# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_dd471a
_database_code_depnum_ccdc_archive 'CCDC 1412039'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(L)(ac)]2(solv) (complex 3)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H50 Cu2 N2 O10, 2(C7 H8 O)'
_chemical_formula_sum            'C46 H66 Cu2 N2 O12'
_chemical_formula_weight         966.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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                   11.3110(5)
_cell_length_b                   11.3185(5)
_cell_length_c                   11.4135(5)
_cell_angle_alpha                61.842(2)
_cell_angle_beta                 67.726(2)
_cell_angle_gamma                78.709(2)
_cell_volume                     1191.88(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             510
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.953
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7315
_exptl_absorpt_correction_T_max  0.8323
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11590
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             6584
_reflns_number_gt                5790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0620P)²+0.2172P] 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         6584
_refine_ls_number_parameters     288
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.03168(2) 0.14272(2) 0.95831(2) 0.03036(7) Uani 1 1 d . . . . .
O1 O 0.08322(13) -0.04608(11) 1.05513(13) 0.0358(2) Uani 1 1 d . . . . .
O3 O 0.09363(14) -0.16646(13) 0.83608(13) 0.0441(3) Uani 1 1 d . . . . .
O4 O 0.17763(13) 0.22335(13) 0.93811(14) 0.0417(3) Uani 1 1 d . . . . .
N1 N 0.06052(14) -0.32574(13) 1.11700(14) 0.0319(3) Uani 1 1 d . . . . .
O2 O 0.03364(19) -0.63555(14) 1.29268(18) 0.0591(4) Uani 1 1 d . . . . .
O5 O 0.26937(18) 0.22021(18) 0.73177(18) 0.0634(4) Uani 1 1 d . . . . .
C1 C 0.1741(3) -0.0688(3) 0.7113(2) 0.0667(7) Uani 1 1 d . . . . .
H1A H 0.258207 -0.078658 0.717041 0.087 Uiso 1 1 calc R U . . .
H1B H 0.140195 0.019102 0.700414 0.087 Uiso 1 1 calc R U . . .
H1C H 0.178299 -0.080502 0.631782 0.087 Uiso 1 1 calc R U . . .
C2 C 0.1409(2) -0.30047(19) 0.87030(19) 0.0438(4) Uani 1 1 d . . . . .
H2A H 0.231747 -0.304290 0.854782 0.053 Uiso 1 1 calc R U . . .
H2B H 0.127981 -0.332455 0.810836 0.053 Uiso 1 1 calc R U . . .
C3 C 0.06990(19) -0.38745(16) 1.02354(18) 0.0389(3) Uani 1 1 d . . . . .
H3A H -0.015472 -0.402469 1.033019 0.047 Uiso 1 1 calc R U . . .
H3B H 0.113613 -0.473834 1.053631 0.047 Uiso 1 1 calc R U . . .
C4 C -0.01571(18) -0.41156(16) 1.26570(17) 0.0390(3) Uani 1 1 d . . . . .
H4A H -0.097600 -0.426308 1.266262 0.047 Uiso 1 1 calc R U . . .
H4B H -0.032393 -0.360909 1.319371 0.047 Uiso 1 1 calc R U . . .
C5 C 0.0398(2) -0.54684(18) 1.3433(2) 0.0453(4) Uani 1 1 d . . . . .
H5A H 0.128035 -0.537367 1.329845 0.054 Uiso 1 1 calc R U . . .
H5B H -0.007721 -0.581962 1.443354 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0896(3) -0.7619(2) 1.3566(4) 0.0793(8) Uani 1 1 d . . . . .
H6A H 0.180711 -0.754098 1.323278 0.103 Uiso 1 1 calc R U . . .
H6B H 0.068605 -0.824355 1.332991 0.103 Uiso 1 1 calc R U . . .
H6C H 0.057538 -0.793369 1.456962 0.103 Uiso 1 1 calc R U . . .
C7 C 0.19050(16) -0.30223(16) 1.10458(18) 0.0354(3) Uani 1 1 d . . . . .
H7A H 0.236975 -0.247809 1.006359 0.043 Uiso 1 1 calc R U . . .
H7B H 0.235750 -0.387680 1.134502 0.043 Uiso 1 1 calc R U . . .
C8 C 0.19014(15) -0.23416(15) 1.18983(16) 0.0323(3) Uani 1 1 d . . . . .
C9 C 0.13975(16) -0.10361(16) 1.15584(16) 0.0322(3) Uani 1 1 d . . . . .
C10 C 0.24496(16) -0.29507(17) 1.29617(17) 0.0360(3) Uani 1 1 d . . . . .
H10 H 0.276368 -0.382671 1.319492 0.043 Uiso 1 1 calc R U . . .
C11 C 0.25397(17) -0.22870(19) 1.36815(18) 0.0391(3) Uani 1 1 d . . . . .
C12 C 0.20662(19) -0.09783(19) 1.3302(2) 0.0427(4) Uani 1 1 d . . . . .
H12 H 0.212674 -0.050927 1.376110 0.051 Uiso 1 1 calc R U . . .
C13 C 0.15058(19) -0.03506(17) 1.22584(19) 0.0399(4) Uani 1 1 d . . . . .
H13 H 0.120130 0.052868 1.202385 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3110(2) -0.2977(2) 1.4850(2) 0.0554(5) Uani 1 1 d . . . . .
H14A H 0.368731 -0.238420 1.474020 0.083 Uiso 1 1 calc R U . . .
H14B H 0.356565 -0.377458 1.481146 0.083 Uiso 1 1 calc R U . . .
H14C H 0.243953 -0.320980 1.574306 0.083 Uiso 1 1 calc R U . . .
C15 C 0.27020(19) 0.2474(2) 0.8242(2) 0.0464(4) Uani 1 1 d . . . . .
C16 C 0.3817(3) 0.3168(4) 0.8051(4) 0.0871(10) Uani 1 1 d . . . . .
H16A H 0.456357 0.259466 0.799667 0.113 Uiso 1 1 calc R U . . .
H16B H 0.362549 0.336284 0.883771 0.113 Uiso 1 1 calc R U . . .
H16C H 0.397235 0.398823 0.719853 0.113 Uiso 1 1 calc R U . . .
O6 O 0.3758(2) 0.37972(19) 0.4531(2) 0.0729(5) Uani 1 1 d D . . . .
H61 H 0.353(3) 0.312(2) 0.5394(16) 0.088 Uiso 1 1 d D U . . .
C20 C 0.4771(2) 0.1685(3) 0.2113(2) 0.0574(5) Uani 1 1 d . . . . .
C21 C 0.4840(3) 0.3066(3) 0.1520(2) 0.0650(6) Uani 1 1 d . . . . .
H21 H 0.511698 0.354398 0.054391 0.078 Uiso 1 1 calc R U . . .
C22 C 0.4515(3) 0.3758(2) 0.2322(3) 0.0646(6) Uani 1 1 d . . . . .
H22 H 0.458283 0.468545 0.188172 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4090(2) 0.3085(2) 0.3774(2) 0.0534(5) Uani 1 1 d . . . . .
C18 C 0.4009(2) 0.1702(2) 0.4393(2) 0.0547(5) Uani 1 1 d . . . . .
H18 H 0.372713 0.122601 0.536911 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4345(2) 0.1024(2) 0.3569(3) 0.0576(5) Uani 1 1 d . . . . .
H19 H 0.428266 0.009602 0.400641 0.069 Uiso 1 1 calc R U . . .
C23 C 0.5137(4) 0.0917(4) 0.1248(4) 0.0850(9) Uani 1 1 d . . . . .
H23A H 0.581360 0.028599 0.146970 0.110 Uiso 1 1 calc R U . . .
H23B H 0.542176 0.152830 0.026488 0.110 Uiso 1 1 calc R U . . .
H23C H 0.440992 0.044535 0.145600 0.110 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 O4 1.9272(13) . ?
Cu1 O1 1.9429(11) 2_557 ?
Cu1 O1 1.9747(11) . ?
Cu1 N1 2.0666(14) 2_557 ?
Cu1 O3 2.3480(13) 2_557 ?
Cu1 Cu1 3.0569(4) 2_557 ?
O1 C9 1.3571(18) . ?
O3 C1 1.416(2) . ?
O3 C2 1.422(2) . ?
O4 C15 1.267(2) . ?
N1 C7 1.487(2) . ?
N1 C3 1.4917(19) . ?
N1 C4 1.493(2) . ?
O2 C5 1.397(2) . ?
O2 C6 1.410(3) . ?
O5 C15 1.234(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.514(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.513(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.498(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.395(2) . ?
C8 C9 1.398(2) . ?
C9 C13 1.397(2) . ?
C10 C11 1.388(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(3) . ?
C11 C14 1.509(2) . ?
C12 C13 1.387(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.508(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O6 C17 1.352(3) . ?
O6 H61 0.891(9) . ?
C20 C19 1.383(3) . ?
C20 C21 1.384(4) . ?
C20 C23 1.505(4) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C17 1.381(3) . ?
C22 H22 0.9300 . ?
C17 C18 1.386(3) . ?
C18 C19 1.383(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O1 165.40(6) . 2_557 ?
O4 Cu1 O1 97.25(5) . . ?
O1 Cu1 O1 77.43(5) 2_557 . ?
O4 Cu1 N1 92.76(6) . 2_557 ?
O1 Cu1 N1 94.35(5) 2_557 2_557 ?
O1 Cu1 N1 167.99(5) . 2_557 ?
O4 Cu1 O3 92.89(5) . 2_557 ?
O1 Cu1 O3 101.13(5) 2_557 2_557 ?
O1 Cu1 O3 96.01(5) . 2_557 ?
N1 Cu1 O3 76.81(5) 2_557 2_557 ?
O4 Cu1 Cu1 134.15(4) . 2_557 ?
O1 Cu1 Cu1 39.09(3) 2_557 2_557 ?
O1 Cu1 Cu1 38.34(3) . 2_557 ?
N1 Cu1 Cu1 132.85(4) 2_557 2_557 ?
O3 Cu1 Cu1 100.97(3) 2_557 2_557 ?
C9 O1 Cu1 122.48(9) . 2_557 ?
C9 O1 Cu1 129.81(9) . . ?
Cu1 O1 Cu1 102.57(5) 2_557 . ?
C1 O3 C2 114.42(17) . . ?
C1 O3 Cu1 126.47(14) . 2_557 ?
C2 O3 Cu1 110.42(10) . 2_557 ?
C15 O4 Cu1 115.65(13) . . ?
C7 N1 C3 110.07(13) . . ?
C7 N1 C4 111.69(13) . . ?
C3 N1 C4 110.48(12) . . ?
C7 N1 Cu1 108.74(9) . 2_557 ?
C3 N1 Cu1 105.57(10) . 2_557 ?
C4 N1 Cu1 110.09(10) . 2_557 ?
C5 O2 C6 112.44(19) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C3 108.54(14) . . ?
O3 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
O3 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C2 112.37(13) . . ?
N1 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 C5 118.28(15) . . ?
N1 C4 H4A 107.7 . . ?
C5 C4 H4A 107.7 . . ?
N1 C4 H4B 107.7 . . ?
C5 C4 H4B 107.7 . . ?
H4A C4 H4B 107.1 . . ?
O2 C5 C4 109.80(15) . . ?
O2 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
O2 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 113.71(13) . . ?
N1 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C10 C8 C9 119.73(14) . . ?
C10 C8 C7 121.53(14) . . ?
C9 C8 C7 118.64(14) . . ?
O1 C9 C13 121.67(14) . . ?
O1 C9 C8 119.57(13) . . ?
C13 C9 C8 118.76(15) . . ?
C11 C10 C8 121.89(15) . . ?
C11 C10 H10 119.1 . . ?
C8 C10 H10 119.1 . . ?
C10 C11 C12 117.53(16) . . ?
C10 C11 C14 120.96(17) . . ?
C12 C11 C14 121.50(16) . . ?
C13 C12 C11 121.89(15) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C9 120.15(16) . . ?
C12 C13 H13 119.9 . . ?
C9 C13 H13 119.9 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 O4 123.07(19) . . ?
O5 C15 C16 121.2(2) . . ?
O4 C15 C16 115.7(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O6 H61 99(2) . . ?
C19 C20 C21 116.5(2) . . ?
C19 C20 C23 120.6(3) . . ?
C21 C20 C23 122.9(2) . . ?
C22 C21 C20 122.4(2) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C17 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
O6 C17 C22 119.0(2) . . ?
O6 C17 C18 122.9(2) . . ?
C22 C17 C18 118.1(2) . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O3 C2 C3 162.69(19) . . . . ?
Cu1 O3 C2 C3 12.75(17) 2_557 . . . ?
C7 N1 C3 C2 -59.02(19) . . . . ?
C4 N1 C3 C2 177.16(15) . . . . ?
Cu1 N1 C3 C2 58.17(17) 2_557 . . . ?
O3 C2 C3 N1 -46.2(2) . . . . ?
C7 N1 C4 C5 -55.23(19) . . . . ?
C3 N1 C4 C5 67.6(2) . . . . ?
Cu1 N1 C4 C5 -176.15(13) 2_557 . . . ?
C6 O2 C5 C4 177.2(2) . . . . ?
N1 C4 C5 O2 -73.4(2) . . . . ?
C3 N1 C7 C8 177.19(13) . . . . ?
C4 N1 C7 C8 -59.70(17) . . . . ?
Cu1 N1 C7 C8 61.99(15) 2_557 . . . ?
N1 C7 C8 C10 119.42(17) . . . . ?
N1 C7 C8 C9 -64.2(2) . . . . ?
Cu1 O1 C9 C13 -138.43(15) 2_557 . . . ?
Cu1 O1 C9 C13 11.6(2) . . . . ?
Cu1 O1 C9 C8 42.4(2) 2_557 . . . ?
Cu1 O1 C9 C8 -167.57(12) . . . . ?
C10 C8 C9 O1 -178.12(15) . . . . ?
C7 C8 C9 O1 5.4(2) . . . . ?
C10 C8 C9 C13 2.7(2) . . . . ?
C7 C8 C9 C13 -173.80(16) . . . . ?
C9 C8 C10 C11 -1.5(3) . . . . ?
C7 C8 C10 C11 174.86(16) . . . . ?
C8 C10 C11 C12 -0.3(3) . . . . ?
C8 C10 C11 C14 178.62(18) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C14 C11 C12 C13 -178.02(19) . . . . ?
C11 C12 C13 C9 0.3(3) . . . . ?
O1 C9 C13 C12 178.70(17) . . . . ?
C8 C9 C13 C12 -2.1(3) . . . . ?
Cu1 O4 C15 O5 -0.9(3) . . . . ?
Cu1 O4 C15 C16 177.06(19) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C23 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 C17 -0.6(4) . . . . ?
C21 C22 C17 O6 -178.9(2) . . . . ?
C21 C22 C17 C18 0.4(4) . . . . ?
O6 C17 C18 C19 179.1(2) . . . . ?
C22 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C21 C20 C19 C18 -0.2(4) . . . . ?
C23 C20 C19 C18 179.6(3) . . . . ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_rs11
_database_code_depnum_ccdc_archive 'CCDC 1412040'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Cu(L)Br]2 (complex 4)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 Br2 Cu2 N2 O6'
_chemical_formula_sum            'C28 H44 Br2 Cu2 N2 O6'
_chemical_formula_weight         791.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   15.8284(4)
_cell_length_b                   12.3430(3)
_cell_length_c                   16.6575(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3254.38(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      29.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    3.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5423
_exptl_absorpt_correction_T_max  0.8244
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10866
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         29.10
_reflns_number_total             3854
_reflns_number_gt                2560
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The crystallographic data for rs11 was collected in another institute 
 (i.e. National Chemical Laboratory) which was in 2012. The concerned 
 crystallographer had sent us only the raw CIF-file. Therefore we are unable 
 to provide the hkl data file.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0243P)²+2.5920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3854
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0782
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.07511(3) 0.24618(3) 0.58342(3) 0.04176(13) Uani 1 1 d . . .
Cu1 Cu 0.06802(3) 0.05759(4) 0.55099(3) 0.03074(14) Uani 1 1 d . . .
O3 O -0.06779(16) 0.0203(2) 0.31656(17) 0.0454(7) Uani 1 1 d . . .
O2 O -0.37474(18) -0.1136(3) 0.40444(19) 0.0585(9) Uani 1 1 d . . .
C7 C -0.1078(2) 0.1265(3) 0.6579(2) 0.0357(9) Uani 1 1 d . . .
H7 H -0.0579 0.1101 0.6846 0.043 Uiso 1 1 calc R . .
O1 O -0.05370(15) 0.0507(2) 0.53548(16) 0.0382(7) Uani 1 1 d . . .
C4 C -0.2483(3) 0.2021(3) 0.6609(2) 0.0372(10) Uani 1 1 d . . .
C2 C -0.1932(2) 0.1219(3) 0.5386(2) 0.0312(9) Uani 1 1 d . . .
C6 C -0.1726(2) 0.1776(3) 0.6980(2) 0.0373(10) Uani 1 1 d . . .
H6 H -0.1652 0.1961 0.7517 0.045 Uiso 1 1 calc R . .
N1 N -0.19110(18) -0.0186(2) 0.42972(17) 0.0280(7) Uani 1 1 d . . .
C3 C -0.2575(2) 0.1714(3) 0.5812(2) 0.0344(9) Uani 1 1 d . . .
H3 H -0.3087 0.1847 0.5555 0.041 Uiso 1 1 calc R . .
C12 C -0.2089(2) -0.0344(3) 0.3432(2) 0.0359(9) Uani 1 1 d . . .
H12A H -0.2673 -0.0154 0.3326 0.043 Uiso 1 1 calc R . .
H12B H -0.2015 -0.1104 0.3299 0.043 Uiso 1 1 calc R . .
C1 C -0.1172(2) 0.0995(3) 0.5774(2) 0.0323(9) Uani 1 1 d . . .
C9 C -0.2466(2) -0.0900(3) 0.4788(2) 0.0366(10) Uani 1 1 d . . .
H9A H -0.2287 -0.0837 0.5343 0.044 Uiso 1 1 calc R . .
H9B H -0.2363 -0.1642 0.4625 0.044 Uiso 1 1 calc R . .
C10 C -0.3412(2) -0.0711(3) 0.4762(3) 0.0453(11) Uani 1 1 d . . .
H10A H -0.3677 -0.1060 0.5219 0.054 Uiso 1 1 calc R . .
H10B H -0.3528 0.0059 0.4792 0.054 Uiso 1 1 calc R . .
C13 C -0.1523(2) 0.0327(3) 0.2902(2) 0.0387(10) Uani 1 1 d . . .
H13A H -0.1575 0.0091 0.2349 0.046 Uiso 1 1 calc R . .
H13B H -0.1687 0.1083 0.2932 0.046 Uiso 1 1 calc R . .
C8 C -0.2020(2) 0.0989(3) 0.4509(2) 0.0332(9) Uani 1 1 d . . .
H8A H -0.1603 0.1410 0.4218 0.040 Uiso 1 1 calc R . .
H8B H -0.2574 0.1225 0.4333 0.040 Uiso 1 1 calc R . .
C5 C -0.3188(3) 0.2628(4) 0.7024(3) 0.0535(12) Uani 1 1 d . . .
H5A H -0.3655 0.2712 0.6660 0.080 Uiso 1 1 calc R . .
H5B H -0.2989 0.3329 0.7186 0.080 Uiso 1 1 calc R . .
H5C H -0.3369 0.2229 0.7487 0.080 Uiso 1 1 calc R . .
C11 C -0.4633(3) -0.0979(5) 0.3994(3) 0.0805(18) Uani 1 1 d . . .
H11A H -0.4839 -0.1280 0.3500 0.121 Uiso 1 1 calc R . .
H11B H -0.4756 -0.0217 0.4009 0.121 Uiso 1 1 calc R . .
H11C H -0.4903 -0.1332 0.4439 0.121 Uiso 1 1 calc R . .
C14 C -0.0131(3) 0.1007(4) 0.2848(4) 0.087(2) Uani 1 1 d . . .
H14A H 0.0432 0.0890 0.3045 0.130 Uiso 1 1 calc R . .
H14B H -0.0323 0.1711 0.3011 0.130 Uiso 1 1 calc R . .
H14C H -0.0131 0.0964 0.2273 0.130 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3923(6) . ?
Cu1 O1 1.946(2) . ?
Cu1 O1 1.978(2) 5_556 ?
Cu1 N1 2.032(3) 5_556 ?
Cu1 O3 2.407(3) 5_556 ?
O3 C13 1.416(4) . ?
O3 C14 1.420(5) . ?
O3 Cu1 2.407(3) 5_556 ?
O2 C10 1.409(5) . ?
O2 C11 1.417(5) . ?
C7 C6 1.377(5) . ?
C7 C1 1.390(5) . ?
O1 C1 1.364(4) . ?
O1 Cu1 1.978(2) 5_556 ?
C4 C6 1.383(5) . ?
C4 C3 1.389(5) . ?
C4 C5 1.511(5) . ?
C2 C3 1.383(5) . ?
C2 C1 1.394(5) . ?
C2 C8 1.495(5) . ?
N1 C12 1.481(4) . ?
N1 C9 1.490(4) . ?
N1 C8 1.502(4) . ?
N1 Cu1 2.032(3) 5_556 ?
C12 C13 1.506(5) . ?
C9 C10 1.515(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 76.12(11) . 5_556 ?
O1 Cu1 N1 163.69(12) . 5_556 ?
O1 Cu1 N1 93.73(11) 5_556 5_556 ?
O1 Cu1 Br1 96.85(8) . . ?
O1 Cu1 Br1 145.81(8) 5_556 . ?
N1 Cu1 Br1 98.61(8) 5_556 . ?
O1 Cu1 O3 95.89(10) . 5_556 ?
O1 Cu1 O3 113.44(11) 5_556 5_556 ?
N1 Cu1 O3 76.23(10) 5_556 5_556 ?
Br1 Cu1 O3 100.47(7) . 5_556 ?
C13 O3 C14 112.7(3) . . ?
C13 O3 Cu1 109.0(2) . 5_556 ?
C14 O3 Cu1 128.5(3) . 5_556 ?
C10 O2 C11 111.8(4) . . ?
C6 C7 C1 120.0(4) . . ?
C1 O1 Cu1 129.9(2) . . ?
C1 O1 Cu1 125.9(2) . 5_556 ?
Cu1 O1 Cu1 103.88(11) . 5_556 ?
C6 C4 C3 117.3(4) . . ?
C6 C4 C5 123.0(4) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C8 121.1(3) . . ?
C1 C2 C8 119.7(3) . . ?
C7 C6 C4 121.9(4) . . ?
C12 N1 C9 110.1(3) . . ?
C12 N1 C8 109.5(3) . . ?
C9 N1 C8 112.0(3) . . ?
C12 N1 Cu1 107.7(2) . 5_556 ?
C9 N1 Cu1 109.8(2) . 5_556 ?
C8 N1 Cu1 107.5(2) . 5_556 ?
C2 C3 C4 122.2(4) . . ?
N1 C12 C13 112.6(3) . . ?
O1 C1 C7 121.4(3) . . ?
O1 C1 C2 119.1(3) . . ?
C7 C1 C2 119.4(3) . . ?
N1 C9 C10 118.4(3) . . ?
O2 C10 C9 109.9(3) . . ?
O3 C13 C12 108.7(3) . . ?
C2 C8 N1 113.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.880
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_dd502a
_database_code_depnum_ccdc_archive 'CCDC 1412041'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(L)Cl]2 (complex 5)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H44 Cl2 Cu2 N2 O6'
_chemical_formula_sum            'C28 H44 Cl2 Cu2 N2 O6'
_chemical_formula_weight         702.63

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   9.2173(6)
_cell_length_b                   15.4782(10)
_cell_length_c                   11.0439(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.457(2)
_cell_angle_gamma                90
_cell_volume                     1568.46(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.80

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.568
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_T_max  0.7764
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18252
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.272
_diffrn_reflns_theta_max         27.868
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3633
_reflns_number_gt                2648
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0749P)²+2.6033P] 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         3633
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.94875(5) 0.91262(2) -0.05504(4) 0.03404(17) Uani 1 1 d . . . . .
Cl1 Cl 0.92334(13) 0.86799(7) -0.24871(9) 0.0499(3) Uani 1 1 d . . . . .
O1 O 0.9156(3) 0.99243(16) 0.0777(3) 0.0404(6) Uani 1 1 d . . . . .
O3 O 1.1267(3) 0.81653(18) 0.0266(3) 0.0469(7) Uani 1 1 d . . . . .
N1 N 0.8263(3) 0.81664(17) 0.0127(3) 0.0328(6) Uani 1 1 d . . . . .
O2 O 0.6105(4) 0.66977(19) -0.1048(3) 0.0571(8) Uani 1 1 d . . . . .
C1 C 1.2476(5) 0.8402(4) 0.1095(5) 0.0630(13) Uani 1 1 d . . . . .
H1A H 1.214798 0.851427 0.187885 0.095 Uiso 1 1 calc R U . . .
H1B H 1.292397 0.891173 0.080510 0.095 Uiso 1 1 calc R U . . .
H1C H 1.317136 0.793848 0.115957 0.095 Uiso 1 1 calc R U . . .
C2 C 1.0595(4) 0.7372(2) 0.0545(4) 0.0389(8) Uani 1 1 d . . . . .
H2A H 1.058113 0.731766 0.141884 0.047 Uiso 1 1 calc R U . . .
H2B H 1.114821 0.689217 0.026070 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9060(5) 0.7348(2) -0.0059(4) 0.0404(9) Uani 1 1 d . . . . .
H3A H 0.908668 0.724838 -0.092397 0.048 Uiso 1 1 calc R U . . .
H3B H 0.854068 0.686993 0.026987 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6785(4) 0.8156(3) -0.0556(4) 0.0423(9) Uani 1 1 d . . . . .
H4A H 0.690865 0.815883 -0.141860 0.051 Uiso 1 1 calc R U . . .
H4B H 0.629419 0.868908 -0.037779 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5784(5) 0.7408(3) -0.0311(4) 0.0511(10) Uani 1 1 d . . . . .
H5A H 0.592711 0.724676 0.054088 0.061 Uiso 1 1 calc R U . . .
H5B H 0.477468 0.757992 -0.049536 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5397(7) 0.5927(3) -0.0726(6) 0.0723(16) Uani 1 1 d . . . . .
H6A H 0.580191 0.573848 0.006306 0.108 Uiso 1 1 calc R U . . .
H6B H 0.553685 0.548538 -0.131468 0.108 Uiso 1 1 calc R U . . .
H6C H 0.437343 0.603498 -0.070892 0.108 Uiso 1 1 calc R U . . .
C7 C 0.8164(4) 0.8306(2) 0.1453(3) 0.0374(8) Uani 1 1 d . . . . .
H7A H 0.914142 0.831872 0.186467 0.045 Uiso 1 1 calc R U . . .
H7B H 0.765652 0.781973 0.177284 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7390(4) 0.9125(2) 0.1736(3) 0.0343(8) Uani 1 1 d . . . . .
C9 C 0.7963(4) 0.9917(2) 0.1412(3) 0.0344(8) Uani 1 1 d . . . . .
C10 C 0.6134(5) 0.9110(2) 0.2366(4) 0.0417(9) Uani 1 1 d . . . . .
H10 H 0.575063 0.857978 0.257211 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5453(5) 0.9859(3) 0.2689(4) 0.0453(9) Uani 1 1 d . . . . .
C12 C 0.6054(5) 1.0638(3) 0.2375(4) 0.0426(9) Uani 1 1 d . . . . .
H12 H 0.562116 1.115095 0.259189 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7286(5) 1.0673(2) 0.1742(4) 0.0411(9) Uani 1 1 d . . . . .
H13 H 0.766168 1.120561 0.153907 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4099(5) 0.9846(3) 0.3360(5) 0.0603(13) Uani 1 1 d . . . . .
H14A H 0.424284 1.021122 0.406442 0.090 Uiso 1 1 calc R U . . .
H14B H 0.391072 0.926608 0.360891 0.090 Uiso 1 1 calc R U . . .
H14C H 0.328484 1.005370 0.283394 0.090 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.961(3) 3_775 ?
Cu1 O1 1.963(3) . ?
Cu1 N1 2.049(3) . ?
Cu1 Cl1 2.2386(11) . ?
Cu1 O3 2.331(3) . ?
O1 C9 1.359(5) . ?
O3 C1 1.421(6) . ?
O3 C2 1.422(5) . ?
N1 C3 1.489(4) . ?
N1 C7 1.491(5) . ?
N1 C4 1.494(5) . ?
O2 C5 1.416(5) . ?
O2 C6 1.422(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.506(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.520(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.503(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.395(5) . ?
C8 C10 1.406(6) . ?
C9 C13 1.391(5) . ?
C10 C11 1.382(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(6) . ?
C11 C14 1.511(6) . ?
C12 C13 1.390(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 76.71(12) 3_775 . ?
O1 Cu1 N1 165.86(12) 3_775 . ?
O1 Cu1 N1 93.06(11) . . ?
O1 Cu1 Cl1 96.85(9) 3_775 . ?
O1 Cu1 Cl1 153.91(9) . . ?
N1 Cu1 Cl1 96.54(9) . . ?
O1 Cu1 O3 95.38(11) 3_775 . ?
O1 Cu1 O3 105.45(12) . . ?
N1 Cu1 O3 77.76(11) . . ?
Cl1 Cu1 O3 100.29(8) . . ?
C9 O1 Cu1 129.0(2) . 3_775 ?
C9 O1 Cu1 124.8(2) . . ?
Cu1 O1 Cu1 103.29(12) 3_775 . ?
C1 O3 C2 114.4(3) . . ?
C1 O3 Cu1 124.4(3) . . ?
C2 O3 Cu1 109.2(2) . . ?
C3 N1 C7 109.6(3) . . ?
C3 N1 C4 111.1(3) . . ?
C7 N1 C4 111.0(3) . . ?
C3 N1 Cu1 105.7(2) . . ?
C7 N1 Cu1 109.9(2) . . ?
C4 N1 Cu1 109.3(2) . . ?
C5 O2 C6 112.5(4) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C3 109.6(3) . . ?
O3 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
O3 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C2 111.9(3) . . ?
N1 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 C5 117.3(3) . . ?
N1 C4 H4A 108.0 . . ?
C5 C4 H4A 108.0 . . ?
N1 C4 H4B 108.0 . . ?
C5 C4 H4B 108.0 . . ?
H4A C4 H4B 107.2 . . ?
O2 C5 C4 109.0(4) . . ?
O2 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 113.7(3) . . ?
N1 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C10 119.4(3) . . ?
C9 C8 C7 119.3(3) . . ?
C10 C8 C7 121.3(3) . . ?
O1 C9 C13 122.2(3) . . ?
O1 C9 C8 119.0(3) . . ?
C13 C9 C8 118.8(3) . . ?
C11 C10 C8 121.9(3) . . ?
C11 C10 H10 119.0 . . ?
C8 C10 H10 119.0 . . ?
C10 C11 C12 117.7(4) . . ?
C10 C11 C14 122.1(4) . . ?
C12 C11 C14 120.2(4) . . ?
C11 C12 C13 121.7(4) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C9 120.5(3) . . ?
C12 C13 H13 119.8 . . ?
C9 C13 H13 119.8 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O3 C2 C3 158.7(4) . . . . ?
Cu1 O3 C2 C3 14.0(4) . . . . ?
C7 N1 C3 C2 -61.2(4) . . . . ?
C4 N1 C3 C2 175.7(3) . . . . ?
Cu1 N1 C3 C2 57.2(3) . . . . ?
O3 C2 C3 N1 -46.7(4) . . . . ?
C3 N1 C4 C5 55.3(5) . . . . ?
C7 N1 C4 C5 -67.0(4) . . . . ?
Cu1 N1 C4 C5 171.6(3) . . . . ?
C6 O2 C5 C4 169.8(4) . . . . ?
N1 C4 C5 O2 -84.5(5) . . . . ?
C3 N1 C7 C8 179.3(3) . . . . ?
C4 N1 C7 C8 -57.6(4) . . . . ?
Cu1 N1 C7 C8 63.6(3) . . . . ?
N1 C7 C8 C9 -61.5(5) . . . . ?
N1 C7 C8 C10 121.2(4) . . . . ?
Cu1 O1 C9 C13 18.0(5) 3_775 . . . ?
Cu1 O1 C9 C13 -139.3(3) . . . . ?
Cu1 O1 C9 C8 -162.4(3) 3_775 . . . ?
Cu1 O1 C9 C8 40.3(5) . . . . ?
C10 C8 C9 O1 -178.4(4) . . . . ?
C7 C8 C9 O1 4.2(5) . . . . ?
C10 C8 C9 C13 1.2(6) . . . . ?
C7 C8 C9 C13 -176.2(4) . . . . ?
C9 C8 C10 C11 -0.7(6) . . . . ?
C7 C8 C10 C11 176.6(4) . . . . ?
C8 C10 C11 C12 -0.3(6) . . . . ?
C8 C10 C11 C14 179.7(4) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
C14 C11 C12 C13 -179.1(4) . . . . ?
C11 C12 C13 C9 -0.4(7) . . . . ?
O1 C9 C13 C12 179.0(4) . . . . ?
C8 C9 C13 C12 -0.6(6) . . . . ?

_refine_diff_density_max         1.123
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_dd463a
_database_code_depnum_ccdc_archive 'CCDC 1412037'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '(Cu4-Complex 1)'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C50 H86 Cu4 N4 O19), (C H4 O)'
_chemical_formula_sum            'C101 H176 Cu8 N8 O39'
_chemical_formula_weight         2634.91

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'
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                   12.5480(16)
_cell_length_b                   12.7661(16)
_cell_length_c                   22.424(3)
_cell_angle_alpha                92.579(6)
_cell_angle_beta                 93.385(6)
_cell_angle_gamma                117.938(5)
_cell_volume                     3157.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      23.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1382
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.398
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   'SADABS v.2.10 (Bruker, 2003)'
_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  'Bruker SMART APEX CCD DIFFRAKTOMETER'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39915
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.913
_diffrn_reflns_theta_max         30.014
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             17399
_reflns_number_gt                9346
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART (Bruker, 2000)'
_computing_cell_refinement       'Bruker SMART (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2000)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1780P)²+11.1892P] 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         17399
_refine_ls_number_parameters     736
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.1117
_refine_ls_wR_factor_ref         0.3432
_refine_ls_wR_factor_gt          0.2889
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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 0.81945(8) 0.29941(7) 0.81797(4) 0.0373(2) Uani 1 1 d . . . . .
Cu2 Cu 0.96269(8) 0.53758(7) 0.76778(4) 0.0378(2) Uani 1 1 d . . . . .
Cu3 Cu 0.86644(8) 0.29702(8) 0.68044(4) 0.0377(2) Uani 1 1 d . . . . .
Cu4 Cu 1.08071(8) 0.36496(8) 0.76866(4) 0.0376(2) Uani 1 1 d . . . . .
O1 O 0.8534(5) 0.4666(4) 0.8308(3) 0.0497(14) Uani 1 1 d . . . . .
O2 O 1.0181(5) 0.2829(5) 0.6874(2) 0.0478(13) Uani 1 1 d . . . . .
O3 O 0.4212(7) 0.1017(8) 0.7701(4) 0.084(2) Uani 1 1 d . . . . .
O4 O 0.6428(7) 0.0622(6) 0.9670(4) 0.080(2) Uani 1 1 d . . . . .
O5 O 1.0145(8) 0.8907(6) 0.7035(3) 0.087(3) Uani 1 1 d . . . . .
O6 O 1.2778(8) 0.8161(7) 0.8773(4) 0.085(2) Uani 1 1 d . . . . .
O7 O 0.6105(7) 0.0073(7) 0.5529(4) 0.082(2) Uani 1 1 d . . . . .
O8 O 0.8383(8) 0.4798(8) 0.5288(4) 0.094(3) Uani 1 1 d . . . . .
O9 O 1.1230(8) 0.1321(9) 0.8813(4) 0.095(3) Uani 1 1 d . . . . .
O10 O 1.4797(6) 0.5132(7) 0.7927(4) 0.083(2) Uani 1 1 d . . . . .
O11 O 0.9327(4) 0.3732(4) 0.7588(2) 0.0356(10) Uani 1 1 d . . . . .
N1 N 0.6660(6) 0.2428(5) 0.8660(3) 0.0440(15) Uani 1 1 d . . . . .
N2 N 1.0122(6) 0.7117(5) 0.8047(3) 0.0435(15) Uani 1 1 d . . . . .
N3 N 0.8451(6) 0.2574(6) 0.5888(3) 0.0464(15) Uani 1 1 d . . . . .
N4 N 1.2051(6) 0.3029(6) 0.7728(3) 0.0442(15) Uani 1 1 d . . . . .
C1 C 0.8054(8) 0.5155(7) 0.8660(3) 0.0454(18) Uani 1 1 d . . . . .
C2 C 0.8722(8) 0.6353(7) 0.8870(4) 0.0481(19) Uani 1 1 d . . . . .
C3 C 0.8225(11) 0.6853(8) 0.9248(4) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.881(10) 0.779(10) 0.938(5) 0.077 Uiso 1 1 d . U . . .
C4 C 0.7047(11) 0.6207(9) 0.9412(4) 0.070(3) Uani 1 1 d . . . . .
C5 C 0.6386(10) 0.5004(9) 0.9195(4) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.564(10) 0.467(10) 0.936(5) 0.068 Uiso 1 1 d . U . . .
C6 C 0.6872(8) 0.4480(7) 0.8818(4) 0.0479(18) Uani 1 1 d . . . . .
C7 C 0.6112(8) 0.3229(7) 0.8559(4) 0.0487(19) Uani 1 1 d . . . . .
H7A H 0.534075 0.290239 0.873157 0.058 Uiso 1 1 calc R U . . .
H7B H 0.595209 0.323439 0.813114 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5717(8) 0.1185(7) 0.8467(4) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.502822 0.099457 0.869788 0.069 Uiso 1 1 calc R U . . .
H8B H 0.604122 0.065247 0.856699 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5269(9) 0.0938(9) 0.7806(5) 0.065(3) Uani 1 1 d . . . . .
H9A H 0.588833 0.150473 0.757863 0.078 Uiso 1 1 calc R U . . .
H9B H 0.512426 0.014672 0.766851 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3687(12) 0.0578(14) 0.7110(6) 0.098(4) Uani 1 1 d . . . . .
H10A H 0.426087 0.100965 0.683193 0.148 Uiso 1 1 calc R U . . .
H10B H 0.297864 0.067760 0.704159 0.148 Uiso 1 1 calc R U . . .
H10C H 0.346517 -0.025096 0.705317 0.148 Uiso 1 1 calc R U . . .
C11 C 0.7005(8) 0.2521(7) 0.9317(4) 0.0481(18) Uani 1 1 d . . . . .
H11A H 0.630566 0.239456 0.952786 0.058 Uiso 1 1 calc R U . . .
H11B H 0.763328 0.332769 0.943426 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7450(9) 0.1674(8) 0.9529(5) 0.063(2) Uani 1 1 d . . . . .
H12A H 0.785131 0.148613 0.921636 0.075 Uiso 1 1 calc R U . . .
H12B H 0.802412 0.203363 0.988022 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6811(15) -0.0114(11) 0.9955(7) 0.107(5) Uani 1 1 d . . . . .
H13A H 0.720584 -0.038508 0.968048 0.160 Uiso 1 1 calc R U . . .
H13B H 0.612224 -0.078683 1.008254 0.160 Uiso 1 1 calc R U . . .
H13C H 0.736690 0.032461 1.029733 0.160 Uiso 1 1 calc R U . . .
C14 C 0.9993(8) 0.7056(7) 0.8705(4) 0.0495(19) Uani 1 1 d . . . . .
H14A H 1.047558 0.671086 0.887228 0.059 Uiso 1 1 calc R U . . .
H14B H 1.032534 0.786092 0.888989 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9285(9) 0.7542(8) 0.7789(4) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.947272 0.829312 0.800361 0.065 Uiso 1 1 calc R U . . .
H15B H 0.846371 0.697491 0.785801 0.065 Uiso 1 1 calc R U . . .
C16 C 0.9330(9) 0.7716(8) 0.7119(4) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.958818 0.719039 0.692413 0.067 Uiso 1 1 calc R U . . .
H16B H 0.852838 0.751765 0.694061 0.067 Uiso 1 1 calc R U . . .
C17 C 1.0179(16) 0.9120(11) 0.6429(6) 0.118(6) Uani 1 1 d . . . . .
H17A H 1.042986 0.861450 0.621784 0.177 Uiso 1 1 calc R U . . .
H17B H 1.074260 0.993773 0.638902 0.177 Uiso 1 1 calc R U . . .
H17C H 0.938710 0.895536 0.626406 0.177 Uiso 1 1 calc R U . . .
C18 C 1.1387(7) 0.7967(7) 0.7949(4) 0.0511(19) Uani 1 1 d . . . . .
H18A H 1.157299 0.874179 0.813507 0.061 Uiso 1 1 calc R U . . .
H18B H 1.144188 0.803845 0.752218 0.061 Uiso 1 1 calc R U . . .
C19 C 1.2331(10) 0.7651(9) 0.8187(5) 0.070(3) Uani 1 1 d . . . . .
H19A H 1.198252 0.679299 0.818226 0.084 Uiso 1 1 calc R U . . .
H19B H 1.299107 0.793117 0.793104 0.084 Uiso 1 1 calc R U . . .
C20 C 1.3781(12) 0.8011(13) 0.8969(6) 0.092(4) Uani 1 1 d . . . . .
H20A H 1.351337 0.719106 0.903636 0.137 Uiso 1 1 calc R U . . .
H20B H 1.416615 0.849721 0.933619 0.137 Uiso 1 1 calc R U . . .
H20C H 1.434757 0.824230 0.866964 0.137 Uiso 1 1 calc R U . . .
C50 C 0.6499(15) 0.6763(12) 0.9830(7) 0.104(5) Uani 1 1 d . . . . .
H50A H 0.646530 0.646245 1.021755 0.156 Uiso 1 1 calc R U . . .
H50B H 0.569574 0.656424 0.966834 0.156 Uiso 1 1 calc R U . . .
H50C H 0.699203 0.761193 0.986872 0.156 Uiso 1 1 calc R U . . .
C21 C 1.0702(7) 0.2475(7) 0.6465(3) 0.0411(16) Uani 1 1 d . . . . .
C22 C 1.1889(7) 0.2655(6) 0.6586(3) 0.0415(16) Uani 1 1 d . . . . .
C23 C 1.2406(8) 0.2302(7) 0.6146(4) 0.0479(18) Uani 1 1 d . . . . .
H23 H 1.319344 0.242647 0.622883 0.057 Uiso 1 1 calc R U . . .
C24 C 1.1813(8) 0.1772(7) 0.5587(4) 0.0498(19) Uani 1 1 d . . . . .
C25 C 1.0679(9) 0.1597(7) 0.5489(4) 0.052(2) Uani 1 1 d . . . . .
H25 H 1.026531 0.124860 0.511601 0.062 Uiso 1 1 calc R U . . .
C26 C 1.0065(7) 0.1907(6) 0.5914(3) 0.0414(16) Uani 1 1 d . . . . .
C27 C 0.8770(8) 0.1602(7) 0.5776(4) 0.0477(19) Uani 1 1 d . . . . .
H27A H 0.828206 0.095338 0.601179 0.057 Uiso 1 1 calc R U . . .
H27B H 0.853959 0.130840 0.535747 0.057 Uiso 1 1 calc R U . . .
C28 C 0.7231(8) 0.2214(9) 0.5601(4) 0.057(2) Uani 1 1 d . . . . .
H28A H 0.723685 0.206672 0.517308 0.068 Uiso 1 1 calc R U . . .
H28B H 0.705895 0.287521 0.565879 0.068 Uiso 1 1 calc R U . . .
C29 C 0.6221(9) 0.1136(9) 0.5820(5) 0.065(3) Uani 1 1 d . . . . .
H29A H 0.637464 0.113450 0.624882 0.078 Uiso 1 1 calc R U . . .
H29B H 0.546778 0.116847 0.574698 0.078 Uiso 1 1 calc R U . . .
C30 C 0.5253(13) -0.0955(12) 0.5780(7) 0.109(5) Uani 1 1 d . . . . .
H30A H 0.554350 -0.096267 0.618481 0.164 Uiso 1 1 calc R U . . .
H30B H 0.514625 -0.165260 0.554753 0.164 Uiso 1 1 calc R U . . .
H30C H 0.449216 -0.094588 0.577840 0.164 Uiso 1 1 calc R U . . .
C31 C 0.9328(8) 0.3652(8) 0.5608(4) 0.052(2) Uani 1 1 d . . . . .
H31A H 1.014251 0.383241 0.575588 0.062 Uiso 1 1 calc R U . . .
H31B H 0.924382 0.345934 0.517819 0.062 Uiso 1 1 calc R U . . .
C32 C 0.9193(11) 0.4747(9) 0.5716(5) 0.066(3) Uani 1 1 d . . . . .
H32A H 0.891255 0.475496 0.610977 0.079 Uiso 1 1 calc R U . . .
H32B H 0.997571 0.544426 0.571182 0.079 Uiso 1 1 calc R U . . .
C33 C 0.8178(19) 0.5774(17) 0.5389(9) 0.141(8) Uani 1 1 d . . . . .
H33A H 0.764071 0.562494 0.569966 0.212 Uiso 1 1 calc R U . . .
H33B H 0.781810 0.589669 0.502727 0.212 Uiso 1 1 calc R U . . .
H33C H 0.893313 0.647096 0.551051 0.212 Uiso 1 1 calc R U . . .
C34 C 1.2663(7) 0.3284(7) 0.7161(4) 0.0462(18) Uani 1 1 d . . . . .
H34A H 1.331789 0.308236 0.719924 0.055 Uiso 1 1 calc R U . . .
H34B H 1.302527 0.413406 0.712497 0.055 Uiso 1 1 calc R U . . .
C35 C 1.2990(9) 0.3577(8) 0.8244(4) 0.057(2) Uani 1 1 d . . . . .
H35A H 1.350072 0.319579 0.824532 0.068 Uiso 1 1 calc R U . . .
H35B H 1.258828 0.341165 0.861140 0.068 Uiso 1 1 calc R U . . .
C36 C 1.3791(9) 0.4909(9) 0.8251(4) 0.063(2) Uani 1 1 d . . . . .
H36A H 1.333717 0.527203 0.806965 0.076 Uiso 1 1 calc R U . . .
H36B H 1.406550 0.525336 0.866059 0.076 Uiso 1 1 calc R U . . .
C37 C 1.5561(13) 0.6365(13) 0.7911(7) 0.115(5) Uani 1 1 d . . . . .
H37A H 1.519267 0.668052 0.763493 0.173 Uiso 1 1 calc R U . . .
H37B H 1.632773 0.649672 0.778252 0.173 Uiso 1 1 calc R U . . .
H37C H 1.568274 0.675618 0.830351 0.173 Uiso 1 1 calc R U . . .
C38 C 1.1419(9) 0.1725(8) 0.7775(4) 0.057(2) Uani 1 1 d . . . . .
H38A H 1.202453 0.145854 0.782359 0.069 Uiso 1 1 calc R U . . .
H38B H 1.093523 0.134476 0.739888 0.069 Uiso 1 1 calc R U . . .
C39 C 1.0615(10) 0.1303(9) 0.8271(5) 0.064(2) Uani 1 1 d . . . . .
H39A H 1.023079 0.180173 0.832632 0.077 Uiso 1 1 calc R U . . .
H39B H 0.998164 0.049697 0.815841 0.077 Uiso 1 1 calc R U . . .
C40 C 1.0435(17) 0.0871(15) 0.9270(7) 0.121(6) Uani 1 1 d . . . . .
H40A H 1.029154 0.148988 0.944389 0.181 Uiso 1 1 calc R U . . .
H40B H 1.079417 0.059883 0.957425 0.181 Uiso 1 1 calc R U . . .
H40C H 0.968041 0.022069 0.910131 0.181 Uiso 1 1 calc R U . . .
C51 C 1.2449(11) 0.1433(11) 0.5121(5) 0.082(3) Uani 1 1 d . . . . .
H51A H 1.254407 0.076641 0.524077 0.122 Uiso 1 1 calc R U . . .
H51B H 1.323182 0.209475 0.508613 0.122 Uiso 1 1 calc R U . . .
H51C H 1.197556 0.122247 0.474093 0.122 Uiso 1 1 calc R U . . .
O12 O 0.7945(5) 0.1371(5) 0.8033(3) 0.0491(13) Uani 1 1 d . . . . .
O13 O 0.7639(6) 0.1066(5) 0.7036(3) 0.0602(17) Uani 1 1 d . . . . .
C41 C 0.7686(8) 0.0741(7) 0.7536(4) 0.052(2) Uani 1 1 d . . . . .
C42 C 0.7382(13) -0.0557(9) 0.7594(6) 0.088(4) Uani 1 1 d . . . . .
H42A H 0.651830 -0.104851 0.755014 0.132 Uiso 1 1 calc R U . . .
H42B H 0.769988 -0.063094 0.798043 0.132 Uiso 1 1 calc R U . . .
H42C H 0.773523 -0.080758 0.728687 0.132 Uiso 1 1 calc R U . . .
O14 O 0.7222(5) 0.3159(5) 0.6824(3) 0.0519(14) Uani 1 1 d . . . . .
O15 O 0.7988(6) 0.5108(5) 0.7070(3) 0.0596(16) Uani 1 1 d . . . . .
C43 C 0.7131(8) 0.4116(7) 0.6916(4) 0.0482(18) Uani 1 1 d . . . . .
C44 C 0.5911(10) 0.3988(11) 0.6817(7) 0.087(4) Uani 1 1 d . . . . .
H44A H 0.594072 0.474561 0.689961 0.131 Uiso 1 1 calc R U . . .
H44B H 0.539097 0.343218 0.707850 0.131 Uiso 1 1 calc R U . . .
H44C H 0.560158 0.370050 0.640780 0.131 Uiso 1 1 calc R U . . .
O16 O 1.0677(6) 0.5966(5) 0.7033(3) 0.0516(14) Uani 1 1 d . . . . .
O17 O 1.2029(6) 0.5348(6) 0.7253(3) 0.0616(16) Uani 1 1 d . . . . .
C45 C 1.1641(8) 0.5897(7) 0.6950(4) 0.053(2) Uani 1 1 d . . . . .
C46 C 1.2350(11) 0.6605(12) 0.6467(6) 0.088(4) Uani 1 1 d . . . . .
H46A H 1.307886 0.727673 0.664428 0.132 Uiso 1 1 calc R U . . .
H46B H 1.187293 0.687698 0.623643 0.132 Uiso 1 1 calc R U . . .
H46C H 1.255340 0.611502 0.621073 0.132 Uiso 1 1 calc R U . . .
O18 O 1.1274(5) 0.4467(5) 0.8490(2) 0.0502(14) Uani 1 1 d . . . . .
O19 O 0.9635(6) 0.3344(6) 0.8943(3) 0.0637(17) Uani 1 1 d . . . . .
C47 C 1.0659(7) 0.4151(7) 0.8940(3) 0.0451(18) Uani 1 1 d . . . . .
C48 C 1.1299(11) 0.4912(10) 0.9520(4) 0.076(3) Uani 1 1 d . . . . .
H48A H 1.071171 0.481142 0.979860 0.114 Uiso 1 1 calc R U . . .
H48B H 1.172464 0.573329 0.943851 0.114 Uiso 1 1 calc R U . . .
H48C H 1.186357 0.467290 0.968943 0.114 Uiso 1 1 calc R U . . .
C60 C 0.475(4) 0.566(3) 0.5688(18) 0.131(13) Uani 0.5 1 d . . P A 1
H60A H 0.542403 0.604830 0.598800 0.197 Uiso 0.5 1 calc R U P A 1
H60B H 0.404479 0.512728 0.587264 0.197 Uiso 0.5 1 calc R U P A 1
H60C H 0.460195 0.623966 0.549799 0.197 Uiso 0.5 1 calc R U P A 1
O60 O 0.502(5) 0.501(5) 0.5261(14) 0.182(15) Uani 0.5 1 d D . P A 1
H60 H 0.50(6) 0.49(7) 0.488(7) 0.273 Uiso 0.5 1 d D U P B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O11 1.936(5) . ?
Cu1 O12 1.954(5) . ?
Cu1 O1 1.975(5) . ?
Cu1 N1 2.097(7) . ?
Cu1 O19 2.282(7) . ?
Cu1 Cu2 3.0279(12) . ?
Cu2 O11 1.949(5) . ?
Cu2 O16 1.945(6) . ?
Cu2 O1 1.969(5) . ?
Cu2 N2 2.119(6) . ?
Cu2 O15 2.273(7) . ?
Cu3 O11 1.908(5) . ?
Cu3 O14 1.938(6) . ?
Cu3 O2 1.991(6) . ?
Cu3 N3 2.065(7) . ?
Cu3 O13 2.258(6) . ?
Cu3 Cu4 2.9879(13) . ?
Cu4 O11 1.910(5) . ?
Cu4 O18 1.952(5) . ?
Cu4 O2 1.981(5) . ?
Cu4 N4 2.055(7) . ?
Cu4 O17 2.291(6) . ?
O1 C1 1.319(9) . ?
O2 C21 1.336(9) . ?
O3 C9 1.383(13) . ?
O3 C10 1.411(14) . ?
O4 C13 1.402(14) . ?
O4 C12 1.421(11) . ?
O5 C17 1.397(15) . ?
O5 C16 1.410(11) . ?
O6 C19 1.398(12) . ?
O6 C20 1.408(15) . ?
O7 C30 1.415(16) . ?
O7 C29 1.419(12) . ?
O8 C32 1.382(13) . ?
O8 C33 1.398(16) . ?
O9 C39 1.393(13) . ?
O9 C40 1.419(17) . ?
O10 C36 1.411(13) . ?
O10 C37 1.411(16) . ?
N1 C11 1.495(10) . ?
N1 C8 1.491(10) . ?
N1 C7 1.494(11) . ?
N2 C18 1.480(10) . ?
N2 C15 1.491(11) . ?
N2 C14 1.496(10) . ?
N3 C28 1.472(11) . ?
N3 C27 1.487(10) . ?
N3 C31 1.498(11) . ?
N4 C38 1.483(11) . ?
N4 C34 1.492(11) . ?
N4 C35 1.487(10) . ?
C1 C6 1.399(12) . ?
C1 C2 1.397(11) . ?
C2 C3 1.379(12) . ?
C2 C14 1.498(12) . ?
C3 C4 1.397(16) . ?
C3 H3 1.08(12) . ?
C4 C5 1.405(15) . ?
C4 C50 1.526(13) . ?
C5 C6 1.389(12) . ?
C5 H5 0.94(11) . ?
C6 C7 1.489(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.519(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.514(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.527(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.498(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C21 C22 1.404(11) . ?
C21 C26 1.397(11) . ?
C22 C23 1.381(11) . ?
C22 C34 1.509(11) . ?
C23 C24 1.388(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.336(13) . ?
C24 C51 1.516(13) . ?
C25 C26 1.412(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.492(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.497(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.496(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.516(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.492(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O12 C41 1.275(10) . ?
O13 C41 1.222(11) . ?
C41 C42 1.530(13) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O14 C43 1.288(10) . ?
O15 C43 1.233(10) . ?
C43 C44 1.462(14) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O16 C45 1.277(11) . ?
O17 C45 1.230(11) . ?
C45 C46 1.493(13) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O18 C47 1.271(10) . ?
O19 C47 1.214(10) . ?
C47 C48 1.521(12) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cu1 O12 98.4(2) . . ?
O11 Cu1 O1 78.7(2) . . ?
O12 Cu1 O1 176.8(2) . . ?
O11 Cu1 N1 161.2(2) . . ?
O12 Cu1 N1 92.2(2) . . ?
O1 Cu1 N1 91.0(2) . . ?
O11 Cu1 O19 95.5(2) . . ?
O12 Cu1 O19 90.0(2) . . ?
O1 Cu1 O19 89.1(3) . . ?
N1 Cu1 O19 100.0(2) . . ?
O11 Cu1 Cu2 38.93(14) . . ?
O12 Cu1 Cu2 137.31(17) . . ?
O1 Cu1 Cu2 39.78(15) . . ?
N1 Cu1 Cu2 128.39(18) . . ?
O19 Cu1 Cu2 94.52(16) . . ?
O11 Cu2 O16 97.7(2) . . ?
O11 Cu2 O1 78.5(2) . . ?
O16 Cu2 O1 176.1(2) . . ?
O11 Cu2 N2 162.5(2) . . ?
O16 Cu2 N2 92.6(2) . . ?
O1 Cu2 N2 91.3(2) . . ?
O11 Cu2 O15 96.5(2) . . ?
O16 Cu2 O15 91.4(3) . . ?
O1 Cu2 O15 88.2(3) . . ?
N2 Cu2 O15 97.5(2) . . ?
O11 Cu2 Cu1 38.63(14) . . ?
O16 Cu2 Cu1 136.20(17) . . ?
O1 Cu2 Cu1 39.92(15) . . ?
N2 Cu2 Cu1 130.19(17) . . ?
O15 Cu2 Cu1 91.60(16) . . ?
O11 Cu3 O14 94.6(2) . . ?
O11 Cu3 O2 79.6(2) . . ?
O14 Cu3 O2 174.1(2) . . ?
O11 Cu3 N3 162.0(2) . . ?
O14 Cu3 N3 94.6(3) . . ?
O2 Cu3 N3 91.3(2) . . ?
O11 Cu3 O13 99.5(2) . . ?
O14 Cu3 O13 91.2(3) . . ?
O2 Cu3 O13 88.7(3) . . ?
N3 Cu3 O13 95.7(2) . . ?
O11 Cu3 Cu4 38.53(15) . . ?
O14 Cu3 Cu4 133.14(17) . . ?
O2 Cu3 Cu4 41.08(15) . . ?
N3 Cu3 Cu4 130.4(2) . . ?
O13 Cu3 Cu4 95.89(18) . . ?
O11 Cu4 O18 94.5(2) . . ?
O11 Cu4 O2 79.8(2) . . ?
O18 Cu4 O2 174.3(2) . . ?
O11 Cu4 N4 162.8(2) . . ?
O18 Cu4 N4 95.7(3) . . ?
O2 Cu4 N4 89.7(2) . . ?
O11 Cu4 O17 98.6(2) . . ?
O18 Cu4 O17 92.5(3) . . ?
O2 Cu4 O17 88.8(3) . . ?
N4 Cu4 O17 94.8(3) . . ?
O11 Cu4 Cu3 38.48(14) . . ?
O18 Cu4 Cu3 132.97(18) . . ?
O2 Cu4 Cu3 41.35(16) . . ?
N4 Cu4 Cu3 129.76(18) . . ?
O17 Cu4 Cu3 94.57(18) . . ?
C1 O1 Cu2 128.9(5) . . ?
C1 O1 Cu1 130.3(5) . . ?
Cu2 O1 Cu1 100.3(2) . . ?
C21 O2 Cu4 130.9(5) . . ?
C21 O2 Cu3 130.7(5) . . ?
Cu4 O2 Cu3 97.6(2) . . ?
C9 O3 C10 111.0(10) . . ?
C13 O4 C12 109.8(9) . . ?
C17 O5 C16 111.8(9) . . ?
C19 O6 C20 111.3(9) . . ?
C30 O7 C29 112.2(10) . . ?
C32 O8 C33 113.8(13) . . ?
C39 O9 C40 111.8(10) . . ?
C36 O10 C37 111.3(10) . . ?
Cu3 O11 Cu4 103.0(2) . . ?
Cu3 O11 Cu1 111.4(2) . . ?
Cu4 O11 Cu1 115.8(2) . . ?
Cu3 O11 Cu2 113.7(2) . . ?
Cu4 O11 Cu2 111.0(2) . . ?
Cu1 O11 Cu2 102.4(2) . . ?
C11 N1 C8 109.1(6) . . ?
C11 N1 C7 107.7(6) . . ?
C8 N1 C7 107.9(7) . . ?
C11 N1 Cu1 110.7(5) . . ?
C8 N1 Cu1 112.9(5) . . ?
C7 N1 Cu1 108.5(5) . . ?
C18 N2 C15 109.8(6) . . ?
C18 N2 C14 109.4(7) . . ?
C15 N2 C14 107.6(7) . . ?
C18 N2 Cu2 111.7(5) . . ?
C15 N2 Cu2 110.8(5) . . ?
C14 N2 Cu2 107.4(4) . . ?
C28 N3 C27 109.6(7) . . ?
C28 N3 C31 107.9(7) . . ?
C27 N3 C31 108.8(7) . . ?
C28 N3 Cu3 115.2(5) . . ?
C27 N3 Cu3 107.0(5) . . ?
C31 N3 Cu3 108.3(5) . . ?
C38 N4 C34 109.2(6) . . ?
C38 N4 C35 107.7(7) . . ?
C34 N4 C35 108.7(7) . . ?
C38 N4 Cu4 109.5(6) . . ?
C34 N4 Cu4 107.7(5) . . ?
C35 N4 Cu4 114.0(5) . . ?
O1 C1 C6 120.2(7) . . ?
O1 C1 C2 119.9(7) . . ?
C6 C1 C2 119.9(7) . . ?
C3 C2 C1 119.6(8) . . ?
C3 C2 C14 121.1(8) . . ?
C1 C2 C14 119.2(7) . . ?
C2 C3 C4 121.9(9) . . ?
C2 C3 H3 113(6) . . ?
C4 C3 H3 125(6) . . ?
C5 C4 C3 117.7(9) . . ?
C5 C4 C50 120.5(11) . . ?
C3 C4 C50 121.8(10) . . ?
C6 C5 C4 121.3(9) . . ?
C6 C5 H5 130(7) . . ?
C4 C5 H5 109(7) . . ?
C1 C6 C5 119.4(8) . . ?
C1 C6 C7 120.7(7) . . ?
C5 C6 C7 119.8(8) . . ?
N1 C7 C6 114.7(7) . . ?
N1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C9 115.8(7) . . ?
N1 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
O3 C9 C8 111.6(9) . . ?
O3 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
O3 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 116.5(7) . . ?
N1 C11 H11A 108.2 . . ?
C12 C11 H11A 108.2 . . ?
N1 C11 H11B 108.2 . . ?
C12 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
O4 C12 C11 107.7(8) . . ?
O4 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
O4 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C14 N2 115.2(7) . . ?
C2 C14 H14A 108.5 . . ?
N2 C14 H14A 108.5 . . ?
C2 C14 H14B 108.5 . . ?
N2 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N2 C15 C16 115.4(7) . . ?
N2 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
N2 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
O5 C16 C15 109.8(8) . . ?
O5 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
O5 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 115.6(7) . . ?
N2 C18 H18A 108.4 . . ?
C19 C18 H18A 108.4 . . ?
N2 C18 H18B 108.4 . . ?
C19 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
O6 C19 C18 110.9(9) . . ?
O6 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C50 H50A 109.5 . . ?
C4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C21 C22 120.5(7) . . ?
O2 C21 C26 120.3(7) . . ?
C22 C21 C26 119.2(7) . . ?
C23 C22 C21 118.6(7) . . ?
C23 C22 C34 117.9(7) . . ?
C21 C22 C34 123.3(7) . . ?
C22 C23 C24 123.5(8) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C25 C24 C23 116.3(7) . . ?
C25 C24 C51 123.2(9) . . ?
C23 C24 C51 120.5(9) . . ?
C24 C25 C26 124.3(8) . . ?
C24 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C21 C26 C25 117.8(7) . . ?
C21 C26 C27 121.8(7) . . ?
C25 C26 C27 120.3(7) . . ?
C26 C27 N3 116.8(7) . . ?
C26 C27 H27A 108.1 . . ?
N3 C27 H27A 108.1 . . ?
C26 C27 H27B 108.1 . . ?
N3 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
N3 C28 C29 115.9(8) . . ?
N3 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 . . ?
N3 C28 H28B 108.3 . . ?
C29 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
O7 C29 C28 111.5(9) . . ?
O7 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
O7 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
O7 C30 H30A 109.5 . . ?
O7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 115.8(7) . . ?
C32 C31 H31A 108.3 . . ?
N3 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
N3 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
O8 C32 C31 111.7(9) . . ?
O8 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
O8 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
O8 C33 H33A 109.5 . . ?
O8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C22 117.1(6) . . ?
N4 C34 H34A 108.0 . . ?
C22 C34 H34A 108.0 . . ?
N4 C34 H34B 108.0 . . ?
C22 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
N4 C35 C36 115.4(7) . . ?
N4 C35 H35A 108.4 . . ?
C36 C35 H35A 108.4 . . ?
N4 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
O10 C36 C35 109.1(8) . . ?
O10 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
O10 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O10 C37 H37A 109.5 . . ?
O10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 116.1(8) . . ?
N4 C38 H38A 108.3 . . ?
C39 C38 H38A 108.3 . . ?
N4 C38 H38B 108.3 . . ?
C39 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
O9 C39 C38 113.2(9) . . ?
O9 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
O9 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.8 . . ?
O9 C40 H40A 109.5 . . ?
O9 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O9 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C51 H51A 109.5 . . ?
C24 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C24 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 O12 Cu1 128.7(6) . . ?
C41 O13 Cu3 124.1(5) . . ?
O13 C41 O12 126.7(7) . . ?
O13 C41 C42 118.5(8) . . ?
O12 C41 C42 114.7(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O14 Cu3 129.2(5) . . ?
C43 O15 Cu2 122.7(6) . . ?
O15 C43 O14 124.7(8) . . ?
O15 C43 C44 119.2(9) . . ?
O14 C43 C44 116.0(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 O16 Cu2 128.3(6) . . ?
C45 O17 Cu4 123.4(6) . . ?
O17 C45 O16 124.8(8) . . ?
O17 C45 C46 119.9(9) . . ?
O16 C45 C46 115.2(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 O18 Cu4 126.2(5) . . ?
C47 O19 Cu1 120.9(5) . . ?
O19 C47 O18 126.7(7) . . ?
O19 C47 C48 119.0(8) . . ?
O18 C47 C48 114.3(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O1 C1 C6 143.1(7) . . . . ?
Cu1 O1 C1 C6 -27.2(12) . . . . ?
Cu2 O1 C1 C2 -36.1(11) . . . . ?
Cu1 O1 C1 C2 153.6(6) . . . . ?
O1 C1 C2 C3 -178.8(8) . . . . ?
C6 C1 C2 C3 2.1(13) . . . . ?
O1 C1 C2 C14 -1.8(12) . . . . ?
C6 C1 C2 C14 179.0(8) . . . . ?
C1 C2 C3 C4 -2.4(15) . . . . ?
C14 C2 C3 C4 -179.3(9) . . . . ?
C2 C3 C4 C5 2.2(16) . . . . ?
C2 C3 C4 C50 179.9(11) . . . . ?
C3 C4 C5 C6 -1.7(16) . . . . ?
C50 C4 C5 C6 -179.5(11) . . . . ?
O1 C1 C6 C5 179.2(8) . . . . ?
C2 C1 C6 C5 -1.7(13) . . . . ?
O1 C1 C6 C7 -4.0(13) . . . . ?
C2 C1 C6 C7 175.1(8) . . . . ?
C4 C5 C6 C1 1.5(14) . . . . ?
C4 C5 C6 C7 -175.3(9) . . . . ?
C11 N1 C7 C6 53.2(9) . . . . ?
C8 N1 C7 C6 170.8(7) . . . . ?
Cu1 N1 C7 C6 -66.6(7) . . . . ?
C1 C6 C7 N1 56.3(11) . . . . ?
C5 C6 C7 N1 -127.0(9) . . . . ?
C11 N1 C8 C9 -179.8(8) . . . . ?
C7 N1 C8 C9 63.6(10) . . . . ?
Cu1 N1 C8 C9 -56.3(10) . . . . ?
C10 O3 C9 C8 -169.3(9) . . . . ?
N1 C8 C9 O3 -96.2(10) . . . . ?
C8 N1 C11 C12 56.5(10) . . . . ?
C7 N1 C11 C12 173.3(7) . . . . ?
Cu1 N1 C11 C12 -68.3(8) . . . . ?
C13 O4 C12 C11 -170.9(10) . . . . ?
N1 C11 C12 O4 -90.0(10) . . . . ?
C3 C2 C14 N2 -124.2(9) . . . . ?
C1 C2 C14 N2 58.9(11) . . . . ?
C18 N2 C14 C2 172.2(7) . . . . ?
C15 N2 C14 C2 53.0(8) . . . . ?
Cu2 N2 C14 C2 -66.3(8) . . . . ?
C18 N2 C15 C16 58.4(9) . . . . ?
C14 N2 C15 C16 177.4(7) . . . . ?
Cu2 N2 C15 C16 -65.5(8) . . . . ?
C17 O5 C16 C15 -177.6(11) . . . . ?
N2 C15 C16 O5 -93.6(9) . . . . ?
C15 N2 C18 C19 -180.0(7) . . . . ?
C14 N2 C18 C19 62.2(9) . . . . ?
Cu2 N2 C18 C19 -56.7(9) . . . . ?
C20 O6 C19 C18 -171.7(9) . . . . ?
N2 C18 C19 O6 -91.6(10) . . . . ?
Cu4 O2 C21 C22 1.1(11) . . . . ?
Cu3 O2 C21 C22 168.1(5) . . . . ?
Cu4 O2 C21 C26 -179.8(5) . . . . ?
Cu3 O2 C21 C26 -12.8(11) . . . . ?
O2 C21 C22 C23 -178.5(7) . . . . ?
C26 C21 C22 C23 2.4(11) . . . . ?
O2 C21 C22 C34 -2.3(12) . . . . ?
C26 C21 C22 C34 178.5(7) . . . . ?
C21 C22 C23 C24 -0.2(12) . . . . ?
C34 C22 C23 C24 -176.6(8) . . . . ?
C22 C23 C24 C25 -0.8(13) . . . . ?
C22 C23 C24 C51 178.7(9) . . . . ?
C23 C24 C25 C26 -0.5(13) . . . . ?
C51 C24 C25 C26 -179.9(9) . . . . ?
O2 C21 C26 C25 177.4(7) . . . . ?
C22 C21 C26 C25 -3.5(11) . . . . ?
O2 C21 C26 C27 -4.1(12) . . . . ?
C22 C21 C26 C27 175.0(7) . . . . ?
C24 C25 C26 C21 2.6(12) . . . . ?
C24 C25 C26 C27 -175.9(8) . . . . ?
C21 C26 C27 N3 50.8(11) . . . . ?
C25 C26 C27 N3 -130.8(8) . . . . ?
C28 N3 C27 C26 166.7(7) . . . . ?
C31 N3 C27 C26 49.0(9) . . . . ?
Cu3 N3 C27 C26 -67.8(8) . . . . ?
C27 N3 C28 C29 61.3(10) . . . . ?
C31 N3 C28 C29 179.6(8) . . . . ?
Cu3 N3 C28 C29 -59.3(9) . . . . ?
C30 O7 C29 C28 172.9(10) . . . . ?
N3 C28 C29 O7 -83.8(10) . . . . ?
C28 N3 C31 C32 65.6(10) . . . . ?
C27 N3 C31 C32 -175.7(8) . . . . ?
Cu3 N3 C31 C32 -59.7(9) . . . . ?
C33 O8 C32 C31 176.8(11) . . . . ?
N3 C31 C32 O8 -88.4(10) . . . . ?
C38 N4 C34 C22 54.1(9) . . . . ?
C35 N4 C34 C22 171.3(7) . . . . ?
Cu4 N4 C34 C22 -64.8(8) . . . . ?
C23 C22 C34 N4 -143.9(7) . . . . ?
C21 C22 C34 N4 39.9(11) . . . . ?
C38 N4 C35 C36 176.1(8) . . . . ?
C34 N4 C35 C36 58.0(10) . . . . ?
Cu4 N4 C35 C36 -62.2(10) . . . . ?
C37 O10 C36 C35 178.9(10) . . . . ?
N4 C35 C36 O10 -88.5(10) . . . . ?
C34 N4 C38 C39 -171.6(8) . . . . ?
C35 N4 C38 C39 70.5(10) . . . . ?
Cu4 N4 C38 C39 -53.9(9) . . . . ?
C40 O9 C39 C38 -177.7(11) . . . . ?
N4 C38 C39 O9 -85.7(11) . . . . ?
Cu3 O13 C41 O12 25.1(14) . . . . ?
Cu3 O13 C41 C42 -156.4(8) . . . . ?
Cu1 O12 C41 O13 6.6(14) . . . . ?
Cu1 O12 C41 C42 -171.9(8) . . . . ?
Cu2 O15 C43 O14 -33.6(12) . . . . ?
Cu2 O15 C43 C44 147.6(9) . . . . ?
Cu3 O14 C43 O15 -7.4(13) . . . . ?
Cu3 O14 C43 C44 171.5(8) . . . . ?
Cu4 O17 C45 O16 32.0(12) . . . . ?
Cu4 O17 C45 C46 -151.7(9) . . . . ?
Cu2 O16 C45 O17 5.8(13) . . . . ?
Cu2 O16 C45 C46 -170.7(8) . . . . ?
Cu1 O19 C47 O18 -40.1(12) . . . . ?
Cu1 O19 C47 C48 138.0(8) . . . . ?
Cu4 O18 C47 O19 -6.2(13) . . . . ?
Cu4 O18 C47 C48 175.6(7) . . . . ?

_refine_diff_density_max         2.478
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.183

####################################################################### 
# 
# 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_dd498c
_database_code_depnum_ccdc_archive 'CCDC 1412038'
_audit_update_record             
;
2017-06-22 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '(complex 2)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H38 Cu2 N2 O6, 2(Cl O4), 2(H O0.50)'
_chemical_formula_sum            'C21 H40 Cl2 Cu2 N2 O15'
_chemical_formula_weight         758.55

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'P n c a'
_space_group_name_Hall           '-P 2a 2n'

_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, 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                   9.1226(7)
_cell_length_b                   11.7431(8)
_cell_length_c                   29.958(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3209.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3000
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      26.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.559
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6114
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37506
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.614
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3863
_reflns_number_gt                2793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1524P)²+13.1726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3863
_refine_ls_number_parameters     225
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.1038
_refine_ls_wR_factor_ref         0.3141
_refine_ls_wR_factor_gt          0.2923
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.006
_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 0.76807(11) 0.12343(6) 0.62422(2) 0.0543(4) Uani 1 1 d . . . . .
N1 N 0.7838(6) 0.2422(4) 0.57745(17) 0.0470(13) Uani 1 1 d . . . . .
O3 O 0.5573(7) 0.2016(6) 0.6351(2) 0.0803(17) Uani 1 1 d . . . . .
O4 O 0.9149(7) 0.2235(5) 0.65778(19) 0.0825(19) Uani 1 1 d . . . . .
O1 O 0.750000 0.000000 0.5824(3) 0.113(5) Uani 1 2 d S T P . .
O2 O 0.750000 0.000000 0.6642(3) 0.084(3) Uani 1 2 d DS T P . .
H21 H 0.750000 0.000000 0.6915(4) 0.125 Uiso 1 2 d DS U P . .
C4 C 0.750000 0.000000 0.4450(3) 0.054(2) Uani 1 2 d S T P . .
C1 C 0.750000 0.000000 0.5379(3) 0.067(3) Uani 1 2 d S T P . .
C3 C 0.7106(9) -0.0963(6) 0.4684(2) 0.0584(18) Uani 1 1 d . . . . .
H3 H 0.689466 -0.162632 0.452759 0.070 Uiso 1 1 calc R U . . .
C2 C 0.7016(9) -0.0973(6) 0.5149(2) 0.0541(16) Uani 1 1 d . . . . .
C6 C 0.8664(9) 0.2001(6) 0.5385(2) 0.0608(18) Uani 1 1 d . . . . .
H6A H 0.964492 0.179752 0.548166 0.073 Uiso 1 1 calc R U . . .
H6B H 0.875636 0.261635 0.517088 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6337(9) 0.2769(6) 0.5652(3) 0.0624(19) Uani 1 1 d . . . . .
H10A H 0.587757 0.217063 0.547756 0.075 Uiso 1 1 calc R U . . .
H10B H 0.637510 0.345090 0.546960 0.075 Uiso 1 1 calc R U . . .
C7 C 0.8675(10) 0.3410(6) 0.5966(3) 0.065(2) Uani 1 1 d . . . . .
H7A H 0.911938 0.384256 0.572525 0.078 Uiso 1 1 calc R U . . .
H7B H 0.800639 0.390936 0.612412 0.078 Uiso 1 1 calc R U . . .
C8 C 0.9828(10) 0.3013(7) 0.6274(3) 0.069(2) Uani 1 1 d . . . . .
H8A H 1.060480 0.263519 0.610994 0.083 Uiso 1 1 calc R U . . .
H8B H 1.024614 0.365100 0.643547 0.083 Uiso 1 1 calc R U . . .
C5 C 0.750000 0.000000 0.3947(4) 0.103(6) Uani 1 2 d S T P . .
H5A H 0.784395 0.072294 0.384013 0.154 Uiso 0.5 1 d . U P . .
H5B H 0.652208 -0.013008 0.384013 0.154 Uiso 0.5 1 d . U P . .
H5C H 0.813396 -0.059289 0.384013 0.154 Uiso 0.5 1 d . U P . .
C12 C 0.4840(13) 0.2103(11) 0.6764(4) 0.103(4) Uani 1 1 d . . . . .
H12A H 0.525900 0.271266 0.693513 0.155 Uiso 1 1 calc R U . . .
H12B H 0.494221 0.140079 0.692550 0.155 Uiso 1 1 calc R U . . .
H12C H 0.381897 0.225386 0.671331 0.155 Uiso 1 1 calc R U . . .
C9 C 1.0005(14) 0.1914(9) 0.6946(3) 0.097(3) Uani 1 1 d . . . . .
H9A H 1.069248 0.133845 0.685727 0.146 Uiso 1 1 calc R U . . .
H9B H 0.938075 0.161818 0.717705 0.146 Uiso 1 1 calc R U . . .
H9C H 1.052605 0.256534 0.705722 0.146 Uiso 1 1 calc R U . . .
C11 C 0.5422(10) 0.3000(8) 0.6073(3) 0.077(2) Uani 1 1 d . . . . .
H11A H 0.578057 0.367231 0.622593 0.092 Uiso 1 1 calc R U . . .
H11B H 0.440153 0.312000 0.599465 0.092 Uiso 1 1 calc R U . . .
Cl1 Cl 0.750000 0.500000 0.72294(10) 0.0787(10) Uani 1 2 d S T P . .
O21 O 0.7304(16) 0.5862(19) 0.7487(6) 0.265(11) Uani 1 1 d . U . . .
O22 O 0.6337(18) 0.4904(9) 0.6960(6) 0.204(7) Uani 1 1 d . U . . .
Cl2 Cl 0.7647(13) 0.4898(10) 0.45158(12) 0.0500(16) Uani 0.5 1 d D U P A -1
O31 O 0.701(2) 0.3863(13) 0.4528(7) 0.122(7) Uani 0.5 1 d D . P A -1
O32 O 0.684(4) 0.565(2) 0.4745(11) 0.28(3) Uani 0.5 1 d D . P A -1
O33 O 0.778(4) 0.524(2) 0.4091(5) 0.201(15) Uani 0.5 1 d D U P A -1
O34 O 0.898(2) 0.480(3) 0.4695(11) 0.198(15) Uani 0.5 1 d D U P A -1
O41 O 0.668(2) 0.0247(14) 0.7548(5) 0.084(4) Uani 0.4 1 d . U P B -2
H41 H 0.639260 0.059210 0.778140 0.126 Uiso 0.4 1 d . U P C -2
H42 H 0.589280 0.015710 0.743620 0.126 Uiso 0.4 1 d . U P D -2
O51 O 0.750000 0.000000 0.7877(13) 0.057(8) Uiso 0.1 1 d S . P E -3
H51 H 0.708590 -0.049200 0.773427 0.085 Uiso 0.2 1 d . U P F -3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.887(5) . ?
Cu1 O1 1.922(5) . ?
Cu1 N1 1.982(5) . ?
Cu1 O4 2.046(6) . ?
Cu1 O3 2.155(6) . ?
Cu1 Cu1 2.9177(15) 2_655 ?
N1 C10 1.475(10) . ?
N1 C6 1.475(9) . ?
N1 C7 1.503(8) . ?
O3 C12 1.412(11) . ?
O3 C11 1.431(11) . ?
O4 C9 1.404(10) . ?
O4 C8 1.430(10) . ?
O1 C1 1.333(12) . ?
O2 H21 0.820(10) . ?
C4 C3 1.378(9) . ?
C4 C3 1.378(9) 2_655 ?
C4 C5 1.509(15) . ?
C1 C2 1.406(8) 2_655 ?
C1 C2 1.406(8) . ?
C3 C2 1.395(10) . ?
C3 H3 0.9300 . ?
C2 C6 1.530(10) 2_655 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 C11 1.536(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 C8 1.476(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5A 0.960(4) . ?
C5 H5B 0.960(4) . ?
C5 H5C 0.960(4) . ?
C5 H5A 0.960(4) 2_655 ?
C5 H5B 0.960(4) 2_655 ?
C5 H5C 0.960(4) 2_655 ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
Cl1 O21 1.285(14) . ?
Cl1 O21 1.285(14) 2_665 ?
Cl1 O22 1.338(11) . ?
Cl1 O22 1.338(11) 2_665 ?
Cl2 O34 1.330(14) . ?
Cl2 O32 1.338(15) . ?
Cl2 O33 1.341(14) . ?
Cl2 O31 1.347(14) . ?
O41 H41 0.848(15) . ?
O41 H42 0.80(2) . ?
O51 H51 0.81(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 80.0(3) . . ?
O2 Cu1 N1 174.3(2) . . ?
O1 Cu1 N1 94.4(2) . . ?
O2 Cu1 O4 100.8(2) . . ?
O1 Cu1 O4 144.0(2) . . ?
N1 Cu1 O4 84.0(2) . . ?
O2 Cu1 O3 98.83(18) . . ?
O1 Cu1 O3 110.03(19) . . ?
N1 Cu1 O3 82.6(2) . . ?
O4 Cu1 O3 105.4(3) . . ?
O2 Cu1 Cu1 39.35(18) . 2_655 ?
O1 Cu1 Cu1 40.63(17) . 2_655 ?
N1 Cu1 Cu1 135.00(15) . 2_655 ?
O4 Cu1 Cu1 130.14(18) . 2_655 ?
O3 Cu1 Cu1 108.79(18) . 2_655 ?
C10 N1 C6 111.7(5) . . ?
C10 N1 C7 110.7(6) . . ?
C6 N1 C7 107.5(6) . . ?
C10 N1 Cu1 107.7(4) . . ?
C6 N1 Cu1 111.1(4) . . ?
C7 N1 Cu1 108.1(4) . . ?
C12 O3 C11 114.0(8) . . ?
C12 O3 Cu1 125.9(7) . . ?
C11 O3 Cu1 110.0(5) . . ?
C9 O4 C8 115.5(7) . . ?
C9 O4 Cu1 126.6(6) . . ?
C8 O4 Cu1 109.8(4) . . ?
C1 O1 Cu1 130.63(17) . 2_655 ?
C1 O1 Cu1 130.63(17) . . ?
Cu1 O1 Cu1 98.7(3) 2_655 . ?
Cu1 O2 Cu1 101.3(4) . 2_655 ?
Cu1 O2 H21 129.35(18) . . ?
Cu1 O2 H21 129.35(18) 2_655 . ?
C3 C4 C3 118.9(9) . 2_655 ?
C3 C4 C5 120.6(4) . . ?
C3 C4 C5 120.6(4) 2_655 . ?
O1 C1 C2 119.3(4) . 2_655 ?
O1 C1 C2 119.4(4) . . ?
C2 C1 C2 121.3(9) 2_655 . ?
C4 C3 C2 122.0(7) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C2 C1 117.6(7) . . ?
C3 C2 C6 119.5(6) . 2_655 ?
C1 C2 C6 122.9(6) . 2_655 ?
N1 C6 C2 115.0(6) . 2_655 ?
N1 C6 H6A 108.5 . . ?
C2 C6 H6A 108.5 2_655 . ?
N1 C6 H6B 108.5 . . ?
C2 C6 H6B 108.5 2_655 . ?
H6A C6 H6B 107.5 . . ?
N1 C10 C11 110.4(6) . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C8 C7 N1 110.9(6) . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O4 C8 C7 107.0(7) . . ?
O4 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
O4 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C4 C5 H5A 109.4(7) . . ?
C4 C5 H5B 109.4(7) . . ?
H5A C5 H5B 109.5(7) . . ?
C4 C5 H5C 109.4(7) . . ?
H5A C5 H5C 109.5(7) . . ?
H5B C5 H5C 109.5(7) . . ?
C4 C5 H5A 109.4(7) . 2_655 ?
H5A C5 H5A 141.1(14) . 2_655 ?
H5B C5 H5A 56.3(3) . 2_655 ?
H5C C5 H5A 56.3(3) . 2_655 ?
C4 C5 H5B 109.4(7) . 2_655 ?
H5A C5 H5B 56.3(3) . 2_655 ?
H5B C5 H5B 141.1(14) . 2_655 ?
H5C C5 H5B 56.3(3) . 2_655 ?
H5A C5 H5B 109.5(7) 2_655 2_655 ?
C4 C5 H5C 109.4(7) . 2_655 ?
H5A C5 H5C 56.3(3) . 2_655 ?
H5B C5 H5C 56.3(3) . 2_655 ?
H5C C5 H5C 141.1(14) . 2_655 ?
H5A C5 H5C 109.5(7) 2_655 2_655 ?
H5B C5 H5C 109.5(7) 2_655 2_655 ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C11 C10 106.4(6) . . ?
O3 C11 H11A 110.4 . . ?
C10 C11 H11A 110.4 . . ?
O3 C11 H11B 110.4 . . ?
C10 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
O21 Cl1 O21 106(2) . 2_665 ?
O21 Cl1 O22 108.5(9) . . ?
O21 Cl1 O22 114.0(11) 2_665 . ?
O21 Cl1 O22 114.0(11) . 2_665 ?
O21 Cl1 O22 108.5(9) 2_665 2_665 ?
O22 Cl1 O22 105.8(18) . 2_665 ?
O34 Cl2 O32 110.7(11) . . ?
O34 Cl2 O33 109.0(12) . . ?
O32 Cl2 O33 109.9(12) . . ?
O34 Cl2 O31 107.6(11) . . ?
O32 Cl2 O31 109.9(12) . . ?
O33 Cl2 O31 109.7(11) . . ?
H41 O41 H42 97.9(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cu1 O2 Cu1 0.0 . . . 2_655 ?
O4 Cu1 O2 Cu1 -143.4(2) . . . 2_655 ?
O3 Cu1 O2 Cu1 108.94(19) . . . 2_655 ?
Cu1 O1 C1 C2 -165.4(4) 2_655 . . 2_655 ?
Cu1 O1 C1 C2 14.6(4) . . . 2_655 ?
Cu1 O1 C1 C2 14.6(4) 2_655 . . . ?
Cu1 O1 C1 C2 -165.4(4) . . . . ?
C3 C4 C3 C2 3.6(6) 2_655 . . . ?
C5 C4 C3 C2 -176.4(6) . . . . ?
C4 C3 C2 C1 -7.0(11) . . . . ?
C4 C3 C2 C6 170.0(6) . . . 2_655 ?
O1 C1 C2 C3 -176.6(5) . . . . ?
C2 C1 C2 C3 3.4(5) 2_655 . . . ?
O1 C1 C2 C6 6.4(8) . . . 2_655 ?
C2 C1 C2 C6 -173.6(8) 2_655 . . 2_655 ?
C10 N1 C6 C2 -59.3(8) . . . 2_655 ?
C7 N1 C6 C2 179.1(6) . . . 2_655 ?
Cu1 N1 C6 C2 61.0(7) . . . 2_655 ?
C6 N1 C10 C11 170.0(6) . . . . ?
C7 N1 C10 C11 -70.2(8) . . . . ?
Cu1 N1 C10 C11 47.7(7) . . . . ?
C10 N1 C7 C8 153.0(7) . . . . ?
C6 N1 C7 C8 -84.7(8) . . . . ?
Cu1 N1 C7 C8 35.3(8) . . . . ?
C9 O4 C8 C7 -169.3(8) . . . . ?
Cu1 O4 C8 C7 39.9(8) . . . . ?
N1 C7 C8 O4 -50.0(9) . . . . ?
C12 O3 C11 C10 177.6(8) . . . . ?
Cu1 O3 C11 C10 30.1(8) . . . . ?
N1 C10 C11 O3 -51.8(9) . . . . ?

_refine_diff_density_max         2.205
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.163

