(8) Uani 1 1 d . . . . .
C33 C 0.2915(3) 0.7593(2) -0.03782(9) 0.0230(9) Uani 1 1 d . . . . .
H33A H 0.2447 0.7590 -0.0229 0.028 Uiso 1 1 calc R U . . .
H33B H 0.3281 0.7114 -0.0367 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2284(3) 0.7648(3) -0.06715(9) 0.0298(10) Uani 1 1 d . . . . .
H34A H 0.2690 0.7909 -0.0804 0.036 Uiso 1 1 calc R U . . .
H34B H 0.2151 0.7140 -0.0746 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1291(3) 0.8046(2) -0.06691(9) 0.0278(9) Uani 1 1 d . . . . .
C36 C 0.0413(3) 0.7752(3) -0.08082(10) 0.0321(10) Uani 1 1 d . . . . .
H36 H 0.0440 0.7294 -0.0907 0.039 Uiso 1 1 calc R U . . .
C37 C -0.0504(3) 0.8113(3) -0.08068(10) 0.0381(12) Uani 1 1 d . . . . .
H37 H -0.1100 0.7902 -0.0903 0.046 Uiso 1 1 calc R U . . .
C38 C -0.0554(4) 0.8784(3) -0.06645(10) 0.0411(12) Uani 1 1 d . . . . .
H38 H -0.1183 0.9034 -0.0665 0.049 Uiso 1 1 calc R U . . .
C39 C 0.0312(4) 0.9088(3) -0.05224(10) 0.0382(11) Uani 1 1 d . . . . .
H39 H 0.0279 0.9546 -0.0424 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1231(3) 0.8721(2) -0.05236(10) 0.0317(10) Uani 1 1 d . . . . .
H40 H 0.1824 0.8930 -0.0425 0.038 Uiso 1 1 calc R U . . .
C41 C 0.5423(3) 0.8392(2) -0.10360(8) 0.0211(8) Uani 1 1 d . . . . .
H41 H 0.4787 0.8206 -0.0995 0.025 Uiso 1 1 calc R U . . .
C42 C 0.6710(3) 0.9240(2) -0.09532(9) 0.0256(9) Uani 1 1 d . . . . .
H42 H 0.7001 0.9653 -0.0849 0.031 Uiso 1 1 calc R U . . .
C43 C 0.5886(3) 0.8064(2) -0.12524(8) 0.0215(8) Uani 1 1 d . . . . .
H43 H 0.5571 0.7659 -0.1356 0.026 Uiso 1 1 calc R U . . .
C44 C 0.7203(3) 0.8952(2) -0.11704(9) 0.0272(9) Uani 1 1 d . . . . .
H44 H 0.7806 0.9178 -0.1219 0.033 Uiso 1 1 calc R U . . .
C45 C 0.6813(3) 0.8330(2) -0.13169(8) 0.0214(8) Uani 1 1 d . . . . .
C46 C 0.7385(3) 0.7957(2) -0.15328(8) 0.0249(9) Uani 1 1 d . . . . .
H46A H 0.7180 0.7429 -0.1547 0.030 Uiso 1 1 calc R U . . .
H46B H 0.8115 0.7973 -0.1465 0.030 Uiso 1 1 calc R U . . .
C47 C 0.7223(3) 0.8304(2) -0.18304(8) 0.0197(8) Uani 1 1 d . . . . .
H47A H 0.6504 0.8258 -0.1908 0.024 Uiso 1 1 calc R U . . .
H47B H 0.7400 0.8838 -0.1820 0.024 Uiso 1 1 calc R U . . .
C48 C 0.7896(3) 0.7899(2) -0.20242(8) 0.0205(8) Uani 1 1 d . . . . .
H48A H 0.8603 0.7919 -0.1935 0.025 Uiso 1 1 calc R U . . .
H48B H 0.7693 0.7370 -0.2036 0.025 Uiso 1 1 calc R U . . .
C49 C 0.7861(3) 0.8200(2) -0.23199(8) 0.0193(8) Uani 1 1 d . . . . .
C50 C 0.6958(3) 0.8334(3) -0.24900(9) 0.0297(10) Uani 1 1 d . . . . .
H50 H 0.6330 0.8248 -0.2417 0.036 Uiso 1 1 calc R U . . .
C51 C 0.8743(3) 0.8350(2) -0.24390(9) 0.0238(9) Uani 1 1 d . . . . .
H51 H 0.9379 0.8275 -0.2330 0.029 Uiso 1 1 calc R U . . .
C52 C 0.1293(3) 1.1395(2) 0.27121(8) 0.0220(9) Uani 1 1 d . . . . .
H52 H 0.0673 1.1305 0.2789 0.026 Uiso 1 1 calc R U . . .
C53 C 0.3025(3) 1.1410(3) 0.27619(10) 0.0328(11) Uani 1 1 d . . . . .
H53 H 0.3651 1.1331 0.2875 0.039 Uiso 1 1 calc R U . . .
C54 C 0.3507(3) 0.8996(2) 0.32014(8) 0.0205(8) Uani 1 1 d . . . . .
C55 C 0.4594(3) 0.8701(3) 0.32227(9) 0.0301(10) Uani 1 1 d . . . . .
H55A H 0.4632 0.8309 0.3077 0.036 Uiso 1 1 calc R U . . .
H55B H 0.5047 0.9110 0.3178 0.036 Uiso 1 1 calc R U . . .
C56 C 0.4976(3) 0.8383(3) 0.35121(10) 0.0351(11) Uani 1 1 d . . . . .
H56A H 0.5018 0.8786 0.3655 0.042 Uiso 1 1 calc R U . . .
H56B H 0.4486 0.8011 0.3567 0.042 Uiso 1 1 calc R U . . .
C57 C 0.6002(3) 0.8021(3) 0.35151(10) 0.0322(10) Uani 1 1 d . . . . .
C58 C 0.6882(4) 0.8426(3) 0.35676(11) 0.0472(13) Uani 1 1 d . . . . .
H58 H 0.6857 0.8945 0.3601 0.057 Uiso 1 1 calc R U . . .
C59 C 0.7830(4) 0.8057(4) 0.35712(13) 0.0593(17) Uani 1 1 d . . . . .
H59 H 0.8439 0.8329 0.3613 0.071 Uiso 1 1 calc R U . . .
C60 C 0.7868(4) 0.7316(4) 0.35154(12) 0.0564(16) Uani 1 1 d . . . . .
H60 H 0.8505 0.7077 0.3517 0.068 Uiso 1 1 calc R U . . .
C61 C 0.6994(4) 0.6908(3) 0.34566(13) 0.0560(16) Uani 1 1 d . . . . .
H61 H 0.7022 0.6392 0.3417 0.067 Uiso 1 1 calc R U . . .
C62 C 0.6078(4) 0.7266(3) 0.34567(11) 0.0427(12) Uani 1 1 d . . . . .
H62 H 0.5474 0.6987 0.3415 0.051 Uiso 1 1 calc R U . . .
C63 C -0.0187(3) 0.9957(2) 0.25728(9) 0.0236(9) Uani 1 1 d . . . . .
C64 C -0.0991(3) 1.0025(3) 0.23209(10) 0.0328(10) Uani 1 1 d . . . . .
H64A H -0.0955 0.9582 0.2198 0.039 Uiso 1 1 calc R U . . .
H64B H -0.0835 1.0465 0.2208 0.039 Uiso 1 1 calc R U . . .
C65 C -0.2065(3) 1.0099(3) 0.23995(10) 0.0364(11) Uani 1 1 d . . . . .
H65A H -0.2211 0.9676 0.2522 0.044 Uiso 1 1 calc R U . . .
H65B H -0.2119 1.0561 0.2510 0.044 Uiso 1 1 calc R U . . .
C66 C -0.2845(3) 1.0116(3) 0.21418(10) 0.0347(11) Uani 1 1 d . . . . .
C67 C -0.3408(4) 1.0739(3) 0.20695(12) 0.0458(13) Uani 1 1 d . . . . .
H67 H -0.3315 1.1171 0.2185 0.055 Uiso 1 1 calc R U . . .
C68 C -0.4119(4) 1.0747(3) 0.18273(13) 0.0546(16) Uani 1 1 d . . . . .
H68 H -0.4501 1.1184 0.1781 0.065 Uiso 1 1 calc R U . . .
C69 C -0.4268(4) 1.0144(3) 0.16608(12) 0.0488(14) Uani 1 1 d . . . . .
H69 H -0.4740 1.0158 0.1495 0.059 Uiso 1 1 calc R U . . .
C70 C -0.3726(4) 0.9500(3) 0.17324(11) 0.0472(13) Uani 1 1 d . . . . .
H70 H -0.3835 0.9069 0.1617 0.057 Uiso 1 1 calc R U . . .
C71 C -0.3020(4) 0.9485(3) 0.19739(11) 0.0418(12) Uani 1 1 d . . . . .
H71 H -0.2657 0.9041 0.2024 0.050 Uiso 1 1 calc R U . . .
C72 C 0.0136(3) 1.0970(2) 0.34920(9) 0.0217(9) Uani 1 1 d . . . . .
C73 C -0.0989(3) 1.0987(2) 0.34081(10) 0.0305(10) Uani 1 1 d . . . . .
H73A H -0.1268 1.1438 0.3491 0.037 Uiso 1 1 calc R U . . .
H73B H -0.1114 1.1031 0.3199 0.037 Uiso 1 1 calc R U . . .
C74 C -0.1555(4) 1.0323(3) 0.34997(12) 0.0477(13) Uani 1 1 d . . . . .
H74A H -0.1294 0.9868 0.3416 0.057 Uiso 1 1 calc R U . . .
H74B H -0.1446 1.0276 0.3709 0.057 Uiso 1 1 calc R U . . .
C81 C 0.3817(3) 1.0134(2) 0.41410(9) 0.0271(9) Uani 1 1 d . . . . .
C82 C 0.4649(4) 1.0046(3) 0.43866(10) 0.0371(11) Uani 1 1 d . . . . .
H82A H 0.5041 1.0514 0.4408 0.045 Uiso 1 1 calc R U . . .
H82B H 0.4333 0.9966 0.4564 0.045 Uiso 1 1 calc R U . . .
C83 C 0.5363(4) 0.9414(3) 0.43489(10) 0.0379(11) Uani 1 1 d . . . . .
H83A H 0.5551 0.9427 0.4152 0.045 Uiso 1 1 calc R U . . .
H83B H 0.5006 0.8940 0.4373 0.045 Uiso 1 1 calc R U . . .
C84 C 0.6317(3) 0.9429(2) 0.45535(10) 0.0322(10) Uani 1 1 d . . . . .
C85 C 0.7243(4) 0.9514(3) 0.44508(11) 0.0378(11) Uani 1 1 d . . . . .
H85 H 0.7279 0.9541 0.4252 0.045 Uiso 1 1 calc R U . . .
C86 C 0.8131(4) 0.9560(3) 0.46403(12) 0.0441(13) Uani 1 1 d . . . . .
H86 H 0.8767 0.9619 0.4569 0.053 Uiso 1 1 calc R U . . .
C87 C 0.8077(4) 0.9518(3) 0.49283(12) 0.0416(12) Uani 1 1 d . . . . .
H87 H 0.8677 0.9555 0.5056 0.050 Uiso 1 1 calc R U . . .
C88 C 0.7163(4) 0.9425(3) 0.50325(11) 0.0409(12) Uani 1 1 d . . . . .
H88 H 0.7126 0.9395 0.5231 0.049 Uiso 1 1 calc R U . . .
C89 C 0.6294(4) 0.9375(3) 0.48435(10) 0.0344(11) Uani 1 1 d . . . . .
H89 H 0.5663 0.9300 0.4916 0.041 Uiso 1 1 calc R U . . .
C90 C 0.3198(3) 1.1856(2) 0.36537(9) 0.0276(9) Uani 1 1 d . . . . .
C91 C 0.4062(4) 1.2411(3) 0.37056(11) 0.0531(15) Uani 1 1 d . U . . .
H91A H 0.3784 1.2919 0.3680 0.064 Uiso 1 1 calc R U . . .
H91B H 0.4535 1.2333 0.3561 0.064 Uiso 1 1 calc R U . . .
C92 C 0.4656(4) 1.2351(3) 0.40042(12) 0.0499(14) Uani 1 1 d . . . . .
H92A H 0.4639 1.1828 0.4068 0.060 Uiso 1 1 calc R U . . .
H92B H 0.5371 1.2481 0.3989 0.060 Uiso 1 1 calc R U . . .
C93 C 0.4278(3) 1.2831(3) 0.42263(10) 0.0338(11) Uani 1 1 d . . . . .
C94 C 0.4184(4) 1.3586(3) 0.41961(16) 0.0619(17) Uani 1 1 d . U . . .
H94 H 0.4308 1.3834 0.4026 0.074 Uiso 1 1 calc R U . . .
C95 C 0.3863(4) 1.4009(4) 0.44557(18) 0.076(2) Uani 1 1 d . U . . .
H95 H 0.3771 1.4532 0.4458 0.091 Uiso 1 1 calc R U . . .
C96 C 0.3721(4) 1.3560(5) 0.46834(14) 0.0639(18) Uani 1 1 d . U . . .
H96 H 0.3544 1.3810 0.4848 0.077 Uiso 1 1 calc R U . . .
C97 C 0.3798(5) 1.2823(6) 0.47053(17) 0.086(2) Uani 1 1 d . U . . .
H97 H 0.3656 1.2559 0.4870 0.103 Uiso 1 1 calc R U . . .
C98 C 0.4084(4) 1.2495(4) 0.44810(13) 0.0651(18) Uani 1 1 d . U . . .
H98 H 0.4169 1.1972 0.4492 0.078 Uiso 1 1 calc R U . . .
C99 C 0.2265(3) 0.8629(2) 0.39953(8) 0.0217(8) Uani 1 1 d . . . . .
H99 H 0.2907 0.8661 0.3926 0.026 Uiso 1 1 calc R U . . .
C100 C 0.0548(3) 0.8836(2) 0.39349(8) 0.0217(8) Uani 1 1 d . . . . .
H100 H -0.0035 0.9018 0.3822 0.026 Uiso 1 1 calc R U . . .
C101 C 0.2207(3) 0.8320(2) 0.42606(8) 0.0219(9) Uani 1 1 d . . . . .
H101 H 0.2805 0.8151 0.4370 0.026 Uiso 1 1 calc R U . . .
C102 C 0.0437(3) 0.8530(2) 0.41976(9) 0.0223(9) Uani 1 1 d . . . . .
H102 H -0.0213 0.8505 0.4262 0.027 Uiso 1 1 calc R U . . .
C103 C 0.1280(3) 0.8256(2) 0.43682(8) 0.0183(8) Uani 1 1 d . . . . .
C104 C 0.1185(3) 0.7891(2) 0.46476(8) 0.0201(8) Uani 1 1 d . . . . .
H10A H 0.1873 0.7781 0.4740 0.024 Uiso 1 1 calc R U . . .
H10B H 0.0832 0.7411 0.4612 0.024 Uiso 1 1 calc R U . . .
C105 C 0.0620(3) 0.8342(2) 0.48550(8) 0.0190(8) Uani 1 1 d . . . . .
H10C H -0.0047 0.8497 0.4760 0.023 Uiso 1 1 calc R U . . .
H10D H 0.1011 0.8795 0.4914 0.023 Uiso 1 1 calc R U . . .
C106 C 0.0475(3) 0.7869(2) 0.51178(8) 0.0188(8) Uani 1 1 d . . . . .
H10E H 0.0114 0.7408 0.5054 0.023 Uiso 1 1 calc R U . . .
H10F H 0.1149 0.7725 0.5211 0.023 Uiso 1 1 calc R U . . .
C107 C -0.0098(3) 0.8246(2) 0.53324(8) 0.0188(8) Uani 1 1 d . . . . .
C108 C -0.1061(3) 0.8020(2) 0.53841(8) 0.0171(8) Uani 1 1 d . . . . .
H108 H -0.1389 0.7632 0.5274 0.021 Uiso 1 1 calc R U . . .
C109 C -0.1544(3) 0.8357(2) 0.55941(8) 0.0190(8) Uani 1 1 d . . . . .
H109 H -0.2199 0.8189 0.5626 0.023 Uiso 1 1 calc R U . . .
C110 C 0.0320(3) 0.8831(2) 0.54973(8) 0.0240(9) Uani 1 1 d . . . . .
H110 H 0.0969 0.9015 0.5468 0.029 Uiso 1 1 calc R U . . .
C111 C -0.0201(3) 0.9145(2) 0.57027(9) 0.0268(9) Uani 1 1 d . . . . .
H111 H 0.0102 0.9544 0.5813 0.032 Uiso 1 1 calc R U . . .
C112 C 0.0502(3) 0.8307(2) 0.30488(9) 0.0217(9) Uani 1 1 d . . . . .
C113 C -0.0414(3) 0.7842(3) 0.29443(10) 0.0305(10) Uani 1 1 d . . . . .
H11A H -0.0207 0.7405 0.2838 0.037 Uiso 1 1 calc R U . . .
H11B H -0.0757 0.7665 0.3107 0.037 Uiso 1 1 calc R U . . .
C114 C -0.1116(4) 0.8332(3) 0.27527(13) 0.0506(14) Uani 1 1 d . . . . .
H11C H -0.1374 0.8731 0.2869 0.061 Uiso 1 1 calc R U . . .
H11D H -0.0723 0.8569 0.2612 0.061 Uiso 1 1 calc R U . . .
C115 C -0.2007(4) 0.7931(3) 0.25959(12) 0.0439(13) Uani 1 1 d . . . . .
C116 C -0.2970(5) 0.8003(3) 0.26744(15) 0.0623(17) Uani 1 1 d . . . . .
H116 H -0.3077 0.8291 0.2836 0.075 Uiso 1 1 calc R U . . .
C117 C -0.3783(5) 0.7658(4) 0.25193(16) 0.0716(19) Uani 1 1 d . U . . .
H117 H -0.4443 0.7720 0.2574 0.086 Uiso 1 1 calc R U . . .
C118 C -0.3645(5) 0.7228(4) 0.22866(16) 0.0668(18) Uani 1 1 d . U . . .
H118 H -0.4206 0.6992 0.2182 0.080 Uiso 1 1 calc R U . . .
C119 C -0.2677(5) 0.7141(3) 0.22050(14) 0.0623(17) Uani 1 1 d . . . . .
H119 H -0.2568 0.6844 0.2045 0.075 Uiso 1 1 calc R U . . .
C120 C -0.1869(4) 0.7500(3) 0.23626(13) 0.0541(15) Uani 1 1 d . . . . .
H120 H -0.1207 0.7444 0.2308 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4676(2) 0.87945(16) 0.04690(6) 0.0148(6) Uani 1 1 d . . . . .
N2 N 0.2518(3) 0.90946(19) 0.24460(7) 0.0230(7) Uani 1 1 d . . . . .
N3 N 0.5836(2) 0.89608(17) -0.08823(7) 0.0180(7) Uani 1 1 d . . . . .
N4 N 0.2160(2) 1.12661(18) 0.28768(7) 0.0207(7) Uani 1 1 d . . . . .
N5 N 0.1451(2) 0.88843(17) 0.38325(7) 0.0182(7) Uani 1 1 d . . . . .
N6 N 0.1125(2) 1.10913(18) 0.42464(7) 0.0197(7) Uani 1 1 d . . . . .
O1 O 0.36840(18) 0.85262(14) -0.00714(5) 0.0170(5) Uani 1 1 d . . . . .
O2 O 0.4282(2) 0.83470(15) -0.04920(6) 0.0208(6) Uani 1 1 d . . . . .
O3 O 0.62471(18) 0.87769(14) 0.00292(5) 0.0155(5) Uani 1 1 d . . . . .
O4 O 0.65391(19) 0.94555(15) -0.03486(5) 0.0194(6) Uani 1 1 d . . . . .
O5 O 0.2921(2) 1.00249(16) -0.05741(6) 0.0233(6) Uani 1 1 d . . . . .
O6 O 0.4084(2) 0.96776(15) -0.08562(6) 0.0233(6) Uani 1 1 d . . . . .
O7 O 0.0676(2) 0.97227(15) 0.25163(6) 0.0230(6) Uani 1 1 d . . . . .
O8 O -0.0396(2) 1.01386(16) 0.28136(6) 0.0252(6) Uani 1 1 d . . . . .
O9 O 0.1168(2) 0.83827(15) 0.28839(6) 0.0227(6) Uani 1 1 d . . . . .
O10 O 0.0506(2) 0.86010(15) 0.32942(6) 0.0221(6) Uani 1 1 d . . . . .
O11 O 0.3244(2) 0.94182(16) 0.29891(6) 0.0230(6) Uani 1 1 d . . . . .
O12 O 0.29535(19) 0.87848(14) 0.33782(5) 0.0189(6) Uani 1 1 d . . . . .
O13 O 0.3118(2) 1.15642(15) 0.34069(6) 0.0242(6) Uani 1 1 d . . . . .
O14 O 0.2627(2) 1.17451(15) 0.38406(6) 0.0264(6) Uani 1 1 d . . . . .
O15 O 0.0684(2) 1.13143(15) 0.33425(6) 0.0222(6) Uani 1 1 d . . . . .
O16 O 0.0438(2) 1.06014(16) 0.37167(6) 0.0234(6) Uani 1 1 d . . . . .
O17 O 0.2978(2) 1.03982(16) 0.42017(6) 0.0278(7) Uani 1 1 d . . . . .
O18 O 0.4011(2) 0.99578(18) 0.39000(6) 0.0319(7) Uani 1 1 d . . . . .
OH1 O 0.45971(18) 0.98685(13) -0.02524(5) 0.0149(5) Uani 1 1 d . . . . .
HH1 H 0.3871 0.9988 -0.0312 0.018 Uiso 1 1 calc R U . . .
OH2 O 0.23046(19) 1.01870(14) 0.36023(5) 0.0180(6) Uani 1 1 d . . . . .
HH2 H 0.3032 1.0050 0.3650 0.022 Uiso 1 1 calc R U . . .
OH3 O 0.13737(19) 0.99517(14) 0.31039(5) 0.0171(5) Uani 1 1 d . . . . .
HH3 H 0.0647 1.0088 0.3056 0.021 Uiso 1 1 calc R U . . .
Cu1 Cu 0.47003(3) 0.92382(2) 0.00841(2) 0.01309(11) Uani 1 1 d . . . . .
Cu2 Cu 0.51800(3) 0.93862(2) -0.05621(2) 0.01524(11) Uani 1 1 d . . . . .
Cu3 Cu 0.18768(3) 0.94650(3) 0.27817(2) 0.01682(11) Uani 1 1 d . . . . .
Cu4 Cu 0.15256(3) 0.93141(2) 0.34444(2) 0.01635(11) Uani 1 1 d . . . . .
Cu5 Cu 0.21469(4) 1.08270(3) 0.32651(2) 0.01754(12) Uani 1 1 d . . . . .
Cu6 Cu 0.18039(4) 1.06766(3) 0.39238(2) 0.01943(12) Uani 1 1 d . . . . .
C75 C -0.2661(4) 1.0397(3) 0.34069(12) 0.0394(12) Uani 1 1 d . U . . .
C80 C -0.3026(5) 1.0292(4) 0.31268(15) 0.0685(19) Uani 1 1 d . U . . .
H80 H -0.2596 1.0149 0.2989 0.082 Uiso 1 1 calc R U . . .
C76 C -0.3299(5) 1.0595(4) 0.36119(19) 0.083(2) Uani 1 1 d . U . . .
H76 H -0.3000 1.0666 0.3802 0.100 Uiso 1 1 calc R U . . .
C78 C -0.4654(6) 1.0621(4) 0.3289(2) 0.085(2) Uani 1 1 d . U . . .
H78 H -0.5354 1.0722 0.3246 0.102 Uiso 1 1 calc R U . . .
C77 C -0.4299(7) 1.0692(5) 0.3559(3) 0.109(3) Uani 1 1 d . U . . .
H77 H -0.4719 1.0801 0.3703 0.131 Uiso 1 1 calc R U . . .
C79 C -0.4133(7) 1.0414(5) 0.3050(2) 0.110(3) Uani 1 1 d . U . . .
H79 H -0.4460 1.0360 0.2863 0.132 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.334(5) . ?
C1 C2 1.385(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.395(6) . ?
C3 C6 1.495(5) . ?
C4 C5 1.372(5) . ?
C5 N1 1.350(5) . ?
C6 C7 1.532(5) . ?
C7 C8 1.529(6) . ?
C8 C9 1.506(6) . ?
C9 C12 1.388(7) . ?
C9 C10 1.388(7) . ?
C10 C11 1.377(6) . ?
C11 N2 1.339(5) . ?
C12 C13 1.373(6) . ?
C13 N2 1.352(5) . ?
C14 O3 1.244(4) . ?
C14 O4 1.274(5) . ?
C14 C15 1.517(5) . ?
C15 C16 1.525(6) . ?
C16 C17 1.490(6) . ?
C17 C22 1.379(7) . ?
C17 C18 1.408(7) . ?
C18 C19 1.369(8) . ?
C19 C20 1.357(10) . ?
C20 C21 1.365(10) . ?
C21 C22 1.457(9) . ?
C23 O5 1.245(5) . ?
C23 O6 1.274(5) . ?
C23 C24 1.511(5) . ?
C24 C25 1.513(6) . ?
C25 C26 1.504(6) . ?
C26 C27 1.380(7) . ?
C26 C31 1.391(7) . ?
C27 C28 1.385(7) . ?
C28 C29 1.366(8) . ?
C29 C30 1.370(7) . ?
C30 C31 1.394(7) . ?
C32 O2 1.249(5) . ?
C32 O1 1.273(5) . ?
C32 C33 1.525(5) . ?
C33 C34 1.545(6) . ?
C34 C35 1.504(6) . ?
C35 C36 1.382(6) . ?
C35 C40 1.404(6) . ?
C36 C37 1.384(7) . ?
C37 C38 1.388(7) . ?
C38 C39 1.382(7) . ?
C39 C40 1.390(6) . ?
C41 N3 1.339(5) . ?
C41 C43 1.384(5) . ?
C42 N3 1.343(5) . ?
C42 C44 1.380(6) . ?
C43 C45 1.389(6) . ?
C44 C45 1.388(6) . ?
C45 C46 1.498(5) . ?
C46 C47 1.534(5) . ?
C47 C48 1.534(5) . ?
C48 C49 1.497(5) . ?
C49 C51 1.384(5) . ?
C49 C50 1.392(6) . ?
C50 C53 1.370(6) 3_675 ?
C51 C52 1.368(6) 3_675 ?
C52 N4 1.340(5) . ?
C52 C51 1.368(6) 3_675 ?
C53 N4 1.351(5) . ?
C53 C50 1.369(6) 3_675 ?
C54 O12 1.233(5) . ?
C54 O11 1.278(5) . ?
C54 C55 1.534(5) . ?
C55 C56 1.520(6) . ?
C56 C57 1.512(6) . ?
C57 C58 1.379(7) . ?
C57 C62 1.392(7) . ?
C58 C59 1.423(8) . ?
C59 C60 1.363(9) . ?
C60 C61 1.377(9) . ?
C61 C62 1.378(7) . ?
C63 O8 1.246(5) . ?
C63 O7 1.278(5) . ?
C63 C64 1.517(6) . ?
C64 C65 1.522(6) . ?
C65 C66 1.513(6) . ?
C66 C67 1.372(7) . ?
C66 C71 1.391(7) . ?
C67 C68 1.405(7) . ?
C68 C69 1.344(8) . ?
C69 C70 1.387(8) . ?
C70 C71 1.398(7) . ?
C72 O15 1.237(5) . ?
C72 O16 1.280(5) . ?
C72 C73 1.507(6) . ?
C73 C74 1.502(6) . ?
C74 C75 1.494(7) . ?
C81 O18 1.239(5) . ?
C81 O17 1.275(5) . ?
C81 C82 1.524(6) . ?
C82 C83 1.506(6) . ?
C83 C84 1.511(6) . ?
C84 C89 1.380(7) . ?
C84 C85 1.381(7) . ?
C85 C86 1.405(7) . ?
C86 C87 1.375(7) . ?
C87 C88 1.372(7) . ?
C88 C89 1.385(7) . ?
C90 O14 1.244(5) . ?
C90 O13 1.275(5) . ?
C90 C91 1.521(6) . ?
C91 C92 1.546(8) . ?
C92 C93 1.490(7) . ?
C93 C94 1.372(8) . ?
C93 C98 1.398(8) . ?
C94 C95 1.545(9) . ?
C95 C96 1.377(10) . ?
C96 C97 1.333(11) . ?
C97 C98 1.308(9) . ?
C99 N5 1.341(5) . ?
C99 C101 1.384(6) . ?
C100 N5 1.346(5) . ?
C100 C102 1.383(6) . ?
C101 C103 1.390(5) . ?
C102 C103 1.399(6) . ?
C103 C104 1.494(5) . ?
C104 C105 1.533(5) . ?
C105 C106 1.537(5) . ?
C106 C107 1.498(5) . ?
C107 C110 1.391(6) . ?
C107 C108 1.390(5) . ?
C108 C109 1.382(5) . ?
C109 N6 1.333(5) 3_576 ?
C110 C111 1.376(6) . ?
C111 N6 1.347(5) 3_576 ?
C112 O9 1.251(5) . ?
C112 O10 1.276(5) . ?
C112 C113 1.515(5) . ?
C113 C114 1.512(7) . ?
C114 C115 1.512(7) . ?
C115 C120 1.379(8) . ?
C115 C116 1.378(8) . ?
C116 C117 1.385(8) . ?
C117 C118 1.375(9) . ?
C118 C119 1.394(9) . ?
C119 C120 1.398(7) . ?
N1 Cu1 1.993(3) . ?
N2 Cu3 1.998(3) . ?
N3 Cu2 1.983(3) . ?
N4 Cu5 2.002(3) . ?
N5 Cu4 2.006(3) . ?
N6 C109 1.333(5) 3_576 ?
N6 C111 1.347(5) 3_576 ?
N6 Cu6 2.002(3) . ?
O1 Cu1 1.948(3) . ?
O2 Cu2 2.264(3) . ?
O3 Cu1 2.261(2) . ?
O4 Cu2 1.977(3) . ?
O6 Cu2 1.974(3) . ?
O7 Cu3 1.977(3) . ?
O9 Cu3 2.241(3) . ?
O10 Cu4 1.946(3) . ?
O11 Cu3 1.972(3) . ?
O12 Cu4 2.179(2) . ?
O13 Cu5 1.921(3) . ?
O14 Cu6 2.270(3) . ?
O15 Cu5 2.202(3) . ?
O16 Cu6 1.973(3) . ?
O17 Cu6 1.993(3) . ?
OH1 Cu2 1.938(2) . ?
OH1 Cu1 1.948(2) . ?
OH1 Cu1 1.983(2) 3_675 ?
OH2 Cu6 1.939(2) . ?
OH2 Cu5 1.962(3) . ?
OH2 Cu4 1.983(3) . ?
OH3 Cu3 1.940(2) . ?
OH3 Cu4 1.971(3) . ?
OH3 Cu5 1.988(3) . ?
Cu1 OH1 1.983(2) 3_675 ?
Cu1 Cu1 2.9888(9) 3_675 ?
Cu4 Cu5 2.9963(7) . ?
C75 C80 1.375(8) . ?
C75 C76 1.404(8) . ?
C80 C79 1.494(11) . ?
C76 C77 1.338(11) . ?
C78 C77 1.320(12) . ?
C78 C79 1.437(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.1(3) . . ?
C1 C2 C3 120.5(4) . . ?
C2 C3 C4 116.5(3) . . ?
C2 C3 C6 121.4(4) . . ?
C4 C3 C6 122.1(3) . . ?
C5 C4 C3 120.2(4) . . ?
N1 C5 C4 122.6(4) . . ?
C3 C6 C7 115.3(3) . . ?
C8 C7 C6 109.3(3) . . ?
C9 C8 C7 114.8(4) . . ?
C12 C9 C10 117.0(4) . . ?
C12 C9 C8 121.7(5) . . ?
C10 C9 C8 121.2(4) . . ?
C11 C10 C9 120.3(4) . . ?
N2 C11 C10 122.4(4) . . ?
C13 C12 C9 119.9(5) . . ?
N2 C13 C12 122.6(4) . . ?
O3 C14 O4 125.1(3) . . ?
O3 C14 C15 120.0(3) . . ?
O4 C14 C15 114.8(3) . . ?
C14 C15 C16 116.9(3) . . ?
C17 C16 C15 116.1(4) . . ?
C22 C17 C18 118.0(5) . . ?
C22 C17 C16 121.8(5) . . ?
C18 C17 C16 120.1(5) . . ?
C19 C18 C17 122.6(6) . . ?
C20 C19 C18 118.6(7) . . ?
C19 C20 C21 123.2(7) . . ?
C20 C21 C22 117.9(6) . . ?
C17 C22 C21 119.6(6) . . ?
O5 C23 O6 125.6(4) . . ?
O5 C23 C24 118.7(4) . . ?
O6 C23 C24 115.7(3) . . ?
C23 C24 C25 114.7(3) . . ?
C26 C25 C24 112.4(4) . . ?
C27 C26 C31 117.5(4) . . ?
C27 C26 C25 122.2(5) . . ?
C31 C26 C25 120.2(4) . . ?
C26 C27 C28 121.8(5) . . ?
C29 C28 C27 119.6(5) . . ?
C28 C29 C30 120.4(5) . . ?
C29 C30 C31 119.8(5) . . ?
C26 C31 C30 120.9(5) . . ?
O2 C32 O1 126.0(3) . . ?
O2 C32 C33 117.7(3) . . ?
O1 C32 C33 116.1(3) . . ?
C32 C33 C34 114.7(3) . . ?
C35 C34 C33 114.5(4) . . ?
C36 C35 C40 118.3(4) . . ?
C36 C35 C34 120.8(4) . . ?
C40 C35 C34 120.9(4) . . ?
C35 C36 C37 121.2(5) . . ?
C36 C37 C38 120.0(4) . . ?
C39 C38 C37 120.0(5) . . ?
C38 C39 C40 119.8(5) . . ?
C39 C40 C35 120.8(4) . . ?
N3 C41 C43 122.6(4) . . ?
N3 C42 C44 122.7(4) . . ?
C41 C43 C45 119.6(4) . . ?
C42 C44 C45 119.6(4) . . ?
C44 C45 C43 117.5(4) . . ?
C44 C45 C46 120.8(4) . . ?
C43 C45 C46 121.7(4) . . ?
C45 C46 C47 114.4(3) . . ?
C48 C47 C46 108.9(3) . . ?
C49 C48 C47 115.2(3) . . ?
C51 C49 C50 116.6(4) . . ?
C51 C49 C48 120.7(4) . . ?
C50 C49 C48 122.7(3) . . ?
C53 C50 C49 120.0(4) 3_675 . ?
C52 C51 C49 120.5(4) 3_675 . ?
N4 C52 C51 123.1(4) . 3_675 ?
N4 C53 C50 123.0(4) . 3_675 ?
O12 C54 O11 125.8(4) . . ?
O12 C54 C55 118.5(4) . . ?
O11 C54 C55 115.6(3) . . ?
C56 C55 C54 114.2(3) . . ?
C57 C56 C55 112.6(4) . . ?
C58 C57 C62 118.3(5) . . ?
C58 C57 C56 121.5(5) . . ?
C62 C57 C56 120.3(4) . . ?
C57 C58 C59 119.3(6) . . ?
C60 C59 C58 120.5(6) . . ?
C59 C60 C61 120.8(5) . . ?
C60 C61 C62 118.6(6) . . ?
C61 C62 C57 122.6(5) . . ?
O8 C63 O7 125.0(4) . . ?
O8 C63 C64 119.2(4) . . ?
O7 C63 C64 115.7(4) . . ?
C63 C64 C65 114.5(4) . . ?
C66 C65 C64 112.6(4) . . ?
C67 C66 C71 118.2(5) . . ?
C67 C66 C65 121.6(5) . . ?
C71 C66 C65 120.1(4) . . ?
C66 C67 C68 120.8(5) . . ?
C69 C68 C67 120.9(5) . . ?
C68 C69 C70 119.6(5) . . ?
C69 C70 C71 120.0(5) . . ?
C66 C71 C70 120.4(5) . . ?
O15 C72 O16 125.7(4) . . ?
O15 C72 C73 118.0(4) . . ?
O16 C72 C73 116.2(4) . . ?
C74 C73 C72 115.0(4) . . ?
C75 C74 C73 110.7(4) . . ?
O18 C81 O17 125.4(4) . . ?
O18 C81 C82 117.9(4) . . ?
O17 C81 C82 116.6(4) . . ?
C83 C82 C81 113.8(4) . . ?
C82 C83 C84 114.1(4) . . ?
C89 C84 C85 118.4(4) . . ?
C89 C84 C83 121.9(4) . . ?
C85 C84 C83 119.7(4) . . ?
C84 C85 C86 120.1(5) . . ?
C87 C86 C85 119.9(5) . . ?
C88 C87 C86 120.5(5) . . ?
C87 C88 C89 119.1(5) . . ?
C84 C89 C88 122.0(5) . . ?
O14 C90 O13 126.1(4) . . ?
O14 C90 C91 120.0(4) . . ?
O13 C90 C91 113.9(4) . . ?
C90 C91 C92 113.8(5) . . ?
C93 C92 C91 115.3(5) . . ?
C94 C93 C98 119.7(6) . . ?
C94 C93 C92 122.4(5) . . ?
C98 C93 C92 117.8(5) . . ?
C93 C94 C95 115.8(6) . . ?
C96 C95 C94 114.0(6) . . ?
C97 C96 C95 129.0(7) . . ?
C98 C97 C96 114.4(8) . . ?
C97 C98 C93 127.0(8) . . ?
N5 C99 C101 122.5(4) . . ?
N5 C100 C102 122.5(4) . . ?
C99 C101 C103 120.4(4) . . ?
C100 C102 C103 120.1(4) . . ?
C101 C103 C102 116.6(4) . . ?
C101 C103 C104 121.7(4) . . ?
C102 C103 C104 121.7(3) . . ?
C103 C104 C105 115.4(3) . . ?
C104 C105 C106 109.8(3) . . ?
C107 C106 C105 114.6(3) . . ?
C110 C107 C108 116.2(3) . . ?
C110 C107 C106 121.4(4) . . ?
C108 C107 C106 122.3(4) . . ?
C109 C108 C107 120.6(4) . . ?
N6 C109 C108 122.4(4) 3_576 . ?
C111 C110 C107 120.4(4) . . ?
N6 C111 C110 122.4(4) 3_576 . ?
O9 C112 O10 126.2(4) . . ?
O9 C112 C113 117.1(4) . . ?
O10 C112 C113 116.7(4) . . ?
C114 C113 C112 107.2(4) . . ?
C115 C114 C113 114.6(4) . . ?
C120 C115 C116 118.6(5) . . ?
C120 C115 C114 119.7(5) . . ?
C116 C115 C114 121.6(5) . . ?
C115 C116 C117 120.6(6) . . ?
C118 C117 C116 120.8(6) . . ?
C117 C118 C119 119.6(6) . . ?
C118 C119 C120 118.7(6) . . ?
C115 C120 C119 121.7(6) . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Cu1 123.3(3) . . ?
C5 N1 Cu1 118.5(3) . . ?
C11 N2 C13 117.6(4) . . ?
C11 N2 Cu3 120.4(3) . . ?
C13 N2 Cu3 121.7(3) . . ?
C41 N3 C42 117.8(3) . . ?
C41 N3 Cu2 121.5(3) . . ?
C42 N3 Cu2 120.8(3) . . ?
C52 N4 C53 116.7(3) . . ?
C52 N4 Cu5 120.6(3) . . ?
C53 N4 Cu5 122.6(3) . . ?
C99 N5 C100 117.9(3) . . ?
C99 N5 Cu4 122.7(3) . . ?
C100 N5 Cu4 119.4(3) . . ?
C109 N6 C111 117.9(3) 3_576 3_576 ?
C109 N6 Cu6 120.9(3) 3_576 . ?
C111 N6 Cu6 121.0(3) 3_576 . ?
C32 O1 Cu1 124.2(2) . . ?
C32 O2 Cu2 129.9(2) . . ?
C14 O3 Cu1 119.3(2) . . ?
C14 O4 Cu2 125.3(2) . . ?
C23 O6 Cu2 125.4(3) . . ?
C63 O7 Cu3 128.8(3) . . ?
C112 O9 Cu3 125.0(2) . . ?
C112 O10 Cu4 122.7(2) . . ?
C54 O11 Cu3 125.1(2) . . ?
C54 O12 Cu4 123.9(3) . . ?
C90 O13 Cu5 126.2(3) . . ?
C90 O14 Cu6 127.1(3) . . ?
C72 O15 Cu5 118.9(2) . . ?
C72 O16 Cu6 124.4(3) . . ?
C81 O17 Cu6 126.0(3) . . ?
Cu2 OH1 Cu1 111.06(12) . . ?
Cu2 OH1 Cu1 117.22(12) . 3_675 ?
Cu1 OH1 Cu1 98.97(11) . 3_675 ?
Cu6 OH2 Cu5 110.88(12) . . ?
Cu6 OH2 Cu4 116.47(13) . . ?
Cu5 OH2 Cu4 98.84(11) . . ?
Cu3 OH3 Cu4 111.50(12) . . ?
Cu3 OH3 Cu5 116.81(13) . . ?
Cu4 OH3 Cu5 98.36(11) . . ?
OH1 Cu1 O1 95.19(11) . . ?
OH1 Cu1 OH1 81.03(11) . 3_675 ?
O1 Cu1 OH1 164.29(10) . 3_675 ?
OH1 Cu1 N1 166.96(11) . . ?
O1 Cu1 N1 90.10(12) . . ?
OH1 Cu1 N1 90.67(11) 3_675 . ?
OH1 Cu1 O3 95.95(10) . . ?
O1 Cu1 O3 108.53(10) . . ?
OH1 Cu1 O3 87.08(10) 3_675 . ?
N1 Cu1 O3 93.64(11) . . ?
OH1 Cu1 Cu1 40.95(7) . 3_675 ?
O1 Cu1 Cu1 134.24(8) . 3_675 ?
OH1 Cu1 Cu1 40.08(7) 3_675 3_675 ?
N1 Cu1 Cu1 130.00(9) . 3_675 ?
O3 Cu1 Cu1 91.93(7) . 3_675 ?
OH1 Cu2 O6 95.08(11) . . ?
OH1 Cu2 O4 90.25(11) . . ?
O6 Cu2 O4 155.22(11) . . ?
OH1 Cu2 N3 175.74(12) . . ?
O6 Cu2 N3 85.22(12) . . ?
O4 Cu2 N3 87.75(12) . . ?
OH1 Cu2 O2 89.88(10) . . ?
O6 Cu2 O2 87.82(11) . . ?
O4 Cu2 O2 116.44(10) . . ?
N3 Cu2 O2 94.37(11) . . ?
OH3 Cu3 O11 90.39(11) . . ?
OH3 Cu3 O7 93.97(11) . . ?
O11 Cu3 O7 164.55(12) . . ?
OH3 Cu3 N2 171.72(13) . . ?
O11 Cu3 N2 86.04(13) . . ?
O7 Cu3 N2 87.62(13) . . ?
OH3 Cu3 O9 91.91(10) . . ?
O11 Cu3 O9 104.04(11) . . ?
O7 Cu3 O9 90.64(11) . . ?
N2 Cu3 O9 96.20(12) . . ?
O10 Cu4 OH3 94.62(11) . . ?
O10 Cu4 OH2 167.33(11) . . ?
OH3 Cu4 OH2 81.34(11) . . ?
O10 Cu4 N5 88.71(12) . . ?
OH3 Cu4 N5 164.29(12) . . ?
OH2 Cu4 N5 92.11(12) . . ?
O10 Cu4 O12 104.08(11) . . ?
OH3 Cu4 O12 98.63(10) . . ?
OH2 Cu4 O12 88.44(10) . . ?
N5 Cu4 O12 95.42(11) . . ?
O10 Cu4 Cu5 134.39(8) . . ?
OH3 Cu4 Cu5 41.03(7) . . ?
OH2 Cu4 Cu5 40.31(7) . . ?
N5 Cu4 Cu5 130.78(9) . . ?
O12 Cu4 Cu5 94.87(7) . . ?
O13 Cu5 OH2 96.51(11) . . ?
O13 Cu5 OH3 169.01(11) . . ?
OH2 Cu5 OH3 81.46(10) . . ?
O13 Cu5 N4 88.57(13) . . ?
OH2 Cu5 N4 165.48(12) . . ?
OH3 Cu5 N4 90.96(12) . . ?
O13 Cu5 O15 103.84(11) . . ?
OH2 Cu5 O15 96.68(10) . . ?
OH3 Cu5 O15 87.14(10) . . ?
N4 Cu5 O15 95.27(12) . . ?
O13 Cu5 Cu4 136.45(9) . . ?
OH2 Cu5 Cu4 40.85(8) . . ?
OH3 Cu5 Cu4 40.61(7) . . ?
N4 Cu5 Cu4 130.49(10) . . ?
O15 Cu5 Cu4 92.22(7) . . ?
OH2 Cu6 O16 87.47(11) . . ?
OH2 Cu6 O17 95.28(11) . . ?
O16 Cu6 O17 157.45(12) . . ?
OH2 Cu6 N6 172.26(12) . . ?
O16 Cu6 N6 86.36(12) . . ?
O17 Cu6 N6 88.67(13) . . ?
OH2 Cu6 O14 92.02(10) . . ?
O16 Cu6 O14 114.07(11) . . ?
O17 Cu6 O14 88.25(12) . . ?
N6 Cu6 O14 94.76(12) . . ?
C80 C75 C76 121.6(6) . . ?
C80 C75 C74 120.3(5) . . ?
C76 C75 C74 118.0(6) . . ?
C75 C80 C79 116.7(7) . . ?
C77 C76 C75 124.6(9) . . ?
C77 C78 C79 129.4(8) . . ?
C78 C77 C76 114.3(9) . . ?
C78 C79 C80 113.2(8) . . ?

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
N1 C1 C2 C3 1.3(6) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C1 C2 C3 C6 177.7(4) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C6 C3 C4 C5 -178.6(4) . . . . ?
C3 C4 C5 N1 0.5(6) . . . . ?
C2 C3 C6 C7 132.6(4) . . . . ?
C4 C3 C6 C7 -48.4(5) . . . . ?
C3 C6 C7 C8 -171.3(4) . . . . ?
C6 C7 C8 C9 -178.4(4) . . . . ?
C7 C8 C9 C12 -90.8(6) . . . . ?
C7 C8 C9 C10 91.7(5) . . . . ?
C12 C9 C10 C11 -2.8(6) . . . . ?
C8 C9 C10 C11 174.8(4) . . . . ?
C9 C10 C11 N2 0.3(6) . . . . ?
C10 C9 C12 C13 3.1(7) . . . . ?
C8 C9 C12 C13 -174.5(4) . . . . ?
C9 C12 C13 N2 -1.0(8) . . . . ?
O3 C14 C15 C16 12.2(6) . . . . ?
O4 C14 C15 C16 -171.2(3) . . . . ?
C14 C15 C16 C17 68.7(5) . . . . ?
C15 C16 C17 C22 -136.3(4) . . . . ?
C15 C16 C17 C18 47.9(6) . . . . ?
C22 C17 C18 C19 0.0(8) . . . . ?
C16 C17 C18 C19 176.0(5) . . . . ?
C17 C18 C19 C20 3.2(9) . . . . ?
C18 C19 C20 C21 -4.2(10) . . . . ?
C19 C20 C21 C22 2.0(10) . . . . ?
C18 C17 C22 C21 -2.2(7) . . . . ?
C16 C17 C22 C21 -178.1(4) . . . . ?
C20 C21 C22 C17 1.3(8) . . . . ?
O5 C23 C24 C25 25.4(6) . . . . ?
O6 C23 C24 C25 -155.8(4) . . . . ?
C23 C24 C25 C26 -176.4(4) . . . . ?
C24 C25 C26 C27 -109.3(5) . . . . ?
C24 C25 C26 C31 67.7(6) . . . . ?
C31 C26 C27 C28 1.7(7) . . . . ?
C25 C26 C27 C28 178.8(5) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C27 C28 C29 C30 -0.7(8) . . . . ?
C28 C29 C30 C31 1.0(8) . . . . ?
C27 C26 C31 C30 -1.4(7) . . . . ?
C25 C26 C31 C30 -178.5(4) . . . . ?
C29 C30 C31 C26 0.0(8) . . . . ?
O2 C32 C33 C34 -52.6(5) . . . . ?
O1 C32 C33 C34 132.0(4) . . . . ?
C32 C33 C34 C35 -92.8(5) . . . . ?
C33 C34 C35 C36 -133.6(4) . . . . ?
C33 C34 C35 C40 45.8(6) . . . . ?
C40 C35 C36 C37 0.4(7) . . . . ?
C34 C35 C36 C37 179.9(4) . . . . ?
C35 C36 C37 C38 0.2(7) . . . . ?
C36 C37 C38 C39 -0.5(7) . . . . ?
C37 C38 C39 C40 0.2(7) . . . . ?
C38 C39 C40 C35 0.4(7) . . . . ?
C36 C35 C40 C39 -0.7(7) . . . . ?
C34 C35 C40 C39 179.8(4) . . . . ?
N3 C41 C43 C45 -0.3(6) . . . . ?
N3 C42 C44 C45 -2.7(7) . . . . ?
C42 C44 C45 C43 5.5(6) . . . . ?
C42 C44 C45 C46 -173.6(4) . . . . ?
C41 C43 C45 C44 -4.1(6) . . . . ?
C41 C43 C45 C46 175.0(4) . . . . ?
C44 C45 C46 C47 -84.6(5) . . . . ?
C43 C45 C46 C47 96.4(5) . . . . ?
C45 C46 C47 C48 176.8(3) . . . . ?
C46 C47 C48 C49 -177.1(3) . . . . ?
C47 C48 C49 C51 131.0(4) . . . . ?
C47 C48 C49 C50 -50.0(5) . . . . ?
C51 C49 C50 C53 1.0(6) . . . 3_675 ?
C48 C49 C50 C53 -178.1(4) . . . 3_675 ?
C50 C49 C51 C52 -1.0(6) . . . 3_675 ?
C48 C49 C51 C52 178.1(4) . . . 3_675 ?
O12 C54 C55 C56 -19.2(6) . . . . ?
O11 C54 C55 C56 164.2(4) . . . . ?
C54 C55 C56 C57 173.6(4) . . . . ?
C55 C56 C57 C58 86.9(6) . . . . ?
C55 C56 C57 C62 -91.4(5) . . . . ?
C62 C57 C58 C59 -2.4(7) . . . . ?
C56 C57 C58 C59 179.3(5) . . . . ?
C57 C58 C59 C60 1.9(8) . . . . ?
C58 C59 C60 C61 -0.5(9) . . . . ?
C59 C60 C61 C62 -0.3(9) . . . . ?
C60 C61 C62 C57 -0.3(8) . . . . ?
C58 C57 C62 C61 1.7(8) . . . . ?
C56 C57 C62 C61 -180.0(5) . . . . ?
O8 C63 C64 C65 -17.0(6) . . . . ?
O7 C63 C64 C65 164.2(4) . . . . ?
C63 C64 C65 C66 -176.3(4) . . . . ?
C64 C65 C66 C67 -113.3(5) . . . . ?
C64 C65 C66 C71 67.9(6) . . . . ?
C71 C66 C67 C68 -1.9(8) . . . . ?
C65 C66 C67 C68 179.2(5) . . . . ?
C66 C67 C68 C69 0.1(9) . . . . ?
C67 C68 C69 C70 1.4(9) . . . . ?
C68 C69 C70 C71 -1.0(8) . . . . ?
C67 C66 C71 C70 2.3(8) . . . . ?
C65 C66 C71 C70 -178.9(5) . . . . ?
C69 C70 C71 C66 -0.8(8) . . . . ?
O15 C72 C73 C74 152.7(4) . . . . ?
O16 C72 C73 C74 -28.1(6) . . . . ?
C72 C73 C74 C75 179.9(4) . . . . ?
O18 C81 C82 C83 -31.4(6) . . . . ?
O17 C81 C82 C83 149.9(4) . . . . ?
C81 C82 C83 C84 166.6(4) . . . . ?
C82 C83 C84 C89 62.1(6) . . . . ?
C82 C83 C84 C85 -116.6(5) . . . . ?
C89 C84 C85 C86 -1.5(7) . . . . ?
C83 C84 C85 C86 177.3(4) . . . . ?
C84 C85 C86 C87 0.2(7) . . . . ?
C85 C86 C87 C88 0.7(7) . . . . ?
C86 C87 C88 C89 -0.1(7) . . . . ?
C85 C84 C89 C88 2.0(7) . . . . ?
C83 C84 C89 C88 -176.7(4) . . . . ?
C87 C88 C89 C84 -1.2(7) . . . . ?
O14 C90 C91 C92 43.8(7) . . . . ?
O13 C90 C91 C92 -138.8(4) . . . . ?
C90 C91 C92 C93 -91.0(6) . . . . ?
C91 C92 C93 C94 -56.3(7) . . . . ?
C91 C92 C93 C98 128.2(5) . . . . ?
C98 C93 C94 C95 0.1(7) . . . . ?
C92 C93 C94 C95 -175.3(4) . . . . ?
C93 C94 C95 C96 0.3(7) . . . . ?
C94 C95 C96 C97 -1.9(9) . . . . ?
C95 C96 C97 C98 2.8(11) . . . . ?
C96 C97 C98 C93 -2.1(10) . . . . ?
C94 C93 C98 C97 0.8(9) . . . . ?
C92 C93 C98 C97 176.5(6) . . . . ?
N5 C99 C101 C103 0.7(6) . . . . ?
N5 C100 C102 C103 0.0(6) . . . . ?
C99 C101 C103 C102 -1.2(6) . . . . ?
C99 C101 C103 C104 176.9(4) . . . . ?
C100 C102 C103 C101 0.8(6) . . . . ?
C100 C102 C103 C104 -177.3(4) . . . . ?
C101 C103 C104 C105 128.9(4) . . . . ?
C102 C103 C104 C105 -53.1(5) . . . . ?
C103 C104 C105 C106 173.7(3) . . . . ?
C104 C105 C106 C107 -178.2(3) . . . . ?
C105 C106 C107 C110 -70.4(5) . . . . ?
C105 C106 C107 C108 111.5(4) . . . . ?
C110 C107 C108 C109 -1.6(5) . . . . ?
C106 C107 C108 C109 176.6(3) . . . . ?
C107 C108 C109 N6 0.5(6) . . . 3_576 ?
C108 C107 C110 C111 1.4(6) . . . . ?
C106 C107 C110 C111 -176.8(4) . . . . ?
C107 C110 C111 N6 -0.1(7) . . . 3_576 ?
O9 C112 C113 C114 -80.6(5) . . . . ?
O10 C112 C113 C114 97.5(5) . . . . ?
C112 C113 C114 C115 171.9(5) . . . . ?
C113 C114 C115 C120 -76.6(7) . . . . ?
C113 C114 C115 C116 105.4(6) . . . . ?
C120 C115 C116 C117 -1.0(9) . . . . ?
C114 C115 C116 C117 176.9(6) . . . . ?
C115 C116 C117 C118 1.0(11) . . . . ?
C116 C117 C118 C119 -0.4(11) . . . . ?
C117 C118 C119 C120 -0.3(10) . . . . ?
C116 C115 C120 C119 0.4(9) . . . . ?
C114 C115 C120 C119 -177.6(5) . . . . ?
C118 C119 C120 C115 0.3(9) . . . . ?
C2 C1 N1 C5 -0.2(5) . . . . ?
C2 C1 N1 Cu1 177.1(3) . . . . ?
C4 C5 N1 C1 -0.7(6) . . . . ?
C4 C5 N1 Cu1 -178.2(3) . . . . ?
C10 C11 N2 C13 1.9(6) . . . . ?
C10 C11 N2 Cu3 -172.4(3) . . . . ?
C12 C13 N2 C11 -1.6(7) . . . . ?
C12 C13 N2 Cu3 172.7(4) . . . . ?
C43 C41 N3 C42 3.3(6) . . . . ?
C43 C41 N3 Cu2 -177.1(3) . . . . ?
C44 C42 N3 C41 -1.8(6) . . . . ?
C44 C42 N3 Cu2 178.6(3) . . . . ?
C51 C52 N4 C53 0.8(6) 3_675 . . . ?
C51 C52 N4 Cu5 -175.8(3) 3_675 . . . ?
C50 C53 N4 C52 -0.9(7) 3_675 . . . ?
C50 C53 N4 Cu5 175.7(4) 3_675 . . . ?
C101 C99 N5 C100 0.2(6) . . . . ?
C101 C99 N5 Cu4 -178.7(3) . . . . ?
C102 C100 N5 C99 -0.5(6) . . . . ?
C102 C100 N5 Cu4 178.4(3) . . . . ?
O2 C32 O1 Cu1 -3.7(5) . . . . ?
C33 C32 O1 Cu1 171.2(2) . . . . ?
O1 C32 O2 Cu2 -26.4(6) . . . . ?
C33 C32 O2 Cu2 158.8(3) . . . . ?
O4 C14 O3 Cu1 -42.1(5) . . . . ?
C15 C14 O3 Cu1 134.0(3) . . . . ?
O3 C14 O4 Cu2 -6.9(5) . . . . ?
C15 C14 O4 Cu2 176.8(3) . . . . ?
O5 C23 O6 Cu2 13.8(6) . . . . ?
C24 C23 O6 Cu2 -164.8(3) . . . . ?
O8 C63 O7 Cu3 7.7(6) . . . . ?
C64 C63 O7 Cu3 -173.7(3) . . . . ?
O10 C112 O9 Cu3 -45.6(5) . . . . ?
C113 C112 O9 Cu3 132.3(3) . . . . ?
O9 C112 O10 Cu4 5.9(6) . . . . ?
C113 C112 O10 Cu4 -172.0(3) . . . . ?
O12 C54 O11 Cu3 -30.5(6) . . . . ?
C55 C54 O11 Cu3 145.9(3) . . . . ?
O11 C54 O12 Cu4 -18.0(6) . . . . ?
C55 C54 O12 Cu4 165.7(3) . . . . ?
O14 C90 O13 Cu5 -4.3(7) . . . . ?
C91 C90 O13 Cu5 178.5(3) . . . . ?
O13 C90 O14 Cu6 33.1(6) . . . . ?
C91 C90 O14 Cu6 -149.8(4) . . . . ?
O16 C72 O15 Cu5 39.0(5) . . . . ?
C73 C72 O15 Cu5 -141.9(3) . . . . ?
O15 C72 O16 Cu6 14.2(6) . . . . ?
C73 C72 O16 Cu6 -164.9(3) . . . . ?
O18 C81 O17 Cu6 -5.5(6) . . . . ?
C82 C81 O17 Cu6 173.2(3) . . . . ?
C73 C74 C75 C80 74.9(7) . . . . ?
C73 C74 C75 C76 -103.5(6) . . . . ?
C76 C75 C80 C79 1.3(9) . . . . ?
C74 C75 C80 C79 -177.0(5) . . . . ?
C80 C75 C76 C77 0.7(11) . . . . ?
C74 C75 C76 C77 179.0(7) . . . . ?
C79 C78 C77 C76 4.2(14) . . . . ?
C75 C76 C77 C78 -3.2(13) . . . . ?
C77 C78 C79 C80 -2.4(13) . . . . ?
C75 C80 C79 C78 -0.6(9) . . . . ?

_refine_diff_density_max         2.310
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.118



