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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1583754'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H46 Cu2 N10 O13'
_chemical_formula_weight         905.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 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+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.7071(5)
_cell_length_b                   14.3458(8)
_cell_length_c                   20.3751(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4006.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.6(4)
_cell_measurement_reflns_used    5669
_cell_measurement_theta_min      4.2720
_cell_measurement_theta_max      76.2910

_exptl_crystal_description       stick
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.950
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_T_min  0.41212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.6(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4508
_diffrn_reflns_number            16141
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.340
_diffrn_reflns_theta_max         76.548
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4181
_reflns_number_gt                3569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0957P)²+4.6404P] 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 1327 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         4181
_refine_ls_number_parameters     275
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.5176(7) 0.1235(8) 0.3589(5) 0.063(3) Uani 1 1 d . . . . .
H1A H 0.505951 0.058057 0.352894 0.094 Uiso 1 1 calc R U . . .
H1B H 0.547676 0.148563 0.320165 0.094 Uiso 1 1 calc R U . . .
H1C H 0.560111 0.132540 0.395813 0.094 Uiso 1 1 calc R U . . .
C2 C 0.3491(8) 0.1557(8) 0.3147(5) 0.057(3) Uani 1 1 d . . . . .
H2A H 0.340721 0.089830 0.308606 0.086 Uiso 1 1 calc R U . . .
H2B H 0.287277 0.183570 0.325068 0.086 Uiso 1 1 calc R U . . .
H2C H 0.374226 0.182838 0.275088 0.086 Uiso 1 1 calc R U . . .
C3 C 0.4211(6) 0.1732(6) 0.3713(4) 0.0367(17) Uani 1 1 d . . . . .
H3 H 0.392566 0.147384 0.411484 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4347(5) 0.2775(6) 0.3812(3) 0.0318(16) Uani 1 1 d . . . . .
H4A H 0.371039 0.307058 0.380746 0.038 Uiso 1 1 calc R U . . .
H4B H 0.471484 0.302095 0.344423 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4872(5) 0.3051(5) 0.4451(3) 0.0245(13) Uani 1 1 d . . . . .
H5 H 0.552202 0.276643 0.444559 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4999(4) 0.4111(5) 0.4489(3) 0.0214(13) Uani 1 1 d . . . . .
C7 C 0.3962(5) 0.4812(6) 0.6894(3) 0.0341(17) Uani 1 1 d . . . . .
H7 H 0.457503 0.455186 0.696353 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3571(5) 0.5360(6) 0.7381(4) 0.0340(17) Uani 1 1 d . . . . .
H8 H 0.391187 0.546442 0.776877 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2648(5) 0.5760(5) 0.7281(3) 0.0225(13) Uani 1 1 d . . . . .
C10 C 0.2181(5) 0.5550(6) 0.6695(3) 0.0277(15) Uani 1 1 d . . . . .
H10 H 0.155802 0.578255 0.661795 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2621(5) 0.5007(5) 0.6227(3) 0.0252(14) Uani 1 1 d . . . . .
H11 H 0.229876 0.489647 0.583311 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3970(6) 0.2526(9) 0.6895(5) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.452885 0.286314 0.699769 0.076 Uiso 1 1 calc R U . . .
C13 C 0.3612(7) 0.1909(9) 0.7353(5) 0.067(4) Uani 1 1 d . . . . .
H13 H 0.392323 0.184543 0.775581 0.081 Uiso 1 1 calc R U . . .
C14 C 0.2788(4) 0.1382(6) 0.7216(3) 0.0248(13) Uani 1 1 d . . . . .
C15 C 0.2373(6) 0.1514(7) 0.6614(4) 0.045(2) Uani 1 1 d . . . . .
H15 H 0.182216 0.117614 0.649325 0.054 Uiso 1 1 calc R U . . .
C16 C 0.2776(6) 0.2153(7) 0.6187(4) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.247794 0.223042 0.578086 0.053 Uiso 1 1 calc R U . . .
Cu1 Cu 0.40514(6) 0.36721(7) 0.56858(4) 0.0210(2) Uani 1 1 d . . . . .
N1 N 0.4542(4) 0.4514(4) 0.4992(2) 0.0205(11) Uani 1 1 d . . . . .
N2 N 0.4346(4) 0.2693(4) 0.5023(3) 0.0245(12) Uani 1 1 d . . . . .
H2D H 0.470240 0.224800 0.521096 0.029 Uiso 1 1 calc R U . . .
H2E H 0.378938 0.243576 0.488965 0.029 Uiso 1 1 calc R U . . .
N3 N 0.3507(4) 0.4629(4) 0.6324(3) 0.0225(11) Uani 1 1 d . . . . .
N4 N 0.3553(4) 0.2662(4) 0.6313(3) 0.0241(12) Uani 1 1 d . . . . .
N5 N 0.1772(4) 0.3132(5) 0.4661(3) 0.0288(13) Uani 1 1 d . . . . .
O1 O 0.5492(3) 0.4509(4) 0.4054(2) 0.0282(10) Uani 1 1 d . . . . .
O2 O 0.5623(3) 0.3675(4) 0.6225(2) 0.0274(9) Uani 1 1 d D . . . .
O3 O 0.2209(4) 0.3657(5) 0.5042(2) 0.0363(11) Uani 1 1 d . . . . .
O4 O 0.0983(4) 0.3388(4) 0.4392(3) 0.0414(13) Uani 1 1 d . . . . .
O5 O 0.2112(4) 0.2344(4) 0.4545(3) 0.0437(14) Uani 1 1 d . . . . .
O6 O 0.0188(14) 0.500000 0.500000 0.130(7) Uani 1 2 d DS T P . .
O7A O 0.2603(19) 0.000000 0.500000 0.17(2) Uani 0.69(6) 2 d S T P A 1
O7B O 0.344(2) 0.0673(16) 0.5315(14) 0.163(13) Uani 0.65(3) 1 d . . P A 2
H2F H 0.596(7) 0.326(5) 0.605(4) 0.05(3) Uiso 1 1 d D . . . .
H2G H 0.562(9) 0.425(3) 0.613(6) 0.08(4) Uiso 1 1 d D . . . .
H6 H 0.047(10) 0.546(7) 0.520(7) 0.095 Uiso 1 1 d D 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 C3 1.524(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.539(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.523(11) . ?
C3 H3 0.9800 . ?
C4 C5 1.537(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N2 1.463(8) . ?
C5 C6 1.533(10) . ?
C5 H5 0.9800 . ?
C6 O1 1.253(8) . ?
C6 N1 1.333(8) . ?
C7 N3 1.345(8) . ?
C7 C8 1.375(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(9) . ?
C9 C14 1.484(8) 7_556 ?
C10 C11 1.372(10) . ?
C10 H10 0.9300 . ?
C11 N3 1.344(8) . ?
C11 H11 0.9300 . ?
C12 N4 1.331(9) . ?
C12 C13 1.375(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(9) . ?
C15 C16 1.380(11) . ?
C15 H15 0.9300 . ?
C16 N4 1.316(10) . ?
C16 H16 0.9300 . ?
Cu1 N1 1.976(5) . ?
Cu1 N2 1.991(6) . ?
Cu1 N3 2.032(5) . ?
Cu1 N4 2.050(6) . ?
Cu1 O2 2.418(4) . ?
Cu1 O3 2.846(5) . ?
N1 N1 1.395(11) 4_566 ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
N5 O3 1.237(8) . ?
N5 O5 1.245(9) . ?
N5 O4 1.267(8) . ?
O2 H2F 0.83(3) . ?
O2 H2G 0.85(3) . ?
O6 H6 0.86(3) . ?
O6 H6 0.86(3) 4_566 ?

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
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C1 112.1(7) . . ?
C4 C3 C2 109.8(7) . . ?
C1 C3 C2 110.9(7) . . ?
C4 C3 H3 108.0 . . ?
C1 C3 H3 108.0 . . ?
C2 C3 H3 108.0 . . ?
C3 C4 C5 115.0(6) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N2 C5 C6 111.3(6) . . ?
N2 C5 C4 110.7(6) . . ?
C6 C5 C4 110.5(6) . . ?
N2 C5 H5 108.1 . . ?
C6 C5 H5 108.1 . . ?
C4 C5 H5 108.1 . . ?
O1 C6 N1 126.9(7) . . ?
O1 C6 C5 118.5(6) . . ?
N1 C6 C5 114.6(6) . . ?
N3 C7 C8 123.7(6) . . ?
N3 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C7 C8 C9 118.8(6) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 116.8(6) . . ?
C10 C9 C14 122.6(6) . 7_556 ?
C8 C9 C14 120.6(6) . 7_556 ?
C11 C10 C9 121.2(6) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N3 C11 C10 121.7(6) . . ?
N3 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
N4 C12 C13 123.0(8) . . ?
N4 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 120.3(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 116.4(7) . . ?
C15 C14 C9 122.4(6) . 7_546 ?
C13 C14 C9 121.1(6) . 7_546 ?
C14 C15 C16 119.4(7) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N4 C16 C15 124.7(7) . . ?
N4 C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?
N1 Cu1 N2 82.9(2) . . ?
N1 Cu1 N3 99.7(2) . . ?
N2 Cu1 N3 170.2(2) . . ?
N1 Cu1 N4 172.4(2) . . ?
N2 Cu1 N4 89.5(2) . . ?
N3 Cu1 N4 87.5(2) . . ?
N1 Cu1 O2 91.2(2) . . ?
N2 Cu1 O2 97.4(2) . . ?
N3 Cu1 O2 92.02(19) . . ?
N4 Cu1 O2 90.8(2) . . ?
N1 Cu1 O3 88.70(19) . . ?
N2 Cu1 O3 82.1(2) . . ?
N3 Cu1 O3 88.53(19) . . ?
N4 Cu1 O3 89.2(2) . . ?
O2 Cu1 O3 179.45(18) . . ?
C6 N1 N1 116.8(6) . 4_566 ?
C6 N1 Cu1 116.4(5) . . ?
N1 N1 Cu1 126.5(5) 4_566 . ?
C5 N2 Cu1 113.1(5) . . ?
C5 N2 H2D 109.0 . . ?
Cu1 N2 H2D 109.0 . . ?
C5 N2 H2E 109.0 . . ?
Cu1 N2 H2E 109.0 . . ?
H2D N2 H2E 107.8 . . ?
C11 N3 C7 117.8(6) . . ?
C11 N3 Cu1 120.7(5) . . ?
C7 N3 Cu1 120.9(5) . . ?
C16 N4 C12 116.1(7) . . ?
C16 N4 Cu1 122.7(5) . . ?
C12 N4 Cu1 121.1(5) . . ?
O3 N5 O5 119.4(6) . . ?
O3 N5 O4 120.5(7) . . ?
O5 N5 O4 120.1(6) . . ?
Cu1 O2 H2F 107(8) . . ?
Cu1 O2 H2G 83(9) . . ?
H2F O2 H2G 126(8) . . ?
N5 O3 Cu1 136.4(5) . . ?
H6 O6 H6 126(10) . 4_566 ?

_refine_diff_density_max         1.022
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1583755'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H58 Cu3 N12 O15'
_chemical_formula_weight         1209.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.750(5)
_cell_length_b                   19.729(5)
_cell_length_c                   20.627(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5189(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12719
_cell_measurement_theta_min      3.099
_cell_measurement_theta_max      76.347

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             2500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  0.818
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Ruby
_diffrn_detector_area_resol_mean 10.4323
_diffrn_reflns_number            29908
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         76.347
_diffrn_reflns_theta_full        67.680
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10719
_reflns_number_gt                8448
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²] 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 2977 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.039(18)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         10719
_refine_ls_number_parameters     715
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.018
_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 0.5184(6) 0.0811(4) 0.9608(4) 0.0746(19) Uani 1 1 d . . . . .
H1 H 0.519470 0.052069 0.925310 0.090 Uiso 1 1 calc R U . . .
C2 C 0.5474(6) 0.1490(4) 0.9540(5) 0.084(2) Uani 1 1 d . . . . .
H2 H 0.569037 0.165028 0.913755 0.100 Uiso 1 1 calc R U . . .
C3 C 0.5444(6) 0.1916(4) 1.0050(5) 0.086(2) Uani 1 1 d . . . . .
H3 H 0.562076 0.236981 0.999547 0.103 Uiso 1 1 calc R U . . .
C4 C 0.5154(6) 0.1682(4) 1.0645(5) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.514584 0.197360 1.099941 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4875(6) 0.1013(4) 1.0721(4) 0.0699(17) Uani 1 1 d . . . . .
H5 H 0.467697 0.085646 1.112866 0.084 Uiso 1 1 calc R U . . .
C6 C 0.4882(5) 0.0576(3) 1.0211(3) 0.0602(15) Uani 1 1 d . . . . .
C7 C 0.4507(6) -0.0149(3) 1.0289(4) 0.0636(16) Uani 1 1 d . . . . .
H7A H 0.473349 -0.031769 1.070824 0.076 Uiso 1 1 calc R U . . .
H7B H 0.483177 -0.042744 0.995823 0.076 Uiso 1 1 calc R U . . .
C8 C 0.3309(5) -0.0220(3) 1.0239(3) 0.0525(14) Uani 1 1 d . . . . .
H8 H 0.297502 -0.000043 1.061207 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2909(5) 0.0091(2) 0.9622(3) 0.0478(12) Uani 1 1 d . . . . .
C10 C 0.2123(5) -0.0183(3) 0.8044(3) 0.0510(13) Uani 1 1 d . . . . .
C11 C 0.2003(6) 0.0347(3) 0.7507(3) 0.0577(15) Uani 1 1 d . . . . .
H11 H 0.133814 0.026769 0.728155 0.069 Uiso 1 1 calc R U . . .
C12 C 0.2901(6) 0.0258(3) 0.7024(3) 0.0636(17) Uani 1 1 d . . . . .
H12A H 0.275825 -0.014008 0.676333 0.076 Uiso 1 1 calc R U . . .
H12B H 0.290493 0.064626 0.673509 0.076 Uiso 1 1 calc R U . . .
C13 C 0.3967(6) 0.0187(3) 0.7311(3) 0.0633(16) Uani 1 1 d . . . . .
C14 C 0.4557(8) 0.0734(4) 0.7535(4) 0.083(2) Uani 1 1 d . . . . .
H14 H 0.428618 0.116966 0.749334 0.100 Uiso 1 1 calc R U . . .
C15 C 0.5535(8) 0.0648(6) 0.7818(5) 0.101(3) Uani 1 1 d . . . . .
H15 H 0.590828 0.102085 0.796971 0.122 Uiso 1 1 calc R U . . .
C16 C 0.5946(9) 0.0009(7) 0.7871(6) 0.117(4) Uani 1 1 d . . . . .
H16 H 0.660636 -0.005501 0.805293 0.140 Uiso 1 1 calc R U . . .
C17 C 0.5374(8) -0.0537(6) 0.7655(5) 0.102(3) Uani 1 1 d . . . . .
H17 H 0.565008 -0.097085 0.769616 0.122 Uiso 1 1 calc R U . . .
C18 C 0.4412(7) -0.0454(4) 0.7381(4) 0.076(2) Uani 1 1 d . . . . .
H18 H 0.404464 -0.083283 0.723734 0.091 Uiso 1 1 calc R U . . .
C19 C 0.4363(6) -0.2239(4) 0.6949(4) 0.0726(19) Uani 1 1 d . . . . .
H19 H 0.498324 -0.233830 0.716598 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4402(8) -0.1900(5) 0.6359(4) 0.087(2) Uani 1 1 d . . . . .
H20 H 0.504881 -0.178198 0.618317 0.104 Uiso 1 1 calc R U . . .
C21 C 0.3518(9) -0.1739(5) 0.6038(4) 0.092(3) Uani 1 1 d . . . . .
H21 H 0.354817 -0.149738 0.565122 0.111 Uiso 1 1 calc R U . . .
C22 C 0.2567(8) -0.1938(6) 0.6292(4) 0.099(3) Uani 1 1 d . . . . .
H22 H 0.194814 -0.184632 0.607014 0.119 Uiso 1 1 calc R U . . .
C23 C 0.2539(7) -0.2271(5) 0.6871(4) 0.086(2) Uani 1 1 d . . . . .
H23 H 0.189026 -0.239570 0.703976 0.103 Uiso 1 1 calc R U . . .
C24 C 0.3421(5) -0.2428(3) 0.7214(3) 0.0569(15) Uani 1 1 d . . . . .
C25 C 0.3363(6) -0.2777(3) 0.7865(3) 0.0652(17) Uani 1 1 d . . . . .
H25A H 0.406335 -0.290797 0.800000 0.078 Uiso 1 1 calc R U . . .
H25B H 0.294466 -0.318523 0.782596 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2875(5) -0.2311(3) 0.8385(3) 0.0529(13) Uani 1 1 d . . . . .
H26 H 0.213938 -0.223285 0.826949 0.063 Uiso 1 1 calc R U . . .
C27 C 0.2905(5) -0.2640(2) 0.9042(3) 0.0488(13) Uani 1 1 d . . . . .
C28 C 0.3957(5) -0.2478(3) 1.0543(3) 0.0510(13) Uani 1 1 d . . . . .
C29 C 0.4108(5) -0.3029(3) 1.1046(3) 0.0528(13) Uani 1 1 d . . . . .
H29 H 0.403627 -0.283144 1.147994 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5213(5) -0.3340(3) 1.0977(3) 0.0629(16) Uani 1 1 d . . . . .
H30A H 0.571857 -0.297596 1.092726 0.075 Uiso 1 1 calc R U . . .
H30B H 0.538414 -0.358203 1.137228 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5315(5) -0.3815(3) 1.0414(3) 0.0597(15) Uani 1 1 d . . . . .
C32 C 0.5337(6) -0.4521(4) 1.0513(4) 0.0689(18) Uani 1 1 d . . . . .
H32 H 0.530725 -0.468815 1.093471 0.083 Uiso 1 1 calc R U . . .
C33 C 0.5403(5) -0.4971(4) 1.0007(4) 0.075(2) Uani 1 1 d . . . . .
H33 H 0.543975 -0.543430 1.008629 0.090 Uiso 1 1 calc R U . . .
C34 C 0.5412(7) -0.4731(4) 0.9382(4) 0.082(2) Uani 1 1 d . . . . .
H34 H 0.543486 -0.503385 0.903655 0.098 Uiso 1 1 calc R U . . .
C35 C 0.5389(7) -0.4054(4) 0.9264(4) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.540012 -0.389834 0.883838 0.094 Uiso 1 1 calc R U . . .
C36 C 0.5350(6) -0.3588(4) 0.9773(3) 0.0686(17) Uani 1 1 d . . . . .
H36 H 0.534628 -0.312605 0.968549 0.082 Uiso 1 1 calc R U . . .
C37 C 0.2995(6) 0.2204(3) 0.9482(3) 0.0583(15) Uani 1 1 d . . . . .
H37 H 0.317023 0.187063 0.978161 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3080(5) 0.2872(3) 0.9669(3) 0.0569(14) Uani 1 1 d . . . . .
H38 H 0.331739 0.298206 1.008183 0.068 Uiso 1 1 calc R U . . .
C39 C 0.2809(4) 0.3375(2) 0.9239(3) 0.0511(13) Uani 1 1 d . . . . .
C40 C 0.2518(6) 0.3174(3) 0.8620(3) 0.0617(15) Uani 1 1 d . . . . .
H40 H 0.236470 0.349825 0.830675 0.074 Uiso 1 1 calc R U . . .
C41 C 0.2456(6) 0.2492(3) 0.8466(3) 0.0636(16) Uani 1 1 d . . . . .
H41 H 0.225376 0.236629 0.805001 0.076 Uiso 1 1 calc R U . . .
C42 C 0.2798(5) 0.4103(2) 0.9427(3) 0.0529(13) Uani 1 1 d . . . . .
C43 C 0.2803(5) 0.4298(3) 1.0068(3) 0.0623(16) Uani 1 1 d . . . . .
H43 H 0.283885 0.397146 1.039279 0.075 Uiso 1 1 calc R U . . .
C44 C 0.2755(6) 0.4974(3) 1.0230(3) 0.0596(15) Uani 1 1 d . . . . .
H44 H 0.274467 0.509170 1.066611 0.072 Uiso 1 1 calc R U . . .
C45 C 0.2711(7) 0.5281(3) 0.9168(3) 0.071(2) Uani 1 1 d . . . . .
H45 H 0.267398 0.561817 0.885397 0.085 Uiso 1 1 calc R U . . .
C46 C 0.2753(7) 0.4611(3) 0.8970(3) 0.072(2) Uani 1 1 d . . . . .
H46 H 0.274999 0.450547 0.853031 0.087 Uiso 1 1 calc R U . . .
N1 N 0.2793(4) -0.0311(2) 0.9126(2) 0.0475(10) Uani 1 1 d . . . . .
N2 N 0.2513(4) 0.0075(2) 0.8576(2) 0.0488(10) Uani 1 1 d . . . . .
N3 N 0.3031(4) -0.0945(2) 1.0226(2) 0.0534(11) Uani 1 1 d . . . . .
H3A H 0.238246 -0.100287 1.037617 0.064 Uiso 1 1 calc R U . . .
H3B H 0.346896 -0.117874 1.047682 0.064 Uiso 1 1 calc R U . . .
N4 N 0.1989(5) 0.1044(2) 0.7785(3) 0.0636(13) Uani 1 1 d . . . . .
H4A H 0.134178 0.121104 0.776425 0.076 Uiso 1 1 calc R U . . .
H4B H 0.240850 0.131171 0.755431 0.076 Uiso 1 1 calc R U . . .
N5 N 0.3202(4) -0.2252(2) 0.9523(2) 0.0511(11) Uani 1 1 d . . . . .
N6 N 0.3264(4) -0.26303(19) 1.0096(2) 0.0485(10) Uani 1 1 d . . . . .
N7 N 0.3399(5) -0.1644(2) 0.8439(2) 0.0592(13) Uani 1 1 d . . . . .
H7NA H 0.315018 -0.136243 0.813911 0.071 Uiso 1 1 calc R U . . .
H7NB H 0.408584 -0.169048 0.837747 0.071 Uiso 1 1 calc R U . . .
N8 N 0.3298(4) -0.3565(2) 1.0961(2) 0.0517(10) Uani 1 1 d . . . . .
H8A H 0.275765 -0.348680 1.122293 0.062 Uiso 1 1 calc R U . . .
H8B H 0.356711 -0.396856 1.105883 0.062 Uiso 1 1 calc R U . . .
N9 N 0.2678(4) 0.2009(2) 0.8898(3) 0.0546(12) Uani 1 1 d . . . . .
N10 N 0.2722(4) -0.4536(2) 0.9790(3) 0.0550(12) Uani 1 1 d . . . . .
N11 N -0.1183(10) 0.0101(7) 0.7781(8) 0.138(4) Uani 1 1 d . . . . .
N12 N 0.1500(6) -0.2470(4) 1.1718(4) 0.084(2) Uani 1 1 d . . . . .
O1 O 0.2751(3) 0.07335(16) 0.9607(2) 0.0539(10) Uani 1 1 d . . . . .
O2 O 0.1912(4) -0.07899(19) 0.7927(2) 0.0624(11) Uani 1 1 d . . . . .
O3 O 0.2643(4) -0.32571(17) 0.91017(19) 0.0598(11) Uani 1 1 d . . . . .
O4 O 0.4517(4) -0.1954(2) 1.0571(2) 0.0617(11) Uani 1 1 d . . . . .
O5 O 0.1025(4) -0.3485(3) 1.0324(3) 0.0735(13) Uani 1 1 d D . . . .
O6 O -0.122(2) 0.0552(13) 0.8177(12) 0.40(2) Uani 1 1 d . . . . .
O7 O -0.1036(16) 0.0293(8) 0.7253(7) 0.276(10) Uani 1 1 d D . . . .
O8 O -0.1360(9) -0.0390(8) 0.7957(9) 0.258(10) Uani 1 1 d . . . . .
O9 O 0.1811(14) -0.2010(5) 1.1858(9) 0.290(11) Uani 1 1 d . . . . .
O10 O 0.0731(8) -0.2659(6) 1.1423(4) 0.144(3) Uani 1 1 d . . . . .
O11 O 0.1902(10) -0.2982(5) 1.1949(5) 0.174(4) Uani 1 1 d . . . . .
O12 O 0.0198(7) 0.2277(4) 0.7835(4) 0.114(2) Uani 1 1 d D . . . .
O13 O 0.0238(10) 0.1328(6) 0.8840(6) 0.169(4) Uani 1 1 d D . . . .
O14 O -0.0210(13) 0.1496(6) 0.6794(5) 0.206(7) Uani 1 1 d D . . . .
O15 O 0.0139(6) -0.1355(4) 0.7335(4) 0.109(2) Uani 1 1 d D . . . .
Cu1 Cu 0.24722(7) 0.10277(4) 0.87159(4) 0.0524(2) Uani 1 1 d . . . . .
Cu2 Cu 0.28110(6) -0.35560(3) 1.00177(4) 0.0512(2) Uani 1 1 d . . . . .
Cu3 Cu 0.31232(7) -0.12764(3) 0.93152(4) 0.0499(2) Uani 1 1 d . . . . .
H5A H 0.093(6) -0.322(3) 1.065(2) 0.075 Uiso 1 1 d D U . . .
H5B H 0.069(6) -0.343(4) 0.998(2) 0.075 Uiso 1 1 d D U . . .
H12C H 0.007(6) 0.2692(15) 0.780(4) 0.075 Uiso 1 1 d D U . . .
H12D H 0.012(7) 0.197(3) 0.754(3) 0.075 Uiso 1 1 d D U . . .
H13A H 0.029(5) 0.166(3) 0.857(3) 0.075 Uiso 1 1 d D U . . .
H13B H -0.041(3) 0.123(4) 0.892(4) 0.075 Uiso 1 1 d D U . . .
H14A H -0.052(5) 0.105(2) 0.694(4) 0.075 Uiso 1 1 d D U . . .
H14B H 0.027(5) 0.139(4) 0.653(3) 0.075 Uiso 1 1 d D U . . .
H15C H 0.074(3) -0.130(4) 0.749(3) 0.075 Uiso 1 1 d D U . . .
H15D H -0.037(4) -0.110(4) 0.742(4) 0.075 Uiso 1 1 d D 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 C6 1.382(11) . ?
C1 C2 1.398(11) . ?
C2 C3 1.346(13) . ?
C3 C4 1.364(13) . ?
C4 C5 1.377(11) . ?
C5 C6 1.360(10) . ?
C6 C7 1.516(9) . ?
C7 C8 1.537(10) . ?
C8 N3 1.475(6) . ?
C8 C9 1.502(8) . ?
C9 O1 1.284(6) . ?
C9 N1 1.303(7) . ?
C10 O2 1.251(7) . ?
C10 N2 1.308(8) . ?
C10 C11 1.531(8) . ?
C11 N4 1.489(7) . ?
C11 C12 1.527(10) . ?
C12 C13 1.490(11) . ?
C13 C18 1.394(10) . ?
C13 C14 1.394(11) . ?
C14 C15 1.388(13) . ?
C15 C16 1.370(16) . ?
C16 C17 1.376(16) . ?
C17 C18 1.359(13) . ?
C19 C24 1.372(10) . ?
C19 C20 1.389(12) . ?
C20 C21 1.345(13) . ?
C21 C22 1.379(14) . ?
C22 C23 1.363(12) . ?
C23 C24 1.366(11) . ?
C24 C25 1.510(10) . ?
C25 C26 1.543(8) . ?
C26 N7 1.479(7) . ?
C26 C27 1.502(8) . ?
C27 O3 1.270(6) . ?
C27 N5 1.310(7) . ?
C28 O4 1.258(7) . ?
C28 N6 1.312(8) . ?
C28 C29 1.516(8) . ?
C29 N8 1.488(7) . ?
C29 C30 1.543(9) . ?
C30 C31 1.499(9) . ?
C31 C36 1.396(10) . ?
C31 C32 1.409(9) . ?
C32 C33 1.373(11) . ?
C33 C34 1.374(12) . ?
C34 C35 1.357(12) . ?
C35 C36 1.397(11) . ?
C37 N9 1.327(8) . ?
C37 C38 1.378(7) . ?
C38 C39 1.375(8) . ?
C39 C40 1.387(9) . ?
C39 C42 1.487(7) . ?
C40 C41 1.385(8) . ?
C41 N9 1.334(8) . ?
C42 C43 1.377(9) . ?
C42 C46 1.379(8) . ?
C43 C44 1.376(8) . ?
C44 N10 1.328(8) 1_565 ?
C45 N10 1.332(9) 1_565 ?
C45 C46 1.384(8) . ?
N1 N2 1.412(6) . ?
N1 Cu3 1.990(4) . ?
N2 Cu1 1.902(4) . ?
N3 Cu3 1.993(4) . ?
N4 Cu1 2.017(5) . ?
N5 N6 1.400(7) . ?
N5 Cu3 1.974(4) . ?
N6 Cu2 1.922(4) . ?
N7 Cu3 1.979(5) . ?
N8 Cu2 2.042(5) . ?
N9 Cu1 1.990(4) . ?
N10 Cu2 1.992(4) . ?
N11 O8 1.059(15) . ?
N11 O7 1.168(17) . ?
N11 O6 1.21(2) . ?
N12 O9 1.032(11) . ?
N12 O10 1.214(11) . ?
N12 O11 1.229(12) . ?
O1 Cu1 1.959(4) . ?
O3 Cu2 1.991(4) . ?
O5 Cu2 2.367(6) . ?
O13 Cu1 2.921(13) . ?

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
C6 C1 C2 119.1(8) . . ?
C3 C2 C1 120.8(8) . . ?
C2 C3 C4 120.0(7) . . ?
C3 C4 C5 119.8(8) . . ?
C6 C5 C4 121.2(8) . . ?
C5 C6 C1 119.0(7) . . ?
C5 C6 C7 120.9(7) . . ?
C1 C6 C7 120.0(7) . . ?
C6 C7 C8 113.1(5) . . ?
N3 C8 C9 107.4(5) . . ?
N3 C8 C7 109.2(5) . . ?
C9 C8 C7 110.9(5) . . ?
O1 C9 N1 124.3(5) . . ?
O1 C9 C8 118.5(5) . . ?
N1 C9 C8 117.1(4) . . ?
O2 C10 N2 128.1(5) . . ?
O2 C10 C11 119.5(5) . . ?
N2 C10 C11 112.3(5) . . ?
N4 C11 C12 111.5(5) . . ?
N4 C11 C10 110.7(5) . . ?
C12 C11 C10 108.6(5) . . ?
C13 C12 C11 115.8(6) . . ?
C18 C13 C14 116.7(8) . . ?
C18 C13 C12 119.9(7) . . ?
C14 C13 C12 123.4(7) . . ?
C15 C14 C13 122.0(9) . . ?
C16 C15 C14 119.4(11) . . ?
C15 C16 C17 119.4(10) . . ?
C18 C17 C16 121.3(10) . . ?
C17 C18 C13 121.2(9) . . ?
C24 C19 C20 120.8(8) . . ?
C21 C20 C19 121.0(9) . . ?
C20 C21 C22 118.9(9) . . ?
C23 C22 C21 119.6(9) . . ?
C22 C23 C24 122.8(8) . . ?
C23 C24 C19 116.9(7) . . ?
C23 C24 C25 121.6(7) . . ?
C19 C24 C25 121.5(7) . . ?
C24 C25 C26 111.5(5) . . ?
N7 C26 C27 107.7(5) . . ?
N7 C26 C25 113.6(5) . . ?
C27 C26 C25 111.0(5) . . ?
O3 C27 N5 124.3(5) . . ?
O3 C27 C26 119.7(5) . . ?
N5 C27 C26 116.0(5) . . ?
O4 C28 N6 127.1(6) . . ?
O4 C28 C29 119.1(6) . . ?
N6 C28 C29 113.7(5) . . ?
N8 C29 C28 109.9(5) . . ?
N8 C29 C30 109.9(5) . . ?
C28 C29 C30 109.7(5) . . ?
C31 C30 C29 113.5(5) . . ?
C36 C31 C32 117.0(7) . . ?
C36 C31 C30 122.4(6) . . ?
C32 C31 C30 120.5(6) . . ?
C33 C32 C31 122.0(7) . . ?
C32 C33 C34 119.5(7) . . ?
C35 C34 C33 120.5(8) . . ?
C34 C35 C36 120.9(8) . . ?
C31 C36 C35 120.2(7) . . ?
N9 C37 C38 123.7(6) . . ?
C39 C38 C37 119.4(6) . . ?
C38 C39 C40 117.0(5) . . ?
C38 C39 C42 122.0(6) . . ?
C40 C39 C42 121.0(5) . . ?
C41 C40 C39 120.3(6) . . ?
N9 C41 C40 121.9(6) . . ?
C43 C42 C46 117.0(5) . . ?
C43 C42 C39 121.4(5) . . ?
C46 C42 C39 121.6(6) . . ?
C44 C43 C42 120.2(6) . . ?
N10 C44 C43 122.9(6) 1_565 . ?
N10 C45 C46 122.9(6) 1_565 . ?
C42 C46 C45 119.6(6) . . ?
C9 N1 N2 109.3(4) . . ?
C9 N1 Cu3 113.9(4) . . ?
N2 N1 Cu3 136.7(3) . . ?
C10 N2 N1 124.0(4) . . ?
C10 N2 Cu1 120.1(4) . . ?
N1 N2 Cu1 114.7(3) . . ?
C8 N3 Cu3 108.7(3) . . ?
C11 N4 Cu1 110.4(4) . . ?
C27 N5 N6 110.2(4) . . ?
C27 N5 Cu3 113.0(4) . . ?
N6 N5 Cu3 134.9(3) . . ?
C28 N6 N5 120.6(4) . . ?
C28 N6 Cu2 118.6(4) . . ?
N5 N6 Cu2 114.8(3) . . ?
C26 N7 Cu3 108.4(4) . . ?
C29 N8 Cu2 108.5(4) . . ?
C37 N9 C41 117.6(5) . . ?
C37 N9 Cu1 119.6(4) . . ?
C41 N9 Cu1 122.7(4) . . ?
C44 N10 C45 117.4(5) 1_545 1_545 ?
C44 N10 Cu2 123.0(4) 1_545 . ?
C45 N10 Cu2 119.4(4) 1_545 . ?
O8 N11 O7 131(2) . . ?
O8 N11 O6 116(2) . . ?
O7 N11 O6 113.5(19) . . ?
O9 N12 O10 136.3(12) . . ?
O9 N12 O11 117.0(12) . . ?
O10 N12 O11 106.1(11) . . ?
C9 O1 Cu1 110.1(4) . . ?
C27 O3 Cu2 110.4(4) . . ?
N2 Cu1 O1 81.04(17) . . ?
N2 Cu1 N9 170.6(2) . . ?
O1 Cu1 N9 95.00(18) . . ?
N2 Cu1 N4 83.1(2) . . ?
O1 Cu1 N4 162.34(18) . . ?
N9 Cu1 N4 101.8(2) . . ?
N2 Cu1 O13 103.9(3) . . ?
O1 Cu1 O13 98.9(3) . . ?
N9 Cu1 O13 85.1(3) . . ?
N4 Cu1 O13 77.4(3) . . ?
N6 Cu2 O3 80.26(18) . . ?
N6 Cu2 N10 163.5(2) . . ?
O3 Cu2 N10 93.28(18) . . ?
N6 Cu2 N8 80.61(19) . . ?
O3 Cu2 N8 159.95(18) . . ?
N10 Cu2 N8 103.5(2) . . ?
N6 Cu2 O5 102.1(2) . . ?
O3 Cu2 O5 97.6(2) . . ?
N10 Cu2 O5 93.8(2) . . ?
N8 Cu2 O5 92.2(2) . . ?
N5 Cu3 N7 80.3(2) . . ?
N5 Cu3 N1 170.6(2) . . ?
N7 Cu3 N1 102.10(19) . . ?
N5 Cu3 N3 96.77(19) . . ?
N7 Cu3 N3 172.7(2) . . ?
N1 Cu3 N3 81.86(18) . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.055

