# 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 2016

####################################################################### 
# 
# 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_mo_150513c_0m_1
_audit_block_doi                 10.5517/ccdc.csd.cc1m5cfl
_database_code_depnum_ccdc_archive 'CCDC 1494709'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H22 Cu N8 O6'
_chemical_formula_weight         485.95

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   8.4875(9)
_cell_length_b                   14.7989(15)
_cell_length_c                   8.7734(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.334(2)
_cell_angle_gamma                90
_cell_volume                     1080.50(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4062
_cell_measurement_theta_min      2.448
_cell_measurement_theta_max      30.330

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             502
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.061
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7394
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.739
_diffrn_reflns_theta_max         30.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2806
_reflns_number_gt                2339
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0598P)²+0.2614P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2806
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5877(3) 0.1130(2) 0.3511(3) 0.0669(7) Uani 1 1 d . . . . .
H1A H 0.6119 0.0559 0.4020 0.100 Uiso 1 1 calc R U . . .
H1B H 0.6132 0.1609 0.4258 0.100 Uiso 1 1 calc R U . . .
H1C H 0.6503 0.1200 0.2718 0.100 Uiso 1 1 calc R U . . .
C2 C 0.4129(2) 0.11679(15) 0.2788(2) 0.0410(4) Uani 1 1 d . . . . .
C3 C 0.2986(2) 0.18254(14) 0.2815(2) 0.0419(4) Uani 1 1 d . . . . .
H3 H 0.3133 0.2381 0.3317 0.050 Uiso 1 1 calc R U . . .
C4 C 0.15651(19) 0.14843(12) 0.19323(19) 0.0300(3) Uani 1 1 d . . . . .
C5 C -0.0095(2) 0.18663(13) 0.1499(2) 0.0346(4) Uani 1 1 d . . . . .
C6 C -0.1855(2) -0.10818(15) 0.1915(2) 0.0448(5) Uani 1 1 d . . . . .
H6 H -0.2748 -0.1091 0.1108 0.054 Uiso 1 1 calc R U . . .
C7 C -0.0311(4) -0.1352(3) 0.4117(3) 0.0857(11) Uani 1 1 d . . . . .
H7 H 0.0095 -0.1567 0.5112 0.103 Uiso 1 1 calc R U . . .
C8 C 0.0469(3) -0.0832(2) 0.3235(3) 0.0737(9) Uani 1 1 d . . . . .
H8 H 0.1519 -0.0625 0.3534 0.088 Uiso 1 1 calc R U . . .
Cu1 Cu 0.0000 0.0000 0.0000 0.02683(11) Uani 1 2 d S . P . .
N1 N 0.18186(15) 0.06640(9) 0.13972(16) 0.0288(3) Uani 1 1 d . . . . .
N2 N 0.33817(16) 0.04833(11) 0.19297(17) 0.0337(3) Uani 1 1 d . . . . .
H2 H 0.3790 -0.0010 0.1653 0.051 Uiso 1 1 d R U . . .
N3 N -0.05103(18) -0.06581(11) 0.18493(18) 0.0355(3) Uani 1 1 d . . . . .
N4 N -0.1790(2) -0.14948(14) 0.3267(2) 0.0533(5) Uani 1 1 d . . . . .
H4 H -0.2720 -0.1788 0.3573 0.080 Uiso 1 1 d R U . . .
O1 O -0.11374(15) 0.13701(10) 0.07212(17) 0.0420(3) Uani 1 1 d . . . . .
O2 O -0.03171(19) 0.26523(11) 0.1914(2) 0.0626(5) Uani 1 1 d . . . . .
O3 O 0.07956(16) 0.38559(10) 0.41860(19) 0.0479(4) Uani 1 1 d . . . . .
H3X H 0.0621 0.3418 0.3406 0.072 Uiso 1 1 d R U . . .
H3Y H 0.1655 0.3715 0.4765 0.072 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.496(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N2 1.345(2) . ?
C2 C3 1.377(3) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9300 . ?
C4 N1 1.334(2) . ?
C4 C5 1.497(2) . ?
C5 O2 1.244(2) . ?
C5 O1 1.245(2) . ?
C6 N3 1.314(2) . ?
C6 N4 1.326(3) . ?
C6 H6 0.9300 . ?
C7 N4 1.345(3) . ?
C7 C8 1.353(3) . ?
C7 H7 0.9300 . ?
C8 N3 1.355(3) . ?
C8 H8 0.9300 . ?
Cu1 N3 2.0111(15) 3 ?
Cu1 N3 2.0111(15) . ?
Cu1 N1 2.0266(13) . ?
Cu1 N1 2.0266(13) 3 ?
Cu1 O1 2.3840(14) 3 ?
Cu1 O1 2.3841(14) . ?
N1 N2 1.3440(18) . ?
N2 H2 0.8637 . ?
N4 H4 0.9831 . ?
O3 H3X 0.9323 . ?
O3 H3Y 0.8298 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 106.61(16) . . ?
N2 C2 C1 121.92(19) . . ?
C3 C2 C1 131.5(2) . . ?
C2 C3 C4 105.67(17) . . ?
C2 C3 H3 127.2 . . ?
C4 C3 H3 127.2 . . ?
N1 C4 C3 110.07(15) . . ?
N1 C4 C5 117.59(14) . . ?
C3 C4 C5 132.33(17) . . ?
O2 C5 O1 125.44(17) . . ?
O2 C5 C4 117.89(16) . . ?
O1 C5 C4 116.65(16) . . ?
N3 C6 N4 112.07(18) . . ?
N3 C6 H6 124.0 . . ?
N4 C6 H6 124.0 . . ?
N4 C7 C8 106.3(2) . . ?
N4 C7 H7 126.8 . . ?
C8 C7 H7 126.8 . . ?
C7 C8 N3 109.8(2) . . ?
C7 C8 H8 125.1 . . ?
N3 C8 H8 125.1 . . ?
N3 Cu1 N3 180.0 3 . ?
N3 Cu1 N1 89.65(6) 3 . ?
N3 Cu1 N1 90.35(6) . . ?
N3 Cu1 N1 90.35(6) 3 3 ?
N3 Cu1 N1 89.66(6) . 3 ?
N1 Cu1 N1 180.0 . 3 ?
N3 Cu1 O1 92.01(6) 3 3 ?
N3 Cu1 O1 87.99(6) . 3 ?
N1 Cu1 O1 105.84(5) . 3 ?
N1 Cu1 O1 74.16(5) 3 3 ?
N3 Cu1 O1 87.99(6) 3 . ?
N3 Cu1 O1 92.01(6) . . ?
N1 Cu1 O1 74.16(5) . . ?
N1 Cu1 O1 105.84(5) 3 . ?
O1 Cu1 O1 180.0 3 . ?
C4 N1 N2 105.97(13) . . ?
C4 N1 Cu1 119.85(10) . . ?
N2 N1 Cu1 134.13(11) . . ?
N1 N2 C2 111.67(15) . . ?
N1 N2 H2 119.6 . . ?
C2 N2 H2 128.6 . . ?
C6 N3 C8 104.78(17) . . ?
C6 N3 Cu1 126.41(13) . . ?
C8 N3 Cu1 128.60(13) . . ?
C6 N4 C7 107.04(18) . . ?
C6 N4 H4 123.6 . . ?
C7 N4 H4 129.1 . . ?
C5 O1 Cu1 111.47(11) . . ?
H3X O3 H3Y 105.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 C4 -0.1(2) . . . . ?
C1 C2 C3 C4 179.9(2) . . . . ?
C2 C3 C4 N1 0.1(2) . . . . ?
C2 C3 C4 C5 -179.25(19) . . . . ?
N1 C4 C5 O2 -175.67(18) . . . . ?
C3 C4 C5 O2 3.7(3) . . . . ?
N1 C4 C5 O1 3.0(2) . . . . ?
C3 C4 C5 O1 -177.7(2) . . . . ?
N4 C7 C8 N3 -0.4(4) . . . . ?
C3 C4 N1 N2 0.0(2) . . . . ?
C5 C4 N1 N2 179.43(15) . . . . ?
C3 C4 N1 Cu1 -177.74(13) . . . . ?
C5 C4 N1 Cu1 1.7(2) . . . . ?
C4 N1 N2 C2 -0.1(2) . . . . ?
Cu1 N1 N2 C2 177.17(14) . . . . ?
C3 C2 N2 N1 0.1(2) . . . . ?
C1 C2 N2 N1 -179.9(2) . . . . ?
N4 C6 N3 C8 1.3(3) . . . . ?
N4 C6 N3 Cu1 176.28(15) . . . . ?
C7 C8 N3 C6 -0.5(4) . . . . ?
C7 C8 N3 Cu1 -175.4(2) . . . . ?
N3 C6 N4 C7 -1.5(3) . . . . ?
C8 C7 N4 C6 1.1(4) . . . . ?
O2 C5 O1 Cu1 173.29(18) . . . . ?
C4 C5 O1 Cu1 -5.3(2) . . . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.061

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_t
_audit_block_doi                 10.5517/ccdc.csd.cc1m5cgm
_database_code_depnum_ccdc_archive 'CCDC 1494710'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H16 Cu2 N4 O8'
_chemical_formula_weight         447.35

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                   12.4984(11)
_cell_length_b                   7.2846(11)
_cell_length_c                   17.4974(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.950(3)
_cell_angle_gamma                90
_cell_volume                     1552.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4102
_cell_measurement_theta_min      2.388
_cell_measurement_theta_max      30.240

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    2.789
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4884
_exptl_absorpt_correction_T_max  0.6337
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4078
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             1363
_reflns_number_gt                1285
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0239P)²+7.8491P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0089(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1363
_refine_ls_number_parameters     111
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.027
_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
C1 C 0.4011(3) 0.5952(5) 0.6427(2) 0.0264(8) Uani 1 1 d . . . . .
H1A H 0.4498 0.4928 0.6571 0.040 Uiso 1 1 calc R U . . .
H1B H 0.3281 0.5599 0.6455 0.040 Uiso 1 1 calc R U . . .
H1C H 0.4250 0.6952 0.6782 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4018(3) 0.6538(4) 0.56095(19) 0.0194(7) Uani 1 1 d . . . . .
C3 C 0.3560(3) 0.5675(5) 0.4915(2) 0.0215(7) Uani 1 1 d . . . . .
H3 H 0.3174 0.4574 0.4847 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3801(2) 0.6804(4) 0.43406(18) 0.0164(7) Uani 1 1 d . . . . .
C5 C 0.3560(2) 0.6750(4) 0.34787(18) 0.0159(7) Uani 1 1 d . . . . .
Cu1 Cu 0.47083(3) 0.99858(5) 0.38749(2) 0.0208(2) Uani 1 1 d . U . . .
N1 N 0.4370(2) 0.8265(4) 0.46729(15) 0.0171(6) Uani 1 1 d . . . . .
N2 N 0.4508(2) 0.8120(4) 0.54570(16) 0.0187(6) Uani 1 1 d . . . . .
O1 O 0.3928(2) 0.8097(3) 0.31487(13) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.30108(19) 0.5479(3) 0.31066(14) 0.0222(5) Uani 1 1 d . . . . .
O3 O 0.3545(2) 1.1745(4) 0.32168(18) 0.0428(8) Uani 1 1 d . U . . .
H3Y H 0.3488 1.2900 0.3275 0.064 Uiso 1 1 d R U . . .
H3X H 0.3051 1.1308 0.2885 0.064 Uiso 1 1 d R U . . .
O4 O 0.6049(2) 0.9244(4) 0.33834(16) 0.0375(7) Uani 1 1 d . U . . .
H4X H 0.5952 0.8669 0.2916 0.056 Uiso 1 1 d R U . . .
H4Y H 0.6683 0.9829 0.3500 0.056 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.495(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N2 1.359(4) . ?
C2 C3 1.374(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.339(4) . ?
C4 C5 1.471(4) . ?
C5 O2 1.245(4) . ?
C5 O1 1.276(4) . ?
Cu1 N2 1.928(3) 5_676 ?
Cu1 O1 1.976(2) . ?
Cu1 N1 1.991(3) . ?
Cu1 O3 2.082(3) . ?
Cu1 O4 2.118(3) . ?
N1 N2 1.348(4) . ?
N2 Cu1 1.928(3) 5_676 ?
O3 H3Y 0.8523 . ?
O3 H3X 0.8119 . ?
O4 H4X 0.9027 . ?
O4 H4Y 0.8823 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 109.3(3) . . ?
N2 C2 C1 122.0(3) . . ?
C3 C2 C1 128.7(3) . . ?
C2 C3 C4 104.8(3) . . ?
C2 C3 H3 127.6 . . ?
C4 C3 H3 127.6 . . ?
N1 C4 C3 109.8(3) . . ?
N1 C4 C5 115.7(3) . . ?
C3 C4 C5 134.6(3) . . ?
O2 C5 O1 123.2(3) . . ?
O2 C5 C4 121.2(3) . . ?
O1 C5 C4 115.6(3) . . ?
N2 Cu1 O1 177.33(10) 5_676 . ?
N2 Cu1 N1 100.62(11) 5_676 . ?
O1 Cu1 N1 82.00(10) . . ?
N2 Cu1 O3 95.27(11) 5_676 . ?
O1 Cu1 O3 83.68(11) . . ?
N1 Cu1 O3 122.96(12) . . ?
N2 Cu1 O4 95.04(11) 5_676 . ?
O1 Cu1 O4 83.26(10) . . ?
N1 Cu1 O4 115.82(12) . . ?
O3 Cu1 O4 116.79(13) . . ?
C4 N1 N2 108.3(2) . . ?
C4 N1 Cu1 111.8(2) . . ?
N2 N1 Cu1 139.8(2) . . ?
N1 N2 C2 107.8(3) . . ?
N1 N2 Cu1 119.5(2) . 5_676 ?
C2 N2 Cu1 132.7(2) . 5_676 ?
C5 O1 Cu1 114.89(19) . . ?
Cu1 O3 H3Y 127.5 . . ?
Cu1 O3 H3X 118.6 . . ?
H3Y O3 H3X 113.7 . . ?
Cu1 O4 H4X 121.9 . . ?
Cu1 O4 H4Y 122.3 . . ?
H4X O4 H4Y 111.4 . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_mo_150513a_0m
_audit_block_doi                 10.5517/ccdc.csd.cc1m5chn
_database_code_depnum_ccdc_archive 'CCDC 1494711'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Cu2 N6 O11'
_chemical_formula_weight         647.50

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

_space_group_crystal_system      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                   7.0667(15)
_cell_length_b                   9.232(2)
_cell_length_c                   11.548(3)
_cell_angle_alpha                95.150(4)
_cell_angle_beta                 95.809(4)
_cell_angle_gamma                105.873(4)
_cell_volume                     715.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2553
_cell_measurement_theta_min      2.311
_cell_measurement_theta_max      27.732

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             328
_exptl_transmission_factor_min   0.675
_exptl_transmission_factor_max   0.743
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.548
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4557
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.786
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3144
_reflns_number_gt                2619
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1111P)²+0.6657P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3144
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1681
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5257(8) -0.3243(6) -0.2193(5) 0.0506(13) Uani 1 1 d . . . . .
H1A H 0.5618 -0.3367 -0.2968 0.076 Uiso 1 1 calc R U . . .
H1B H 0.3839 -0.3502 -0.2237 0.076 Uiso 1 1 calc R U . . .
H1C H 0.5748 -0.3896 -0.1717 0.076 Uiso 1 1 calc R U . . .
C2 C 0.6147(7) -0.1619(5) -0.1658(4) 0.0352(9) Uani 1 1 d . . . . .
C3 C 0.5263(7) -0.0428(5) -0.1735(4) 0.0389(10) Uani 1 1 d . . . . .
H3A H 0.4039 -0.0467 -0.2138 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6639(6) 0.0814(5) -0.1073(4) 0.0315(8) Uani 1 1 d . . . . .
C5 C 0.6598(7) 0.2397(5) -0.0738(4) 0.0331(9) Uani 1 1 d . . . . .
C6 C 0.9959(8) 0.2416(5) 0.3095(4) 0.0399(10) Uani 1 1 d . . . . .
H6 H 0.9827 0.1381 0.2982 0.048 Uiso 1 1 calc R U . . .
C7 C 0.9856(8) 0.3080(5) 0.4207(4) 0.0407(11) Uani 1 1 d . . . . .
H7 H 0.9653 0.2487 0.4819 0.049 Uiso 1 1 calc R U . . .
C8 C 1.0057(7) 0.4629(5) 0.4411(3) 0.0327(9) Uani 1 1 d . . . . .
C9 C 1.0359(9) 0.5437(5) 0.3453(4) 0.0446(12) Uani 1 1 d . . . . .
H9 H 1.0515 0.6476 0.3544 0.054 Uiso 1 1 calc R U . . .
C10 C 1.0428(8) 0.4709(5) 0.2369(4) 0.0418(11) Uani 1 1 d . . . . .
H10 H 1.0612 0.5276 0.1742 0.050 Uiso 1 1 calc R U . . .
Cu1 Cu 1.00449(7) 0.20953(5) 0.05322(4) 0.0286(2) Uani 1 1 d . . . . .
N1 N 0.8227(5) 0.0440(4) -0.0622(3) 0.0289(7) Uani 1 1 d . . . . .
N2 N 0.7937(5) -0.1059(4) -0.0991(3) 0.0278(7) Uani 1 1 d . . . . .
N3 N 1.0240(5) 0.3211(4) 0.2178(3) 0.0303(7) Uani 1 1 d . . . . .
O1 O 0.8054(5) 0.3190(3) 0.0015(3) 0.0359(7) Uani 1 1 d . . . . .
O2 O 0.5249(5) 0.2894(4) -0.1186(3) 0.0488(9) Uani 1 1 d . . . . .
O3 O 1.2078(6) 0.3717(4) -0.0408(4) 0.0520(10) Uani 1 1 d . . . . .
H3X H 1.3164 0.3620 -0.0365 0.078 Uiso 1 1 d R U . . .
H3Y H 1.2525 0.4802 -0.0160 0.078 Uiso 1 1 d R U . . .
O4 O 0.724(4) 0.805(2) 0.3285(19) 0.47(2) Uani 1 1 d . . . A 1
O5 O 0.984(3) 0.879(2) 0.3051(17) 0.134(6) Uiso 0.5 1 d . . P B 1
O6 O 0.754(6) 0.022(3) 0.575(4) 0.37(3) Uani 0.5 1 d . . P C 1
O5A O 0.5000 0.5000 0.5000 0.43(2) Uiso 1 2 d S . P D 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
C1 C2 1.505(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N2 1.355(6) . ?
C2 C3 1.410(6) . ?
C3 C4 1.389(6) . ?
C3 H3A 0.9300 . ?
C4 N1 1.332(5) . ?
C4 C5 1.487(6) . ?
C5 O2 1.253(5) . ?
C5 O1 1.282(6) . ?
C6 N3 1.343(6) . ?
C6 C7 1.390(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(6) . ?
C8 C8 1.487(8) 2_766 ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 N3 1.348(6) . ?
C10 H10 0.9300 . ?
Cu1 N2 1.978(3) 2_755 ?
Cu1 N1 1.994(3) . ?
Cu1 O1 2.018(3) . ?
Cu1 N3 2.052(3) . ?
Cu1 O3 2.217(3) . ?
N1 N2 1.364(4) . ?
N2 Cu1 1.978(3) 2_755 ?
O3 H3X 0.7940 . ?
O3 H3Y 0.9711 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 108.1(4) . . ?
N2 C2 C1 125.3(4) . . ?
C3 C2 C1 126.5(4) . . ?
C4 C3 C2 104.2(4) . . ?
C4 C3 H3A 127.9 . . ?
C2 C3 H3A 127.9 . . ?
N1 C4 C3 111.1(4) . . ?
N1 C4 C5 116.6(4) . . ?
C3 C4 C5 132.3(4) . . ?
O2 C5 O1 124.0(4) . . ?
O2 C5 C4 121.4(4) . . ?
O1 C5 C4 114.6(3) . . ?
N3 C6 C7 122.5(4) . . ?
N3 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 116.4(4) . . ?
C9 C8 C8 122.0(5) . 2_766 ?
C7 C8 C8 121.6(5) . 2_766 ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N3 C10 C9 122.9(4) . . ?
N3 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 Cu1 N1 98.70(13) 2_755 . ?
N2 Cu1 O1 177.69(13) 2_755 . ?
N1 Cu1 O1 81.46(13) . . ?
N2 Cu1 N3 94.46(14) 2_755 . ?
N1 Cu1 N3 141.78(14) . . ?
O1 Cu1 N3 86.78(13) . . ?
N2 Cu1 O3 93.30(14) 2_755 . ?
N1 Cu1 O3 109.52(15) . . ?
O1 Cu1 O3 84.48(13) . . ?
N3 Cu1 O3 105.31(15) . . ?
C4 N1 N2 107.4(3) . . ?
C4 N1 Cu1 112.4(3) . . ?
N2 N1 Cu1 139.5(3) . . ?
C2 N2 N1 109.3(3) . . ?
C2 N2 Cu1 129.6(3) . 2_755 ?
N1 N2 Cu1 121.1(3) . 2_755 ?
C6 N3 C10 117.4(4) . . ?
C6 N3 Cu1 119.7(3) . . ?
C10 N3 Cu1 122.5(3) . . ?
C5 O1 Cu1 114.7(2) . . ?
Cu1 O3 H3X 113.3 . . ?
Cu1 O3 H3Y 123.0 . . ?
H3X O3 H3Y 94.5 . . ?

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
N2 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 178.2(5) . . . . ?
C2 C3 C4 N1 -0.2(5) . . . . ?
C2 C3 C4 C5 -176.2(4) . . . . ?
N1 C4 C5 O2 174.3(4) . . . . ?
C3 C4 C5 O2 -9.8(7) . . . . ?
N1 C4 C5 O1 -4.5(6) . . . . ?
C3 C4 C5 O1 171.4(5) . . . . ?
N3 C6 C7 C8 -0.3(8) . . . . ?
C6 C7 C8 C9 0.0(7) . . . . ?
C6 C7 C8 C8 179.6(5) . . . 2_766 ?
C7 C8 C9 C10 0.6(8) . . . . ?
C8 C8 C9 C10 -179.0(6) 2_766 . . . ?
C8 C9 C10 N3 -0.9(9) . . . . ?
C3 C4 N1 N2 0.7(5) . . . . ?
C5 C4 N1 N2 177.4(3) . . . . ?
C3 C4 N1 Cu1 -171.1(3) . . . . ?
C5 C4 N1 Cu1 5.6(5) . . . . ?
C3 C2 N2 N1 0.9(5) . . . . ?
C1 C2 N2 N1 -177.8(4) . . . . ?
C3 C2 N2 Cu1 -179.8(3) . . . 2_755 ?
C1 C2 N2 Cu1 1.5(7) . . . 2_755 ?
C4 N1 N2 C2 -1.0(4) . . . . ?
Cu1 N1 N2 C2 167.3(3) . . . . ?
C4 N1 N2 Cu1 179.6(3) . . . 2_755 ?
Cu1 N1 N2 Cu1 -12.1(5) . . . 2_755 ?
C7 C6 N3 C10 0.1(7) . . . . ?
C7 C6 N3 Cu1 -172.8(4) . . . . ?
C9 C10 N3 C6 0.5(8) . . . . ?
C9 C10 N3 Cu1 173.3(4) . . . . ?
O2 C5 O1 Cu1 -177.8(3) . . . . ?
C4 C5 O1 Cu1 0.9(5) . . . . ?

_refine_diff_density_max         0.885
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.144

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_4-ok
_audit_block_doi                 10.5517/ccdc.csd.cc1m5cjp
_database_code_depnum_ccdc_archive 'CCDC 1494712'
_audit_update_record             
;
2016-10-26 deposited with the CCDC.
2016-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H114 Cu6 N24 O29'
_chemical_formula_weight         2569.45

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.4393(9)
_cell_length_b                   20.3403(15)
_cell_length_c                   22.3370(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.641(2)
_cell_angle_gamma                90
_cell_volume                     5514.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             2648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.225
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26132
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.369
_diffrn_reflns_theta_max         23.396
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.799
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.799
_reflns_number_total             7968
_reflns_number_gt                5612
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0610P)²+1.5365P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7968
_refine_ls_number_parameters     795
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.670
_refine_ls_shift/su_mean         0.018

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6700(5) 0.6242(3) -0.1311(2) 0.0494(14) Uani 1 1 d . . . . .
H H 0.6097 0.6480 -0.1247 0.059 Uiso 1 1 calc R U . . .
C2 C 0.6605(5) 0.5919(3) -0.1863(2) 0.0599(17) Uani 1 1 d . U . . .
HA H 0.5949 0.5932 -0.2157 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7487(6) 0.5581(3) -0.1967(3) 0.0656(18) Uani 1 1 d . U . . .
HB H 0.7433 0.5356 -0.2334 0.079 Uiso 1 1 calc R U . . .
C4 C 0.8474(5) 0.5570(3) -0.1526(3) 0.0547(16) Uani 1 1 d . . . . .
C5 C 0.9441(7) 0.5242(3) -0.1605(3) 0.077(2) Uani 1 1 d . . . . .
HC H 0.9440 0.5029 -0.1973 0.092 Uiso 1 1 calc R U . . .
C6 C 1.0365(6) 0.5235(3) -0.1152(3) 0.075(2) Uani 1 1 d . . . . .
HD H 1.0991 0.5022 -0.1217 0.091 Uiso 1 1 calc R U . . .
C7 C 1.0394(5) 0.5547(3) -0.0579(3) 0.0541(15) Uani 1 1 d . U . . .
C8 C 1.1304(5) 0.5526(3) -0.0084(3) 0.0705(19) Uani 1 1 d . U . . .
HE H 1.1937 0.5302 -0.0124 0.085 Uiso 1 1 calc R U . . .
C9 C 1.1270(5) 0.5833(3) 0.0459(3) 0.0678(19) Uani 1 1 d . . . . .
HF H 1.1872 0.5821 0.0789 0.081 Uiso 1 1 calc R U . . .
C10 C 1.0297(5) 0.6168(3) 0.0503(3) 0.0554(16) Uani 1 1 d . . . . .
HG H 1.0267 0.6375 0.0870 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9474(4) 0.5889(2) -0.0492(2) 0.0435(13) Uani 1 1 d . U . . .
C12 C 0.8490(4) 0.5901(2) -0.0967(2) 0.0411(13) Uani 1 1 d . U . . .
C13 C 0.8077(4) 0.9383(2) -0.0227(2) 0.0370(12) Uani 1 1 d . . . . .
HH H 0.7394 0.9440 -0.0130 0.044 Uiso 1 1 calc R U . . .
C14 C 0.8344(5) 0.9765(3) -0.0703(2) 0.0439(14) Uani 1 1 d . . . . .
HI H 0.7842 1.0071 -0.0911 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9329(5) 0.9684(3) -0.0853(2) 0.0438(14) Uani 1 1 d . . . . .
HJ H 0.9509 0.9931 -0.1168 0.053 Uiso 1 1 calc R U . . .
C16 C 1.0081(4) 0.9223(3) -0.0530(2) 0.0378(13) Uani 1 1 d . . . . .
C17 C 1.1145(4) 0.9093(3) -0.0652(2) 0.0468(14) Uani 1 1 d . . . . .
HK H 1.1360 0.9314 -0.0971 0.056 Uiso 1 1 calc R U . . .
C18 C 1.1840(4) 0.8660(3) -0.0317(3) 0.0476(15) Uani 1 1 d . . . . .
HL H 1.2525 0.8586 -0.0407 0.057 Uiso 1 1 calc R U . . .
C19 C 1.1541(4) 0.8311(3) 0.0176(2) 0.0375(12) Uani 1 1 d . . . . .
C20 C 1.2226(4) 0.7862(3) 0.0558(3) 0.0549(16) Uani 1 1 d . . . . .
HM H 1.2923 0.7767 0.0493 0.066 Uiso 1 1 calc R U . . .
C21 C 1.1863(5) 0.7567(3) 0.1021(3) 0.0572(17) Uani 1 1 d . . . . .
HN H 1.2332 0.7293 0.1294 0.069 Uiso 1 1 calc R U . . .
C22 C 1.0789(4) 0.7672(3) 0.1091(2) 0.0437(13) Uani 1 1 d . . . . .
HO H 1.0542 0.7448 0.1399 0.052 Uiso 1 1 calc R U . . .
C23 C 1.0491(4) 0.8406(2) 0.0289(2) 0.0311(11) Uani 1 1 d . . . . .
C24 C 0.9759(4) 0.8873(2) -0.0064(2) 0.0296(11) Uani 1 1 d . . . . .
C25 C 0.4614(4) 0.6715(3) -0.0552(2) 0.0460(14) Uani 1 1 d . . . . .
HP H 0.4687 0.6967 -0.0888 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4253(5) 0.6060(3) -0.0643(3) 0.0553(16) Uani 1 1 d . . . . .
HQ H 0.4106 0.5883 -0.1036 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4114(4) 0.5681(3) -0.0162(3) 0.0499(14) Uani 1 1 d . U . . .
HR H 0.3871 0.5249 -0.0224 0.060 Uiso 1 1 calc R U . . .
C28 C 0.4342(4) 0.5955(2) 0.0422(3) 0.0397(13) Uani 1 1 d . U . . .
C29 C 0.4209(4) 0.5620(3) 0.0962(3) 0.0559(16) Uani 1 1 d . . . . .
HS H 0.3979 0.5183 0.0931 0.067 Uiso 1 1 calc R U . . .
C30 C 0.4405(5) 0.5914(3) 0.1515(3) 0.0555(16) Uani 1 1 d . . . . .
HT H 0.4288 0.5684 0.1855 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4790(4) 0.6578(3) 0.1583(2) 0.0446(14) Uani 1 1 d . . . . .
C32 C 0.5027(5) 0.6921(3) 0.2146(3) 0.0540(16) Uani 1 1 d . . . . .
HU H 0.4931 0.6720 0.2505 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5396(5) 0.7546(3) 0.2155(3) 0.0558(16) Uani 1 1 d . . . . .
HV H 0.5561 0.7779 0.2522 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5529(4) 0.7841(3) 0.1616(2) 0.0459(14) Uani 1 1 d . . . . .
HW H 0.5790 0.8270 0.1637 0.055 Uiso 1 1 calc R U . . .
C35 C 0.4941(4) 0.6914(2) 0.1062(2) 0.0322(12) Uani 1 1 d . . . . .
C36 C 0.4705(4) 0.6605(2) 0.0480(2) 0.0353(12) Uani 1 1 d . . . . .
C37 C 0.8508(5) 0.7858(3) 0.2240(2) 0.0545(16) Uani 1 1 d . . . . .
HX H 0.9222 0.8031 0.2232 0.082 Uiso 1 1 calc R U . . .
HY H 0.8532 0.7651 0.2629 0.082 Uiso 1 1 calc R U . . .
HZ H 0.7979 0.8209 0.2182 0.082 Uiso 1 1 calc R U . . .
C38 C 0.8182(4) 0.7364(2) 0.1739(2) 0.0327(12) Uani 1 1 d . . . . .
C39 C 0.7790(4) 0.6729(2) 0.1772(2) 0.0336(12) Uani 1 1 d . . . . .
H0AA H 0.7668 0.6510 0.2117 0.040 Uiso 1 1 calc R U . . .
C40 C 0.7622(4) 0.6497(2) 0.1180(2) 0.0273(11) Uani 1 1 d . . . . .
C41 C 0.7238(4) 0.5861(2) 0.0874(2) 0.0322(11) Uani 1 1 d . . . . .
C42 C 0.4382(4) 0.9339(3) 0.0500(3) 0.0547(16) Uani 1 1 d . . . . .
H2AA H 0.4186 0.9234 0.0071 0.082 Uiso 1 1 calc R U . . .
H3AA H 0.4191 0.9788 0.0560 0.082 Uiso 1 1 calc R U . . .
H4AA H 0.3991 0.9054 0.0721 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5593(4) 0.9247(2) 0.0731(2) 0.0329(12) Uani 1 1 d . . . . .
C44 C 0.6336(4) 0.9652(2) 0.1112(2) 0.0342(12) Uani 1 1 d . . . . .
H5AA H 0.6190 1.0052 0.1280 0.041 Uiso 1 1 calc R U . . .
C45 C 0.7340(4) 0.9337(2) 0.1191(2) 0.0280(11) Uani 1 1 d . . . . .
C46 C 0.8470(4) 0.9510(2) 0.1540(2) 0.0279(11) Uani 1 1 d . . . . .
C47 C 0.8918(4) 0.7606(3) -0.1075(2) 0.0437(13) Uani 1 1 d . . . . .
H6AA H 0.9457 0.7519 -0.0705 0.066 Uiso 1 1 calc R U . . .
H7AA H 0.9164 0.7964 -0.1291 0.066 Uiso 1 1 calc R U . . .
H8AA H 0.8820 0.7221 -0.1330 0.066 Uiso 1 1 calc R U . . .
C48 C 0.7842(4) 0.7784(2) -0.0917(2) 0.0333(12) Uani 1 1 d . . . . .
C49 C 0.7014(4) 0.8189(2) -0.1225(2) 0.0355(12) Uani 1 1 d . . . . .
H9AA H 0.6997 0.8417 -0.1588 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6211(4) 0.8181(2) -0.0880(2) 0.0320(12) Uani 1 1 d . . . . .
C51 C 0.5100(4) 0.8477(2) -0.0972(2) 0.0376(13) Uani 1 1 d . . . . .
Cu1 Cu 0.77988(5) 0.66663(3) -0.00272(2) 0.03115(17) Uani 1 1 d . . . . .
Cu2 Cu 0.85643(4) 0.83289(3) 0.07750(2) 0.02727(16) Uani 1 1 d . . . . .
Cu3 Cu 0.55439(5) 0.78620(3) 0.02371(2) 0.02986(17) Uani 1 1 d . . . . .
N1 N 0.7613(3) 0.6232(2) -0.08618(18) 0.0377(10) Uani 1 1 d . . . . .
N2 N 0.9423(3) 0.6199(2) 0.0039(2) 0.0425(11) Uani 1 1 d . . . . .
N3 N 0.8764(3) 0.89491(18) 0.00817(16) 0.0283(9) Uani 1 1 d . . . . .
N4 N 1.0112(3) 0.80822(19) 0.07312(17) 0.0305(9) Uani 1 1 d . . . . .
N5 N 0.4853(3) 0.6978(2) 0.00037(18) 0.0353(10) Uani 1 1 d . . . . .
N6 N 0.5308(3) 0.75470(19) 0.10741(17) 0.0337(10) Uani 1 1 d . . . . .
N7 N 0.7896(3) 0.69600(18) 0.08154(16) 0.0284(9) Uani 1 1 d . . . . .
N8 N 0.8243(3) 0.74980(18) 0.11563(15) 0.0267(9) Uani 1 1 d . . . . .
N9 N 0.7211(3) 0.87700(17) 0.08700(16) 0.0263(9) Uani 1 1 d . . . . .
N10 N 0.6129(3) 0.87093(18) 0.05862(16) 0.0276(9) Uani 1 1 d . . . . .
N11 N 0.6547(3) 0.78013(19) -0.03897(16) 0.0290(9) Uani 1 1 d . . . . .
N12 N 0.7560(3) 0.75535(19) -0.04058(16) 0.0295(9) Uani 1 1 d . . . . .
O1 O 0.7161(3) 0.58548(16) 0.02917(14) 0.0380(8) Uani 1 1 d . . . . .
O2 O 0.7005(3) 0.53948(17) 0.11786(15) 0.0457(9) Uani 1 1 d . . . . .
O3 O 0.9235(2) 0.91284(16) 0.14774(14) 0.0344(8) Uani 1 1 d . . . . .
O4 O 0.8585(3) 1.00194(16) 0.18602(14) 0.0377(8) Uani 1 1 d . . . . .
O5 O 0.4545(3) 0.83362(17) -0.05796(15) 0.0406(9) Uani 1 1 d . . . . .
O6 O 0.4777(3) 0.88318(19) -0.14410(16) 0.0532(10) Uani 1 1 d . . . . .
O7 O 0.7613(4) 0.5269(2) 0.24340(19) 0.0675(12) Uani 1 1 d G . . . .
H0BA H 0.7679 0.4885 0.2589 0.101 Uiso 1 1 d G U . . .
H2BA H 0.7215 0.5252 0.2073 0.101 Uiso 1 1 d G U . . .
O8 O 1.1407(3) 0.9043(2) 0.2123(2) 0.0853(15) Uani 1 1 d . . . . .
H3BA H 1.1459 0.9316 0.2404 0.128 Uiso 1 1 d R U . . .
H4BA H 1.0768 0.9083 0.1913 0.128 Uiso 1 1 d R U . . .
O9 O 0.2790(4) 0.5944(3) 0.2778(2) 0.0843(15) Uani 1 1 d G . . . .
H5BA H 0.3336 0.6074 0.3052 0.126 Uiso 1 1 d G U . . .
H6BA H 0.2390 0.5691 0.2940 0.126 Uiso 1 1 d G U . . .
O10 O 0.9728(4) 0.5937(2) 0.2766(3) 0.0866(15) Uani 1 1 d G . . . .
H7BA H 0.9128 0.5741 0.2611 0.130 Uiso 1 1 d G U . . .
H8BA H 1.0221 0.5655 0.2908 0.130 Uiso 1 1 d G U . . .
O11 O 0.5733(5) 0.5171(3) 0.2969(3) 0.1021(17) Uani 1 1 d G . . . .
H9BA H 0.5508 0.5483 0.3163 0.153 Uiso 1 1 d G U . . .
H0CA H 0.6242 0.5311 0.2802 0.153 Uiso 1 1 d G U . . .
O13 O 0.6004(6) 0.3305(5) 0.2018(3) 0.071(3) Uani 0.5 1 d . . P . .
H2CA H 0.6642 0.3136 0.2126 0.106 Uiso 0.5 1 d R U P . .
H3CA H 0.5859 0.3523 0.2315 0.106 Uiso 0.5 1 d R U P . .
O14 O 0.3594(7) 0.8895(4) 0.1850(4) 0.193(4) Uani 1 1 d . . . . .
H14A H 0.2963 0.8910 0.1894 0.289 Uiso 1 1 d R U . . .
H14B H 0.3790 0.9261 0.1777 0.289 Uiso 1 1 d R U . . .
O12 O 1.1072(5) 0.6671(3) 0.2176(4) 0.138(3) Uani 1 1 d G . . . .
H4CA H 1.1675 0.6469 0.2310 0.206 Uiso 1 1 d G U . . .
H5CA H 1.0550 0.6464 0.2282 0.206 Uiso 1 1 d G U . . .
O15 O 1.1533(17) 0.8135(8) 0.3729(7) 0.191(7) Uani 0.6 1 d D U P A 1
H15A H 1.1527 0.8035 0.4084 0.287 Uiso 0.6 1 d R U P A 1
C1A C 1.1754(17) 0.7560(9) 0.3397(7) 0.141(6) Uani 0.6 1 d D U P A 1
H1AA H 1.1237 0.7211 0.3425 0.169 Uiso 0.6 1 calc R U P A 1
H1AB H 1.2497 0.7401 0.3555 0.169 Uiso 0.6 1 calc R U P A 1
C1B C 1.162(2) 0.7791(15) 0.2755(8) 0.087(6) Uani 0.6 1 d D U P A 1
H1BA H 1.1179 0.7479 0.2483 0.131 Uiso 0.6 1 calc R U P A 1
H1BB H 1.2326 0.7832 0.2656 0.131 Uiso 0.6 1 calc R U P A 1
H1BC H 1.1254 0.8210 0.2711 0.131 Uiso 0.6 1 calc R U P A 1
O16 O 1.188(3) 0.7887(16) 0.2811(9) 0.109(8) Uani 0.4 1 d D U P B 2
H16 H 1.2484 0.7735 0.2970 0.164 Uiso 0.4 1 d R U P B 2
C1C C 1.139(3) 0.8152(16) 0.3279(11) 0.158(10) Uani 0.4 1 d D U P B 2
H1CA H 1.0596 0.8122 0.3162 0.189 Uiso 0.4 1 calc R U P B 2
H1CB H 1.1598 0.8609 0.3354 0.189 Uiso 0.4 1 calc R U P B 2
C1D C 1.184(2) 0.7734(17) 0.3859(10) 0.133(8) Uani 0.4 1 d D U P B 2
H1DA H 1.2412 0.7449 0.3785 0.199 Uiso 0.4 1 calc R U P B 2
H1DB H 1.1254 0.7475 0.3953 0.199 Uiso 0.4 1 calc R U P B 2
H1DC H 1.2133 0.8019 0.4198 0.199 Uiso 0.4 1 calc R U P B 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
C1 N1 1.341(6) . ?
C1 C2 1.377(7) . ?
C1 H 0.9300 . ?
C2 C3 1.356(8) . ?
C2 HA 0.9300 . ?
C3 C4 1.396(8) . ?
C3 HB 0.9300 . ?
C4 C12 1.413(7) . ?
C4 C5 1.420(8) . ?
C5 C6 1.355(9) . ?
C5 HC 0.9300 . ?
C6 C7 1.423(8) . ?
C6 HD 0.9300 . ?
C7 C11 1.388(7) . ?
C7 C8 1.398(8) . ?
C8 C9 1.375(9) . ?
C8 HE 0.9300 . ?
C9 C10 1.410(8) . ?
C9 HF 0.9300 . ?
C10 N2 1.329(6) . ?
C10 HG 0.9300 . ?
C11 N2 1.357(6) . ?
C11 C12 1.434(7) . ?
C12 N1 1.346(6) . ?
C13 N3 1.314(6) . ?
C13 C14 1.413(7) . ?
C13 HH 0.9300 . ?
C14 C15 1.351(7) . ?
C14 HI 0.9300 . ?
C15 C16 1.406(7) . ?
C15 HJ 0.9300 . ?
C16 C24 1.392(6) . ?
C16 C17 1.433(7) . ?
C17 C18 1.341(8) . ?
C17 HK 0.9300 . ?
C18 C19 1.425(7) . ?
C18 HL 0.9300 . ?
C19 C23 1.397(6) . ?
C19 C20 1.403(8) . ?
C20 C21 1.357(8) . ?
C20 HM 0.9300 . ?
C21 C22 1.395(7) . ?
C21 HN 0.9300 . ?
C22 N4 1.325(6) . ?
C22 HO 0.9300 . ?
C23 N4 1.354(6) . ?
C23 C24 1.428(6) . ?
C24 N3 1.355(6) . ?
C25 N5 1.324(6) . ?
C25 C26 1.406(8) . ?
C25 HP 0.9300 . ?
C26 C27 1.363(8) . ?
C26 HQ 0.9300 . ?
C27 C28 1.390(7) . ?
C27 HR 0.9300 . ?
C28 C36 1.394(7) . ?
C28 C29 1.426(7) . ?
C29 C30 1.345(8) . ?
C29 HS 0.9300 . ?
C30 C31 1.430(8) . ?
C30 HT 0.9300 . ?
C31 C35 1.398(7) . ?
C31 C32 1.412(8) . ?
C32 C33 1.350(8) . ?
C32 HU 0.9300 . ?
C33 C34 1.387(7) . ?
C33 HV 0.9300 . ?
C34 N6 1.324(6) . ?
C34 HW 0.9300 . ?
C35 N6 1.365(6) . ?
C35 C36 1.415(7) . ?
C36 N5 1.353(6) . ?
C37 C38 1.493(7) . ?
C37 HX 0.9600 . ?
C37 HY 0.9600 . ?
C37 HZ 0.9600 . ?
C38 N8 1.348(6) . ?
C38 C39 1.388(7) . ?
C39 C40 1.377(6) . ?
C39 H0AA 0.9300 . ?
C40 N7 1.336(6) . ?
C40 C41 1.493(6) . ?
C41 O2 1.239(6) . ?
C41 O1 1.282(6) . ?
C42 C43 1.494(6) . ?
C42 H2AA 0.9600 . ?
C42 H3AA 0.9600 . ?
C42 H4AA 0.9600 . ?
C43 N10 1.356(6) . ?
C43 C44 1.383(6) . ?
C44 C45 1.380(6) . ?
C44 H5AA 0.9300 . ?
C45 N9 1.348(6) . ?
C45 C46 1.493(6) . ?
C46 O4 1.248(5) . ?
C46 O3 1.260(5) . ?
C47 C48 1.501(7) . ?
C47 H6AA 0.9600 . ?
C47 H7AA 0.9600 . ?
C47 H8AA 0.9600 . ?
C48 N12 1.351(6) . ?
C48 C49 1.379(7) . ?
C49 C50 1.388(6) . ?
C49 H9AA 0.9300 . ?
C50 N11 1.332(6) . ?
C50 C51 1.480(7) . ?
C51 O5 1.261(6) . ?
C51 O6 1.264(6) . ?
Cu1 N7 1.953(4) . ?
Cu1 N12 1.988(4) . ?
Cu1 O1 2.027(3) . ?
Cu1 N1 2.030(4) . ?
Cu1 N2 2.208(4) . ?
Cu2 N9 1.959(4) . ?
Cu2 N8 1.972(4) . ?
Cu2 N4 2.013(4) . ?
Cu2 N3 2.054(4) . ?
Cu2 O3 2.287(3) . ?
Cu3 N10 1.965(4) . ?
Cu3 N5 2.011(4) . ?
Cu3 N6 2.057(4) . ?
Cu3 N11 2.073(4) . ?
Cu3 O5 2.193(3) . ?
N7 N8 1.349(5) . ?
N9 N10 1.362(5) . ?
N11 N12 1.364(5) . ?
O7 H0BA 0.8502 . ?
O7 H2BA 0.8499 . ?
O8 H3BA 0.8297 . ?
O8 H4BA 0.8337 . ?
O9 H5BA 0.8502 . ?
O9 H6BA 0.8494 . ?
O10 H7BA 0.8502 . ?
O10 H8BA 0.8495 . ?
O11 H9BA 0.8493 . ?
O11 H0CA 0.8503 . ?
O13 H2CA 0.8500 . ?
O13 H3CA 0.8506 . ?
O14 H14A 0.8123 . ?
O14 H14B 0.8109 . ?
O12 H4CA 0.8503 . ?
O12 H5CA 0.8500 . ?
O15 C1A 1.444(15) . ?
O15 H15A 0.8199 . ?
C1A C1B 1.482(17) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
O16 C1C 1.425(19) . ?
O16 H16 0.8200 . ?
C1C C1D 1.546(18) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 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
N1 C1 C2 123.7(5) . . ?
N1 C1 H 118.1 . . ?
C2 C1 H 118.1 . . ?
C3 C2 C1 118.7(6) . . ?
C3 C2 HA 120.7 . . ?
C1 C2 HA 120.7 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 HB 119.8 . . ?
C4 C3 HB 119.8 . . ?
C3 C4 C12 117.1(5) . . ?
C3 C4 C5 123.9(6) . . ?
C12 C4 C5 119.0(6) . . ?
C6 C5 C4 121.0(6) . . ?
C6 C5 HC 119.5 . . ?
C4 C5 HC 119.5 . . ?
C5 C6 C7 121.2(6) . . ?
C5 C6 HD 119.4 . . ?
C7 C6 HD 119.4 . . ?
C11 C7 C8 117.1(6) . . ?
C11 C7 C6 119.3(6) . . ?
C8 C7 C6 123.6(6) . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 HE 119.8 . . ?
C7 C8 HE 119.8 . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 HF 120.9 . . ?
C10 C9 HF 120.9 . . ?
N2 C10 C9 122.5(6) . . ?
N2 C10 HG 118.7 . . ?
C9 C10 HG 118.7 . . ?
N2 C11 C7 123.5(5) . . ?
N2 C11 C12 116.3(5) . . ?
C7 C11 C12 120.1(5) . . ?
N1 C12 C4 122.5(5) . . ?
N1 C12 C11 118.2(4) . . ?
C4 C12 C11 119.3(5) . . ?
N3 C13 C14 122.1(5) . . ?
N3 C13 HH 118.9 . . ?
C14 C13 HH 118.9 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 HI 120.2 . . ?
C13 C14 HI 120.2 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 HJ 120.3 . . ?
C16 C15 HJ 120.3 . . ?
C24 C16 C15 117.2(5) . . ?
C24 C16 C17 118.4(5) . . ?
C15 C16 C17 124.3(5) . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 HK 119.2 . . ?
C16 C17 HK 119.2 . . ?
C17 C18 C19 120.9(5) . . ?
C17 C18 HL 119.6 . . ?
C19 C18 HL 119.6 . . ?
C23 C19 C20 116.6(5) . . ?
C23 C19 C18 118.9(5) . . ?
C20 C19 C18 124.6(5) . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 HM 120.3 . . ?
C19 C20 HM 120.2 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 HN 119.8 . . ?
C22 C21 HN 119.8 . . ?
N4 C22 C21 121.6(5) . . ?
N4 C22 HO 119.2 . . ?
C21 C22 HO 119.2 . . ?
N4 C23 C19 123.6(4) . . ?
N4 C23 C24 116.4(4) . . ?
C19 C23 C24 120.0(4) . . ?
N3 C24 C16 123.3(4) . . ?
N3 C24 C23 116.7(4) . . ?
C16 C24 C23 120.1(4) . . ?
N5 C25 C26 121.2(5) . . ?
N5 C25 HP 119.4 . . ?
C26 C25 HP 119.4 . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 HQ 119.5 . . ?
C25 C26 HQ 119.6 . . ?
C26 C27 C28 118.6(5) . . ?
C26 C27 HR 120.7 . . ?
C28 C27 HR 120.7 . . ?
C27 C28 C36 117.5(5) . . ?
C27 C28 C29 124.4(5) . . ?
C36 C28 C29 118.0(5) . . ?
C30 C29 C28 122.1(5) . . ?
C30 C29 HS 118.9 . . ?
C28 C29 HS 118.9 . . ?
C29 C30 C31 120.5(5) . . ?
C29 C30 HT 119.7 . . ?
C31 C30 HT 119.7 . . ?
C35 C31 C32 117.4(5) . . ?
C35 C31 C30 118.4(5) . . ?
C32 C31 C30 124.2(5) . . ?
C33 C32 C31 118.8(5) . . ?
C33 C32 HU 120.6 . . ?
C31 C32 HU 120.6 . . ?
C32 C33 C34 120.0(6) . . ?
C32 C33 HV 120.0 . . ?
C34 C33 HV 120.0 . . ?
N6 C34 C33 124.0(5) . . ?
N6 C34 HW 118.0 . . ?
C33 C34 HW 118.0 . . ?
N6 C35 C31 123.4(5) . . ?
N6 C35 C36 116.0(4) . . ?
C31 C35 C36 120.6(5) . . ?
N5 C36 C28 123.8(5) . . ?
N5 C36 C35 115.9(4) . . ?
C28 C36 C35 120.3(5) . . ?
C38 C37 HX 109.5 . . ?
C38 C37 HY 109.5 . . ?
HX C37 HY 109.5 . . ?
C38 C37 HZ 109.5 . . ?
HX C37 HZ 109.5 . . ?
HY C37 HZ 109.5 . . ?
N8 C38 C39 109.6(4) . . ?
N8 C38 C37 121.7(4) . . ?
C39 C38 C37 128.8(4) . . ?
C40 C39 C38 104.4(4) . . ?
C40 C39 H0AA 127.8 . . ?
C38 C39 H0AA 127.8 . . ?
N7 C40 C39 109.8(4) . . ?
N7 C40 C41 115.5(4) . . ?
C39 C40 C41 134.7(4) . . ?
O2 C41 O1 125.1(4) . . ?
O2 C41 C40 120.1(4) . . ?
O1 C41 C40 114.7(4) . . ?
C43 C42 H2AA 109.5 . . ?
C43 C42 H3AA 109.5 . . ?
H2AA C42 H3AA 109.5 . . ?
C43 C42 H4AA 109.5 . . ?
H2AA C42 H4AA 109.5 . . ?
H3AA C42 H4AA 109.5 . . ?
N10 C43 C44 109.3(4) . . ?
N10 C43 C42 122.0(4) . . ?
C44 C43 C42 128.7(4) . . ?
C45 C44 C43 105.4(4) . . ?
C45 C44 H5AA 127.3 . . ?
C43 C44 H5AA 127.3 . . ?
N9 C45 C44 109.3(4) . . ?
N9 C45 C46 117.9(4) . . ?
C44 C45 C46 132.7(4) . . ?
O4 C46 O3 125.5(4) . . ?
O4 C46 C45 118.1(4) . . ?
O3 C46 C45 116.3(4) . . ?
C48 C47 H6AA 109.5 . . ?
C48 C47 H7AA 109.5 . . ?
H6AA C47 H7AA 109.5 . . ?
C48 C47 H8AA 109.5 . . ?
H6AA C47 H8AA 109.5 . . ?
H7AA C47 H8AA 109.5 . . ?
N12 C48 C49 109.0(4) . . ?
N12 C48 C47 121.7(4) . . ?
C49 C48 C47 129.4(4) . . ?
C48 C49 C50 105.4(4) . . ?
C48 C49 H9AA 127.3 . . ?
C50 C49 H9AA 127.3 . . ?
N11 C50 C49 109.2(4) . . ?
N11 C50 C51 117.7(4) . . ?
C49 C50 C51 133.1(5) . . ?
O5 C51 O6 125.6(5) . . ?
O5 C51 C50 116.7(4) . . ?
O6 C51 C50 117.6(5) . . ?
N7 Cu1 N12 95.98(15) . . ?
N7 Cu1 O1 81.78(14) . . ?
N12 Cu1 O1 148.79(15) . . ?
N7 Cu1 N1 171.42(16) . . ?
N12 Cu1 N1 91.59(15) . . ?
O1 Cu1 N1 89.66(15) . . ?
N7 Cu1 N2 101.79(16) . . ?
N12 Cu1 N2 117.97(16) . . ?
O1 Cu1 N2 92.77(15) . . ?
N1 Cu1 N2 78.04(16) . . ?
N9 Cu2 N8 94.91(15) . . ?
N9 Cu2 N4 166.64(15) . . ?
N8 Cu2 N4 95.39(15) . . ?
N9 Cu2 N3 92.80(15) . . ?
N8 Cu2 N3 157.09(15) . . ?
N4 Cu2 N3 80.88(15) . . ?
N9 Cu2 O3 78.07(13) . . ?
N8 Cu2 O3 113.03(13) . . ?
N4 Cu2 O3 90.06(13) . . ?
N3 Cu2 O3 89.67(13) . . ?
N10 Cu3 N5 170.77(16) . . ?
N10 Cu3 N6 91.53(15) . . ?
N5 Cu3 N6 79.59(16) . . ?
N10 Cu3 N11 95.43(15) . . ?
N5 Cu3 N11 93.34(15) . . ?
N6 Cu3 N11 145.28(15) . . ?
N10 Cu3 O5 92.15(14) . . ?
N5 Cu3 O5 92.58(15) . . ?
N6 Cu3 O5 136.49(14) . . ?
N11 Cu3 O5 77.28(14) . . ?
C1 N1 C12 117.5(4) . . ?
C1 N1 Cu1 126.1(3) . . ?
C12 N1 Cu1 116.4(3) . . ?
C10 N2 C11 118.1(5) . . ?
C10 N2 Cu1 130.8(4) . . ?
C11 N2 Cu1 111.0(3) . . ?
C13 N3 C24 118.3(4) . . ?
C13 N3 Cu2 129.5(3) . . ?
C24 N3 Cu2 112.2(3) . . ?
C22 N4 C23 118.2(4) . . ?
C22 N4 Cu2 127.9(3) . . ?
C23 N4 Cu2 113.8(3) . . ?
C25 N5 C36 117.9(4) . . ?
C25 N5 Cu3 126.9(4) . . ?
C36 N5 Cu3 115.0(3) . . ?
C34 N6 C35 116.4(4) . . ?
C34 N6 Cu3 130.4(3) . . ?
C35 N6 Cu3 112.9(3) . . ?
C40 N7 N8 108.7(3) . . ?
C40 N7 Cu1 113.7(3) . . ?
N8 N7 Cu1 137.5(3) . . ?
C38 N8 N7 107.6(4) . . ?
C38 N8 Cu2 130.5(3) . . ?
N7 N8 Cu2 121.4(3) . . ?
C45 N9 N10 108.4(3) . . ?
C45 N9 Cu2 116.4(3) . . ?
N10 N9 Cu2 133.9(3) . . ?
C43 N10 N9 107.7(3) . . ?
C43 N10 Cu3 130.0(3) . . ?
N9 N10 Cu3 120.4(3) . . ?
C50 N11 N12 108.6(4) . . ?
C50 N11 Cu3 113.2(3) . . ?
N12 N11 Cu3 137.3(3) . . ?
C48 N12 N11 107.8(4) . . ?
C48 N12 Cu1 129.3(3) . . ?
N11 N12 Cu1 112.2(3) . . ?
C41 O1 Cu1 113.6(3) . . ?
C46 O3 Cu2 110.1(3) . . ?
C51 O5 Cu3 112.4(3) . . ?
H0BA O7 H2BA 109.5 . . ?
H3BA O8 H4BA 105.5 . . ?
H5BA O9 H6BA 109.5 . . ?
H7BA O10 H8BA 109.5 . . ?
H9BA O11 H0CA 109.5 . . ?
H2CA O13 H3CA 109.5 . . ?
H14A O14 H14B 109.3 . . ?
H4CA O12 H5CA 109.4 . . ?
C1A O15 H15A 109.6 . . ?
O15 C1A C1B 104.2(16) . . ?
O15 C1A H1AA 110.8 . . ?
C1B C1A H1AA 111.6 . . ?
O15 C1A H1AB 110.9 . . ?
C1B C1A H1AB 110.3 . . ?
H1AA C1A H1AB 108.9 . . ?
C1A C1B H1BA 108.8 . . ?
C1A C1B H1BB 110.1 . . ?
H1BA C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1C O16 H16 108.8 . . ?
O16 C1C C1D 105.9(19) . . ?
O16 C1C H1CA 109.7 . . ?
C1D C1C H1CA 110.5 . . ?
O16 C1C H1CB 111.4 . . ?
C1D C1C H1CB 110.6 . . ?
H1CA C1C H1CB 108.7 . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C1C C1D H1DC 109.4 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 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
N1 C1 C2 C3 -1.3(9) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C3 C4 C12 2.4(9) . . . . ?
C2 C3 C4 C5 -178.5(6) . . . . ?
C3 C4 C5 C6 -178.2(7) . . . . ?
C12 C4 C5 C6 0.9(10) . . . . ?
C4 C5 C6 C7 0.9(11) . . . . ?
C5 C6 C7 C11 -2.7(10) . . . . ?
C5 C6 C7 C8 176.5(7) . . . . ?
C11 C7 C8 C9 0.0(9) . . . . ?
C6 C7 C8 C9 -179.2(6) . . . . ?
C7 C8 C9 C10 0.0(10) . . . . ?
C8 C9 C10 N2 -0.3(10) . . . . ?
C8 C7 C11 N2 0.4(8) . . . . ?
C6 C7 C11 N2 179.6(6) . . . . ?
C8 C7 C11 C12 -176.6(5) . . . . ?
C6 C7 C11 C12 2.7(8) . . . . ?
C3 C4 C12 N1 -2.1(8) . . . . ?
C5 C4 C12 N1 178.8(6) . . . . ?
C3 C4 C12 C11 178.2(5) . . . . ?
C5 C4 C12 C11 -0.9(8) . . . . ?
N2 C11 C12 N1 2.2(7) . . . . ?
C7 C11 C12 N1 179.4(5) . . . . ?
N2 C11 C12 C4 -178.1(5) . . . . ?
C7 C11 C12 C4 -0.9(8) . . . . ?
N3 C13 C14 C15 0.5(8) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C14 C15 C16 C24 -0.2(7) . . . . ?
C14 C15 C16 C17 179.6(5) . . . . ?
C24 C16 C17 C18 -2.1(8) . . . . ?
C15 C16 C17 C18 178.1(5) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C17 C18 C19 C23 2.7(8) . . . . ?
C17 C18 C19 C20 -178.5(5) . . . . ?
C23 C19 C20 C21 -2.4(8) . . . . ?
C18 C19 C20 C21 178.8(5) . . . . ?
C19 C20 C21 C22 4.7(9) . . . . ?
C20 C21 C22 N4 -3.3(9) . . . . ?
C20 C19 C23 N4 -1.3(7) . . . . ?
C18 C19 C23 N4 177.6(4) . . . . ?
C20 C19 C23 C24 177.8(5) . . . . ?
C18 C19 C23 C24 -3.4(7) . . . . ?
C15 C16 C24 N3 1.0(7) . . . . ?
C17 C16 C24 N3 -178.8(4) . . . . ?
C15 C16 C24 C23 -178.8(4) . . . . ?
C17 C16 C24 C23 1.4(7) . . . . ?
N4 C23 C24 N3 0.6(6) . . . . ?
C19 C23 C24 N3 -178.5(4) . . . . ?
N4 C23 C24 C16 -179.5(4) . . . . ?
C19 C23 C24 C16 1.4(7) . . . . ?
N5 C25 C26 C27 1.5(9) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C26 C27 C28 C36 -0.2(7) . . . . ?
C26 C27 C28 C29 178.5(5) . . . . ?
C27 C28 C29 C30 -177.6(5) . . . . ?
C36 C28 C29 C30 1.1(8) . . . . ?
C28 C29 C30 C31 -1.8(9) . . . . ?
C29 C30 C31 C35 0.9(8) . . . . ?
C29 C30 C31 C32 -179.3(5) . . . . ?
C35 C31 C32 C33 -0.8(8) . . . . ?
C30 C31 C32 C33 179.4(6) . . . . ?
C31 C32 C33 C34 0.4(9) . . . . ?
C32 C33 C34 N6 0.4(9) . . . . ?
C32 C31 C35 N6 0.4(7) . . . . ?
C30 C31 C35 N6 -179.8(5) . . . . ?
C32 C31 C35 C36 -179.1(4) . . . . ?
C30 C31 C35 C36 0.7(7) . . . . ?
C27 C28 C36 N5 -0.5(7) . . . . ?
C29 C28 C36 N5 -179.2(5) . . . . ?
C27 C28 C36 C35 179.3(4) . . . . ?
C29 C28 C36 C35 0.6(7) . . . . ?
N6 C35 C36 N5 -1.2(6) . . . . ?
C31 C35 C36 N5 178.4(4) . . . . ?
N6 C35 C36 C28 179.0(4) . . . . ?
C31 C35 C36 C28 -1.5(7) . . . . ?
N8 C38 C39 C40 -0.1(5) . . . . ?
C37 C38 C39 C40 180.0(5) . . . . ?
C38 C39 C40 N7 0.1(5) . . . . ?
C38 C39 C40 C41 178.6(5) . . . . ?
N7 C40 C41 O2 177.4(4) . . . . ?
C39 C40 C41 O2 -1.1(8) . . . . ?
N7 C40 C41 O1 -3.8(6) . . . . ?
C39 C40 C41 O1 177.7(5) . . . . ?
N10 C43 C44 C45 0.0(5) . . . . ?
C42 C43 C44 C45 179.0(5) . . . . ?
C43 C44 C45 N9 0.3(5) . . . . ?
C43 C44 C45 C46 179.2(5) . . . . ?
N9 C45 C46 O4 -176.8(4) . . . . ?
C44 C45 C46 O4 4.3(8) . . . . ?
N9 C45 C46 O3 4.0(6) . . . . ?
C44 C45 C46 O3 -174.8(5) . . . . ?
N12 C48 C49 C50 -0.9(5) . . . . ?
C47 C48 C49 C50 -180.0(5) . . . . ?
C48 C49 C50 N11 0.8(5) . . . . ?
C48 C49 C50 C51 -176.0(5) . . . . ?
N11 C50 C51 O5 -1.1(6) . . . . ?
C49 C50 C51 O5 175.5(5) . . . . ?
N11 C50 C51 O6 -179.3(4) . . . . ?
C49 C50 C51 O6 -2.7(8) . . . . ?
C2 C1 N1 C12 1.7(8) . . . . ?
C2 C1 N1 Cu1 -177.6(4) . . . . ?
C4 C12 N1 C1 0.1(8) . . . . ?
C11 C12 N1 C1 179.7(5) . . . . ?
C4 C12 N1 Cu1 179.5(4) . . . . ?
C11 C12 N1 Cu1 -0.9(6) . . . . ?
C9 C10 N2 C11 0.7(8) . . . . ?
C9 C10 N2 Cu1 179.0(4) . . . . ?
C7 C11 N2 C10 -0.7(8) . . . . ?
C12 C11 N2 C10 176.4(5) . . . . ?
C7 C11 N2 Cu1 -179.4(4) . . . . ?
C12 C11 N2 Cu1 -2.3(5) . . . . ?
C14 C13 N3 C24 0.2(7) . . . . ?
C14 C13 N3 Cu2 -178.8(3) . . . . ?
C16 C24 N3 C13 -1.0(7) . . . . ?
C23 C24 N3 C13 178.8(4) . . . . ?
C16 C24 N3 Cu2 178.2(4) . . . . ?
C23 C24 N3 Cu2 -2.0(5) . . . . ?
C21 C22 N4 C23 -0.5(7) . . . . ?
C21 C22 N4 Cu2 -177.5(4) . . . . ?
C19 C23 N4 C22 2.7(7) . . . . ?
C24 C23 N4 C22 -176.3(4) . . . . ?
C19 C23 N4 Cu2 -179.8(4) . . . . ?
C24 C23 N4 Cu2 1.1(5) . . . . ?
C26 C25 N5 C36 -2.0(8) . . . . ?
C26 C25 N5 Cu3 172.3(4) . . . . ?
C28 C36 N5 C25 1.6(7) . . . . ?
C35 C36 N5 C25 -178.2(4) . . . . ?
C28 C36 N5 Cu3 -173.4(4) . . . . ?
C35 C36 N5 Cu3 6.8(5) . . . . ?
C33 C34 N6 C35 -0.8(8) . . . . ?
C33 C34 N6 Cu3 -175.1(4) . . . . ?
C31 C35 N6 C34 0.4(7) . . . . ?
C36 C35 N6 C34 179.9(4) . . . . ?
C31 C35 N6 Cu3 175.7(4) . . . . ?
C36 C35 N6 Cu3 -4.8(5) . . . . ?
C39 C40 N7 N8 -0.1(5) . . . . ?
C41 C40 N7 N8 -178.9(4) . . . . ?
C39 C40 N7 Cu1 175.6(3) . . . . ?
C41 C40 N7 Cu1 -3.2(5) . . . . ?
C39 C38 N8 N7 0.0(5) . . . . ?
C37 C38 N8 N7 180.0(4) . . . . ?
C39 C38 N8 Cu2 172.2(3) . . . . ?
C37 C38 N8 Cu2 -7.9(7) . . . . ?
C40 N7 N8 C38 0.0(5) . . . . ?
Cu1 N7 N8 C38 -174.2(4) . . . . ?
C40 N7 N8 Cu2 -173.0(3) . . . . ?
Cu1 N7 N8 Cu2 12.8(6) . . . . ?
C44 C45 N9 N10 -0.6(5) . . . . ?
C46 C45 N9 N10 -179.6(4) . . . . ?
C44 C45 N9 Cu2 167.9(3) . . . . ?
C46 C45 N9 Cu2 -11.2(5) . . . . ?
C44 C43 N10 N9 -0.4(5) . . . . ?
C42 C43 N10 N9 -179.4(5) . . . . ?
C44 C43 N10 Cu3 163.8(3) . . . . ?
C42 C43 N10 Cu3 -15.3(7) . . . . ?
C45 N9 N10 C43 0.6(5) . . . . ?
Cu2 N9 N10 C43 -165.0(3) . . . . ?
C45 N9 N10 Cu3 -165.4(3) . . . . ?
Cu2 N9 N10 Cu3 29.0(5) . . . . ?
C49 C50 N11 N12 -0.3(5) . . . . ?
C51 C50 N11 N12 177.0(4) . . . . ?
C49 C50 N11 Cu3 170.9(3) . . . . ?
C51 C50 N11 Cu3 -11.8(5) . . . . ?
C49 C48 N12 N11 0.8(5) . . . . ?
C47 C48 N12 N11 179.9(4) . . . . ?
C49 C48 N12 Cu1 141.6(4) . . . . ?
C47 C48 N12 Cu1 -39.2(6) . . . . ?
C50 N11 N12 C48 -0.3(5) . . . . ?
Cu3 N11 N12 C48 -168.3(3) . . . . ?
C50 N11 N12 Cu1 -148.4(3) . . . . ?
Cu3 N11 N12 Cu1 43.6(5) . . . . ?
O2 C41 O1 Cu1 -172.7(4) . . . . ?
C40 C41 O1 Cu1 8.6(5) . . . . ?
O4 C46 O3 Cu2 -175.2(4) . . . . ?
C45 C46 O3 Cu2 3.9(5) . . . . ?
O6 C51 O5 Cu3 -169.4(4) . . . . ?
C50 C51 O5 Cu3 12.6(5) . . . . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-2

