# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

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

data_Boc_Cu4L4
_database_code_depnum_ccdc_archive 'CCDC 2013270'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;University of Adelaide 
Australia
;
_audit_update_record             
;
2020-06-30 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Boc_Cu4L4           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.921 Why?
RESPONSE: Due to geometry constraints of the endstation only a single omega sweep was able to be collected at the Australian Synchrotron MX1 beamline. The triclinic crystals were sensitive to solvent loss and a more complete data set could not be collected
;
# Added during the CSD deposition process: Tuesday 30 June 2020 11:52 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        CBoc
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H100 Cu4 N8 O28'
_chemical_formula_weight         2356.23

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                   19.294(4)
_cell_length_b                   19.413(4)
_cell_length_c                   23.421(5)
_cell_angle_alpha                72.20(3)
_cell_angle_beta                 86.15(3)
_cell_angle_gamma                65.93(3)
_cell_volume                     7609(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36618
_cell_measurement_theta_min      0.68
_cell_measurement_theta_max      22.25

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_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            42606
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.915
_diffrn_reflns_theta_max         23.816
_diffrn_reflns_theta_full        23.816
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             21524
_reflns_number_gt                15094
_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          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²+9.3601P] 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         21524
_refine_ls_number_parameters     1456
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37253(3) 0.68691(3) 0.57010(3) 0.03972(16) Uani 1 1 d . U . . .
Cu2 Cu -0.23484(3) 1.20053(3) 0.45170(3) 0.04057(16) Uani 1 1 d . U . . .
Cu3 Cu 0.65150(4) -0.15135(3) 1.30065(3) 0.04069(16) Uani 1 1 d . U . . .
Cu4 Cu 0.40413(4) 0.09975(3) 0.80995(3) 0.04024(16) Uani 1 1 d . U . . .
O1_1 O 0.7486(2) -0.1812(2) 1.26322(17) 0.0552(10) Uani 1 1 d . U . . .
N1_1 N 0.8200(3) -0.1760(3) 0.9258(2) 0.0682(14) Uani 1 1 d . U . . .
H1A_1 H 0.782553 -0.142241 0.900284 0.082 Uiso 1 1 calc R U . . .
H1B_1 H 0.819271 -0.175006 0.962248 0.082 Uiso 1 1 calc R U . . .
C1_1 C 0.7549(3) -0.1808(3) 1.2090(3) 0.0498(14) Uani 1 1 d . U . . .
O2_1 O 0.7009(2) -0.1528(2) 1.16944(16) 0.0478(9) Uani 1 1 d . U . . .
N2_1 N 1.0679(3) -0.4100(3) 0.8597(2) 0.0561(12) Uani 1 1 d . U . . .
H2_1 H 1.104450 -0.438829 0.887032 0.067 Uiso 1 1 calc R U . . .
C2_1 C 0.8345(3) -0.2195(3) 1.1907(3) 0.0523(14) Uani 1 1 d . U . . .
O3_1 O 0.5003(2) 0.05435(19) 0.77229(15) 0.0445(8) Uani 1 1 d . U . . .
C3_1 C 0.8955(3) -0.2450(4) 1.2311(3) 0.0643(16) Uani 1 1 d . U . . .
H3_1 H 0.887511 -0.239546 1.269409 0.077 Uiso 1 1 calc R U . . .
O4_1 O 0.4543(2) 0.1135(2) 0.67585(16) 0.0484(9) Uani 1 1 d . U . . .
C4_1 C 0.9691(4) -0.2788(5) 1.2137(3) 0.081(2) Uani 1 1 d . U . . .
H4_1 H 1.010464 -0.294907 1.240237 0.097 Uiso 1 1 calc R U . . .
O5_1 O 1.0366(3) -0.3890(3) 0.7614(2) 0.0915(17) Uani 1 1 d . U . . .
C5_1 C 0.9812(4) -0.2886(4) 1.1580(3) 0.0698(18) Uani 1 1 d . U . . .
H5_1 H 1.030619 -0.312041 1.147026 0.084 Uiso 1 1 calc R U . . .
O6_1 O 1.1383(2) -0.4963(2) 0.81391(19) 0.0669(11) Uani 1 1 d . U . . .
C6_1 C 0.9200(3) -0.2636(3) 1.1177(3) 0.0571(15) Uani 1 1 d . U . . .
C7_1 C 0.8461(3) -0.2280(3) 1.1342(3) 0.0503(13) Uani 1 1 d . U . . .
H7_1 H 0.804813 -0.210067 1.107144 0.060 Uiso 1 1 calc R U . . .
C8_1 C 0.9315(3) -0.2748(3) 1.0587(3) 0.0570(15) Uani 1 1 d . U . . .
C9_1 C 0.9389(3) -0.2836(3) 1.0103(3) 0.0561(14) Uani 1 1 d . U . . .
C10_1 C 0.9417(3) -0.2880(3) 0.9499(3) 0.0534(14) Uani 1 1 d . U . . .
C11_1 C 0.8813(3) -0.2321(3) 0.9080(3) 0.0555(14) Uani 1 1 d . U . . .
C12_1 C 0.8840(3) -0.2352(3) 0.8492(3) 0.0526(14) Uani 1 1 d . U . . .
C13_1 C 0.9460(3) -0.2928(3) 0.8321(3) 0.0529(14) Uani 1 1 d . U . . .
H13_1 H 0.947624 -0.293559 0.792534 0.064 Uiso 1 1 calc R U . . .
C14_1 C 1.0050(3) -0.3489(3) 0.8741(3) 0.0515(14) Uani 1 1 d . U . . .
C15_1 C 1.0030(3) -0.3462(3) 0.9328(3) 0.0527(14) Uani 1 1 d . U . . .
H15_1 H 1.042628 -0.383289 0.960883 0.063 Uiso 1 1 calc R U . . .
C16_1 C 1.0764(4) -0.4277(4) 0.8077(3) 0.0666(17) Uani 1 1 d . U . . .
C17_1 C 1.1612(4) -0.5304(4) 0.7640(3) 0.0636(17) Uani 1 1 d . U . . .
C18_1 C 1.0989(4) -0.5451(5) 0.7429(4) 0.088(2) Uani 1 1 d . U . . .
H18A_1 H 1.056025 -0.495598 0.726892 0.133 Uiso 1 1 calc R U . . .
H18B_1 H 1.084184 -0.578759 0.776001 0.133 Uiso 1 1 calc R U . . .
H18C_1 H 1.116405 -0.570409 0.712158 0.133 Uiso 1 1 calc R U . . .
C19_1 C 1.1890(5) -0.4761(4) 0.7161(3) 0.091(2) Uani 1 1 d . U . . .
H19A_1 H 1.209600 -0.499796 0.684821 0.137 Uiso 1 1 calc R U . . .
H19B_1 H 1.227723 -0.468483 0.733741 0.137 Uiso 1 1 calc R U . . .
H19C_1 H 1.147219 -0.425910 0.699374 0.137 Uiso 1 1 calc R U . . .
C20_1 C 1.2264(4) -0.6092(4) 0.7941(4) 0.084(2) Uani 1 1 d . U . . .
H20A_1 H 1.244228 -0.638952 0.766048 0.126 Uiso 1 1 calc R U . . .
H20B_1 H 1.208992 -0.638598 0.828308 0.126 Uiso 1 1 calc R U . . .
H20C_1 H 1.267144 -0.599879 0.806850 0.126 Uiso 1 1 calc R U . . .
C21_1 C 0.8257(3) -0.1765(3) 0.8047(3) 0.0559(15) Uani 1 1 d . U . . .
C22_1 C 0.7748(3) -0.1269(3) 0.7682(3) 0.0552(14) Uani 1 1 d . U . . .
C23_1 C 0.7150(3) -0.0701(3) 0.7234(3) 0.0560(15) Uani 1 1 d . U . . .
C24_1 C 0.7285(4) -0.0554(5) 0.6625(3) 0.084(2) Uani 1 1 d . U . . .
H24_1 H 0.776272 -0.082612 0.650578 0.100 Uiso 1 1 calc R U . . .
C25_1 C 0.6712(4) -0.0008(5) 0.6202(3) 0.091(2) Uani 1 1 d . U . . .
H25_1 H 0.680489 0.009660 0.579619 0.109 Uiso 1 1 calc R U . . .
C26_1 C 0.5986(4) 0.0395(4) 0.6378(3) 0.0726(19) Uani 1 1 d . U . . .
H26_1 H 0.559548 0.075581 0.608882 0.087 Uiso 1 1 calc R U . . .
C27_1 C 0.5854(3) 0.0256(3) 0.6972(2) 0.0461(13) Uani 1 1 d . U . . .
C28_1 C 0.6434(3) -0.0285(3) 0.7399(3) 0.0472(13) Uani 1 1 d . U . . .
H28_1 H 0.634226 -0.037094 0.780418 0.057 Uiso 1 1 calc R U . . .
C29_1 C 0.5078(3) 0.0673(3) 0.7175(3) 0.0442(13) Uani 1 1 d . U . . .
O1_2 O 0.6456(2) -0.04475(19) 1.28467(16) 0.0501(9) Uani 1 1 d . U . . .
N1_2 N 0.5336(3) 0.3138(3) 0.9661(2) 0.0632(14) Uani 1 1 d . U . . .
H1A_2 H 0.542570 0.277912 1.000428 0.076 Uiso 1 1 calc R U . . .
H1B_2 H 0.514033 0.309549 0.936122 0.076 Uiso 1 1 calc R U . . .
C1_2 C 0.6305(3) 0.0050(3) 1.2324(2) 0.0445(12) Uani 1 1 d . U . . .
O2_2 O 0.6131(2) -0.00533(19) 1.18550(15) 0.0450(8) Uani 1 1 d . U . . .
N2_2 N 0.6004(3) 0.5769(3) 0.9421(2) 0.0626(14) Uani 1 1 d . U . . .
H2_2 H 0.609887 0.581896 0.975589 0.075 Uiso 1 1 calc R U . . .
C2_2 C 0.6360(3) 0.0815(3) 1.2268(2) 0.0496(13) Uani 1 1 d . U . . .
O3_2 O 0.4146(2) 0.20034(19) 0.79083(16) 0.0446(8) Uani 1 1 d . U . . .
C3_2 C 0.6550(4) 0.0945(4) 1.2759(3) 0.073(2) Uani 1 1 d . U . . .
H3_2 H 0.662105 0.056602 1.313239 0.088 Uiso 1 1 calc R U . . .
O4_2 O 0.3546(2) 0.24983(19) 0.69956(17) 0.0513(9) Uani 1 1 d . U . . .
C4_2 C 0.6641(5) 0.1632(4) 1.2718(3) 0.088(2) Uani 1 1 d . U . . .
H4_2 H 0.678634 0.170818 1.305663 0.105 Uiso 1 1 calc R U . . .
O5_2 O 0.5877(4) 0.6376(3) 0.8412(2) 0.113(2) Uani 1 1 d . U . . .
C5_2 C 0.6508(5) 0.2208(4) 1.2156(3) 0.080(2) Uani 1 1 d . U . . .
H5_2 H 0.657047 0.266974 1.211969 0.096 Uiso 1 1 calc R U . . .
O6_2 O 0.6220(3) 0.6840(3) 0.9061(2) 0.0942(17) Uani 1 1 d . U . . .
C6_2 C 0.6286(4) 0.2098(3) 1.1656(2) 0.0537(14) Uani 1 1 d . U . . .
C7_2 C 0.6225(3) 0.1395(3) 1.1713(2) 0.0472(13) Uani 1 1 d . U . . .
H7_2 H 0.609114 0.130870 1.137538 0.057 Uiso 1 1 calc R U . . .
C8_2 C 0.6132(3) 0.2710(3) 1.1086(3) 0.0551(15) Uani 1 1 d . U . . .
C9_2 C 0.6002(3) 0.3243(3) 1.0639(3) 0.0535(14) Uani 1 1 d . U . . .
C10_2 C 0.5825(3) 0.3868(3) 1.0074(2) 0.0520(14) Uani 1 1 d . U . . .
C11_2 C 0.5506(3) 0.3786(3) 0.9592(3) 0.0534(14) Uani 1 1 d . U . . .
C12_2 C 0.5355(3) 0.4389(3) 0.9027(2) 0.0504(14) Uani 1 1 d . U . . .
C13_2 C 0.5509(3) 0.5046(3) 0.8977(3) 0.0556(15) Uani 1 1 d . U . . .
H13_2 H 0.538656 0.544942 0.861222 0.067 Uiso 1 1 calc R U . . .
C14_2 C 0.5836(3) 0.5120(3) 0.9449(3) 0.0529(14) Uani 1 1 d . U . . .
C15_2 C 0.5997(3) 0.4521(3) 0.9996(3) 0.0528(14) Uani 1 1 d . U . . .
H15_2 H 0.622582 0.455641 1.031667 0.063 Uiso 1 1 calc R U . . .
C16_2 C 0.6030(4) 0.6325(4) 0.8908(3) 0.073(2) Uani 1 1 d . U . . .
C17_2 C 0.6408(5) 0.7443(4) 0.8616(3) 0.077(2) Uani 1 1 d . U . . .
C18_2 C 0.7060(8) 0.7032(7) 0.8287(7) 0.186(6) Uani 1 1 d . U . . .
H18A_2 H 0.727107 0.739687 0.806280 0.279 Uiso 1 1 calc R U . . .
H18B_2 H 0.688378 0.684415 0.801647 0.279 Uiso 1 1 calc R U . . .
H18C_2 H 0.744347 0.659224 0.857032 0.279 Uiso 1 1 calc R U . . .
C19_2 C 0.5739(6) 0.7999(5) 0.8208(5) 0.152(5) Uani 1 1 d . U . . .
H19A_2 H 0.583378 0.844493 0.796290 0.228 Uiso 1 1 calc R U . . .
H19B_2 H 0.530795 0.817855 0.843759 0.228 Uiso 1 1 calc R U . . .
H19C_2 H 0.563768 0.773950 0.795518 0.228 Uiso 1 1 calc R U . . .
C20_2 C 0.6652(5) 0.7817(5) 0.8987(4) 0.104(3) Uani 1 1 d . U . . .
H20A_2 H 0.673952 0.826018 0.872786 0.156 Uiso 1 1 calc R U . . .
H20B_2 H 0.711296 0.743613 0.922201 0.156 Uiso 1 1 calc R U . . .
H20C_2 H 0.626098 0.799579 0.924897 0.156 Uiso 1 1 calc R U . . .
C21_2 C 0.5059(3) 0.4300(3) 0.8524(3) 0.0511(14) Uani 1 1 d . U . . .
C22_2 C 0.4823(3) 0.4181(3) 0.8125(2) 0.0458(13) Uani 1 1 d . U . . .
C23_2 C 0.4516(3) 0.4052(3) 0.7648(2) 0.0429(12) Uani 1 1 d . U . . .
C24_2 C 0.4379(3) 0.4578(3) 0.7060(2) 0.0469(13) Uani 1 1 d . U . . .
H24_2 H 0.450451 0.501184 0.697584 0.056 Uiso 1 1 calc R U . . .
C25_2 C 0.4064(3) 0.4463(3) 0.6607(2) 0.0478(13) Uani 1 1 d . U . . .
H25_2 H 0.397169 0.482144 0.622205 0.057 Uiso 1 1 calc R U . . .
C26_2 C 0.3885(3) 0.3811(3) 0.6725(2) 0.0450(12) Uani 1 1 d . U . . .
H26_2 H 0.366829 0.373324 0.641985 0.054 Uiso 1 1 calc R U . . .
C27_2 C 0.4028(3) 0.3276(3) 0.7298(2) 0.0398(11) Uani 1 1 d . U . . .
C28_2 C 0.4338(3) 0.3392(3) 0.7750(2) 0.0433(12) Uani 1 1 d . U . . .
H28_2 H 0.443411 0.302685 0.813175 0.052 Uiso 1 1 calc R U . . .
C29_2 C 0.3891(3) 0.2543(3) 0.7406(2) 0.0413(12) Uani 1 1 d . U . . .
O1_3 O 0.38124(19) 0.7327(2) 0.48401(16) 0.0474(9) Uani 1 1 d . U . . .
N1_3 N 0.0474(3) 1.0896(3) 0.2303(2) 0.0626(13) Uani 1 1 d . U . . .
H1A_3 H 0.083097 1.055804 0.257261 0.075 Uiso 1 1 calc R U . . .
H1B_3 H 0.007910 1.124545 0.239916 0.075 Uiso 1 1 calc R U . . .
C1_3 C 0.3238(3) 0.7814(3) 0.4482(2) 0.0435(12) Uani 1 1 d . U . . .
O2_3 O 0.25737(19) 0.8129(2) 0.46282(15) 0.0454(8) Uani 1 1 d . U . . .
N2_3 N 0.0637(3) 1.0769(3) -0.0068(2) 0.0671(14) Uani 1 1 d . U . . .
H2_3 H 0.023485 1.109696 -0.029771 0.081 Uiso 1 1 calc R U . . .
C2_3 C 0.3381(3) 0.8027(3) 0.3837(2) 0.0476(13) Uani 1 1 d . U . . .
O3_3 O -0.2334(2) 1.23141(19) 0.36399(16) 0.0464(9) Uani 1 1 d . U . . .
C3_3 C 0.4106(3) 0.7681(4) 0.3642(3) 0.0608(16) Uani 1 1 d . U . . .
H3_3 H 0.450645 0.731360 0.392043 0.073 Uiso 1 1 calc R U . . .
O4_3 O -0.3424(2) 1.3418(2) 0.34751(15) 0.0449(8) Uani 1 1 d . U . . .
C4_3 C 0.4228(4) 0.7884(4) 0.3039(3) 0.0701(18) Uani 1 1 d . U . . .
H4_3 H 0.471206 0.764995 0.291380 0.084 Uiso 1 1 calc R U . . .
O5_3 O 0.1849(3) 0.9883(3) -0.0098(2) 0.0901(16) Uani 1 1 d . U . . .
C5_3 C 0.3644(3) 0.8428(4) 0.2620(3) 0.0618(16) Uani 1 1 d . U . . .
H5_3 H 0.373829 0.856725 0.221505 0.074 Uiso 1 1 calc R U . . .
O6_3 O 0.0929(3) 1.0329(3) -0.0847(2) 0.0753(13) Uani 1 1 d . U . . .
C6_3 C 0.2908(3) 0.8773(3) 0.2801(3) 0.0570(15) Uani 1 1 d . U . . .
C7_3 C 0.2785(3) 0.8582(3) 0.3415(2) 0.0514(14) Uani 1 1 d . U . . .
H7_3 H 0.230416 0.882539 0.354176 0.062 Uiso 1 1 calc R U . . .
C8_3 C 0.2299(4) 0.9324(4) 0.2361(3) 0.0615(16) Uani 1 1 d . U . . .
C9_3 C 0.1790(4) 0.9766(4) 0.1990(3) 0.0588(15) Uani 1 1 d . U . . .
C10_3 C 0.1170(3) 1.0320(3) 0.1551(3) 0.0552(14) Uani 1 1 d . U . . .
C11_3 C 0.0536(3) 1.0879(3) 0.1718(3) 0.0554(14) Uani 1 1 d . U . . .
C12_3 C -0.0036(3) 1.1421(3) 0.1267(3) 0.0522(14) Uani 1 1 d . U . . .
C13_3 C 0.0022(3) 1.1375(3) 0.0692(3) 0.0574(15) Uani 1 1 d . U . . .
H13_3 H -0.036474 1.174270 0.040148 0.069 Uiso 1 1 calc R U . . .
C14_3 C 0.0641(3) 1.0797(4) 0.0527(3) 0.0574(15) Uani 1 1 d . U . . .
C15_3 C 0.1221(3) 1.0276(4) 0.0962(3) 0.0599(15) Uani 1 1 d . U . . .
H15_3 H 0.164843 0.989337 0.086314 0.072 Uiso 1 1 calc R U . . .
C16_3 C 0.1198(4) 1.0282(4) -0.0312(3) 0.0696(18) Uani 1 1 d . U . . .
C17_3 C 0.1426(4) 0.9851(4) -0.1221(3) 0.0723(18) Uani 1 1 d . U . . .
C18_3 C 0.2043(5) 1.0135(5) -0.1458(4) 0.093(2) Uani 1 1 d . U . . .
H18A_3 H 0.181468 1.068189 -0.169717 0.139 Uiso 1 1 calc R U . . .
H18B_3 H 0.235785 0.982345 -0.170046 0.139 Uiso 1 1 calc R U . . .
H18C_3 H 0.234865 1.008160 -0.112684 0.139 Uiso 1 1 calc R U . . .
C19_3 C 0.1760(5) 0.8953(4) -0.0867(4) 0.092(2) Uani 1 1 d . U . . .
H19A_3 H 0.135992 0.880980 -0.067903 0.138 Uiso 1 1 calc R U . . .
H19B_3 H 0.213596 0.884175 -0.056453 0.138 Uiso 1 1 calc R U . . .
H19C_3 H 0.199182 0.865110 -0.113817 0.138 Uiso 1 1 calc R U . . .
C20_3 C 0.0863(5) 1.0044(5) -0.1734(3) 0.091(2) Uani 1 1 d . U . . .
H20A_3 H 0.067673 1.059837 -0.195159 0.136 Uiso 1 1 calc R U . . .
H20B_3 H 0.044510 0.991527 -0.157214 0.136 Uiso 1 1 calc R U . . .
H20C_3 H 0.111374 0.973953 -0.199928 0.136 Uiso 1 1 calc R U . . .
C21_3 C -0.0693(4) 1.1992(4) 0.1438(3) 0.0568(15) Uani 1 1 d . U . . .
C22_3 C -0.1233(3) 1.2444(3) 0.1612(2) 0.0518(14) Uani 1 1 d . U . . .
C23_3 C -0.1896(3) 1.2962(3) 0.1836(3) 0.0537(14) Uani 1 1 d . U . . .
C24_3 C -0.2405(4) 1.3688(3) 0.1452(3) 0.0603(15) Uani 1 1 d . U . . .
H24_3 H -0.231339 1.384540 0.104750 0.072 Uiso 1 1 calc R U . . .
C25_3 C -0.3034(4) 1.4165(3) 0.1667(3) 0.0607(16) Uani 1 1 d . U . . .
H25_3 H -0.336865 1.464257 0.140781 0.073 Uiso 1 1 calc R U . . .
C26_3 C -0.3174(3) 1.3941(3) 0.2268(2) 0.0513(14) Uani 1 1 d . U . . .
H26_3 H -0.360336 1.426608 0.241145 0.062 Uiso 1 1 calc R U . . .
C27_3 C -0.2667(3) 1.3224(3) 0.2660(2) 0.0476(13) Uani 1 1 d . U . . .
C28_3 C -0.2027(3) 1.2744(3) 0.2439(2) 0.0473(13) Uani 1 1 d . U . . .
H28_3 H -0.168448 1.227260 0.269904 0.057 Uiso 1 1 calc R U . . .
C29_3 C -0.2817(3) 1.2971(3) 0.3302(2) 0.0444(12) Uani 1 1 d . U . . .
O1_4 O 0.3999(2) 0.7670(2) 0.58603(17) 0.0505(9) Uani 1 1 d . U . . .
N1_4 N 0.1264(3) 1.2391(3) 0.4822(3) 0.0723(15) Uani 1 1 d . U . . .
H1A_4 H 0.154918 1.189218 0.494845 0.087 Uiso 1 1 calc R U . . .
H1B_4 H 0.077972 1.255519 0.484718 0.087 Uiso 1 1 calc R U . . .
C1_4 C 0.3554(3) 0.8403(3) 0.5673(2) 0.0461(13) Uani 1 1 d . U . . .
O2_4 O 0.2866(2) 0.8674(2) 0.54944(17) 0.0494(9) Uani 1 1 d . U . . .
N2_4 N 0.2600(3) 1.4543(3) 0.3824(3) 0.0775(17) Uani 1 1 d . U . . .
H2_4 H 0.308045 1.432094 0.378778 0.093 Uiso 1 1 calc R U . . .
C2_4 C 0.3884(3) 0.8986(3) 0.5658(2) 0.0472(13) Uani 1 1 d . U . . .
O3_4 O -0.20713(19) 1.2871(2) 0.45080(16) 0.0460(8) Uani 1 1 d . U . . .
C3_4 C 0.4612(4) 0.8745(4) 0.5896(3) 0.076(2) Uani 1 1 d . U . . .
H3_4 H 0.491055 0.820915 0.607363 0.092 Uiso 1 1 calc R U . . .
O4_4 O -0.32645(18) 1.37679(19) 0.45101(15) 0.0427(8) Uani 1 1 d . U . . .
C4_4 C 0.4895(4) 0.9307(4) 0.5870(4) 0.100(3) Uani 1 1 d . U . . .
H4_4 H 0.538143 0.914933 0.603446 0.120 Uiso 1 1 calc R U . . .
O5_4 O 0.1618(3) 1.5751(3) 0.3665(3) 0.1031(19) Uani 1 1 d . U . . .
C5_4 C 0.4451(4) 1.0101(4) 0.5599(4) 0.089(2) Uani 1 1 d . U . . .
H5_4 H 0.464544 1.047349 0.557991 0.107 Uiso 1 1 calc R U . . .
O6_4 O 0.2829(3) 1.5597(3) 0.3439(3) 0.1017(18) Uani 1 1 d . U . . .
C6_4 C 0.3716(4) 1.0357(3) 0.5352(3) 0.0622(16) Uani 1 1 d . U . . .
C7_4 C 0.3435(3) 0.9786(3) 0.5396(2) 0.0483(13) Uani 1 1 d . U . . .
H7_4 H 0.294145 0.994231 0.524754 0.058 Uiso 1 1 calc R U . . .
C8_4 C 0.3258(4) 1.1169(4) 0.5059(3) 0.0599(15) Uani 1 1 d . U . . .
C9_4 C 0.2858(3) 1.1845(3) 0.4801(3) 0.0570(15) Uani 1 1 d . U . . .
C10_4 C 0.2369(3) 1.2676(3) 0.4532(3) 0.0584(15) Uani 1 1 d . U . . .
C11_4 C 0.1583(3) 1.2925(3) 0.4579(3) 0.0571(15) Uani 1 1 d . U . . .
C12_4 C 0.1120(3) 1.3749(3) 0.4356(3) 0.0574(15) Uani 1 1 d . U . . .
C13_4 C 0.1442(3) 1.4288(3) 0.4102(3) 0.0618(16) Uani 1 1 d . U . . .
H13_4 H 0.113334 1.482597 0.395742 0.074 Uiso 1 1 calc R U . . .
C14_4 C 0.2215(3) 1.4027(3) 0.4066(3) 0.0609(16) Uani 1 1 d . U . . .
C15_4 C 0.2681(3) 1.3217(3) 0.4287(3) 0.0595(15) Uani 1 1 d . U . . .
H15_4 H 0.320515 1.304254 0.426786 0.071 Uiso 1 1 calc R U . . .
C16_4 C 0.2277(4) 1.5341(4) 0.3650(4) 0.081(2) Uani 1 1 d . U . . .
C17_4 C 0.2665(5) 1.6453(4) 0.3274(4) 0.091(2) Uani 1 1 d . U . . .
C18_4 C 0.3453(5) 1.6430(5) 0.3056(5) 0.127(4) Uani 1 1 d . U . . .
H18A_4 H 0.384994 1.600210 0.333613 0.191 Uiso 1 1 calc R U . . .
H18B_4 H 0.347908 1.692191 0.303084 0.191 Uiso 1 1 calc R U . . .
H18C_4 H 0.351636 1.635184 0.266733 0.191 Uiso 1 1 calc R U . . .
C19_4 C 0.2446(5) 1.6753(5) 0.3806(4) 0.104(3) Uani 1 1 d . U . . .
H19A_4 H 0.284300 1.644500 0.412100 0.156 Uiso 1 1 calc R U . . .
H19B_4 H 0.198239 1.670884 0.394551 0.156 Uiso 1 1 calc R U . . .
H19C_4 H 0.237257 1.729859 0.369175 0.156 Uiso 1 1 calc R U . . .
C20_4 C 0.2092(6) 1.6879(5) 0.2728(4) 0.121(4) Uani 1 1 d . U . . .
H20A_4 H 0.224994 1.659061 0.244041 0.182 Uiso 1 1 calc R U . . .
H20B_4 H 0.206798 1.740422 0.254712 0.182 Uiso 1 1 calc R U . . .
H20C_4 H 0.159942 1.690839 0.285263 0.182 Uiso 1 1 calc R U . . .
C21_4 C 0.0328(4) 1.4015(3) 0.4399(3) 0.0571(15) Uani 1 1 d . U . . .
C22_4 C -0.0357(4) 1.4228(3) 0.4468(3) 0.0566(15) Uani 1 1 d . U . . .
C23_4 C -0.1142(3) 1.4434(3) 0.4542(3) 0.0543(14) Uani 1 1 d . U . . .
C24_4 C -0.1623(4) 1.5153(4) 0.4646(3) 0.0636(16) Uani 1 1 d . U . . .
H24_4 H -0.142141 1.550190 0.467653 0.076 Uiso 1 1 calc R U . . .
C25_4 C -0.2390(4) 1.5342(4) 0.4702(3) 0.0659(17) Uani 1 1 d . U . . .
H25_4 H -0.270197 1.582517 0.475888 0.079 Uiso 1 1 calc R U . . .
C26_4 C -0.2701(3) 1.4825(3) 0.4674(3) 0.0566(15) Uani 1 1 d . U . . .
H26_4 H -0.321802 1.495457 0.471838 0.068 Uiso 1 1 calc R U . . .
C27_4 C -0.2234(3) 1.4108(3) 0.4579(2) 0.0430(12) Uani 1 1 d . U . . .
C28_4 C -0.1465(3) 1.3910(3) 0.4524(2) 0.0495(13) Uani 1 1 d . U . . .
H28_4 H -0.115572 1.342158 0.447460 0.059 Uiso 1 1 calc R U . . .
C29_4 C -0.2544(3) 1.3536(3) 0.4531(2) 0.0420(12) Uani 1 1 d . U . . .
O1_6 O 0.4612(2) 0.0535(2) 0.89950(16) 0.0609(11) Uani 1 1 d . U . . .
C2_6 C 0.5200(7) -0.0279(6) 0.9141(5) 0.142(4) Uani 1 1 d . U . . .
H2A_6 H 0.550270 -0.033918 0.880228 0.213 Uiso 1 1 calc R U . . .
H2B_6 H 0.496158 -0.064499 0.923289 0.213 Uiso 1 1 calc R U . . .
H2C_6 H 0.551877 -0.038456 0.948143 0.213 Uiso 1 1 calc R U . . .
O1_7 O 0.48770(19) 0.5972(2) 0.58878(17) 0.0490(9) Uani 1 1 d . U . . .
C2_7 C 0.5243(4) 0.5569(4) 0.5462(3) 0.0702(18) Uani 1 1 d . U . . .
H2A_7 H 0.490683 0.539389 0.532087 0.105 Uiso 1 1 calc R U . . .
H2B_7 H 0.569964 0.511951 0.564911 0.105 Uiso 1 1 calc R U . . .
H2C_7 H 0.536792 0.592288 0.512824 0.105 Uiso 1 1 calc R U . . .
O1_8 O -0.1214(2) 1.1111(2) 0.4640(2) 0.0783(13) Uani 1 1 d . U . . .
C2_8 C -0.0782(3) 1.0396(3) 0.5107(2) 0.0623(18) Uani 1 1 d . U . . .
H2A_8 H -0.027700 1.015522 0.498473 0.094 Uiso 0.5 1 calc R U P . .
H2B_8 H -0.075556 1.052069 0.546874 0.094 Uiso 0.5 1 calc R U P . .
H2C_8 H -0.102417 1.003565 0.517776 0.094 Uiso 0.5 1 calc R U P . .
H2D_8 H -0.109415 1.031916 0.543609 0.094 Uiso 0.5 1 calc R U P . .
H2E_8 H -0.061560 0.995368 0.495208 0.094 Uiso 0.5 1 calc R U P . .
H2F_8 H -0.034698 1.043872 0.524307 0.094 Uiso 0.5 1 calc R U P . .
O1_9 O 0.7081(2) -0.2053(2) 1.38884(16) 0.0593(10) Uani 1 1 d . U . . .
C2_9 C 0.7701(4) -0.2763(4) 1.3986(3) 0.086(2) Uani 1 1 d . U . . .
H2A_9 H 0.799086 -0.275318 1.363684 0.130 Uiso 1 1 calc R U . . .
H2B_9 H 0.753228 -0.318325 1.406520 0.130 Uiso 1 1 calc R U . . .
H2C_9 H 0.801235 -0.284935 1.432563 0.130 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 O4_3_$1 1.956(3) 2_576 ?
Cu1 O1_3 1.966(4) . ?
Cu1 O1_4 1.971(3) . ?
Cu1 O4_4_$1 1.973(3) 2_576 ?
Cu1 O1_7 2.161(3) . ?
Cu1 Cu2_$1 2.6186(14) 2_576 ?
Cu2 O3_4 1.954(3) . ?
Cu2 O2_4_$1 1.958(4) 2_576 ?
Cu2 O3_3 1.958(4) . ?
Cu2 O2_3_$1 1.981(4) 2_576 ?
Cu2 O1_8 2.137(4) . ?
Cu3 O1_2 1.943(3) . ?
Cu3 O1_1 1.954(4) . ?
Cu3 O4_2_$2 1.964(3) 2_657 ?
Cu3 O4_1_$2 1.971(4) 2_657 ?
Cu3 O1_9 2.146(4) . ?
Cu3 Cu4_$2 2.6028(12) 2_657 ?
Cu4 O3_2 1.957(3) . ?
Cu4 O2_2_$2 1.963(3) 2_657 ?
Cu4 O2_1_$2 1.967(4) 2_657 ?
Cu4 O3_1 1.980(4) . ?
Cu4 O1_6 2.184(4) . ?
O1_1 C1_1 1.265(7) . ?
N1_1 C11_1 1.385(7) . ?
C1_1 O2_1 1.264(7) . ?
C1_1 C2_1 1.508(8) . ?
N2_1 C16_1 1.346(8) . ?
N2_1 C14_1 1.418(7) . ?
C2_1 C7_1 1.375(8) . ?
C2_1 C3_1 1.385(8) . ?
O3_1 C29_1 1.241(6) . ?
C3_1 C4_1 1.393(9) . ?
O4_1 C29_1 1.290(6) . ?
C4_1 C5_1 1.367(9) . ?
O5_1 C16_1 1.213(7) . ?
C5_1 C6_1 1.387(9) . ?
O6_1 C16_1 1.352(7) . ?
O6_1 C17_1 1.472(7) . ?
C6_1 C7_1 1.395(8) . ?
C6_1 C8_1 1.453(9) . ?
C8_1 C9_1 1.188(8) . ?
C9_1 C10_1 1.440(8) . ?
C10_1 C15_1 1.399(8) . ?
C10_1 C11_1 1.403(8) . ?
C11_1 C12_1 1.392(8) . ?
C12_1 C13_1 1.400(8) . ?
C12_1 C21_1 1.427(8) . ?
C13_1 C14_1 1.391(8) . ?
C14_1 C15_1 1.389(8) . ?
C17_1 C18_1 1.488(9) . ?
C17_1 C20_1 1.520(9) . ?
C17_1 C19_1 1.521(10) . ?
C21_1 C22_1 1.208(8) . ?
C22_1 C23_1 1.437(8) . ?
C23_1 C28_1 1.385(8) . ?
C23_1 C24_1 1.397(9) . ?
C24_1 C25_1 1.369(9) . ?
C25_1 C26_1 1.403(9) . ?
C26_1 C27_1 1.361(8) . ?
C27_1 C28_1 1.379(7) . ?
C27_1 C29_1 1.508(8) . ?
O1_2 C1_2 1.269(6) . ?
N1_2 C11_2 1.385(7) . ?
C1_2 O2_2 1.265(6) . ?
C1_2 C2_2 1.496(7) . ?
N2_2 C16_2 1.361(7) . ?
N2_2 C14_2 1.406(7) . ?
C2_2 C3_2 1.354(8) . ?
C2_2 C7_2 1.391(7) . ?
O3_2 C29_2 1.276(6) . ?
C3_2 C4_2 1.389(8) . ?
O4_2 C29_2 1.248(6) . ?
C4_2 C5_2 1.401(9) . ?
O5_2 C16_2 1.182(7) . ?
C5_2 C6_2 1.376(8) . ?
O6_2 C16_2 1.342(7) . ?
O6_2 C17_2 1.461(7) . ?
C6_2 C7_2 1.383(7) . ?
C6_2 C8_2 1.442(8) . ?
C8_2 C9_2 1.180(7) . ?
C9_2 C10_2 1.442(7) . ?
C10_2 C15_2 1.394(7) . ?
C10_2 C11_2 1.402(8) . ?
C11_2 C12_2 1.425(8) . ?
C12_2 C13_2 1.393(7) . ?
C12_2 C21_2 1.428(8) . ?
C13_2 C14_2 1.381(8) . ?
C14_2 C15_2 1.392(7) . ?
C17_2 C19_2 1.463(10) . ?
C17_2 C20_2 1.491(10) . ?
C17_2 C18_2 1.496(13) . ?
C21_2 C22_2 1.188(7) . ?
C22_2 C23_2 1.428(7) . ?
C23_2 C28_2 1.406(7) . ?
C23_2 C24_2 1.408(7) . ?
C24_2 C25_2 1.372(7) . ?
C25_2 C26_2 1.391(7) . ?
C26_2 C27_2 1.385(7) . ?
C27_2 C28_2 1.367(7) . ?
C27_2 C29_2 1.496(7) . ?
O1_3 C1_3 1.270(6) . ?
N1_3 C11_3 1.378(7) . ?
C1_3 O2_3 1.250(6) . ?
C1_3 C2_3 1.477(8) . ?
N2_3 C16_3 1.343(8) . ?
N2_3 C14_3 1.412(7) . ?
C2_3 C3_3 1.396(8) . ?
C2_3 C7_3 1.397(7) . ?
O3_3 C29_3 1.278(6) . ?
C3_3 C4_3 1.377(9) . ?
O4_3 C29_3 1.269(6) . ?
C4_3 C5_3 1.376(9) . ?
O5_3 C16_3 1.217(8) . ?
C5_3 C6_3 1.401(8) . ?
O6_3 C16_3 1.352(8) . ?
O6_3 C17_3 1.486(8) . ?
C6_3 C7_3 1.399(8) . ?
C6_3 C8_3 1.434(8) . ?
C8_3 C9_3 1.193(8) . ?
C9_3 C10_3 1.444(8) . ?
C10_3 C11_3 1.392(8) . ?
C10_3 C15_3 1.402(8) . ?
C11_3 C12_3 1.403(8) . ?
C12_3 C13_3 1.371(8) . ?
C12_3 C21_3 1.432(8) . ?
C13_3 C14_3 1.394(8) . ?
C14_3 C15_3 1.384(8) . ?
C17_3 C18_3 1.514(9) . ?
C17_3 C20_3 1.525(10) . ?
C17_3 C19_3 1.554(10) . ?
C21_3 C22_3 1.200(8) . ?
C22_3 C23_3 1.451(8) . ?
C23_3 C28_3 1.383(8) . ?
C23_3 C24_3 1.406(8) . ?
C24_3 C25_3 1.367(8) . ?
C25_3 C26_3 1.383(8) . ?
C26_3 C27_3 1.403(7) . ?
C27_3 C28_3 1.389(7) . ?
C27_3 C29_3 1.480(8) . ?
O1_4 C1_4 1.277(6) . ?
N1_4 C11_4 1.375(7) . ?
C1_4 O2_4 1.259(6) . ?
C1_4 C2_4 1.499(7) . ?
N2_4 C16_4 1.347(8) . ?
N2_4 C14_4 1.442(7) . ?
C2_4 C3_4 1.382(8) . ?
C2_4 C7_4 1.389(7) . ?
O3_4 C29_4 1.256(6) . ?
C3_4 C4_4 1.391(9) . ?
O4_4 C29_4 1.275(6) . ?
C4_4 C5_4 1.383(9) . ?
O5_4 C16_4 1.198(8) . ?
C5_4 C6_4 1.396(9) . ?
O6_4 C16_4 1.355(8) . ?
O6_4 C17_4 1.485(8) . ?
C6_4 C7_4 1.395(8) . ?
C6_4 C8_4 1.423(8) . ?
C8_4 C9_4 1.197(8) . ?
C9_4 C10_4 1.452(8) . ?
C10_4 C15_4 1.375(8) . ?
C10_4 C11_4 1.400(8) . ?
C11_4 C12_4 1.420(8) . ?
C12_4 C13_4 1.391(8) . ?
C12_4 C21_4 1.406(9) . ?
C13_4 C14_4 1.371(8) . ?
C14_4 C15_4 1.400(8) . ?
C17_4 C19_4 1.498(11) . ?
C17_4 C20_4 1.530(11) . ?
C17_4 C18_4 1.558(11) . ?
C21_4 C22_4 1.229(8) . ?
C22_4 C23_4 1.414(8) . ?
C23_4 C28_4 1.403(7) . ?
C23_4 C24_4 1.411(8) . ?
C24_4 C25_4 1.378(9) . ?
C25_4 C26_4 1.383(8) . ?
C26_4 C27_4 1.393(8) . ?
C27_4 C28_4 1.380(7) . ?
C27_4 C29_4 1.492(7) . ?
O1_6 C2_6 1.471(10) . ?
O1_7 C2_7 1.428(7) . ?
O1_8 C2_8 1.437(7) . ?
O1_9 C2_9 1.371(8) . ?

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
O4_3 Cu1 O1_3 168.17(14) 2_576 . ?
O4_3 Cu1 O1_4 90.49(15) 2_576 . ?
O1_3 Cu1 O1_4 88.65(15) . . ?
O4_3 Cu1 O4_4_$1 89.93(14) 2_576 2_576 ?
O1_3 Cu1 O4_4_$1 88.75(15) . 2_576 ?
O1_4 Cu1 O4_4_$1 169.34(14) . 2_576 ?
O4_3 Cu1 O1_7 95.42(15) 2_576 . ?
O1_3 Cu1 O1_7 96.41(15) . . ?
O1_4 Cu1 O1_7 93.42(14) . . ?
O4_4 Cu1 O1_7 97.14(14) 2_576 . ?
O4_3 Cu1 Cu2_$1 84.64(11) 2_576 2_576 ?
O1_3 Cu1 Cu2_$1 83.53(11) . 2_576 ?
O1_4 Cu1 Cu2_$1 84.33(11) . 2_576 ?
O4_4 Cu1 Cu2_$1 85.11(10) 2_576 2_576 ?
O1_7 Cu1 Cu2_$1 177.75(10) . 2_576 ?
O3_4 Cu2 O2_4_$1 166.75(15) . 2_576 ?
O3_4 Cu2 O3_3 88.76(15) . . ?
O2_4 Cu2 O3_3 90.93(15) 2_576 . ?
O3_4 Cu2 O2_3_$1 89.46(15) . 2_576 ?
O2_4 Cu2 O2_3_$1 88.16(15) 2_576 2_576 ?
O3_3 Cu2 O2_3_$1 168.27(14) . 2_576 ?
O3_4 Cu2 O1_8 96.42(17) . . ?
O2_4 Cu2 O1_8 96.82(17) 2_576 . ?
O3_3 Cu2 O1_8 92.94(17) . . ?
O2_3 Cu2 O1_8 98.78(17) 2_576 . ?
O3_4 Cu2 Cu1_$1 82.96(10) . 2_576 ?
O2_4 Cu2 Cu1_$1 83.84(11) 2_576 2_576 ?
O3_3 Cu2 Cu1_$1 83.74(11) . 2_576 ?
O2_3 Cu2 Cu1_$1 84.53(11) 2_576 2_576 ?
O1_8 Cu2 Cu1_$1 176.63(13) . 2_576 ?
O1_2 Cu3 O1_1 90.11(16) . . ?
O1_2 Cu3 O4_2_$2 167.99(15) . 2_657 ?
O1_1 Cu3 O4_2_$2 90.29(17) . 2_657 ?
O1_2 Cu3 O4_1_$2 88.48(16) . 2_657 ?
O1_1 Cu3 O4_1_$2 170.15(15) . 2_657 ?
O4_2 Cu3 O4_1_$2 89.08(16) 2_657 2_657 ?
O1_2 Cu3 O1_9 99.81(16) . . ?
O1_1 Cu3 O1_9 91.43(16) . . ?
O4_2 Cu3 O1_9 92.18(16) 2_657 . ?
O4_1 Cu3 O1_9 98.42(15) 2_657 . ?
O1_2 Cu3 Cu4_$2 84.26(11) . 2_657 ?
O1_1 Cu3 Cu4_$2 82.93(12) . 2_657 ?
O4_2 Cu3 Cu4_$2 83.88(11) 2_657 2_657 ?
O4_1 Cu3 Cu4_$2 87.22(11) 2_657 2_657 ?
O1_9 Cu3 Cu4_$2 173.08(11) . 2_657 ?
O3_2 Cu4 O2_2_$2 170.04(14) . 2_657 ?
O3_2 Cu4 O2_1_$2 88.96(15) . 2_657 ?
O2_2 Cu4 O2_1_$2 90.71(15) 2_657 2_657 ?
O3_2 Cu4 O3_1 90.30(15) . . ?
O2_2 Cu4 O3_1 88.01(15) 2_657 . ?
O2_1 Cu4 O3_1 168.27(15) 2_657 . ?
O3_2 Cu4 O1_6 93.98(15) . . ?
O2_2 Cu4 O1_6 95.91(15) 2_657 . ?
O2_1 Cu4 O1_6 98.83(16) 2_657 . ?
O3_1 Cu4 O1_6 92.89(15) . . ?
O3_2 Cu4 Cu3_$2 85.04(11) . 2_657 ?
O2_2 Cu4 Cu3_$2 85.01(10) 2_657 2_657 ?
O2_1 Cu4 Cu3_$2 86.32(11) 2_657 2_657 ?
O3_1 Cu4 Cu3_$2 81.95(10) . 2_657 ?
O1_6 Cu4 Cu3_$2 174.74(12) . 2_657 ?
C1_1 O1_1 Cu3 123.6(4) . . ?
O2_1 C1_1 O1_1 126.3(5) . . ?
O2_1 C1_1 C2_1 117.3(5) . . ?
O1_1 C1_1 C2_1 116.4(5) . . ?
C1_1 O2_1 Cu4_$2 119.3(4) . 2_657 ?
C16_1 N2_1 C14_1 126.8(5) . . ?
C7_1 C2_1 C3_1 120.6(5) . . ?
C7_1 C2_1 C1_1 120.3(5) . . ?
C3_1 C2_1 C1_1 119.1(5) . . ?
C29_1 O3_1 Cu4 125.5(3) . . ?
C2_1 C3_1 C4_1 119.1(6) . . ?
C29_1 O4_1 Cu3_$2 118.2(4) . 2_657 ?
C5_1 C4_1 C3_1 120.7(6) . . ?
C4_1 C5_1 C6_1 120.1(6) . . ?
C16_1 O6_1 C17_1 121.3(5) . . ?
C5_1 C6_1 C7_1 119.7(6) . . ?
C5_1 C6_1 C8_1 121.0(5) . . ?
C7_1 C6_1 C8_1 119.4(5) . . ?
C2_1 C7_1 C6_1 119.8(6) . . ?
C9_1 C8_1 C6_1 178.1(6) . . ?
C8_1 C9_1 C10_1 175.0(6) . . ?
C15_1 C10_1 C11_1 120.4(6) . . ?
C15_1 C10_1 C9_1 121.3(5) . . ?
C11_1 C10_1 C9_1 118.3(5) . . ?
N1_1 C11_1 C12_1 121.3(5) . . ?
N1_1 C11_1 C10_1 119.9(6) . . ?
C12_1 C11_1 C10_1 118.8(5) . . ?
C11_1 C12_1 C13_1 120.6(5) . . ?
C11_1 C12_1 C21_1 120.3(5) . . ?
C13_1 C12_1 C21_1 119.0(6) . . ?
C14_1 C13_1 C12_1 120.2(6) . . ?
C15_1 C14_1 C13_1 119.5(5) . . ?
C15_1 C14_1 N2_1 117.8(5) . . ?
C13_1 C14_1 N2_1 122.6(5) . . ?
C14_1 C15_1 C10_1 120.4(5) . . ?
O5_1 C16_1 N2_1 126.8(6) . . ?
O5_1 C16_1 O6_1 123.8(6) . . ?
N2_1 C16_1 O6_1 109.3(5) . . ?
O6_1 C17_1 C18_1 111.2(5) . . ?
O6_1 C17_1 C20_1 101.8(5) . . ?
C18_1 C17_1 C20_1 109.3(6) . . ?
O6_1 C17_1 C19_1 107.5(5) . . ?
C18_1 C17_1 C19_1 115.0(6) . . ?
C20_1 C17_1 C19_1 111.3(6) . . ?
C22_1 C21_1 C12_1 178.0(7) . . ?
C21_1 C22_1 C23_1 177.7(6) . . ?
C28_1 C23_1 C24_1 118.8(6) . . ?
C28_1 C23_1 C22_1 120.8(6) . . ?
C24_1 C23_1 C22_1 120.4(5) . . ?
C25_1 C24_1 C23_1 119.9(6) . . ?
C24_1 C25_1 C26_1 120.3(7) . . ?
C27_1 C26_1 C25_1 119.9(6) . . ?
C26_1 C27_1 C28_1 119.8(5) . . ?
C26_1 C27_1 C29_1 121.1(5) . . ?
C28_1 C27_1 C29_1 119.0(5) . . ?
C27_1 C28_1 C23_1 121.2(5) . . ?
O3_1 C29_1 O4_1 125.5(5) . . ?
O3_1 C29_1 C27_1 117.8(5) . . ?
O4_1 C29_1 C27_1 116.7(5) . . ?
C1_2 O1_2 Cu3 122.7(3) . . ?
O2_2 C1_2 O1_2 125.8(5) . . ?
O2_2 C1_2 C2_2 118.2(4) . . ?
O1_2 C1_2 C2_2 115.9(5) . . ?
C1_2 O2_2 Cu4_$2 120.8(3) . 2_657 ?
C16_2 N2_2 C14_2 125.6(5) . . ?
C3_2 C2_2 C7_2 119.2(5) . . ?
C3_2 C2_2 C1_2 120.0(5) . . ?
C7_2 C2_2 C1_2 120.8(5) . . ?
C29_2 O3_2 Cu4 121.9(3) . . ?
C2_2 C3_2 C4_2 121.5(5) . . ?
C29_2 O4_2 Cu3_$2 123.2(3) . 2_657 ?
C3_2 C4_2 C5_2 118.6(6) . . ?
C6_2 C5_2 C4_2 120.7(6) . . ?
C16_2 O6_2 C17_2 122.2(5) . . ?
C5_2 C6_2 C7_2 118.9(5) . . ?
C5_2 C6_2 C8_2 119.5(5) . . ?
C7_2 C6_2 C8_2 121.6(5) . . ?
C6_2 C7_2 C2_2 121.1(5) . . ?
C9_2 C8_2 C6_2 175.9(6) . . ?
C8_2 C9_2 C10_2 176.4(6) . . ?
C15_2 C10_2 C11_2 120.3(5) . . ?
C15_2 C10_2 C9_2 121.5(5) . . ?
C11_2 C10_2 C9_2 118.1(5) . . ?
N1_2 C11_2 C10_2 121.0(5) . . ?
N1_2 C11_2 C12_2 120.7(5) . . ?
C10_2 C11_2 C12_2 118.3(5) . . ?
C13_2 C12_2 C11_2 119.3(5) . . ?
C13_2 C12_2 C21_2 121.5(5) . . ?
C11_2 C12_2 C21_2 119.1(5) . . ?
C14_2 C13_2 C12_2 122.3(5) . . ?
C13_2 C14_2 C15_2 118.1(5) . . ?
C13_2 C14_2 N2_2 124.5(5) . . ?
C15_2 C14_2 N2_2 117.4(5) . . ?
C14_2 C15_2 C10_2 121.6(5) . . ?
O5_2 C16_2 O6_2 125.0(6) . . ?
O5_2 C16_2 N2_2 126.6(6) . . ?
O6_2 C16_2 N2_2 108.3(5) . . ?
O6_2 C17_2 C19_2 109.6(7) . . ?
O6_2 C17_2 C20_2 103.6(6) . . ?
C19_2 C17_2 C20_2 113.2(7) . . ?
O6_2 C17_2 C18_2 108.1(7) . . ?
C19_2 C17_2 C18_2 111.7(10) . . ?
C20_2 C17_2 C18_2 110.2(8) . . ?
C22_2 C21_2 C12_2 176.1(5) . . ?
C21_2 C22_2 C23_2 178.1(6) . . ?
C28_2 C23_2 C24_2 117.3(5) . . ?
C28_2 C23_2 C22_2 121.2(5) . . ?
C24_2 C23_2 C22_2 121.5(5) . . ?
C25_2 C24_2 C23_2 121.3(5) . . ?
C24_2 C25_2 C26_2 119.8(5) . . ?
C27_2 C26_2 C25_2 119.9(5) . . ?
C28_2 C27_2 C26_2 120.3(5) . . ?
C28_2 C27_2 C29_2 120.4(5) . . ?
C26_2 C27_2 C29_2 119.2(5) . . ?
C27_2 C28_2 C23_2 121.3(5) . . ?
O4_2 C29_2 O3_2 124.8(5) . . ?
O4_2 C29_2 C27_2 117.8(5) . . ?
O3_2 C29_2 C27_2 117.4(4) . . ?
C1_3 O1_3 Cu1 122.5(3) . . ?
O2_3 C1_3 O1_3 125.8(5) . . ?
O2_3 C1_3 C2_3 118.1(5) . . ?
O1_3 C1_3 C2_3 116.1(5) . . ?
C1_3 O2_3 Cu2_$1 121.0(3) . 2_576 ?
C16_3 N2_3 C14_3 126.5(5) . . ?
C3_3 C2_3 C7_3 119.3(5) . . ?
C3_3 C2_3 C1_3 120.9(5) . . ?
C7_3 C2_3 C1_3 119.8(5) . . ?
C29_3 O3_3 Cu2 122.1(3) . . ?
C4_3 C3_3 C2_3 120.1(6) . . ?
C29_3 O4_3 Cu1_$1 122.0(3) . 2_576 ?
C5_3 C4_3 C3_3 121.0(6) . . ?
C4_3 C5_3 C6_3 120.1(6) . . ?
C16_3 O6_3 C17_3 120.9(5) . . ?
C7_3 C6_3 C5_3 119.1(5) . . ?
C7_3 C6_3 C8_3 121.1(5) . . ?
C5_3 C6_3 C8_3 119.8(6) . . ?
C2_3 C7_3 C6_3 120.4(5) . . ?
C9_3 C8_3 C6_3 178.2(7) . . ?
C8_3 C9_3 C10_3 178.2(7) . . ?
C11_3 C10_3 C15_3 121.4(5) . . ?
C11_3 C10_3 C9_3 119.9(6) . . ?
C15_3 C10_3 C9_3 118.6(5) . . ?
N1_3 C11_3 C10_3 121.1(5) . . ?
N1_3 C11_3 C12_3 121.5(5) . . ?
C10_3 C11_3 C12_3 117.4(6) . . ?
C13_3 C12_3 C11_3 120.6(5) . . ?
C13_3 C12_3 C21_3 121.7(5) . . ?
C11_3 C12_3 C21_3 117.6(5) . . ?
C12_3 C13_3 C14_3 122.2(6) . . ?
C15_3 C14_3 C13_3 117.7(6) . . ?
C15_3 C14_3 N2_3 123.8(5) . . ?
C13_3 C14_3 N2_3 118.5(5) . . ?
C14_3 C15_3 C10_3 120.5(6) . . ?
O5_3 C16_3 N2_3 125.9(6) . . ?
O5_3 C16_3 O6_3 125.4(6) . . ?
N2_3 C16_3 O6_3 108.7(6) . . ?
O6_3 C17_3 C18_3 110.4(6) . . ?
O6_3 C17_3 C20_3 101.4(6) . . ?
C18_3 C17_3 C20_3 110.4(6) . . ?
O6_3 C17_3 C19_3 111.1(6) . . ?
C18_3 C17_3 C19_3 111.9(6) . . ?
C20_3 C17_3 C19_3 111.2(6) . . ?
C22_3 C21_3 C12_3 176.5(7) . . ?
C21_3 C22_3 C23_3 177.4(7) . . ?
C28_3 C23_3 C24_3 119.2(5) . . ?
C28_3 C23_3 C22_3 119.7(5) . . ?
C24_3 C23_3 C22_3 121.1(5) . . ?
C25_3 C24_3 C23_3 120.5(6) . . ?
C24_3 C25_3 C26_3 120.3(5) . . ?
C25_3 C26_3 C27_3 120.0(5) . . ?
C28_3 C27_3 C26_3 119.4(5) . . ?
C28_3 C27_3 C29_3 120.1(5) . . ?
C26_3 C27_3 C29_3 120.5(5) . . ?
C23_3 C28_3 C27_3 120.5(5) . . ?
O4_3 C29_3 O3_3 124.7(5) . . ?
O4_3 C29_3 C27_3 117.5(5) . . ?
O3_3 C29_3 C27_3 117.8(5) . . ?
C1_4 O1_4 Cu1 120.4(3) . . ?
O2_4 C1_4 O1_4 125.2(5) . . ?
O2_4 C1_4 C2_4 117.8(5) . . ?
O1_4 C1_4 C2_4 117.0(5) . . ?
C1_4 O2_4 Cu2_$1 122.9(3) . 2_576 ?
C16_4 N2_4 C14_4 126.2(6) . . ?
C3_4 C2_4 C7_4 120.3(5) . . ?
C3_4 C2_4 C1_4 121.8(5) . . ?
C7_4 C2_4 C1_4 117.9(5) . . ?
C29_4 O3_4 Cu2 123.7(3) . . ?
C2_4 C3_4 C4_4 119.7(6) . . ?
C29_4 O4_4 Cu1_$1 119.6(3) . 2_576 ?
C5_4 C4_4 C3_4 119.8(7) . . ?
C4_4 C5_4 C6_4 121.4(6) . . ?
C16_4 O6_4 C17_4 120.2(6) . . ?
C7_4 C6_4 C5_4 117.9(5) . . ?
C7_4 C6_4 C8_4 119.9(6) . . ?
C5_4 C6_4 C8_4 122.2(6) . . ?
C2_4 C7_4 C6_4 120.8(5) . . ?
C9_4 C8_4 C6_4 177.7(7) . . ?
C8_4 C9_4 C10_4 175.6(7) . . ?
C15_4 C10_4 C11_4 120.8(5) . . ?
C15_4 C10_4 C9_4 120.2(6) . . ?
C11_4 C10_4 C9_4 118.7(5) . . ?
N1_4 C11_4 C10_4 121.4(5) . . ?
N1_4 C11_4 C12_4 120.8(5) . . ?
C10_4 C11_4 C12_4 117.8(5) . . ?
C13_4 C12_4 C21_4 120.4(5) . . ?
C13_4 C12_4 C11_4 120.7(5) . . ?
C21_4 C12_4 C11_4 119.0(5) . . ?
C14_4 C13_4 C12_4 120.2(5) . . ?
C13_4 C14_4 C15_4 119.9(5) . . ?
C13_4 C14_4 N2_4 123.9(5) . . ?
C15_4 C14_4 N2_4 116.2(5) . . ?
C10_4 C15_4 C14_4 120.6(6) . . ?
O5_4 C16_4 N2_4 126.4(6) . . ?
O5_4 C16_4 O6_4 126.1(6) . . ?
N2_4 C16_4 O6_4 107.5(6) . . ?
O6_4 C17_4 C19_4 111.3(6) . . ?
O6_4 C17_4 C20_4 107.1(7) . . ?
C19_4 C17_4 C20_4 116.4(8) . . ?
O6_4 C17_4 C18_4 99.9(6) . . ?
C19_4 C17_4 C18_4 112.7(8) . . ?
C20_4 C17_4 C18_4 108.0(8) . . ?
C22_4 C21_4 C12_4 176.7(7) . . ?
C21_4 C22_4 C23_4 176.8(6) . . ?
C28_4 C23_4 C24_4 117.8(5) . . ?
C28_4 C23_4 C22_4 120.1(5) . . ?
C24_4 C23_4 C22_4 122.1(5) . . ?
C25_4 C24_4 C23_4 120.5(6) . . ?
C24_4 C25_4 C26_4 121.0(6) . . ?
C25_4 C26_4 C27_4 119.3(6) . . ?
C28_4 C27_4 C26_4 120.3(5) . . ?
C28_4 C27_4 C29_4 118.2(5) . . ?
C26_4 C27_4 C29_4 121.5(5) . . ?
C27_4 C28_4 C23_4 121.1(5) . . ?
O3_4 C29_4 O4_4 125.6(5) . . ?
O3_4 C29_4 C27_4 117.1(4) . . ?
O4_4 C29_4 C27_4 117.3(4) . . ?
C2_6 O1_6 Cu4 114.6(4) . . ?
C2_7 O1_7 Cu1 120.8(3) . . ?
C2_8 O1_8 Cu2 135.6(4) . . ?
C2_9 O1_9 Cu3 117.0(4) . . ?

_refine_diff_density_max         0.897
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.066



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

data_Fmoc_Cu4L4
_database_code_depnum_ccdc_archive 'CCDC 2013271'
loop_
_audit_author_name
_audit_author_address
'Witold Bloch'
;University of Adelaide 
Australia
;
_audit_update_record             
;
2020-06-30 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Fmoc_Cu4L4          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.914 Why?
RESPONSE: Due to geometry constraints of the endstation only a single omega sweep was able to be collected at the Australian Synchrotron MX1 beamline. The triclinic crystals were sensitive to solvent loss and a more complete data set could not be collected
;
# Added during the CSD deposition process: Tuesday 30 June 2020 11:52 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        CFmoc
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H124 Cu4 N12 O28'
_chemical_formula_weight         3012.94

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                   16.005(3)
_cell_length_b                   17.777(4)
_cell_length_c                   20.441(4)
_cell_angle_alpha                104.91(3)
_cell_angle_beta                 109.45(3)
_cell_angle_gamma                104.86(3)
_cell_volume                     4912(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18278
_cell_measurement_theta_min      0.73
_cell_measurement_theta_max      17.86

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.486
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_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            61323
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.140
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             17261
_reflns_number_gt                14551
_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          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1202P)²+5.3928P] 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         17261
_refine_ls_number_parameters     959
_refine_ls_number_restraints     719
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.2170
_refine_ls_wR_factor_gt          0.2090
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.92860(3) 0.83495(3) 0.73630(2) 0.04384(13) Uani 1 1 d . U . . .
Cu2 Cu 0.96718(3) 0.72261(3) 0.65193(2) 0.04308(13) Uani 1 1 d . U . . .
O1_1 O 0.85093(17) 0.83803(16) 0.64027(13) 0.0495(6) Uani 1 1 d . U . . .
C1_1 C 0.8317(2) 0.7835(2) 0.57780(18) 0.0446(8) Uani 1 1 d . U . . .
N1_1 N 0.7321(2) 0.5317(2) 0.21690(17) 0.0533(8) Uani 1 1 d . U . . .
H1A_1 H 0.770230 0.507632 0.209506 0.064 Uiso 1 1 calc R U . . .
H1B_1 H 0.750587 0.571704 0.258894 0.064 Uiso 1 1 calc R U . . .
O2_1 O 0.87118(17) 0.73196(16) 0.56811(13) 0.0471(6) Uani 1 1 d . U . . .
C2_1 C 0.7535(2) 0.7811(2) 0.51029(19) 0.0438(7) Uani 1 1 d . U . . .
N2_1 N 0.3579(2) 0.4224(2) -0.00363(16) 0.0516(7) Uani 1 1 d . U . . .
H2_1 H 0.325713 0.451500 0.007611 0.062 Uiso 1 1 calc R U . . .
O3_1 O 0.94627(17) 0.27410(16) 0.25234(13) 0.0482(6) Uani 1 1 d . U . . .
C3_1 C 0.7021(3) 0.8321(2) 0.5177(2) 0.0542(9) Uani 1 1 d . U . . .
H3_1 H 0.718368 0.870934 0.564592 0.065 Uiso 1 1 calc R U . . .
O4_1 O 0.9900(2) 0.1869(2) 0.18183(15) 0.0607(7) Uani 1 1 d . U . . .
C4_1 C 0.6265(3) 0.8254(3) 0.4553(2) 0.0593(10) Uani 1 1 d . U . . .
H4_1 H 0.592079 0.859670 0.460624 0.071 Uiso 1 1 calc R U . . .
O5_1 O 0.34402(18) 0.30868(18) -0.09648(14) 0.0599(7) Uani 1 1 d . U . . .
C5_1 C 0.6021(2) 0.7681(2) 0.3856(2) 0.0501(8) Uani 1 1 d . U . . .
H5_1 H 0.550806 0.763515 0.344208 0.060 Uiso 1 1 calc R U . . .
O6_1 O 0.22047(17) 0.35006(18) -0.10249(14) 0.0583(7) Uani 1 1 d . U . . .
C7_1 C 0.7290(2) 0.7235(2) 0.43960(19) 0.0456(8) Uani 1 1 d . U . . .
H7_1 H 0.763341 0.689114 0.434402 0.055 Uiso 1 1 calc R U . . .
C8_1 C 0.6279(2) 0.6574(2) 0.30418(19) 0.0471(8) Uani 1 1 d . U . . .
C9_1 C 0.6040(2) 0.6056(3) 0.2438(2) 0.0497(8) Uani 1 1 d . U . . .
C10_1 C 0.5761(2) 0.5412(2) 0.17350(18) 0.0461(8) Uani 1 1 d . U . . .
C11_1 C 0.6420(2) 0.5062(2) 0.16182(18) 0.0456(8) Uani 1 1 d . U . . .
C12_1 C 0.6102(2) 0.4409(2) 0.09270(19) 0.0485(8) Uani 1 1 d . U . . .
C13_1 C 0.5169(3) 0.4132(2) 0.03673(19) 0.0491(8) Uani 1 1 d . U . . .
H13_1 H 0.497818 0.370783 -0.009017 0.059 Uiso 1 1 calc R U . . .
C14_1 C 0.4533(2) 0.4483(2) 0.04902(18) 0.0477(8) Uani 1 1 d . U . . .
C15_1 C 0.4831(2) 0.5128(2) 0.11730(19) 0.0472(8) Uani 1 1 d . U . . .
H15_1 H 0.440880 0.537336 0.125655 0.057 Uiso 1 1 calc R U . . .
C16_1 C 0.3121(3) 0.3567(3) -0.0697(2) 0.0524(9) Uani 1 1 d . U . . .
C17_1 C 0.1624(3) 0.2808(3) -0.1738(2) 0.0592(10) Uani 1 1 d . U . . .
H17A_1 H 0.172853 0.230116 -0.170850 0.071 Uiso 1 1 calc R U . . .
H17B_1 H 0.178852 0.293225 -0.212428 0.071 Uiso 1 1 calc R U . . .
C18_1 C 0.0587(3) 0.2688(3) -0.1918(2) 0.0600(10) Uani 1 1 d . U . . .
H18_1 H 0.045118 0.261751 -0.149979 0.072 Uiso 1 1 calc R U . . .
C19_1 C 0.0289(3) 0.3363(3) -0.2100(3) 0.0638(11) Uani 1 1 d . U . . .
C20_1 C 0.0657(3) 0.4220(3) -0.1682(3) 0.0802(15) Uani 1 1 d . U . . .
H20_1 H 0.116478 0.445266 -0.120915 0.096 Uiso 1 1 calc R U . . .
C21_1 C 0.0249(4) 0.4716(4) -0.1985(4) 0.0972(19) Uani 1 1 d . U . . .
H21_1 H 0.050077 0.529293 -0.171831 0.117 Uiso 1 1 calc R U . . .
C22_1 C -0.0507(4) 0.4386(4) -0.2662(4) 0.0968(18) Uani 1 1 d . U . . .
H22_1 H -0.078116 0.473776 -0.283789 0.116 Uiso 1 1 calc R U . . .
C23_1 C -0.0887(3) 0.3537(3) -0.3100(4) 0.0869(16) Uani 1 1 d . U . . .
H23_1 H -0.140263 0.331502 -0.356824 0.104 Uiso 1 1 calc R U . . .
C24_1 C -0.0466(3) 0.3033(3) -0.2812(3) 0.0655(11) Uani 1 1 d . U . . .
C25_1 C -0.0679(3) 0.2135(3) -0.3146(2) 0.0589(10) Uani 1 1 d . U . . .
C26_1 C -0.1335(3) 0.1526(3) -0.3843(2) 0.0683(12) Uani 1 1 d . U . . .
H26_1 H -0.173727 0.166783 -0.419500 0.082 Uiso 1 1 calc R U . . .
C27_1 C -0.1384(3) 0.0705(3) -0.4009(2) 0.0641(11) Uani 1 1 d . U . . .
H27_1 H -0.182016 0.029578 -0.447500 0.077 Uiso 1 1 calc R U . . .
C28_1 C -0.0789(3) 0.0489(3) -0.3487(2) 0.0621(10) Uani 1 1 d . U . . .
H28_1 H -0.083128 -0.006497 -0.360361 0.075 Uiso 1 1 calc R U . . .
C29_1 C -0.0127(3) 0.1095(3) -0.2788(2) 0.0596(10) Uani 1 1 d . U . . .
H29_1 H 0.027242 0.095006 -0.243723 0.072 Uiso 1 1 calc R U . . .
C30_1 C -0.0072(3) 0.1915(3) -0.2623(2) 0.0567(10) Uani 1 1 d . U . . .
C31_1 C 0.6716(3) 0.3982(3) 0.08157(19) 0.0496(8) Uani 1 1 d . U . . .
C32_1 C 0.7204(3) 0.3587(3) 0.07455(19) 0.0527(9) Uani 1 1 d . U . . .
C33_1 C 0.7744(3) 0.3074(3) 0.0670(2) 0.0573(9) Uani 1 1 d . U . . .
C34_1 C 0.7670(5) 0.2633(5) -0.0033(3) 0.103(2) Uani 1 1 d . U . . .
H34_1 H 0.727794 0.268513 -0.045753 0.124 Uiso 1 1 calc R U . . .
C35_1 C 0.8172(6) 0.2130(6) -0.0094(3) 0.137(3) Uani 1 1 d . U . . .
H35_1 H 0.814385 0.186205 -0.056110 0.164 Uiso 1 1 calc R U . . .
C36_1 C 0.8726(6) 0.2005(5) 0.0521(3) 0.116(3) Uani 1 1 d . U . . .
H36_1 H 0.903247 0.162998 0.046300 0.139 Uiso 1 1 calc R U . . .
C37_1 C 0.8819(3) 0.2448(3) 0.1227(2) 0.0610(10) Uani 1 1 d . U . . .
C38_1 C 0.8329(3) 0.2970(2) 0.1292(2) 0.0489(8) Uani 1 1 d . U . . .
H38_1 H 0.838844 0.326320 0.176392 0.059 Uiso 1 1 calc R U . . .
C39_1 C 0.9438(3) 0.2342(3) 0.1910(2) 0.0517(9) Uani 1 1 d . U . . .
C6_1 C 0.6537(2) 0.7170(2) 0.37676(19) 0.0460(8) Uani 1 1 d . U . . .
O1_2 O 0.8221(2) 0.73571(18) 0.71787(19) 0.0653(8) Uani 1 1 d . U . . .
N1_2 N 0.6656(3) 0.2105(2) 0.4786(2) 0.0687(10) Uani 1 1 d . U . . .
H1A_2 H 0.672208 0.262443 0.491021 0.082 Uiso 1 1 calc R U . . .
H1B_2 H 0.674566 0.186560 0.440647 0.082 Uiso 1 1 calc R U . . .
C1_2 C 0.8125(3) 0.6609(3) 0.6860(2) 0.0577(9) Uani 1 1 d . U . . .
O2_2 O 0.86366(18) 0.63893(16) 0.65563(15) 0.0533(6) Uani 1 1 d . U . . .
N2_2 N 0.5761(2) 0.03355(19) 0.65243(16) 0.0480(7) Uani 1 1 d . U . . .
H2_2 H 0.555135 0.056937 0.682474 0.058 Uiso 1 1 calc R U . . .
C2_2 C 0.7330(3) 0.5926(3) 0.6840(3) 0.0753(13) Uani 1 1 d . U . . .
O3_2 O 0.93589(17) 0.17607(16) 0.33789(13) 0.0488(6) Uani 1 1 d . U . . .
C3_2 C 0.6713(6) 0.6123(4) 0.7137(6) 0.148(4) Uani 1 1 d . U . . .
H3_2 H 0.678528 0.668037 0.733967 0.177 Uiso 1 1 calc R U . . .
O4_2 O 0.95871(17) 0.08027(17) 0.25694(13) 0.0503(6) Uani 1 1 d . U . . .
C5_2 C 0.5902(6) 0.4670(4) 0.6854(6) 0.156(4) Uani 1 1 d . U . . .
H5_2 H 0.543083 0.425319 0.687194 0.188 Uiso 1 1 calc R U . . .
O5_2 O 0.6110(3) -0.0839(2) 0.61653(19) 0.0735(8) Uani 1 1 d . U . . .
C6_2 C 0.6508(4) 0.4457(3) 0.6546(4) 0.0881(17) Uani 1 1 d . U . . .
O6_2 O 0.5575(3) -0.0585(2) 0.70544(18) 0.0721(8) Uani 1 1 d . U . . .
C7_2 C 0.7209(3) 0.5099(3) 0.6534(3) 0.0626(11) Uani 1 1 d . U . . .
H7_2 H 0.760378 0.496572 0.631555 0.075 Uiso 1 1 calc R U . . .
C8_2 C 0.6404(3) 0.3594(3) 0.6250(3) 0.0699(12) Uani 1 1 d . U . . .
C9_2 C 0.6329(3) 0.2883(3) 0.6034(3) 0.0608(10) Uani 1 1 d . U . . .
C10_2 C 0.6255(2) 0.2030(2) 0.5817(2) 0.0514(8) Uani 1 1 d . U . . .
C11_2 C 0.6407(3) 0.1658(3) 0.5194(2) 0.0508(8) Uani 1 1 d . U . . .
C12_2 C 0.6345(2) 0.0819(2) 0.50255(19) 0.0467(8) Uani 1 1 d . U . . .
C13_2 C 0.6133(2) 0.0375(2) 0.54589(19) 0.0460(8) Uani 1 1 d . U . . .
H13_2 H 0.608923 -0.017896 0.533627 0.055 Uiso 1 1 calc R U . . .
C14_2 C 0.5986(2) 0.0758(2) 0.60744(19) 0.0450(8) Uani 1 1 d . U . . .
C15_2 C 0.6045(2) 0.1578(2) 0.6244(2) 0.0468(8) Uani 1 1 d . U . . .
H15_2 H 0.594283 0.183502 0.665216 0.056 Uiso 1 1 calc R U . . .
C16_2 C 0.5840(3) -0.0396(3) 0.6532(2) 0.0579(10) Uani 1 1 d . U . . .
C17_2 C 0.5796(4) -0.1277(3) 0.7218(3) 0.0719(12) Uani 1 1 d . U . . .
H17A_2 H 0.646906 -0.117200 0.735937 0.086 Uiso 1 1 calc R U . . .
H17B_2 H 0.542350 -0.179620 0.678220 0.086 Uiso 1 1 calc R U . . .
C18_2 C 0.5545(4) -0.1337(3) 0.7855(3) 0.0859(16) Uani 1 1 d . U . . .
H18_2 H 0.576998 -0.077008 0.822632 0.103 Uiso 1 1 calc R U . . .
C19_2 C 0.4478(5) -0.1783(4) 0.7628(3) 0.0851(15) Uani 1 1 d . U . . .
C20_2 C 0.3729(5) -0.1609(5) 0.7242(4) 0.111(2) Uani 1 1 d . U . . .
H20_2 H 0.382176 -0.115895 0.708605 0.133 Uiso 1 1 calc R U . . .
C21_2 C 0.2780(6) -0.2147(5) 0.7083(5) 0.122(3) Uani 1 1 d . U . . .
H21_2 H 0.225333 -0.204527 0.681488 0.147 Uiso 1 1 calc R U . . .
C22_2 C 0.2646(5) -0.2796(5) 0.7318(5) 0.117(2) Uani 1 1 d . U . . .
H22_2 H 0.203190 -0.313215 0.721669 0.141 Uiso 1 1 calc R U . . .
C23_2 C 0.3449(5) -0.2965(4) 0.7722(4) 0.1007(19) Uani 1 1 d . U . . .
H23_2 H 0.336075 -0.340987 0.788436 0.121 Uiso 1 1 calc R U . . .
C24_2 C 0.4358(4) -0.2462(4) 0.7870(3) 0.0851(15) Uani 1 1 d . U . . .
C25_2 C 0.5290(4) -0.2497(4) 0.8254(3) 0.0943(18) Uani 1 1 d . U . . .
C26_2 C 0.5515(5) -0.3038(5) 0.8571(4) 0.132(3) Uani 1 1 d . U . . .
H26_2 H 0.504401 -0.346212 0.858199 0.159 Uiso 1 1 calc R U . . .
C27_2 C 0.6498(5) -0.2943(6) 0.8890(5) 0.173(5) Uani 1 1 d . U . . .
H27_2 H 0.667440 -0.331159 0.910631 0.208 Uiso 1 1 calc R U . . .
C28_2 C 0.7178(6) -0.2303(6) 0.8875(5) 0.179(5) Uani 1 1 d . U . . .
H28_2 H 0.781841 -0.223205 0.909402 0.215 Uiso 1 1 calc R U . . .
C29_2 C 0.6928(5) -0.1764(5) 0.8539(4) 0.136(3) Uani 1 1 d . U . . .
H29_2 H 0.739280 -0.133803 0.852418 0.163 Uiso 1 1 calc R U . . .
C30_2 C 0.6005(4) -0.1861(4) 0.8233(3) 0.0922(17) Uani 1 1 d . U . . .
C31_2 C 0.6569(3) 0.0441(2) 0.4428(2) 0.0503(8) Uani 1 1 d . U . . .
C32_2 C 0.6818(3) 0.0175(2) 0.3952(2) 0.0510(9) Uani 1 1 d . U . . .
C33_2 C 0.7200(2) -0.0072(2) 0.34278(19) 0.0493(8) Uani 1 1 d . U . . .
C34_2 C 0.6882(3) -0.0898(3) 0.2941(2) 0.0585(10) Uani 1 1 d . U . . .
H34_2 H 0.639702 -0.131621 0.294357 0.070 Uiso 1 1 calc R U . . .
C35_2 C 0.7287(3) -0.1096(3) 0.2451(2) 0.0620(11) Uani 1 1 d . U . . .
H35_2 H 0.706085 -0.164748 0.211863 0.074 Uiso 1 1 calc R U . . .
C36_2 C 0.8024(3) -0.0488(2) 0.2450(2) 0.0528(9) Uani 1 1 d . U . . .
H36_2 H 0.829861 -0.063267 0.212476 0.063 Uiso 1 1 calc R U . . .
C37_2 C 0.8356(2) 0.0345(2) 0.29360(18) 0.0467(8) Uani 1 1 d . U . . .
C38_2 C 0.7938(2) 0.0547(2) 0.34195(18) 0.0472(8) Uani 1 1 d . U . . .
H38_2 H 0.815280 0.110061 0.374248 0.057 Uiso 1 1 calc R U . . .
C39_2 C 0.9162(2) 0.1014(2) 0.29580(18) 0.0468(8) Uani 1 1 d . U . . .
C4_2 C 0.6000(7) 0.5496(4) 0.7130(7) 0.195(5) Uani 1 1 d . U . . .
H4_2 H 0.557615 0.562939 0.731397 0.234 Uiso 1 1 calc R U . . .
O1_3 O 0.8912(2) 0.92276(18) 0.80233(15) 0.0572(6) Uani 1 1 d . U . . .
N1_3 N 0.8419(3) 1.0329(3) 0.8160(2) 0.0747(11) Uani 1 1 d . U . . .
C2_3 C 0.8667(8) 1.0475(6) 0.8948(4) 0.159(4) Uani 1 1 d . U . . .
H2A_3 H 0.809538 1.035497 0.902573 0.239 Uiso 1 1 calc R U . . .
H2B_3 H 0.908160 1.105021 0.924846 0.239 Uiso 1 1 calc R U . . .
H2C_3 H 0.898754 1.011419 0.908927 0.239 Uiso 1 1 calc R U . . .
C3_3 C 0.8056(4) 1.0883(3) 0.7853(3) 0.0799(14) Uani 1 1 d . U . . .
H3A_3 H 0.788505 1.068625 0.732480 0.120 Uiso 1 1 calc R U . . .
H3B_3 H 0.853860 1.143934 0.809270 0.120 Uiso 1 1 calc R U . . .
H3C_3 H 0.750167 1.089305 0.793514 0.120 Uiso 1 1 calc R U . . .
C1_3 C 0.8547(3) 0.9692(3) 0.7762(2) 0.0597(10) Uani 1 1 d . U . . .
H1_3 H 0.835322 0.957959 0.725338 0.072 Uiso 1 1 calc R U . . .
O1_4 O 1.0075(3) 0.6424(2) 0.5811(2) 0.0782(9) Uani 1 1 d . U . . .
N1_4 N 0.9909(10) 0.5747(7) 0.4572(6) 0.189(4) Uani 1 1 d . U . . .
C2_4 C 1.1034(11) 0.6009(7) 0.4902(7) 0.198(5) Uani 1 1 d . U . . .
H2A_4 H 1.118581 0.558235 0.462366 0.297 Uiso 1 1 calc R U . . .
H2B_4 H 1.128022 0.607121 0.541796 0.297 Uiso 1 1 calc R U . . .
H2C_4 H 1.131791 0.653208 0.486344 0.297 Uiso 1 1 calc R U . . .
C3_4 C 0.9225(10) 0.5250(8) 0.3858(6) 0.220(6) Uani 1 1 d . U . . .
H3A_4 H 0.913701 0.559064 0.356347 0.330 Uiso 1 1 calc R U . . .
H3B_4 H 0.863309 0.498587 0.387424 0.330 Uiso 1 1 calc R U . . .
H3C_4 H 0.942750 0.482791 0.363604 0.330 Uiso 1 1 calc R U . . .
C1_4 C 0.9599(10) 0.6072(7) 0.5165(5) 0.170(4) Uani 1 1 d . U . . .
H1_4 H 0.895312 0.598534 0.500243 0.204 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 O4_1_$1 1.947(3) 2_766 ?
Cu1 O1_2 1.961(3) . ?
Cu1 O1_1 1.966(3) . ?
Cu1 O4_2_$1 1.969(3) 2_766 ?
Cu1 O1_3 2.133(3) . ?
Cu1 Cu2 2.6294(10) . ?
Cu2 O2_2 1.960(3) . ?
Cu2 O3_1_$1 1.961(3) 2_766 ?
Cu2 O2_1 1.962(3) . ?
Cu2 O3_2_$1 1.963(3) 2_766 ?
Cu2 O1_4 2.140(3) . ?
O1_1 C1_1 1.270(4) . ?
C1_1 O2_1 1.251(4) . ?
C1_1 C2_1 1.505(5) . ?
N1_1 C11_1 1.369(4) . ?
C2_1 C3_1 1.383(5) . ?
C2_1 C7_1 1.395(5) . ?
N2_1 C16_1 1.348(5) . ?
N2_1 C14_1 1.412(4) . ?
O3_1 C39_1 1.254(5) . ?
C3_1 C4_1 1.387(6) . ?
O4_1 C39_1 1.273(5) . ?
C4_1 C5_1 1.378(5) . ?
O5_1 C16_1 1.208(5) . ?
C5_1 C6_1 1.393(5) . ?
O6_1 C16_1 1.353(5) . ?
O6_1 C17_1 1.446(4) . ?
C7_1 C6_1 1.392(5) . ?
C8_1 C9_1 1.199(5) . ?
C8_1 C6_1 1.433(5) . ?
C9_1 C10_1 1.428(5) . ?
C10_1 C15_1 1.402(5) . ?
C10_1 C11_1 1.409(5) . ?
C11_1 C12_1 1.406(5) . ?
C12_1 C13_1 1.406(5) . ?
C12_1 C31_1 1.427(5) . ?
C13_1 C14_1 1.379(5) . ?
C14_1 C15_1 1.395(5) . ?
C17_1 C18_1 1.518(5) . ?
C18_1 C19_1 1.488(7) . ?
C18_1 C30_1 1.517(6) . ?
C19_1 C20_1 1.390(7) . ?
C19_1 C24_1 1.396(6) . ?
C20_1 C21_1 1.376(8) . ?
C21_1 C22_1 1.351(9) . ?
C22_1 C23_1 1.386(8) . ?
C23_1 C24_1 1.386(7) . ?
C24_1 C25_1 1.461(6) . ?
C25_1 C26_1 1.390(6) . ?
C25_1 C30_1 1.400(6) . ?
C26_1 C27_1 1.385(7) . ?
C27_1 C28_1 1.384(6) . ?
C28_1 C29_1 1.393(6) . ?
C29_1 C30_1 1.380(6) . ?
C31_1 C32_1 1.196(5) . ?
C32_1 C33_1 1.421(6) . ?
C33_1 C38_1 1.395(5) . ?
C33_1 C34_1 1.398(6) . ?
C34_1 C35_1 1.357(8) . ?
C35_1 C36_1 1.386(7) . ?
C36_1 C37_1 1.392(6) . ?
C37_1 C38_1 1.369(6) . ?
C37_1 C39_1 1.507(5) . ?
O1_2 C1_2 1.265(5) . ?
N1_2 C11_2 1.373(5) . ?
C1_2 O2_2 1.259(5) . ?
C1_2 C2_2 1.498(6) . ?
N2_2 C16_2 1.341(5) . ?
N2_2 C14_2 1.405(4) . ?
C2_2 C7_2 1.375(6) . ?
C2_2 C3_2 1.390(7) . ?
O3_2 C39_2 1.272(5) . ?
C3_2 C4_2 1.370(8) . ?
O4_2 C39_2 1.254(4) . ?
C5_2 C4_2 1.376(9) . ?
C5_2 C6_2 1.398(7) . ?
O5_2 C16_2 1.207(5) . ?
C6_2 C7_2 1.392(6) . ?
C6_2 C8_2 1.439(7) . ?
O6_2 C16_2 1.358(5) . ?
O6_2 C17_2 1.451(6) . ?
C8_2 C9_2 1.187(6) . ?
C9_2 C10_2 1.427(6) . ?
C10_2 C15_2 1.392(5) . ?
C10_2 C11_2 1.405(6) . ?
C11_2 C12_2 1.412(6) . ?
C12_2 C13_2 1.394(5) . ?
C12_2 C31_2 1.436(5) . ?
C13_2 C14_2 1.393(5) . ?
C14_2 C15_2 1.380(5) . ?
C17_2 C18_2 1.505(7) . ?
C18_2 C30_2 1.532(8) . ?
C18_2 C19_2 1.532(8) . ?
C19_2 C20_2 1.358(9) . ?
C19_2 C24_2 1.412(7) . ?
C20_2 C21_2 1.446(10) . ?
C21_2 C22_2 1.356(9) . ?
C22_2 C23_2 1.429(9) . ?
C23_2 C24_2 1.380(8) . ?
C24_2 C25_2 1.462(9) . ?
C25_2 C26_2 1.348(9) . ?
C25_2 C30_2 1.409(8) . ?
C26_2 C27_2 1.434(11) . ?
C27_2 C28_2 1.374(10) . ?
C28_2 C29_2 1.380(10) . ?
C29_2 C30_2 1.342(9) . ?
C31_2 C32_2 1.204(5) . ?
C32_2 C33_2 1.429(5) . ?
C33_2 C34_2 1.391(6) . ?
C33_2 C38_2 1.401(5) . ?
C34_2 C35_2 1.383(6) . ?
C35_2 C36_2 1.383(5) . ?
C36_2 C37_2 1.396(5) . ?
C37_2 C38_2 1.390(5) . ?
C37_2 C39_2 1.492(5) . ?
O1_3 C1_3 1.255(5) . ?
N1_3 C1_3 1.320(6) . ?
N1_3 C3_3 1.440(7) . ?
N1_3 C2_3 1.458(8) . ?
O1_4 C1_4 1.173(10) . ?
N1_4 C3_4 1.373(13) . ?
N1_4 C1_4 1.496(13) . ?
N1_4 C2_4 1.585(15) . ?

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
O4_1 Cu1 O1_2 88.65(14) 2_766 . ?
O4_1 Cu1 O1_1 167.90(11) 2_766 . ?
O1_2 Cu1 O1_1 88.99(13) . . ?
O4_1 Cu1 O4_2_$1 90.44(13) 2_766 2_766 ?
O1_2 Cu1 O4_2_$1 169.46(12) . 2_766 ?
O1_1 Cu1 O4_2_$1 89.71(11) . 2_766 ?
O4_1 Cu1 O1_3 96.87(12) 2_766 . ?
O1_2 Cu1 O1_3 95.17(12) . . ?
O1_1 Cu1 O1_3 95.16(11) . . ?
O4_2 Cu1 O1_3 95.36(11) 2_766 . ?
O4_1 Cu1 Cu2 84.24(9) 2_766 . ?
O1_2 Cu1 Cu2 82.76(9) . . ?
O1_1 Cu1 Cu2 83.69(8) . . ?
O4_2 Cu1 Cu2 86.71(8) 2_766 . ?
O1_3 Cu1 Cu2 177.64(8) . . ?
O2_2 Cu2 O3_1_$1 88.34(11) . 2_766 ?
O2_2 Cu2 O2_1 88.69(11) . . ?
O3_1 Cu2 O2_1 168.80(10) 2_766 . ?
O2_2 Cu2 O3_2_$1 167.54(11) . 2_766 ?
O3_1 Cu2 O3_2_$1 90.27(11) 2_766 2_766 ?
O2_1 Cu2 O3_2_$1 90.31(11) . 2_766 ?
O2_2 Cu2 O1_4 100.43(13) . . ?
O3_1 Cu2 O1_4 97.37(13) 2_766 . ?
O2_1 Cu2 O1_4 93.78(13) . . ?
O3_2 Cu2 O1_4 92.03(13) 2_766 . ?
O2_2 Cu2 Cu1 85.73(9) . . ?
O3_1 Cu2 Cu1 84.31(8) 2_766 . ?
O2_1 Cu2 Cu1 84.71(8) . . ?
O3_2 Cu2 Cu1 81.81(8) 2_766 . ?
O1_4 Cu2 Cu1 173.64(10) . . ?
C1_1 O1_1 Cu1 122.2(3) . . ?
O2_1 C1_1 O1_1 125.8(3) . . ?
O2_1 C1_1 C2_1 118.1(3) . . ?
O1_1 C1_1 C2_1 116.1(3) . . ?
C1_1 O2_1 Cu2 122.2(2) . . ?
C3_1 C2_1 C7_1 119.4(3) . . ?
C3_1 C2_1 C1_1 121.0(3) . . ?
C7_1 C2_1 C1_1 119.5(3) . . ?
C16_1 N2_1 C14_1 126.6(3) . . ?
C39_1 O3_1 Cu2_$1 122.4(2) . 2_766 ?
C2_1 C3_1 C4_1 120.2(3) . . ?
C39_1 O4_1 Cu1_$1 122.9(2) . 2_766 ?
C5_1 C4_1 C3_1 120.3(4) . . ?
C4_1 C5_1 C6_1 120.5(3) . . ?
C16_1 O6_1 C17_1 114.7(3) . . ?
C6_1 C7_1 C2_1 120.7(3) . . ?
C9_1 C8_1 C6_1 177.8(4) . . ?
C8_1 C9_1 C10_1 177.2(4) . . ?
C15_1 C10_1 C11_1 120.8(3) . . ?
C15_1 C10_1 C9_1 119.6(3) . . ?
C11_1 C10_1 C9_1 119.5(3) . . ?
N1_1 C11_1 C12_1 121.0(3) . . ?
N1_1 C11_1 C10_1 121.4(3) . . ?
C12_1 C11_1 C10_1 117.4(3) . . ?
C13_1 C12_1 C11_1 121.2(4) . . ?
C13_1 C12_1 C31_1 119.6(3) . . ?
C11_1 C12_1 C31_1 119.1(3) . . ?
C14_1 C13_1 C12_1 120.6(3) . . ?
C13_1 C14_1 C15_1 119.2(3) . . ?
C13_1 C14_1 N2_1 123.9(3) . . ?
C15_1 C14_1 N2_1 116.8(3) . . ?
C14_1 C15_1 C10_1 120.7(3) . . ?
O5_1 C16_1 N2_1 127.4(3) . . ?
O5_1 C16_1 O6_1 123.6(3) . . ?
N2_1 C16_1 O6_1 108.9(4) . . ?
O6_1 C17_1 C18_1 107.3(3) . . ?
C19_1 C18_1 C30_1 102.8(3) . . ?
C19_1 C18_1 C17_1 115.9(4) . . ?
C30_1 C18_1 C17_1 110.3(4) . . ?
C20_1 C19_1 C24_1 119.6(5) . . ?
C20_1 C19_1 C18_1 129.9(4) . . ?
C24_1 C19_1 C18_1 110.4(4) . . ?
C21_1 C20_1 C19_1 118.3(5) . . ?
C22_1 C21_1 C20_1 121.6(5) . . ?
C21_1 C22_1 C23_1 121.9(6) . . ?
C22_1 C23_1 C24_1 117.2(5) . . ?
C23_1 C24_1 C19_1 121.3(5) . . ?
C23_1 C24_1 C25_1 129.9(4) . . ?
C19_1 C24_1 C25_1 108.8(4) . . ?
C26_1 C25_1 C30_1 119.8(4) . . ?
C26_1 C25_1 C24_1 132.0(4) . . ?
C30_1 C25_1 C24_1 108.2(4) . . ?
C27_1 C26_1 C25_1 119.4(4) . . ?
C28_1 C27_1 C26_1 120.6(4) . . ?
C27_1 C28_1 C29_1 120.4(4) . . ?
C30_1 C29_1 C28_1 119.2(4) . . ?
C29_1 C30_1 C25_1 120.6(4) . . ?
C29_1 C30_1 C18_1 129.7(4) . . ?
C25_1 C30_1 C18_1 109.7(4) . . ?
C32_1 C31_1 C12_1 175.2(4) . . ?
C31_1 C32_1 C33_1 176.1(4) . . ?
C38_1 C33_1 C34_1 118.3(4) . . ?
C38_1 C33_1 C32_1 120.8(3) . . ?
C34_1 C33_1 C32_1 120.9(4) . . ?
C35_1 C34_1 C33_1 119.9(4) . . ?
C34_1 C35_1 C36_1 121.6(5) . . ?
C35_1 C36_1 C37_1 119.3(5) . . ?
C38_1 C37_1 C36_1 119.1(4) . . ?
C38_1 C37_1 C39_1 120.4(3) . . ?
C36_1 C37_1 C39_1 120.5(4) . . ?
C37_1 C38_1 C33_1 121.8(4) . . ?
O3_1 C39_1 O4_1 125.5(4) . . ?
O3_1 C39_1 C37_1 116.8(3) . . ?
O4_1 C39_1 C37_1 117.6(3) . . ?
C7_1 C6_1 C5_1 119.0(3) . . ?
C7_1 C6_1 C8_1 120.7(3) . . ?
C5_1 C6_1 C8_1 120.3(3) . . ?
C1_2 O1_2 Cu1 124.0(3) . . ?
O2_2 C1_2 O1_2 125.8(4) . . ?
O2_2 C1_2 C2_2 117.3(4) . . ?
O1_2 C1_2 C2_2 117.0(4) . . ?
C1_2 O2_2 Cu2 120.9(3) . . ?
C16_2 N2_2 C14_2 126.6(3) . . ?
C7_2 C2_2 C3_2 119.4(4) . . ?
C7_2 C2_2 C1_2 120.3(4) . . ?
C3_2 C2_2 C1_2 120.3(4) . . ?
C39_2 O3_2 Cu2_$1 125.5(2) . 2_766 ?
C4_2 C3_2 C2_2 119.9(5) . . ?
C39_2 O4_2 Cu1_$1 119.9(2) . 2_766 ?
C4_2 C5_2 C6_2 120.1(5) . . ?
C7_2 C6_2 C5_2 118.3(5) . . ?
C7_2 C6_2 C8_2 121.3(4) . . ?
C5_2 C6_2 C8_2 120.4(4) . . ?
C16_2 O6_2 C17_2 114.2(4) . . ?
C2_2 C7_2 C6_2 121.3(4) . . ?
C9_2 C8_2 C6_2 177.5(6) . . ?
C8_2 C9_2 C10_2 176.7(5) . . ?
C15_2 C10_2 C11_2 120.6(4) . . ?
C15_2 C10_2 C9_2 118.5(4) . . ?
C11_2 C10_2 C9_2 120.8(4) . . ?
N1_2 C11_2 C10_2 121.4(4) . . ?
N1_2 C11_2 C12_2 121.0(4) . . ?
C10_2 C11_2 C12_2 117.5(3) . . ?
C13_2 C12_2 C11_2 121.0(3) . . ?
C13_2 C12_2 C31_2 120.0(4) . . ?
C11_2 C12_2 C31_2 118.9(3) . . ?
C14_2 C13_2 C12_2 120.4(4) . . ?
C15_2 C14_2 C13_2 119.0(3) . . ?
C15_2 C14_2 N2_2 118.4(3) . . ?
C13_2 C14_2 N2_2 122.6(3) . . ?
C14_2 C15_2 C10_2 121.4(3) . . ?
O5_2 C16_2 N2_2 129.0(4) . . ?
O5_2 C16_2 O6_2 122.2(4) . . ?
N2_2 C16_2 O6_2 108.8(3) . . ?
O6_2 C17_2 C18_2 106.5(4) . . ?
C17_2 C18_2 C30_2 111.7(5) . . ?
C17_2 C18_2 C19_2 114.8(5) . . ?
C30_2 C18_2 C19_2 103.2(4) . . ?
C20_2 C19_2 C24_2 122.4(6) . . ?
C20_2 C19_2 C18_2 128.8(5) . . ?
C24_2 C19_2 C18_2 108.8(5) . . ?
C19_2 C20_2 C21_2 117.7(5) . . ?
C22_2 C21_2 C20_2 121.1(7) . . ?
C21_2 C22_2 C23_2 119.9(7) . . ?
C24_2 C23_2 C22_2 119.6(6) . . ?
C23_2 C24_2 C19_2 119.4(6) . . ?
C23_2 C24_2 C25_2 131.1(5) . . ?
C19_2 C24_2 C25_2 109.5(5) . . ?
C26_2 C25_2 C30_2 120.6(6) . . ?
C26_2 C25_2 C24_2 130.0(6) . . ?
C30_2 C25_2 C24_2 109.4(5) . . ?
C25_2 C26_2 C27_2 118.3(6) . . ?
C28_2 C27_2 C26_2 119.5(7) . . ?
C27_2 C28_2 C29_2 121.1(8) . . ?
C30_2 C29_2 C28_2 119.2(6) . . ?
C29_2 C30_2 C25_2 121.3(6) . . ?
C29_2 C30_2 C18_2 129.6(5) . . ?
C25_2 C30_2 C18_2 109.0(5) . . ?
C32_2 C31_2 C12_2 175.2(4) . . ?
C31_2 C32_2 C33_2 174.4(4) . . ?
C34_2 C33_2 C38_2 119.0(3) . . ?
C34_2 C33_2 C32_2 122.8(3) . . ?
C38_2 C33_2 C32_2 118.2(4) . . ?
C35_2 C34_2 C33_2 119.9(4) . . ?
C36_2 C35_2 C34_2 121.0(4) . . ?
C35_2 C36_2 C37_2 120.0(4) . . ?
C38_2 C37_2 C36_2 119.0(3) . . ?
C38_2 C37_2 C39_2 119.6(3) . . ?
C36_2 C37_2 C39_2 121.3(3) . . ?
C37_2 C38_2 C33_2 121.0(4) . . ?
O4_2 C39_2 O3_2 125.4(3) . . ?
O4_2 C39_2 C37_2 118.4(3) . . ?
O3_2 C39_2 C37_2 116.2(3) . . ?
C3_2 C4_2 C5_2 120.9(5) . . ?
C1_3 O1_3 Cu1 120.6(3) . . ?
C1_3 N1_3 C3_3 123.0(4) . . ?
C1_3 N1_3 C2_3 117.9(5) . . ?
C3_3 N1_3 C2_3 119.1(5) . . ?
O1_3 C1_3 N1_3 124.5(4) . . ?
C1_4 O1_4 Cu2 122.1(7) . . ?
C3_4 N1_4 C1_4 118.9(13) . . ?
C3_4 N1_4 C2_4 129.3(11) . . ?
C1_4 N1_4 C2_4 111.7(10) . . ?
O1_4 C1_4 N1_4 127.5(12) . . ?

_refine_diff_density_max         0.941
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.072


_exptl_crystal_recrystallization_method 'slow-vapour diffusion'
