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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1835695'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H74 Cu3 N10 O7'
_chemical_formula_weight         1093.79

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

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

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

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

_cell_length_a                   25.950(7)
_cell_length_b                   12.133(3)
_cell_length_c                   17.702(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.558(3)
_cell_angle_gamma                90
_cell_volume                     5479(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    18319
_cell_measurement_theta_min      1.596
_cell_measurement_theta_max      25.000

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             2300
_exptl_transmission_factor_min   0.3
_exptl_transmission_factor_max   0.3
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.209
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'FINE FOCUS SEALED TUBE'
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       OMEGA-SCAN
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18319
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4799
_reflns_number_gt                3516
_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 APEX-II'
_computing_cell_refinement       'BRUKER SMART APEX-II'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHELL V6.3.1 (BruekrAXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_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)+(0.1000P)²+0.8938P] 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         4799
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_restrained_S_all      0.885
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 1.0000 0.18735(5) 0.2500 0.04640(19) Uani 1 2 d S T P . .
Cu1 Cu 0.89381(2) 0.14947(3) 0.15243(2) 0.04598(17) Uani 1 1 d . . . . .
C1 C 0.98066(12) 0.2325(3) 0.07877(18) 0.0442(8) Uani 1 1 d . . . . .
C12 C 0.81794(18) 0.3020(4) 0.0447(3) 0.0801(13) Uani 1 1 d . . . . .
H12A H 0.8059 0.3760 0.0303 0.096 Uiso 1 1 calc R U . . .
H12B H 0.7871 0.2563 0.0437 0.096 Uiso 1 1 calc R U . . .
C3 C 1.02355(14) 0.3449(3) -0.0012(2) 0.0561(9) Uani 1 1 d . . . . .
H3 H 1.0426 0.4080 -0.0077 0.067 Uiso 1 1 calc R U . . .
C2 C 1.00973(13) 0.3266(3) 0.07024(19) 0.0489(8) Uani 1 1 d . . . . .
C5 C 0.98145(14) 0.1816(3) -0.0519(2) 0.0566(10) Uani 1 1 d . . . . .
H5 H 0.9717 0.1331 -0.0926 0.068 Uiso 1 1 calc R U . . .
C6 C 0.96655(13) 0.1593(3) 0.0178(2) 0.0453(8) Uani 1 1 d . . . . .
C10 C 0.85086(15) 0.1349(3) -0.0207(2) 0.0601(10) Uani 1 1 d . . . . .
H10A H 0.8157 0.1046 -0.0287 0.072 Uiso 1 1 calc R U . . .
H10B H 0.8653 0.1188 -0.0664 0.072 Uiso 1 1 calc R U . . .
C15 C 0.85946(15) -0.0346(3) 0.0532(2) 0.0611(10) Uani 1 1 d . . . . .
H15A H 0.8567 -0.0730 0.0046 0.073 Uiso 1 1 calc R U . . .
H15B H 0.8829 -0.0768 0.0915 0.073 Uiso 1 1 calc R U . . .
C4 C 1.01049(15) 0.2743(4) -0.0625(2) 0.0599(10) Uani 1 1 d . . . . .
C9 C 0.93713(13) 0.0563(3) 0.0299(2) 0.0531(9) Uani 1 1 d . . . . .
H9A H 0.9343 0.0105 -0.0156 0.064 Uiso 1 1 calc R U . . .
H9B H 0.9571 0.0156 0.0726 0.064 Uiso 1 1 calc R U . . .
C16 C 0.80676(15) -0.0318(3) 0.0749(3) 0.0650(11) Uani 1 1 d . . . . .
C20 C 0.71614(19) -0.0881(5) 0.0543(4) 0.1000(19) Uani 1 1 d . . . . .
C7 C 1.02584(16) 0.4073(3) 0.1343(2) 0.0665(11) Uani 1 1 d . . . . .
H7A H 1.0581 0.3835 0.1656 0.100 Uiso 1 1 calc R U . . .
H7B H 0.9991 0.4115 0.1650 0.100 Uiso 1 1 calc R U . . .
H7C H 1.0307 0.4787 0.1132 0.100 Uiso 1 1 calc R U . . .
C21 C 0.76345(18) -0.0841(4) 0.0301(3) 0.0858(15) Uani 1 1 d . . . . .
H21 H 0.7668 -0.1163 -0.0164 0.103 Uiso 1 1 calc R U . . .
C8 C 1.0273(2) 0.2950(4) -0.1387(2) 0.0870(15) Uani 1 1 d . . . . .
H8A H 0.9972 0.2918 -0.1793 0.131 Uiso 1 1 calc R U . . .
H8B H 1.0521 0.2399 -0.1471 0.131 Uiso 1 1 calc R U . . .
H8C H 1.0431 0.3666 -0.1381 0.131 Uiso 1 1 calc R U . . .
C14 C 0.8811(2) 0.4021(4) 0.1361(3) 0.0916(16) Uani 1 1 d . . . . .
H14A H 0.9042 0.4030 0.0995 0.137 Uiso 1 1 calc R U . . .
H14B H 0.9014 0.4002 0.1872 0.137 Uiso 1 1 calc R U . . .
H14C H 0.8597 0.4673 0.1299 0.137 Uiso 1 1 calc R U . . .
C19 C 0.71167(19) -0.0387(5) 0.1222(4) 0.106(2) Uani 1 1 d . . . . .
H19 H 0.6792 -0.0401 0.1373 0.127 Uiso 1 1 calc R U . . .
C11 C 0.84694(17) 0.2602(4) -0.0133(2) 0.0762(12) Uani 1 1 d . . . . .
H11A H 0.8823 0.2898 -0.0017 0.091 Uiso 1 1 calc R U . . .
H11B H 0.8305 0.2895 -0.0629 0.091 Uiso 1 1 calc R U . . .
C17 C 0.80213(16) 0.0159(4) 0.1449(3) 0.0710(12) Uani 1 1 d . . . . .
C18 C 0.75308(19) 0.0136(4) 0.1701(4) 0.0962(17) Uani 1 1 d . . . . .
C23 C 0.6690(2) -0.1459(5) 0.0051(5) 0.150(3) Uani 1 1 d . . . . .
H23A H 0.6609 -0.2118 0.0306 0.225 Uiso 1 1 calc R U . . .
H23B H 0.6773 -0.1647 -0.0440 0.225 Uiso 1 1 calc R U . . .
H23C H 0.6392 -0.0975 -0.0022 0.225 Uiso 1 1 calc R U . . .
C22 C 0.7485(3) 0.0637(6) 0.2455(4) 0.148(3) Uani 1 1 d . . . . .
H22A H 0.7143 0.0484 0.2566 0.222 Uiso 1 1 calc R U . . .
H22B H 0.7534 0.1419 0.2433 0.222 Uiso 1 1 calc R U . . .
H22C H 0.7747 0.0329 0.2852 0.222 Uiso 1 1 calc R U . . .
O2 O 0.96322(8) 0.2115(2) 0.14530(12) 0.0476(6) Uani 1 1 d . . . . .
O1 O 0.84362(11) 0.0610(2) 0.19038(16) 0.0708(8) Uani 1 1 d . . . . .
N3 N 1.07342(11) 0.1841(3) 0.23666(16) 0.0522(7) Uani 1 1 d . . . . .
N1 N 0.88335(10) 0.0767(2) 0.04593(16) 0.0479(7) Uani 1 1 d . . . . .
N4 N 1.09171(13) 0.1567(3) 0.1817(2) 0.0634(9) Uani 1 1 d . . . . .
N2 N 0.84753(13) 0.3047(3) 0.1235(2) 0.0648(9) Uani 1 1 d . . . . .
N5 N 1.10991(17) 0.1318(5) 0.1313(2) 0.1099(17) Uani 1 1 d . . . . .
C13 C 0.8093(2) 0.3128(5) 0.1763(4) 0.1109(19) Uani 1 1 d . . . . .
H13A H 0.7886 0.3783 0.1647 0.166 Uiso 1 1 calc R U . . .
H13B H 0.8279 0.3161 0.2284 0.166 Uiso 1 1 calc R U . . .
H13C H 0.7868 0.2494 0.1699 0.166 Uiso 1 1 calc R U . . .
O3 O 1.0000 -0.0110(4) 0.2500 0.0975(18) Uani 1 2 d S T P . .
C24 C 0.8736(2) 0.7992(5) 0.2633(3) 0.1090(18) Uani 1 1 d . . . . .
H24A H 0.8935 0.7441 0.2950 0.163 Uiso 1 1 calc R U . . .
H24B H 0.8633 0.7711 0.2120 0.163 Uiso 1 1 calc R U . . .
H24C H 0.8430 0.8176 0.2839 0.163 Uiso 1 1 calc R U . . .
O4 O 0.90371(14) 0.8913(3) 0.2618(3) 0.1108(13) Uani 1 1 d . . . . .
H4 H 0.8855 0.9414 0.2402 0.166 Uiso 1 1 calc R U . . .
H3W H 0.9751(19) -0.054(4) 0.249(3) 0.11(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 O2 1.945(2) 2_755 ?
Cu2 O2 1.945(2) . ?
Cu2 N3 1.963(3) . ?
Cu2 N3 1.963(3) 2_755 ?
Cu2 O3 2.406(5) . ?
Cu2 Cu1 3.0072(7) 2_755 ?
Cu1 O1 1.903(3) . ?
Cu1 O2 1.978(2) . ?
Cu1 N3 2.035(3) 2_755 ?
Cu1 N1 2.054(3) . ?
Cu1 N2 2.242(3) . ?
C1 O2 1.361(4) . ?
C1 C2 1.392(5) . ?
C1 C6 1.394(5) . ?
C12 N2 1.464(5) . ?
C12 C11 1.469(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C3 C4 1.375(5) . ?
C3 C2 1.394(5) . ?
C3 H3 0.9300 . ?
C2 C7 1.498(5) . ?
C5 C6 1.384(5) . ?
C5 C4 1.385(5) . ?
C5 H5 0.9300 . ?
C6 C9 1.500(5) . ?
C10 N1 1.496(4) . ?
C10 C11 1.531(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C15 C16 1.487(5) . ?
C15 N1 1.502(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C4 C8 1.513(5) . ?
C9 N1 1.495(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C16 C17 1.393(6) . ?
C16 C21 1.403(6) . ?
C20 C19 1.367(8) . ?
C20 C21 1.374(7) . ?
C20 C23 1.537(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C21 H21 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C14 N2 1.461(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 C18 1.394(8) . ?
C19 H19 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 O1 1.337(5) . ?
C17 C18 1.424(6) . ?
C18 C22 1.491(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N3 N4 1.204(4) . ?
N3 Cu1 2.035(3) 2_755 ?
N4 N5 1.125(5) . ?
N2 C13 1.485(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O3 H3W 0.83(5) . ?
C24 O4 1.366(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
O4 H4 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu2 O2 162.64(15) 2_755 . ?
O2 Cu2 N3 78.47(11) 2_755 . ?
O2 Cu2 N3 101.89(11) . . ?
O2 Cu2 N3 101.89(11) 2_755 2_755 ?
O2 Cu2 N3 78.47(11) . 2_755 ?
N3 Cu2 N3 177.68(19) . 2_755 ?
O2 Cu2 O3 98.68(7) 2_755 . ?
O2 Cu2 O3 98.68(7) . . ?
N3 Cu2 O3 88.84(10) . . ?
N3 Cu2 O3 88.84(10) 2_755 . ?
O2 Cu2 Cu1 40.35(6) 2_755 2_755 ?
O2 Cu2 Cu1 143.93(6) . 2_755 ?
N3 Cu2 Cu1 42.14(9) . 2_755 ?
N3 Cu2 Cu1 137.34(9) 2_755 2_755 ?
O3 Cu2 Cu1 81.209(15) . 2_755 ?
O1 Cu1 O2 158.09(11) . . ?
O1 Cu1 N3 88.15(12) . 2_755 ?
O2 Cu1 N3 76.03(10) . 2_755 ?
O1 Cu1 N1 95.61(12) . . ?
O2 Cu1 N1 94.23(10) . . ?
N3 Cu1 N1 159.33(12) 2_755 . ?
O1 Cu1 N2 100.48(13) . . ?
O2 Cu1 N2 96.97(11) . . ?
N3 Cu1 N2 99.14(12) 2_755 . ?
N1 Cu1 N2 100.13(12) . . ?
O2 C1 C2 121.3(3) . . ?
O2 C1 C6 118.0(3) . . ?
C2 C1 C6 120.6(3) . . ?
N2 C12 C11 115.3(3) . . ?
N2 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C4 C3 C2 123.3(4) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C1 C2 C3 117.6(3) . . ?
C1 C2 C7 122.4(3) . . ?
C3 C2 C7 120.0(3) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C9 121.5(3) . . ?
C1 C6 C9 119.2(3) . . ?
N1 C10 C11 115.9(3) . . ?
N1 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C16 C15 N1 114.5(3) . . ?
C16 C15 H15A 108.6 . . ?
N1 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
N1 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C3 C4 C5 117.4(3) . . ?
C3 C4 C8 122.0(4) . . ?
C5 C4 C8 120.6(4) . . ?
N1 C9 C6 114.0(3) . . ?
N1 C9 H9A 108.8 . . ?
C6 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C6 C9 H9B 108.8 . . ?
H9A C9 H9B 107.6 . . ?
C17 C16 C21 120.0(4) . . ?
C17 C16 C15 118.2(3) . . ?
C21 C16 C15 121.5(4) . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 C23 120.8(6) . . ?
C21 C20 C23 120.2(7) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C21 C16 120.5(6) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C19 C18 123.7(5) . . ?
C20 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
C12 C11 C10 117.0(4) . . ?
C12 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
O1 C17 C16 120.9(4) . . ?
O1 C17 C18 119.1(5) . . ?
C16 C17 C18 119.9(5) . . ?
C19 C18 C17 116.9(6) . . ?
C19 C18 C22 123.4(5) . . ?
C17 C18 C22 119.7(5) . . ?
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 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 O2 Cu2 132.07(19) . . ?
C1 O2 Cu1 125.27(19) . . ?
Cu2 O2 Cu1 100.09(10) . . ?
C17 O1 Cu1 123.1(3) . . ?
N4 N3 Cu2 129.6(3) . . ?
N4 N3 Cu1 124.4(3) . 2_755 ?
Cu2 N3 Cu1 97.54(13) . 2_755 ?
C9 N1 C10 109.8(3) . . ?
C9 N1 C15 106.4(3) . . ?
C10 N1 C15 108.1(3) . . ?
C9 N1 Cu1 105.9(2) . . ?
C10 N1 Cu1 118.8(2) . . ?
C15 N1 Cu1 107.2(2) . . ?
N5 N4 N3 178.4(5) . . ?
C14 N2 C12 111.0(4) . . ?
C14 N2 C13 107.3(4) . . ?
C12 N2 C13 107.9(4) . . ?
C14 N2 Cu1 111.4(3) . . ?
C12 N2 Cu1 111.3(3) . . ?
C13 N2 Cu1 107.6(3) . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Cu2 O3 H3W 129(4) . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 O4 H4 109.5 . . ?

_refine_diff_density_max         0.528
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.054

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1835696'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;
_audit_creation_date             2018-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H62 Cu3 N10 O5, C H4 O'
_chemical_formula_sum            'C45 H66 Cu3 N10 O6'
_chemical_formula_weight         1033.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1014(8)
_cell_length_b                   15.2651(10)
_cell_length_c                   15.6289(10)
_cell_angle_alpha                69.458(2)
_cell_angle_beta                 80.002(3)
_cell_angle_gamma                80.362(2)
_cell_volume                     2644.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32249
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.109
_cell_measurement_theta_min      2.364
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32249
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.109
_diffrn_reflns_theta_max         25.109
_diffrn_reflns_theta_min         2.364
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       OMEGA-SCAN
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7682
_reflns_number_total             9275
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'BRUKER APEX-II'
_computing_data_collection       'BRUKER APEX-II'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9275
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+5.6240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N2-C13 \\sim N2-C13A
 with sigma of 0.02
 N2-C11 \\sim N2-C11A
 with sigma of 0.04
 N2-C12 \\sim N2-C12A
 with sigma of 0.04
 C10-C11 \\sim C10-C11A
 with sigma of 0.04
 C10-C12 \\sim C10-C12A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C10, C11A, N2, C13A, C12A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C13A)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Fixed Sof: H32A(0.5) H32B(0.5) H32C(0.5) H32D(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1AA(0.5) H1AD(0.5) H1AE(0.5)
 C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5)
 C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5)
5.a Rotating group:
 O5(H5A,H5B)
5.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C14(H14A,H14B), C9(H9A,H9B), C32(H32A,H32B), C32(H32C,H32D),
 C10(H10A,H10B), C10(H10C,H10D), C36(H36A,H36B), C11(H11A,H11B), C0AA(H0AA,
 H0AB), C1AA(H1AD,H1AE), C11A(H11C,H11D)
5.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C27(H27), C42(H42), C18(H18), C25(H25), C5(H5), C3(H3), C40(H40)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C22(H22A,H22B,H22C), C7(H7A,H7B,H7C), C13(H13A,H13B,
 H13C), C44(H44A,H44B,H44C), C29(H29A,H29B,H29C), C8(H8A,H8B,H8C), C21(H21A,
 H21B,H21C), C46(H46A,H46B,H46C), C12(H12A,H12B,H12C), C43(H43A,H43B,H43C),
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C13A(H13D,H13E,H13F), C12A(H12D,H12E,H12F)
5.e Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu3 Cu 0.51111(4) 0.53351(3) 0.70078(3) 0.03750(12) Uani 1 1 d . . . . .
Cu1 Cu 0.23936(4) 0.86457(3) 0.73320(3) 0.03759(12) Uani 1 1 d . . . . .
Cu2 Cu 0.32586(4) 0.68805(3) 0.69577(3) 0.04310(13) Uani 1 1 d . . . . .
O2 O 0.2727(2) 0.81726(17) 0.62785(17) 0.0484(6) Uani 1 1 d . . . . .
O3 O 0.3531(2) 0.55355(16) 0.75412(16) 0.0420(6) Uani 1 1 d . . . . .
O1 O 0.2556(3) 0.87007(17) 0.84975(18) 0.0532(7) Uani 1 1 d . . . . .
O4 O 0.6592(2) 0.5554(2) 0.64021(19) 0.0566(7) Uani 1 1 d . . . . .
N3 N 0.5618(3) 0.4469(2) 0.82541(19) 0.0410(7) Uani 1 1 d . . . . .
N5 N 0.2208(3) 0.7265(2) 0.7919(2) 0.0476(8) Uani 1 1 d . . . . .
N4 N 0.4967(3) 0.3897(2) 0.6857(2) 0.0436(7) Uani 1 1 d . . . . .
N8 N 0.4454(3) 0.6533(2) 0.6053(2) 0.0426(7) Uani 1 1 d . . . . .
N1 N 0.2882(2) 0.9944(2) 0.6578(2) 0.0408(7) Uani 1 1 d . . . . .
N2 N 0.0628(3) 0.9405(2) 0.7030(3) 0.0540(8) Uani 1 1 d D U . . .
N9 N 0.5041(3) 0.7103(2) 0.5493(2) 0.0477(8) Uani 1 1 d . . . . .
N6 N 0.2076(3) 0.6888(2) 0.8747(2) 0.0574(9) Uani 1 1 d . . . . .
C23 C 0.3015(3) 0.5028(2) 0.8378(2) 0.0431(9) Uani 1 1 d . . . . .
C20 C 0.2838(3) 0.8686(3) 0.5373(2) 0.0457(9) Uani 1 1 d . . . . .
C31 C 0.4871(4) 0.4745(3) 0.9008(3) 0.0503(10) Uani 1 1 d . . . . .
H31A H 0.4914 0.5405 0.8899 0.060 Uiso 1 1 calc R . . . .
H31B H 0.5165 0.4387 0.9586 0.060 Uiso 1 1 calc R . . . .
C28 C 0.3655(4) 0.4603(2) 0.9112(3) 0.0474(9) Uani 1 1 d . . . . .
C14 C 0.3702(3) 0.9853(3) 0.5762(3) 0.0509(10) Uani 1 1 d . . . . .
H14A H 0.3985 1.0457 0.5437 0.061 Uiso 1 1 calc R . . . .
H14B H 0.4340 0.9404 0.5991 0.061 Uiso 1 1 calc R . . . .
C15 C 0.3265(3) 0.9555(3) 0.5087(3) 0.0491(10) Uani 1 1 d . . . . .
C24 C 0.1873(4) 0.4917(3) 0.8472(3) 0.0500(10) Uani 1 1 d . . . . .
N10 N 0.5582(4) 0.7619(3) 0.4943(3) 0.0759(12) Uani 1 1 d . . . . .
C38 C 0.7495(3) 0.4906(3) 0.6627(3) 0.0499(9) Uani 1 1 d . . . . .
C9 C 0.3512(3) 1.0247(3) 0.7148(3) 0.0549(10) Uani 1 1 d . . . . .
H9A H 0.3752 1.0859 0.6785 0.066 Uiso 1 1 calc R . . . .
H9B H 0.4187 0.9807 0.7285 0.066 Uiso 1 1 calc R . . . .
C32 C 0.5583(4) 0.3459(2) 0.8386(3) 0.0505(10) Uani 1 1 d . . . . .
H32A H 0.4864 0.3271 0.8729 0.061 Uiso 0.5 1 calc R . P A 1
H32B H 0.6175 0.3080 0.8749 0.061 Uiso 0.5 1 calc R . P A 1
H32C H 0.6335 0.3189 0.8208 0.061 Uiso 0.5 1 calc R . P B 2
H32D H 0.5379 0.3129 0.9035 0.061 Uiso 0.5 1 calc R . P B 2
C1 C 0.2434(3) 0.9505(3) 0.8684(3) 0.0471(9) Uani 1 1 d . . . . .
C10 C 0.1884(3) 1.0640(3) 0.6287(3) 0.0546(10) Uani 1 1 d D U . . .
H10A H 0.1640 1.0960 0.6737 0.066 Uiso 0.690(8) 1 calc R . P C 1
H10B H 0.2110 1.1109 0.5703 0.066 Uiso 0.690(8) 1 calc R . P C 1
H10C H 0.1783 1.0692 0.5668 0.066 Uiso 0.310(8) 1 calc R . P C 2
H10D H 0.2025 1.1252 0.6273 0.066 Uiso 0.310(8) 1 calc R . P C 2
C37 C 0.7649(3) 0.4433(3) 0.7545(3) 0.0506(9) Uani 1 1 d . . . . .
C36 C 0.6793(4) 0.4650(3) 0.8281(3) 0.0555(10) Uani 1 1 d . . . . .
H36A H 0.6780 0.5306 0.8219 0.067 Uiso 1 1 calc R . . . .
H36B H 0.7025 0.4271 0.8878 0.067 Uiso 1 1 calc R . . . .
C16 C 0.3355(3) 1.0096(4) 0.4156(3) 0.0670(14) Uani 1 1 d . . . . .
H16 H 0.3629 1.0677 0.3970 0.080 Uiso 1 1 calc R . . . .
C17 C 0.3052(4) 0.9799(5) 0.3505(3) 0.0787(17) Uani 1 1 d . . . . .
C19 C 0.2481(4) 0.8381(3) 0.4734(3) 0.0569(11) Uani 1 1 d . . . . .
C27 C 0.3113(4) 0.4081(3) 0.9961(3) 0.0587(11) Uani 1 1 d . . . . .
H27 H 0.3530 0.3787 1.0454 0.070 Uiso 1 1 calc R . . . .
C39 C 0.8275(4) 0.4694(3) 0.5934(3) 0.0606(11) Uani 1 1 d . . . . .
C42 C 0.8576(4) 0.3760(3) 0.7746(4) 0.0688(13) Uani 1 1 d . . . . .
H42 H 0.8677 0.3442 0.8359 0.083 Uiso 1 1 calc R . . . .
C18 C 0.2620(4) 0.8952(4) 0.3803(3) 0.0740(15) Uani 1 1 d . . . . .
H18 H 0.2409 0.8745 0.3368 0.089 Uiso 1 1 calc R . . . .
C25 C 0.1378(4) 0.4399(3) 0.9345(3) 0.0598(12) Uani 1 1 d . . . . .
H25 H 0.0615 0.4327 0.9427 0.072 Uiso 1 1 calc R . . . .
C4 C 0.2194(5) 1.1177(3) 0.9098(4) 0.0773(15) Uani 1 1 d . . . . .
C5 C 0.2714(4) 1.1138(3) 0.8252(4) 0.0687(13) Uani 1 1 d . . . . .
H5 H 0.2975 1.1679 0.7814 0.082 Uiso 1 1 calc R . . . .
C6 C 0.2860(3) 1.0311(3) 0.8038(3) 0.0502(10) Uani 1 1 d . . . . .
C3 C 0.1793(4) 1.0373(4) 0.9727(4) 0.0726(14) Uani 1 1 d . . . . .
H3 H 0.1437 1.0393 1.0298 0.087 Uiso 1 1 calc R . . . .
C30 C 0.1203(4) 0.5338(3) 0.7670(3) 0.0639(12) Uani 1 1 d . . . . .
H30A H 0.0502 0.5070 0.7820 0.096 Uiso 1 1 calc GR . . . .
H30B H 0.1627 0.5205 0.7141 0.096 Uiso 1 1 calc GR . . . .
H30C H 0.1053 0.6007 0.7536 0.096 Uiso 1 1 calc GR . . . .
N7 N 0.1898(5) 0.6553(3) 0.9523(3) 0.0995(18) Uani 1 1 d . . . . .
C26 C 0.1976(5) 0.3994(3) 1.0083(3) 0.0639(13) Uani 1 1 d . . . . .
O7 O 0.7133(4) 0.7079(4) 0.6695(5) 0.1344(19) Uani 1 1 d . . . . .
H7 H 0.6960 0.6662 0.6544 0.202 Uiso 1 1 calc GR . . . .
C2 C 0.1897(4) 0.9537(3) 0.9544(3) 0.0585(11) Uani 1 1 d . . . . .
C22 C 0.1949(4) 0.7488(4) 0.5037(4) 0.0741(14) Uani 1 1 d . . . . .
H22A H 0.2493 0.6964 0.5291 0.111 Uiso 1 1 calc GR . . . .
H22B H 0.1699 0.7416 0.4518 0.111 Uiso 1 1 calc GR . . . .
H22C H 0.1315 0.7510 0.5496 0.111 Uiso 1 1 calc GR . . . .
C40 C 0.9181(4) 0.4019(4) 0.6177(4) 0.0734(14) Uani 1 1 d . . . . .
H40 H 0.9696 0.3880 0.5714 0.088 Uiso 1 1 calc R . . . .
C41 C 0.9350(4) 0.3547(4) 0.7076(4) 0.0772(15) Uani 1 1 d . . . . .
C7 C 0.1459(6) 0.8667(4) 1.0258(4) 0.0879(18) Uani 1 1 d . . . . .
H7A H 0.0931 0.8448 1.0009 0.132 Uiso 1 1 calc GR . . . .
H7B H 0.1089 0.8816 1.0793 0.132 Uiso 1 1 calc GR . . . .
H7C H 0.2078 0.8184 1.0426 0.132 Uiso 1 1 calc GR . . . .
C11 C 0.0936(5) 1.0228(4) 0.6188(5) 0.0573(18) Uani 0.690(8) 1 d D . P C 1
H11A H 0.1126 1.0019 0.5656 0.069 Uiso 0.690(8) 1 calc R . P C 1
H11B H 0.0288 1.0704 0.6080 0.069 Uiso 0.690(8) 1 calc R . P C 1
C13 C -0.0017(7) 0.8836(6) 0.6747(6) 0.070(2) Uani 0.690(8) 1 d D . P C 1
H13A H 0.0418 0.8664 0.6242 0.104 Uiso 0.690(8) 1 calc GR . P C 1
H13B H -0.0716 0.9196 0.6558 0.104 Uiso 0.690(8) 1 calc GR . P C 1
H13C H -0.0172 0.8276 0.7255 0.104 Uiso 0.690(8) 1 calc GR . P C 1
C44 C 0.8089(5) 0.5195(5) 0.4938(4) 0.097(2) Uani 1 1 d . . . . .
H44A H 0.8725 0.5021 0.4545 0.146 Uiso 1 1 calc GR . . . .
H44B H 0.8008 0.5864 0.4811 0.146 Uiso 1 1 calc GR . . . .
H44C H 0.7417 0.5019 0.4825 0.146 Uiso 1 1 calc GR . . . .
C29 C 0.1397(6) 0.3446(4) 1.1022(4) 0.100(2) Uani 1 1 d . . . . .
H29A H 0.0638 0.3385 1.0966 0.150 Uiso 1 1 calc GR . . . .
H29B H 0.1380 0.3777 1.1446 0.150 Uiso 1 1 calc GR . . . .
H29C H 0.1807 0.2832 1.1245 0.150 Uiso 1 1 calc GR . . . .
C8 C 0.2048(7) 1.2073(4) 0.9344(5) 0.125(3) Uani 1 1 d . . . . .
H8A H 0.2219 1.2595 0.8798 0.188 Uiso 1 1 calc GR . . . .
H8B H 0.2552 1.2004 0.9781 0.188 Uiso 1 1 calc GR . . . .
H8C H 0.1283 1.2186 0.9608 0.188 Uiso 1 1 calc GR . . . .
C21 C 0.3214(5) 1.0385(6) 0.2494(4) 0.129(3) Uani 1 1 d . . . . .
H21A H 0.3215 0.9996 0.2127 0.193 Uiso 1 1 calc GR . . . .
H21B H 0.3920 1.0644 0.2350 0.193 Uiso 1 1 calc GR . . . .
H21C H 0.2607 1.0888 0.2364 0.193 Uiso 1 1 calc GR . . . .
C46 C 0.8190(7) 0.7271(6) 0.6298(6) 0.141(3) Uani 1 1 d . . . . .
H46A H 0.8357 0.7810 0.6414 0.211 Uiso 1 1 calc GR . . . .
H46B H 0.8240 0.7402 0.5646 0.211 Uiso 1 1 calc GR . . . .
H46C H 0.8722 0.6739 0.6553 0.211 Uiso 1 1 calc GR . . . .
C12 C -0.0026(6) 0.9683(6) 0.7769(5) 0.070(2) Uani 0.690(8) 1 d D . P C 1
H12A H -0.0208 0.9132 0.8279 0.105 Uiso 0.690(8) 1 calc GR . P C 1
H12B H -0.0710 1.0060 0.7565 0.105 Uiso 0.690(8) 1 calc GR . P C 1
H12C H 0.0403 1.0043 0.7959 0.105 Uiso 0.690(8) 1 calc GR . P C 1
C43 C 1.0379(6) 0.2813(5) 0.7322(6) 0.134(3) Uani 1 1 d . . . . .
H43A H 1.0537 0.2465 0.6899 0.201 Uiso 1 1 calc GR . . . .
H43B H 1.0223 0.2388 0.7937 0.201 Uiso 1 1 calc GR . . . .
H43C H 1.1021 0.3125 0.7282 0.201 Uiso 1 1 calc GR . . . .
C0AA C 0.5735(7) 0.3263(5) 0.7480(5) 0.0449(18) Uani 0.5 1 d . . P D 1
H0AA H 0.6506 0.3332 0.7190 0.054 Uiso 0.5 1 calc R . P D 1
H0AB H 0.5602 0.2618 0.7602 0.054 Uiso 0.5 1 calc R . P D 1
C1A C 0.3887(11) 0.3943(8) 0.6489(9) 0.068(3) Uani 0.5 1 d . . P D 2
H1AA H 0.3285 0.4273 0.6784 0.102 Uiso 0.5 1 calc GR . P D 2
H1AB H 0.3715 0.3316 0.6609 0.102 Uiso 0.5 1 calc GR . P D 2
H1AC H 0.3970 0.4270 0.5837 0.102 Uiso 0.5 1 calc GR . P D 2
C1AA C 0.4791(7) 0.3296(5) 0.7863(6) 0.0493(19) Uani 0.5 1 d . . P D 2
H1AD H 0.4023 0.3443 0.8122 0.059 Uiso 0.5 1 calc R . P D 2
H1AE H 0.4896 0.2637 0.7913 0.059 Uiso 0.5 1 calc R . P D 2
C1B C 0.5484(9) 0.3900(7) 0.5895(6) 0.058(2) Uani 0.5 1 d . . P D 1
H1BA H 0.5016 0.4326 0.5451 0.087 Uiso 0.5 1 calc GR . P D 1
H1BB H 0.5539 0.3277 0.5864 0.087 Uiso 0.5 1 calc GR . P D 1
H1BC H 0.6224 0.4101 0.5763 0.087 Uiso 0.5 1 calc GR . P D 1
C1C C 0.5898(8) 0.3454(6) 0.6417(7) 0.061(2) Uani 0.5 1 d . . P D 2
H1CA H 0.6034 0.3831 0.5781 0.092 Uiso 0.5 1 calc GR . P D 2
H1CB H 0.5735 0.2844 0.6461 0.092 Uiso 0.5 1 calc GR . P D 2
H1CC H 0.6556 0.3385 0.6711 0.092 Uiso 0.5 1 calc GR . P D 2
C1D C 0.3849(11) 0.3640(8) 0.7034(8) 0.061(3) Uani 0.5 1 d . . P D 1
H1DA H 0.3566 0.3535 0.7670 0.092 Uiso 0.5 1 calc GR . P D 1
H1DB H 0.3859 0.3073 0.6896 0.092 Uiso 0.5 1 calc GR . P D 1
H1DC H 0.3370 0.4137 0.6654 0.092 Uiso 0.5 1 calc GR . P D 1
O5 O 0.4917(4) 0.7402(4) 0.7467(4) 0.1236(17) Uani 1 1 d . . . . .
H5A H 0.4767 0.7407 0.8075 0.185 Uiso 1 1 d GR . . . .
H5B H 0.5030 0.8035 0.7143 0.185 Uiso 1 1 d GR . . . .
C11A C 0.0785(9) 1.0362(8) 0.6940(10) 0.049(2) Uani 0.310(8) 1 d D U P C 2
H11C H 0.0836 1.0396 0.7540 0.059 Uiso 0.310(8) 1 calc R . P C 2
H11D H 0.0144 1.0795 0.6693 0.059 Uiso 0.310(8) 1 calc R . P C 2
C13A C 0.0120(17) 0.9226(14) 0.6358(12) 0.064(3) Uani 0.310(8) 1 d D U P C 2
H13D H 0.0520 0.9499 0.5759 0.096 Uiso 0.310(8) 1 calc GR . P C 2
H13E H -0.0654 0.9501 0.6369 0.096 Uiso 0.310(8) 1 calc GR . P C 2
H13F H 0.0154 0.8559 0.6495 0.096 Uiso 0.310(8) 1 calc GR . P C 2
C12A C -0.0069(14) 0.9077(12) 0.8011(11) 0.063(3) Uani 0.310(8) 1 d D U P C 2
H12D H -0.0194 0.8431 0.8170 0.095 Uiso 0.310(8) 1 calc GR . P C 2
H12E H -0.0782 0.9463 0.8007 0.095 Uiso 0.310(8) 1 calc GR . P C 2
H12F H 0.0344 0.9137 0.8456 0.095 Uiso 0.310(8) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 O3 1.969(2) . ?
Cu3 O4 1.900(3) . ?
Cu3 N3 2.063(3) . ?
Cu3 N4 2.326(3) . ?
Cu3 N8 2.052(3) . ?
Cu1 O2 1.975(2) . ?
Cu1 O1 1.897(3) . ?
Cu1 N5 2.016(3) . ?
Cu1 N1 2.044(3) . ?
Cu1 N2 2.296(3) . ?
Cu2 O2 1.943(2) . ?
Cu2 O3 1.929(2) . ?
Cu2 N5 1.981(3) . ?
Cu2 N8 1.983(3) . ?
Cu2 O5 2.614(4) . ?
O2 C20 1.351(4) . ?
O3 C23 1.367(4) . ?
O1 C1 1.338(4) . ?
O4 C38 1.350(5) . ?
N3 C31 1.495(5) . ?
N3 C32 1.489(5) . ?
N3 C36 1.502(5) . ?
N5 N6 1.210(4) . ?
N4 C0AA 1.449(8) . ?
N4 C1A 1.498(12) . ?
N4 C1AA 1.514(8) . ?
N4 C1B 1.524(8) . ?
N4 C1C 1.416(9) . ?
N4 C1D 1.425(12) . ?
N8 N9 1.219(4) . ?
N1 C14 1.506(5) . ?
N1 C9 1.494(5) . ?
N1 C10 1.489(4) . ?
N2 C11 1.509(7) . ?
N2 C13 1.475(7) . ?
N2 C12 1.433(7) . ?
N2 C11A 1.460(12) . ?
N2 C13A 1.426(14) . ?
N2 C12A 1.570(14) . ?
N9 N10 1.135(5) . ?
N6 N7 1.137(5) . ?
C23 C28 1.398(6) . ?
C23 C24 1.396(6) . ?
C20 C15 1.399(6) . ?
C20 C19 1.395(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C28 1.496(6) . ?
C28 C27 1.399(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.489(6) . ?
C15 C16 1.394(6) . ?
C24 C25 1.402(6) . ?
C24 C30 1.502(6) . ?
C38 C37 1.392(6) . ?
C38 C39 1.399(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C6 1.501(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C32 C0AA 1.523(8) . ?
C32 C1AA 1.464(9) . ?
C1 C6 1.400(5) . ?
C1 C2 1.402(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C11 1.452(7) . ?
C10 C11A 1.551(12) . ?
C37 C36 1.498(6) . ?
C37 C42 1.387(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C17 1.372(8) . ?
C17 C18 1.372(8) . ?
C17 C21 1.515(7) . ?
C19 C18 1.407(6) . ?
C19 C22 1.494(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.379(7) . ?
C39 C40 1.377(7) . ?
C39 C44 1.513(7) . ?
C42 H42 0.9300 . ?
C42 C41 1.369(7) . ?
C18 H18 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.369(7) . ?
C4 C5 1.379(7) . ?
C4 C3 1.376(7) . ?
C4 C8 1.521(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C26 C29 1.523(6) . ?
O7 H7 0.8200 . ?
O7 C46 1.353(8) . ?
C2 C7 1.510(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.369(8) . ?
C41 C43 1.534(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1AA H1AD 0.9700 . ?
C1AA H1AE 0.9700 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
O5 H5A 0.9387 . ?
O5 H5B 0.9409 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 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
O3 Cu3 N3 93.33(11) . . ?
O3 Cu3 N4 95.69(11) . . ?
O3 Cu3 N8 76.19(11) . . ?
O4 Cu3 O3 162.14(11) . . ?
O4 Cu3 N3 95.49(12) . . ?
O4 Cu3 N4 100.91(12) . . ?
O4 Cu3 N8 90.19(12) . . ?
N3 Cu3 N4 81.91(11) . . ?
N8 Cu3 N3 158.31(11) . . ?
N8 Cu3 N4 117.58(12) . . ?
O2 Cu1 N5 76.67(11) . . ?
O2 Cu1 N1 94.08(12) . . ?
O2 Cu1 N2 97.06(12) . . ?
O1 Cu1 O2 156.51(11) . . ?
O1 Cu1 N5 89.72(12) . . ?
O1 Cu1 N1 96.11(12) . . ?
O1 Cu1 N2 105.14(13) . . ?
N5 Cu1 N1 167.63(12) . . ?
N5 Cu1 N2 106.11(13) . . ?
N1 Cu1 N2 82.94(12) . . ?
O2 Cu2 N5 78.23(11) . . ?
O2 Cu2 N8 102.46(11) . . ?
O2 Cu2 O5 92.17(16) . . ?
O3 Cu2 O2 168.12(12) . . ?
O3 Cu2 N5 101.99(11) . . ?
O3 Cu2 N8 78.73(11) . . ?
O3 Cu2 O5 99.71(16) . . ?
N5 Cu2 N8 173.27(14) . . ?
N5 Cu2 O5 89.21(15) . . ?
N8 Cu2 O5 84.08(14) . . ?
Cu2 O2 Cu1 97.28(11) . . ?
C20 O2 Cu1 127.4(2) . . ?
C20 O2 Cu2 132.8(2) . . ?
Cu2 O3 Cu3 98.81(11) . . ?
C23 O3 Cu3 127.9(2) . . ?
C23 O3 Cu2 125.7(2) . . ?
C1 O1 Cu1 123.5(2) . . ?
C38 O4 Cu3 122.0(2) . . ?
C31 N3 Cu3 108.7(2) . . ?
C31 N3 C36 107.0(3) . . ?
C32 N3 Cu3 111.4(2) . . ?
C32 N3 C31 110.7(3) . . ?
C32 N3 C36 110.9(3) . . ?
C36 N3 Cu3 108.0(2) . . ?
Cu2 N5 Cu1 94.72(13) . . ?
N6 N5 Cu1 122.1(3) . . ?
N6 N5 Cu2 130.3(3) . . ?
C0AA N4 Cu3 101.7(3) . . ?
C0AA N4 C1B 106.1(5) . . ?
C1A N4 Cu3 110.0(5) . . ?
C1A N4 C1AA 105.5(6) . . ?
C1AA N4 Cu3 100.0(3) . . ?
C1B N4 Cu3 109.4(4) . . ?
C1C N4 Cu3 119.4(4) . . ?
C1C N4 C1A 112.1(7) . . ?
C1C N4 C1AA 108.2(5) . . ?
C1D N4 Cu3 115.1(5) . . ?
C1D N4 C0AA 114.7(6) . . ?
C1D N4 C1B 109.2(6) . . ?
Cu2 N8 Cu3 94.32(12) . . ?
N9 N8 Cu3 122.8(3) . . ?
N9 N8 Cu2 122.2(2) . . ?
C14 N1 Cu1 108.3(2) . . ?
C9 N1 Cu1 108.7(2) . . ?
C9 N1 C14 106.7(3) . . ?
C10 N1 Cu1 110.7(2) . . ?
C10 N1 C14 111.6(3) . . ?
C10 N1 C9 110.5(3) . . ?
C11 N2 Cu1 100.3(3) . . ?
C13 N2 Cu1 111.1(4) . . ?
C13 N2 C11 107.3(5) . . ?
C12 N2 Cu1 114.5(4) . . ?
C12 N2 C11 113.2(5) . . ?
C12 N2 C13 109.9(5) . . ?
C11A N2 Cu1 100.4(5) . . ?
C11A N2 C12A 101.3(8) . . ?
C13A N2 Cu1 117.8(9) . . ?
C13A N2 C11A 120.9(10) . . ?
C13A N2 C12A 112.0(11) . . ?
C12A N2 Cu1 101.5(7) . . ?
N10 N9 N8 177.0(4) . . ?
N7 N6 N5 176.7(5) . . ?
O3 C23 C28 119.1(4) . . ?
O3 C23 C24 119.3(4) . . ?
C24 C23 C28 121.5(3) . . ?
O2 C20 C15 119.2(4) . . ?
O2 C20 C19 120.7(4) . . ?
C19 C20 C15 120.0(4) . . ?
N3 C31 H31A 108.4 . . ?
N3 C31 H31B 108.4 . . ?
N3 C31 C28 115.6(3) . . ?
H31A C31 H31B 107.4 . . ?
C28 C31 H31A 108.4 . . ?
C28 C31 H31B 108.4 . . ?
C23 C28 C31 121.0(3) . . ?
C23 C28 C27 118.2(4) . . ?
C27 C28 C31 120.7(4) . . ?
N1 C14 H14A 108.1 . . ?
N1 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 N1 116.8(3) . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C20 C15 C14 119.8(3) . . ?
C16 C15 C20 119.3(4) . . ?
C16 C15 C14 120.7(4) . . ?
C23 C24 C25 117.3(4) . . ?
C23 C24 C30 121.3(4) . . ?
C25 C24 C30 121.4(4) . . ?
O4 C38 C37 120.6(4) . . ?
O4 C38 C39 120.0(4) . . ?
C37 C38 C39 119.4(4) . . ?
N1 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
N1 C9 C6 115.1(3) . . ?
H9A C9 H9B 107.5 . . ?
C6 C9 H9A 108.5 . . ?
C6 C9 H9B 108.5 . . ?
N3 C32 H32A 109.0 . . ?
N3 C32 H32B 109.0 . . ?
N3 C32 H32C 108.7 . . ?
N3 C32 H32D 108.7 . . ?
N3 C32 C0AA 112.8(4) . . ?
H32A C32 H32B 107.8 . . ?
H32C C32 H32D 107.6 . . ?
C0AA C32 H32A 109.0 . . ?
C0AA C32 H32B 109.0 . . ?
C1AA C32 N3 114.4(4) . . ?
C1AA C32 H32C 108.7 . . ?
C1AA C32 H32D 108.7 . . ?
O1 C1 C6 120.8(4) . . ?
O1 C1 C2 119.7(4) . . ?
C6 C1 C2 119.5(4) . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
N1 C10 H10C 109.1 . . ?
N1 C10 H10D 109.1 . . ?
N1 C10 C11A 112.4(5) . . ?
H10A C10 H10B 107.7 . . ?
H10C C10 H10D 107.9 . . ?
C11 C10 N1 113.9(4) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C11A C10 H10C 109.1 . . ?
C11A C10 H10D 109.1 . . ?
C38 C37 C36 118.9(4) . . ?
C42 C37 C38 118.7(4) . . ?
C42 C37 C36 122.4(4) . . ?
N3 C36 H36A 108.8 . . ?
N3 C36 H36B 108.8 . . ?
C37 C36 N3 113.8(3) . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(5) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C21 120.6(6) . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C21 121.7(6) . . ?
C20 C19 C18 117.7(5) . . ?
C20 C19 C22 120.8(4) . . ?
C18 C19 C22 121.5(5) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C38 C39 C44 119.2(4) . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 C44 121.6(5) . . ?
C37 C42 H42 118.7 . . ?
C41 C42 C37 122.6(5) . . ?
C41 C42 H42 118.7 . . ?
C17 C18 C19 123.1(5) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.5(4) . . ?
C26 C25 H25 118.7 . . ?
C5 C4 C8 122.0(5) . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C8 120.0(5) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C9 119.0(3) . . ?
C5 C6 C9 121.7(4) . . ?
C5 C6 C1 119.3(4) . . ?
C4 C3 H3 118.6 . . ?
C4 C3 C2 122.8(5) . . ?
C2 C3 H3 118.6 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C26 C29 120.5(5) . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 C29 120.6(5) . . ?
C46 O7 H7 109.5 . . ?
C1 C2 C7 120.2(4) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 121.1(4) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C39 C40 H40 118.8 . . ?
C41 C40 C39 122.4(5) . . ?
C41 C40 H40 118.8 . . ?
C42 C41 C40 117.8(5) . . ?
C42 C41 C43 121.2(6) . . ?
C40 C41 C43 121.0(5) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C10 C11 N2 112.0(5) . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C46 H46A 109.5 . . ?
O7 C46 H46B 109.5 . . ?
O7 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C0AA C32 111.6(5) . . ?
N4 C0AA H0AA 109.3 . . ?
N4 C0AA H0AB 109.3 . . ?
C32 C0AA H0AA 109.3 . . ?
C32 C0AA H0AB 109.3 . . ?
H0AA C0AA H0AB 108.0 . . ?
N4 C1A H1AA 109.5 . . ?
N4 C1A H1AB 109.5 . . ?
N4 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N4 C1AA H1AD 109.4 . . ?
N4 C1AA H1AE 109.4 . . ?
C32 C1AA N4 111.2(6) . . ?
C32 C1AA H1AD 109.4 . . ?
C32 C1AA H1AE 109.4 . . ?
H1AD C1AA H1AE 108.0 . . ?
N4 C1B H1BA 109.5 . . ?
N4 C1B H1BB 109.5 . . ?
N4 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N4 C1C H1CA 109.5 . . ?
N4 C1C H1CB 109.5 . . ?
N4 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N4 C1D H1DA 109.5 . . ?
N4 C1D H1DB 109.5 . . ?
N4 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
Cu2 O5 H5A 112.8 . . ?
Cu2 O5 H5B 112.9 . . ?
H5A O5 H5B 101.0 . . ?
N2 C11A C10 109.2(8) . . ?
N2 C11A H11C 109.8 . . ?
N2 C11A H11D 109.8 . . ?
C10 C11A H11C 109.8 . . ?
C10 C11A H11D 109.8 . . ?
H11C C11A H11D 108.3 . . ?
N2 C13A H13D 109.5 . . ?
N2 C13A H13E 109.5 . . ?
N2 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N2 C12A H12D 109.5 . . ?
N2 C12A H12E 109.5 . . ?
N2 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1835697'
_audit_update_record             
;
2018-05-28 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;
_audit_creation_date             2018-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H68 Cu3 N10 O4, 2(C H4 O), H2 O'
_chemical_formula_sum            'C50 H78 Cu3 N10 O7'
_chemical_formula_weight         1121.84
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.606(3)
_cell_length_b                   19.878(4)
_cell_length_c                   19.445(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.238(3)
_cell_angle_gamma                90
_cell_volume                     5641.3(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39801
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.219
_cell_measurement_theta_min      1.395
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39801
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.219
_diffrn_reflns_theta_max         25.219
_diffrn_reflns_theta_min         1.395
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       OMEGA-SCAN
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6429
_reflns_number_total             10061
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'BRUKER APEX-II'
_computing_data_collection       'BRUKER APEX-II'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         10061
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1212
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5A
 0.96 with sigma of 0.02
 O5-H5B
 0.96 with sigma of 0.02
 O6-H6
 0.9 with sigma of 0.02
 Cu3-N4 \\sim Cu3-N4A
 with sigma of 0.02
 N4-C37 \\sim N4A-C37A
 with sigma of 0.02
 N4-C35 \\sim N4A-C35A
 with sigma of 0.02
 N4-C34 \\sim N4A-C34A
 with sigma of 0.02
 C33-C34 \\sim C33-C34A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 Cu3-C37 \\sim Cu3-C37A
 with sigma of 0.04
 Cu3-C35 \\sim Cu3-C35A
 with sigma of 0.04
 Cu3-C34 \\sim Cu3-C34A
 with sigma of 0.04
 N4-C33 \\sim N4A-C33
 with sigma of 0.04
 N4-C36 \\sim N4A-C36A
 with sigma of 0.04
 N4-C38 \\sim N4A-C38A
 with sigma of 0.04
 C37-C35 \\sim C37A-C35A
 with sigma of 0.04
 C37-C34 \\sim C37A-C34A
 with sigma of 0.04
 C35-C34 \\sim C35A-C34A
 with sigma of 0.04
 Cu1-N2 \\sim Cu1-N2A
 with sigma of 0.02
 N2-C14 \\sim N2A-C14A
 with sigma of 0.02
 N2-C12 \\sim N2A-C12A
 with sigma of 0.02
 N2-C11 \\sim N2A-C11A
 with sigma of 0.02
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C14-C15 \\sim C14A-C15A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 Cu1-C14 \\sim Cu1-C14A
 with sigma of 0.04
 Cu1-C12 \\sim Cu1-C12A
 with sigma of 0.04
 Cu1-C11 \\sim Cu1-C11A
 with sigma of 0.04
 N2-C10 \\sim N2A-C10
 with sigma of 0.04
 N2-C15 \\sim N2A-C15A
 with sigma of 0.04
 N2-C13 \\sim N2A-C13A
 with sigma of 0.04
 C14-C12 \\sim C14A-C12A
 with sigma of 0.04
 C14-C11 \\sim C14A-C11A
 with sigma of 0.04
 C12-C11 \\sim C12A-C11A
 with sigma of 0.04
3. Rigid bond restraints
 C34, C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C36: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of
0.009 and sigma for terminal atoms of 0.018
5. Rigid body (RIGU) restrains
 N4A, C37A, C35A, C34A, C36A, C38A, C33
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C10, N2A, C14A, C12A, C15A, C11A, C13A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(H33C)=Sof(H33D)=Sof(N4A)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C35A)=
 Sof(H35C)=Sof(H35D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C36A)=Sof(H36D)=
 Sof(H36E)=Sof(H36F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(N4)=Sof(H33A)=Sof(H33B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(H10C)=Sof(H10D)=Sof(N2A)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C12A)=
 Sof(H12C)=Sof(H12D)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C11A)=
 Sof(H11C)=Sof(H11D)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(2)
 Sof(N2)=Sof(H10A)=Sof(H10B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C11)=Sof(H11A)=Sof(H11B)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(2)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C32(H32A,H32B), C9(H9A,H9B), C10(H10A,H10B), C10(H10C,H10D),
 C33(H33A,H33B), C33(H33C,H33D), C39(H39A,H39B), C14(H14A,H14B), C12(H12A,H12B),
  C37(H37A,H37B), C11(H11A,H11B), C35(H35A,H35B), C34(H34A,H34B), C37A(H37C,
 H37D), C35A(H35C,H35D), C34A(H34C,H34D), C14A(H14C,H14D), C12A(H12C,H12D),
 C11A(H11C,H11D)
7.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C5(H5), C43(H43), C20(H20), C3(H3), C28(H28), C26(H26), C41(H41)
7.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C45(H45A,H45B,H45C), C22(H22A,H22B,H22C), C7(H7A,H7B,
 H7C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C13(H13A,H13B,H13C), C49(H49A,
 H49B,H49C), C30(H30A,H30B,H30C), C8(H8A,H8B,H8C), C46(H46A,H46B,H46C),
 C36(H36A,H36B,H36C), C48(H48A,H48B,H48C), C38(H38A,H38B,H38C), C36A(H36D,H36E,
 H36F), C38A(H38D,H38E,H38F), C15A(H15D,H15E,H15F), C13A(H13D,H13E,H13F)
7.d Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.83602(3) 0.36596(2) 0.66786(2) 0.04237(14) Uani 1 1 d D . . . .
Cu2 Cu 0.72113(3) 0.48036(2) 0.70516(2) 0.04562(14) Uani 1 1 d . . . . .
Cu3 Cu 0.63479(3) 0.61159(2) 0.67520(2) 0.04591(14) Uani 1 1 d D . . . .
O2 O 0.83318(16) 0.43811(12) 0.73778(12) 0.0494(6) Uani 1 1 d . . . . .
O1 O 0.81332(16) 0.32171(13) 0.58188(12) 0.0514(7) Uani 1 1 d . . . . .
O3 O 0.60038(16) 0.51779(12) 0.69259(13) 0.0501(6) Uani 1 1 d . . . . .
O4 O 0.70780(17) 0.68485(13) 0.64655(13) 0.0562(7) Uani 1 1 d . . . . .
N1 N 0.97294(19) 0.37511(14) 0.65760(15) 0.0447(7) Uani 1 1 d . . . . .
N3 N 0.5338(2) 0.62421(15) 0.60166(15) 0.0472(8) Uani 1 1 d . . . . .
N8 N 0.7413(2) 0.57486(16) 0.73152(17) 0.0544(9) Uani 1 1 d . . . . .
N5 N 0.7026(2) 0.38639(16) 0.67351(16) 0.0508(8) Uani 1 1 d . . . . .
N2 N 0.8773(3) 0.2735(2) 0.73371(19) 0.0461(12) Uani 0.853(6) 1 d D . P A 1
N9 N 0.8066(3) 0.60609(18) 0.75055(18) 0.0642(10) Uani 1 1 d . . . . .
N6 N 0.6450(2) 0.36382(18) 0.63495(19) 0.0615(9) Uani 1 1 d . . . . .
C1 C 0.8745(3) 0.28119(19) 0.55424(17) 0.0467(9) Uani 1 1 d . . . . .
C50 C 0.9049(3) 0.46304(18) 0.77594(19) 0.0477(10) Uani 1 1 d . . . . .
C47 C 0.6723(3) 0.7397(2) 0.6165(2) 0.0518(10) Uani 1 1 d . . . . .
O7 O 0.7480(3) 0.40908(19) 0.48912(17) 0.1058(13) Uani 1 1 d . . . . .
H7 H 0.7629 0.3792 0.5164 0.159 Uiso 1 1 calc GR . . . .
C2 C 0.8469(3) 0.2204(2) 0.52393(18) 0.0525(10) Uani 1 1 d . . . . .
C24 C 0.5197(2) 0.48774(19) 0.6766(2) 0.0478(10) Uani 1 1 d . . . . .
O6 O 0.8407(3) 0.6287(2) 0.5734(2) 0.1003(11) Uani 1 1 d D . . . .
C44 C 0.7070(3) 0.8028(2) 0.6341(2) 0.0590(11) Uani 1 1 d . . . . .
C6 C 0.9667(3) 0.2987(2) 0.55576(18) 0.0514(10) Uani 1 1 d . . . . .
C16 C 1.0000(3) 0.44549(18) 0.67471(19) 0.0517(10) Uani 1 1 d . . . . .
H16A H 0.9629 0.4758 0.6462 0.062 Uiso 1 1 calc R . . . .
H16B H 1.0634 0.4519 0.6630 0.062 Uiso 1 1 calc R . . . .
C25 C 0.4836(3) 0.4402(2) 0.7202(2) 0.0572(11) Uani 1 1 d . . . . .
C17 C 0.9904(3) 0.46463(18) 0.7481(2) 0.0503(10) Uani 1 1 d . . . . .
C32 C 0.5111(3) 0.55793(19) 0.56987(19) 0.0521(10) Uani 1 1 d . . . . .
H32A H 0.5665 0.5392 0.5517 0.063 Uiso 1 1 calc R . . . .
H32B H 0.4682 0.5653 0.5312 0.063 Uiso 1 1 calc R . . . .
C40 C 0.6013(3) 0.7347(2) 0.56675(19) 0.0559(10) Uani 1 1 d . . . . .
N4 N 0.5374(4) 0.6687(3) 0.7468(2) 0.0541(16) Uani 0.713(6) 1 d D . P B 1
C9 C 0.9944(3) 0.3657(2) 0.58332(19) 0.0537(10) Uani 1 1 d . . . . .
H9A H 0.9632 0.4004 0.5562 0.064 Uiso 1 1 calc R . . . .
H9B H 1.0597 0.3714 0.5783 0.064 Uiso 1 1 calc R . . . .
C21 C 0.8933(3) 0.48298(19) 0.8441(2) 0.0565(11) Uani 1 1 d . . . . .
C10 C 1.0231(2) 0.32658(19) 0.7026(2) 0.0533(10) Uani 1 1 d D U . . .
H10A H 1.0363 0.3475 0.7470 0.064 Uiso 0.853(6) 1 calc R . P A 1
H10B H 1.0811 0.3160 0.6826 0.064 Uiso 0.853(6) 1 calc R . P A 1
H10C H 1.0349 0.2867 0.6757 0.064 Uiso 0.147(6) 1 calc R . P A 2
H10D H 1.0820 0.3462 0.7159 0.064 Uiso 0.147(6) 1 calc R . P A 2
C29 C 0.4709(3) 0.50705(19) 0.6164(2) 0.0490(10) Uani 1 1 d . . . . .
C18 C 1.0651(3) 0.48530(19) 0.7885(2) 0.0590(11) Uani 1 1 d . . . . .
H18 H 1.1227 0.4859 0.7698 0.071 Uiso 1 1 calc R . . . .
O5 O 0.7670(3) 0.5061(2) 0.59168(19) 0.1034(13) Uani 1 1 d D . . . .
C5 C 1.0297(3) 0.2552(2) 0.5285(2) 0.0635(12) Uani 1 1 d . . . . .
H5 H 1.0913 0.2671 0.5299 0.076 Uiso 1 1 calc R . . . .
C43 C 0.6690(3) 0.8584(2) 0.6021(2) 0.0712(13) Uani 1 1 d . . . . .
H43 H 0.6927 0.9005 0.6135 0.085 Uiso 1 1 calc R . . . .
C20 C 0.9716(3) 0.5041(2) 0.8812(2) 0.0646(12) Uani 1 1 d . . . . .
H20 H 0.9652 0.5184 0.9263 0.077 Uiso 1 1 calc R . . . .
C33 C 0.4536(3) 0.6549(2) 0.6315(2) 0.0621(11) Uani 1 1 d D U . . .
H33A H 0.4126 0.6196 0.6458 0.074 Uiso 0.713(6) 1 calc R . P B 1
H33B H 0.4212 0.6815 0.5965 0.074 Uiso 0.713(6) 1 calc R . P B 1
H33C H 0.4622 0.7033 0.6310 0.074 Uiso 0.287(6) 1 calc R . P B 2
H33D H 0.4010 0.6451 0.6012 0.074 Uiso 0.287(6) 1 calc R . P B 2
C19 C 1.0565(3) 0.5050(2) 0.8554(2) 0.0675(13) Uani 1 1 d . . . . .
C3 C 0.9126(3) 0.1799(2) 0.4973(2) 0.0658(12) Uani 1 1 d . . . . .
H3 H 0.8939 0.1399 0.4764 0.079 Uiso 1 1 calc R . . . .
C39 C 0.5696(3) 0.6664(2) 0.5453(2) 0.0604(11) Uani 1 1 d . . . . .
H39A H 0.6203 0.6429 0.5253 0.072 Uiso 1 1 calc R . . . .
H39B H 0.5217 0.6713 0.5096 0.072 Uiso 1 1 calc R . . . .
C28 C 0.3879(3) 0.4771(2) 0.6008(2) 0.0599(11) Uani 1 1 d . . . . .
H28 H 0.3552 0.4901 0.5610 0.072 Uiso 1 1 calc R . . . .
C4 C 1.0039(4) 0.1948(2) 0.4995(2) 0.0693(13) Uani 1 1 d . . . . .
C14 C 0.8730(4) 0.2887(3) 0.8081(2) 0.0595(16) Uani 0.853(6) 1 d D . P A 1
H14A H 0.9083 0.3291 0.8183 0.071 Uiso 0.853(6) 1 calc R . P A 1
H14B H 0.9011 0.2520 0.8342 0.071 Uiso 0.853(6) 1 calc R . P A 1
C27 C 0.3520(3) 0.4287(2) 0.6418(3) 0.0668(12) Uani 1 1 d . . . . .
C26 C 0.4004(3) 0.4123(2) 0.7010(3) 0.0713(13) Uani 1 1 d . . . . .
H26 H 0.3756 0.3804 0.7300 0.086 Uiso 1 1 calc R . . . .
N10 N 0.8666(3) 0.6371(2) 0.7723(3) 0.1106(17) Uani 1 1 d . . . . .
C31 C 0.5328(3) 0.4201(2) 0.7858(2) 0.0805(15) Uani 1 1 d . . . . .
H31A H 0.4917 0.3960 0.8142 0.121 Uiso 1 1 calc GR . . . .
H31B H 0.5546 0.4596 0.8096 0.121 Uiso 1 1 calc GR . . . .
H31C H 0.5838 0.3918 0.7757 0.121 Uiso 1 1 calc GR . . . .
C41 C 0.5650(3) 0.7923(2) 0.5376(2) 0.0690(12) Uani 1 1 d . . . . .
H41 H 0.5164 0.7885 0.5055 0.083 Uiso 1 1 calc R . . . .
C42 C 0.5975(4) 0.8548(2) 0.5539(2) 0.0763(14) Uani 1 1 d . . . . .
C45 C 0.7848(3) 0.8085(2) 0.6859(2) 0.0737(13) Uani 1 1 d . . . . .
H45A H 0.8011 0.8550 0.6919 0.111 Uiso 1 1 calc GR . . . .
H45B H 0.8366 0.7840 0.6702 0.111 Uiso 1 1 calc GR . . . .
H45C H 0.7668 0.7902 0.7291 0.111 Uiso 1 1 calc GR . . . .
N7 N 0.5910(3) 0.3404(3) 0.5992(3) 0.1135(18) Uani 1 1 d . . . . .
C12 C 0.8198(4) 0.2153(2) 0.7140(2) 0.0604(15) Uani 0.853(6) 1 d D . P A 1
H12A H 0.8226 0.2093 0.6646 0.072 Uiso 0.853(6) 1 calc R . P A 1
H12B H 0.7569 0.2261 0.7237 0.072 Uiso 0.853(6) 1 calc R . P A 1
C22 C 0.8026(3) 0.4827(2) 0.8761(2) 0.0736(13) Uani 1 1 d . . . . .
H22A H 0.8112 0.4834 0.9253 0.110 Uiso 1 1 calc GR . . . .
H22B H 0.7696 0.4429 0.8624 0.110 Uiso 1 1 calc GR . . . .
H22C H 0.7685 0.5218 0.8613 0.110 Uiso 1 1 calc GR . . . .
C7 C 0.7477(3) 0.2016(2) 0.5218(2) 0.0774(14) Uani 1 1 d . . . . .
H7A H 0.7402 0.1575 0.5024 0.116 Uiso 1 1 calc GR . . . .
H7B H 0.7135 0.2335 0.4941 0.116 Uiso 1 1 calc GR . . . .
H7C H 0.7256 0.2019 0.5677 0.116 Uiso 1 1 calc GR . . . .
C37 C 0.4883(5) 0.6201(4) 0.7892(4) 0.063(2) Uani 0.713(6) 1 d D . P B 1
H37A H 0.5333 0.5946 0.8164 0.075 Uiso 0.713(6) 1 calc R . P B 1
H37B H 0.4563 0.5886 0.7587 0.075 Uiso 0.713(6) 1 calc R . P B 1
C15 C 0.7780(4) 0.2985(3) 0.8307(3) 0.0771(18) Uani 0.853(6) 1 d D . P A 1
H15A H 0.7472 0.3307 0.8012 0.116 Uiso 0.853(6) 1 calc GR . P A 1
H15B H 0.7798 0.3148 0.8772 0.116 Uiso 0.853(6) 1 calc GR . P A 1
H15C H 0.7458 0.2565 0.8283 0.116 Uiso 0.853(6) 1 calc GR . P A 1
C23 C 1.1394(3) 0.5272(3) 0.8992(3) 0.0953(17) Uani 1 1 d . . . . .
H23A H 1.1327 0.5737 0.9115 0.143 Uiso 1 1 calc GR . . . .
H23B H 1.1937 0.5218 0.8735 0.143 Uiso 1 1 calc GR . . . .
H23C H 1.1442 0.5003 0.9401 0.143 Uiso 1 1 calc GR . . . .
C11 C 0.9714(3) 0.2625(2) 0.7134(2) 0.0558(15) Uani 0.853(6) 1 d D . P A 1
H11A H 0.9703 0.2366 0.6711 0.067 Uiso 0.853(6) 1 calc R . P A 1
H11B H 1.0036 0.2362 0.7486 0.067 Uiso 0.853(6) 1 calc R . P A 1
C35 C 0.5794(7) 0.7228(5) 0.7879(5) 0.080(3) Uani 0.713(6) 1 d D U P B 1
H35A H 0.5319 0.7479 0.8102 0.097 Uiso 0.713(6) 1 calc R . P B 1
H35B H 0.6106 0.7535 0.7578 0.097 Uiso 0.713(6) 1 calc R . P B 1
C13 C 0.8436(6) 0.1491(3) 0.7481(4) 0.089(2) Uani 0.853(6) 1 d D . P A 1
H13A H 0.8016 0.1151 0.7315 0.133 Uiso 0.853(6) 1 calc GR . P A 1
H13B H 0.8395 0.1536 0.7970 0.133 Uiso 0.853(6) 1 calc GR . P A 1
H13C H 0.9049 0.1365 0.7374 0.133 Uiso 0.853(6) 1 calc GR . P A 1
C34 C 0.4776(4) 0.7000(3) 0.6934(3) 0.067(2) Uani 0.713(6) 1 d D U P B 1
H34A H 0.5074 0.7402 0.6771 0.080 Uiso 0.713(6) 1 calc R . P B 1
H34B H 0.4212 0.7138 0.7141 0.080 Uiso 0.713(6) 1 calc R . P B 1
C49 C 0.8000(4) 0.4046(3) 0.4327(3) 0.112(2) Uani 1 1 d . . . . .
H49A H 0.7715 0.4297 0.3955 0.168 Uiso 1 1 calc GR . . . .
H49B H 0.8053 0.3583 0.4194 0.168 Uiso 1 1 calc GR . . . .
H49C H 0.8599 0.4226 0.4434 0.168 Uiso 1 1 calc GR . . . .
C30 C 0.2615(3) 0.3956(3) 0.6215(3) 0.1044(19) Uani 1 1 d . . . . .
H30A H 0.2348 0.4179 0.5817 0.157 Uiso 1 1 calc GR . . . .
H30B H 0.2208 0.3989 0.6589 0.157 Uiso 1 1 calc GR . . . .
H30C H 0.2717 0.3491 0.6109 0.157 Uiso 1 1 calc GR . . . .
C8 C 1.0762(4) 0.1484(3) 0.4716(3) 0.117(2) Uani 1 1 d . . . . .
H8A H 1.0841 0.1102 0.5014 0.176 Uiso 1 1 calc GR . . . .
H8B H 1.1332 0.1722 0.4693 0.176 Uiso 1 1 calc GR . . . .
H8C H 1.0570 0.1335 0.4263 0.176 Uiso 1 1 calc GR . . . .
C46 C 0.5566(4) 0.9176(2) 0.5213(3) 0.118(2) Uani 1 1 d . . . . .
H46A H 0.5882 0.9281 0.4803 0.177 Uiso 1 1 calc GR . . . .
H46B H 0.5628 0.9544 0.5531 0.177 Uiso 1 1 calc GR . . . .
H46C H 0.4929 0.9101 0.5098 0.177 Uiso 1 1 calc GR . . . .
C36 C 0.6497(6) 0.6949(5) 0.8440(4) 0.107(3) Uani 0.713(6) 1 d D U P B 1
H36A H 0.6813 0.6569 0.8258 0.161 Uiso 0.713(6) 1 calc GR . P B 1
H36B H 0.6176 0.6814 0.8839 0.161 Uiso 0.713(6) 1 calc GR . P B 1
H36C H 0.6932 0.7294 0.8565 0.161 Uiso 0.713(6) 1 calc GR . P B 1
C48 C 0.9288(4) 0.6339(3) 0.6036(3) 0.118(2) Uani 1 1 d . . . . .
H48A H 0.9408 0.6798 0.6162 0.178 Uiso 1 1 calc GR . . . .
H48B H 0.9728 0.6193 0.5714 0.178 Uiso 1 1 calc GR . . . .
H48C H 0.9333 0.6060 0.6439 0.178 Uiso 1 1 calc GR . . . .
C38 C 0.4192(7) 0.6497(5) 0.8379(5) 0.099(3) Uani 0.713(6) 1 d D . P B 1
H38A H 0.3772 0.6784 0.8124 0.149 Uiso 0.713(6) 1 calc GR . P B 1
H38B H 0.4510 0.6755 0.8730 0.149 Uiso 0.713(6) 1 calc GR . P B 1
H38C H 0.3859 0.6140 0.8587 0.149 Uiso 0.713(6) 1 calc GR . P B 1
H5A H 0.786(3) 0.5482(14) 0.575(2) 0.101(18) Uiso 1 1 d D . . . .
H5B H 0.758(4) 0.479(2) 0.5526(19) 0.14(2) Uiso 1 1 d D . . . .
H6 H 0.793(4) 0.647(4) 0.597(3) 0.20(4) Uiso 1 1 d D . . . .
N4A N 0.5114(9) 0.6443(8) 0.7448(7) 0.061(3) Uani 0.287(6) 1 d D U P B 2
C37A C 0.5042(14) 0.5998(10) 0.8059(10) 0.063(3) Uani 0.287(6) 1 d D U P B 2
H37C H 0.5600 0.6035 0.8343 0.076 Uiso 0.287(6) 1 calc R . P B 2
H37D H 0.4987 0.5535 0.7906 0.076 Uiso 0.287(6) 1 calc R . P B 2
C35A C 0.5202(12) 0.7151(7) 0.7630(9) 0.067(4) Uani 0.287(6) 1 d D U P B 2
H35C H 0.4673 0.7293 0.7879 0.080 Uiso 0.287(6) 1 calc R . P B 2
H35D H 0.5230 0.7421 0.7216 0.080 Uiso 0.287(6) 1 calc R . P B 2
C34A C 0.4308(8) 0.6365(7) 0.6990(6) 0.059(3) Uani 0.287(6) 1 d D U P B 2
H34C H 0.4100 0.5902 0.6995 0.071 Uiso 0.287(6) 1 calc R . P B 2
H34D H 0.3816 0.6649 0.7144 0.071 Uiso 0.287(6) 1 calc R . P B 2
C36A C 0.6067(17) 0.7250(13) 0.8074(15) 0.080(7) Uani 0.287(6) 1 d D U P B 2
H36D H 0.6578 0.7316 0.7785 0.120 Uiso 0.287(6) 1 calc GR . P B 2
H36E H 0.6174 0.6859 0.8356 0.120 Uiso 0.287(6) 1 calc GR . P B 2
H36F H 0.5999 0.7637 0.8363 0.120 Uiso 0.287(6) 1 calc GR . P B 2
C38A C 0.4216(19) 0.6172(13) 0.8497(15) 0.096(9) Uani 0.287(6) 1 d D U P B 2
H38D H 0.3661 0.6139 0.8218 0.145 Uiso 0.287(6) 1 calc GR . P B 2
H38E H 0.4282 0.6623 0.8669 0.145 Uiso 0.287(6) 1 calc GR . P B 2
H38F H 0.4192 0.5864 0.8876 0.145 Uiso 0.287(6) 1 calc GR . P B 2
N2A N 0.8832(12) 0.2872(10) 0.7505(11) 0.047(4) Uani 0.147(6) 1 d D U P A 2
C14A C 0.8342(16) 0.2940(18) 0.8150(12) 0.046(5) Uani 0.147(6) 1 d D U P A 2
H14C H 0.8637 0.2651 0.8494 0.055 Uiso 0.147(6) 1 calc R . P A 2
H14D H 0.8410 0.3400 0.8311 0.055 Uiso 0.147(6) 1 calc R . P A 2
C12A C 0.880(2) 0.2206(11) 0.7190(12) 0.049(4) Uani 0.147(6) 1 d D U P A 2
H12C H 0.9268 0.2190 0.6847 0.059 Uiso 0.147(6) 1 calc R . P A 2
H12D H 0.8214 0.2156 0.6947 0.059 Uiso 0.147(6) 1 calc R . P A 2
C15A C 0.7358(15) 0.278(2) 0.8107(16) 0.067(9) Uani 0.147(6) 1 d D U P A 2
H15D H 0.7058 0.3046 0.7756 0.100 Uiso 0.147(6) 1 calc GR . P A 2
H15E H 0.7093 0.2866 0.8541 0.100 Uiso 0.147(6) 1 calc GR . P A 2
H15F H 0.7280 0.2309 0.7995 0.100 Uiso 0.147(6) 1 calc GR . P A 2
C11A C 0.9801(11) 0.3061(11) 0.7636(9) 0.046(4) Uani 0.147(6) 1 d D U P A 2
H11C H 0.9834 0.3425 0.7968 0.055 Uiso 0.147(6) 1 calc R . P A 2
H11D H 1.0130 0.2680 0.7835 0.055 Uiso 0.147(6) 1 calc R . P A 2
C13A C 0.894(3) 0.1602(13) 0.766(2) 0.082(14) Uani 0.147(6) 1 d D U P A 2
H13D H 0.8918 0.1198 0.7390 0.123 Uiso 0.147(6) 1 calc GR . P A 2
H13E H 0.8468 0.1593 0.7987 0.123 Uiso 0.147(6) 1 calc GR . P A 2
H13F H 0.9528 0.1635 0.7898 0.123 Uiso 0.147(6) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.978(2) . ?
Cu1 O1 1.907(2) . ?
Cu1 N1 2.026(3) . ?
Cu1 N5 1.997(3) . ?
Cu2 O2 1.925(2) . ?
Cu2 O3 1.921(2) . ?
Cu2 N8 1.966(3) . ?
Cu2 N5 1.982(3) . ?
Cu3 O3 1.964(2) . ?
Cu3 O4 1.901(3) . ?
Cu3 N3 2.029(3) . ?
Cu3 N8 2.005(3) . ?
O2 C50 1.354(4) . ?
O1 C1 1.332(4) . ?
O3 C24 1.346(4) . ?
O4 C47 1.334(4) . ?
N1 C16 1.488(4) . ?
N1 C9 1.501(5) . ?
N1 C10 1.477(4) . ?
N3 C32 1.487(4) . ?
N3 C33 1.462(5) . ?
N3 C39 1.491(5) . ?
N8 N9 1.185(4) . ?
N5 N6 1.193(4) . ?
N2 C14 1.481(5) . ?
N2 C12 1.472(5) . ?
N2 C11 1.461(5) . ?
N9 N10 1.139(5) . ?
N6 N7 1.132(5) . ?
C1 C2 1.397(5) . ?
C1 C6 1.389(5) . ?
C50 C17 1.381(5) . ?
C50 C21 1.400(5) . ?
C47 C44 1.390(5) . ?
C47 C40 1.394(5) . ?
O7 H7 0.8200 . ?
O7 C49 1.362(6) . ?
C2 C3 1.370(6) . ?
C2 C7 1.496(5) . ?
C24 C25 1.387(5) . ?
C24 C29 1.401(5) . ?
O6 C48 1.397(7) . ?
O6 H6 0.92(2) . ?
C44 C43 1.374(6) . ?
C44 C45 1.494(5) . ?
C6 C9 1.486(5) . ?
C6 C5 1.385(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.489(5) . ?
C25 C26 1.373(6) . ?
C25 C31 1.495(5) . ?
C17 C18 1.381(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C29 1.492(5) . ?
C40 C39 1.489(5) . ?
C40 C41 1.374(5) . ?
N4 C37 1.475(7) . ?
N4 C35 1.460(9) . ?
N4 C34 1.468(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C21 C20 1.392(6) . ?
C21 C22 1.485(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C11 1.499(6) . ?
C10 C11A 1.423(16) . ?
C29 C28 1.373(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(6) . ?
O5 H5A 0.944(19) . ?
O5 H5B 0.94(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.377(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.355(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 C34 1.530(7) . ?
C33 C34A 1.414(12) . ?
C19 C23 1.518(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.368(6) . ?
C4 C8 1.518(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.485(7) . ?
C27 C26 1.368(6) . ?
C27 C30 1.514(6) . ?
C26 H26 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.363(6) . ?
C42 C46 1.512(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.508(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.529(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.570(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N4A C37A 1.488(15) . ?
N4A C35A 1.456(16) . ?
N4A C34A 1.457(14) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C37A C38A 1.543(16) . ?
C35A H35C 0.9700 . ?
C35A H35D 0.9700 . ?
C35A C36A 1.516(18) . ?
C34A H34C 0.9700 . ?
C34A H34D 0.9700 . ?
C36A H36D 0.9600 . ?
C36A H36E 0.9600 . ?
C36A H36F 0.9600 . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
N2A C14A 1.475(17) . ?
N2A C12A 1.460(17) . ?
N2A C11A 1.476(17) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C14A C15A 1.474(19) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.516(18) . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 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
O2 Cu1 N1 92.86(11) . . ?
O2 Cu1 N5 76.59(11) . . ?
O1 Cu1 O2 158.39(10) . . ?
O1 Cu1 N1 95.37(11) . . ?
O1 Cu1 N5 90.31(12) . . ?
N5 Cu1 N1 162.95(12) . . ?
O2 Cu2 N8 102.36(12) . . ?
O2 Cu2 N5 78.16(11) . . ?
O3 Cu2 O2 167.29(11) . . ?
O3 Cu2 N8 77.93(12) . . ?
O3 Cu2 N5 102.25(12) . . ?
N8 Cu2 N5 176.93(14) . . ?
O3 Cu3 N3 93.14(11) . . ?
O3 Cu3 N8 76.03(12) . . ?
O4 Cu3 O3 158.12(11) . . ?
O4 Cu3 N3 95.70(11) . . ?
O4 Cu3 N8 90.39(13) . . ?
N8 Cu3 N3 163.14(13) . . ?
Cu2 O2 Cu1 97.49(10) . . ?
C50 O2 Cu1 127.3(2) . . ?
C50 O2 Cu2 130.6(2) . . ?
C1 O1 Cu1 122.4(2) . . ?
Cu2 O3 Cu3 98.61(11) . . ?
C24 O3 Cu2 130.4(2) . . ?
C24 O3 Cu3 127.5(2) . . ?
C47 O4 Cu3 122.8(2) . . ?
C16 N1 Cu1 108.5(2) . . ?
C16 N1 C9 105.6(3) . . ?
C9 N1 Cu1 109.1(2) . . ?
C10 N1 Cu1 110.6(2) . . ?
C10 N1 C16 111.1(3) . . ?
C10 N1 C9 111.8(3) . . ?
C32 N3 Cu3 109.1(2) . . ?
C32 N3 C39 105.8(3) . . ?
C33 N3 Cu3 110.1(2) . . ?
C33 N3 C32 111.5(3) . . ?
C33 N3 C39 111.5(3) . . ?
C39 N3 Cu3 108.8(2) . . ?
Cu2 N8 Cu3 95.74(14) . . ?
N9 N8 Cu2 133.8(3) . . ?
N9 N8 Cu3 125.3(3) . . ?
Cu2 N5 Cu1 95.01(13) . . ?
N6 N5 Cu1 123.7(3) . . ?
N6 N5 Cu2 129.3(3) . . ?
C14 N2 Cu1 111.1(3) . . ?
C12 N2 Cu1 110.3(3) . . ?
C12 N2 C14 111.7(4) . . ?
C11 N2 Cu1 101.4(3) . . ?
C11 N2 C14 111.8(4) . . ?
C11 N2 C12 110.2(4) . . ?
N10 N9 N8 175.9(5) . . ?
N7 N6 N5 177.8(5) . . ?
O1 C1 C2 120.4(4) . . ?
O1 C1 C6 120.3(3) . . ?
C6 C1 C2 119.3(4) . . ?
O2 C50 C17 119.1(3) . . ?
O2 C50 C21 120.2(4) . . ?
C17 C50 C21 120.6(3) . . ?
O4 C47 C44 119.9(4) . . ?
O4 C47 C40 120.8(4) . . ?
C44 C47 C40 119.3(4) . . ?
C49 O7 H7 109.5 . . ?
C1 C2 C7 119.4(4) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 C7 122.4(4) . . ?
O3 C24 C25 120.8(3) . . ?
O3 C24 C29 118.9(3) . . ?
C25 C24 C29 120.2(4) . . ?
C48 O6 H6 118(5) . . ?
C47 C44 C45 119.7(4) . . ?
C43 C44 C47 118.4(4) . . ?
C43 C44 C45 121.9(4) . . ?
C1 C6 C9 118.9(3) . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 C9 121.5(4) . . ?
N1 C16 H16A 108.6 . . ?
N1 C16 H16B 108.6 . . ?
N1 C16 C17 114.8(3) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C24 C25 C31 121.4(4) . . ?
C26 C25 C24 117.7(4) . . ?
C26 C25 C31 120.9(4) . . ?
C50 C17 C16 119.4(3) . . ?
C50 C17 C18 119.4(4) . . ?
C18 C17 C16 121.3(4) . . ?
N3 C32 H32A 108.3 . . ?
N3 C32 H32B 108.3 . . ?
N3 C32 C29 115.8(3) . . ?
H32A C32 H32B 107.4 . . ?
C29 C32 H32A 108.3 . . ?
C29 C32 H32B 108.3 . . ?
C47 C40 C39 118.3(4) . . ?
C41 C40 C47 119.4(4) . . ?
C41 C40 C39 122.3(4) . . ?
C37 N4 Cu3 109.7(4) . . ?
C35 N4 Cu3 115.7(5) . . ?
C35 N4 C37 112.3(6) . . ?
C35 N4 C34 107.5(6) . . ?
C34 N4 Cu3 98.3(3) . . ?
C34 N4 C37 112.6(6) . . ?
N1 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C6 C9 N1 113.2(3) . . ?
C6 C9 H9A 108.9 . . ?
C6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C50 C21 C22 122.6(4) . . ?
C20 C21 C50 116.7(4) . . ?
C20 C21 C22 120.8(4) . . ?
N1 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
N1 C10 H10C 108.0 . . ?
N1 C10 H10D 108.0 . . ?
N1 C10 C11 113.4(3) . . ?
H10A C10 H10B 107.7 . . ?
H10C C10 H10D 107.3 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C11A C10 N1 117.2(8) . . ?
C11A C10 H10C 108.0 . . ?
C11A C10 H10D 108.0 . . ?
C24 C29 C32 119.5(3) . . ?
C28 C29 C24 118.8(4) . . ?
C28 C29 C32 121.6(4) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(4) . . ?
C19 C18 H18 119.1 . . ?
Cu2 O5 H5A 127(3) . . ?
Cu2 O5 H5B 126(4) . . ?
H5A O5 H5B 106(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.0 . . ?
C44 C43 H43 118.3 . . ?
C44 C43 C42 123.3(4) . . ?
C42 C43 H43 118.3 . . ?
C21 C20 H20 118.1 . . ?
C19 C20 C21 123.9(4) . . ?
C19 C20 H20 118.1 . . ?
N3 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
N3 C33 H33C 107.6 . . ?
N3 C33 H33D 107.6 . . ?
N3 C33 C34 113.2(4) . . ?
H33A C33 H33B 107.8 . . ?
H33C C33 H33D 107.0 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C34A C33 N3 118.8(6) . . ?
C34A C33 H33C 107.6 . . ?
C34A C33 H33D 107.6 . . ?
C18 C19 C23 121.0(5) . . ?
C20 C19 C18 117.8(4) . . ?
C20 C19 C23 121.2(4) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 124.0(4) . . ?
C4 C3 H3 118.0 . . ?
N3 C39 H39A 108.5 . . ?
N3 C39 H39B 108.5 . . ?
C40 C39 N3 114.9(3) . . ?
C40 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C29 C28 H28 118.9 . . ?
C27 C28 C29 122.1(4) . . ?
C27 C28 H28 118.9 . . ?
C5 C4 C8 119.7(5) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C8 123.3(4) . . ?
N2 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
N2 C14 C15 113.1(4) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C28 C27 C26 117.5(4) . . ?
C28 C27 C30 120.3(4) . . ?
C26 C27 C30 122.3(4) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 C25 123.7(4) . . ?
C27 C26 H26 118.2 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C40 C41 H41 118.7 . . ?
C42 C41 C40 122.6(4) . . ?
C42 C41 H41 118.7 . . ?
C43 C42 C46 121.3(5) . . ?
C41 C42 C43 116.9(4) . . ?
C41 C42 C46 121.8(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C12 H12A 108.1 . . ?
N2 C12 H12B 108.1 . . ?
N2 C12 C13 116.9(5) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C37 H37A 108.3 . . ?
N4 C37 H37B 108.3 . . ?
N4 C37 C38 116.1(6) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C11 C10 113.2(4) . . ?
N2 C11 H11A 108.9 . . ?
N2 C11 H11B 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N4 C35 H35A 109.3 . . ?
N4 C35 H35B 109.3 . . ?
N4 C35 C36 111.6(7) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C34 C33 114.9(4) . . ?
N4 C34 H34A 108.5 . . ?
N4 C34 H34B 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
O7 C49 H49A 109.5 . . ?
O7 C49 H49B 109.5 . . ?
O7 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C48 H48A 109.5 . . ?
O6 C48 H48B 109.5 . . ?
O6 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37A N4A Cu3 111.7(10) . . ?
C35A N4A Cu3 109.9(11) . . ?
C35A N4A C37A 112.8(14) . . ?
C35A N4A C34A 108.2(12) . . ?
C34A N4A Cu3 103.6(8) . . ?
C34A N4A C37A 110.2(14) . . ?
N4A C37A H37C 109.0 . . ?
N4A C37A H37D 109.0 . . ?
N4A C37A C38A 112.9(14) . . ?
H37C C37A H37D 107.8 . . ?
C38A C37A H37C 109.0 . . ?
C38A C37A H37D 109.0 . . ?
N4A C35A H35C 109.9 . . ?
N4A C35A H35D 109.9 . . ?
N4A C35A C36A 109.1(15) . . ?
H35C C35A H35D 108.3 . . ?
C36A C35A H35C 109.9 . . ?
C36A C35A H35D 109.9 . . ?
C33 C34A N4A 109.0(10) . . ?
C33 C34A H34C 109.9 . . ?
C33 C34A H34D 109.9 . . ?
N4A C34A H34C 109.9 . . ?
N4A C34A H34D 109.9 . . ?
H34C C34A H34D 108.3 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C14A N2A Cu1 112.6(16) . . ?
C14A N2A C11A 108.8(17) . . ?
C12A N2A Cu1 108.5(14) . . ?
C12A N2A C14A 115.7(18) . . ?
C12A N2A C11A 108.4(18) . . ?
C11A N2A Cu1 101.8(11) . . ?
N2A C14A H14C 108.3 . . ?
N2A C14A H14D 108.3 . . ?
H14C C14A H14D 107.4 . . ?
C15A C14A N2A 116(2) . . ?
C15A C14A H14C 108.3 . . ?
C15A C14A H14D 108.3 . . ?
N2A C12A H12C 107.9 . . ?
N2A C12A H12D 107.9 . . ?
N2A C12A C13A 118(2) . . ?
H12C C12A H12D 107.2 . . ?
C13A C12A H12C 107.9 . . ?
C13A C12A H12D 107.9 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C10 C11A N2A 112.3(14) . . ?
C10 C11A H11C 109.1 . . ?
C10 C11A H11D 109.1 . . ?
N2A C11A H11C 109.1 . . ?
N2A C11A H11D 109.1 . . ?
H11C C11A H11D 107.9 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'











