# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2044787'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;University of Adelaide
Australia
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H92 Cu4 N12 O20'
_chemical_formula_weight         2084.05

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7652(8)
_cell_length_b                   15.0291(8)
_cell_length_c                   16.2398(7)
_cell_angle_alpha                71.439(5)
_cell_angle_beta                 73.953(4)
_cell_angle_gamma                71.422(5)
_cell_volume                     3176.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6651
_cell_measurement_theta_min      3.6170
_cell_measurement_theta_max      27.2010

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.720
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
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                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33354
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.304
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12490
_reflns_number_gt                8459
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0453P)²] 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         12490
_refine_ls_number_parameters     638
_refine_ls_number_restraints     444
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.009 0.000 1052 322 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          '6.5 DMA molecules + 1 H2O molecule'

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
C00F C 0.81134(18) 0.1825(2) 0.71348(16) 0.0228(6) Uani 1 1 d . U . . .
Cu1 Cu 0.28648(2) 0.95443(2) 0.28094(2) 0.02318(9) Uani 1 1 d . U . . .
Cu2 Cu 0.62817(2) 0.23171(2) 0.65868(2) 0.01998(9) Uani 1 1 d . U . . .
O1_1 O 0.22274(13) 0.93607(13) 0.40689(12) 0.0310(4) Uani 1 1 d . U . . .
C1_1 C 0.23797(18) 0.86076(19) 0.46834(17) 0.0213(6) Uani 1 1 d . U . . .
O2_1 O 0.29898(12) 0.78176(12) 0.46028(11) 0.0246(4) Uani 1 1 d . U . . .
C2_1 C 0.17652(17) 0.86520(18) 0.55811(16) 0.0191(6) Uani 1 1 d . U . . .
O3_1 O 0.56624(12) 0.22422(13) 0.78332(11) 0.0279(4) Uani 1 1 d . U . . .
C3_1 C 0.19857(18) 0.79361(19) 0.63280(17) 0.0242(6) Uani 1 1 d . U . . .
H3_1 H 0.253264 0.742003 0.627892 0.029 Uiso 1 1 calc R U . . .
O4_1 O 0.63536(13) 0.06661(13) 0.83425(11) 0.0313(4) Uani 1 1 d . U . . .
C4_1 C 0.1399(2) 0.7978(2) 0.71534(18) 0.0283(6) Uani 1 1 d . U . . .
C5_1 C 0.0554(2) 0.8733(2) 0.72072(19) 0.0344(7) Uani 1 1 d . U . . .
H5_1 H 0.014149 0.875826 0.775253 0.041 Uiso 1 1 calc R U . . .
C6_1 C 0.03290(19) 0.9435(2) 0.64624(19) 0.0342(7) Uani 1 1 d . U . . .
H6_1 H -0.023943 0.992941 0.650373 0.041 Uiso 1 1 calc R U . . .
C7_1 C 0.09405(18) 0.94132(19) 0.56491(18) 0.0258(6) Uani 1 1 d . U . . .
H7_1 H 0.079941 0.990758 0.514942 0.031 Uiso 1 1 calc R U . . .
N8_1 N 0.16741(16) 0.72050(17) 0.78878(15) 0.0340(6) Uani 1 1 d . U . . .
C9_1 C 0.1365(2) 0.7326(2) 0.86647(19) 0.0343(7) Uani 1 1 d . U . . .
H9_1 H 0.098090 0.792871 0.874239 0.041 Uiso 1 1 calc R U . . .
C10_1 C 0.1599(2) 0.6540(2) 0.94412(19) 0.0339(7) Uani 1 1 d . U . . .
C11_1 C 0.2225(2) 0.5647(2) 0.93544(18) 0.0331(7) Uani 1 1 d . U . . .
H11_1 H 0.248100 0.554124 0.879219 0.040 Uiso 1 1 calc R U . . .
C12_1 C 0.2475(2) 0.4916(2) 1.00814(18) 0.0330(7) Uani 1 1 d . U . . .
C13_1 C 0.2092(2) 0.5080(2) 1.09251(19) 0.0402(8) Uani 1 1 d . U . . .
H13_1 H 0.226399 0.459671 1.142171 0.048 Uiso 1 1 calc R U . . .
C14_1 C 0.1459(2) 0.5957(2) 1.1021(2) 0.0495(9) Uani 1 1 d . U . . .
H14_1 H 0.120044 0.606133 1.158365 0.059 Uiso 1 1 calc R U . . .
C15_1 C 0.1209(2) 0.6678(2) 1.0291(2) 0.0445(8) Uani 1 1 d . U . . .
H15_1 H 0.077442 0.726428 1.036344 0.053 Uiso 1 1 calc R U . . .
C16_1 C 0.3125(2) 0.3988(2) 0.9957(2) 0.0374(7) Uani 1 1 d . U . . .
H16_1 H 0.329651 0.389720 0.938803 0.045 Uiso 1 1 calc R U . . .
N17_1 N 0.34712(17) 0.33029(18) 1.05581(15) 0.0345(6) Uani 1 1 d . U . . .
C18_1 C 0.4147(2) 0.2444(2) 1.03600(18) 0.0291(6) Uani 1 1 d . U . . .
C19_1 C 0.4334(2) 0.1643(2) 1.10700(18) 0.0314(7) Uani 1 1 d . U . . .
H19_1 H 0.399787 0.167206 1.164069 0.038 Uiso 1 1 calc R U . . .
C20_1 C 0.5017(2) 0.0808(2) 1.09287(19) 0.0362(7) Uani 1 1 d . U . . .
H20_1 H 0.514913 0.028018 1.140767 0.043 Uiso 1 1 calc R U . . .
C21_1 C 0.5507(2) 0.0745(2) 1.00842(18) 0.0324(7) Uani 1 1 d . U . . .
H21_1 H 0.596709 0.017782 0.999465 0.039 Uiso 1 1 calc R U . . .
C22_1 C 0.53077(19) 0.1536(2) 0.93659(17) 0.0265(6) Uani 1 1 d . U . . .
C23_1 C 0.46417(19) 0.2378(2) 0.95084(18) 0.0301(7) Uani 1 1 d . U . . .
H23_1 H 0.452047 0.291026 0.903014 0.036 Uiso 1 1 calc R U . . .
C24_1 C 0.58165(19) 0.1477(2) 0.84385(17) 0.0240(6) Uani 1 1 d . U . . .
O1_2 O 0.39522(13) 0.97830(13) 0.30904(12) 0.0309(5) Uani 1 1 d . U . . .
C1_2 C 0.46024(19) 0.9115(2) 0.34329(17) 0.0247(6) Uani 1 1 d . U . . .
O2_2 O 0.46978(12) 0.82148(12) 0.35687(12) 0.0264(4) Uani 1 1 d . U . . .
C2_2 C 0.53207(19) 0.93959(19) 0.37393(17) 0.0266(6) Uani 1 1 d . U . . .
O3_2 O 0.74599(12) 0.24967(12) 0.68005(12) 0.0264(4) Uani 1 1 d . U . . .
C3_2 C 0.5192(2) 1.0368(2) 0.37081(19) 0.0351(7) Uani 1 1 d . U . . .
H3_2 H 0.469054 1.084934 0.346615 0.042 Uiso 1 1 calc R U . . .
O4_2 O 0.81278(13) 0.09324(13) 0.73767(12) 0.0315(5) Uani 1 1 d . U . . .
C4_2 C 0.5832(2) 1.0600(2) 0.4047(2) 0.0414(8) Uani 1 1 d . U . . .
H4_2 H 0.574625 1.124308 0.403843 0.050 Uiso 1 1 calc R U . . .
C5_2 C 0.6584(2) 0.9904(2) 0.4392(2) 0.0386(8) Uani 1 1 d . U . . .
H5_2 H 0.700081 1.007505 0.461800 0.046 Uiso 1 1 calc R U . . .
C6_2 C 0.6723(2) 0.8937(2) 0.44054(18) 0.0300(7) Uani 1 1 d . U . . .
C7_2 C 0.60706(19) 0.87024(19) 0.40922(17) 0.0271(6) Uani 1 1 d . U . . .
H7_2 H 0.614323 0.805570 0.412204 0.033 Uiso 1 1 calc R U . . .
N8_2 N 0.74560(17) 0.81651(16) 0.47757(15) 0.0317(6) Uani 1 1 d . U . . .
C9_2 C 0.8292(2) 0.8288(2) 0.46832(18) 0.0320(7) Uani 1 1 d . U . . .
H9_2 H 0.840834 0.889096 0.437605 0.038 Uiso 1 1 calc R U . . .
C10_2 C 0.90784(19) 0.7510(2) 0.50444(17) 0.0275(6) Uani 1 1 d . U . . .
C11_2 C 0.8946(2) 0.6576(2) 0.54636(18) 0.0296(7) Uani 1 1 d . U . . .
H11_2 H 0.834600 0.646001 0.552249 0.036 Uiso 1 1 calc R U . . .
C12_2 C 0.96808(19) 0.5832(2) 0.57882(18) 0.0279(6) Uani 1 1 d . U . . .
C13_2 C 1.05895(19) 0.6003(2) 0.56919(18) 0.0313(7) Uani 1 1 d . U . . .
H13_2 H 1.109748 0.550021 0.590016 0.038 Uiso 1 1 calc R U . . .
C14_2 C 1.0726(2) 0.6919(2) 0.52882(19) 0.0354(7) Uani 1 1 d . U . . .
H14_2 H 1.132516 0.703568 0.523009 0.042 Uiso 1 1 calc R U . . .
C15_2 C 0.9975(2) 0.7669(2) 0.49679(18) 0.0319(7) Uani 1 1 d . U . . .
H15_2 H 1.007462 0.828521 0.469853 0.038 Uiso 1 1 calc R U . . .
C16_2 C 0.9501(2) 0.4873(2) 0.62202(19) 0.0315(7) Uani 1 1 d . U . . .
H16_2 H 0.889574 0.478986 0.624462 0.038 Uiso 1 1 calc R U . . .
N17_2 N 1.01197(16) 0.41591(17) 0.65591(15) 0.0295(5) Uani 1 1 d . U . . .
C18_2 C 0.99092(19) 0.3231(2) 0.69361(18) 0.0282(6) Uani 1 1 d . U . . .
C19_2 C 1.0599(2) 0.2514(2) 0.7368(2) 0.0476(9) Uani 1 1 d . U . . .
H19_2 H 1.114951 0.265707 0.741082 0.057 Uiso 1 1 calc R U . . .
C20_2 C 1.0478(2) 0.1586(2) 0.7737(3) 0.0626(11) Uani 1 1 d . U . . .
H20_2 H 1.094143 0.111204 0.803632 0.075 Uiso 1 1 calc R U . . .
C21_2 C 0.9678(2) 0.1358(2) 0.7665(2) 0.0417(8) Uani 1 1 d . U . . .
H21_2 H 0.961097 0.072606 0.789779 0.050 Uiso 1 1 calc R U . . .
C22_2 C 0.89732(19) 0.20697(19) 0.72440(17) 0.0257(6) Uani 1 1 d . U . . .
C23_2 C 0.90836(18) 0.30079(19) 0.68888(17) 0.0251(6) Uani 1 1 d . U . . .
H23_2 H 0.860293 0.349006 0.661754 0.030 Uiso 1 1 calc R U . . .
O1_3 O 0.54758(13) 0.38286(13) 0.62675(12) 0.0308(4) Uani 1 1 d . U . . .
N1_3 N 0.5104(2) 0.54424(17) 0.60097(18) 0.0445(7) Uani 1 1 d . U . . .
C2_3 C 0.5700(2) 0.4603(2) 0.58723(19) 0.0336(7) Uani 1 1 d . U . . .
C3_3 C 0.6629(2) 0.4617(2) 0.5226(2) 0.0499(9) Uani 1 1 d . U . . .
H3A_3 H 0.650029 0.505655 0.467058 0.075 Uiso 1 1 calc R U . . .
H3B_3 H 0.694319 0.397717 0.514347 0.075 Uiso 1 1 calc R U . . .
H3C_3 H 0.704637 0.482704 0.544491 0.075 Uiso 1 1 calc R U . . .
C4_3 C 0.4225(3) 0.5456(3) 0.6694(3) 0.0722(12) Uani 1 1 d . U . . .
H4A_3 H 0.366311 0.573790 0.642310 0.108 Uiso 1 1 calc R U . . .
H4B_3 H 0.421394 0.583321 0.707685 0.108 Uiso 1 1 calc R U . . .
H4C_3 H 0.421969 0.480411 0.703359 0.108 Uiso 1 1 calc R U . . .
C5_3 C 0.5290(3) 0.6388(2) 0.5509(3) 0.0733(13) Uani 1 1 d . U . . .
H5A_3 H 0.499704 0.662668 0.499561 0.110 Uiso 1 1 calc R U . . .
H5B_3 H 0.597958 0.632042 0.532817 0.110 Uiso 1 1 calc R U . . .
H5C_3 H 0.501463 0.683632 0.587620 0.110 Uiso 1 1 calc R U . . .
O1_4 O 0.21734(14) 1.10374(14) 0.24358(13) 0.0365(5) Uani 1 1 d . U . . .
N1_4 N 0.13010(17) 1.24867(17) 0.18327(15) 0.0361(6) Uani 1 1 d . U . . .
C2_4 C 0.1822(2) 1.1587(2) 0.1805(2) 0.0335(7) Uani 1 1 d . U . . .
C3_4 C 0.1968(2) 1.1275(2) 0.0970(2) 0.0506(9) Uani 1 1 d . U . . .
H3A_4 H 0.222056 1.173712 0.046842 0.076 Uiso 1 1 calc R U . . .
H3B_4 H 0.135563 1.124096 0.090040 0.076 Uiso 1 1 calc R U . . .
H3C_4 H 0.242037 1.064816 0.100939 0.076 Uiso 1 1 calc R U . . .
C4_4 C 0.0843(2) 1.3188(2) 0.1123(2) 0.0528(9) Uani 1 1 d . U . . .
H4A_4 H 0.115815 1.370981 0.087761 0.079 Uiso 1 1 calc R U . . .
H4B_4 H 0.016670 1.343966 0.135216 0.079 Uiso 1 1 calc R U . . .
H4C_4 H 0.090014 1.287936 0.067031 0.079 Uiso 1 1 calc R U . . .
C5_4 C 0.1130(3) 1.2803(2) 0.2629(2) 0.0625(11) Uani 1 1 d . U . . .
H5A_4 H 0.137965 1.336090 0.249085 0.094 Uiso 1 1 calc R U . . .
H5B_4 H 0.145272 1.228918 0.306049 0.094 Uiso 1 1 calc R U . . .
H5C_4 H 0.044244 1.296891 0.286221 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C00F O3_2 1.251(3) . ?
C00F O4_2 1.267(3) . ?
C00F C22_2 1.497(3) . ?
Cu1 O1_2 1.9471(17) . ?
Cu1 O4_2 1.9505(17) 2_666 ?
Cu1 O4_1 1.9702(18) 2_666 ?
Cu1 O1_1 1.9718(18) . ?
Cu1 O1_4 2.1123(19) . ?
Cu1 Cu2 2.6582(5) 2_666 ?
Cu2 O3_1 1.9604(17) . ?
Cu2 O2_2 1.9650(16) 2_666 ?
Cu2 O2_1 1.9727(17) 2_666 ?
Cu2 O3_2 1.9780(16) . ?
Cu2 O1_3 2.1712(18) . ?
O1_1 C1_1 1.253(3) . ?
C1_1 O2_1 1.261(3) . ?
C1_1 C2_1 1.498(3) . ?
C2_1 C3_1 1.378(3) . ?
C2_1 C7_1 1.386(3) . ?
O3_1 C24_1 1.256(3) . ?
C3_1 C4_1 1.389(3) . ?
O4_1 C24_1 1.255(3) . ?
C4_1 C5_1 1.397(4) . ?
C4_1 N8_1 1.423(3) . ?
C5_1 C6_1 1.368(4) . ?
C6_1 C7_1 1.382(4) . ?
N8_1 C9_1 1.268(3) . ?
C9_1 C10_1 1.462(4) . ?
C10_1 C11_1 1.391(4) . ?
C10_1 C15_1 1.395(4) . ?
C11_1 C12_1 1.376(4) . ?
C12_1 C13_1 1.399(4) . ?
C12_1 C16_1 1.458(4) . ?
C13_1 C14_1 1.379(4) . ?
C14_1 C15_1 1.374(4) . ?
C16_1 N17_1 1.255(4) . ?
N17_1 C18_1 1.425(3) . ?
C18_1 C19_1 1.392(4) . ?
C18_1 C23_1 1.393(4) . ?
C19_1 C20_1 1.376(4) . ?
C20_1 C21_1 1.380(4) . ?
C21_1 C22_1 1.394(4) . ?
C22_1 C23_1 1.375(4) . ?
C22_1 C24_1 1.502(3) . ?
O1_2 C1_2 1.251(3) . ?
C1_2 O2_2 1.267(3) . ?
C1_2 C2_2 1.504(3) . ?
C2_2 C7_2 1.370(4) . ?
C2_2 C3_2 1.399(4) . ?
C3_2 C4_2 1.391(4) . ?
C4_2 C5_2 1.368(4) . ?
C5_2 C6_2 1.395(4) . ?
C6_2 C7_2 1.383(3) . ?
C6_2 N8_2 1.413(3) . ?
N8_2 C9_2 1.267(3) . ?
C9_2 C10_2 1.461(4) . ?
C10_2 C15_2 1.385(3) . ?
C10_2 C11_2 1.401(4) . ?
C11_2 C12_2 1.369(4) . ?
C12_2 C13_2 1.403(3) . ?
C12_2 C16_2 1.461(4) . ?
C13_2 C14_2 1.376(4) . ?
C14_2 C15_2 1.384(4) . ?
C16_2 N17_2 1.252(3) . ?
N17_2 C18_2 1.429(3) . ?
C18_2 C19_2 1.380(4) . ?
C18_2 C23_2 1.391(3) . ?
C19_2 C20_2 1.379(4) . ?
C20_2 C21_2 1.374(4) . ?
C21_2 C22_2 1.383(4) . ?
C22_2 C23_2 1.387(3) . ?
O1_3 C2_3 1.236(3) . ?
N1_3 C2_3 1.334(4) . ?
N1_3 C4_3 1.456(4) . ?
N1_3 C5_3 1.464(4) . ?
C2_3 C3_3 1.480(4) . ?
O1_4 C2_4 1.218(3) . ?
N1_4 C2_4 1.334(3) . ?
N1_4 C5_4 1.447(4) . ?
N1_4 C4_4 1.449(4) . ?
C2_4 C3_4 1.511(4) . ?

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
O3_2 C00F O4_2 125.4(2) . . ?
O3_2 C00F C22_2 118.7(2) . . ?
O4_2 C00F C22_2 115.9(2) . . ?
O1_2 Cu1 O4_2 169.97(8) . 2_666 ?
O1_2 Cu1 O4_1 91.32(8) . 2_666 ?
O4_2 Cu1 O4_1 88.46(7) 2_666 2_666 ?
O1_2 Cu1 O1_1 89.14(8) . . ?
O4_2 Cu1 O1_1 88.32(8) 2_666 . ?
O4_1 Cu1 O1_1 164.00(8) 2_666 . ?
O1_2 Cu1 O1_4 93.08(7) . . ?
O4_2 Cu1 O1_4 96.82(7) 2_666 . ?
O4_1 Cu1 O1_4 100.60(8) 2_666 . ?
O1_1 Cu1 O1_4 95.34(8) . . ?
O1_2 Cu1 Cu2 84.68(5) . 2_666 ?
O4_2 Cu1 Cu2 85.33(5) 2_666 2_666 ?
O4_1 Cu1 Cu2 83.67(6) 2_666 2_666 ?
O1_1 Cu1 Cu2 80.45(5) . 2_666 ?
O1_4 Cu1 Cu2 175.24(5) . 2_666 ?
O3_1 Cu2 O2_2 90.97(7) . 2_666 ?
O3_1 Cu2 O2_1 171.21(7) . 2_666 ?
O2_2 Cu2 O2_1 88.25(7) 2_666 2_666 ?
O3_1 Cu2 O3_2 90.18(7) . . ?
O2_2 Cu2 O3_2 165.15(7) 2_666 . ?
O2_1 Cu2 O3_2 88.35(7) 2_666 . ?
O3_1 Cu2 O1_3 88.50(7) . . ?
O2_2 Cu2 O1_3 96.30(7) 2_666 . ?
O2_1 Cu2 O1_3 100.29(7) 2_666 . ?
O3_2 Cu2 O1_3 98.53(7) . . ?
O3_1 Cu2 Cu1 84.09(5) . 2_666 ?
O2_2 Cu2 Cu1 83.08(5) 2_666 2_666 ?
O2_1 Cu2 Cu1 87.13(5) 2_666 2_666 ?
O3_2 Cu2 Cu1 82.32(5) . 2_666 ?
O1_3 Cu2 Cu1 172.55(5) . 2_666 ?
C1_1 O1_1 Cu1 127.51(17) . . ?
O1_1 C1_1 O2_1 125.4(2) . . ?
O1_1 C1_1 C2_1 116.7(2) . . ?
O2_1 C1_1 C2_1 117.9(2) . . ?
C1_1 O2_1 Cu2 119.25(16) . 2_666 ?
C3_1 C2_1 C7_1 119.9(2) . . ?
C3_1 C2_1 C1_1 121.3(2) . . ?
C7_1 C2_1 C1_1 118.8(2) . . ?
C24_1 O3_1 Cu2 122.98(17) . . ?
C2_1 C3_1 C4_1 120.6(2) . . ?
C24_1 O4_1 Cu1 122.98(17) . 2_666 ?
C3_1 C4_1 C5_1 118.8(3) . . ?
C3_1 C4_1 N8_1 116.9(2) . . ?
C5_1 C4_1 N8_1 124.2(2) . . ?
C6_1 C5_1 C4_1 120.4(3) . . ?
C5_1 C6_1 C7_1 120.5(3) . . ?
C6_1 C7_1 C2_1 119.7(3) . . ?
C9_1 N8_1 C4_1 119.7(2) . . ?
N8_1 C9_1 C10_1 121.6(3) . . ?
C11_1 C10_1 C15_1 118.4(3) . . ?
C11_1 C10_1 C9_1 121.2(3) . . ?
C15_1 C10_1 C9_1 120.4(3) . . ?
C12_1 C11_1 C10_1 121.5(3) . . ?
C11_1 C12_1 C13_1 119.0(3) . . ?
C11_1 C12_1 C16_1 119.5(3) . . ?
C13_1 C12_1 C16_1 121.5(3) . . ?
C14_1 C13_1 C12_1 120.0(3) . . ?
C15_1 C14_1 C13_1 120.4(3) . . ?
C14_1 C15_1 C10_1 120.6(3) . . ?
N17_1 C16_1 C12_1 125.0(3) . . ?
C16_1 N17_1 C18_1 120.8(2) . . ?
C19_1 C18_1 C23_1 119.0(3) . . ?
C19_1 C18_1 N17_1 117.2(2) . . ?
C23_1 C18_1 N17_1 123.7(3) . . ?
C20_1 C19_1 C18_1 120.1(3) . . ?
C19_1 C20_1 C21_1 120.7(3) . . ?
C20_1 C21_1 C22_1 119.7(3) . . ?
C23_1 C22_1 C21_1 119.6(2) . . ?
C23_1 C22_1 C24_1 119.7(3) . . ?
C21_1 C22_1 C24_1 120.6(2) . . ?
C22_1 C23_1 C18_1 120.8(3) . . ?
O4_1 C24_1 O3_1 126.2(2) . . ?
O4_1 C24_1 C22_1 116.8(2) . . ?
O3_1 C24_1 C22_1 117.0(2) . . ?
C1_2 O1_2 Cu1 122.75(16) . . ?
O1_2 C1_2 O2_2 125.8(2) . . ?
O1_2 C1_2 C2_2 117.7(2) . . ?
O2_2 C1_2 C2_2 116.5(2) . . ?
C1_2 O2_2 Cu2 123.24(17) . 2_666 ?
C7_2 C2_2 C3_2 119.6(2) . . ?
C7_2 C2_2 C1_2 120.6(2) . . ?
C3_2 C2_2 C1_2 119.7(3) . . ?
C00F O3_2 Cu2 124.66(16) . . ?
C4_2 C3_2 C2_2 118.5(3) . . ?
C00F O4_2 Cu1 122.05(17) . 2_666 ?
C5_2 C4_2 C3_2 121.5(3) . . ?
C4_2 C5_2 C6_2 119.8(3) . . ?
C7_2 C6_2 C5_2 118.7(3) . . ?
C7_2 C6_2 N8_2 117.3(2) . . ?
C5_2 C6_2 N8_2 123.9(2) . . ?
C2_2 C7_2 C6_2 121.8(2) . . ?
C9_2 N8_2 C6_2 119.8(2) . . ?
N8_2 C9_2 C10_2 122.0(3) . . ?
C15_2 C10_2 C11_2 118.4(3) . . ?
C15_2 C10_2 C9_2 121.2(2) . . ?
C11_2 C10_2 C9_2 120.4(2) . . ?
C12_2 C11_2 C10_2 121.3(2) . . ?
C11_2 C12_2 C13_2 119.4(3) . . ?
C11_2 C12_2 C16_2 119.0(2) . . ?
C13_2 C12_2 C16_2 121.6(3) . . ?
C14_2 C13_2 C12_2 119.7(3) . . ?
C13_2 C14_2 C15_2 120.4(3) . . ?
C14_2 C15_2 C10_2 120.7(3) . . ?
N17_2 C16_2 C12_2 123.4(2) . . ?
C16_2 N17_2 C18_2 120.4(2) . . ?
C19_2 C18_2 C23_2 119.0(3) . . ?
C19_2 C18_2 N17_2 115.9(2) . . ?
C23_2 C18_2 N17_2 125.1(3) . . ?
C20_2 C19_2 C18_2 120.6(3) . . ?
C21_2 C20_2 C19_2 120.4(3) . . ?
C20_2 C21_2 C22_2 119.8(3) . . ?
C21_2 C22_2 C23_2 119.8(2) . . ?
C21_2 C22_2 C00F 120.4(2) . . ?
C23_2 C22_2 C00F 119.7(2) . . ?
C22_2 C23_2 C18_2 120.4(3) . . ?
C2_3 O1_3 Cu2 134.69(19) . . ?
C2_3 N1_3 C4_3 120.5(3) . . ?
C2_3 N1_3 C5_3 123.2(3) . . ?
C4_3 N1_3 C5_3 116.3(3) . . ?
O1_3 C2_3 N1_3 120.7(3) . . ?
O1_3 C2_3 C3_3 120.6(3) . . ?
N1_3 C2_3 C3_3 118.7(3) . . ?
C2_4 O1_4 Cu1 135.95(19) . . ?
C2_4 N1_4 C5_4 119.7(3) . . ?
C2_4 N1_4 C4_4 124.7(3) . . ?
C5_4 N1_4 C4_4 115.6(3) . . ?
O1_4 C2_4 N1_4 120.5(3) . . ?
O1_4 C2_4 C3_4 121.3(3) . . ?
N1_4 C2_4 C3_4 118.2(3) . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.060




####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2044788'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;University of Adelaide
Australia
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_1c                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.926 Why?
RESPONSE: due to geometry constraints of the endstation only a single omega sweep was able to be collected at the Australian Synchrotron MX2 beamline. The triclinic crystals were sensitive to solvent loss and a more complete data set could not be collected.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H84 Cu4 N12 O20'
_chemical_formula_weight         2027.95

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.959(2)
_cell_length_b                   14.077(3)
_cell_length_c                   19.406(4)
_cell_angle_alpha                106.27(3)
_cell_angle_beta                 91.83(3)
_cell_angle_gamma                101.78(3)
_cell_volume                     2800.7(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10715
_cell_measurement_theta_min      0.73
_cell_measurement_theta_max      18.55

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.814
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36650
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             10317
_reflns_number_gt                9240
_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.0518P)²+1.6091P] 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         10317
_refine_ls_number_parameters     672
_refine_ls_number_restraints     594
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.014 0.000 -0.014 822 186 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          '4.65 DMF molecules'

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
Cu01 Cu 0.41038(2) 0.36999(2) 0.26627(2) 0.02880(7) Uani 1 1 d . U . . .
Cu02 Cu 0.39936(2) 0.26666(2) 0.12899(2) 0.03133(7) Uani 1 1 d . U . . .
O1_1 O 0.44655(13) 0.76220(11) 0.83293(7) 0.0363(3) Uani 1 1 d . U . . .
C1_1 C 0.38794(18) 0.71929(15) 0.77105(10) 0.0317(4) Uani 1 1 d . U . . .
O2_1 O 0.42712(13) 0.66012(10) 0.71915(7) 0.0334(3) Uani 1 1 d . U . . .
C2_1 C 0.26293(19) 0.74175(15) 0.75858(10) 0.0332(4) Uani 1 1 d . U . . .
O3_1 O 0.24685(13) 0.38573(11) 0.23386(7) 0.0342(3) Uani 1 1 d . U . . .
C3_1 C 0.2121(2) 0.80191(16) 0.81547(11) 0.0383(5) Uani 1 1 d . U . . .
H3_1 H 0.254887 0.826579 0.861292 0.046 Uiso 1 1 calc R U . . .
O4_1 O 0.24850(14) 0.31786(12) 0.11444(7) 0.0414(3) Uani 1 1 d . U . . .
C5_1 C 0.0315(2) 0.78536(18) 0.73615(11) 0.0428(5) Uani 1 1 d . U . . .
H5_1 H -0.045219 0.801285 0.728677 0.051 Uiso 1 1 calc R U . . .
C6_1 C 0.0792(2) 0.72184(16) 0.67947(10) 0.0354(4) Uani 1 1 d . U . . .
C7_1 C 0.19534(19) 0.70230(15) 0.69092(10) 0.0336(4) Uani 1 1 d . U . . .
H7_1 H 0.228957 0.662274 0.652978 0.040 Uiso 1 1 calc R U . . .
N8_1 N 0.01765(17) 0.68169(14) 0.60816(9) 0.0369(4) Uani 1 1 d . U . . .
C9_1 C -0.0964(2) 0.68265(16) 0.59714(11) 0.0387(5) Uani 1 1 d . U . . .
H9_1 H -0.141698 0.701399 0.636518 0.046 Uiso 1 1 calc R U . . .
C10_1 C -0.15945(19) 0.65513(16) 0.52423(11) 0.0366(4) Uani 1 1 d . U . . .
C11_1 C -0.1045(2) 0.60850(17) 0.46329(11) 0.0390(5) Uani 1 1 d . U . . .
H11_1 H -0.027712 0.591722 0.468822 0.047 Uiso 1 1 calc R U . . .
C12_1 C -0.1642(2) 0.58715(16) 0.39447(11) 0.0372(4) Uani 1 1 d . U . . .
C13_1 C -0.28080(19) 0.60992(16) 0.38616(11) 0.0361(4) Uani 1 1 d . U . . .
H13_1 H -0.322229 0.593687 0.340411 0.043 Uiso 1 1 calc R U . . .
C14_1 C -0.3346(2) 0.65671(16) 0.44620(11) 0.0391(5) Uani 1 1 d . U . . .
H14_1 H -0.411242 0.673632 0.440629 0.047 Uiso 1 1 calc R U . . .
C15_1 C -0.2746(2) 0.67864(16) 0.51498(11) 0.0382(5) Uani 1 1 d . U . . .
H15_1 H -0.312029 0.709326 0.555065 0.046 Uiso 1 1 calc R U . . .
C16_1 C -0.1040(2) 0.53730(19) 0.33188(11) 0.0457(5) Uani 1 1 d . U . . .
H16_1 H -0.033965 0.512709 0.339956 0.055 Uiso 1 1 calc R U . . .
N17_1 N -0.14361(18) 0.52642(16) 0.26736(9) 0.0438(4) Uani 1 1 d . U . . .
C24_1 C 0.20083(19) 0.36342(16) 0.16918(10) 0.0355(4) Uani 1 1 d . U . . .
C4_1 C 0.0985(2) 0.82438(19) 0.80325(12) 0.0466(6) Uani 1 1 d . U . . .
H4_1 H 0.066286 0.866480 0.840704 0.056 Uiso 1 1 calc R U . . .
O1_2 O 0.70470(14) 0.84234(11) 0.84232(7) 0.0388(3) Uani 1 1 d . U . . .
C1_2 C 0.72065(18) 0.83800(15) 0.77747(10) 0.0327(4) Uani 1 1 d . U . . .
O2_2 O 0.67467(13) 0.76330(10) 0.72288(7) 0.0334(3) Uani 1 1 d . U . . .
C2_2 C 0.80231(19) 0.92945(15) 0.76488(10) 0.0340(4) Uani 1 1 d . U . . .
O3_2 O 0.49002(13) 0.48200(11) 0.22718(7) 0.0347(3) Uani 1 1 d . U . . .
C3_2 C 0.8808(2) 1.00130(17) 0.82214(11) 0.0398(5) Uani 1 1 d . U . . .
H3_2 H 0.883382 0.991669 0.867609 0.048 Uiso 1 1 calc R U . . .
O4_2 O 0.50080(14) 0.38816(11) 0.11371(7) 0.0376(3) Uani 1 1 d . U . . .
C5_2 C 0.9492(2) 1.10205(17) 0.74385(12) 0.0448(5) Uani 1 1 d . U . . .
H5_2 H 0.996427 1.161101 0.737135 0.054 Uiso 1 1 calc R U . . .
C6_2 C 0.8733(2) 1.02962(16) 0.68589(11) 0.0390(5) Uani 1 1 d . U . . .
C7_2 C 0.80051(19) 0.94257(15) 0.69682(11) 0.0352(4) Uani 1 1 d . U . . .
H7_2 H 0.750715 0.893272 0.658389 0.042 Uiso 1 1 calc R U . . .
N8_2 N 0.86868(17) 1.05139(14) 0.61938(9) 0.0406(4) Uani 1 1 d . U . . .
C9_2 C 0.8571(2) 0.97942(16) 0.56144(11) 0.0376(4) Uani 1 1 d . U . . .
H9_2 H 0.858696 0.914627 0.563861 0.045 Uiso 1 1 calc R U . . .
C10_2 C 0.8413(2) 0.99600(16) 0.49065(11) 0.0388(5) Uani 1 1 d . U . . .
C11_2 C 0.8145(2) 0.91303(17) 0.42904(11) 0.0391(5) Uani 1 1 d . U . . .
H11_2 H 0.810516 0.848128 0.432940 0.047 Uiso 1 1 calc R U . . .
C12_2 C 0.7936(2) 0.92643(17) 0.36164(11) 0.0398(5) Uani 1 1 d . U . . .
C13_2 C 0.8030(2) 1.02343(18) 0.35548(12) 0.0463(5) Uani 1 1 d . U . . .
H13_2 H 0.790465 1.033041 0.310508 0.056 Uiso 1 1 calc R U . . .
C14_2 C 0.8313(2) 1.10615(19) 0.41717(13) 0.0507(6) Uani 1 1 d . U . . .
H14_2 H 0.838104 1.171324 0.413229 0.061 Uiso 1 1 calc R U . . .
C15_2 C 0.8494(2) 1.09262(17) 0.48407(12) 0.0456(5) Uani 1 1 d . U . . .
H15_2 H 0.867016 1.148511 0.524975 0.055 Uiso 1 1 calc R U . . .
C16_2 C 0.7591(2) 0.83600(17) 0.29894(11) 0.0411(5) Uani 1 1 d . U . . .
H16_2 H 0.768439 0.774141 0.304211 0.049 Uiso 1 1 calc R U . . .
N17_2 N 0.71682(18) 0.83817(14) 0.23744(9) 0.0413(4) Uani 1 1 d . U . . .
C18_2 C 0.6797(2) 0.74313(17) 0.18344(11) 0.0396(5) Uani 1 1 d . U . . .
C19_2 C 0.7034(2) 0.73834(19) 0.11217(11) 0.0446(5) Uani 1 1 d . U . . .
H19_2 H 0.740639 0.796924 0.100850 0.053 Uiso 1 1 calc R U . . .
C20_2 C 0.6713(2) 0.64639(19) 0.05858(11) 0.0453(5) Uani 1 1 d . U . . .
H20_2 H 0.688143 0.643249 0.011425 0.054 Uiso 1 1 calc R U . . .
C21_2 C 0.6142(2) 0.55917(18) 0.07484(11) 0.0400(5) Uani 1 1 d . U . . .
H21_2 H 0.594590 0.497294 0.038905 0.048 Uiso 1 1 calc R U . . .
C22_2 C 0.58610(19) 0.56419(16) 0.14548(10) 0.0354(4) Uani 1 1 d . U . . .
C23_2 C 0.61805(19) 0.65597(16) 0.19888(10) 0.0359(4) Uani 1 1 d . U . . .
H23_2 H 0.598145 0.659488 0.245629 0.043 Uiso 1 1 calc R U . . .
C24_2 C 0.52040(18) 0.47078(16) 0.16356(10) 0.0334(4) Uani 1 1 d . U . . .
C4_2 C 0.9549(2) 1.08692(18) 0.81090(12) 0.0467(5) Uani 1 1 d . U . . .
H4_2 H 1.008493 1.134239 0.848650 0.056 Uiso 1 1 calc R U . . .
O1_3 O 0.40703(13) 0.17010(11) 0.02223(7) 0.0380(3) Uani 1 1 d . U . . .
N1_3 N 0.5281(2) 0.10643(18) -0.06217(13) 0.0676(7) Uani 1 1 d . U . . .
C2_3 C 0.6525(4) 0.1095(4) -0.0872(3) 0.160(3) Uani 1 1 d . U . . .
H2A_3 H 0.714705 0.146817 -0.047785 0.240 Uiso 1 1 calc R U . . .
H2B_3 H 0.660402 0.142220 -0.124666 0.240 Uiso 1 1 calc R U . . .
H2C_3 H 0.664348 0.041596 -0.105773 0.240 Uiso 1 1 calc R U . . .
C3_3 C 0.4273(3) 0.0280(2) -0.10592(17) 0.0814(11) Uani 1 1 d . U . . .
H3A_3 H 0.358596 0.017146 -0.077504 0.122 Uiso 1 1 calc R U . . .
H3B_3 H 0.455919 -0.033814 -0.123290 0.122 Uiso 1 1 calc R U . . .
H3C_3 H 0.400398 0.048267 -0.146101 0.122 Uiso 1 1 calc R U . . .
C1_3 C 0.5079(2) 0.1701(2) -0.00146(12) 0.0518(6) Uani 1 1 d . U . . .
H1_3 H 0.576365 0.218694 0.025095 0.062 Uiso 1 1 calc R U . . .
O1_4 O 0.39764(13) 0.46291(10) 0.37332(7) 0.0348(3) Uani 1 1 d . U . . .
N1_4 N 0.32815(19) 0.59736(15) 0.44191(12) 0.0559(6) Uani 1 1 d . U . . .
C2_4 C 0.3715(3) 0.5879(2) 0.51100(14) 0.0758(10) Uani 1 1 d . U . . .
H2A_4 H 0.416420 0.534468 0.502871 0.114 Uiso 1 1 calc R U . . .
H2B_4 H 0.300886 0.572260 0.537072 0.114 Uiso 1 1 calc R U . . .
H2C_4 H 0.425869 0.650668 0.538550 0.114 Uiso 1 1 calc R U . . .
C3_4 C 0.2678(3) 0.6819(2) 0.4435(2) 0.1012(15) Uani 1 1 d . U . . .
H3A_4 H 0.243214 0.679831 0.395122 0.152 Uiso 1 1 calc R U . . .
H3B_4 H 0.325584 0.745003 0.466791 0.152 Uiso 1 1 calc R U . . .
H3C_4 H 0.195190 0.676048 0.469748 0.152 Uiso 1 1 calc R U . . .
C1_4 C 0.3459(2) 0.53451(17) 0.37980(12) 0.0452(5) Uani 1 1 d . U . . .
H1_4 H 0.316967 0.545386 0.337701 0.054 Uiso 1 1 calc R U . . .
C19_1^a C -0.1559(4) 0.4293(4) 0.14021(19) 0.0465(10) Uani 0.689(7) 1 d . U P A
1
H19_1^a H -0.233844 0.443913 0.134004 0.056 Uiso 0.689(7) 1 calc R U P A 1
C20_1^a C -0.1066(4) 0.3723(4) 0.08158(18) 0.0545(13) Uani 0.689(7) 1 d . U P A
1
H20_1^a H -0.152559 0.348163 0.036660 0.065 Uiso 0.689(7) 1 calc R U P A 1
C21_1^a C 0.0091(4) 0.3512(4) 0.08931(18) 0.0449(11) Uani 0.689(7) 1 d . U P A
1
H21_1^a H 0.041550 0.314324 0.049344 0.054 Uiso 0.689(7) 1 calc R U P A 1
C22_1^a C 0.0781(11) 0.3844(6) 0.1559(7) 0.0358(18) Uani 0.689(7) 1 d . U P A 1
C23_1^a C 0.030(2) 0.4428(18) 0.2151(11) 0.037(3) Uani 0.689(7) 1 d . U P A 1
H23_1^a H 0.077727 0.467543 0.259475 0.045 Uiso 0.689(7) 1 calc R U P A 1
C18_1^a C -0.0886(10) 0.4650(6) 0.2090(7) 0.0369(15) Uani 0.689(7) 1 d . U P A
1
C18_1^b C -0.068(2) 0.4962(14) 0.2121(15) 0.039(3) Uani 0.311(7) 1 d . U P A 2
C19_1^b C -0.1125(10) 0.4953(11) 0.1454(4) 0.057(3) Uani 0.311(7) 1 d . U P A 2
H19A_1^b H -0.180882 0.523282 0.140335 0.068 Uiso 0.311(7) 1 calc R U P A 2
C20_1^b C -0.0556(9) 0.4525(10) 0.0856(4) 0.059(3) Uani 0.311(7) 1 d . U P A 2
H20A_1^b H -0.088140 0.449693 0.040014 0.071 Uiso 0.311(7) 1 calc R U P A 2
C21_1^b C 0.0482(10) 0.4139(9) 0.0923(4) 0.050(2) Uani 0.311(7) 1 d . U P A 2
H21A_1^b H 0.089933 0.388899 0.052514 0.060 Uiso 0.311(7) 1 calc R U P A 2
C22_1^b C 0.089(2) 0.4140(13) 0.1622(15) 0.029(3) Uani 0.311(7) 1 d . U P A 2
C23_1^b C 0.028(5) 0.454(4) 0.221(2) 0.030(4) Uani 0.311(7) 1 d . U P A 2
H23A_1^b H 0.053346 0.450925 0.266086 0.036 Uiso 0.311(7) 1 calc R U P A 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
Cu01 O2_1 1.9427(14) 2_666 ?
Cu01 O3_1 1.9557(15) . ?
Cu01 O2_2 1.9882(15) 2_666 ?
Cu01 O3_2 1.9934(15) . ?
Cu01 O1_4 2.1487(15) . ?
Cu01 Cu02 2.6389(9) . ?
Cu02 O1_2 1.9415(16) 2_666 ?
Cu02 O4_2 1.9437(16) . ?
Cu02 O4_1 1.9757(16) . ?
Cu02 O1_1 1.9827(15) 2_666 ?
Cu02 O1_3 2.1512(15) . ?
O1_1 C1_1 1.267(2) . ?
C1_1 O2_1 1.264(2) . ?
C1_1 C2_1 1.495(3) . ?
C2_1 C7_1 1.394(3) . ?
C2_1 C3_1 1.398(3) . ?
O3_1 C24_1 1.266(2) . ?
C3_1 C4_1 1.375(3) . ?
C3_1 H3_1 0.9300 . ?
O4_1 C24_1 1.266(2) . ?
C5_1 C4_1 1.382(3) . ?
C5_1 C6_1 1.400(3) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.380(3) . ?
C6_1 N8_1 1.427(2) . ?
C7_1 H7_1 0.9300 . ?
N8_1 C9_1 1.265(3) . ?
C9_1 C10_1 1.467(3) . ?
C9_1 H9_1 0.9300 . ?
C10_1 C15_1 1.386(3) . ?
C10_1 C11_1 1.402(3) . ?
C11_1 C12_1 1.393(3) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.394(3) . ?
C12_1 C16_1 1.472(3) . ?
C13_1 C14_1 1.382(3) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.393(3) . ?
C14_1 H14_1 0.9300 . ?
C15_1 H15_1 0.9300 . ?
C16_1 N17_1 1.269(3) . ?
C16_1 H16_1 0.9300 . ?
N17_1 C18_1^b 1.40(3) . ?
N17_1 C18_1^a 1.450(12) . ?
C24_1 C22_1^a 1.465(12) . ?
C24_1 C22_1^b 1.56(2) . ?
C4_1 H4_1 0.9300 . ?
O1_2 C1_2 1.262(2) . ?
C1_2 O2_2 1.268(2) . ?
C1_2 C2_2 1.496(3) . ?
C2_2 C7_2 1.384(3) . ?
C2_2 C3_2 1.397(3) . ?
O3_2 C24_2 1.264(2) . ?
C3_2 C4_2 1.385(3) . ?
C3_2 H3_2 0.9300 . ?
O4_2 C24_2 1.261(2) . ?
C5_2 C4_2 1.378(3) . ?
C5_2 C6_2 1.396(3) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.393(3) . ?
C6_2 N8_2 1.409(3) . ?
C7_2 H7_2 0.9300 . ?
N8_2 C9_2 1.268(3) . ?
C9_2 C10_2 1.467(3) . ?
C9_2 H9_2 0.9300 . ?
C10_2 C15_2 1.387(3) . ?
C10_2 C11_2 1.391(3) . ?
C11_2 C12_2 1.391(3) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.387(3) . ?
C12_2 C16_2 1.466(3) . ?
C13_2 C14_2 1.390(3) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.378(3) . ?
C14_2 H14_2 0.9300 . ?
C15_2 H15_2 0.9300 . ?
C16_2 N17_2 1.277(3) . ?
C16_2 H16_2 0.9300 . ?
N17_2 C18_2 1.421(3) . ?
C18_2 C23_2 1.390(3) . ?
C18_2 C19_2 1.401(3) . ?
C19_2 C20_2 1.385(3) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.384(3) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.400(3) . ?
C21_2 H21_2 0.9300 . ?
C22_2 C23_2 1.381(3) . ?
C22_2 C24_2 1.503(3) . ?
C23_2 H23_2 0.9300 . ?
C4_2 H4_2 0.9300 . ?
O1_3 C1_3 1.210(3) . ?
N1_3 C1_3 1.322(3) . ?
N1_3 C3_3 1.441(4) . ?
N1_3 C2_3 1.459(4) . ?
C2_3 H2A_3 0.9600 . ?
C2_3 H2B_3 0.9600 . ?
C2_3 H2C_3 0.9600 . ?
C3_3 H3A_3 0.9600 . ?
C3_3 H3B_3 0.9600 . ?
C3_3 H3C_3 0.9600 . ?
C1_3 H1_3 0.9300 . ?
O1_4 C1_4 1.233(3) . ?
N1_4 C1_4 1.327(3) . ?
N1_4 C2_4 1.458(4) . ?
N1_4 C3_4 1.468(4) . ?
C2_4 H2A_4 0.9600 . ?
C2_4 H2B_4 0.9600 . ?
C2_4 H2C_4 0.9600 . ?
C3_4 H3A_4 0.9600 . ?
C3_4 H3B_4 0.9600 . ?
C3_4 H3C_4 0.9600 . ?
C1_4 H1_4 0.9300 . ?
C19_1^a C20_1^a 1.391(5) . ?
C19_1^a C18_1^a 1.410(12) . ?
C19_1^a H19_1^a 0.9300 . ?
C20_1^a C21_1^a 1.373(5) . ?
C20_1^a H20_1^a 0.9300 . ?
C21_1^a C22_1^a 1.384(13) . ?
C21_1^a H21_1^a 0.9300 . ?
C22_1^a C23_1^a 1.40(2) . ?
C23_1^a C18_1^a 1.41(3) . ?
C23_1^a H23_1^a 0.9300 . ?
C18_1^b C23_1^b 1.34(6) . ?
C18_1^b C19_1^b 1.36(3) . ?
C19_1^b C20_1^b 1.382(12) . ?
C19_1^b H19A_1^b 0.9300 . ?
C20_1^b C21_1^b 1.374(12) . ?
C20_1^b H20A_1^b 0.9300 . ?
C21_1^b C22_1^b 1.41(3) . ?
C21_1^b H21A_1^b 0.9300 . ?
C22_1^b C23_1^b 1.37(4) . ?
C23_1^b H23A_1^b 0.9300 . ?

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_1 Cu01 O3_1 169.80(5) 2_666 . ?
O2_1 Cu01 O2_2 90.50(6) 2_666 2_666 ?
O3_1 Cu01 O2_2 88.12(7) . 2_666 ?
O2_1 Cu01 O3_2 90.09(6) 2_666 . ?
O3_1 Cu01 O3_2 88.55(6) . . ?
O2_2 Cu01 O3_2 164.39(5) 2_666 . ?
O2_1 Cu01 O1_4 99.33(6) 2_666 . ?
O3_1 Cu01 O1_4 90.87(6) . . ?
O2_2 Cu01 O1_4 98.26(6) 2_666 . ?
O3_2 Cu01 O1_4 97.03(6) . . ?
O2_1 Cu01 Cu02 88.68(5) 2_666 . ?
O3_1 Cu01 Cu02 81.12(5) . . ?
O2_2 Cu01 Cu02 83.82(5) 2_666 . ?
O3_2 Cu01 Cu02 80.60(5) . . ?
O1_4 Cu01 Cu02 171.68(4) . . ?
O1_2 Cu02 O4_2 171.84(6) 2_666 . ?
O1_2 Cu02 O4_1 89.14(7) 2_666 . ?
O4_2 Cu02 O4_1 88.78(7) . . ?
O1_2 Cu02 O1_1 91.17(7) 2_666 2_666 ?
O4_2 Cu02 O1_1 89.00(7) . 2_666 ?
O4_1 Cu02 O1_1 166.31(6) . 2_666 ?
O1_2 Cu02 O1_3 92.87(6) 2_666 . ?
O4_2 Cu02 O1_3 95.27(6) . . ?
O4_1 Cu02 O1_3 100.89(6) . . ?
O1_1 Cu02 O1_3 92.77(6) 2_666 . ?
O1_2 Cu02 Cu01 84.37(5) 2_666 . ?
O4_2 Cu02 Cu01 87.64(5) . . ?
O4_1 Cu02 Cu01 86.82(5) . . ?
O1_1 Cu02 Cu01 79.59(5) 2_666 . ?
O1_3 Cu02 Cu01 171.79(4) . . ?
C1_1 O1_1 Cu02 126.76(13) . 2_666 ?
O2_1 C1_1 O1_1 125.33(19) . . ?
O2_1 C1_1 C2_1 117.66(17) . . ?
O1_1 C1_1 C2_1 117.01(17) . . ?
C1_1 O2_1 Cu01 118.53(13) . 2_666 ?
C7_1 C2_1 C3_1 119.40(19) . . ?
C7_1 C2_1 C1_1 120.74(17) . . ?
C3_1 C2_1 C1_1 119.85(17) . . ?
C24_1 O3_1 Cu01 126.48(13) . . ?
C4_1 C3_1 C2_1 119.58(19) . . ?
C4_1 C3_1 H3_1 120.2 . . ?
C2_1 C3_1 H3_1 120.2 . . ?
C24_1 O4_1 Cu02 118.85(13) . . ?
C4_1 C5_1 C6_1 119.9(2) . . ?
C4_1 C5_1 H5_1 120.1 . . ?
C6_1 C5_1 H5_1 120.1 . . ?
C7_1 C6_1 C5_1 119.15(18) . . ?
C7_1 C6_1 N8_1 117.57(18) . . ?
C5_1 C6_1 N8_1 123.11(19) . . ?
C6_1 C7_1 C2_1 120.87(18) . . ?
C6_1 C7_1 H7_1 119.6 . . ?
C2_1 C7_1 H7_1 119.6 . . ?
C9_1 N8_1 C6_1 119.92(18) . . ?
N8_1 C9_1 C10_1 122.08(19) . . ?
N8_1 C9_1 H9_1 119.0 . . ?
C10_1 C9_1 H9_1 119.0 . . ?
C15_1 C10_1 C11_1 119.01(19) . . ?
C15_1 C10_1 C9_1 119.30(19) . . ?
C11_1 C10_1 C9_1 121.7(2) . . ?
C12_1 C11_1 C10_1 120.4(2) . . ?
C12_1 C11_1 H11_1 119.8 . . ?
C10_1 C11_1 H11_1 119.8 . . ?
C11_1 C12_1 C13_1 119.88(19) . . ?
C11_1 C12_1 C16_1 118.8(2) . . ?
C13_1 C12_1 C16_1 121.33(19) . . ?
C14_1 C13_1 C12_1 119.74(19) . . ?
C14_1 C13_1 H13_1 120.1 . . ?
C12_1 C13_1 H13_1 120.1 . . ?
C13_1 C14_1 C15_1 120.4(2) . . ?
C13_1 C14_1 H14_1 119.8 . . ?
C15_1 C14_1 H14_1 119.8 . . ?
C10_1 C15_1 C14_1 120.6(2) . . ?
C10_1 C15_1 H15_1 119.7 . . ?
C14_1 C15_1 H15_1 119.7 . . ?
N17_1 C16_1 C12_1 122.8(2) . . ?
N17_1 C16_1 H16_1 118.6 . . ?
C12_1 C16_1 H16_1 118.6 . . ?
C16_1 N17_1 C18_1^b 118.9(11) . . ?
C16_1 N17_1 C18_1^a 118.9(5) . . ?
O3_1 C24_1 O4_1 125.2(2) . . ?
O3_1 C24_1 C22_1^a 118.2(5) . . ?
O4_1 C24_1 C22_1^a 116.5(5) . . ?
O3_1 C24_1 C22_1^b 112.3(10) . . ?
O4_1 C24_1 C22_1^b 121.8(10) . . ?
C3_1 C4_1 C5_1 121.0(2) . . ?
C3_1 C4_1 H4_1 119.5 . . ?
C5_1 C4_1 H4_1 119.5 . . ?
C1_2 O1_2 Cu02 123.31(13) . 2_666 ?
O1_2 C1_2 O2_2 125.85(19) . . ?
O1_2 C1_2 C2_2 116.34(17) . . ?
O2_2 C1_2 C2_2 117.81(17) . . ?
C1_2 O2_2 Cu01 121.14(13) . 2_666 ?
C7_2 C2_2 C3_2 120.2(2) . . ?
C7_2 C2_2 C1_2 120.18(18) . . ?
C3_2 C2_2 C1_2 119.62(18) . . ?
C24_2 O3_2 Cu01 125.22(13) . . ?
C4_2 C3_2 C2_2 119.7(2) . . ?
C4_2 C3_2 H3_2 120.1 . . ?
C2_2 C3_2 H3_2 120.1 . . ?
C24_2 O4_2 Cu02 119.41(13) . . ?
C4_2 C5_2 C6_2 120.6(2) . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C7_2 C6_2 C5_2 119.3(2) . . ?
C7_2 C6_2 N8_2 122.87(19) . . ?
C5_2 C6_2 N8_2 117.7(2) . . ?
C2_2 C7_2 C6_2 119.98(19) . . ?
C2_2 C7_2 H7_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C9_2 N8_2 C6_2 119.06(19) . . ?
N8_2 C9_2 C10_2 121.5(2) . . ?
N8_2 C9_2 H9_2 119.2 . . ?
C10_2 C9_2 H9_2 119.2 . . ?
C15_2 C10_2 C11_2 119.3(2) . . ?
C15_2 C10_2 C9_2 121.3(2) . . ?
C11_2 C10_2 C9_2 119.4(2) . . ?
C10_2 C11_2 C12_2 120.5(2) . . ?
C10_2 C11_2 H11_2 119.8 . . ?
C12_2 C11_2 H11_2 119.8 . . ?
C13_2 C12_2 C11_2 119.8(2) . . ?
C13_2 C12_2 C16_2 121.9(2) . . ?
C11_2 C12_2 C16_2 118.3(2) . . ?
C12_2 C13_2 C14_2 119.4(2) . . ?
C12_2 C13_2 H13_2 120.3 . . ?
C14_2 C13_2 H13_2 120.3 . . ?
C15_2 C14_2 C13_2 120.7(2) . . ?
C15_2 C14_2 H14_2 119.6 . . ?
C13_2 C14_2 H14_2 119.6 . . ?
C14_2 C15_2 C10_2 120.3(2) . . ?
C14_2 C15_2 H15_2 119.9 . . ?
C10_2 C15_2 H15_2 119.9 . . ?
N17_2 C16_2 C12_2 123.1(2) . . ?
N17_2 C16_2 H16_2 118.4 . . ?
C12_2 C16_2 H16_2 118.4 . . ?
C16_2 N17_2 C18_2 116.35(19) . . ?
C23_2 C18_2 C19_2 119.3(2) . . ?
C23_2 C18_2 N17_2 122.09(18) . . ?
C19_2 C18_2 N17_2 118.6(2) . . ?
C20_2 C19_2 C18_2 120.0(2) . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C21_2 C20_2 C19_2 120.3(2) . . ?
C21_2 C20_2 H20_2 119.8 . . ?
C19_2 C20_2 H20_2 119.8 . . ?
C20_2 C21_2 C22_2 119.9(2) . . ?
C20_2 C21_2 H21_2 120.0 . . ?
C22_2 C21_2 H21_2 120.0 . . ?
C23_2 C22_2 C21_2 119.7(2) . . ?
C23_2 C22_2 C24_2 119.71(17) . . ?
C21_2 C22_2 C24_2 120.58(19) . . ?
C22_2 C23_2 C18_2 120.64(18) . . ?
C22_2 C23_2 H23_2 119.7 . . ?
C18_2 C23_2 H23_2 119.7 . . ?
O4_2 C24_2 O3_2 125.94(19) . . ?
O4_2 C24_2 C22_2 116.79(17) . . ?
O3_2 C24_2 C22_2 117.27(17) . . ?
C5_2 C4_2 C3_2 120.1(2) . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C1_3 O1_3 Cu02 118.72(15) . . ?
C1_3 N1_3 C3_3 121.0(2) . . ?
C1_3 N1_3 C2_3 122.3(3) . . ?
C3_3 N1_3 C2_3 116.7(2) . . ?
N1_3 C2_3 H2A_3 109.5 . . ?
N1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
N1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_3 C3_3 H3A_3 109.5 . . ?
N1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
N1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
O1_3 C1_3 N1_3 125.0(2) . . ?
O1_3 C1_3 H1_3 117.5 . . ?
N1_3 C1_3 H1_3 117.5 . . ?
C1_4 O1_4 Cu01 118.03(14) . . ?
C1_4 N1_4 C2_4 121.7(2) . . ?
C1_4 N1_4 C3_4 121.0(3) . . ?
C2_4 N1_4 C3_4 117.3(2) . . ?
N1_4 C2_4 H2A_4 109.5 . . ?
N1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
N1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_4 C3_4 H3A_4 109.5 . . ?
N1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
O1_4 C1_4 N1_4 125.4(2) . . ?
O1_4 C1_4 H1_4 117.3 . . ?
N1_4 C1_4 H1_4 117.3 . . ?
C20_1^a C19_1^a C18_1^a 120.4(6) . . ?
C20_1^a C19_1^a H19_1^a 119.8 . . ?
C18_1^a C19_1^a H19_1^a 119.8 . . ?
C21_1^a C20_1^a C19_1^a 120.7(3) . . ?
C21_1^a C20_1^a H20_1^a 119.6 . . ?
C19_1^a C20_1^a H20_1^a 119.6 . . ?
C20_1^a C21_1^a C22_1^a 120.7(5) . . ?
C20_1^a C21_1^a H21_1^a 119.6 . . ?
C22_1^a C21_1^a H21_1^a 119.6 . . ?
C21_1^a C22_1^a C23_1^a 119.0(13) . . ?
C21_1^a C22_1^a C24_1 124.2(8) . . ?
C23_1^a C22_1^a C24_1 116.7(13) . . ?
C22_1^a C23_1^a C18_1^a 121.5(17) . . ?
C22_1^a C23_1^a H23_1^a 119.2 . . ?
C18_1^a C23_1^a H23_1^a 119.2 . . ?
C23_1^a C18_1^a C19_1^a 117.5(11) . . ?
C23_1^a C18_1^a N17_1 124.8(12) . . ?
C19_1^a C18_1^a N17_1 117.7(8) . . ?
C23_1^b C18_1^b C19_1^b 121(3) . . ?
C23_1^b C18_1^b N17_1 123(3) . . ?
C19_1^b C18_1^b N17_1 114.9(19) . . ?
C18_1^b C19_1^b C20_1^b 119.6(13) . . ?
C18_1^b C19_1^b H19A_1^b 120.2 . . ?
C20_1^b C19_1^b H19A_1^b 120.2 . . ?
C21_1^b C20_1^b C19_1^b 121.0(8) . . ?
C21_1^b C20_1^b H20A_1^b 119.5 . . ?
C19_1^b C20_1^b H20A_1^b 119.5 . . ?
C20_1^b C21_1^b C22_1^b 117.2(12) . . ?
C20_1^b C21_1^b H21A_1^b 121.4 . . ?
C22_1^b C21_1^b H21A_1^b 121.4 . . ?
C23_1^b C22_1^b C21_1^b 121(3) . . ?
C23_1^b C22_1^b C24_1 122(3) . . ?
C21_1^b C22_1^b C24_1 117.3(18) . . ?
C18_1^b C23_1^b C22_1^b 120(4) . . ?
C18_1^b C23_1^b H23A_1^b 120.0 . . ?
C22_1^b C23_1^b H23A_1^b 120.0 . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.049




####################################################################### 
# 
# 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_1a_MeOH
_database_code_depnum_ccdc_archive 'CCDC 2044791'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;University of Adelaide
Australia
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_1a_MeOH             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.924 Why?
RESPONSE: due to geometry constraints of the endstation only a single omega sweep was able to be collected at the Australian Synchrotron MX2 beamline. The triclinic crystals were sensitive to solvent loss and a more complete data set could not be collected.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H62 Cu4 N8 O20'
_chemical_formula_weight         1829.63

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.937(3)
_cell_length_b                   14.389(3)
_cell_length_c                   15.592(3)
_cell_angle_alpha                111.23(3)
_cell_angle_beta                 102.10(3)
_cell_angle_gamma                91.91(3)
_cell_volume                     2829.3(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14679
_cell_measurement_theta_min      0.67
_cell_measurement_theta_max      14.12

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             934
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.799
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.3396
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34790
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.924
_reflns_number_total             9841
_reflns_number_gt                7875
_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.1107P)²+1.3802P] 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         9841
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1916
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.002 -0.003 0.024 1196 279 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          '15.5 MeOH molecules'

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
Cu01 Cu 0.33459(3) 0.34113(3) 0.22916(3) 0.04223(15) Uani 1 1 d . . . . .
Cu02 Cu 0.73184(3) 0.77349(3) 0.94991(3) 0.04252(15) Uani 1 1 d . . . . .
O00D O 0.3865(2) 0.4395(2) 0.3762(2) 0.0750(9) Uani 1 1 d . . . . .
C1_1 C 0.5281(2) 0.7683(2) 0.8679(3) 0.0439(8) Uani 1 1 d . . . . .
O1_1 O 0.59705(16) 0.80662(18) 0.94242(17) 0.0481(6) Uani 1 1 d . . . . .
C2_1 C 0.4306(2) 0.8070(2) 0.8738(2) 0.0425(7) Uani 1 1 d . . . . .
O2_1 O 0.53619(16) 0.70358(18) 0.79050(18) 0.0509(6) Uani 1 1 d . . . . .
C3_1 C 0.4234(2) 0.8892(2) 0.9527(2) 0.0453(8) Uani 1 1 d . . . . .
H3_1 H 0.477761 0.916123 1.004002 0.054 Uiso 1 1 calc R U . . .
O3_1 O 0.19427(15) 0.36357(17) 0.21516(17) 0.0454(5) Uani 1 1 d . . . . .
C4_1 C 0.3357(2) 0.9312(2) 0.9553(3) 0.0523(9) Uani 1 1 d . . . . .
H4_1 H 0.331465 0.986717 1.008000 0.063 Uiso 1 1 calc R U . . .
O4_1 O 0.13852(16) 0.26881(18) 0.06066(18) 0.0506(6) Uani 1 1 d . . . . .
C5_1 C 0.2546(3) 0.8911(3) 0.8799(3) 0.0537(9) Uani 1 1 d . . . . .
H5_1 H 0.196073 0.920225 0.881819 0.064 Uiso 1 1 calc R U . . .
C6_1 C 0.2596(2) 0.8077(3) 0.8014(3) 0.0478(8) Uani 1 1 d . . . . .
C7_1 C 0.3482(2) 0.7668(3) 0.7978(3) 0.0469(8) Uani 1 1 d . . . . .
H7_1 H 0.352709 0.712333 0.744336 0.056 Uiso 1 1 calc R U . . .
N8_1 N 0.1803(2) 0.7633(2) 0.7199(2) 0.0539(8) Uani 1 1 d . . . . .
C9_1 C 0.0928(2) 0.7682(3) 0.7303(3) 0.0517(9) Uani 1 1 d . . . . .
H9_1 H 0.082166 0.800327 0.790494 0.062 Uiso 1 1 calc R U . . .
C10_1 C 0.0073(2) 0.7238(3) 0.6487(3) 0.0490(8) Uani 1 1 d . . . . .
C11_1 C 0.0196(3) 0.6628(3) 0.5609(3) 0.0566(10) Uani 1 1 d . . . . .
H11_1 H 0.083096 0.651556 0.552925 0.068 Uiso 1 1 calc R U . . .
C12_1 C -0.0615(2) 0.6177(3) 0.4836(3) 0.0530(9) Uani 1 1 d . . . . .
C13_1 C -0.1568(3) 0.6331(3) 0.4978(3) 0.0577(10) Uani 1 1 d . . . . .
H13_1 H -0.211727 0.603233 0.447773 0.069 Uiso 1 1 calc R U . . .
C14_1 C -0.1692(3) 0.6922(3) 0.5854(3) 0.0637(11) Uani 1 1 d . . . . .
H14_1 H -0.232532 0.701960 0.594330 0.076 Uiso 1 1 calc R U . . .
C15_1 C -0.0875(2) 0.7377(3) 0.6611(3) 0.0545(9) Uani 1 1 d . . . . .
H15_1 H -0.096642 0.777556 0.720111 0.065 Uiso 1 1 calc R U . . .
C16_1 C -0.0438(3) 0.5533(3) 0.3946(3) 0.0596(10) Uani 1 1 d . . . . .
H16_1 H 0.021230 0.542394 0.392775 0.072 Uiso 1 1 calc R U . . .
N17_1 N -0.1097(2) 0.5101(2) 0.3185(2) 0.0511(7) Uani 1 1 d . . . . .
C18_1 C -0.0856(2) 0.4437(2) 0.2356(3) 0.0448(8) Uani 1 1 d . . . . .
C19_1 C -0.1648(3) 0.3978(3) 0.1576(3) 0.0563(10) Uani 1 1 d . . . . .
H19_1 H -0.228294 0.413697 0.161245 0.068 Uiso 1 1 calc R U . . .
C20_1 C -0.1489(3) 0.3285(3) 0.0748(3) 0.0658(11) Uani 1 1 d . . . . .
H20_1 H -0.202362 0.296177 0.023837 0.079 Uiso 1 1 calc R U . . .
C21_1 C -0.0555(3) 0.3068(3) 0.0670(3) 0.0580(10) Uani 1 1 d . . . . .
H21_1 H -0.045211 0.261588 0.010381 0.070 Uiso 1 1 calc R U . . .
C22_1 C 0.0245(2) 0.3534(2) 0.1450(2) 0.0445(8) Uani 1 1 d . . . . .
C23_1 C 0.0092(2) 0.4211(2) 0.2275(2) 0.0438(8) Uani 1 1 d . . . . .
H23_1 H 0.062738 0.452496 0.278715 0.053 Uiso 1 1 calc R U . . .
C24_1 C 0.1271(2) 0.3268(2) 0.1404(2) 0.0428(8) Uani 1 1 d . . . . .
C1_2 C 0.7305(2) 0.8617(2) 0.8089(2) 0.0449(8) Uani 1 1 d . . . . .
O1_2 O 0.75866(18) 0.87555(18) 0.89623(18) 0.0522(6) Uani 1 1 d . . . . .
C2_2 C 0.7425(3) 0.9482(3) 0.7805(3) 0.0488(8) Uani 1 1 d . . . . .
O2_2 O 0.69305(17) 0.77840(17) 0.74429(17) 0.0488(6) Uani 1 1 d . . . . .
C3_2 C 0.7828(3) 1.0436(3) 0.8475(3) 0.0615(10) Uani 1 1 d . . . . .
H3_2 H 0.805374 1.053121 0.910954 0.074 Uiso 1 1 calc R U . . .
O3_2 O 0.35877(18) 0.44597(18) 0.1846(2) 0.0541(6) Uani 1 1 d . . . . .
C4_2 C 0.7890(4) 1.1237(3) 0.8192(3) 0.0744(13) Uani 1 1 d . . . . .
H4_2 H 0.816496 1.186961 0.863775 0.089 Uiso 1 1 calc R U . . .
O4_2 O 0.30699(18) 0.34960(18) 0.02965(19) 0.0533(6) Uani 1 1 d . . . . .
C5_2 C 0.7551(4) 1.1110(3) 0.7259(3) 0.0714(12) Uani 1 1 d . . . . .
H5_2 H 0.760610 1.165550 0.707907 0.086 Uiso 1 1 calc R U . . .
C6_2 C 0.7125(3) 1.0170(3) 0.6579(3) 0.0561(9) Uani 1 1 d . . . . .
C7_2 C 0.7090(3) 0.9358(3) 0.6861(3) 0.0491(8) Uani 1 1 d . . . . .
H7_2 H 0.683790 0.872221 0.640960 0.059 Uiso 1 1 calc R U . . .
N8_2 N 0.6731(2) 0.9984(2) 0.5608(2) 0.0562(8) Uani 1 1 d . . . . .
C9_2 C 0.6353(3) 1.0693(3) 0.5402(3) 0.0631(10) Uani 1 1 d . . . . .
H9_2 H 0.635423 1.130099 0.589317 0.076 Uiso 1 1 calc R U . . .
C10_2 C 0.5916(3) 1.0598(3) 0.4431(3) 0.0596(10) Uani 1 1 d . . . . .
C11_2 C 0.5621(3) 0.9664(3) 0.3699(3) 0.0559(9) Uani 1 1 d . . . . .
H11_2 H 0.571549 0.908094 0.381889 0.067 Uiso 1 1 calc R U . . .
C12_2 C 0.5188(3) 0.9601(3) 0.2793(3) 0.0544(9) Uani 1 1 d . . . . .
C13_2 C 0.5075(3) 1.0481(3) 0.2616(3) 0.0573(9) Uani 1 1 d . . . . .
H13_2 H 0.479971 1.043885 0.200403 0.069 Uiso 1 1 calc R U . . .
C14_2 C 0.5366(3) 1.1413(3) 0.3338(3) 0.0671(11) Uani 1 1 d . . . . .
H14_2 H 0.528814 1.199555 0.321586 0.081 Uiso 1 1 calc R U . . .
C15_2 C 0.5775(3) 1.1466(3) 0.4243(3) 0.0646(11) Uani 1 1 d . . . . .
H15_2 H 0.595799 1.209110 0.473516 0.078 Uiso 1 1 calc R U . . .
C16_2 C 0.4795(3) 0.8638(3) 0.2017(3) 0.0552(9) Uani 1 1 d . . . . .
H16_2 H 0.444394 0.863859 0.144004 0.066 Uiso 1 1 calc R U . . .
N17_2 N 0.4915(2) 0.7795(2) 0.2102(2) 0.0533(8) Uani 1 1 d . . . . .
C18_2 C 0.4519(2) 0.6894(3) 0.1302(3) 0.0521(9) Uani 1 1 d . . . . .
C19_2 C 0.4486(2) 0.6777(3) 0.0375(3) 0.0510(8) Uani 1 1 d . . . . .
H19_2 H 0.472893 0.730931 0.024615 0.061 Uiso 1 1 calc R U . . .
C20_2 C 0.4095(2) 0.5876(3) -0.0360(3) 0.0539(9) Uani 1 1 d . . . . .
H20_2 H 0.407746 0.580294 -0.098089 0.065 Uiso 1 1 calc R U . . .
C21_2 C 0.3727(2) 0.5073(3) -0.0170(3) 0.0513(9) Uani 1 1 d . . . . .
H21_2 H 0.344943 0.447125 -0.066614 0.062 Uiso 1 1 calc R U . . .
C22_2 C 0.3775(2) 0.5175(2) 0.0747(3) 0.0466(8) Uani 1 1 d . . . . .
C23_2 C 0.4176(2) 0.6087(3) 0.1487(3) 0.0507(8) Uani 1 1 d . . . . .
H23_2 H 0.421351 0.615331 0.210945 0.061 Uiso 1 1 calc R U . . .
C24_2 C 0.3448(2) 0.4322(3) 0.0981(3) 0.0502(9) Uani 1 1 d . . . . .
O1_3 O 0.78336(19) 0.8630(2) 1.09843(18) 0.0595(7) Uani 1 1 d . . . . .
C2_3 C 0.7179(3) 0.8746(4) 1.1598(3) 0.0779(13) Uani 1 1 d . . . . .
H2A_3 H 0.681451 0.810772 1.145160 0.117 Uiso 1 1 calc R U . . .
H2B_3 H 0.672739 0.921171 1.151111 0.117 Uiso 1 1 calc R U . . .
H2C_3 H 0.755404 0.899632 1.224395 0.117 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O3_2 1.922(3) . ?
Cu01 O2_2 1.953(2) 2_666 ?
Cu01 O3_1 1.972(2) . ?
Cu01 O2_1 1.979(2) 2_666 ?
Cu01 O00D 2.161(3) . ?
Cu01 Cu02 2.6176(12) 2_666 ?
Cu02 O1_1 1.944(2) . ?
Cu02 O4_1 1.946(2) 2_666 ?
Cu02 O4_2 1.987(3) 2_666 ?
Cu02 O1_2 1.995(3) . ?
Cu02 O1_3 2.149(3) . ?
C1_1 O2_1 1.259(4) . ?
C1_1 O1_1 1.269(4) . ?
C1_1 C2_1 1.495(4) . ?
C2_1 C3_1 1.388(5) . ?
C2_1 C7_1 1.395(5) . ?
C3_1 C4_1 1.383(5) . ?
O3_1 C24_1 1.256(4) . ?
C4_1 C5_1 1.378(5) . ?
O4_1 C24_1 1.268(4) . ?
C5_1 C6_1 1.386(5) . ?
C6_1 C7_1 1.389(5) . ?
C6_1 N8_1 1.421(4) . ?
N8_1 C9_1 1.264(5) . ?
C9_1 C10_1 1.474(5) . ?
C10_1 C11_1 1.383(5) . ?
C10_1 C15_1 1.384(5) . ?
C11_1 C12_1 1.401(5) . ?
C12_1 C13_1 1.404(5) . ?
C12_1 C16_1 1.440(5) . ?
C13_1 C14_1 1.372(5) . ?
C14_1 C15_1 1.395(5) . ?
C16_1 N17_1 1.268(5) . ?
N17_1 C18_1 1.416(5) . ?
C18_1 C23_1 1.391(5) . ?
C18_1 C19_1 1.393(5) . ?
C19_1 C20_1 1.383(6) . ?
C20_1 C21_1 1.369(5) . ?
C21_1 C22_1 1.401(5) . ?
C22_1 C23_1 1.368(5) . ?
C22_1 C24_1 1.501(4) . ?
C1_2 O2_2 1.259(4) . ?
C1_2 O1_2 1.274(4) . ?
C1_2 C2_2 1.479(5) . ?
C2_2 C7_2 1.390(5) . ?
C2_2 C3_2 1.399(5) . ?
C3_2 C4_2 1.382(6) . ?
O3_2 C24_2 1.260(5) . ?
C4_2 C5_2 1.372(6) . ?
O4_2 C24_2 1.278(4) . ?
C5_2 C6_2 1.397(5) . ?
C6_2 C7_2 1.392(5) . ?
C6_2 N8_2 1.419(5) . ?
N8_2 C9_2 1.275(5) . ?
C9_2 C10_2 1.462(6) . ?
C10_2 C11_2 1.391(5) . ?
C10_2 C15_2 1.394(6) . ?
C11_2 C12_2 1.384(6) . ?
C12_2 C13_2 1.398(5) . ?
C12_2 C16_2 1.463(5) . ?
C13_2 C14_2 1.382(6) . ?
C14_2 C15_2 1.379(6) . ?
C16_2 N17_2 1.279(5) . ?
N17_2 C18_2 1.426(5) . ?
C18_2 C19_2 1.384(5) . ?
C18_2 C23_2 1.387(5) . ?
C19_2 C20_2 1.380(5) . ?
C20_2 C21_2 1.399(5) . ?
C21_2 C22_2 1.371(5) . ?
C22_2 C23_2 1.396(5) . ?
C22_2 C24_2 1.486(5) . ?
O1_3 C2_3 1.427(5) . ?

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
O3_2 Cu01 O2_2 171.87(10) . 2_666 ?
O3_2 Cu01 O3_1 89.91(11) . . ?
O2_2 Cu01 O3_1 90.49(11) 2_666 . ?
O3_2 Cu01 O2_1 89.16(12) . 2_666 ?
O2_2 Cu01 O2_1 88.44(11) 2_666 2_666 ?
O3_1 Cu01 O2_1 165.67(10) . 2_666 ?
O3_2 Cu01 O00D 93.00(12) . . ?
O2_2 Cu01 O00D 94.99(12) 2_666 . ?
O3_1 Cu01 O00D 97.53(12) . . ?
O2_1 Cu01 O00D 96.80(11) 2_666 . ?
O3_2 Cu01 Cu02 85.69(8) . 2_666 ?
O2_2 Cu01 Cu02 86.35(8) 2_666 2_666 ?
O3_1 Cu01 Cu02 81.09(8) . 2_666 ?
O2_1 Cu01 Cu02 84.58(8) 2_666 2_666 ?
O00D Cu01 Cu02 178.09(9) . 2_666 ?
O1_1 Cu02 O4_1 172.44(10) . 2_666 ?
O1_1 Cu02 O4_2 89.78(11) . 2_666 ?
O4_1 Cu02 O4_2 90.47(11) 2_666 2_666 ?
O1_1 Cu02 O1_2 89.00(11) . . ?
O4_1 Cu02 O1_2 88.94(11) 2_666 . ?
O4_2 Cu02 O1_2 166.03(10) 2_666 . ?
O1_1 Cu02 O1_3 94.84(11) . . ?
O4_1 Cu02 O1_3 92.68(11) 2_666 . ?
O4_2 Cu02 O1_3 94.21(11) 2_666 . ?
O1_2 Cu02 O1_3 99.76(11) . . ?
O1_1 Cu02 Cu01 84.58(8) . 2_666 ?
O4_1 Cu02 Cu01 87.94(8) 2_666 2_666 ?
O4_2 Cu02 Cu01 83.47(8) 2_666 2_666 ?
O1_2 Cu02 Cu01 82.56(7) . 2_666 ?
O1_3 Cu02 Cu01 177.60(8) . 2_666 ?
O2_1 C1_1 O1_1 125.7(3) . . ?
O2_1 C1_1 C2_1 118.5(3) . . ?
O1_1 C1_1 C2_1 115.8(3) . . ?
C1_1 O1_1 Cu02 123.3(2) . . ?
C3_1 C2_1 C7_1 119.3(3) . . ?
C3_1 C2_1 C1_1 119.7(3) . . ?
C7_1 C2_1 C1_1 120.8(3) . . ?
C1_1 O2_1 Cu01 121.6(2) . 2_666 ?
C4_1 C3_1 C2_1 120.2(3) . . ?
C24_1 O3_1 Cu01 126.2(2) . . ?
C5_1 C4_1 C3_1 120.2(3) . . ?
C24_1 O4_1 Cu02 119.3(2) . 2_666 ?
C4_1 C5_1 C6_1 120.5(3) . . ?
C5_1 C6_1 C7_1 119.4(3) . . ?
C5_1 C6_1 N8_1 124.0(3) . . ?
C7_1 C6_1 N8_1 116.5(3) . . ?
C6_1 C7_1 C2_1 120.4(3) . . ?
C9_1 N8_1 C6_1 118.5(3) . . ?
N8_1 C9_1 C10_1 121.2(4) . . ?
C11_1 C10_1 C15_1 119.2(3) . . ?
C11_1 C10_1 C9_1 121.0(3) . . ?
C15_1 C10_1 C9_1 119.7(3) . . ?
C10_1 C11_1 C12_1 121.4(3) . . ?
C11_1 C12_1 C13_1 118.4(4) . . ?
C11_1 C12_1 C16_1 118.7(3) . . ?
C13_1 C12_1 C16_1 122.8(3) . . ?
C14_1 C13_1 C12_1 120.2(3) . . ?
C13_1 C14_1 C15_1 120.5(3) . . ?
C10_1 C15_1 C14_1 120.3(4) . . ?
N17_1 C16_1 C12_1 125.4(3) . . ?
C16_1 N17_1 C18_1 121.2(3) . . ?
C23_1 C18_1 C19_1 118.9(3) . . ?
C23_1 C18_1 N17_1 125.2(3) . . ?
C19_1 C18_1 N17_1 115.9(3) . . ?
C20_1 C19_1 C18_1 120.0(3) . . ?
C21_1 C20_1 C19_1 120.9(3) . . ?
C20_1 C21_1 C22_1 119.3(4) . . ?
C23_1 C22_1 C21_1 120.1(3) . . ?
C23_1 C22_1 C24_1 119.3(3) . . ?
C21_1 C22_1 C24_1 120.6(3) . . ?
C22_1 C23_1 C18_1 120.8(3) . . ?
O3_1 C24_1 O4_1 125.4(3) . . ?
O3_1 C24_1 C22_1 117.8(3) . . ?
O4_1 C24_1 C22_1 116.8(3) . . ?
O2_2 C1_2 O1_2 124.1(3) . . ?
O2_2 C1_2 C2_2 117.4(3) . . ?
O1_2 C1_2 C2_2 118.5(3) . . ?
C1_2 O1_2 Cu02 124.1(2) . . ?
C7_2 C2_2 C3_2 119.1(4) . . ?
C7_2 C2_2 C1_2 119.6(3) . . ?
C3_2 C2_2 C1_2 121.3(3) . . ?
C1_2 O2_2 Cu01 122.3(2) . 2_666 ?
C4_2 C3_2 C2_2 119.8(4) . . ?
C24_2 O3_2 Cu01 123.5(2) . . ?
C5_2 C4_2 C3_2 120.8(4) . . ?
C24_2 O4_2 Cu02 122.5(3) . 2_666 ?
C4_2 C5_2 C6_2 120.6(4) . . ?
C7_2 C6_2 C5_2 118.5(4) . . ?
C7_2 C6_2 N8_2 117.4(3) . . ?
C5_2 C6_2 N8_2 124.1(4) . . ?
C2_2 C7_2 C6_2 121.2(3) . . ?
C9_2 N8_2 C6_2 117.7(4) . . ?
N8_2 C9_2 C10_2 123.2(4) . . ?
C11_2 C10_2 C15_2 119.5(4) . . ?
C11_2 C10_2 C9_2 121.5(4) . . ?
C15_2 C10_2 C9_2 119.0(4) . . ?
C12_2 C11_2 C10_2 120.0(4) . . ?
C11_2 C12_2 C13_2 119.5(4) . . ?
C11_2 C12_2 C16_2 122.0(4) . . ?
C13_2 C12_2 C16_2 118.4(4) . . ?
C14_2 C13_2 C12_2 120.9(4) . . ?
C15_2 C14_2 C13_2 119.1(4) . . ?
C14_2 C15_2 C10_2 121.0(4) . . ?
N17_2 C16_2 C12_2 122.5(4) . . ?
C16_2 N17_2 C18_2 118.6(3) . . ?
C19_2 C18_2 C23_2 119.1(3) . . ?
C19_2 C18_2 N17_2 124.2(3) . . ?
C23_2 C18_2 N17_2 116.7(4) . . ?
C20_2 C19_2 C18_2 120.6(4) . . ?
C19_2 C20_2 C21_2 120.0(4) . . ?
C22_2 C21_2 C20_2 119.9(3) . . ?
C21_2 C22_2 C23_2 119.8(3) . . ?
C21_2 C22_2 C24_2 121.5(3) . . ?
C23_2 C22_2 C24_2 118.6(3) . . ?
C18_2 C23_2 C22_2 120.6(4) . . ?
O3_2 C24_2 O4_2 124.7(3) . . ?
O3_2 C24_2 C22_2 117.3(3) . . ?
O4_2 C24_2 C22_2 117.9(4) . . ?
C2_3 O1_3 Cu02 119.8(2) . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2044789'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;University of Adelaide
Australia
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_1a                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.926 Why?
RESPONSE: due to geometry constraints of the endstation only a single omega sweep was able to be collected at the Australian Synchrotron MX2 beamline. The triclinic crystals were sensitive to solvent loss and a more complete data set could not be collected.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H92 Cu4 N12 O20'
_chemical_formula_weight         2084.05

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.027(3)
_cell_length_b                   14.475(3)
_cell_length_c                   15.468(3)
_cell_angle_alpha                111.87(3)
_cell_angle_beta                 101.96(3)
_cell_angle_gamma                92.36(3)
_cell_volume                     2826.9(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10833
_cell_measurement_theta_min      0.73
_cell_measurement_theta_max      13.93

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.809
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36989
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.461
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.926
_reflns_number_total             10440
_reflns_number_gt                8992
_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.0808P)²+1.3599P] 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         10440
_refine_ls_number_parameters     692
_refine_ls_number_restraints     636
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 58 16 ' '
2 0.000 -0.006 0.494 591 169 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          '3.5 DMA molecules'

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
O1_1 O 0.29683(14) 0.34382(14) 0.03323(14) 0.0578(5) Uani 1 1 d . U . . .
C1_1 C 0.34080(17) 0.42366(19) 0.1030(2) 0.0499(6) Uani 1 1 d . U . . .
O2_1 O 0.36031(13) 0.43764(14) 0.19025(14) 0.0551(4) Uani 1 1 d . U . . .
C2_1 C 0.37268(18) 0.5102(2) 0.0791(2) 0.0548(6) Uani 1 1 d . U . . .
O3_1 O 0.70465(13) 0.78624(13) 0.74533(13) 0.0501(4) Uani 1 1 d . U . . .
C3_1 C 0.36766(19) 0.4970(2) -0.0156(2) 0.0587(7) Uani 1 1 d . U . . .
H3_1 H 0.341060 0.435813 -0.065585 0.070 Uiso 1 1 calc R U . . .
O4_1 O 0.76481(13) 0.88649(13) 0.90010(13) 0.0508(4) Uani 1 1 d . U . . .
C5_1 C 0.4397(2) 0.6691(2) 0.0395(2) 0.0611(7) Uani 1 1 d . U . . .
H5_1 H 0.462544 0.722250 0.026059 0.073 Uiso 1 1 calc R U . . .
C6_1 C 0.4429(2) 0.6832(2) 0.1347(2) 0.0583(7) Uani 1 1 d . U . . .
C7_1 C 0.41125(19) 0.6023(2) 0.1537(2) 0.0572(6) Uani 1 1 d . U . . .
H7_1 H 0.415824 0.609697 0.216858 0.069 Uiso 1 1 calc R U . . .
N8_1 N 0.48180(17) 0.77526(19) 0.21467(18) 0.0606(6) Uani 1 1 d . U . . .
C9_1 C 0.4630(2) 0.8571(2) 0.2063(2) 0.0622(7) Uani 1 1 d . U . . .
H9_1 H 0.421398 0.854558 0.149999 0.075 Uiso 1 1 calc R U . . .
C10_1 C 0.5042(2) 0.9546(2) 0.2821(2) 0.0604(7) Uani 1 1 d . U . . .
C11_1 C 0.5554(2) 0.9647(2) 0.3726(2) 0.0595(7) Uani 1 1 d . U . . .
H11_1 H 0.564107 0.907737 0.386177 0.071 Uiso 1 1 calc R U . . .
C12_1 C 0.5934(2) 1.0580(2) 0.4429(2) 0.0635(7) Uani 1 1 d . U . . .
C13_1 C 0.5796(2) 1.1428(3) 0.4213(3) 0.0715(8) Uani 1 1 d . U . . .
H13_1 H 0.604516 1.206136 0.468463 0.086 Uiso 1 1 calc R U . . .
C14_1 C 0.5302(2) 1.1342(3) 0.3322(2) 0.0724(8) Uani 1 1 d . U . . .
H14_1 H 0.522069 1.191241 0.318724 0.087 Uiso 1 1 calc R U . . .
C15_1 C 0.4929(2) 1.0416(2) 0.2634(2) 0.0638(7) Uani 1 1 d . U . . .
H15_1 H 0.459311 1.035984 0.202772 0.077 Uiso 1 1 calc R U . . .
C16_1 C 0.6454(2) 1.0713(2) 0.5401(2) 0.0675(8) Uani 1 1 d . U . . .
H16_1 H 0.651963 1.134017 0.589489 0.081 Uiso 1 1 calc R U . . .
N17_1 N 0.68167(19) 1.00070(19) 0.55931(18) 0.0628(6) Uani 1 1 d . U . . .
C18_1 C 0.7273(2) 1.0205(2) 0.6563(2) 0.0627(7) Uani 1 1 d . U . . .
C19_1 C 0.7763(3) 1.1136(3) 0.7227(2) 0.0783(10) Uani 1 1 d . U . . .
H19_1 H 0.783697 1.166669 0.703507 0.094 Uiso 1 1 calc R U . . .
C20_1 C 0.8137(3) 1.1271(3) 0.8169(3) 0.0800(10) Uani 1 1 d . U . . .
H20_1 H 0.846833 1.189235 0.860625 0.096 Uiso 1 1 calc R U . . .
C21_1 C 0.8025(2) 1.0486(2) 0.8477(2) 0.0634(7) Uani 1 1 d . U . . .
H21_1 H 0.825701 1.059024 0.911899 0.076 Uiso 1 1 calc R U . . .
C22_1 C 0.75667(19) 0.95549(19) 0.78154(19) 0.0508(6) Uani 1 1 d . U . . .
C23_1 C 0.71994(19) 0.9414(2) 0.6863(2) 0.0533(6) Uani 1 1 d . U . . .
H23_1 H 0.690009 0.878228 0.641851 0.064 Uiso 1 1 calc R U . . .
C24_1 C 0.74117(17) 0.86921(19) 0.81146(18) 0.0476(6) Uani 1 1 d . U . . .
C4_1 C 0.4035(2) 0.5778(2) -0.0342(2) 0.0613(7) Uani 1 1 d . U . . .
H4_1 H 0.402673 0.569590 -0.096939 0.074 Uiso 1 1 calc R U . . .
O1_2 O 0.39216(12) 0.18807(13) 0.05283(13) 0.0492(4) Uani 1 1 d . U . . .
Cu1_2 Cu 0.67042(2) 0.66697(2) 0.76743(2) 0.04382(10) Uani 1 1 d . U . . .
C1_2 C 0.46173(17) 0.22188(17) 0.12728(18) 0.0445(5) Uani 1 1 d . U . . .
O2_2 O 0.45560(12) 0.28256(13) 0.20938(12) 0.0500(4) Uani 1 1 d . U . . .
C2_2 C 0.55848(16) 0.18516(17) 0.11695(17) 0.0427(5) Uani 1 1 d . U . . .
Cu2_2 Cu 0.74209(2) 0.78216(2) 0.95158(2) 0.04443(10) Uani 1 1 d . U . . .
O3_2 O 0.80795(12) 0.63782(13) 0.77978(13) 0.0488(4) Uani 1 1 d . U . . .
C3_2 C 0.56527(17) 0.10955(17) 0.03145(18) 0.0451(5) Uani 1 1 d . U . . .
H3_2 H 0.510607 0.084935 -0.020219 0.054 Uiso 1 1 calc R U . . .
O4_2 O 0.86885(12) 0.74050(13) 0.93448(13) 0.0520(4) Uani 1 1 d . U . . .
C5_2 C 0.73501(18) 0.10802(19) 0.09794(19) 0.0503(6) Uani 1 1 d . U . . .
H5_2 H 0.793851 0.082067 0.091249 0.060 Uiso 1 1 calc R U . . .
C6_2 C 0.73003(18) 0.18479(19) 0.18421(18) 0.0474(5) Uani 1 1 d . U . . .
C7_2 C 0.64156(17) 0.22161(19) 0.19288(18) 0.0464(5) Uani 1 1 d . U . . .
H7_2 H 0.637519 0.271624 0.250483 0.056 Uiso 1 1 calc R U . . .
N8_2 N 0.81004(15) 0.22691(16) 0.26645(15) 0.0512(5) Uani 1 1 d . U . . .
C9_2 C 0.89672(18) 0.2182(2) 0.25695(19) 0.0508(6) Uani 1 1 d . U . . .
H9_2 H 0.907220 0.183539 0.196362 0.061 Uiso 1 1 calc R U . . .
C10_2 C 0.98150(18) 0.26196(19) 0.33981(18) 0.0491(6) Uani 1 1 d . U . . .
C11_2 C 0.96951(18) 0.3229(2) 0.4298(2) 0.0557(6) Uani 1 1 d . U . . .
H11_2 H 0.906670 0.333771 0.438507 0.067 Uiso 1 1 calc R U . . .
C12_2 C 1.05057(18) 0.3678(2) 0.50669(19) 0.0503(6) Uani 1 1 d . U . . .
C13_2 C 1.14410(18) 0.3498(2) 0.4936(2) 0.0543(6) Uani 1 1 d . U . . .
H13_2 H 1.198577 0.378886 0.544993 0.065 Uiso 1 1 calc R U . . .
C14_2 C 1.1565(2) 0.2894(2) 0.4054(2) 0.0624(7) Uani 1 1 d . U . . .
H14_2 H 1.219335 0.277929 0.396906 0.075 Uiso 1 1 calc R U . . .
C15_2 C 1.07508(19) 0.2452(2) 0.3283(2) 0.0555(6) Uani 1 1 d . U . . .
H15_2 H 1.083865 0.204023 0.268700 0.067 Uiso 1 1 calc R U . . .
C16_2 C 1.03572(19) 0.4343(2) 0.5994(2) 0.0605(7) Uani 1 1 d . U . . .
H16_2 H 0.971505 0.441399 0.605265 0.073 Uiso 1 1 calc R U . . .
N17_2 N 1.10349(15) 0.48179(16) 0.67058(16) 0.0517(5) Uani 1 1 d . U . . .
C18_2 C 1.08284(17) 0.55059(19) 0.75581(18) 0.0471(5) Uani 1 1 d . U . . .
C19_2 C 1.16288(18) 0.5962(2) 0.83424(19) 0.0507(6) Uani 1 1 d . U . . .
H19_2 H 1.225232 0.578690 0.829648 0.061 Uiso 1 1 calc R U . . .
C20_2 C 1.15006(18) 0.6674(2) 0.9188(2) 0.0552(6) Uani 1 1 d . U . . .
H20_2 H 1.203813 0.697633 0.970744 0.066 Uiso 1 1 calc R U . . .
C21_2 C 1.05783(18) 0.69376(19) 0.92643(19) 0.0504(6) Uani 1 1 d . U . . .
H21_2 H 1.049323 0.741620 0.983333 0.060 Uiso 1 1 calc R U . . .
C22_2 C 0.97717(17) 0.64814(17) 0.84816(18) 0.0451(5) Uani 1 1 d . U . . .
C23_2 C 0.99002(17) 0.57719(18) 0.76401(19) 0.0482(6) Uani 1 1 d . U . . .
H23_2 H 0.936149 0.546824 0.712241 0.058 Uiso 1 1 calc R U . . .
C24_2 C 0.87696(17) 0.67717(17) 0.85467(18) 0.0448(5) Uani 1 1 d . U . . .
C4_2 C 0.65272(18) 0.07104(19) 0.02309(19) 0.0505(6) Uani 1 1 d . U . . .
H4_2 H 0.656121 0.019473 -0.033808 0.061 Uiso 1 1 calc R U . . .
O1_4 O 0.81425(16) 0.87453(15) 1.09655(14) 0.0636(5) Uani 1 1 d D U . . .
N1_4 N 0.8648(2) 0.9717(2) 1.2527(2) 0.0824(8) Uani 1 1 d D U . . .
C2_4 C 0.7958(2) 0.9179(3) 1.1729(2) 0.0686(8) Uani 1 1 d D U . . .
C3_4 C 0.6913(3) 0.9139(4) 1.1795(3) 0.0959(12) Uani 1 1 d D U . . .
H3A_4 H 0.649822 0.872592 1.117877 0.144 Uiso 1 1 calc R U . . .
H3B_4 H 0.673062 0.980554 1.199381 0.144 Uiso 1 1 calc R U . . .
H3C_4 H 0.683648 0.886119 1.225518 0.144 Uiso 1 1 calc R U . . .
C4_4 C 0.9672(3) 0.9701(3) 1.2501(3) 0.1036(14) Uani 1 1 d D U . . .
H4A_4 H 0.973107 0.915934 1.193040 0.155 Uiso 1 1 calc R U . . .
H4B_4 H 1.003512 0.960826 1.305502 0.155 Uiso 1 1 calc R U . . .
H4C_4 H 0.993014 1.032602 1.250140 0.155 Uiso 1 1 calc R U . . .
C5_4 C 0.8423(5) 1.0293(4) 1.3467(3) 0.1257(19) Uani 1 1 d D U . . .
H5A_4 H 0.789458 1.067296 1.337349 0.188 Uiso 1 1 calc R U . . .
H5B_4 H 0.899534 1.074112 1.389597 0.188 Uiso 1 1 calc R U . . .
H5C_4 H 0.823342 0.983529 1.373723 0.188 Uiso 1 1 calc R U . . .
C2_3^a C 0.6103(5) 0.5721(6) 0.5379(5) 0.0559(19) Uani 0.575(6) 1 d D U P A 1
N1_3^a N 0.6393(5) 0.5116(5) 0.4611(5) 0.0584(15) Uani 0.575(6) 1 d D U P A 1
O1_3^a O 0.6330(5) 0.5615(4) 0.6153(4) 0.0536(12) Uani 0.575(6) 1 d D U P A 1
C3_3^a C 0.5511(4) 0.6513(4) 0.5276(4) 0.0648(15) Uani 0.575(6) 1 d D U P A 1
H3A_3^a H 0.541002 0.648010 0.463132 0.097 Uiso 0.575(6) 1 calc R U P A 1
H3B_3^a H 0.488679 0.641416 0.541295 0.097 Uiso 0.575(6) 1 calc R U P A 1
H3C_3^a H 0.585231 0.715967 0.571643 0.097 Uiso 0.575(6) 1 calc R U P A 1
C4_3^a C 0.7018(4) 0.4341(4) 0.4675(5) 0.0727(17) Uani 0.575(6) 1 d D U P A 1
H4A_3^a H 0.715155 0.398230 0.406092 0.109 Uiso 0.575(6) 1 calc R U P A 1
H4B_3^a H 0.762595 0.465355 0.514188 0.109 Uiso 0.575(6) 1 calc R U P A 1
H4C_3^a H 0.668593 0.388190 0.486485 0.109 Uiso 0.575(6) 1 calc R U P A 1
C5_3^a C 0.6057(5) 0.5105(6) 0.3650(5) 0.0676(19) Uani 0.575(6) 1 d D U P A 1
H5A_3^a H 0.635814 0.461559 0.321521 0.101 Uiso 0.575(6) 1 calc R U P A 1
H5B_3^a H 0.535510 0.493648 0.344347 0.101 Uiso 0.575(6) 1 calc R U P A 1
H5C_3^a H 0.623490 0.575675 0.365903 0.101 Uiso 0.575(6) 1 calc R U P A 1
C2_3^b C 0.6357(8) 0.5416(8) 0.5474(9) 0.083(4) Uani 0.425(6) 1 d D U P A 2
N1_3^b N 0.6082(6) 0.5467(8) 0.4610(7) 0.082(3) Uani 0.425(6) 1 d D U P A 2
O1_3^b O 0.6126(6) 0.5992(6) 0.6179(6) 0.0590(19) Uani 0.425(6) 1 d D U P A 2
C3_3^b C 0.7012(8) 0.4633(6) 0.5587(10) 0.119(5) Uani 0.425(6) 1 d D U P A 2
H3D_3^b H 0.713370 0.423385 0.497732 0.178 Uiso 0.425(6) 1 calc R U P A 2
H3E_3^b H 0.762509 0.496418 0.603633 0.178 Uiso 0.425(6) 1 calc R U P A 2
H3F_3^b H 0.669048 0.420720 0.581981 0.178 Uiso 0.425(6) 1 calc R U P A 2
C4_3^b C 0.5566(8) 0.6238(9) 0.4488(9) 0.110(4) Uani 0.425(6) 1 d D U P A 2
H4D_3^b H 0.543322 0.615188 0.382582 0.164 Uiso 0.425(6) 1 calc R U P A 2
H4E_3^b H 0.495681 0.621398 0.467425 0.164 Uiso 0.425(6) 1 calc R U P A 2
H4F_3^b H 0.595464 0.687610 0.487883 0.164 Uiso 0.425(6) 1 calc R U P A 2
C5_3^b C 0.6300(10) 0.4692(14) 0.3756(11) 0.186(11) Uani 0.425(6) 1 d D U P A 2
H5D_3^b H 0.605386 0.484156 0.320224 0.279 Uiso 0.425(6) 1 calc R U P A 2
H5E_3^b H 0.699754 0.468583 0.385305 0.279 Uiso 0.425(6) 1 calc R U P A 2
H5F_3^b H 0.598915 0.404583 0.365878 0.279 Uiso 0.425(6) 1 calc R U P A 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
O1_1 C1_1 1.272(3) . ?
O1_1 Cu2_2 1.9923(19) 2_666 ?
C1_1 O2_1 1.255(3) . ?
C1_1 C2_1 1.508(4) . ?
O2_1 Cu1_2 1.9260(19) 2_666 ?
C2_1 C3_1 1.391(4) . ?
C2_1 C7_1 1.393(4) . ?
O3_1 C24_1 1.252(3) . ?
O3_1 Cu1_2 1.9410(18) . ?
C3_1 C4_1 1.402(4) . ?
C3_1 H3_1 0.9300 . ?
O4_1 C24_1 1.266(3) . ?
O4_1 Cu2_2 1.9945(18) . ?
C5_1 C4_1 1.373(4) . ?
C5_1 C6_1 1.400(4) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.386(4) . ?
C6_1 N8_1 1.427(4) . ?
C7_1 H7_1 0.9300 . ?
N8_1 C9_1 1.270(4) . ?
C9_1 C10_1 1.456(4) . ?
C9_1 H9_1 0.9300 . ?
C10_1 C11_1 1.386(4) . ?
C10_1 C15_1 1.401(4) . ?
C11_1 C12_1 1.377(4) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.397(4) . ?
C12_1 C16_1 1.466(5) . ?
C13_1 C14_1 1.365(5) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.361(4) . ?
C14_1 H14_1 0.9300 . ?
C15_1 H15_1 0.9300 . ?
C16_1 N17_1 1.264(4) . ?
C16_1 H16_1 0.9300 . ?
N17_1 C18_1 1.417(4) . ?
C18_1 C23_1 1.394(4) . ?
C18_1 C19_1 1.395(4) . ?
C19_1 C20_1 1.377(5) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.402(4) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.380(4) . ?
C21_1 H21_1 0.9300 . ?
C22_1 C23_1 1.390(4) . ?
C22_1 C24_1 1.507(4) . ?
C23_1 H23_1 0.9300 . ?
C4_1 H4_1 0.9300 . ?
O1_2 C1_2 1.262(3) . ?
O1_2 Cu2_2 1.9422(17) 2_666 ?
Cu1_2 O3_2 1.9775(17) . ?
Cu1_2 O2_2 1.9903(17) 2_666 ?
Cu1_2 O1_3^b 2.106(8) . ?
Cu1_2 O1_3^a 2.211(6) . ?
Cu1_2 Cu2_2 2.6534(12) . ?
C1_2 O2_2 1.270(3) . ?
C1_2 C2_2 1.495(3) . ?
C2_2 C7_2 1.391(3) . ?
C2_2 C3_2 1.392(3) . ?
Cu2_2 O4_2 1.9391(17) . ?
Cu2_2 O1_4 2.134(2) . ?
O3_2 C24_2 1.265(3) . ?
C3_2 C4_2 1.379(4) . ?
C3_2 H3_2 0.9300 . ?
O4_2 C24_2 1.265(3) . ?
C5_2 C4_2 1.376(4) . ?
C5_2 C6_2 1.400(4) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.383(3) . ?
C6_2 N8_2 1.422(3) . ?
C7_2 H7_2 0.9300 . ?
N8_2 C9_2 1.260(3) . ?
C9_2 C10_2 1.469(3) . ?
C9_2 H9_2 0.9300 . ?
C10_2 C15_2 1.380(4) . ?
C10_2 C11_2 1.392(4) . ?
C11_2 C12_2 1.390(4) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.389(4) . ?
C12_2 C16_2 1.462(4) . ?
C13_2 C14_2 1.371(4) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.393(4) . ?
C14_2 H14_2 0.9300 . ?
C15_2 H15_2 0.9300 . ?
C16_2 N17_2 1.240(3) . ?
C16_2 H16_2 0.9300 . ?
N17_2 C18_2 1.420(3) . ?
C18_2 C23_2 1.390(3) . ?
C18_2 C19_2 1.395(3) . ?
C19_2 C20_2 1.384(4) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.379(4) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.399(3) . ?
C21_2 H21_2 0.9300 . ?
C22_2 C23_2 1.378(4) . ?
C22_2 C24_2 1.496(3) . ?
C23_2 H23_2 0.9300 . ?
C4_2 H4_2 0.9300 . ?
O1_4 C2_4 1.202(4) . ?
N1_4 C2_4 1.340(4) . ?
N1_4 C4_4 1.446(5) . ?
N1_4 C5_4 1.489(5) . ?
C2_4 C3_4 1.490(4) . ?
C3_4 H3A_4 0.9600 . ?
C3_4 H3B_4 0.9600 . ?
C3_4 H3C_4 0.9600 . ?
C4_4 H4A_4 0.9600 . ?
C4_4 H4B_4 0.9600 . ?
C4_4 H4C_4 0.9600 . ?
C5_4 H5A_4 0.9600 . ?
C5_4 H5B_4 0.9600 . ?
C5_4 H5C_4 0.9600 . ?
C2_3^a O1_3^a 1.241(9) . ?
C2_3^a N1_3^a 1.341(9) . ?
C2_3^a C3_3^a 1.480(8) . ?
N1_3^a C5_3^a 1.458(8) . ?
N1_3^a C4_3^a 1.472(7) . ?
C3_3^a H3A_3^a 0.9600 . ?
C3_3^a H3B_3^a 0.9600 . ?
C3_3^a H3C_3^a 0.9600 . ?
C4_3^a H4A_3^a 0.9600 . ?
C4_3^a H4B_3^a 0.9600 . ?
C4_3^a H4C_3^a 0.9600 . ?
C5_3^a H5A_3^a 0.9600 . ?
C5_3^a H5B_3^a 0.9600 . ?
C5_3^a H5C_3^a 0.9600 . ?
C2_3^b O1_3^b 1.217(11) . ?
C2_3^b N1_3^b 1.343(15) . ?
C2_3^b C3_3^b 1.525(10) . ?
N1_3^b C4_3^b 1.405(11) . ?
N1_3^b C5_3^b 1.479(12) . ?
C3_3^b H3D_3^b 0.9600 . ?
C3_3^b H3E_3^b 0.9600 . ?
C3_3^b H3F_3^b 0.9600 . ?
C4_3^b H4D_3^b 0.9600 . ?
C4_3^b H4E_3^b 0.9600 . ?
C4_3^b H4F_3^b 0.9600 . ?
C5_3^b H5D_3^b 0.9600 . ?
C5_3^b H5E_3^b 0.9600 . ?
C5_3^b H5F_3^b 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
C1_1 O1_1 Cu2_2 123.37(19) . 2_666 ?
O2_1 C1_1 O1_1 126.3(2) . . ?
O2_1 C1_1 C2_1 116.6(2) . . ?
O1_1 C1_1 C2_1 117.1(3) . . ?
C1_1 O2_1 Cu1_2 121.82(17) . 2_666 ?
C3_1 C2_1 C7_1 120.6(3) . . ?
C3_1 C2_1 C1_1 120.6(3) . . ?
C7_1 C2_1 C1_1 118.8(3) . . ?
C24_1 O3_1 Cu1_2 123.43(18) . . ?
C2_1 C3_1 C4_1 118.7(3) . . ?
C2_1 C3_1 H3_1 120.6 . . ?
C4_1 C3_1 H3_1 120.6 . . ?
C24_1 O4_1 Cu2_2 122.74(17) . . ?
C4_1 C5_1 C6_1 120.9(3) . . ?
C4_1 C5_1 H5_1 119.5 . . ?
C6_1 C5_1 H5_1 119.5 . . ?
C7_1 C6_1 C5_1 118.8(3) . . ?
C7_1 C6_1 N8_1 117.5(3) . . ?
C5_1 C6_1 N8_1 123.7(3) . . ?
C6_1 C7_1 C2_1 120.5(3) . . ?
C6_1 C7_1 H7_1 119.7 . . ?
C2_1 C7_1 H7_1 119.7 . . ?
C9_1 N8_1 C6_1 118.4(3) . . ?
N8_1 C9_1 C10_1 122.2(3) . . ?
N8_1 C9_1 H9_1 118.9 . . ?
C10_1 C9_1 H9_1 118.9 . . ?
C11_1 C10_1 C15_1 118.4(3) . . ?
C11_1 C10_1 C9_1 122.2(3) . . ?
C15_1 C10_1 C9_1 119.4(3) . . ?
C12_1 C11_1 C10_1 120.8(3) . . ?
C12_1 C11_1 H11_1 119.6 . . ?
C10_1 C11_1 H11_1 119.6 . . ?
C11_1 C12_1 C13_1 118.8(3) . . ?
C11_1 C12_1 C16_1 122.0(3) . . ?
C13_1 C12_1 C16_1 119.1(3) . . ?
C14_1 C13_1 C12_1 121.2(3) . . ?
C14_1 C13_1 H13_1 119.4 . . ?
C12_1 C13_1 H13_1 119.4 . . ?
C15_1 C14_1 C13_1 119.5(3) . . ?
C15_1 C14_1 H14_1 120.2 . . ?
C13_1 C14_1 H14_1 120.2 . . ?
C14_1 C15_1 C10_1 121.3(3) . . ?
C14_1 C15_1 H15_1 119.4 . . ?
C10_1 C15_1 H15_1 119.4 . . ?
N17_1 C16_1 C12_1 122.6(3) . . ?
N17_1 C16_1 H16_1 118.7 . . ?
C12_1 C16_1 H16_1 118.7 . . ?
C16_1 N17_1 C18_1 118.0(3) . . ?
C23_1 C18_1 C19_1 118.9(3) . . ?
C23_1 C18_1 N17_1 116.9(3) . . ?
C19_1 C18_1 N17_1 124.2(3) . . ?
C20_1 C19_1 C18_1 120.0(3) . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C21_1 121.0(3) . . ?
C19_1 C20_1 H20_1 119.5 . . ?
C21_1 C20_1 H20_1 119.5 . . ?
C22_1 C21_1 C20_1 119.1(3) . . ?
C22_1 C21_1 H21_1 120.4 . . ?
C20_1 C21_1 H21_1 120.4 . . ?
C21_1 C22_1 C23_1 119.9(3) . . ?
C21_1 C22_1 C24_1 121.1(3) . . ?
C23_1 C22_1 C24_1 118.9(2) . . ?
C22_1 C23_1 C18_1 121.0(3) . . ?
C22_1 C23_1 H23_1 119.5 . . ?
C18_1 C23_1 H23_1 119.5 . . ?
O3_1 C24_1 O4_1 125.8(2) . . ?
O3_1 C24_1 C22_1 116.3(2) . . ?
O4_1 C24_1 C22_1 118.0(2) . . ?
C5_1 C4_1 C3_1 120.5(3) . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C1_2 O1_2 Cu2_2 124.65(16) . 2_666 ?
O2_1 Cu1_2 O3_1 171.18(8) 2_666 . ?
O2_1 Cu1_2 O3_2 89.83(8) 2_666 . ?
O3_1 Cu1_2 O3_2 90.82(8) . . ?
O2_1 Cu1_2 O2_2 88.67(8) 2_666 2_666 ?
O3_1 Cu1_2 O2_2 88.48(8) . 2_666 ?
O3_2 Cu1_2 O2_2 165.35(7) . 2_666 ?
O2_1 Cu1_2 O1_3^b 102.9(2) 2_666 . ?
O3_1 Cu1_2 O1_3^b 85.5(2) . . ?
O3_2 Cu1_2 O1_3^b 102.0(2) . . ?
O2_2 Cu1_2 O1_3^b 92.5(2) 2_666 . ?
O2_1 Cu1_2 O1_3^a 92.09(16) 2_666 . ?
O3_1 Cu1_2 O1_3^a 96.70(15) . . ?
O3_2 Cu1_2 O1_3^a 90.05(17) . . ?
O2_2 Cu1_2 O1_3^a 104.56(17) 2_666 . ?
O2_1 Cu1_2 Cu2_2 86.44(7) 2_666 . ?
O3_1 Cu1_2 Cu2_2 84.97(6) . . ?
O3_2 Cu1_2 Cu2_2 81.07(6) . . ?
O2_2 Cu1_2 Cu2_2 84.30(6) 2_666 . ?
O1_3^b Cu1_2 Cu2_2 170.1(2) . . ?
O1_3^a Cu1_2 Cu2_2 171.00(15) . . ?
O1_2 C1_2 O2_2 125.5(2) . . ?
O1_2 C1_2 C2_2 116.4(2) . . ?
O2_2 C1_2 C2_2 118.1(2) . . ?
C1_2 O2_2 Cu1_2 121.61(16) . 2_666 ?
C7_2 C2_2 C3_2 118.8(2) . . ?
C7_2 C2_2 C1_2 121.3(2) . . ?
C3_2 C2_2 C1_2 119.8(2) . . ?
O4_2 Cu2_2 O1_2 171.00(7) . 2_666 ?
O4_2 Cu2_2 O1_1 90.84(8) . 2_666 ?
O1_2 Cu2_2 O1_1 88.60(8) 2_666 2_666 ?
O4_2 Cu2_2 O4_1 89.34(8) . . ?
O1_2 Cu2_2 O4_1 88.87(8) 2_666 . ?
O1_1 Cu2_2 O4_1 164.88(8) 2_666 . ?
O4_2 Cu2_2 O1_4 87.34(8) . . ?
O1_2 Cu2_2 O1_4 101.60(8) 2_666 . ?
O1_1 Cu2_2 O1_4 100.12(9) 2_666 . ?
O4_1 Cu2_2 O1_4 94.99(8) . . ?
O4_2 Cu2_2 Cu1_2 87.11(6) . . ?
O1_2 Cu2_2 Cu1_2 83.92(6) 2_666 . ?
O1_1 Cu2_2 Cu1_2 81.90(7) 2_666 . ?
O4_1 Cu2_2 Cu1_2 83.01(6) . . ?
O1_4 Cu2_2 Cu1_2 174.12(6) . . ?
C24_2 O3_2 Cu1_2 125.68(16) . . ?
C4_2 C3_2 C2_2 120.3(2) . . ?
C4_2 C3_2 H3_2 119.9 . . ?
C2_2 C3_2 H3_2 119.9 . . ?
C24_2 O4_2 Cu2_2 120.50(16) . . ?
C4_2 C5_2 C6_2 119.9(2) . . ?
C4_2 C5_2 H5_2 120.1 . . ?
C6_2 C5_2 H5_2 120.1 . . ?
C7_2 C6_2 C5_2 119.1(2) . . ?
C7_2 C6_2 N8_2 116.5(2) . . ?
C5_2 C6_2 N8_2 124.4(2) . . ?
C6_2 C7_2 C2_2 121.2(2) . . ?
C6_2 C7_2 H7_2 119.4 . . ?
C2_2 C7_2 H7_2 119.4 . . ?
C9_2 N8_2 C6_2 119.5(2) . . ?
N8_2 C9_2 C10_2 121.2(2) . . ?
N8_2 C9_2 H9_2 119.4 . . ?
C10_2 C9_2 H9_2 119.4 . . ?
C15_2 C10_2 C11_2 119.0(2) . . ?
C15_2 C10_2 C9_2 119.9(2) . . ?
C11_2 C10_2 C9_2 121.1(2) . . ?
C12_2 C11_2 C10_2 120.6(2) . . ?
C12_2 C11_2 H11_2 119.7 . . ?
C10_2 C11_2 H11_2 119.7 . . ?
C13_2 C12_2 C11_2 119.4(2) . . ?
C13_2 C12_2 C16_2 121.3(2) . . ?
C11_2 C12_2 C16_2 119.3(2) . . ?
C14_2 C13_2 C12_2 120.3(2) . . ?
C14_2 C13_2 H13_2 119.8 . . ?
C12_2 C13_2 H13_2 119.8 . . ?
C13_2 C14_2 C15_2 120.1(3) . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C10_2 C15_2 C14_2 120.6(2) . . ?
C10_2 C15_2 H15_2 119.7 . . ?
C14_2 C15_2 H15_2 119.7 . . ?
N17_2 C16_2 C12_2 124.0(2) . . ?
N17_2 C16_2 H16_2 118.0 . . ?
C12_2 C16_2 H16_2 118.0 . . ?
C16_2 N17_2 C18_2 120.4(2) . . ?
C23_2 C18_2 C19_2 119.1(2) . . ?
C23_2 C18_2 N17_2 124.3(2) . . ?
C19_2 C18_2 N17_2 116.5(2) . . ?
C20_2 C19_2 C18_2 120.4(2) . . ?
C20_2 C19_2 H19_2 119.8 . . ?
C18_2 C19_2 H19_2 119.8 . . ?
C21_2 C20_2 C19_2 120.3(2) . . ?
C21_2 C20_2 H20_2 119.9 . . ?
C19_2 C20_2 H20_2 119.9 . . ?
C20_2 C21_2 C22_2 119.7(2) . . ?
C20_2 C21_2 H21_2 120.2 . . ?
C22_2 C21_2 H21_2 120.2 . . ?
C23_2 C22_2 C21_2 120.0(2) . . ?
C23_2 C22_2 C24_2 119.6(2) . . ?
C21_2 C22_2 C24_2 120.3(2) . . ?
C22_2 C23_2 C18_2 120.6(2) . . ?
C22_2 C23_2 H23_2 119.7 . . ?
C18_2 C23_2 H23_2 119.7 . . ?
O4_2 C24_2 O3_2 125.5(2) . . ?
O4_2 C24_2 C22_2 117.0(2) . . ?
O3_2 C24_2 C22_2 117.5(2) . . ?
C5_2 C4_2 C3_2 120.8(2) . . ?
C5_2 C4_2 H4_2 119.6 . . ?
C3_2 C4_2 H4_2 119.6 . . ?
C2_4 O1_4 Cu2_2 140.3(2) . . ?
C2_4 N1_4 C4_4 119.1(3) . . ?
C2_4 N1_4 C5_4 123.4(4) . . ?
C4_4 N1_4 C5_4 117.4(4) . . ?
O1_4 C2_4 N1_4 123.0(3) . . ?
O1_4 C2_4 C3_4 119.0(3) . . ?
N1_4 C2_4 C3_4 118.0(3) . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
N1_4 C4_4 H4A_4 109.5 . . ?
N1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
N1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
N1_4 C5_4 H5A_4 109.5 . . ?
N1_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
N1_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
O1_3^a C2_3^a N1_3^a 120.4(7) . . ?
O1_3^a C2_3^a C3_3^a 121.4(6) . . ?
N1_3^a C2_3^a C3_3^a 118.2(6) . . ?
C2_3^a N1_3^a C5_3^a 123.8(7) . . ?
C2_3^a N1_3^a C4_3^a 121.0(6) . . ?
C5_3^a N1_3^a C4_3^a 115.0(6) . . ?
C2_3^a O1_3^a Cu1_2 133.8(5) . . ?
C2_3^a C3_3^a H3A_3^a 109.5 . . ?
C2_3^a C3_3^a H3B_3^a 109.5 . . ?
H3A_3^a C3_3^a H3B_3^a 109.5 . . ?
C2_3^a C3_3^a H3C_3^a 109.5 . . ?
H3A_3^a C3_3^a H3C_3^a 109.5 . . ?
H3B_3^a C3_3^a H3C_3^a 109.5 . . ?
N1_3^a C4_3^a H4A_3^a 109.5 . . ?
N1_3^a C4_3^a H4B_3^a 109.5 . . ?
H4A_3^a C4_3^a H4B_3^a 109.5 . . ?
N1_3^a C4_3^a H4C_3^a 109.5 . . ?
H4A_3^a C4_3^a H4C_3^a 109.5 . . ?
H4B_3^a C4_3^a H4C_3^a 109.5 . . ?
N1_3^a C5_3^a H5A_3^a 109.5 . . ?
N1_3^a C5_3^a H5B_3^a 109.5 . . ?
H5A_3^a C5_3^a H5B_3^a 109.5 . . ?
N1_3^a C5_3^a H5C_3^a 109.5 . . ?
H5A_3^a C5_3^a H5C_3^a 109.5 . . ?
H5B_3^a C5_3^a H5C_3^a 109.5 . . ?
O1_3^b C2_3^b N1_3^b 122.3(11) . . ?
O1_3^b C2_3^b C3_3^b 118.6(12) . . ?
N1_3^b C2_3^b C3_3^b 119.0(10) . . ?
C2_3^b N1_3^b C4_3^b 121.3(10) . . ?
C2_3^b N1_3^b C5_3^b 120.3(13) . . ?
C4_3^b N1_3^b C5_3^b 118.3(11) . . ?
C2_3^b O1_3^b Cu1_2 138.4(8) . . ?
C2_3^b C3_3^b H3D_3^b 109.5 . . ?
C2_3^b C3_3^b H3E_3^b 109.5 . . ?
H3D_3^b C3_3^b H3E_3^b 109.5 . . ?
C2_3^b C3_3^b H3F_3^b 109.5 . . ?
H3D_3^b C3_3^b H3F_3^b 109.5 . . ?
H3E_3^b C3_3^b H3F_3^b 109.5 . . ?
N1_3^b C4_3^b H4D_3^b 109.5 . . ?
N1_3^b C4_3^b H4E_3^b 109.5 . . ?
H4D_3^b C4_3^b H4E_3^b 109.5 . . ?
N1_3^b C4_3^b H4F_3^b 109.5 . . ?
H4D_3^b C4_3^b H4F_3^b 109.5 . . ?
H4E_3^b C4_3^b H4F_3^b 109.5 . . ?
N1_3^b C5_3^b H5D_3^b 109.5 . . ?
N1_3^b C5_3^b H5E_3^b 109.5 . . ?
H5D_3^b C5_3^b H5E_3^b 109.5 . . ?
N1_3^b C5_3^b H5F_3^b 109.5 . . ?
H5D_3^b C5_3^b H5F_3^b 109.5 . . ?
H5E_3^b C5_3^b H5F_3^b 109.5 . . ?

_refine_diff_density_max         0.705
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2044790'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;University of Adelaide
Australia
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_2                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.915 Why?
RESPONSE: due to geometry constraints of the endstation only a single omega sweep was able to be collected at the Australian Synchrotron MX2 beamline. The triclinic crystals were sensitive to solvent loss and a more complete data set could not be collected.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H63 Cu2 N11 O8'
_chemical_formula_weight         1421.48

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.994(2)
_cell_length_b                   16.101(3)
_cell_length_c                   21.413(4)
_cell_angle_alpha                96.75(3)
_cell_angle_beta                 99.90(3)
_cell_angle_gamma                92.00(3)
_cell_volume                     3702.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13882
_cell_measurement_theta_min      0.73
_cell_measurement_theta_max      20.93

_exptl_crystal_description       rod
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25110
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.973
_diffrn_reflns_theta_max         29.070
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.698
_diffrn_measured_fraction_theta_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.698
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             13813
_reflns_number_gt                12153
_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.0824P)²+1.3186P] 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         13813
_refine_ls_number_parameters     903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.004 0.000 542 110 ' '
2 0.190 0.957 0.377 10 0 ' '
3 0.810 0.043 0.623 9 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          '2.75 DMF molecules'

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 0.52958(2) 0.23662(2) 0.86193(2) 0.02361(8) Uani 1 1 d . . . . .
Cu2 Cu 0.43154(2) 0.29811(2) 0.30496(2) 0.02165(8) Uani 1 1 d . . . . .
O1_1 O 0.70740(13) 0.22019(9) 0.88516(7) 0.0285(3) Uani 1 1 d . . . . .
C1_1 C 0.74975(19) 0.19863(12) 0.83359(10) 0.0282(4) Uani 1 1 d . . . . .
O2_1 O 0.68975(14) 0.20033(10) 0.77941(7) 0.0340(3) Uani 1 1 d . . . . .
C2_1 C 0.87971(18) 0.17034(13) 0.84116(10) 0.0286(4) Uani 1 1 d . . . . .
O3_1 O 0.60698(12) 0.28058(8) 0.33494(7) 0.0242(3) Uani 1 1 d . . . . .
C3_1 C 0.9524(2) 0.17212(16) 0.90160(11) 0.0376(5) Uani 1 1 d . . . . .
H3_1 H 0.920539 0.190651 0.937975 0.045 Uiso 1 1 calc R U . . .
O4_1 O 0.61308(13) 0.25821(9) 0.23104(7) 0.0305(3) Uani 1 1 d . . . . .
C5_1 C 1.1192(2) 0.11732(18) 0.85279(12) 0.0421(6) Uani 1 1 d . . . . .
H5_1 H 1.198808 0.098441 0.856942 0.051 Uiso 1 1 calc R U . . .
C6_1 C 1.04785(19) 0.11654(14) 0.79222(10) 0.0308(4) Uani 1 1 d . . . . .
C7_1 C 0.92789(18) 0.14266(13) 0.78697(10) 0.0282(4) Uani 1 1 d . . . . .
H7_1 H 0.879260 0.141614 0.746770 0.034 Uiso 1 1 calc R U . . .
N8_1 N 1.10179(15) 0.08587(11) 0.73928(9) 0.0306(4) Uani 1 1 d . . . . .
C9_1 C 1.07069(18) 0.11480(13) 0.68627(10) 0.0283(4) Uani 1 1 d . . . . .
H9_1 H 1.015892 0.157500 0.683906 0.034 Uiso 1 1 calc R U . . .
C10_1 C 1.11901(18) 0.08255(12) 0.62869(10) 0.0278(4) Uani 1 1 d . . . . .
C11_1 C 1.07588(18) 0.11068(12) 0.57039(10) 0.0276(4) Uani 1 1 d . . . . .
H11_1 H 1.020586 0.153109 0.568441 0.033 Uiso 1 1 calc R U . . .
C12_1 C 1.11463(18) 0.07597(12) 0.51473(10) 0.0270(4) Uani 1 1 d . . . . .
C13_1 C 1.19908(18) 0.01310(13) 0.51850(10) 0.0282(4) Uani 1 1 d . . . . .
H13_1 H 1.224860 -0.010769 0.481623 0.034 Uiso 1 1 calc R U . . .
C14_1 C 1.24502(19) -0.01417(13) 0.57684(10) 0.0302(4) Uani 1 1 d . . . . .
H14_1 H 1.302443 -0.055268 0.578960 0.036 Uiso 1 1 calc R U . . .
C15_1 C 1.20530(18) 0.01984(13) 0.63159(10) 0.0287(4) Uani 1 1 d . . . . .
H15_1 H 1.235615 0.001287 0.670515 0.034 Uiso 1 1 calc R U . . .
C16_1 C 1.06372(18) 0.09817(13) 0.45136(10) 0.0277(4) Uani 1 1 d . . . . .
H16_1 H 1.082458 0.065880 0.415676 0.033 Uiso 1 1 calc R U . . .
N17_1 N 0.99498(15) 0.15957(11) 0.44265(8) 0.0284(4) Uani 1 1 d . . . . .
C18_1 C 0.95061(18) 0.17365(12) 0.37866(10) 0.0268(4) Uani 1 1 d . . . . .
C19_1 C 1.01956(19) 0.15887(13) 0.32967(11) 0.0309(4) Uani 1 1 d . . . . .
H19_1 H 1.097859 0.138259 0.338302 0.037 Uiso 1 1 calc R U . . .
C20_1 C 0.9716(2) 0.17481(14) 0.26852(11) 0.0332(5) Uani 1 1 d . . . . .
H20_1 H 1.018118 0.165167 0.236236 0.040 Uiso 1 1 calc R U . . .
C21_1 C 0.85468(19) 0.20510(13) 0.25497(10) 0.0286(4) Uani 1 1 d . . . . .
H21_1 H 0.822246 0.214616 0.213530 0.034 Uiso 1 1 calc R U . . .
C22_1 C 0.78583(17) 0.22125(12) 0.30352(10) 0.0242(4) Uani 1 1 d . . . . .
C23_1 C 0.83445(18) 0.20612(12) 0.36533(10) 0.0254(4) Uani 1 1 d . . . . .
H23_1 H 0.789152 0.217744 0.397906 0.030 Uiso 1 1 calc R U . . .
C24_1 C 0.65983(18) 0.25563(12) 0.28769(10) 0.0243(4) Uani 1 1 d . . . . .
C4_1 C 1.0718(2) 0.14624(19) 0.90714(11) 0.0450(6) Uani 1 1 d . . . . .
H4_1 H 1.120767 0.148120 0.947336 0.054 Uiso 1 1 calc R U . . .
O1_2 O 0.35434(13) 0.25358(9) 0.83802(7) 0.0276(3) Uani 1 1 d . . . . .
C1_2 C 0.30498(18) 0.26654(12) 0.78114(10) 0.0263(4) Uani 1 1 d . . . . .
O2_2 O 0.34919(13) 0.24972(9) 0.73251(7) 0.0314(3) Uani 1 1 d . . . . .
C2_2 C 0.18144(18) 0.30735(12) 0.77731(10) 0.0263(4) Uani 1 1 d . . . . .
O3_2 O 0.25687(12) 0.31232(8) 0.27572(7) 0.0239(3) Uani 1 1 d . . . . .
C3_2 C 0.1308(2) 0.32787(14) 0.83199(10) 0.0313(4) Uani 1 1 d . . . . .
H3_2 H 0.173283 0.317837 0.871598 0.038 Uiso 1 1 calc R U . . .
O4_2 O 0.25168(14) 0.30901(11) 0.17042(7) 0.0358(4) Uani 1 1 d . . . . .
C5_2 C -0.04558(19) 0.37913(13) 0.76831(10) 0.0300(4) Uani 1 1 d . . . . .
H5_2 H -0.122114 0.402628 0.765436 0.036 Uiso 1 1 calc R U . . .
C6_2 C 0.00458(18) 0.36041(12) 0.71363(10) 0.0267(4) Uani 1 1 d . . . . .
C7_2 C 0.11894(18) 0.32381(12) 0.71819(10) 0.0257(4) Uani 1 1 d . . . . .
H7_2 H 0.153146 0.310507 0.681706 0.031 Uiso 1 1 calc R U . . .
N8_2 N -0.06617(15) 0.38319(11) 0.65691(8) 0.0279(4) Uani 1 1 d . . . . .
C9_2 C -0.02796(19) 0.37656(13) 0.60446(10) 0.0300(4) Uani 1 1 d . . . . .
H9_2 H 0.046103 0.351571 0.601303 0.036 Uiso 1 1 calc R U . . .
C10_2 C -0.09893(18) 0.40783(12) 0.54817(10) 0.0259(4) Uani 1 1 d . . . . .
C11_2 C -0.06718(18) 0.39146(12) 0.48840(10) 0.0272(4) Uani 1 1 d . . . . .
H11_2 H -0.003149 0.356580 0.482972 0.033 Uiso 1 1 calc R U . . .
C12_2 C -0.12945(18) 0.42633(12) 0.43583(10) 0.0250(4) Uani 1 1 d . . . . .
C13_2 C -0.22661(18) 0.47809(12) 0.44423(10) 0.0269(4) Uani 1 1 d . . . . .
H13_2 H -0.268370 0.502258 0.409952 0.032 Uiso 1 1 calc R U . . .
C14_2 C -0.26021(18) 0.49310(12) 0.50363(10) 0.0281(4) Uani 1 1 d . . . . .
H14_2 H -0.326107 0.526377 0.508804 0.034 Uiso 1 1 calc R U . . .
C15_2 C -0.19721(18) 0.45936(12) 0.55553(10) 0.0264(4) Uani 1 1 d . . . . .
H15_2 H -0.220014 0.470821 0.595384 0.032 Uiso 1 1 calc R U . . .
C16_2 C -0.08882(17) 0.40798(12) 0.37444(10) 0.0253(4) Uani 1 1 d . . . . .
H16_2 H -0.033090 0.366393 0.370336 0.030 Uiso 1 1 calc R U . . .
N17_2 N -0.12562(15) 0.44589(10) 0.32618(8) 0.0260(3) Uani 1 1 d . . . . .
C18_2 C -0.07486(18) 0.42373(12) 0.27041(10) 0.0246(4) Uani 1 1 d . . . . .
C19_2 C -0.14362(19) 0.43672(14) 0.21164(10) 0.0309(4) Uani 1 1 d . . . . .
H19_2 H -0.220335 0.459786 0.209914 0.037 Uiso 1 1 calc R U . . .
C20_2 C -0.0980(2) 0.41538(15) 0.15579(11) 0.0348(5) Uani 1 1 d . . . . .
H20_2 H -0.144298 0.424373 0.116788 0.042 Uiso 1 1 calc R U . . .
C21_2 C 0.01621(19) 0.38068(14) 0.15759(10) 0.0302(4) Uani 1 1 d . . . . .
H21_2 H 0.046220 0.366394 0.119944 0.036 Uiso 1 1 calc R U . . .
C22_2 C 0.08570(17) 0.36734(12) 0.21605(9) 0.0244(4) Uani 1 1 d . . . . .
C23_2 C 0.04086(18) 0.39021(12) 0.27172(9) 0.0242(4) Uani 1 1 d . . . . .
H23_2 H 0.088697 0.383144 0.310797 0.029 Uiso 1 1 calc R U . . .
C24_2 C 0.20792(17) 0.32625(12) 0.21937(10) 0.0252(4) Uani 1 1 d . . . . .
C4_2 C 0.0170(2) 0.36324(15) 0.82742(11) 0.0345(5) Uani 1 1 d . . . . .
H4_2 H -0.017448 0.376322 0.863855 0.041 Uiso 1 1 calc R U . . .
N1_3 N 0.50682(15) 0.24901(11) 0.96722(8) 0.0271(4) Uani 1 1 d . . . . .
C2_3 C 0.6001(2) 0.27060(15) 1.01591(11) 0.0341(5) Uani 1 1 d . . . . .
H2_3 H 0.677645 0.283661 1.006721 0.041 Uiso 1 1 calc R U . . .
C3_3 C 0.5874(2) 0.27454(15) 1.07932(11) 0.0374(5) Uani 1 1 d . . . . .
H3_3 H 0.655269 0.289143 1.111735 0.045 Uiso 1 1 calc R U . . .
C4_3 C 0.4731(2) 0.25658(14) 1.09372(11) 0.0331(5) Uani 1 1 d . . . . .
H4_3 H 0.461812 0.258831 1.135939 0.040 Uiso 1 1 calc R U . . .
C5_3 C 0.3753(2) 0.23511(17) 1.04386(11) 0.0407(6) Uani 1 1 d . . . . .
H5_3 H 0.296544 0.222859 1.051863 0.049 Uiso 1 1 calc R U . . .
C6_3 C 0.3965(2) 0.23212(16) 0.98187(11) 0.0377(5) Uani 1 1 d . . . . .
H6_3 H 0.330051 0.217527 0.948622 0.045 Uiso 1 1 calc R U . . .
N1_4 N 0.56486(16) 0.36301(11) 0.86468(8) 0.0277(4) Uani 1 1 d . . . . .
C2_4 C 0.6629(2) 0.39533(13) 0.84437(10) 0.0307(4) Uani 1 1 d . . . . .
H2_4 H 0.716240 0.358911 0.827511 0.037 Uiso 1 1 calc R U . . .
C3_4 C 0.6879(2) 0.48042(14) 0.84746(11) 0.0364(5) Uani 1 1 d . . . . .
H3_4 H 0.756967 0.500651 0.833020 0.044 Uiso 1 1 calc R U . . .
C4_4 C 0.6095(3) 0.53511(15) 0.87216(13) 0.0443(6) Uani 1 1 d . . . . .
H4_4 H 0.624171 0.592710 0.874376 0.053 Uiso 1 1 calc R U . . .
C5_4 C 0.5090(3) 0.50246(15) 0.89351(14) 0.0499(7) Uani 1 1 d . . . . .
H5_4 H 0.455098 0.537846 0.910942 0.060 Uiso 1 1 calc R U . . .
C6_4 C 0.4891(2) 0.41638(14) 0.88872(12) 0.0390(5) Uani 1 1 d . . . . .
H6_4 H 0.420402 0.394821 0.902748 0.047 Uiso 1 1 calc R U . . .
N1_5 N 0.49638(15) 0.10966(10) 0.85086(8) 0.0254(3) Uani 1 1 d . . . . .
C2_5 C 0.5553(2) 0.06484(14) 0.89456(11) 0.0371(5) Uani 1 1 d . . . . .
H2_5 H 0.614310 0.092345 0.927579 0.044 Uiso 1 1 calc R U . . .
C3_5 C 0.5323(2) -0.02046(14) 0.89264(12) 0.0407(5) Uani 1 1 d . . . . .
H3_5 H 0.574846 -0.049377 0.923906 0.049 Uiso 1 1 calc R U . . .
C4_5 C 0.4451(2) -0.06235(14) 0.84365(11) 0.0350(5) Uani 1 1 d . . . . .
H4_5 H 0.427085 -0.119598 0.841452 0.042 Uiso 1 1 calc R U . . .
C5_5 C 0.3858(2) -0.01641(13) 0.79820(11) 0.0339(5) Uani 1 1 d . . . . .
H5_5 H 0.327384 -0.042717 0.764390 0.041 Uiso 1 1 calc R U . . .
C6_5 C 0.41347(19) 0.06897(13) 0.80302(10) 0.0284(4) Uani 1 1 d . . . . .
H6_5 H 0.372977 0.099023 0.771912 0.034 Uiso 1 1 calc R U . . .
N1_6 N 0.39738(15) 0.31377(10) 0.40880(8) 0.0256(3) Uani 1 1 d . . . . .
C2_6 C 0.28942(19) 0.28974(12) 0.42383(10) 0.0284(4) Uani 1 1 d . . . . .
H2_6 H 0.223546 0.273118 0.390675 0.034 Uiso 1 1 calc R U . . .
C3_6 C 0.2702(2) 0.28821(13) 0.48577(11) 0.0301(4) Uani 1 1 d . . . . .
H3_6 H 0.193943 0.270070 0.493926 0.036 Uiso 1 1 calc R U . . .
C4_6 C 0.3675(2) 0.31437(13) 0.53561(10) 0.0315(4) Uani 1 1 d . . . . .
H4_6 H 0.357638 0.314360 0.577880 0.038 Uiso 1 1 calc R U . . .
C5_6 C 0.4797(2) 0.34055(13) 0.52089(10) 0.0296(4) Uani 1 1 d . . . . .
H5_6 H 0.546165 0.359246 0.553210 0.035 Uiso 1 1 calc R U . . .
C6_6 C 0.49109(18) 0.33839(12) 0.45761(10) 0.0268(4) Uani 1 1 d . . . . .
H6_6 H 0.567153 0.354727 0.448154 0.032 Uiso 1 1 calc R U . . .
N1_7 N 0.39677(15) 0.17222(10) 0.29429(8) 0.0258(3) Uani 1 1 d . . . . .
C2_7 C 0.4458(2) 0.12770(13) 0.34079(11) 0.0315(4) Uani 1 1 d . . . . .
H2_7 H 0.498144 0.155216 0.376577 0.038 Uiso 1 1 calc R U . . .
C3_7 C 0.4209(2) 0.04186(14) 0.33713(12) 0.0374(5) Uani 1 1 d . . . . .
H3_7 H 0.455041 0.012708 0.370316 0.045 Uiso 1 1 calc R U . . .
C4_7 C 0.3450(2) 0.00039(14) 0.28368(13) 0.0387(5) Uani 1 1 d . . . . .
H4_7 H 0.328014 -0.057144 0.279992 0.046 Uiso 1 1 calc R U . . .
C5_7 C 0.2946(2) 0.04629(14) 0.23554(12) 0.0374(5) Uani 1 1 d . . . . .
H5_7 H 0.242889 0.019937 0.199099 0.045 Uiso 1 1 calc R U . . .
C6_7 C 0.32216(19) 0.13159(13) 0.24245(11) 0.0312(4) Uani 1 1 d . . . . .
H6_7 H 0.287921 0.162058 0.210115 0.037 Uiso 1 1 calc R U . . .
N1_8 N 0.46454(14) 0.42309(10) 0.30256(8) 0.0225(3) Uani 1 1 d . . . . .
C2_8 C 0.38005(18) 0.47665(12) 0.31804(10) 0.0258(4) Uani 1 1 d . . . . .
H2_8 H 0.308856 0.455131 0.329766 0.031 Uiso 1 1 calc R U . . .
C3_8 C 0.39415(19) 0.56205(13) 0.31732(10) 0.0278(4) Uani 1 1 d . . . . .
H3_8 H 0.333599 0.597063 0.328297 0.033 Uiso 1 1 calc R U . . .
C4_8 C 0.50030(19) 0.59489(12) 0.29993(10) 0.0279(4) Uani 1 1 d . . . . .
H4_8 H 0.512049 0.652105 0.298663 0.033 Uiso 1 1 calc R U . . .
C5_8 C 0.58798(19) 0.54020(13) 0.28455(10) 0.0297(4) Uani 1 1 d . . . . .
H5_8 H 0.660434 0.560294 0.273229 0.036 Uiso 1 1 calc R U . . .
C6_8 C 0.56684(18) 0.45508(13) 0.28617(10) 0.0271(4) Uani 1 1 d . . . . .
H6_8 H 0.626117 0.418809 0.275444 0.032 Uiso 1 1 calc R U . . .
N1_9 N 0.6006(2) 0.14713(14) 0.50518(11) 0.0454(5) Uani 1 1 d . . . . .
C2_9 C 0.6953(3) 0.18900(17) 0.54657(15) 0.0511(7) Uani 1 1 d . . . . .
H2_9 H 0.766068 0.204152 0.531324 0.061 Uiso 1 1 calc R U . . .
C3_9 C 0.6919(3) 0.21035(16) 0.61045(15) 0.0541(8) Uani 1 1 d . . . . .
H3_9 H 0.759983 0.238003 0.637746 0.065 Uiso 1 1 calc R U . . .
C4_9 C 0.5860(3) 0.19014(16) 0.63347(14) 0.0523(7) Uani 1 1 d . . . . .
H4_9 H 0.580646 0.204541 0.676219 0.063 Uiso 1 1 calc R U . . .
C5_9 C 0.4901(3) 0.14860(15) 0.59167(13) 0.0486(6) Uani 1 1 d . . . . .
H5_9 H 0.417228 0.134265 0.605319 0.058 Uiso 1 1 calc R U . . .
C6_9 C 0.5022(2) 0.12790(14) 0.52873(13) 0.0417(5) Uani 1 1 d . . . . .
H6_9 H 0.436137 0.098335 0.501152 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1_2 1.9439(15) . ?
Cu1 O1_1 1.9677(15) . ?
Cu1 N1_5 2.0426(17) . ?
Cu1 N1_4 2.0504(18) . ?
Cu1 N1_3 2.2973(18) . ?
Cu2 O3_2 1.9450(14) . ?
Cu2 O3_1 1.9663(14) . ?
Cu2 N1_7 2.0283(17) . ?
Cu2 N1_8 2.0405(17) . ?
Cu2 N1_6 2.3046(18) . ?
O1_1 C1_1 1.286(3) . ?
C1_1 O2_1 1.236(3) . ?
C1_1 C2_1 1.503(3) . ?
C2_1 C7_1 1.390(3) . ?
C2_1 C3_1 1.396(3) . ?
O3_1 C24_1 1.283(2) . ?
C3_1 C4_1 1.381(3) . ?
C3_1 H3_1 0.9300 . ?
O4_1 C24_1 1.239(2) . ?
C5_1 C4_1 1.393(3) . ?
C5_1 C6_1 1.394(3) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.388(3) . ?
C6_1 N8_1 1.415(3) . ?
C7_1 H7_1 0.9300 . ?
N8_1 C9_1 1.274(3) . ?
C9_1 C10_1 1.472(3) . ?
C9_1 H9_1 0.9300 . ?
C10_1 C11_1 1.390(3) . ?
C10_1 C15_1 1.409(3) . ?
C11_1 C12_1 1.396(3) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.397(3) . ?
C12_1 C16_1 1.466(3) . ?
C13_1 C14_1 1.391(3) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.381(3) . ?
C14_1 H14_1 0.9300 . ?
C15_1 H15_1 0.9300 . ?
C16_1 N17_1 1.277(3) . ?
C16_1 H16_1 0.9300 . ?
N17_1 C18_1 1.421(3) . ?
C18_1 C23_1 1.394(3) . ?
C18_1 C19_1 1.400(3) . ?
C19_1 C20_1 1.382(3) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.387(3) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.394(3) . ?
C21_1 H21_1 0.9300 . ?
C22_1 C23_1 1.392(3) . ?
C22_1 C24_1 1.509(3) . ?
C23_1 H23_1 0.9300 . ?
C4_1 H4_1 0.9300 . ?
O1_2 C1_2 1.289(2) . ?
C1_2 O2_2 1.229(3) . ?
C1_2 C2_2 1.523(3) . ?
C2_2 C3_2 1.392(3) . ?
C2_2 C7_2 1.392(3) . ?
O3_2 C24_2 1.282(2) . ?
C3_2 C4_2 1.386(3) . ?
C3_2 H3_2 0.9300 . ?
O4_2 C24_2 1.234(3) . ?
C5_2 C6_2 1.384(3) . ?
C5_2 C4_2 1.389(3) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.400(3) . ?
C6_2 N8_2 1.419(3) . ?
C7_2 H7_2 0.9300 . ?
N8_2 C9_2 1.259(3) . ?
C9_2 C10_2 1.470(3) . ?
C9_2 H9_2 0.9300 . ?
C10_2 C11_2 1.382(3) . ?
C10_2 C15_2 1.404(3) . ?
C11_2 C12_2 1.400(3) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.400(3) . ?
C12_2 C16_2 1.461(3) . ?
C13_2 C14_2 1.381(3) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.383(3) . ?
C14_2 H14_2 0.9300 . ?
C15_2 H15_2 0.9300 . ?
C16_2 N17_2 1.275(3) . ?
C16_2 H16_2 0.9300 . ?
N17_2 C18_2 1.417(3) . ?
C18_2 C19_2 1.395(3) . ?
C18_2 C23_2 1.396(3) . ?
C19_2 C20_2 1.386(3) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.388(3) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.394(3) . ?
C21_2 H21_2 0.9300 . ?
C22_2 C23_2 1.383(3) . ?
C22_2 C24_2 1.513(3) . ?
C23_2 H23_2 0.9300 . ?
C4_2 H4_2 0.9300 . ?
N1_3 C6_3 1.331(3) . ?
N1_3 C2_3 1.335(3) . ?
C2_3 C3_3 1.383(3) . ?
C2_3 H2_3 0.9300 . ?
C3_3 C4_3 1.374(3) . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.381(3) . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.382(3) . ?
C5_3 H5_3 0.9300 . ?
C6_3 H6_3 0.9300 . ?
N1_4 C6_4 1.338(3) . ?
N1_4 C2_4 1.341(3) . ?
C2_4 C3_4 1.379(3) . ?
C2_4 H2_4 0.9300 . ?
C3_4 C4_4 1.378(3) . ?
C3_4 H3_4 0.9300 . ?
C4_4 C5_4 1.377(4) . ?
C4_4 H4_4 0.9300 . ?
C5_4 C6_4 1.385(3) . ?
C5_4 H5_4 0.9300 . ?
C6_4 H6_4 0.9300 . ?
N1_5 C6_5 1.338(3) . ?
N1_5 C2_5 1.341(3) . ?
C2_5 C3_5 1.382(3) . ?
C2_5 H2_5 0.9300 . ?
C3_5 C4_5 1.384(3) . ?
C3_5 H3_5 0.9300 . ?
C4_5 C5_5 1.380(3) . ?
C4_5 H4_5 0.9300 . ?
C5_5 C6_5 1.385(3) . ?
C5_5 H5_5 0.9300 . ?
C6_5 H6_5 0.9300 . ?
N1_6 C2_6 1.338(3) . ?
N1_6 C6_6 1.347(3) . ?
C2_6 C3_6 1.381(3) . ?
C2_6 H2_6 0.9300 . ?
C3_6 C4_6 1.389(3) . ?
C3_6 H3_6 0.9300 . ?
C4_6 C5_6 1.389(3) . ?
C4_6 H4_6 0.9300 . ?
C5_6 C6_6 1.379(3) . ?
C5_6 H5_6 0.9300 . ?
C6_6 H6_6 0.9300 . ?
N1_7 C2_7 1.344(3) . ?
N1_7 C6_7 1.346(3) . ?
C2_7 C3_7 1.390(3) . ?
C2_7 H2_7 0.9300 . ?
C3_7 C4_7 1.380(3) . ?
C3_7 H3_7 0.9300 . ?
C4_7 C5_7 1.388(4) . ?
C4_7 H4_7 0.9300 . ?
C5_7 C6_7 1.381(3) . ?
C5_7 H5_7 0.9300 . ?
C6_7 H6_7 0.9300 . ?
N1_8 C6_8 1.338(3) . ?
N1_8 C2_8 1.346(2) . ?
C2_8 C3_8 1.381(3) . ?
C2_8 H2_8 0.9300 . ?
C3_8 C4_8 1.390(3) . ?
C3_8 H3_8 0.9300 . ?
C4_8 C5_8 1.383(3) . ?
C4_8 H4_8 0.9300 . ?
C5_8 C6_8 1.388(3) . ?
C5_8 H5_8 0.9300 . ?
C6_8 H6_8 0.9300 . ?
N1_9 C6_9 1.312(3) . ?
N1_9 C2_9 1.348(4) . ?
C2_9 C3_9 1.378(4) . ?
C2_9 H2_9 0.9300 . ?
C3_9 C4_9 1.383(5) . ?
C3_9 H3_9 0.9300 . ?
C4_9 C5_9 1.358(4) . ?
C4_9 H4_9 0.9300 . ?
C5_9 C6_9 1.380(4) . ?
C5_9 H5_9 0.9300 . ?
C6_9 H6_9 0.9300 . ?

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
O1_2 Cu1 O1_1 179.24(6) . . ?
O1_2 Cu1 N1_5 91.36(7) . . ?
O1_1 Cu1 N1_5 89.02(7) . . ?
O1_2 Cu1 N1_4 88.77(7) . . ?
O1_1 Cu1 N1_4 90.80(7) . . ?
N1_5 Cu1 N1_4 174.89(7) . . ?
O1_2 Cu1 N1_3 89.20(7) . . ?
O1_1 Cu1 N1_3 91.45(7) . . ?
N1_5 Cu1 N1_3 92.28(7) . . ?
N1_4 Cu1 N1_3 92.83(7) . . ?
O3_2 Cu2 O3_1 178.42(5) . . ?
O3_2 Cu2 N1_7 89.70(7) . . ?
O3_1 Cu2 N1_7 88.79(7) . . ?
O3_2 Cu2 N1_8 88.56(7) . . ?
O3_1 Cu2 N1_8 93.00(7) . . ?
N1_7 Cu2 N1_8 172.24(7) . . ?
O3_2 Cu2 N1_6 89.24(6) . . ?
O3_1 Cu2 N1_6 90.38(6) . . ?
N1_7 Cu2 N1_6 92.82(7) . . ?
N1_8 Cu2 N1_6 94.72(7) . . ?
C1_1 O1_1 Cu1 108.37(13) . . ?
O2_1 C1_1 O1_1 123.61(19) . . ?
O2_1 C1_1 C2_1 119.48(19) . . ?
O1_1 C1_1 C2_1 116.91(18) . . ?
C7_1 C2_1 C3_1 119.86(19) . . ?
C7_1 C2_1 C1_1 119.21(19) . . ?
C3_1 C2_1 C1_1 120.93(19) . . ?
C24_1 O3_1 Cu2 110.55(12) . . ?
C4_1 C3_1 C2_1 119.7(2) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C4_1 C5_1 C6_1 120.3(2) . . ?
C4_1 C5_1 H5_1 119.8 . . ?
C6_1 C5_1 H5_1 119.8 . . ?
C7_1 C6_1 C5_1 119.1(2) . . ?
C7_1 C6_1 N8_1 123.71(19) . . ?
C5_1 C6_1 N8_1 117.18(19) . . ?
C6_1 C7_1 C2_1 120.7(2) . . ?
C6_1 C7_1 H7_1 119.6 . . ?
C2_1 C7_1 H7_1 119.6 . . ?
C9_1 N8_1 C6_1 119.36(18) . . ?
N8_1 C9_1 C10_1 121.88(19) . . ?
N8_1 C9_1 H9_1 119.1 . . ?
C10_1 C9_1 H9_1 119.1 . . ?
C11_1 C10_1 C15_1 119.3(2) . . ?
C11_1 C10_1 C9_1 120.49(18) . . ?
C15_1 C10_1 C9_1 120.12(19) . . ?
C10_1 C11_1 C12_1 120.75(18) . . ?
C10_1 C11_1 H11_1 119.6 . . ?
C12_1 C11_1 H11_1 119.6 . . ?
C11_1 C12_1 C13_1 119.02(19) . . ?
C11_1 C12_1 C16_1 122.79(18) . . ?
C13_1 C12_1 C16_1 118.04(19) . . ?
C14_1 C13_1 C12_1 120.7(2) . . ?
C14_1 C13_1 H13_1 119.6 . . ?
C12_1 C13_1 H13_1 119.6 . . ?
C15_1 C14_1 C13_1 119.95(19) . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C14_1 C15_1 C10_1 120.22(19) . . ?
C14_1 C15_1 H15_1 119.9 . . ?
C10_1 C15_1 H15_1 119.9 . . ?
N17_1 C16_1 C12_1 123.4(2) . . ?
N17_1 C16_1 H16_1 118.3 . . ?
C12_1 C16_1 H16_1 118.3 . . ?
C16_1 N17_1 C18_1 117.65(19) . . ?
C23_1 C18_1 C19_1 119.29(19) . . ?
C23_1 C18_1 N17_1 117.64(18) . . ?
C19_1 C18_1 N17_1 123.04(18) . . ?
C20_1 C19_1 C18_1 120.20(19) . . ?
C20_1 C19_1 H19_1 119.9 . . ?
C18_1 C19_1 H19_1 119.9 . . ?
C19_1 C20_1 C21_1 120.4(2) . . ?
C19_1 C20_1 H20_1 119.8 . . ?
C21_1 C20_1 H20_1 119.8 . . ?
C20_1 C21_1 C22_1 119.93(19) . . ?
C20_1 C21_1 H21_1 120.0 . . ?
C22_1 C21_1 H21_1 120.0 . . ?
C23_1 C22_1 C21_1 119.75(18) . . ?
C23_1 C22_1 C24_1 121.43(18) . . ?
C21_1 C22_1 C24_1 118.82(18) . . ?
C22_1 C23_1 C18_1 120.37(19) . . ?
C22_1 C23_1 H23_1 119.8 . . ?
C18_1 C23_1 H23_1 119.8 . . ?
O4_1 C24_1 O3_1 123.75(18) . . ?
O4_1 C24_1 C22_1 119.46(18) . . ?
O3_1 C24_1 C22_1 116.79(17) . . ?
C3_1 C4_1 C5_1 120.3(2) . . ?
C3_1 C4_1 H4_1 119.9 . . ?
C5_1 C4_1 H4_1 119.9 . . ?
C1_2 O1_2 Cu1 122.48(13) . . ?
O2_2 C1_2 O1_2 125.97(18) . . ?
O2_2 C1_2 C2_2 119.97(18) . . ?
O1_2 C1_2 C2_2 114.06(18) . . ?
C3_2 C2_2 C7_2 120.02(18) . . ?
C3_2 C2_2 C1_2 120.77(18) . . ?
C7_2 C2_2 C1_2 119.21(18) . . ?
C24_2 O3_2 Cu2 125.60(12) . . ?
C4_2 C3_2 C2_2 120.0(2) . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C6_2 C5_2 C4_2 120.82(19) . . ?
C6_2 C5_2 H5_2 119.6 . . ?
C4_2 C5_2 H5_2 119.6 . . ?
C5_2 C6_2 C7_2 119.26(19) . . ?
C5_2 C6_2 N8_2 115.10(18) . . ?
C7_2 C6_2 N8_2 125.62(19) . . ?
C2_2 C7_2 C6_2 120.01(19) . . ?
C2_2 C7_2 H7_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C9_2 N8_2 C6_2 122.50(18) . . ?
N8_2 C9_2 C10_2 120.85(19) . . ?
N8_2 C9_2 H9_2 119.6 . . ?
C10_2 C9_2 H9_2 119.6 . . ?
C11_2 C10_2 C15_2 118.81(18) . . ?
C11_2 C10_2 C9_2 121.55(18) . . ?
C15_2 C10_2 C9_2 119.54(19) . . ?
C10_2 C11_2 C12_2 121.35(18) . . ?
C10_2 C11_2 H11_2 119.3 . . ?
C12_2 C11_2 H11_2 119.3 . . ?
C13_2 C12_2 C11_2 118.98(19) . . ?
C13_2 C12_2 C16_2 122.66(18) . . ?
C11_2 C12_2 C16_2 118.35(17) . . ?
C14_2 C13_2 C12_2 119.76(19) . . ?
C14_2 C13_2 H13_2 120.1 . . ?
C12_2 C13_2 H13_2 120.1 . . ?
C13_2 C14_2 C15_2 120.93(18) . . ?
C13_2 C14_2 H14_2 119.5 . . ?
C15_2 C14_2 H14_2 119.5 . . ?
C14_2 C15_2 C10_2 120.14(19) . . ?
C14_2 C15_2 H15_2 119.9 . . ?
C10_2 C15_2 H15_2 119.9 . . ?
N17_2 C16_2 C12_2 123.57(18) . . ?
N17_2 C16_2 H16_2 118.2 . . ?
C12_2 C16_2 H16_2 118.2 . . ?
C16_2 N17_2 C18_2 117.42(17) . . ?
C19_2 C18_2 C23_2 118.69(19) . . ?
C19_2 C18_2 N17_2 118.24(17) . . ?
C23_2 C18_2 N17_2 123.07(18) . . ?
C20_2 C19_2 C18_2 120.22(19) . . ?
C20_2 C19_2 H19_2 119.9 . . ?
C18_2 C19_2 H19_2 119.9 . . ?
C19_2 C20_2 C21_2 120.6(2) . . ?
C19_2 C20_2 H20_2 119.7 . . ?
C21_2 C20_2 H20_2 119.7 . . ?
C20_2 C21_2 C22_2 119.7(2) . . ?
C20_2 C21_2 H21_2 120.1 . . ?
C22_2 C21_2 H21_2 120.1 . . ?
C23_2 C22_2 C21_2 119.48(18) . . ?
C23_2 C22_2 C24_2 119.50(18) . . ?
C21_2 C22_2 C24_2 121.00(18) . . ?
C22_2 C23_2 C18_2 121.28(18) . . ?
C22_2 C23_2 H23_2 119.4 . . ?
C18_2 C23_2 H23_2 119.4 . . ?
O4_2 C24_2 O3_2 125.82(18) . . ?
O4_2 C24_2 C22_2 120.14(18) . . ?
O3_2 C24_2 C22_2 114.05(17) . . ?
C3_2 C4_2 C5_2 119.9(2) . . ?
C3_2 C4_2 H4_2 120.1 . . ?
C5_2 C4_2 H4_2 120.1 . . ?
C6_3 N1_3 C2_3 116.92(19) . . ?
C6_3 N1_3 Cu1 119.62(15) . . ?
C2_3 N1_3 Cu1 123.45(14) . . ?
N1_3 C2_3 C3_3 123.4(2) . . ?
N1_3 C2_3 H2_3 118.3 . . ?
C3_3 C2_3 H2_3 118.3 . . ?
C4_3 C3_3 C2_3 119.0(2) . . ?
C4_3 C3_3 H3_3 120.5 . . ?
C2_3 C3_3 H3_3 120.5 . . ?
C3_3 C4_3 C5_3 118.3(2) . . ?
C3_3 C4_3 H4_3 120.9 . . ?
C5_3 C4_3 H4_3 120.9 . . ?
C4_3 C5_3 C6_3 118.9(2) . . ?
C4_3 C5_3 H5_3 120.6 . . ?
C6_3 C5_3 H5_3 120.6 . . ?
N1_3 C6_3 C5_3 123.5(2) . . ?
N1_3 C6_3 H6_3 118.3 . . ?
C5_3 C6_3 H6_3 118.3 . . ?
C6_4 N1_4 C2_4 117.82(19) . . ?
C6_4 N1_4 Cu1 119.42(15) . . ?
C2_4 N1_4 Cu1 122.74(14) . . ?
N1_4 C2_4 C3_4 122.7(2) . . ?
N1_4 C2_4 H2_4 118.7 . . ?
C3_4 C2_4 H2_4 118.7 . . ?
C4_4 C3_4 C2_4 119.3(2) . . ?
C4_4 C3_4 H3_4 120.4 . . ?
C2_4 C3_4 H3_4 120.4 . . ?
C5_4 C4_4 C3_4 118.4(2) . . ?
C5_4 C4_4 H4_4 120.8 . . ?
C3_4 C4_4 H4_4 120.8 . . ?
C4_4 C5_4 C6_4 119.3(2) . . ?
C4_4 C5_4 H5_4 120.4 . . ?
C6_4 C5_4 H5_4 120.4 . . ?
N1_4 C6_4 C5_4 122.5(2) . . ?
N1_4 C6_4 H6_4 118.7 . . ?
C5_4 C6_4 H6_4 118.7 . . ?
C6_5 N1_5 C2_5 117.87(18) . . ?
C6_5 N1_5 Cu1 122.68(14) . . ?
C2_5 N1_5 Cu1 119.37(15) . . ?
N1_5 C2_5 C3_5 122.9(2) . . ?
N1_5 C2_5 H2_5 118.6 . . ?
C3_5 C2_5 H2_5 118.6 . . ?
C2_5 C3_5 C4_5 119.3(2) . . ?
C2_5 C3_5 H3_5 120.4 . . ?
C4_5 C3_5 H3_5 120.4 . . ?
C5_5 C4_5 C3_5 117.8(2) . . ?
C5_5 C4_5 H4_5 121.1 . . ?
C3_5 C4_5 H4_5 121.1 . . ?
C4_5 C5_5 C6_5 119.9(2) . . ?
C4_5 C5_5 H5_5 120.1 . . ?
C6_5 C5_5 H5_5 120.1 . . ?
N1_5 C6_5 C5_5 122.28(19) . . ?
N1_5 C6_5 H6_5 118.9 . . ?
C5_5 C6_5 H6_5 118.9 . . ?
C2_6 N1_6 C6_6 117.09(18) . . ?
C2_6 N1_6 Cu2 122.03(14) . . ?
C6_6 N1_6 Cu2 120.42(13) . . ?
N1_6 C2_6 C3_6 123.7(2) . . ?
N1_6 C2_6 H2_6 118.1 . . ?
C3_6 C2_6 H2_6 118.1 . . ?
C2_6 C3_6 C4_6 118.5(2) . . ?
C2_6 C3_6 H3_6 120.7 . . ?
C4_6 C3_6 H3_6 120.7 . . ?
C5_6 C4_6 C3_6 118.5(2) . . ?
C5_6 C4_6 H4_6 120.7 . . ?
C3_6 C4_6 H4_6 120.7 . . ?
C6_6 C5_6 C4_6 118.9(2) . . ?
C6_6 C5_6 H5_6 120.5 . . ?
C4_6 C5_6 H5_6 120.5 . . ?
N1_6 C6_6 C5_6 123.19(19) . . ?
N1_6 C6_6 H6_6 118.4 . . ?
C5_6 C6_6 H6_6 118.4 . . ?
C2_7 N1_7 C6_7 118.41(18) . . ?
C2_7 N1_7 Cu2 119.75(15) . . ?
C6_7 N1_7 Cu2 121.81(14) . . ?
N1_7 C2_7 C3_7 122.1(2) . . ?
N1_7 C2_7 H2_7 118.9 . . ?
C3_7 C2_7 H2_7 118.9 . . ?
C4_7 C3_7 C2_7 119.2(2) . . ?
C4_7 C3_7 H3_7 120.4 . . ?
C2_7 C3_7 H3_7 120.4 . . ?
C3_7 C4_7 C5_7 118.7(2) . . ?
C3_7 C4_7 H4_7 120.7 . . ?
C5_7 C4_7 H4_7 120.7 . . ?
C6_7 C5_7 C4_7 119.2(2) . . ?
C6_7 C5_7 H5_7 120.4 . . ?
C4_7 C5_7 H5_7 120.4 . . ?
N1_7 C6_7 C5_7 122.4(2) . . ?
N1_7 C6_7 H6_7 118.8 . . ?
C5_7 C6_7 H6_7 118.8 . . ?
C6_8 N1_8 C2_8 117.76(17) . . ?
C6_8 N1_8 Cu2 123.19(13) . . ?
C2_8 N1_8 Cu2 119.05(13) . . ?
N1_8 C2_8 C3_8 123.05(18) . . ?
N1_8 C2_8 H2_8 118.5 . . ?
C3_8 C2_8 H2_8 118.5 . . ?
C2_8 C3_8 C4_8 118.94(19) . . ?
C2_8 C3_8 H3_8 120.5 . . ?
C4_8 C3_8 H3_8 120.5 . . ?
C5_8 C4_8 C3_8 118.24(19) . . ?
C5_8 C4_8 H4_8 120.9 . . ?
C3_8 C4_8 H4_8 120.9 . . ?
C4_8 C5_8 C6_8 119.39(19) . . ?
C4_8 C5_8 H5_8 120.3 . . ?
C6_8 C5_8 H5_8 120.3 . . ?
N1_8 C6_8 C5_8 122.61(19) . . ?
N1_8 C6_8 H6_8 118.7 . . ?
C5_8 C6_8 H6_8 118.7 . . ?
C6_9 N1_9 C2_9 116.3(2) . . ?
N1_9 C2_9 C3_9 123.0(3) . . ?
N1_9 C2_9 H2_9 118.5 . . ?
C3_9 C2_9 H2_9 118.5 . . ?
C2_9 C3_9 C4_9 119.2(3) . . ?
C2_9 C3_9 H3_9 120.4 . . ?
C4_9 C3_9 H3_9 120.4 . . ?
C5_9 C4_9 C3_9 117.9(3) . . ?
C5_9 C4_9 H4_9 121.0 . . ?
C3_9 C4_9 H4_9 121.0 . . ?
C4_9 C5_9 C6_9 119.2(3) . . ?
C4_9 C5_9 H5_9 120.4 . . ?
C6_9 C5_9 H5_9 120.4 . . ?
N1_9 C6_9 C5_9 124.4(3) . . ?
N1_9 C6_9 H6_9 117.8 . . ?
C5_9 C6_9 H6_9 117.8 . . ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_so_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2044792'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;University of Adelaide
Australia
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_so_a_sq             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.929 Why?
RESPONSE: due to geometry constraints of the endstation only a single omega sweep was able to be collected at the Australian Synchrotron MX2 beamline. The triclinic crystals were sensitive to solvent loss and a more complete data set could not be collected.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H84 Cu4 N12 O18'
_chemical_formula_weight         2068.01

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.682(3)
_cell_length_b                   15.055(3)
_cell_length_c                   16.110(3)
_cell_angle_alpha                70.99(3)
_cell_angle_beta                 74.36(3)
_cell_angle_gamma                71.24(3)
_cell_volume                     3133.4(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16244
_cell_measurement_theta_min      0.67
_cell_measurement_theta_max      14.97

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.728
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49244
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.360
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             14191
_reflns_number_gt                11916
_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       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_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)+(0.0881P)²+2.6460P] 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         14191
_refine_ls_number_parameters     634
_refine_ls_number_restraints     466
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1614
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.008 0.000 1181 253 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          '3.5 DMA molecules and 2 pyridine molecules'

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
Cu01 Cu 0.36769(2) 0.77015(2) 0.34037(2) 0.03113(9) Uani 1 1 d . U . . .
Cu02 Cu 0.28135(2) 0.95704(2) 0.27865(2) 0.03257(9) Uani 1 1 d . U . . .
C1_1 C 0.76440(19) 0.13765(17) 0.53135(17) 0.0344(5) Uani 1 1 d . U . . .
O1_1 O 0.77990(15) 0.06085(13) 0.59431(12) 0.0414(4) Uani 1 1 d . U . . .
C2_1 C 0.82530(18) 0.13301(17) 0.44145(17) 0.0338(5) Uani 1 1 d . U . . .
O2_1 O 0.70438(13) 0.21714(12) 0.53976(11) 0.0350(4) Uani 1 1 d . U . . .
C3_1 C 0.90650(19) 0.05514(18) 0.43476(18) 0.0368(5) Uani 1 1 d . U . . .
H3_1 H 0.919980 0.004818 0.485312 0.044 Uiso 1 1 calc R U . . .
O3_1 O 0.42831(14) 0.78035(13) 0.21502(12) 0.0383(4) Uani 1 1 d . U . . .
C4_1 C 0.9674(2) 0.05207(19) 0.35322(19) 0.0407(6) Uani 1 1 d . U . . .
H4_1 H 1.022890 0.000645 0.349453 0.049 Uiso 1 1 calc R U . . .
O4_1 O 0.35622(15) 0.93813(13) 0.16219(12) 0.0398(4) Uani 1 1 d . U . . .
C5_1 C 0.9464(2) 0.1252(2) 0.27700(19) 0.0428(6) Uani 1 1 d . U . . .
H5_1 H 0.987263 0.122096 0.222199 0.051 Uiso 1 1 calc R U . . .
C6_1 C 0.8642(2) 0.20331(18) 0.28213(18) 0.0382(5) Uani 1 1 d . U . . .
C7_1 C 0.80440(19) 0.20740(18) 0.36469(17) 0.0354(5) Uani 1 1 d . U . . .
H7_1 H 0.750156 0.259915 0.368933 0.043 Uiso 1 1 calc R U . . .
N8_1 N 0.83775(18) 0.28312(17) 0.20839(15) 0.0418(5) Uani 1 1 d . U . . .
C9_1 C 0.8729(2) 0.2748(2) 0.12981(19) 0.0434(6) Uani 1 1 d . U . . .
H9_1 H 0.915149 0.216156 0.121324 0.052 Uiso 1 1 calc R U . . .
C10_1 C 0.8487(2) 0.3557(2) 0.05108(18) 0.0414(6) Uani 1 1 d . U . . .
C11_1 C 0.7842(2) 0.4443(2) 0.06108(17) 0.0402(6) Uani 1 1 d . U . . .
H11_1 H 0.758349 0.453093 0.118106 0.048 Uiso 1 1 calc R U . . .
C12_1 C 0.7579(2) 0.5197(2) -0.01271(17) 0.0401(6) Uani 1 1 d . U . . .
C13_1 C 0.7970(2) 0.5054(2) -0.09831(19) 0.0475(7) Uani 1 1 d . U . . .
H13_1 H 0.779631 0.554866 -0.148252 0.057 Uiso 1 1 calc R U . . .
C14_1 C 0.8609(3) 0.4184(2) -0.1086(2) 0.0560(8) Uani 1 1 d . U . . .
H14_1 H 0.886236 0.409288 -0.165567 0.067 Uiso 1 1 calc R U . . .
C15_1 C 0.8883(3) 0.3435(2) -0.0342(2) 0.0520(7) Uani 1 1 d . U . . .
H15_1 H 0.932931 0.285623 -0.041958 0.062 Uiso 1 1 calc R U . . .
C16_1 C 0.6911(2) 0.6105(2) 0.00134(18) 0.0427(6) Uani 1 1 d . U . . .
H16_1 H 0.678156 0.621061 0.057632 0.051 Uiso 1 1 calc R U . . .
N17_1 N 0.64932(18) 0.67648(17) -0.05921(15) 0.0423(5) Uani 1 1 d . U . . .
C18_1 C 0.5814(2) 0.76107(19) -0.03953(17) 0.0378(5) Uani 1 1 d . U . . .
C19_1 C 0.5608(2) 0.8423(2) -0.11161(18) 0.0408(6) Uani 1 1 d . U . . .
H19_1 H 0.593829 0.839669 -0.169133 0.049 Uiso 1 1 calc R U . . .
C20_1 C 0.4921(2) 0.9264(2) -0.09809(18) 0.0438(6) Uani 1 1 d . U . . .
H20_1 H 0.479044 0.979716 -0.146613 0.053 Uiso 1 1 calc R U . . .
C21_1 C 0.4427(2) 0.93206(19) -0.01310(19) 0.0421(6) Uani 1 1 d . U . . .
H21_1 H 0.396259 0.988751 -0.004390 0.050 Uiso 1 1 calc R U . . .
C22_1 C 0.4630(2) 0.85175(18) 0.05988(17) 0.0361(5) Uani 1 1 d . U . . .
C23_1 C 0.5307(2) 0.76691(19) 0.04636(17) 0.0379(5) Uani 1 1 d . U . . .
H23_1 H 0.542640 0.713251 0.094835 0.046 Uiso 1 1 calc R U . . .
C24_1 C 0.41117(19) 0.85758(18) 0.15271(17) 0.0367(5) Uani 1 1 d . U . . .
C1_2 C 0.81768(19) 0.17981(17) 0.71440(17) 0.0346(5) Uani 1 1 d . U . . .
O1_2 O 0.81957(14) 0.09043(13) 0.73880(14) 0.0418(4) Uani 1 1 d . U . . .
C2_2 C 0.9044(2) 0.20445(18) 0.72437(18) 0.0378(5) Uani 1 1 d . U . . .
O2_2 O 0.75043(14) 0.24829(13) 0.68152(13) 0.0381(4) Uani 1 1 d . U . . .
C3_2 C 0.9783(2) 0.1318(2) 0.7644(2) 0.0526(8) Uani 1 1 d . U . . .
H3_2 H 0.971982 0.068435 0.788082 0.063 Uiso 1 1 calc R U . . .
O3_2 O 0.46663(13) 0.82278(12) 0.35670(13) 0.0372(4) Uani 1 1 d . U . . .
C4_2 C 1.0606(3) 0.1538(2) 0.7688(3) 0.0681(11) Uani 1 1 d . U . . .
H4_2 H 1.109374 0.105478 0.796225 0.082 Uiso 1 1 calc R U . . .
O4_2 O 0.39115(14) 0.98076(13) 0.30695(13) 0.0391(4) Uani 1 1 d . U . . .
C5_2 C 1.0709(2) 0.2480(2) 0.7323(2) 0.0521(8) Uani 1 1 d . U . . .
H5_2 H 1.127410 0.261964 0.734381 0.062 Uiso 1 1 calc R U . . .
C6_2 C 0.9978(2) 0.32143(18) 0.69292(18) 0.0369(5) Uani 1 1 d . U . . .
C7_2 C 0.9135(2) 0.29949(18) 0.69056(18) 0.0369(5) Uani 1 1 d . U . . .
H7_2 H 0.863036 0.348604 0.666253 0.044 Uiso 1 1 calc R U . . .
N8_2 N 1.01678(17) 0.41446(16) 0.65698(16) 0.0397(5) Uani 1 1 d . U . . .
C9_2 C 0.9550(2) 0.48497(19) 0.6200(2) 0.0430(6) Uani 1 1 d . U . . .
H9_2 H 0.896189 0.475375 0.618102 0.052 Uiso 1 1 calc R U . . .
C10_2 C 0.9718(2) 0.58248(18) 0.57923(18) 0.0384(6) Uani 1 1 d . U . . .
C11_2 C 0.8972(2) 0.65725(19) 0.54399(19) 0.0404(6) Uani 1 1 d . U . . .
H11_2 H 0.838299 0.644735 0.546480 0.048 Uiso 1 1 calc R U . . .
C12_2 C 0.9092(2) 0.75156(19) 0.50462(18) 0.0381(5) Uani 1 1 d . U . . .
C13_2 C 0.9988(2) 0.7684(2) 0.5000(2) 0.0434(6) Uani 1 1 d . U . . .
H13_2 H 1.008244 0.830444 0.473677 0.052 Uiso 1 1 calc R U . . .
C14_2 C 1.0739(2) 0.6931(2) 0.5344(2) 0.0479(7) Uani 1 1 d . U . . .
H14_2 H 1.133295 0.705007 0.531053 0.058 Uiso 1 1 calc R U . . .
C15_2 C 1.0609(2) 0.6005(2) 0.5736(2) 0.0430(6) Uani 1 1 d . U . . .
H15_2 H 1.111615 0.550238 0.596183 0.052 Uiso 1 1 calc R U . . .
C16_2 C 0.8304(2) 0.82974(19) 0.46613(18) 0.0409(6) Uani 1 1 d . U . . .
H16_2 H 0.842583 0.889400 0.432678 0.049 Uiso 1 1 calc R U . . .
N17_2 N 0.74625(17) 0.81767(16) 0.47750(16) 0.0400(5) Uani 1 1 d . U . . .
C18_2 C 0.6719(2) 0.89474(19) 0.43946(18) 0.0401(6) Uani 1 1 d . U . . .
C19_2 C 0.6588(2) 0.9923(2) 0.4359(2) 0.0475(7) Uani 1 1 d . U . . .
H19_2 H 0.701973 1.009471 0.457123 0.057 Uiso 1 1 calc R U . . .
C20_2 C 0.5815(3) 1.0628(2) 0.4008(2) 0.0544(8) Uani 1 1 d . U . . .
H20_2 H 0.572378 1.127292 0.399555 0.065 Uiso 1 1 calc R U . . .
C21_2 C 0.5177(2) 1.0386(2) 0.3677(2) 0.0472(7) Uani 1 1 d . U . . .
H21_2 H 0.467044 1.086750 0.342688 0.057 Uiso 1 1 calc R U . . .
C22_2 C 0.5299(2) 0.94129(18) 0.37200(17) 0.0366(5) Uani 1 1 d . U . . .
C23_2 C 0.6055(2) 0.87046(18) 0.40899(17) 0.0371(5) Uani 1 1 d . U . . .
H23_2 H 0.612146 0.805582 0.413547 0.044 Uiso 1 1 calc R U . . .
C24_2 C 0.45754(19) 0.91283(18) 0.34228(16) 0.0342(5) Uani 1 1 d . U . . .
O1_3 O 0.44707(16) 0.61746(13) 0.37351(14) 0.0462(5) Uani 1 1 d . U . . .
C2_3 C 0.4233(3) 0.5421(2) 0.4155(2) 0.0538(8) Uani 1 1 d . U . . .
C3_3 C 0.3311(4) 0.5423(3) 0.4789(3) 0.0739(12) Uani 1 1 d . U . . .
H3A_3 H 0.300227 0.606821 0.485966 0.111 Uiso 1 1 calc R U . . .
H3B_3 H 0.343586 0.498592 0.535578 0.111 Uiso 1 1 calc R U . . .
H3C_3 H 0.288723 0.521809 0.456913 0.111 Uiso 1 1 calc R U . . .
N4_3 N 0.4822(3) 0.45526(19) 0.4047(3) 0.0709(9) Uani 1 1 d . U . . .
C5_3 C 0.5696(3) 0.4525(3) 0.3384(5) 0.1089(19) Uani 1 1 d . U . . .
H5A_3 H 0.571923 0.412707 0.301444 0.163 Uiso 1 1 calc R U . . .
H5B_3 H 0.625611 0.425614 0.367050 0.163 Uiso 1 1 calc R U . . .
H5C_3 H 0.570036 0.517180 0.302113 0.163 Uiso 1 1 calc R U . . .
C6_3 C 0.4602(4) 0.3631(3) 0.4568(3) 0.0951(17) Uani 1 1 d . U . . .
H6A_3 H 0.506229 0.311492 0.433139 0.143 Uiso 1 1 calc R U . . .
H6B_3 H 0.395160 0.365131 0.453740 0.143 Uiso 1 1 calc R U . . .
H6C_3 H 0.464825 0.351788 0.517906 0.143 Uiso 1 1 calc R U . . .
N1_4 N 0.20764(16) 1.10855(15) 0.23302(14) 0.0350(4) Uani 1 1 d . U . . .
C2_4 C 0.1873(2) 1.1444(2) 0.1502(2) 0.0493(7) Uani 1 1 d . U . . .
H2_4 H 0.209971 1.104299 0.111629 0.059 Uiso 1 1 calc R U . . .
C3_4 C 0.1338(3) 1.2388(2) 0.1204(2) 0.0571(8) Uani 1 1 d . U . . .
H3_4 H 0.122197 1.262186 0.062220 0.069 Uiso 1 1 calc R U . . .
C4_4 C 0.0982(3) 1.2970(2) 0.1771(2) 0.0541(8) Uani 1 1 d . U . . .
H4_4 H 0.060766 1.360261 0.158537 0.065 Uiso 1 1 calc R U . . .
C5_4 C 0.1183(3) 1.2616(2) 0.2620(2) 0.0570(8) Uani 1 1 d . U . . .
H5_4 H 0.095050 1.300045 0.301985 0.068 Uiso 1 1 calc R U . . .
C6_4 C 0.1744(2) 1.1662(2) 0.2865(2) 0.0473(7) Uani 1 1 d . U . . .
H6_4 H 0.189091 1.142138 0.343644 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O3_1 1.9522(19) . ?
Cu01 O3_2 1.9720(18) . ?
Cu01 O2_1 1.9734(19) 2_666 ?
Cu01 O2_2 1.9779(18) 2_666 ?
Cu01 O1_3 2.177(2) . ?
Cu01 Cu02 2.6599(11) . ?
Cu02 O4_2 1.9511(18) . ?
Cu02 O1_2 1.9549(19) 2_666 ?
Cu02 O4_1 1.961(2) . ?
Cu02 O1_1 1.968(2) 2_666 ?
Cu02 N1_4 2.159(2) . ?
C1_1 O2_1 1.261(3) . ?
C1_1 O1_1 1.268(3) . ?
C1_1 C2_1 1.493(4) . ?
C2_1 C3_1 1.386(4) . ?
C2_1 C7_1 1.400(3) . ?
C3_1 C4_1 1.381(4) . ?
C3_1 H3_1 0.9300 . ?
O3_1 C24_1 1.269(3) . ?
C4_1 C5_1 1.385(4) . ?
C4_1 H4_1 0.9300 . ?
O4_1 C24_1 1.253(3) . ?
C5_1 C6_1 1.394(4) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.390(4) . ?
C6_1 N8_1 1.423(3) . ?
C7_1 H7_1 0.9300 . ?
N8_1 C9_1 1.262(4) . ?
C9_1 C10_1 1.475(4) . ?
C9_1 H9_1 0.9300 . ?
C10_1 C15_1 1.388(4) . ?
C10_1 C11_1 1.395(4) . ?
C11_1 C12_1 1.392(3) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.401(4) . ?
C12_1 C16_1 1.450(4) . ?
C13_1 C14_1 1.375(5) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.398(4) . ?
C14_1 H14_1 0.9300 . ?
C15_1 H15_1 0.9300 . ?
C16_1 N17_1 1.270(3) . ?
C16_1 H16_1 0.9300 . ?
N17_1 C18_1 1.412(4) . ?
C18_1 C23_1 1.399(4) . ?
C18_1 C19_1 1.401(3) . ?
C19_1 C20_1 1.381(4) . ?
C19_1 H19_1 0.9300 . ?
C20_1 C21_1 1.382(4) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.401(3) . ?
C21_1 H21_1 0.9300 . ?
C22_1 C23_1 1.384(4) . ?
C22_1 C24_1 1.501(4) . ?
C23_1 H23_1 0.9300 . ?
C1_2 O2_2 1.261(3) . ?
C1_2 O1_2 1.266(3) . ?
C1_2 C2_2 1.496(3) . ?
C2_2 C7_2 1.392(3) . ?
C2_2 C3_2 1.394(4) . ?
C3_2 C4_2 1.376(4) . ?
C3_2 H3_2 0.9300 . ?
O3_2 C24_2 1.267(3) . ?
C4_2 C5_2 1.387(4) . ?
C4_2 H4_2 0.9300 . ?
O4_2 C24_2 1.264(3) . ?
C5_2 C6_2 1.387(4) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.393(3) . ?
C6_2 N8_2 1.418(3) . ?
C7_2 H7_2 0.9300 . ?
N8_2 C9_2 1.251(4) . ?
C9_2 C10_2 1.471(3) . ?
C9_2 H9_2 0.9300 . ?
C10_2 C11_2 1.385(4) . ?
C10_2 C15_2 1.392(4) . ?
C11_2 C12_2 1.401(3) . ?
C11_2 H11_2 0.9300 . ?
C12_2 C13_2 1.397(4) . ?
C12_2 C16_2 1.464(4) . ?
C13_2 C14_2 1.386(4) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.383(4) . ?
C14_2 H14_2 0.9300 . ?
C15_2 H15_2 0.9300 . ?
C16_2 N17_2 1.263(3) . ?
C16_2 H16_2 0.9300 . ?
N17_2 C18_2 1.413(3) . ?
C18_2 C23_2 1.388(4) . ?
C18_2 C19_2 1.402(4) . ?
C19_2 C20_2 1.384(4) . ?
C19_2 H19_2 0.9300 . ?
C20_2 C21_2 1.383(4) . ?
C20_2 H20_2 0.9300 . ?
C21_2 C22_2 1.399(4) . ?
C21_2 H21_2 0.9300 . ?
C22_2 C23_2 1.381(4) . ?
C22_2 C24_2 1.497(3) . ?
C23_2 H23_2 0.9300 . ?
O1_3 C2_3 1.223(4) . ?
C2_3 N4_3 1.351(4) . ?
C2_3 C3_3 1.459(6) . ?
C3_3 H3A_3 0.9600 . ?
C3_3 H3B_3 0.9600 . ?
C3_3 H3C_3 0.9600 . ?
N4_3 C5_3 1.431(7) . ?
N4_3 C6_3 1.455(5) . ?
C5_3 H5A_3 0.9600 . ?
C5_3 H5B_3 0.9600 . ?
C5_3 H5C_3 0.9600 . ?
C6_3 H6A_3 0.9600 . ?
C6_3 H6B_3 0.9600 . ?
C6_3 H6C_3 0.9600 . ?
N1_4 C6_4 1.312(4) . ?
N1_4 C2_4 1.342(4) . ?
C2_4 C3_4 1.381(4) . ?
C2_4 H2_4 0.9300 . ?
C3_4 C4_4 1.358(5) . ?
C3_4 H3_4 0.9300 . ?
C4_4 C5_4 1.371(5) . ?
C4_4 H4_4 0.9300 . ?
C5_4 C6_4 1.394(4) . ?
C5_4 H5_4 0.9300 . ?
C6_4 H6_4 0.9300 . ?

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
O3_1 Cu01 O3_2 90.80(8) . . ?
O3_1 Cu01 O2_1 170.51(7) . 2_666 ?
O3_2 Cu01 O2_1 87.97(8) . 2_666 ?
O3_1 Cu01 O2_2 90.21(8) . 2_666 ?
O3_2 Cu01 O2_2 165.68(8) . 2_666 ?
O2_1 Cu01 O2_2 88.69(8) 2_666 2_666 ?
O3_1 Cu01 O1_3 89.47(9) . . ?
O3_2 Cu01 O1_3 97.12(8) . . ?
O2_1 Cu01 O1_3 100.01(8) 2_666 . ?
O2_2 Cu01 O1_3 97.18(8) 2_666 . ?
O3_1 Cu01 Cu02 83.31(7) . . ?
O3_2 Cu01 Cu02 83.18(6) . . ?
O2_1 Cu01 Cu02 87.20(6) 2_666 . ?
O2_2 Cu01 Cu02 82.75(6) 2_666 . ?
O1_3 Cu01 Cu02 172.78(6) . . ?
O4_2 Cu02 O1_2 169.95(7) . 2_666 ?
O4_2 Cu02 O4_1 92.20(9) . . ?
O1_2 Cu02 O4_1 88.29(9) 2_666 . ?
O4_2 Cu02 O1_1 88.19(9) . 2_666 ?
O1_2 Cu02 O1_1 88.76(9) 2_666 2_666 ?
O4_1 Cu02 O1_1 165.04(8) . 2_666 ?
O4_2 Cu02 N1_4 95.54(8) . . ?
O1_2 Cu02 N1_4 94.35(8) 2_666 . ?
O4_1 Cu02 N1_4 97.48(9) . . ?
O1_1 Cu02 N1_4 97.37(9) 2_666 . ?
O4_2 Cu02 Cu01 84.86(6) . . ?
O1_2 Cu02 Cu01 85.20(6) 2_666 . ?
O4_1 Cu02 Cu01 84.50(6) . . ?
O1_1 Cu02 Cu01 80.64(7) 2_666 . ?
N1_4 Cu02 Cu01 177.96(6) . . ?
O2_1 C1_1 O1_1 125.1(2) . . ?
O2_1 C1_1 C2_1 118.4(2) . . ?
O1_1 C1_1 C2_1 116.5(2) . . ?
C1_1 O1_1 Cu02 127.42(18) . 2_666 ?
C3_1 C2_1 C7_1 119.5(2) . . ?
C3_1 C2_1 C1_1 119.0(2) . . ?
C7_1 C2_1 C1_1 121.4(2) . . ?
C1_1 O2_1 Cu01 119.51(16) . 2_666 ?
C4_1 C3_1 C2_1 120.2(2) . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C24_1 O3_1 Cu01 123.93(18) . . ?
C3_1 C4_1 C5_1 120.4(3) . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C24_1 O4_1 Cu02 122.45(17) . . ?
C4_1 C5_1 C6_1 120.3(3) . . ?
C4_1 C5_1 H5_1 119.9 . . ?
C6_1 C5_1 H5_1 119.9 . . ?
C7_1 C6_1 C5_1 119.2(2) . . ?
C7_1 C6_1 N8_1 116.2(2) . . ?
C5_1 C6_1 N8_1 124.6(3) . . ?
C6_1 C7_1 C2_1 120.4(2) . . ?
C6_1 C7_1 H7_1 119.8 . . ?
C2_1 C7_1 H7_1 119.8 . . ?
C9_1 N8_1 C6_1 119.7(2) . . ?
N8_1 C9_1 C10_1 121.8(3) . . ?
N8_1 C9_1 H9_1 119.1 . . ?
C10_1 C9_1 H9_1 119.1 . . ?
C15_1 C10_1 C11_1 119.1(2) . . ?
C15_1 C10_1 C9_1 120.1(3) . . ?
C11_1 C10_1 C9_1 120.8(3) . . ?
C12_1 C11_1 C10_1 121.2(3) . . ?
C12_1 C11_1 H11_1 119.4 . . ?
C10_1 C11_1 H11_1 119.4 . . ?
C11_1 C12_1 C13_1 118.9(3) . . ?
C11_1 C12_1 C16_1 119.0(3) . . ?
C13_1 C12_1 C16_1 122.1(2) . . ?
C14_1 C13_1 C12_1 120.1(3) . . ?
C14_1 C13_1 H13_1 119.9 . . ?
C12_1 C13_1 H13_1 119.9 . . ?
C13_1 C14_1 C15_1 120.7(3) . . ?
C13_1 C14_1 H14_1 119.7 . . ?
C15_1 C14_1 H14_1 119.7 . . ?
C10_1 C15_1 C14_1 119.9(3) . . ?
C10_1 C15_1 H15_1 120.0 . . ?
C14_1 C15_1 H15_1 120.0 . . ?
N17_1 C16_1 C12_1 123.4(3) . . ?
N17_1 C16_1 H16_1 118.3 . . ?
C12_1 C16_1 H16_1 118.3 . . ?
C16_1 N17_1 C18_1 120.3(2) . . ?
C23_1 C18_1 C19_1 118.6(3) . . ?
C23_1 C18_1 N17_1 124.1(2) . . ?
C19_1 C18_1 N17_1 117.3(2) . . ?
C20_1 C19_1 C18_1 120.7(3) . . ?
C20_1 C19_1 H19_1 119.7 . . ?
C18_1 C19_1 H19_1 119.7 . . ?
C19_1 C20_1 C21_1 120.6(2) . . ?
C19_1 C20_1 H20_1 119.7 . . ?
C21_1 C20_1 H20_1 119.7 . . ?
C20_1 C21_1 C22_1 119.5(3) . . ?
C20_1 C21_1 H21_1 120.2 . . ?
C22_1 C21_1 H21_1 120.2 . . ?
C23_1 C22_1 C21_1 120.0(3) . . ?
C23_1 C22_1 C24_1 119.9(2) . . ?
C21_1 C22_1 C24_1 120.1(2) . . ?
C22_1 C23_1 C18_1 120.7(2) . . ?
C22_1 C23_1 H23_1 119.7 . . ?
C18_1 C23_1 H23_1 119.7 . . ?
O4_1 C24_1 O3_1 125.8(3) . . ?
O4_1 C24_1 C22_1 117.5(2) . . ?
O3_1 C24_1 C22_1 116.7(2) . . ?
O2_2 C1_2 O1_2 125.7(2) . . ?
O2_2 C1_2 C2_2 118.2(2) . . ?
O1_2 C1_2 C2_2 116.2(2) . . ?
C1_2 O1_2 Cu02 122.16(17) . 2_666 ?
C7_2 C2_2 C3_2 119.7(2) . . ?
C7_2 C2_2 C1_2 120.1(2) . . ?
C3_2 C2_2 C1_2 120.2(2) . . ?
C1_2 O2_2 Cu01 124.07(16) . 2_666 ?
C4_2 C3_2 C2_2 120.0(3) . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C24_2 O3_2 Cu01 123.37(17) . . ?
C3_2 C4_2 C5_2 120.2(3) . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C24_2 O4_2 Cu02 122.60(16) . . ?
C6_2 C5_2 C4_2 120.6(3) . . ?
C6_2 C5_2 H5_2 119.7 . . ?
C4_2 C5_2 H5_2 119.7 . . ?
C5_2 C6_2 C7_2 119.1(2) . . ?
C5_2 C6_2 N8_2 115.8(2) . . ?
C7_2 C6_2 N8_2 125.1(2) . . ?
C2_2 C7_2 C6_2 120.4(2) . . ?
C2_2 C7_2 H7_2 119.8 . . ?
C6_2 C7_2 H7_2 119.8 . . ?
C9_2 N8_2 C6_2 120.2(2) . . ?
N8_2 C9_2 C10_2 122.6(2) . . ?
N8_2 C9_2 H9_2 118.7 . . ?
C10_2 C9_2 H9_2 118.7 . . ?
C11_2 C10_2 C15_2 119.7(2) . . ?
C11_2 C10_2 C9_2 118.4(2) . . ?
C15_2 C10_2 C9_2 121.8(2) . . ?
C10_2 C11_2 C12_2 120.8(2) . . ?
C10_2 C11_2 H11_2 119.6 . . ?
C12_2 C11_2 H11_2 119.6 . . ?
C13_2 C12_2 C11_2 118.7(2) . . ?
C13_2 C12_2 C16_2 120.9(2) . . ?
C11_2 C12_2 C16_2 120.4(2) . . ?
C14_2 C13_2 C12_2 120.4(2) . . ?
C14_2 C13_2 H13_2 119.8 . . ?
C12_2 C13_2 H13_2 119.8 . . ?
C15_2 C14_2 C13_2 120.4(3) . . ?
C15_2 C14_2 H14_2 119.8 . . ?
C13_2 C14_2 H14_2 119.8 . . ?
C14_2 C15_2 C10_2 120.1(3) . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C10_2 C15_2 H15_2 120.0 . . ?
N17_2 C16_2 C12_2 121.2(2) . . ?
N17_2 C16_2 H16_2 119.4 . . ?
C12_2 C16_2 H16_2 119.4 . . ?
C16_2 N17_2 C18_2 119.7(2) . . ?
C23_2 C18_2 C19_2 119.1(2) . . ?
C23_2 C18_2 N17_2 117.2(2) . . ?
C19_2 C18_2 N17_2 123.5(2) . . ?
C20_2 C19_2 C18_2 119.8(3) . . ?
C20_2 C19_2 H19_2 120.1 . . ?
C18_2 C19_2 H19_2 120.1 . . ?
C21_2 C20_2 C19_2 120.8(3) . . ?
C21_2 C20_2 H20_2 119.6 . . ?
C19_2 C20_2 H20_2 119.6 . . ?
C20_2 C21_2 C22_2 119.5(3) . . ?
C20_2 C21_2 H21_2 120.2 . . ?
C22_2 C21_2 H21_2 120.2 . . ?
C23_2 C22_2 C21_2 119.8(2) . . ?
C23_2 C22_2 C24_2 119.8(2) . . ?
C21_2 C22_2 C24_2 120.3(2) . . ?
C22_2 C23_2 C18_2 120.9(2) . . ?
C22_2 C23_2 H23_2 119.5 . . ?
C18_2 C23_2 H23_2 119.5 . . ?
O4_2 C24_2 O3_2 125.6(2) . . ?
O4_2 C24_2 C22_2 117.1(2) . . ?
O3_2 C24_2 C22_2 117.2(2) . . ?
C2_3 O1_3 Cu01 134.1(2) . . ?
O1_3 C2_3 N4_3 120.8(4) . . ?
O1_3 C2_3 C3_3 121.5(3) . . ?
N4_3 C2_3 C3_3 117.7(3) . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 N4_3 C5_3 119.4(3) . . ?
C2_3 N4_3 C6_3 123.0(4) . . ?
C5_3 N4_3 C6_3 117.6(4) . . ?
N4_3 C5_3 H5A_3 109.5 . . ?
N4_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
N4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
N4_3 C6_3 H6A_3 109.5 . . ?
N4_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
N4_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C6_4 N1_4 C2_4 117.9(2) . . ?
C6_4 N1_4 Cu02 121.77(18) . . ?
C2_4 N1_4 Cu02 120.1(2) . . ?
N1_4 C2_4 C3_4 122.2(3) . . ?
N1_4 C2_4 H2_4 118.9 . . ?
C3_4 C2_4 H2_4 118.9 . . ?
C4_4 C3_4 C2_4 119.3(3) . . ?
C4_4 C3_4 H3_4 120.4 . . ?
C2_4 C3_4 H3_4 120.4 . . ?
C3_4 C4_4 C5_4 119.3(3) . . ?
C3_4 C4_4 H4_4 120.4 . . ?
C5_4 C4_4 H4_4 120.4 . . ?
C4_4 C5_4 C6_4 118.0(3) . . ?
C4_4 C5_4 H5_4 121.0 . . ?
C6_4 C5_4 H5_4 121.0 . . ?
N1_4 C6_4 C5_4 123.3(3) . . ?
N1_4 C6_4 H6_4 118.3 . . ?
C5_4 C6_4 H6_4 118.3 . . ?

_refine_diff_density_max         0.827
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.073



