# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_UNAM-1
_database_code_depnum_ccdc_archive 'CCDC 1941697'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;CCIQS UAEM UNAM
Mexico
;
_audit_update_record             
;
2019-07-19 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CELLZ01_UNAM-1              
;
PROBLEM: Difference between formula and atom_site contents detected. 
RESPONSE: The content of the unit cell in the refinement is correct,
but Platon calculates wrongly the ammount of atoms in the refinement.
Is states so in the report as: ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H12 Cu13 N36 O48, 10(C2 H8 N) [+ solvent]'
_chemical_formula_sum            'C68 H92 Cu13 N46 O48 [+ solvent]'
_chemical_formula_weight         3147.89

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      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'

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

_cell_length_a                   32.3206(2)
_cell_length_b                   32.3206(2)
_cell_length_c                   32.3206(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33762.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      68.33

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             12664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.256
_exptl_absorpt_coefficient_mu    2.366
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2070
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2016/2, Sheldrick'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            48512
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.933
_diffrn_reflns_theta_max         68.324
_diffrn_reflns_theta_full        67.679
_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             2953
_reflns_number_gt                2464
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1363P)²+29.4190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2953
_refine_ls_number_parameters     290
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1957
_refine_ls_wR_factor_gt          0.1831
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.074
_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
Cu3 Cu 0.250000 0.250000 0.250000 0.0469(3) Uani 1 12 d S T P . .
Cu1 Cu 0.35841(2) 0.23130(2) 0.23130(2) 0.0722(3) Uani 1 2 d S T P . .
O1 O 0.41795(11) 0.20146(17) 0.29198(13) 0.1294(16) Uani 1 1 d . . . . .
O2 O 0.41175(11) 0.18670(17) 0.35823(13) 0.1229(13) Uani 1 1 d . . . . .
H2 H 0.392535 0.183862 0.374545 0.184 Uiso 0.5 1 calc R U P . .
N1 N 0.29447(10) 0.22770(12) 0.29447(10) 0.0652(9) Uani 1 2 d S T P . .
N2 N 0.33430(9) 0.22073(9) 0.28662(9) 0.0694(7) Uani 1 1 d . . . . .
C1 C 0.35256(12) 0.20929(11) 0.32202(13) 0.0751(9) Uani 1 1 d . . . . .
C2 C 0.39759(14) 0.19844(17) 0.32297(16) 0.0944(13) Uani 1 1 d . . . . .
Cu2 Cu 0.3735(7) 0.1234(7) 0.2492(9) 0.0697(19) Uani 0.5 1 d . . P A -1
N3 N 0.38937(16) 0.1534(3) 0.20020(19) 0.0654(7) Uani 0.5 1 d D U P A -1
N4 N 0.38221(9) 0.1933(3) 0.1923(3) 0.0648(6) Uani 0.5 1 d D U P A -1
N5 N 0.39564(16) 0.20257(19) 0.1543(3) 0.0658(7) Uani 0.5 1 d D U P A -1
C3 C 0.40771(18) 0.13727(18) 0.1668(2) 0.0695(6) Uani 0.5 1 d D U P A -1
C4 C 0.41175(18) 0.1681(2) 0.13769(18) 0.0699(6) Uani 0.5 1 d D U P A -1
C5 C 0.4188(2) 0.0924(2) 0.1667(2) 0.0739(8) Uani 0.5 1 d D U P A -1
C6 C 0.4301(2) 0.1684(2) 0.0952(2) 0.0751(8) Uani 0.5 1 d D U P A -1
O3 O 0.43021(19) 0.07717(18) 0.13257(18) 0.0805(11) Uani 0.5 1 d D U P A -1
H3 H 0.429954 0.095215 0.114743 0.121 Uiso 0.5 1 calc R U P A -1
O4 O 0.4122(2) 0.0728(2) 0.1987(2) 0.0800(11) Uani 0.5 1 d D U P A -1
O5 O 0.44934(19) 0.13660(19) 0.08344(19) 0.0852(11) Uani 0.5 1 d D U P A -1
O6 O 0.4292(2) 0.2010(2) 0.0754(2) 0.0804(11) Uani 0.5 1 d D U P A -1
N1D N 0.4736(8) 0.1384(12) 0.000000 0.147(10) Uani 0.194(7) 2 d DS TU P B 1
H1D1 H 0.457451 0.138448 -0.022315 0.177 Uiso 0.097(4) 1 calc R U P B 1
H1D2 H 0.457451 0.138448 0.022315 0.177 Uiso 0.097(4) 1 calc R U P B 1
C1D C 0.500000 0.1007(12) 0.000000 0.148(10) Uani 0.388(14) 4 d DS TU P B 1
H1D3 H 0.482769 0.076543 0.000000 0.222 Uiso 0.194(7) 2 calc R U P B 1
H1D4 H 0.517149 0.100678 -0.024252 0.222 Uiso 0.097(4) 1 calc R U P B 1
H1D5 H 0.517149 0.100678 0.024252 0.222 Uiso 0.097(4) 1 calc R U P B 1
C2D C 0.500000 0.1752(12) 0.000000 0.149(10) Uani 0.388(14) 4 d DS TU P B 1
H2D1 H 0.483026 0.199531 0.000000 0.223 Uiso 0.194(7) 2 calc R U P B 1
H2D2 H 0.517148 0.175033 0.024252 0.223 Uiso 0.097(4) 1 calc R U P B 1
H2D3 H 0.517148 0.175033 -0.024252 0.223 Uiso 0.097(4) 1 calc R U P B 1
N1E N 0.4729(8) 0.1883(16) 0.000000 0.149(10) Uani 0.139(7) 2 d DS TU P B 2
H1E1 H 0.456829 0.188188 0.022350 0.178 Uiso 0.070(4) 1 calc R U P B 2
H1E2 H 0.456829 0.188188 -0.022350 0.178 Uiso 0.070(4) 1 calc R U P B 2
C1E C 0.500000 0.1518(16) 0.000000 0.148(10) Uani 0.279(14) 4 d DS TU P B 2
H1E3 H 0.483412 0.127128 0.000000 0.222 Uiso 0.139(7) 2 calc R U P B 2
H1E4 H 0.517144 0.152160 -0.024252 0.222 Uiso 0.070(4) 1 calc R U P B 2
H1E5 H 0.517144 0.152160 0.024252 0.222 Uiso 0.070(4) 1 calc R U P B 2
C2E C 0.500000 0.2255(15) 0.000000 0.160(11) Uani 0.279(14) 4 d DS TU P B 2
H2E1 H 0.483179 0.249977 0.000000 0.240 Uiso 0.139(7) 2 calc R U P B 2
H2E2 H 0.517147 0.225266 0.024252 0.240 Uiso 0.070(4) 1 calc R U P B 2
H2E3 H 0.517147 0.225266 -0.024252 0.240 Uiso 0.070(4) 1 calc R U P B 2
N1A N 0.500000 0.1605(7) 0.3002(8) 0.196(7) Uani 0.652(13) 2 d DS TU P C 1
H1A1 H 0.522259 0.176660 0.299349 0.235 Uiso 0.326(6) 1 calc R U P C 1
H1A2 H 0.477741 0.176660 0.299349 0.235 Uiso 0.326(6) 1 calc R U P C 1
C1A C 0.500000 0.1333(8) 0.2639(7) 0.198(7) Uani 0.652(13) 2 d DS TU P C 1
H1A3 H 0.500000 0.149721 0.239181 0.297 Uiso 0.652(13) 2 calc R U P C 1
H1A4 H 0.524252 0.116114 0.264380 0.297 Uiso 0.326(6) 1 calc R U P C 1
H1A5 H 0.475748 0.116114 0.264380 0.297 Uiso 0.326(6) 1 calc R U P C 1
C2A C 0.500000 0.1380(7) 0.3378(7) 0.188(7) Uani 0.652(13) 2 d DS TU P C 1
H2A1 H 0.500000 0.156989 0.360630 0.282 Uiso 0.652(13) 2 calc R U P C 1
H2A2 H 0.475748 0.120928 0.339087 0.282 Uiso 0.326(6) 1 calc R U P C 1
H2A3 H 0.524252 0.120928 0.339087 0.282 Uiso 0.326(6) 1 calc R U P C 1
N1B N 0.500000 0.1873(15) 0.2696(13) 0.197(7) Uani 0.348(13) 2 d DS TU P C 2
H1B1 H 0.477716 0.192708 0.284883 0.236 Uiso 0.174(6) 1 calc R U P C 2
H1B2 H 0.522285 0.192708 0.284883 0.236 Uiso 0.174(6) 1 calc R U P C 2
C1B C 0.500000 0.1434(13) 0.2577(17) 0.193(8) Uani 0.348(13) 2 d DS TU P C 2
H1B3 H 0.500000 0.126523 0.282106 0.290 Uiso 0.348(13) 2 calc R U P C 2
H1B4 H 0.475748 0.137542 0.241571 0.290 Uiso 0.174(6) 1 calc R U P C 2
H1B5 H 0.524252 0.137542 0.241572 0.290 Uiso 0.174(6) 1 calc R U P C 2
C2B C 0.500000 0.2139(12) 0.2332(16) 0.221(11) Uani 0.348(13) 2 d DS TU P C 2
H2B1 H 0.500000 0.242343 0.241740 0.331 Uiso 0.70(3) 4 calc R U P C 2
H2B2 H 0.524252 0.208405 0.216988 0.331 Uiso 0.174(6) 1 calc R U P C 2
H2B3 H 0.475748 0.208404 0.216988 0.331 Uiso 0.174(6) 1 calc R U P C 2
N1C N 0.3684(19) 0.3250(14) 0.347(2) 0.184(15) Uani 0.099(6) 1 d D U P D -1
H1C1 H 0.374821 0.344844 0.364675 0.221 Uiso 0.099(6) 1 calc R U P D -1
H1C2 H 0.366347 0.301253 0.360366 0.221 Uiso 0.099(6) 1 calc R U P D -1
C1C C 0.329(2) 0.335(3) 0.327(3) 0.181(16) Uani 0.099(6) 1 d D U P D -1
H1C3 H 0.307401 0.336838 0.347295 0.272 Uiso 0.099(6) 1 calc R U P D -1
H1C4 H 0.330902 0.360568 0.312121 0.272 Uiso 0.099(6) 1 calc R U P D -1
H1C5 H 0.321689 0.313179 0.307436 0.272 Uiso 0.099(6) 1 calc R U P D -1
C2C C 0.401(2) 0.322(3) 0.315(3) 0.181(16) Uani 0.099(6) 1 d D U P D -1
H2C1 H 0.426795 0.315503 0.328307 0.272 Uiso 0.099(6) 1 calc R U P D -1
H2C2 H 0.394005 0.300252 0.295983 0.272 Uiso 0.099(6) 1 calc R U P D -1
H2C3 H 0.403219 0.347641 0.300668 0.272 Uiso 0.099(6) 1 calc R U P D -1
N1F N 0.398(2) 0.316(3) 0.369(2) 0.184(16) Uani 0.068(6) 1 d D U P D -2
H1F1 H 0.410414 0.333823 0.386226 0.221 Uiso 0.068(6) 1 calc R U P D -2
H1F2 H 0.400371 0.290783 0.380203 0.221 Uiso 0.068(6) 1 calc R U P D -2
C1F C 0.355(2) 0.327(2) 0.364(4) 0.184(16) Uani 0.068(6) 1 d D U P D -2
H1F3 H 0.341021 0.326303 0.390509 0.276 Uiso 0.068(6) 1 calc R U P D -2
H1F4 H 0.352399 0.354110 0.352431 0.276 Uiso 0.068(6) 1 calc R U P D -2
H1F5 H 0.341478 0.307307 0.345882 0.276 Uiso 0.068(6) 1 calc R U P D -2
C2F C 0.419(3) 0.317(3) 0.329(3) 0.184(16) Uani 0.068(6) 1 d D U P D -2
H2F1 H 0.447824 0.309504 0.332459 0.276 Uiso 0.068(6) 1 calc R U P D -2
H2F2 H 0.406303 0.297109 0.310664 0.276 Uiso 0.068(6) 1 calc R U P D -2
H2F3 H 0.417224 0.343911 0.317213 0.276 Uiso 0.068(6) 1 calc R U P D -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 N1 2.157(4) 81 ?
Cu3 N1 2.157(4) 9 ?
Cu3 N1 2.157(4) 73 ?
Cu3 N1 2.157(4) 5 ?
Cu3 N1 2.157(4) 77 ?
Cu3 N1 2.157(4) . ?
Cu1 N4 1.922(4) . ?
Cu1 N2 1.980(3) 67 ?
Cu1 N2 1.980(3) . ?
O1 C2 1.202(6) . ?
O2 C2 1.285(6) . ?
O2 H2 0.8200 . ?
N1 N2 1.331(4) . ?
N1 N2 1.331(4) 72 ?
N2 C1 1.339(5) . ?
C1 C1 1.396(7) 72 ?
C1 C2 1.497(6) . ?
Cu2 N3 1.93(3) . ?
N3 N4 1.333(6) . ?
N3 C3 1.339(6) . ?
N4 N5 1.335(6) . ?
N5 C4 1.343(6) . ?
C3 C4 1.375(6) . ?
C3 C5 1.493(6) . ?
C4 C6 1.495(6) . ?
C5 O4 1.232(6) . ?
C5 O3 1.264(6) . ?
C6 O6 1.234(6) . ?
C6 O5 1.259(6) . ?
O3 H3 0.8200 . ?
N1D C2D 1.464(19) . ?
N1D C1D 1.486(19) . ?
N1D H1D1 0.8900 . ?
N1D H1D2 0.8900 . ?
C1D H1D3 0.9600 . ?
C1D H1D4 0.9600 . ?
C1D H1D5 0.9600 . ?
C2D H2D1 0.9600 . ?
C2D H2D2 0.9600 . ?
C2D H2D3 0.9600 . ?
N1E C1E 1.47(2) . ?
N1E C2E 1.49(2) . ?
N1E H1E1 0.8900 . ?
N1E H1E2 0.8900 . ?
C1E H1E3 0.9600 . ?
C1E H1E4 0.9600 . ?
C1E H1E5 0.9600 . ?
C2E H2E1 0.9600 . ?
C2E H2E2 0.9600 . ?
C2E H2E3 0.9600 . ?
N1A C2A 1.414(18) . ?
N1A C1A 1.466(17) . ?
N1A H1A1 0.8900 . ?
N1A H1A2 0.8900 . ?
C1A H1A3 0.9600 . ?
C1A H1A4 0.9600 . ?
C1A H1A5 0.9600 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
N1B C2B 1.46(2) . ?
N1B C1B 1.471(19) . ?
N1B H1B1 0.8900 . ?
N1B H1B2 0.8900 . ?
C1B H1B3 0.9600 . ?
C1B H1B4 0.9600 . ?
C1B H1B5 0.9600 . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
N1C C2C 1.47(2) . ?
N1C C1C 1.47(2) . ?
N1C H1C1 0.8900 . ?
N1C H1C2 0.8900 . ?
C1C H1C3 0.9600 . ?
C1C H1C4 0.9600 . ?
C1C H1C5 0.9600 . ?
C2C H2C1 0.9600 . ?
C2C H2C2 0.9600 . ?
C2C H2C3 0.9600 . ?
N1F C2F 1.47(2) . ?
N1F C1F 1.47(2) . ?
N1F H1F1 0.8900 . ?
N1F H1F2 0.8900 . ?
C1F H1F3 0.9600 . ?
C1F H1F4 0.9600 . ?
C1F H1F5 0.9600 . ?
C2F H2F1 0.9600 . ?
C2F H2F2 0.9600 . ?
C2F H2F3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu3 N1 180.00(12) 81 9 ?
N1 Cu3 N1 90.07(15) 81 73 ?
N1 Cu3 N1 89.93(15) 9 73 ?
N1 Cu3 N1 89.93(15) 81 5 ?
N1 Cu3 N1 90.07(15) 9 5 ?
N1 Cu3 N1 89.93(15) 73 5 ?
N1 Cu3 N1 90.07(15) 81 77 ?
N1 Cu3 N1 89.93(15) 9 77 ?
N1 Cu3 N1 90.07(15) 73 77 ?
N1 Cu3 N1 180.0(2) 5 77 ?
N1 Cu3 N1 89.93(15) 81 . ?
N1 Cu3 N1 90.07(15) 9 . ?
N1 Cu3 N1 180.0 73 . ?
N1 Cu3 N1 90.07(15) 5 . ?
N1 Cu3 N1 89.93(15) 77 . ?
N4 Cu1 N2 128.4(3) . 67 ?
N4 Cu1 N2 129.8(3) . . ?
N2 Cu1 N2 99.03(18) 67 . ?
C2 O2 H2 109.5 . . ?
N2 N1 N2 109.9(4) . 72 ?
N2 N1 Cu3 125.0(2) . . ?
N2 N1 Cu3 125.0(2) 72 . ?
N1 N2 C1 108.1(3) . . ?
N1 N2 Cu1 121.6(3) . . ?
C1 N2 Cu1 130.2(2) . . ?
N2 C1 C1 107.00(19) . 72 ?
N2 C1 C2 120.7(3) . . ?
C1 C1 C2 132.3(3) 72 . ?
O1 C2 O2 124.6(5) . . ?
O1 C2 C1 119.7(5) . . ?
O2 C2 C1 115.7(4) . . ?
N4 N3 C3 107.4(4) . . ?
N4 N3 Cu2 126.7(7) . . ?
C3 N3 Cu2 125.8(8) . . ?
N3 N4 N5 109.7(4) . . ?
N3 N4 Cu1 124.1(6) . . ?
N5 N4 Cu1 126.1(6) . . ?
N4 N5 C4 107.9(4) . . ?
N3 C3 C4 108.1(4) . . ?
N3 C3 C5 119.0(4) . . ?
C4 C3 C5 132.8(4) . . ?
N5 C4 C3 106.9(4) . . ?
N5 C4 C6 121.0(4) . . ?
C3 C4 C6 132.1(4) . . ?
O4 C5 O3 125.7(6) . . ?
O4 C5 C3 117.2(5) . . ?
O3 C5 C3 116.7(5) . . ?
O6 C6 O5 123.3(6) . . ?
O6 C6 C4 118.3(5) . . ?
O5 C6 C4 117.9(5) . . ?
C5 O3 H3 109.5 . . ?
C2D N1D C1D 109.3(18) . . ?
C2D N1D H1D1 109.8 . . ?
C1D N1D H1D1 109.8 . . ?
C2D N1D H1D2 109.8 . . ?
C1D N1D H1D2 109.8 . . ?
H1D1 N1D H1D2 108.3 . . ?
N1D C1D H1D3 109.5 . . ?
N1D C1D H1D4 109.5 . . ?
H1D3 C1D H1D4 109.5 . . ?
N1D C1D H1D5 109.5 . . ?
H1D3 C1D H1D5 109.5 . . ?
H1D4 C1D H1D5 109.5 . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
C1E N1E C2E 107.4(19) . . ?
C1E N1E H1E1 110.2 . . ?
C2E N1E H1E1 110.2 . . ?
C1E N1E H1E2 110.2 . . ?
C2E N1E H1E2 110.2 . . ?
H1E1 N1E H1E2 108.5 . . ?
N1E C1E H1E3 109.5 . . ?
N1E C1E H1E4 109.5 . . ?
H1E3 C1E H1E4 109.5 . . ?
N1E C1E H1E5 109.5 . . ?
H1E3 C1E H1E5 109.5 . . ?
H1E4 C1E H1E5 109.5 . . ?
N1E C2E H2E1 109.5 . . ?
N1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
N1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
C2A N1A C1A 112.3(18) . . ?
C2A N1A H1A1 109.1 . . ?
C1A N1A H1A1 109.1 . . ?
C2A N1A H1A2 109.1 . . ?
C1A N1A H1A2 109.1 . . ?
H1A1 N1A H1A2 107.9 . . ?
N1A C1A H1A3 109.5 . . ?
N1A C1A H1A4 109.5 . . ?
H1A3 C1A H1A4 109.5 . . ?
N1A C1A H1A5 109.5 . . ?
H1A3 C1A H1A5 109.5 . . ?
H1A4 C1A H1A5 109.5 . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C2B N1B C1B 111(2) . . ?
C2B N1B H1B1 109.5 . . ?
C1B N1B H1B1 109.5 . . ?
C2B N1B H1B2 109.5 . . ?
C1B N1B H1B2 109.5 . . ?
H1B1 N1B H1B2 108.0 . . ?
N1B C1B H1B3 109.5 . . ?
N1B C1B H1B4 109.5 . . ?
H1B3 C1B H1B4 109.5 . . ?
N1B C1B H1B5 109.5 . . ?
H1B3 C1B H1B5 109.5 . . ?
H1B4 C1B H1B5 109.5 . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C2C N1C C1C 110(2) . . ?
C2C N1C H1C1 109.7 . . ?
C1C N1C H1C1 109.7 . . ?
C2C N1C H1C2 109.7 . . ?
C1C N1C H1C2 109.7 . . ?
H1C1 N1C H1C2 108.2 . . ?
N1C C1C H1C3 109.5 . . ?
N1C C1C H1C4 109.5 . . ?
H1C3 C1C H1C4 109.5 . . ?
N1C C1C H1C5 109.5 . . ?
H1C3 C1C H1C5 109.5 . . ?
H1C4 C1C H1C5 109.5 . . ?
N1C C2C H2C1 109.5 . . ?
N1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
C2F N1F C1F 110(2) . . ?
C2F N1F H1F1 109.7 . . ?
C1F N1F H1F1 109.7 . . ?
C2F N1F H1F2 109.7 . . ?
C1F N1F H1F2 109.7 . . ?
H1F1 N1F H1F2 108.2 . . ?
N1F C1F H1F3 109.5 . . ?
N1F C1F H1F4 109.5 . . ?
H1F3 C1F H1F4 109.5 . . ?
N1F C1F H1F5 109.5 . . ?
H1F3 C1F H1F5 109.5 . . ?
H1F4 C1F H1F5 109.5 . . ?
N1F C2F H2F1 109.5 . . ?
N1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
N1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O5 0.82 1.79 2.568(8) 157.7 . yes
N1D H1D1 O3 0.89 1.99 2.864(14) 168.4 17_555 yes
N1D H1D2 O5 0.89 1.99 2.809(9) 151.6 . yes
N1A H1A1 O1 0.89 2.11 2.976(12) 165.7 52_655 yes
N1A H1A2 O1 0.89 2.11 2.976(12) 165.7 . yes
N1B H1B1 O1 0.89 1.97 2.786(10) 152.6 . yes
N1B H1B2 O1 0.89 1.97 2.786(10) 152.6 52_655 yes

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.081











_exptl_crystal_recrystallization_method 
'crystallized during solvothermal synthesis'
_chemical_properties_physical    Air-sensitive
