# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1486391'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cu N2 O9'
_chemical_formula_weight         600.06

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

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

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

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

_cell_length_a                   12.8200(16)
_cell_length_b                   14.9120(16)
_cell_length_c                   15.1150(12)
_cell_angle_alpha                104.639(6)
_cell_angle_beta                 92.409(6)
_cell_angle_gamma                103.251(6)
_cell_volume                     2705.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15337
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      27.53

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1

_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_T_max  0.743



_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans and ω scans winth κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'


_diffrn_standards_decay_%        0



_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'



_diffrn_reflns_number            20967
_diffrn_reflns_av_unetI/netI     0.2005
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.787
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11998
_reflns_number_gt                5260
_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.
;


_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)+(0.0029P)²] 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         11998
_refine_ls_number_parameters     725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_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 0.29516(4) 0.79485(3) 0.16955(2) 0.05446(15) Uani 1 1 d . . . . .
O11 O 0.2792(2) 0.81615(16) 0.29993(13) 0.0639(7) Uani 1 1 d . . . . .
O12 O 0.2225(2) 0.93111(16) 0.20633(14) 0.0659(7) Uani 1 1 d . . . . .
O13 O 0.0657(3) 1.1653(2) 0.44978(19) 0.1107(12) Uani 1 1 d . . . . .
O14 O 0.1521(2) 0.71214(16) 0.12954(13) 0.0587(6) Uani 1 1 d . . . . .
O15 O 0.3145(2) 0.63622(16) 0.16521(15) 0.0640(7) Uani 1 1 d . . . . .
O16 O -0.0352(3) 0.2840(2) 0.1493(2) 0.1049(11) Uani 1 1 d . . . . .
N11 N 0.4496(2) 0.87272(17) 0.19365(17) 0.0493(7) Uani 1 1 d . . . . .
N12 N 0.3246(3) 0.79590(18) 0.03919(16) 0.0533(8) Uani 1 1 d . . . . .
C101 C 0.5108(4) 0.9123(2) 0.2734(2) 0.0609(10) Uani 1 1 d . . . . .
H101 H 0.4828 0.9021 0.3268 0.073 Uiso 1 1 calc R U . . .
C102 C 0.6151(4) 0.9683(3) 0.2800(3) 0.0696(12) Uani 1 1 d . . . . .
H102 H 0.6552 0.9954 0.3372 0.084 Uiso 1 1 calc R U . . .
C103 C 0.6586(3) 0.9836(2) 0.2029(3) 0.0672(11) Uani 1 1 d . . . . .
H103 H 0.7286 1.0206 0.2069 0.081 Uiso 1 1 calc R U . . .
C104 C 0.5964(3) 0.9426(2) 0.1170(2) 0.0585(10) Uani 1 1 d . . . . .
C105 C 0.6348(4) 0.9527(2) 0.0308(3) 0.0690(11) Uani 1 1 d . . . . .
H105 H 0.7044 0.9881 0.0298 0.083 Uiso 1 1 calc R U . . .
C106 C 0.5701(4) 0.9108(3) -0.0480(2) 0.0676(11) Uani 1 1 d . . . . .
H106 H 0.5960 0.9181 -0.1030 0.081 Uiso 1 1 calc R U . . .
C107 C 0.4637(3) 0.8561(2) -0.0502(2) 0.0558(10) Uani 1 1 d . . . . .
C108 C 0.3898(4) 0.8117(2) -0.1300(2) 0.0654(11) Uani 1 1 d . . . . .
H108 H 0.4107 0.8151 -0.1874 0.078 Uiso 1 1 calc R U . . .
C109 C 0.2890(4) 0.7645(3) -0.1226(2) 0.0687(12) Uani 1 1 d . . . . .
H109 H 0.2404 0.7367 -0.1751 0.082 Uiso 1 1 calc R U . . .
C110 C 0.2561(3) 0.7564(2) -0.0370(2) 0.0618(11) Uani 1 1 d . . . . .
H110 H 0.1861 0.7234 -0.0333 0.074 Uiso 1 1 calc R U . . .
C111 C 0.4246(3) 0.8449(2) 0.0332(2) 0.0512(9) Uani 1 1 d . . . . .
C112 C 0.4938(3) 0.8885(2) 0.1166(2) 0.0509(9) Uani 1 1 d . . . . .
C113 C 0.2390(3) 0.8868(3) 0.3434(2) 0.0567(10) Uani 1 1 d . . . . .
C114 C 0.2056(3) 0.9500(2) 0.2980(2) 0.0573(10) Uani 1 1 d . . . . .
C115 C 0.1626(3) 1.0223(2) 0.3427(2) 0.0638(11) Uani 1 1 d . . . . .
H115 H 0.1414 1.0620 0.3108 0.077 Uiso 1 1 calc R U . . .
C116 C 0.1502(3) 1.0368(3) 0.4366(2) 0.0700(12) Uani 1 1 d . . . . .
C117 C 0.1831(4) 0.9776(3) 0.4823(2) 0.0769(13) Uani 1 1 d . . . . .
H117 H 0.1754 0.9869 0.5446 0.092 Uiso 1 1 calc R U . . .
C118 C 0.2272(3) 0.9046(3) 0.4377(2) 0.0689(12) Uani 1 1 d . . . . .
H118 H 0.2497 0.8664 0.4708 0.083 Uiso 1 1 calc R U . . .
C119 C 0.1837(4) 0.9855(3) 0.1532(2) 0.0783(13) Uani 1 1 d . . . . .
H11A H 0.2237 1.0512 0.1744 0.117 Uiso 1 1 calc R U . . .
H11B H 0.1087 0.9814 0.1598 0.117 Uiso 1 1 calc R U . . .
H11C H 0.1926 0.9607 0.0897 0.117 Uiso 1 1 calc R U . . .
C120 C 0.1063(4) 1.1148(4) 0.4846(3) 0.0971(17) Uani 1 1 d . . . . .
H120 H 0.1095 1.1273 0.5482 0.117 Uiso 1 1 calc R U . . .
C121 C 0.1297(3) 0.6231(3) 0.13527(19) 0.0510(9) Uani 1 1 d . . . . .
C122 C 0.2116(3) 0.5802(3) 0.15505(19) 0.0535(9) Uani 1 1 d . . . . .
C123 C 0.1870(3) 0.4866(3) 0.1622(2) 0.0639(10) Uani 1 1 d . . . . .
H123 H 0.2418 0.4592 0.1757 0.077 Uiso 1 1 calc R U . . .
C124 C 0.0803(4) 0.4343(3) 0.1490(2) 0.0656(11) Uani 1 1 d . . . . .
C125 C -0.0013(4) 0.4756(3) 0.1277(2) 0.0681(11) Uani 1 1 d . . . . .
H125 H -0.0728 0.4405 0.1186 0.082 Uiso 1 1 calc R U . . .
C126 C 0.0233(3) 0.5680(3) 0.1199(2) 0.0608(10) Uani 1 1 d . . . . .
H126 H -0.0318 0.5942 0.1043 0.073 Uiso 1 1 calc R U . . .
C127 C 0.4018(3) 0.6009(3) 0.1922(2) 0.0798(12) Uani 1 1 d . . . . .
H12A H 0.3999 0.5404 0.1499 0.120 Uiso 1 1 calc R U . . .
H12B H 0.3953 0.5931 0.2530 0.120 Uiso 1 1 calc R U . . .
H12C H 0.4687 0.6456 0.1917 0.120 Uiso 1 1 calc R U . . .
C128 C 0.0551(4) 0.3372(3) 0.1583(3) 0.0832(13) Uani 1 1 d . . . . .
H128 H 0.1128 0.3133 0.1723 0.100 Uiso 1 1 calc R U . . .
Cu2 Cu 0.67827(4) 0.49769(3) 0.31910(2) 0.05510(16) Uani 1 1 d . . . . .
O21 O 0.6313(2) 0.61009(15) 0.31467(13) 0.0595(7) Uani 1 1 d . . . . .
O22 O 0.6331(2) 0.56131(16) 0.47266(13) 0.0635(7) Uani 1 1 d . . . . .
O23 O 0.5468(3) 0.85733(18) 0.70444(17) 0.0907(10) Uani 1 1 d . . . . .
O24 O 0.5395(2) 0.40735(15) 0.28774(13) 0.0619(7) Uani 1 1 d . . . . .
O25 O 0.6462(2) 0.45092(17) 0.15070(14) 0.0635(7) Uani 1 1 d . . . . .
O26 O 0.3575(3) 0.26551(19) -0.13733(18) 0.0925(10) Uani 1 1 d . . . . .
N21 N 0.8336(2) 0.5712(2) 0.33493(15) 0.0527(8) Uani 1 1 d . . . . .
N22 N 0.7471(3) 0.3984(2) 0.35025(15) 0.0567(8) Uani 1 1 d . . . . .
C201 C 0.8751(4) 0.6595(3) 0.3275(2) 0.0635(11) Uani 1 1 d . . . . .
H201 H 0.8290 0.6947 0.3127 0.076 Uiso 1 1 calc R U . . .
C202 C 0.9853(4) 0.6998(3) 0.3413(2) 0.0738(12) Uani 1 1 d . . . . .
H202 H 1.0112 0.7620 0.3372 0.089 Uiso 1 1 calc R U . . .
C203 C 1.0554(4) 0.6513(3) 0.3605(2) 0.0738(12) Uani 1 1 d . . . . .
H203 H 1.1291 0.6791 0.3686 0.089 Uiso 1 1 calc R U . . .
C204 C 1.0149(4) 0.5562(3) 0.3683(2) 0.0662(11) Uani 1 1 d . . . . .
C205 C 1.0807(4) 0.4996(4) 0.3903(2) 0.0852(14) Uani 1 1 d . . . . .
H205 H 1.1552 0.5234 0.3996 0.102 Uiso 1 1 calc R U . . .
C206 C 1.0359(4) 0.4105(4) 0.3979(2) 0.0882(16) Uani 1 1 d . . . . .
H206 H 1.0806 0.3740 0.4123 0.106 Uiso 1 1 calc R U . . .
C207 C 0.9227(4) 0.3717(3) 0.3842(2) 0.0678(12) Uani 1 1 d . . . . .
C208 C 0.8686(5) 0.2799(3) 0.3939(2) 0.0817(15) Uani 1 1 d . . . . .
H208 H 0.9078 0.2398 0.4095 0.098 Uiso 1 1 calc R U . . .
C209 C 0.7604(5) 0.2525(3) 0.3802(2) 0.0817(14) Uani 1 1 d . . . . .
H209 H 0.7254 0.1920 0.3844 0.098 Uiso 1 1 calc R U . . .
C210 C 0.6987(4) 0.3125(3) 0.3596(2) 0.0681(12) Uani 1 1 d . . . . .
H210 H 0.6239 0.2924 0.3525 0.082 Uiso 1 1 calc R U . . .
C211 C 0.8569(3) 0.4266(3) 0.3635(2) 0.0567(10) Uani 1 1 d . . . . .
C212 C 0.9041(3) 0.5215(3) 0.35465(19) 0.0564(10) Uani 1 1 d . . . . .
C213 C 0.6170(3) 0.6707(2) 0.3892(2) 0.0514(9) Uani 1 1 d . . . . .
C214 C 0.6145(3) 0.6493(2) 0.4755(2) 0.0513(9) Uani 1 1 d . . . . .
C215 C 0.5941(3) 0.7117(2) 0.5519(2) 0.0588(10) Uani 1 1 d . . . . .
H215 H 0.5887 0.6945 0.6068 0.071 Uiso 1 1 calc R U . . .
C216 C 0.5812(3) 0.8016(2) 0.5482(2) 0.0593(10) Uani 1 1 d . . . . .
C217 C 0.5883(3) 0.8243(2) 0.4655(2) 0.0637(11) Uani 1 1 d . . . . .
H217 H 0.5818 0.8843 0.4624 0.076 Uiso 1 1 calc R U . . .
C218 C 0.6046(3) 0.7611(2) 0.3882(2) 0.0591(10) Uani 1 1 d . . . . .
H218 H 0.6077 0.7785 0.3333 0.071 Uiso 1 1 calc R U . . .
C219 C 0.6398(3) 0.5352(2) 0.5570(2) 0.0681(11) Uani 1 1 d . . . . .
H21A H 0.5737 0.5360 0.5844 0.102 Uiso 1 1 calc R U . . .
H21B H 0.6986 0.5800 0.5982 0.102 Uiso 1 1 calc R U . . .
H21C H 0.6516 0.4722 0.5450 0.102 Uiso 1 1 calc R U . . .
C220 C 0.5585(4) 0.8684(3) 0.6290(3) 0.0744(12) Uani 1 1 d . . . . .
H220 H 0.5522 0.9269 0.6213 0.089 Uiso 1 1 calc R U . . .
C221 C 0.4900(3) 0.3767(2) 0.2044(2) 0.0565(10) Uani 1 1 d . . . . .
C222 C 0.5421(3) 0.3975(2) 0.1280(2) 0.0543(9) Uani 1 1 d . . . . .
C223 C 0.4903(3) 0.3636(2) 0.0403(2) 0.0578(10) Uani 1 1 d . . . . .
H223 H 0.5250 0.3786 -0.0087 0.069 Uiso 1 1 calc R U . . .
C224 C 0.3853(3) 0.3066(2) 0.0255(2) 0.0619(11) Uani 1 1 d . . . . .
C225 C 0.3335(3) 0.2855(2) 0.0994(2) 0.0669(11) Uani 1 1 d . . . . .
H225 H 0.2635 0.2473 0.0893 0.080 Uiso 1 1 calc R U . . .
C226 C 0.3846(3) 0.3203(3) 0.1865(2) 0.0665(11) Uani 1 1 d . . . . .
H226 H 0.3483 0.3061 0.2351 0.080 Uiso 1 1 calc R U . . .
C227 C 0.6973(4) 0.4967(3) 0.0858(3) 0.0848(13) Uani 1 1 d . . . . .
H22A H 0.6509 0.5307 0.0643 0.127 Uiso 1 1 calc R U . . .
H22B H 0.7113 0.4493 0.0347 0.127 Uiso 1 1 calc R U . . .
H22C H 0.7641 0.5408 0.1148 0.127 Uiso 1 1 calc R U . . .
C228 C 0.3232(4) 0.2618(3) -0.0655(3) 0.0831(14) Uani 1 1 d . . . . .
H228 H 0.2520 0.2282 -0.0673 0.100 Uiso 1 1 calc R U . . .
O1W O 0.9270(3) 0.0874(2) 0.1284(2) 0.1342(14) Uani 1 1 d . . . . .
H11W H 0.8907 0.1234 0.1135 0.201 Uiso 1 1 d R U . . .
H12W H 0.9857 0.1231 0.1586 0.201 Uiso 1 1 d R U . . .
O2W O 0.9055(3) 0.04731(19) 0.29807(17) 0.1016(10) Uani 1 1 d . . . . .
H21W H 0.9321 0.0862 0.2710 0.152 Uiso 1 1 d R U . . .
H22W H 0.9183 -0.0192 0.2598 0.152 Uiso 1 1 d R U . . .
O3W O 0.0286(3) 0.2118(2) 0.8832(2) 0.1194(11) Uani 1 1 d . . . . .
H31W H -0.0247 0.2368 0.8919 0.179 Uiso 1 1 d R U . . .
H32W H 0.0856 0.2570 0.8952 0.179 Uiso 1 1 d R U . . .
O4W O 0.1524(3) 0.15102(18) 0.74762(15) 0.1004(10) Uani 1 1 d . . . . .
H41W H 0.1136 0.1333 0.6963 0.151 Uiso 1 1 d R U . . .
H42W H 0.2179 0.1610 0.7368 0.151 Uiso 1 1 d R U . . .
O5W O 0.3280(3) 0.6935(2) 0.40427(17) 0.1096(11) Uani 1 1 d . . . . .
H51W H 0.3387 0.7434 0.3850 0.164 Uiso 1 1 d R U . . .
H52W H 0.3757 0.7038 0.4489 0.164 Uiso 1 1 d R U . . .
O6W O 0.0845(3) 0.0971(2) 0.9988(2) 0.1450(15) Uani 1 1 d . . . . .
H61W H 0.1451 0.1379 1.0122 0.217 Uiso 1 1 d R U . . .
H62W H 0.0747 0.0748 0.9407 0.217 Uiso 1 1 d 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 O14 1.935(2) . ?
Cu1 O11 1.943(2) . ?
Cu1 N11 2.018(3) . ?
Cu1 N12 2.025(3) . ?
Cu1 O12 2.376(2) . ?
Cu1 O15 2.419(2) . ?
O11 C113 1.317(4) . ?
O12 C114 1.379(3) . ?
O12 C119 1.425(4) . ?
O13 C120 1.212(5) . ?
O14 C121 1.319(4) . ?
O15 C122 1.369(4) . ?
O15 C127 1.427(5) . ?
O16 C128 1.224(5) . ?
N11 C101 1.329(4) . ?
N11 C112 1.366(4) . ?
N12 C110 1.333(4) . ?
N12 C111 1.342(4) . ?
C101 C102 1.389(5) . ?
C101 H101 0.9300 . ?
C102 C103 1.361(5) . ?
C102 H102 0.9300 . ?
C103 C104 1.410(5) . ?
C103 H103 0.9300 . ?
C104 C112 1.375(5) . ?
C104 C105 1.443(5) . ?
C105 C106 1.342(5) . ?
C105 H105 0.9300 . ?
C106 C107 1.414(5) . ?
C106 H106 0.9300 . ?
C107 C111 1.412(4) . ?
C107 C108 1.415(5) . ?
C108 C109 1.346(5) . ?
C108 H108 0.9300 . ?
C109 C110 1.403(5) . ?
C109 H109 0.9300 . ?
C110 H110 0.9300 . ?
C111 C112 1.423(4) . ?
C113 C118 1.404(4) . ?
C113 C114 1.424(5) . ?
C114 C115 1.363(5) . ?
C115 C116 1.403(5) . ?
C115 H115 0.9300 . ?
C116 C117 1.374(5) . ?
C116 C120 1.451(6) . ?
C117 C118 1.379(6) . ?
C117 H117 0.9300 . ?
C118 H118 0.9300 . ?
C119 H11A 0.9600 . ?
C119 H11B 0.9600 . ?
C119 H11C 0.9600 . ?
C120 H120 0.9300 . ?
C121 C126 1.398(5) . ?
C121 C122 1.407(5) . ?
C122 C123 1.390(5) . ?
C123 C124 1.389(5) . ?
C123 H123 0.9300 . ?
C124 C125 1.395(6) . ?
C124 C128 1.454(5) . ?
C125 C126 1.378(5) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C127 H12A 0.9600 . ?
C127 H12B 0.9600 . ?
C127 H12C 0.9600 . ?
C128 H128 0.9300 . ?
Cu2 O21 1.922(2) . ?
Cu2 O24 1.927(2) . ?
Cu2 N21 2.013(3) . ?
Cu2 N22 2.027(3) . ?
Cu2 O22 2.424(2) . ?
O21 C213 1.303(3) . ?
O22 C214 1.377(4) . ?
O22 C219 1.428(3) . ?
O23 C220 1.204(4) . ?
O24 C221 1.307(4) . ?
O25 C222 1.367(4) . ?
O25 C227 1.431(4) . ?
O26 C228 1.197(4) . ?
N21 C201 1.338(4) . ?
N21 C212 1.360(5) . ?
N22 C210 1.335(4) . ?
N22 C211 1.364(5) . ?
C201 C202 1.386(6) . ?
C201 H201 0.9300 . ?
C202 C203 1.339(6) . ?
C202 H202 0.9300 . ?
C203 C204 1.431(5) . ?
C203 H203 0.9300 . ?
C204 C212 1.383(5) . ?
C204 C205 1.406(6) . ?
C205 C206 1.357(6) . ?
C205 H205 0.9300 . ?
C206 C207 1.419(6) . ?
C206 H206 0.9300 . ?
C207 C211 1.380(5) . ?
C207 C208 1.432(6) . ?
C208 C209 1.344(6) . ?
C208 H208 0.9300 . ?
C209 C210 1.402(6) . ?
C209 H209 0.9300 . ?
C210 H210 0.9300 . ?
C211 C212 1.449(5) . ?
C213 C218 1.398(4) . ?
C213 C214 1.419(4) . ?
C214 C215 1.363(4) . ?
C215 C216 1.402(5) . ?
C215 H215 0.9300 . ?
C216 C217 1.378(4) . ?
C216 C220 1.454(5) . ?
C217 C218 1.361(4) . ?
C217 H217 0.9300 . ?
C218 H218 0.9300 . ?
C219 H21A 0.9600 . ?
C219 H21B 0.9600 . ?
C219 H21C 0.9600 . ?
C220 H220 0.9300 . ?
C221 C226 1.392(5) . ?
C221 C222 1.423(5) . ?
C222 C223 1.374(4) . ?
C223 C224 1.392(5) . ?
C223 H223 0.9300 . ?
C224 C225 1.389(5) . ?
C224 C228 1.474(5) . ?
C225 C226 1.363(4) . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C227 H22A 0.9600 . ?
C227 H22B 0.9600 . ?
C227 H22C 0.9600 . ?
C228 H228 0.9300 . ?
O1W H11W 0.8499 . ?
O1W H12W 0.8501 . ?
O2W H21W 0.8126 . ?
O2W H22W 1.0671 . ?
O3W H31W 0.8499 . ?
O3W H32W 0.8501 . ?
O4W H41W 0.8502 . ?
O4W H42W 0.8499 . ?
O5W H51W 0.8496 . ?
O5W H52W 0.8500 . ?
O6W H61W 0.8502 . ?
O6W H62W 0.8498 . ?

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
O14 Cu1 O11 94.92(10) . . ?
O14 Cu1 N11 171.98(10) . . ?
O11 Cu1 N11 92.59(11) . . ?
O14 Cu1 N12 92.33(11) . . ?
O11 Cu1 N12 170.52(10) . . ?
N11 Cu1 N12 80.51(11) . . ?
O14 Cu1 O12 90.50(10) . . ?
O11 Cu1 O12 75.95(9) . . ?
N11 Cu1 O12 94.05(10) . . ?
N12 Cu1 O12 97.92(9) . . ?
O14 Cu1 O15 75.16(9) . . ?
O11 Cu1 O15 88.76(9) . . ?
N11 Cu1 O15 102.24(10) . . ?
N12 Cu1 O15 99.01(9) . . ?
O12 Cu1 O15 158.17(9) . . ?
C113 O11 Cu1 120.3(2) . . ?
C114 O12 C119 117.6(3) . . ?
C114 O12 Cu1 107.98(19) . . ?
C119 O12 Cu1 133.92(19) . . ?
C121 O14 Cu1 120.5(2) . . ?
C122 O15 C127 119.0(3) . . ?
C122 O15 Cu1 105.5(2) . . ?
C127 O15 Cu1 133.3(2) . . ?
C101 N11 C112 117.1(3) . . ?
C101 N11 Cu1 128.8(3) . . ?
C112 N11 Cu1 114.0(2) . . ?
C110 N12 C111 119.3(3) . . ?
C110 N12 Cu1 127.4(3) . . ?
C111 N12 Cu1 113.3(2) . . ?
N11 C101 C102 122.5(3) . . ?
N11 C101 H101 118.7 . . ?
C102 C101 H101 118.7 . . ?
C103 C102 C101 120.0(3) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 119.2(4) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 H103 120.4 . . ?
C112 C104 C103 117.0(4) . . ?
C112 C104 C105 119.0(3) . . ?
C103 C104 C105 123.9(4) . . ?
C106 C105 C104 120.0(4) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C107 122.2(4) . . ?
C105 C106 H106 118.9 . . ?
C107 C106 H106 118.9 . . ?
C111 C107 C106 118.8(3) . . ?
C111 C107 C108 115.6(4) . . ?
C106 C107 C108 125.6(4) . . ?
C109 C108 C107 119.9(3) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 121.2(3) . . ?
C108 C109 H109 119.4 . . ?
C110 C109 H109 119.4 . . ?
N12 C110 C109 120.3(4) . . ?
N12 C110 H110 119.8 . . ?
C109 C110 H110 119.8 . . ?
N12 C111 C107 123.7(3) . . ?
N12 C111 C112 117.4(3) . . ?
C107 C111 C112 118.9(4) . . ?
N11 C112 C104 124.1(3) . . ?
N11 C112 C111 114.8(3) . . ?
C104 C112 C111 121.1(3) . . ?
O11 C113 C118 121.8(3) . . ?
O11 C113 C114 122.2(3) . . ?
C118 C113 C114 116.0(3) . . ?
C115 C114 O12 124.3(3) . . ?
C115 C114 C113 122.2(3) . . ?
O12 C114 C113 113.5(3) . . ?
C114 C115 C116 120.1(4) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C117 C116 C115 118.8(3) . . ?
C117 C116 C120 121.0(4) . . ?
C115 C116 C120 120.2(4) . . ?
C116 C117 C118 121.4(3) . . ?
C116 C117 H117 119.3 . . ?
C118 C117 H117 119.3 . . ?
C117 C118 C113 121.4(4) . . ?
C117 C118 H118 119.3 . . ?
C113 C118 H118 119.3 . . ?
O12 C119 H11A 109.5 . . ?
O12 C119 H11B 109.5 . . ?
H11A C119 H11B 109.5 . . ?
O12 C119 H11C 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
O13 C120 C116 126.4(4) . . ?
O13 C120 H120 116.8 . . ?
C116 C120 H120 116.8 . . ?
O14 C121 C126 120.5(3) . . ?
O14 C121 C122 121.4(4) . . ?
C126 C121 C122 118.2(3) . . ?
O15 C122 C123 123.7(4) . . ?
O15 C122 C121 115.4(3) . . ?
C123 C122 C121 120.9(4) . . ?
C122 C123 C124 119.8(4) . . ?
C122 C123 H123 120.1 . . ?
C124 C123 H123 120.1 . . ?
C123 C124 C125 119.8(4) . . ?
C123 C124 C128 119.4(4) . . ?
C125 C124 C128 120.8(4) . . ?
C126 C125 C124 120.4(4) . . ?
C126 C125 H125 119.8 . . ?
C124 C125 H125 119.8 . . ?
C125 C126 C121 121.0(4) . . ?
C125 C126 H126 119.5 . . ?
C121 C126 H126 119.5 . . ?
O15 C127 H12A 109.5 . . ?
O15 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
O15 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
O16 C128 C124 125.9(5) . . ?
O16 C128 H128 117.0 . . ?
C124 C128 H128 117.0 . . ?
O21 Cu2 O24 97.70(11) . . ?
O21 Cu2 N21 90.96(11) . . ?
O24 Cu2 N21 168.53(10) . . ?
O21 Cu2 N22 167.18(9) . . ?
O24 Cu2 N22 91.39(12) . . ?
N21 Cu2 N22 81.34(13) . . ?
O21 Cu2 O22 74.73(8) . . ?
O24 Cu2 O22 90.91(9) . . ?
N21 Cu2 O22 98.66(9) . . ?
N22 Cu2 O22 96.19(9) . . ?
C213 O21 Cu2 121.5(2) . . ?
C214 O22 C219 118.2(2) . . ?
C214 O22 Cu2 106.62(17) . . ?
C219 O22 Cu2 134.2(2) . . ?
C221 O24 Cu2 122.9(2) . . ?
C222 O25 C227 118.7(3) . . ?
C201 N21 C212 117.2(3) . . ?
C201 N21 Cu2 129.0(3) . . ?
C212 N21 Cu2 113.7(3) . . ?
C210 N22 C211 118.3(4) . . ?
C210 N22 Cu2 128.3(3) . . ?
C211 N22 Cu2 113.4(3) . . ?
N21 C201 C202 121.5(4) . . ?
N21 C201 H201 119.3 . . ?
C202 C201 H201 119.3 . . ?
C203 C202 C201 121.7(4) . . ?
C203 C202 H202 119.2 . . ?
C201 C202 H202 119.2 . . ?
C202 C203 C204 118.9(4) . . ?
C202 C203 H203 120.5 . . ?
C204 C203 H203 120.5 . . ?
C212 C204 C205 120.2(4) . . ?
C212 C204 C203 115.9(4) . . ?
C205 C204 C203 123.8(5) . . ?
C206 C205 C204 120.2(5) . . ?
C206 C205 H205 119.9 . . ?
C204 C205 H205 119.9 . . ?
C205 C206 C207 121.7(5) . . ?
C205 C206 H206 119.2 . . ?
C207 C206 H206 119.2 . . ?
C211 C207 C208 115.7(4) . . ?
C211 C207 C206 118.9(4) . . ?
C208 C207 C206 125.4(5) . . ?
C209 C208 C207 119.2(4) . . ?
C209 C208 H208 120.4 . . ?
C207 C208 H208 120.4 . . ?
C208 C209 C210 121.9(5) . . ?
C208 C209 H209 119.1 . . ?
C210 C209 H209 119.1 . . ?
N22 C210 C209 120.2(4) . . ?
N22 C210 H210 119.9 . . ?
C209 C210 H210 119.9 . . ?
N22 C211 C207 124.7(4) . . ?
N22 C211 C212 115.5(4) . . ?
C207 C211 C212 119.8(4) . . ?
N21 C212 C204 124.7(4) . . ?
N21 C212 C211 116.1(4) . . ?
C204 C212 C211 119.2(4) . . ?
O21 C213 C218 121.3(3) . . ?
O21 C213 C214 122.2(3) . . ?
C218 C213 C214 116.5(3) . . ?
C215 C214 O22 125.2(3) . . ?
C215 C214 C213 121.4(3) . . ?
O22 C214 C213 113.4(3) . . ?
C214 C215 C216 120.6(3) . . ?
C214 C215 H215 119.7 . . ?
C216 C215 H215 119.7 . . ?
C217 C216 C215 118.2(3) . . ?
C217 C216 C220 120.7(4) . . ?
C215 C216 C220 121.1(3) . . ?
C218 C217 C216 121.6(3) . . ?
C218 C217 H217 119.2 . . ?
C216 C217 H217 119.2 . . ?
C217 C218 C213 121.6(3) . . ?
C217 C218 H218 119.2 . . ?
C213 C218 H218 119.2 . . ?
O22 C219 H21A 109.5 . . ?
O22 C219 H21B 109.5 . . ?
H21A C219 H21B 109.5 . . ?
O22 C219 H21C 109.5 . . ?
H21A C219 H21C 109.5 . . ?
H21B C219 H21C 109.5 . . ?
O23 C220 C216 128.1(4) . . ?
O23 C220 H220 115.9 . . ?
C216 C220 H220 115.9 . . ?
O24 C221 C226 121.1(3) . . ?
O24 C221 C222 121.6(4) . . ?
C226 C221 C222 117.3(3) . . ?
O25 C222 C223 124.8(4) . . ?
O25 C222 C221 113.9(3) . . ?
C223 C222 C221 121.3(4) . . ?
C222 C223 C224 119.5(3) . . ?
C222 C223 H223 120.3 . . ?
C224 C223 H223 120.3 . . ?
C225 C224 C223 119.9(3) . . ?
C225 C224 C228 115.4(4) . . ?
C223 C224 C228 124.7(4) . . ?
C226 C225 C224 120.6(4) . . ?
C226 C225 H225 119.7 . . ?
C224 C225 H225 119.7 . . ?
C225 C226 C221 121.5(4) . . ?
C225 C226 H226 119.2 . . ?
C221 C226 H226 119.2 . . ?
O25 C227 H22A 109.5 . . ?
O25 C227 H22B 109.5 . . ?
H22A C227 H22B 109.5 . . ?
O25 C227 H22C 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
O26 C228 C224 124.9(5) . . ?
O26 C228 H228 117.6 . . ?
C224 C228 H228 117.6 . . ?
H11W O1W H12W 107.7 . . ?
H21W O2W H22W 105.6 . . ?
H31W O3W H32W 107.7 . . ?
H41W O4W H42W 107.7 . . ?
H51W O5W H52W 107.7 . . ?
H61W O6W H62W 107.7 . . ?

_refine_diff_density_max         0.674
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.070

_shelxl_version_number           2014/6

