# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_sad_sq
_database_code_depnum_ccdc_archive 'CCDC 1959418'
loop_
_audit_author_name
_audit_author_address
'Junyi Qiao'
;Jilin University
China
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2020-07-29 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            'C144 H119 Cu8 N24 O40'
_chemical_formula_weight         3333.95

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'
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      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'

_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'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   36.6444(4)
_cell_length_b                   36.6444(4)
_cell_length_c                   19.2547(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25855.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9377
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.428
_exptl_crystal_F_000             3406
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.348
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79139
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6445
_reflns_number_gt                4133
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1050P)²+33.0427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6445
_refine_ls_number_parameters     191
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1803
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C9 C 0.73189(8) 0.26811(8) 0.4608(2) 0.104(2) Uani 1 2 d S T P . .
H9A H 0.7076 0.2621 0.4442 0.125 Uiso 0.5 1 calc R U P . .
H9B H 0.7379 0.2924 0.4442 0.125 Uiso 0.5 1 calc R U P . .
C10 C 0.79299(10) 0.25241(12) 0.46005(15) 0.1137(17) Uani 1 1 d . . . . .
H10A H 0.7996 0.2765 0.4433 0.136 Uiso 1 1 calc R U . . .
H10B H 0.8111 0.2353 0.4433 0.136 Uiso 1 1 calc R U . . .
O3A O 0.7390(5) 0.5000 0.2252(9) 0.118(4) Uani 0.437(7) 2 d DS TU P A 1
C8A C 0.7399(6) 0.5000 0.2835(9) 0.122(3) Uani 0.437(7) 2 d DS TU P A 1
N2A N 0.7384(4) 0.46940(19) 0.3245(5) 0.122(3) Uani 0.437(7) 1 d D U P A 1
H2A H 0.7369 0.4734 0.3684 0.146 Uiso 0.437(7) 1 calc R U P A 1
C3A C 0.7390(3) 0.43247(17) 0.3047(5) 0.116(2) Uani 0.437(7) 1 d DG U P A 1
C4A C 0.7402(3) 0.40754(19) 0.3590(4) 0.110(2) Uani 0.437(7) 1 d DG U P A 1
H4A H 0.7384 0.4156 0.4047 0.132 Uiso 0.437(7) 1 calc R U P A 1
C5A C 0.7440(3) 0.37051(17) 0.3451(5) 0.096(2) Uani 0.437(7) 1 d DG U P A 1
H5A H 0.7448 0.3538 0.3815 0.115 Uiso 0.437(7) 1 calc R U P A 1
C6A C 0.7466(4) 0.3584(2) 0.2769(6) 0.0822(19) Uani 0.437(7) 1 d DG U P A 1
C1A C 0.7453(5) 0.3834(3) 0.2225(5) 0.106(2) Uani 0.437(7) 1 d DG U P A 1
H1A H 0.7471 0.3753 0.1769 0.127 Uiso 0.437(7) 1 calc R U P A 1
C2A C 0.7416(4) 0.4204(3) 0.2364(4) 0.119(2) Uani 0.437(7) 1 d DG U P A 1
H2A1 H 0.7407 0.4371 0.2001 0.143 Uiso 0.437(7) 1 calc R U P A 1
C7A C 0.7505(5) 0.3185(3) 0.2637(7) 0.064(2) Uani 0.437(7) 1 d D U P A 1
O3B O 0.7574(4) 0.5000 0.2253(7) 0.139(5) Uani 0.563(7) 2 d DS TU P A 2
C8B C 0.7628(5) 0.5000 0.2830(7) 0.125(3) Uani 0.563(7) 2 d DS TU P A 2
N2B N 0.7684(3) 0.46948(15) 0.3233(4) 0.124(2) Uani 0.563(7) 1 d D U P A 2
C3B C 0.7624(3) 0.43296(13) 0.3040(4) 0.113(2) Uani 0.563(7) 1 d DG U P A 2
C4B C 0.7679(3) 0.40779(14) 0.3570(3) 0.107(2) Uani 0.563(7) 1 d DG U P A 2
H4B H 0.7741 0.4158 0.4013 0.129 Uiso 0.563(7) 1 calc R U P A 2
C5B C 0.7642(2) 0.37070(13) 0.3438(4) 0.096(2) Uani 0.563(7) 1 d DG U P A 2
H5B H 0.7678 0.3539 0.3792 0.115 Uiso 0.563(7) 1 calc R U P A 2
C6B C 0.7549(3) 0.35877(15) 0.2775(4) 0.0803(17) Uani 0.563(7) 1 d DG U P A 2
C1B C 0.7494(3) 0.3839(2) 0.2246(4) 0.103(2) Uani 0.563(7) 1 d DG U P A 2
H1B H 0.7432 0.3760 0.1802 0.124 Uiso 0.563(7) 1 calc R U P A 2
C2B C 0.7532(3) 0.4210(2) 0.2378(3) 0.116(2) Uani 0.563(7) 1 d DG U P A 2
H2B H 0.7495 0.4379 0.2023 0.139 Uiso 0.563(7) 1 calc R U P A 2
C7B C 0.7508(4) 0.3189(2) 0.2637(5) 0.0610(19) Uani 0.563(7) 1 d D U P A 2
Cu1 Cu 0.75546(2) 0.24454(2) 0.31795(2) 0.03513(17) Uani 1 2 d S T P A .
N1 N 0.75753(5) 0.24247(5) 0.43293(13) 0.0382(6) Uani 1 2 d S T P . .
O1 O 0.74525(6) 0.30806(5) 0.20268(10) 0.0646(6) Uani 1 1 d D . . . .
O2 O 0.75560(6) 0.29812(5) 0.31508(9) 0.0633(5) Uani 1 1 d 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
C9 N1 1.432(5) . ?
C9 C9 1.511(8) 18_556 ?
C10 N1 1.447(4) . ?
C10 C10 1.538(6) 18_556 ?
O3A C8A 1.123(14) . ?
C8A N2A 1.372(10) 21_565 ?
C8A N2A 1.372(10) . ?
N2A C3A 1.406(8) . ?
C3A C4A 1.3900 . ?
C3A C2A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A C1A 1.3900 . ?
C6A C7A 1.493(10) . ?
C1A C2A 1.3900 . ?
C7A O2 1.253(12) . ?
C7A O1 1.251(12) . ?
O3B C8B 1.129(12) . ?
C8B N2B 1.377(8) 21_565 ?
C8B N2B 1.377(8) . ?
N2B C3B 1.406(6) . ?
C3B C4B 1.3900 . ?
C3B C2B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C6B C1B 1.3900 . ?
C6B C7B 1.493(8) . ?
C1B C2B 1.3900 . ?
C7B O2 1.260(10) . ?
C7B O1 1.257(9) . ?
Cu1 O2 1.9645(19) 23_665 ?
Cu1 O2 1.9645(19) . ?
Cu1 O1 1.9680(19) 25_655 ?
Cu1 O1 1.9680(19) 15_545 ?
Cu1 N1 2.217(3) . ?
Cu1 Cu1 2.6772(7) 25_655 ?
N1 C10 1.447(4) 23_665 ?
O1 Cu1 1.9681(19) 25_655 ?

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 C9 C9 111.96(19) . 18_556 ?
N1 C10 C10 111.15(15) . 18_556 ?
O3A C8A N2A 125.0(7) . 21_565 ?
O3A C8A N2A 125.0(7) . . ?
N2A C8A N2A 109.7(13) 21_565 . ?
C8A N2A C3A 129.1(8) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A N2A 115.4(6) . . ?
C2A C3A N2A 124.3(6) . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C1A C6A C5A 120.0 . . ?
C1A C6A C7A 121.3(7) . . ?
C5A C6A C7A 118.7(7) . . ?
C6A C1A C2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
O2 C7A O1 125.7(9) . . ?
O2 C7A C6A 117.7(9) . . ?
O1 C7A C6A 116.3(9) . . ?
O3B C8B N2B 125.5(5) . 21_565 ?
O3B C8B N2B 125.5(5) . . ?
N2B C8B N2B 108.6(10) 21_565 . ?
C8B N2B C3B 126.9(6) . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B N2B 114.5(4) . . ?
C2B C3B N2B 125.4(5) . . ?
C3B C4B C5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B C7B 119.7(6) . . ?
C1B C6B C7B 120.3(6) . . ?
C2B C1B C6B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
O2 C7B O1 124.5(7) . . ?
O2 C7B C6B 115.9(7) . . ?
O1 C7B C6B 119.4(7) . . ?
O2 Cu1 O2 90.25(12) 23_665 . ?
O2 Cu1 O1 88.77(8) 23_665 25_655 ?
O2 Cu1 O1 166.73(9) . 25_655 ?
O2 Cu1 O1 166.73(9) 23_665 15_545 ?
O2 Cu1 O1 88.77(8) . 15_545 ?
O1 Cu1 O1 89.16(13) 25_655 15_545 ?
O2 Cu1 N1 93.56(7) 23_665 . ?
O2 Cu1 N1 93.56(7) . . ?
O1 Cu1 N1 99.71(8) 25_655 . ?
O1 Cu1 N1 99.71(8) 15_545 . ?
O2 Cu1 Cu1 79.83(5) 23_665 25_655 ?
O2 Cu1 Cu1 79.83(5) . 25_655 ?
O1 Cu1 Cu1 86.98(6) 25_655 25_655 ?
O1 Cu1 Cu1 86.98(6) 15_545 25_655 ?
N1 Cu1 Cu1 170.55(8) . 25_655 ?
C9 N1 C10 106.8(2) . . ?
C9 N1 C10 106.8(2) . 23_665 ?
C10 N1 C10 108.8(4) . 23_665 ?
C9 N1 Cu1 109.2(2) . . ?
C10 N1 Cu1 112.49(16) . . ?
C10 N1 Cu1 112.49(16) 23_665 . ?
C7A O1 Cu1 119.4(5) . 25_655 ?
C7B O1 Cu1 120.0(4) . 25_655 ?
C7A O2 Cu1 128.1(5) . . ?
C7B O2 Cu1 128.7(4) . . ?

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
O3A C8A N2A C3A 6(3) . . . . ?
N2A C8A N2A C3A 179.7(7) 21_565 . . . ?
C8A N2A C3A C4A 174.8(14) . . . . ?
C8A N2A C3A C2A 0.6(18) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
N2A C3A C4A C5A -174.5(8) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C4A C5A C6A C7A -179.9(3) . . . . ?
C5A C6A C1A C2A 0.0 . . . . ?
C7A C6A C1A C2A 179.9(3) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
N2A C3A C2A C1A 174.0(8) . . . . ?
C1A C6A C7A O2 172.0(11) . . . . ?
C5A C6A C7A O2 -8.1(11) . . . . ?
C1A C6A C7A O1 -14.2(15) . . . . ?
C5A C6A C7A O1 165.8(14) . . . . ?
O3B C8B N2B C3B -12(3) . . . . ?
N2B C8B N2B C3B 174.1(6) 21_565 . . . ?
C8B N2B C3B C4B -175.5(11) . . . . ?
C8B N2B C3B C2B 7.0(15) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
N2B C3B C4B C5B -177.7(6) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B C7B -179.8(2) . . . . ?
C5B C6B C1B C2B 0.0 . . . . ?
C7B C6B C1B C2B 179.8(2) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
N2B C3B C2B C1B 177.4(7) . . . . ?
C5B C6B C7B O2 1.1(9) . . . . ?
C1B C6B C7B O2 -178.7(8) . . . . ?
C5B C6B C7B O1 -174.5(11) . . . . ?
C1B C6B C7B O1 5.7(11) . . . . ?
C9 C9 N1 C10 -58.13(19) 18_556 . . . ?
C9 C9 N1 C10 58.12(19) 18_556 . . 23_665 ?
C9 C9 N1 Cu1 179.999(1) 18_556 . . . ?
C10 C10 N1 C9 57.6(2) 18_556 . . . ?
C10 C10 N1 C10 -57.3(3) 18_556 . . 23_665 ?
C10 C10 N1 Cu1 177.39(7) 18_556 . . . ?
O2 C7A O1 Cu1 0(2) . . . 25_655 ?
C6A C7A O1 Cu1 -173.3(4) . . . 25_655 ?
O2 C7B O1 Cu1 -1.1(17) . . . 25_655 ?
C6B C7B O1 Cu1 174.0(3) . . . 25_655 ?
O1 C7A O2 Cu1 -2(3) . . . . ?
C6A C7A O2 Cu1 171.2(3) . . . . ?
O1 C7B O2 Cu1 -0.9(19) . . . . ?
C6B C7B O2 Cu1 -176.2(2) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.047




####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1959419'
loop_
_audit_author_name
_audit_author_address
'Junyi Qiao'
;Jilin University
China
;
_audit_update_record             
;
2019-10-15 deposited with the CCDC.	2020-07-29 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            'C40 H28 Cu2 N6 O10'
_chemical_formula_weight         879.76

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                   37.134(3)
_cell_length_b                   27.084(3)
_cell_length_c                   24.826(4)
_cell_angle_alpha                90
_cell_angle_beta                 131.120(2)
_cell_angle_gamma                90
_cell_volume                     18809(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    3584
_cell_measurement_theta_min      2.226
_cell_measurement_theta_max      25.028

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.621
_exptl_crystal_F_000             3584
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.480
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72563
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             16497
_reflns_number_gt                10686
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1135P)²+12.8888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16497
_refine_ls_number_parameters     523
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1911
_refine_ls_wR_factor_gt          0.1702
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37249(11) 0.17961(12) 0.57279(16) 0.0367(7) Uani 1 1 d . . . . .
C2 C 0.38232(11) 0.13690(12) 0.61823(17) 0.0424(8) Uani 1 1 d . . . . .
C3 C 0.34579(13) 0.10914(15) 0.6051(2) 0.0613(11) Uani 1 1 d . . . . .
H3 H 0.3144 0.1187 0.5679 0.074 Uiso 1 1 calc R U . . .
C4 C 0.35385(14) 0.06863(16) 0.6441(2) 0.0744(14) Uani 1 1 d . . . . .
H4 H 0.3284 0.0505 0.6328 0.089 Uiso 1 1 calc R U . . .
C5 C 0.40124(15) 0.05468(18) 0.7018(3) 0.0800(15) Uani 1 1 d . . . . .
C6 C 0.43790(15) 0.08270(19) 0.7162(3) 0.0956(19) Uani 1 1 d . . . . .
H6 H 0.4695 0.0740 0.7542 0.115 Uiso 1 1 calc R U . . .
C7 C 0.42847(14) 0.12293(16) 0.6755(2) 0.0729(13) Uani 1 1 d . . . . .
H7 H 0.4538 0.1413 0.6866 0.087 Uiso 1 1 calc R U . . .
C8 C 0.38553(19) -0.0160(2) 0.7492(3) 0.0940(18) Uani 1 1 d . . . . .
C9 C 0.39730(17) -0.08549(18) 0.8244(3) 0.0844(16) Uani 1 1 d . . . . .
C10 C 0.35309(16) -0.08992(18) 0.8027(3) 0.0856(16) Uani 1 1 d . . . . .
H10 H 0.3283 -0.0706 0.7649 0.103 Uiso 1 1 calc R U . . .
C11 C 0.34410(15) -0.12217(16) 0.8351(2) 0.0743(13) Uani 1 1 d . . . . .
H11 H 0.3134 -0.1237 0.8193 0.089 Uiso 1 1 calc R U . . .
C12 C 0.37926(13) -0.15242(14) 0.8906(2) 0.0554(10) Uani 1 1 d . . . . .
C13 C 0.42300(16) -0.14875(19) 0.9122(3) 0.0976(19) Uani 1 1 d . . . . .
H13 H 0.4476 -0.1681 0.9501 0.117 Uiso 1 1 calc R U . . .
C14 C 0.43234(19) -0.1161(2) 0.8787(3) 0.119(2) Uani 1 1 d . . . . .
H14 H 0.4627 -0.1152 0.8934 0.143 Uiso 1 1 calc R U . . .
C15 C 0.37045(12) -0.18738(12) 0.92701(17) 0.0424(8) Uani 1 1 d . . . . .
C16 C 0.35142(12) 0.31632(13) 0.41354(18) 0.0445(8) Uani 1 1 d . . . . .
C17 C 0.34245(14) 0.35453(15) 0.3626(2) 0.0626(11) Uani 1 1 d . . . . .
C18 C 0.29871(17) 0.3592(2) 0.2964(3) 0.105(2) Uani 1 1 d . . . . .
H18 H 0.2742 0.3385 0.2837 0.126 Uiso 1 1 calc R U . . .
C19 C 0.28925(19) 0.3932(2) 0.2477(3) 0.139(3) Uani 1 1 d . . . . .
H19 H 0.2597 0.3935 0.2014 0.166 Uiso 1 1 calc R U . . .
C20 C 0.32469(19) 0.4276(2) 0.2684(3) 0.116(2) Uani 1 1 d . . . . .
C21 C 0.37041(18) 0.4225(2) 0.3358(3) 0.108(2) Uani 1 1 d . . . . .
H21 H 0.3949 0.4437 0.3496 0.130 Uiso 1 1 calc R U . . .
C22 C 0.37854(16) 0.38685(17) 0.3804(2) 0.0838(15) Uani 1 1 d . . . . .
H22 H 0.4092 0.3834 0.4246 0.101 Uiso 1 1 calc R U . . .
C23 C 0.3383(2) 0.5007(2) 0.2224(3) 0.124(3) Uani 1 1 d . . . . .
C24 C 0.32233(17) 0.5734(2) 0.1450(3) 0.0996(19) Uani 1 1 d . . . . .
C25 C 0.28523(15) 0.60252(18) 0.0896(2) 0.0875(17) Uani 1 1 d . . . . .
H25 H 0.2542 0.5974 0.0715 0.105 Uiso 1 1 calc R U . . .
C26 C 0.29436(13) 0.63862(16) 0.0619(2) 0.0667(12) Uani 1 1 d . . . . .
H26 H 0.2693 0.6580 0.0247 0.080 Uiso 1 1 calc R U . . .
C27 C 0.34037(12) 0.64724(13) 0.08774(18) 0.0476(9) Uani 1 1 d . . . . .
C28 C 0.37705(14) 0.61898(15) 0.1455(2) 0.0633(11) Uani 1 1 d . . . . .
H28 H 0.4084 0.6255 0.1660 0.076 Uiso 1 1 calc R U . . .
C29 C 0.36861(16) 0.58190(19) 0.1733(3) 0.0942(18) Uani 1 1 d . . . . .
H29 H 0.3937 0.5626 0.2107 0.113 Uiso 1 1 calc R U . . .
C30 C 0.34939(11) 0.68623(12) 0.05602(16) 0.0391(8) Uani 1 1 d . . . . .
C31 C 0.50781(14) 0.2628(2) 0.6839(2) 0.0943(19) Uani 1 1 d . . . . .
H31 H 0.4904 0.2572 0.6981 0.113 Uiso 1 1 calc R U . . .
C32 C 0.55719(14) 0.2637(2) 0.7366(2) 0.0904(18) Uani 1 1 d . . . . .
H32 H 0.5719 0.2588 0.7842 0.108 Uiso 1 1 calc R U . . .
C33 C 0.58378(11) 0.27176(14) 0.71818(17) 0.0483(9) Uani 1 1 d . . . . .
C34 C 0.55930(14) 0.2807(2) 0.6476(2) 0.105(2) Uani 1 1 d . . . . .
H34 H 0.5756 0.2875 0.6317 0.126 Uiso 1 1 calc R U . . .
C35 C 0.50932(14) 0.2793(2) 0.5994(2) 0.100(2) Uani 1 1 d . . . . .
H35 H 0.4932 0.2863 0.5516 0.120 Uiso 1 1 calc R U . . .
C36 C 0.71051(12) 0.24437(15) 0.8813(2) 0.0611(11) Uani 1 1 d . . . . .
H36 H 0.7262 0.2261 0.9231 0.073 Uiso 1 1 calc R U . . .
C37 C 0.66129(12) 0.24457(16) 0.8340(2) 0.0628(12) Uani 1 1 d . . . . .
H37 H 0.6448 0.2270 0.8440 0.075 Uiso 1 1 calc R U . . .
C38 C 0.63711(11) 0.27113(14) 0.77189(17) 0.0478(9) Uani 1 1 d . . . . .
C39 C 0.66489(13) 0.2977(2) 0.7631(2) 0.0865(17) Uani 1 1 d . . . . .
H39 H 0.6504 0.3176 0.7231 0.104 Uiso 1 1 calc R U . . .
C40 C 0.71340(12) 0.29455(18) 0.8130(2) 0.0754(14) Uani 1 1 d . . . . .
H40 H 0.7310 0.3123 0.8052 0.091 Uiso 1 1 calc R U . . .
Cu1 Cu 0.40697(2) 0.25981(2) 0.53914(2) 0.02966(12) Uani 1 1 d . . . . .
Cu2 Cu 0.31428(2) 0.76083(2) -0.05249(2) 0.02890(12) Uani 1 1 d . . . . .
N1 N 0.41424(14) 0.01386(17) 0.7462(2) 0.1184(19) Uani 1 1 d . . . . .
H1 H 0.4441 0.0065 0.7755 0.142 Uiso 1 1 calc R U . . .
N2 N 0.41221(15) -0.05298(17) 0.7991(3) 0.1193(19) Uani 1 1 d . . . . .
H2 H 0.4411 -0.0563 0.8164 0.143 Uiso 1 1 calc R U . . .
N3 N 0.30987(18) 0.4661(2) 0.2197(3) 0.167(3) Uani 1 1 d . U . . .
H3A H 0.2796 0.4683 0.1841 0.200 Uiso 1 1 calc R U . . .
N4 N 0.30935(16) 0.5348(2) 0.1676(3) 0.147(2) Uani 1 1 d . U . . .
H4A H 0.2792 0.5320 0.1441 0.176 Uiso 1 1 calc R U . . .
N5 N 0.48415(9) 0.26909(11) 0.61658(14) 0.0435(7) Uani 1 1 d . . . . .
N6 N 0.73700(9) 0.26792(10) 0.87192(14) 0.0401(7) Uani 1 1 d . . . . .
O1 O 0.40855(8) 0.20441(8) 0.59258(12) 0.0474(6) Uani 1 1 d . . . . .
O2 O 0.33022(7) 0.18860(8) 0.51804(12) 0.0454(6) Uani 1 1 d . . . . .
O3 O 0.34428(13) -0.01028(15) 0.7141(2) 0.1246(17) Uani 1 1 d . . . . .
O4 O 0.32850(8) -0.19028(9) 0.90481(12) 0.0496(6) Uani 1 1 d . . . . .
O5 O 0.40558(8) -0.21179(9) 0.97793(12) 0.0506(6) Uani 1 1 d . . . . .
O6 O 0.39285(8) 0.31205(9) 0.47304(12) 0.0522(6) Uani 1 1 d . . . . .
O7 O 0.31609(8) 0.29105(9) 0.39322(12) 0.0497(6) Uani 1 1 d . . . . .
O8 O 0.37888(14) 0.50209(16) 0.2629(2) 0.1281(17) Uani 1 1 d . . . . .
O9 O 0.39221(7) 0.69425(9) 0.08384(11) 0.0464(6) Uani 1 1 d . . . . .
O10 O 0.31361(7) 0.70920(8) 0.00303(11) 0.0454(6) Uani 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
C1 O2 1.251(4) . ?
C1 O1 1.273(4) . ?
C1 C2 1.484(4) . ?
C2 C7 1.377(5) . ?
C2 C3 1.389(5) . ?
C3 C4 1.360(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(6) . ?
C5 N1 1.403(5) . ?
C6 C7 1.366(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O3 1.172(5) . ?
C8 N1 1.378(6) . ?
C8 N2 1.380(6) . ?
C9 C10 1.355(6) . ?
C9 C14 1.374(6) . ?
C9 N2 1.392(5) . ?
C10 C11 1.370(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.338(5) . ?
C12 C15 1.486(5) . ?
C13 C14 1.407(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O5 1.252(4) . ?
C15 O4 1.268(4) . ?
C16 O6 1.254(4) . ?
C16 O7 1.254(4) . ?
C16 C17 1.492(5) . ?
C17 C18 1.358(6) . ?
C17 C22 1.407(6) . ?
C18 C19 1.370(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.404(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.402(7) . ?
C20 N3 1.406(6) . ?
C21 C22 1.346(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O8 1.135(6) . ?
C23 N3 1.381(6) . ?
C23 N4 1.393(6) . ?
C24 C29 1.383(6) . ?
C24 C25 1.385(6) . ?
C24 N4 1.412(5) . ?
C25 C26 1.361(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(5) . ?
C27 C30 1.481(4) . ?
C28 C29 1.366(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O10 1.258(4) . ?
C30 O9 1.268(4) . ?
C31 N5 1.289(5) . ?
C31 C32 1.385(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.351(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.365(5) . ?
C33 C38 1.492(4) . ?
C34 C35 1.399(5) . ?
C34 H34 0.9300 . ?
C35 N5 1.287(5) . ?
C35 H35 0.9300 . ?
C36 N6 1.315(4) . ?
C36 C37 1.377(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.371(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(5) . ?
C39 C40 1.361(5) . ?
C39 H39 0.9300 . ?
C40 N6 1.319(4) . ?
C40 H40 0.9300 . ?
Cu1 O6 1.959(2) . ?
Cu1 O9 1.970(2) 6_566 ?
Cu1 O5 1.975(2) 6 ?
Cu1 O1 1.978(2) . ?
Cu1 N5 2.174(3) . ?
Cu1 Cu2 2.6527(5) 6_566 ?
Cu2 O4 1.973(2) 1_564 ?
Cu2 O10 1.975(2) . ?
Cu2 O7 1.978(2) 6_565 ?
Cu2 O2 1.982(2) 6_565 ?
Cu2 N6 2.170(2) 3_454 ?
Cu2 Cu1 2.6526(5) 6_565 ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
N6 Cu2 2.170(2) 3_546 ?
O2 Cu2 1.982(2) 6_566 ?
O4 Cu2 1.973(2) 1_546 ?
O5 Cu1 1.975(2) 6_556 ?
O7 Cu2 1.979(2) 6_566 ?
O9 Cu1 1.970(2) 6_565 ?

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 C1 O1 124.5(3) . . ?
O2 C1 C2 118.9(3) . . ?
O1 C1 C2 116.6(3) . . ?
C7 C2 C3 117.0(3) . . ?
C7 C2 C1 121.0(3) . . ?
C3 C2 C1 122.0(3) . . ?
C4 C3 C2 123.1(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 N1 117.2(4) . . ?
C6 C5 C4 118.4(4) . . ?
N1 C5 C4 124.4(4) . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 121.5(4) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O3 C8 N1 124.1(4) . . ?
O3 C8 N2 125.4(4) . . ?
N1 C8 N2 110.5(4) . . ?
C10 C9 C14 117.1(4) . . ?
C10 C9 N2 127.9(4) . . ?
C14 C9 N2 115.0(4) . . ?
C9 C10 C11 121.5(4) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 117.2(4) . . ?
C13 C12 C15 119.9(3) . . ?
C11 C12 C15 122.9(3) . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 121.1(5) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O5 C15 O4 124.9(3) . . ?
O5 C15 C12 116.8(3) . . ?
O4 C15 C12 118.3(3) . . ?
O6 C16 O7 124.9(3) . . ?
O6 C16 C17 118.6(3) . . ?
O7 C16 C17 116.5(3) . . ?
C18 C17 C22 117.1(4) . . ?
C18 C17 C16 120.9(4) . . ?
C22 C17 C16 122.0(3) . . ?
C17 C18 C19 122.6(4) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 118.7(4) . . ?
C21 C20 N3 125.5(5) . . ?
C19 C20 N3 115.7(5) . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C17 122.5(4) . . ?
C21 C22 H22 118.8 . . ?
C17 C22 H22 118.8 . . ?
O8 C23 N3 126.4(5) . . ?
O8 C23 N4 124.4(5) . . ?
N3 C23 N4 109.2(5) . . ?
C29 C24 C25 120.1(4) . . ?
C29 C24 N4 123.8(4) . . ?
C25 C24 N4 116.0(4) . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.7(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 117.1(3) . . ?
C28 C27 C30 122.1(3) . . ?
C26 C27 C30 120.8(3) . . ?
C29 C28 C27 122.1(4) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C24 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C24 C29 H29 120.4 . . ?
O10 C30 O9 124.6(3) . . ?
O10 C30 C27 117.1(3) . . ?
O9 C30 C27 118.3(3) . . ?
N5 C31 C32 124.9(4) . . ?
N5 C31 H31 117.5 . . ?
C32 C31 H31 117.5 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 116.5(3) . . ?
C32 C33 C38 122.1(3) . . ?
C34 C33 C38 121.4(3) . . ?
C33 C34 C35 118.8(4) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
N5 C35 C34 124.5(4) . . ?
N5 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?
N6 C36 C37 125.1(3) . . ?
N6 C36 H36 117.4 . . ?
C37 C36 H36 117.4 . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 116.3(3) . . ?
C37 C38 C33 120.9(3) . . ?
C39 C38 C33 122.7(3) . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
N6 C40 C39 124.1(4) . . ?
N6 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
O6 Cu1 O9 89.73(11) . 6_566 ?
O6 Cu1 O5 88.51(11) . 6 ?
O9 Cu1 O5 166.74(9) 6_566 6 ?
O6 Cu1 O1 169.49(9) . . ?
O9 Cu1 O1 89.88(10) 6_566 . ?
O5 Cu1 O1 89.47(11) 6 . ?
O6 Cu1 N5 97.37(10) . . ?
O9 Cu1 N5 97.02(10) 6_566 . ?
O5 Cu1 N5 96.24(10) 6 . ?
O1 Cu1 N5 93.11(10) . . ?
O6 Cu1 Cu2 87.27(7) . 6_566 ?
O9 Cu1 Cu2 86.06(6) 6_566 6_566 ?
O5 Cu1 Cu2 80.73(7) 6 6_566 ?
O1 Cu1 Cu2 82.22(6) . 6_566 ?
N5 Cu1 Cu2 174.43(8) . 6_566 ?
O4 Cu2 O10 168.76(9) 1_564 . ?
O4 Cu2 O7 88.26(11) 1_564 6_565 ?
O10 Cu2 O7 89.66(11) . 6_565 ?
O4 Cu2 O2 88.91(10) 1_564 6_565 ?
O10 Cu2 O2 90.36(10) . 6_565 ?
O7 Cu2 O2 165.53(9) 6_565 6_565 ?
O4 Cu2 N6 98.34(10) 1_564 3_454 ?
O10 Cu2 N6 92.85(9) . 3_454 ?
O7 Cu2 N6 95.27(10) 6_565 3_454 ?
O2 Cu2 N6 99.19(10) 6_565 3_454 ?
O4 Cu2 Cu1 86.98(7) 1_564 6_565 ?
O10 Cu2 Cu1 81.78(6) . 6_565 ?
O7 Cu2 Cu1 80.11(7) 6_565 6_565 ?
O2 Cu2 Cu1 85.57(6) 6_565 6_565 ?
N6 Cu2 Cu1 172.89(7) 3_454 6_565 ?
C8 N1 C5 128.7(4) . . ?
C8 N1 H1 115.6 . . ?
C5 N1 H1 115.6 . . ?
C8 N2 C9 126.9(4) . . ?
C8 N2 H2 116.5 . . ?
C9 N2 H2 116.5 . . ?
C23 N3 C20 127.4(5) . . ?
C23 N3 H3A 116.3 . . ?
C20 N3 H3A 116.3 . . ?
C23 N4 C24 129.3(5) . . ?
C23 N4 H4A 115.4 . . ?
C24 N4 H4A 115.4 . . ?
C35 N5 C31 115.7(3) . . ?
C35 N5 Cu1 123.6(2) . . ?
C31 N5 Cu1 120.6(2) . . ?
C36 N6 C40 115.6(3) . . ?
C36 N6 Cu2 121.5(2) . 3_546 ?
C40 N6 Cu2 122.9(2) . 3_546 ?
C1 O1 Cu1 125.6(2) . . ?
C1 O2 Cu2 121.8(2) . 6_566 ?
C15 O4 Cu2 119.6(2) . 1_546 ?
C15 O5 Cu1 127.4(2) . 6_556 ?
C16 O6 Cu1 119.9(2) . . ?
C16 O7 Cu2 127.5(2) . 6_566 ?
C30 O9 Cu1 121.0(2) . 6_565 ?
C30 O10 Cu2 126.2(2) . . ?

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
O2 C1 C2 C7 174.3(4) . . . . ?
O1 C1 C2 C7 -4.9(5) . . . . ?
O2 C1 C2 C3 -5.4(5) . . . . ?
O1 C1 C2 C3 175.4(3) . . . . ?
C7 C2 C3 C4 -2.5(7) . . . . ?
C1 C2 C3 C4 177.2(4) . . . . ?
C2 C3 C4 C5 1.8(7) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C3 C4 C5 N1 179.8(5) . . . . ?
N1 C5 C6 C7 179.7(5) . . . . ?
C4 C5 C6 C7 -0.1(9) . . . . ?
C5 C6 C7 C2 -0.7(9) . . . . ?
C3 C2 C7 C6 1.9(7) . . . . ?
C1 C2 C7 C6 -177.9(4) . . . . ?
C14 C9 C10 C11 2.4(9) . . . . ?
N2 C9 C10 C11 -176.7(6) . . . . ?
C9 C10 C11 C12 -1.2(8) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
C10 C11 C12 C15 179.5(4) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C15 C12 C13 C14 179.8(5) . . . . ?
C10 C9 C14 C13 -3.1(10) . . . . ?
N2 C9 C14 C13 176.2(6) . . . . ?
C12 C13 C14 C9 2.6(10) . . . . ?
C13 C12 C15 O5 0.9(6) . . . . ?
C11 C12 C15 O5 -178.0(4) . . . . ?
C13 C12 C15 O4 -179.4(4) . . . . ?
C11 C12 C15 O4 1.7(6) . . . . ?
O6 C16 C17 C18 177.2(5) . . . . ?
O7 C16 C17 C18 -3.7(6) . . . . ?
O6 C16 C17 C22 -2.3(6) . . . . ?
O7 C16 C17 C22 176.9(4) . . . . ?
C22 C17 C18 C19 0.7(9) . . . . ?
C16 C17 C18 C19 -178.8(6) . . . . ?
C17 C18 C19 C20 -5.6(11) . . . . ?
C18 C19 C20 C21 7.0(11) . . . . ?
C18 C19 C20 N3 -170.0(7) . . . . ?
C19 C20 C21 C22 -3.7(11) . . . . ?
N3 C20 C21 C22 172.9(7) . . . . ?
C20 C21 C22 C17 -1.3(10) . . . . ?
C18 C17 C22 C21 2.8(8) . . . . ?
C16 C17 C22 C21 -177.7(5) . . . . ?
C29 C24 C25 C26 1.8(9) . . . . ?
N4 C24 C25 C26 -176.1(5) . . . . ?
C24 C25 C26 C27 0.0(8) . . . . ?
C25 C26 C27 C28 -3.1(7) . . . . ?
C25 C26 C27 C30 179.1(4) . . . . ?
C26 C27 C28 C29 4.4(7) . . . . ?
C30 C27 C28 C29 -177.7(4) . . . . ?
C27 C28 C29 C24 -2.7(8) . . . . ?
C25 C24 C29 C28 -0.5(10) . . . . ?
N4 C24 C29 C28 177.3(6) . . . . ?
C28 C27 C30 O10 178.9(4) . . . . ?
C26 C27 C30 O10 -3.4(5) . . . . ?
C28 C27 C30 O9 -1.3(5) . . . . ?
C26 C27 C30 O9 176.5(4) . . . . ?
N5 C31 C32 C33 0.1(9) . . . . ?
C31 C32 C33 C34 2.7(8) . . . . ?
C31 C32 C33 C38 -177.4(5) . . . . ?
C32 C33 C34 C35 -2.0(8) . . . . ?
C38 C33 C34 C35 178.1(5) . . . . ?
C33 C34 C35 N5 -1.5(10) . . . . ?
N6 C36 C37 C38 0.0(7) . . . . ?
C36 C37 C38 C39 -2.5(7) . . . . ?
C36 C37 C38 C33 178.8(4) . . . . ?
C32 C33 C38 C37 25.8(6) . . . . ?
C34 C33 C38 C37 -154.3(5) . . . . ?
C32 C33 C38 C39 -152.9(5) . . . . ?
C34 C33 C38 C39 27.0(7) . . . . ?
C37 C38 C39 C40 3.1(7) . . . . ?
C33 C38 C39 C40 -178.2(4) . . . . ?
C38 C39 C40 N6 -1.2(8) . . . . ?
O3 C8 N1 C5 -1.8(11) . . . . ?
N2 C8 N1 C5 178.5(6) . . . . ?
C6 C5 N1 C8 171.2(6) . . . . ?
C4 C5 N1 C8 -9.1(10) . . . . ?
O3 C8 N2 C9 -9.9(12) . . . . ?
N1 C8 N2 C9 169.9(6) . . . . ?
C10 C9 N2 C8 4.5(11) . . . . ?
C14 C9 N2 C8 -174.7(6) . . . . ?
O8 C23 N3 C20 4.4(15) . . . . ?
N4 C23 N3 C20 -174.9(7) . . . . ?
C21 C20 N3 C23 12.1(13) . . . . ?
C19 C20 N3 C23 -171.1(8) . . . . ?
O8 C23 N4 C24 8.0(14) . . . . ?
N3 C23 N4 C24 -172.7(7) . . . . ?
C29 C24 N4 C23 4.0(12) . . . . ?
C25 C24 N4 C23 -178.1(7) . . . . ?
C34 C35 N5 C31 4.2(9) . . . . ?
C34 C35 N5 Cu1 -173.4(5) . . . . ?
C32 C31 N5 C35 -3.6(8) . . . . ?
C32 C31 N5 Cu1 174.2(4) . . . . ?
C37 C36 N6 C40 2.0(7) . . . . ?
C37 C36 N6 Cu2 -176.0(3) . . . 3_546 ?
C39 C40 N6 C36 -1.4(7) . . . . ?
C39 C40 N6 Cu2 176.7(4) . . . 3_546 ?
O2 C1 O1 Cu1 -4.0(5) . . . . ?
C2 C1 O1 Cu1 175.1(2) . . . . ?
O1 C1 O2 Cu2 7.2(4) . . . 6_566 ?
C2 C1 O2 Cu2 -171.9(2) . . . 6_566 ?
O5 C15 O4 Cu2 -4.1(5) . . . 1_546 ?
C12 C15 O4 Cu2 176.2(2) . . . 1_546 ?
O4 C15 O5 Cu1 -1.5(5) . . . 6_556 ?
C12 C15 O5 Cu1 178.3(2) . . . 6_556 ?
O7 C16 O6 Cu1 4.5(5) . . . . ?
C17 C16 O6 Cu1 -176.4(3) . . . . ?
O6 C16 O7 Cu2 1.3(5) . . . 6_566 ?
C17 C16 O7 Cu2 -177.8(2) . . . 6_566 ?
O10 C30 O9 Cu1 -6.8(5) . . . 6_565 ?
C27 C30 O9 Cu1 173.3(2) . . . 6_565 ?
O9 C30 O10 Cu2 2.8(5) . . . . ?
C27 C30 O10 Cu2 -177.3(2) . . . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.062




