# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

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

data_yg_mem_p46m5
_database_code_depnum_ccdc_archive 'CCDC 1554408'
_audit_update_record             
;
2017-06-06 deposited with the CCDC.
2017-08-18 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         'C20 H33 Cu2 N8 O7, N O3, H2 O'
_chemical_formula_sum            'C20 H35 Cu2 N9 O11'
_chemical_formula_weight         704.65

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.2425(2)
_cell_length_b                   15.2469(4)
_cell_length_c                   23.4816(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2951.01(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6721
_cell_measurement_theta_min      2.7950
_cell_measurement_theta_max      25.9310

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.511
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.95112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?




_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku UltraX 18 rotating anode'
_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '120 images, ΔΦ 1.5° '
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17180
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.925
_diffrn_reflns_theta_max         25.241
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5309
_reflns_number_gt                4319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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       MAR
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  
;

'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'



;





_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)+(0.0411P)²+0.0064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1448 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5309
_refine_ls_number_parameters     389
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45961(11) 0.38517(6) 0.31195(3) 0.0200(2) Uani 1 1 d . . . . .
Cu2 Cu 0.47908(10) 0.58205(6) 0.32909(3) 0.0202(2) Uani 1 1 d . . . . .
N11 N 0.3675(7) 0.3185(4) 0.2435(2) 0.0202(14) Uani 1 1 d . . . . .
C12 C 0.2923(9) 0.2448(5) 0.2595(3) 0.0211(17) Uani 1 1 d . . . . .
C13 C 0.2137(9) 0.2057(5) 0.2137(3) 0.0237(17) Uani 1 1 d . . . . .
H13 H 0.1540 0.1524 0.2138 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2407(8) 0.2607(5) 0.1683(3) 0.0240(17) Uani 1 1 d . . . . .
N15 N 0.3342(7) 0.3270(4) 0.1873(2) 0.0190(13) Uani 1 1 d . . . . .
C16 C 0.3035(8) 0.2224(5) 0.3193(3) 0.0222(17) Uani 1 1 d . . . . .
H16 H 0.2587 0.1695 0.3337 0.027 Uiso 1 1 calc R U . . .
N17 N 0.3763(7) 0.2769(4) 0.3519(2) 0.0212(14) Uani 1 1 d . . . . .
C18 C 0.3881(10) 0.2592(6) 0.4134(3) 0.0291(19) Uani 1 1 d . . . . .
H18A H 0.5016 0.2671 0.4262 0.035 Uiso 1 1 calc R U . . .
H18B H 0.3559 0.1978 0.4212 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2780(12) 0.3213(6) 0.4459(3) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.1634 0.3067 0.4377 0.047 Uiso 1 1 calc R U . . .
H19B H 0.2978 0.3822 0.4329 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3072(15) 0.3157(7) 0.5101(3) 0.065(3) Uani 1 1 d . . . . .
H20A H 0.2938 0.2549 0.5227 0.097 Uiso 1 1 calc R U . . .
H20B H 0.2290 0.3532 0.5300 0.097 Uiso 1 1 calc R U . . .
H20C H 0.4177 0.3355 0.5187 0.097 Uiso 1 1 calc R U . . .
C21 C 0.1784(10) 0.2524(6) 0.1082(3) 0.031(2) Uani 1 1 d . . . . .
H21A H 0.0777 0.2861 0.1043 0.046 Uiso 1 1 calc R U . . .
H21B H 0.1571 0.1906 0.0997 0.046 Uiso 1 1 calc R U . . .
H21C H 0.2597 0.2752 0.0816 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4104(9) 0.3967(5) 0.1530(3) 0.0234(18) Uani 1 1 d . . . . .
H22A H 0.4682 0.3696 0.1205 0.028 Uiso 1 1 calc R U . . .
H22B H 0.4916 0.4278 0.1766 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2888(10) 0.4627(5) 0.1303(3) 0.0271(19) Uani 1 1 d . . . . .
H23A H 0.1937 0.4306 0.1152 0.033 Uiso 1 1 calc R U . . .
H23B H 0.3389 0.4950 0.0982 0.033 Uiso 1 1 calc R U . . .
N24 N 0.3502(7) 0.6612(4) 0.2785(2) 0.0188(14) Uani 1 1 d . . . . .
C25 C 0.2758(9) 0.7268(5) 0.3056(3) 0.0222(17) Uani 1 1 d . . . . .
C26 C 0.1794(9) 0.7744(5) 0.2690(3) 0.0243(18) Uani 1 1 d . . . . .
H26 H 0.1160 0.8245 0.2780 0.029 Uiso 1 1 calc R U . . .
C27 C 0.1936(9) 0.7347(5) 0.2171(3) 0.0208(17) Uani 1 1 d . . . . .
N28 N 0.2997(7) 0.6675(4) 0.2236(2) 0.0204(14) Uani 1 1 d . . . . .
C29 C 0.3109(9) 0.7310(5) 0.3667(3) 0.0246(18) Uani 1 1 d . . . . .
H29 H 0.2662 0.7758 0.3901 0.029 Uiso 1 1 calc R U . . .
N30 N 0.4034(8) 0.6724(4) 0.3871(2) 0.0218(15) Uani 1 1 d . . . . .
C31 C 0.4371(10) 0.6691(5) 0.4481(3) 0.0282(19) Uani 1 1 d . . . . .
H31A H 0.4041 0.7253 0.4658 0.034 Uiso 1 1 calc R U . . .
H31B H 0.5553 0.6620 0.4540 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3498(10) 0.5955(6) 0.4770(3) 0.033(2) Uani 1 1 d . . . . .
H32A H 0.3870 0.5919 0.5171 0.039 Uiso 1 1 calc R U . . .
H32B H 0.3793 0.5397 0.4581 0.039 Uiso 1 1 calc R U . . .
C33 C 0.1665(11) 0.6050(8) 0.4764(3) 0.053(3) Uani 1 1 d . . . . .
H33A H 0.1362 0.6610 0.4939 0.079 Uiso 1 1 calc R U . . .
H33B H 0.1175 0.5567 0.4979 0.079 Uiso 1 1 calc R U . . .
H33C H 0.1275 0.6034 0.4370 0.079 Uiso 1 1 calc R U . . .
C34 C 0.1176(9) 0.7535(5) 0.1610(3) 0.0269(18) Uani 1 1 d . . . . .
H34A H 0.0399 0.8017 0.1651 0.040 Uiso 1 1 calc R U . . .
H34B H 0.0609 0.7010 0.1474 0.040 Uiso 1 1 calc R U . . .
H34C H 0.2018 0.7700 0.1336 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3512(8) 0.6034(5) 0.1804(3) 0.0212(16) Uani 1 1 d . . . . .
H35A H 0.4584 0.5791 0.1910 0.025 Uiso 1 1 calc R U . . .
H35B H 0.3631 0.6333 0.1432 0.025 Uiso 1 1 calc R U . . .
C36 C 0.2301(8) 0.5291(5) 0.1745(3) 0.0207(16) Uani 1 1 d . . . . .
H36A H 0.1235 0.5529 0.1629 0.025 Uiso 1 1 calc R U . . .
H36B H 0.2165 0.4995 0.2118 0.025 Uiso 1 1 calc R U . . .
N41 N 0.6838(9) 0.4672(6) 0.3938(3) 0.040(2) Uani 1 1 d . . . . .
O42 O 0.6148(6) 0.3989(4) 0.3749(2) 0.0280(13) Uani 1 1 d . . . . .
O43 O 0.6473(6) 0.5454(4) 0.3812(2) 0.0259(13) Uani 1 1 d . . . . .
O44 O 0.8222(11) 0.4544(6) 0.4370(3) 0.087(3) Uani 1 1 d . . . . .
N45 N 0.1306(7) 0.4914(4) 0.3267(3) 0.0235(15) Uani 1 1 d . . . . .
O46 O 0.2687(6) 0.4808(4) 0.3510(2) 0.0233(12) Uani 1 1 d . . . . .
O47 O 0.0769(6) 0.4302(4) 0.2966(2) 0.0339(14) Uani 1 1 d . . . . .
O48 O 0.0561(6) 0.5614(4) 0.3323(2) 0.0368(14) Uani 1 1 d . . . . .
N49 N 0.7725(10) 0.4548(5) 0.0883(3) 0.0403(19) Uani 1 1 d . . . . .
O50 O 0.8717(7) 0.4260(4) 0.1245(2) 0.0426(15) Uani 1 1 d . . . . .
O51 O 0.7121(11) 0.5284(5) 0.0947(3) 0.076(3) Uani 1 1 d . . . . .
O52 O 0.7294(9) 0.4066(4) 0.0490(2) 0.0539(19) Uani 1 1 d . . . . .
O53 O 0.5198(6) 0.4913(3) 0.2745(2) 0.0209(11) Uani 1 1 d D . . . .
H53 H 0.616(3) 0.486(6) 0.267(3) 0.031 Uiso 1 1 d D U . . .
O54 O 0.8225(6) 0.5156(4) 0.2272(2) 0.0313(14) Uani 1 1 d G . . . .
H54A H 0.8877 0.4909 0.2482 0.047 Uiso 1 1 d G U . . .
H54B H 0.8457 0.4984 0.1952 0.047 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O53 1.906(5) . ?
Cu1 O42 1.967(5) . ?
Cu1 N17 2.019(6) . ?
Cu1 N11 2.047(6) . ?
Cu1 O46 2.332(5) . ?
Cu1 Cu2 3.0329(12) . ?
Cu2 O53 1.916(5) . ?
Cu2 O43 1.933(5) . ?
Cu2 N24 1.999(6) . ?
Cu2 N30 2.036(6) . ?
Cu2 O46 2.378(5) . ?
N11 C12 1.338(10) . ?
N11 N15 1.354(8) . ?
C12 C13 1.390(10) . ?
C12 C16 1.448(9) . ?
C13 C14 1.376(10) . ?
C13 H13 0.9500 . ?
C14 N15 1.348(9) . ?
C14 C21 1.506(10) . ?
N15 C22 1.475(9) . ?
C16 N17 1.280(9) . ?
C16 H16 0.9500 . ?
N17 C18 1.473(9) . ?
C18 C19 1.518(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.528(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.517(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C36 1.528(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
N24 C25 1.335(9) . ?
N24 N28 1.357(8) . ?
C25 C26 1.378(10) . ?
C25 C29 1.464(10) . ?
C26 C27 1.364(10) . ?
C26 H26 0.9500 . ?
C27 N28 1.356(9) . ?
C27 C34 1.487(10) . ?
N28 C35 1.472(8) . ?
C29 N30 1.269(10) . ?
C29 H29 0.9500 . ?
N30 C31 1.460(9) . ?
C31 C32 1.496(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.518(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.516(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N41 O43 1.265(9) . ?
N41 O42 1.267(9) . ?
N41 O44 1.539(10) . ?
N45 O48 1.238(8) . ?
N45 O47 1.251(8) . ?
N45 O46 1.284(7) . ?
N49 O52 1.232(9) . ?
N49 O51 1.236(10) . ?
N49 O50 1.258(9) . ?
O53 H53 0.813(14) . ?
O54 H54A 0.8200 . ?
O54 H54B 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O53 Cu1 O42 95.0(2) . . ?
O53 Cu1 N17 175.1(2) . . ?
O42 Cu1 N17 87.6(2) . . ?
O53 Cu1 N11 99.0(2) . . ?
O42 Cu1 N11 152.2(2) . . ?
N17 Cu1 N11 80.4(2) . . ?
O53 Cu1 O46 79.99(19) . . ?
O42 Cu1 O46 94.4(2) . . ?
N17 Cu1 O46 95.7(2) . . ?
N11 Cu1 O46 111.6(2) . . ?
O53 Cu1 Cu2 37.59(14) . . ?
O42 Cu1 Cu2 76.15(16) . . ?
N17 Cu1 Cu2 139.95(17) . . ?
N11 Cu1 Cu2 127.96(18) . . ?
O46 Cu1 Cu2 50.58(13) . . ?
O53 Cu2 O43 95.1(2) . . ?
O53 Cu2 N24 97.6(2) . . ?
O43 Cu2 N24 158.9(2) . . ?
O53 Cu2 N30 172.0(2) . . ?
O43 Cu2 N30 89.5(2) . . ?
N24 Cu2 N30 80.0(2) . . ?
O53 Cu2 O46 78.63(19) . . ?
O43 Cu2 O46 101.4(2) . . ?
N24 Cu2 O46 97.6(2) . . ?
N30 Cu2 O46 94.1(2) . . ?
O53 Cu2 Cu1 37.38(14) . . ?
O43 Cu2 Cu1 80.53(16) . . ?
N24 Cu2 Cu1 119.36(17) . . ?
N30 Cu2 Cu1 137.95(17) . . ?
O46 Cu2 Cu1 49.26(13) . . ?
C12 N11 N15 105.1(6) . . ?
C12 N11 Cu1 111.6(5) . . ?
N15 N11 Cu1 142.4(5) . . ?
N11 C12 C13 111.1(6) . . ?
N11 C12 C16 116.1(7) . . ?
C13 C12 C16 132.8(7) . . ?
C14 C13 C12 105.3(7) . . ?
C14 C13 H13 127.4 . . ?
C12 C13 H13 127.4 . . ?
N15 C14 C13 107.0(6) . . ?
N15 C14 C21 124.7(7) . . ?
C13 C14 C21 128.3(7) . . ?
C14 N15 N11 111.6(6) . . ?
C14 N15 C22 127.0(6) . . ?
N11 N15 C22 121.1(6) . . ?
N17 C16 C12 117.2(7) . . ?
N17 C16 H16 121.4 . . ?
C12 C16 H16 121.4 . . ?
C16 N17 C18 119.9(7) . . ?
C16 N17 Cu1 114.4(5) . . ?
C18 N17 Cu1 125.7(5) . . ?
N17 C18 C19 109.8(6) . . ?
N17 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
N17 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 111.5(8) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N15 C22 C23 112.9(6) . . ?
N15 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N15 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C36 114.2(6) . . ?
C22 C23 H23A 108.7 . . ?
C36 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C36 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 N24 N28 105.0(6) . . ?
C25 N24 Cu2 114.4(5) . . ?
N28 N24 Cu2 140.3(5) . . ?
N24 C25 C26 111.2(6) . . ?
N24 C25 C29 114.2(7) . . ?
C26 C25 C29 134.6(7) . . ?
C27 C26 C25 105.9(7) . . ?
C27 C26 H26 127.0 . . ?
C25 C26 H26 127.0 . . ?
N28 C27 C26 106.9(7) . . ?
N28 C27 C34 121.1(7) . . ?
C26 C27 C34 132.0(7) . . ?
C27 N28 N24 111.0(6) . . ?
C27 N28 C35 127.6(6) . . ?
N24 N28 C35 121.3(6) . . ?
N30 C29 C25 117.2(7) . . ?
N30 C29 H29 121.4 . . ?
C25 C29 H29 121.4 . . ?
C29 N30 C31 120.7(7) . . ?
C29 N30 Cu2 114.1(5) . . ?
C31 N30 Cu2 125.1(5) . . ?
N30 C31 C32 112.3(6) . . ?
N30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
N30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 113.8(8) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N28 C35 C36 111.6(6) . . ?
N28 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
N28 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C23 110.3(6) . . ?
C35 C36 H36A 109.6 . . ?
C23 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C23 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O43 N41 O42 125.9(7) . . ?
O43 N41 O44 116.7(7) . . ?
O42 N41 O44 117.4(7) . . ?
N41 O42 Cu1 130.0(5) . . ?
N41 O43 Cu2 126.3(5) . . ?
O48 N45 O47 121.8(6) . . ?
O48 N45 O46 120.1(6) . . ?
O47 N45 O46 118.1(6) . . ?
N45 O46 Cu1 120.2(4) . . ?
N45 O46 Cu2 118.0(4) . . ?
Cu1 O46 Cu2 80.17(15) . . ?
O52 N49 O51 121.1(8) . . ?
O52 N49 O50 119.0(8) . . ?
O51 N49 O50 119.7(8) . . ?
Cu1 O53 Cu2 105.0(2) . . ?
Cu1 O53 H53 105(6) . . ?
Cu2 O53 H53 113(6) . . ?
H54A O54 H54B 104.5 . . ?

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
N15 N11 C12 C13 1.0(8) . . . . ?
Cu1 N11 C12 C13 172.8(5) . . . . ?
N15 N11 C12 C16 -177.5(6) . . . . ?
Cu1 N11 C12 C16 -5.7(8) . . . . ?
N11 C12 C13 C14 -1.5(9) . . . . ?
C16 C12 C13 C14 176.6(8) . . . . ?
C12 C13 C14 N15 1.4(8) . . . . ?
C12 C13 C14 C21 -177.5(8) . . . . ?
C13 C14 N15 N11 -0.9(8) . . . . ?
C21 C14 N15 N11 178.1(7) . . . . ?
C13 C14 N15 C22 172.5(6) . . . . ?
C21 C14 N15 C22 -8.6(12) . . . . ?
C12 N11 N15 C14 -0.1(8) . . . . ?
Cu1 N11 N15 C14 -167.6(6) . . . . ?
C12 N11 N15 C22 -173.8(6) . . . . ?
Cu1 N11 N15 C22 18.7(11) . . . . ?
N11 C12 C16 N17 3.6(10) . . . . ?
C13 C12 C16 N17 -174.5(8) . . . . ?
C12 C16 N17 C18 178.4(7) . . . . ?
C12 C16 N17 Cu1 0.5(8) . . . . ?
C16 N17 C18 C19 -108.4(8) . . . . ?
Cu1 N17 C18 C19 69.2(8) . . . . ?
N17 C18 C19 C20 -170.5(8) . . . . ?
C14 N15 C22 C23 71.8(9) . . . . ?
N11 N15 C22 C23 -115.4(7) . . . . ?
N15 C22 C23 C36 77.0(8) . . . . ?
N28 N24 C25 C26 0.0(8) . . . . ?
Cu2 N24 C25 C26 -175.3(5) . . . . ?
N28 N24 C25 C29 178.7(6) . . . . ?
Cu2 N24 C25 C29 3.4(8) . . . . ?
N24 C25 C26 C27 1.1(9) . . . . ?
C29 C25 C26 C27 -177.2(8) . . . . ?
C25 C26 C27 N28 -1.8(8) . . . . ?
C25 C26 C27 C34 178.5(8) . . . . ?
C26 C27 N28 N24 1.9(8) . . . . ?
C34 C27 N28 N24 -178.3(6) . . . . ?
C26 C27 N28 C35 178.0(7) . . . . ?
C34 C27 N28 C35 -2.2(11) . . . . ?
C25 N24 N28 C27 -1.2(8) . . . . ?
Cu2 N24 N28 C27 172.1(6) . . . . ?
C25 N24 N28 C35 -177.5(6) . . . . ?
Cu2 N24 N28 C35 -4.3(11) . . . . ?
N24 C25 C29 N30 -1.3(10) . . . . ?
C26 C25 C29 N30 177.0(8) . . . . ?
C25 C29 N30 C31 -176.5(6) . . . . ?
C25 C29 N30 Cu2 -1.5(8) . . . . ?
C29 N30 C31 C32 105.8(8) . . . . ?
Cu2 N30 C31 C32 -68.7(8) . . . . ?
N30 C31 C32 C33 -65.2(9) . . . . ?
C27 N28 C35 C36 -82.6(9) . . . . ?
N24 N28 C35 C36 93.1(8) . . . . ?
N28 C35 C36 C23 -178.8(6) . . . . ?
C22 C23 C36 C35 82.4(8) . . . . ?
O43 N41 O42 Cu1 11.9(11) . . . . ?
O44 N41 O42 Cu1 -169.5(5) . . . . ?
O42 N41 O43 Cu2 -1.0(10) . . . . ?
O44 N41 O43 Cu2 -179.6(5) . . . . ?
O48 N45 O46 Cu1 -152.4(5) . . . . ?
O47 N45 O46 Cu1 26.0(7) . . . . ?
O48 N45 O46 Cu2 -57.5(7) . . . . ?
O47 N45 O46 Cu2 120.9(5) . . . . ?

_refine_diff_density_max         0.575
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.087



