# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
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data_ad_mof_o22_c2
_database_code_depnum_ccdc_archive 'CCDC 2044634'
loop_
_audit_author_name
_audit_author_address
'Sergiu Shova'
;Petru Poni Institute of Macromolecular Chemistry, Romanian Academy
Romania
;
_audit_update_record             
;
2020-11-15 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_audit_creation_date             2020-11-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C912 H1080 Cu96 N192 O288)'
_chemical_formula_sum            'C114 H135 Cu12 N24 O36'
_chemical_formula_weight         3179.93
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cu Cu 0.3450 1.2548 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_H-M_alt        'I 2 3'
_space_group_name_Hall           'I 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'

_cell_length_a                   36.336(4)
_cell_length_b                   36.336(4)
_cell_length_c                   36.336(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     47975(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    53672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.796
_cell_measurement_theta_min      1.104
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             12984
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            219765
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        22.796
_diffrn_reflns_theta_max         22.796
_diffrn_reflns_theta_min         1.104
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Arinax MD2S/Pilatus 6M, XRD2 beamline'
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   ?
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9839
_reflns_number_total             11372
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_coef       0.00003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         11372
_refine_ls_number_restraints     434
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1544P)²+45.6318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2087
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.75(2)
 0.25(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C9X-C8X = C8-C9 = C16X-C12X = C16-C12 = C11-C17 = C11X-C17X
 1.5 with sigma of 0.01
 C23X-C24X = C23-C24 = C25-C21 = C25X-C21X = C19X-C26X = C19-C26
 1.5 with sigma of 0.01
 N7-C25 = N7X-C25X = N5-C24 = N5X-C24X = N3-C27 = N3X-C27X = N1-C4 = N1X-C4X
 1.27 with sigma of 0.001
 N1X-C4X = N1-C4
 1.4 with sigma of 0.01
 N7-C35 = N7X-C35X
 1.4 with sigma of 0.01
 N3X-C27X = N3-C27
 1.4 with sigma of 0.01
 N1X-C4X = N1-C4 = N7X-C35X = N7-C35 = N3-C27 = N3X-C27X = N5-C31 = N5X-C31X
 1.4 with sigma of 0.01
 C28X-C27X = C27-C28 = C35X-C36X = C35-C36 = C31X-C32X = C32-C31 = C5X-C4X =
 C4-C5
 1.46 with sigma of 0.01
 N2X-C7X \\sim N2-C7 \\sim N2X-C6X \\sim N2-C6 \\sim N6X-C33X \\sim N6-C34
\\sim N6X-C34X \\sim N6-C33 ~
 N4X-C29X \\sim N4-C29 \\sim N4X-C30X \\sim N4-C30 \\sim N8X-C38X \\sim N8-C38
\\sim N8X-C37X \\sim N8-C37
 with sigma of 0.01
 N7X-C25X \\sim N7-C25 \\sim N3X-C27X \\sim N3-C27 \\sim N1X-C3X \\sim N1-C3
 with sigma of 0.01
 C28X-C27X \\sim C31X-C32 \\sim C36-C35X \\sim C5X-C4X
 with sigma of 0.01
 O9-C16 \\sim O9X-C16X \\sim O8-C16 \\sim O8X-C16X \\sim O7-C15 \\sim O7X-C15X
\\sim O6-C15 \\sim O6X-C15X
 \\sim O2X-C17X \\sim O2-C17 \\sim O3X-C17X \\sim O3-C17 \\sim O5X-C8X \\sim
O5-C8 \\sim O4-C8 \\sim O4X-C8X
 with sigma of 0.01
 Cu2X-O10X \\sim Cu2-O10 \\sim Cu2X-O4X \\sim Cu2-O4 \\sim Cu4X-O12X \\sim
Cu4-O12 \\sim Cu3X-O11X ~
 Cu3-O11 \\sim Cu1-O1 \\sim Cu1X-O1X
 with sigma of 0.01
 Cu3-N6 \\sim Cu3X-N6X \\sim Cu2X-N4X \\sim Cu2-N4 \\sim Cu1-N2 \\sim Cu1X-N2X
\\sim Cu4X-N8X \\sim Cu4-N8
 with sigma of 0.01
 Cu4X-N7X \\sim Cu4-N7 \\sim Cu3-N5 \\sim Cu3X-N5X \\sim Cu2-N4 \\sim Cu2X-N4X
\\sim Cu1-N1 \\sim Cu1X-N1X
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu1X) = Uanis(Cu3X) = Uanis(Cu2X) = Uanis(Cu4) = Uanis(Cu2) = Uanis(Cu4X)
= Uanis(Cu3) = Uanis(Cu1)
Uiso(N3) = Uiso(N3X) = Uiso(N7) = Uiso(N7X) = Uiso(N5) = Uiso(N5X) = Uiso(N1X)
= Uiso(N1)
Uiso(N4X) = Uiso(N4) = Uiso(N8X) = Uiso(N8) = Uiso(N6) = Uiso(N6X) = Uiso(N2) =
Uiso(N2X)
Uiso(O11) = Uiso(O11X) = Uiso(O12) = Uiso(O12X) = Uiso(O10X) = Uiso(O10)
Uiso(O2X) = Uiso(O2) = Uiso(O3X) = Uiso(O3) = Uiso(O4X) = Uiso(O4) = Uiso(O5X)
= Uiso(O5) = Uiso(O6X) = Uiso(O6) = Uiso(O7X) = Uiso(O7) = Uiso(O8X) = Uiso(O8)
= Uiso(O9X) = Uiso(O9)
Uiso(O1X) = Uiso(O1)
Uiso(C23) = Uiso(C21) = Uiso(C20) = Uiso(C19) = Uiso(C18) = Uiso(C18X) =
Uiso(C23X) = Uiso(C21X) = Uiso(C20X) = Uiso(C19X) = Uiso(C22) = Uiso(C22X)
Uiso(C13X) = Uiso(C14X) = Uiso(C9X) = Uiso(C10X) = Uiso(C11X) = Uiso(C12X) =
Uiso(C13) = Uiso(C14) = Uiso(C9) = Uiso(C10) = Uiso(C11) = Uiso(C12)
Uiso(C24X) = Uiso(C24) = Uiso(C25X) = Uiso(C25) = Uiso(C26) = Uiso(C26X)
Uiso(C16X) = Uiso(C16) = Uiso(C15) = Uiso(C15X) = Uiso(C8) = Uiso(C8X) =
Uiso(C17) = Uiso(C17X)
Uiso(C38X) = Uiso(C38) = Uiso(C37X) = Uiso(C37) = Uiso(C30X) = Uiso(C29X) =
Uiso(C29) = Uiso(C30) = Uiso(C6) = Uiso(C6X) = Uiso(C7) = Uiso(C7X) =
Uiso(C33X) = Uiso(C33) = Uiso(C34) = Uiso(C34X)
Uiso(C35X) = Uiso(C35) = Uiso(C36X) = Uiso(C36) = Uiso(C27X) = Uiso(C27) =
Uiso(C28) = Uiso(C28X) = Uiso(C32X) = Uiso(C32) = Uiso(C31X) = Uiso(C31) =
Uiso(C2) = Uiso(C4) = Uiso(C4X) = Uiso(C5) = Uiso(C5X)
5. Others
 Fixed Sof: Cu1(0.5) Cu2(0.5) Cu3(0.5) Cu4(0.5) O1(0.5) O2(0.5) O3(0.5)
 O4(0.5) O5(0.5) O6(0.5) O7(0.5) O8(0.5) O9(0.5) O10(0.5) O11(0.5) O12(0.5)
 N1(0.5) N2(0.5) N3(0.5) N4(0.5) N5(0.5) N6(0.5) N7(0.5) N8(0.5) C17(0.5)
 C13(0.5) H13(0.5) C14(0.5) C9(0.5) C10(0.5) H10(0.5) C11(0.5) C12(0.5)
 C16(0.5) C8(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5) C35(0.5) H35A(0.5)
 H35B(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C24(0.5) H24(0.5) C31(0.5)
 H31A(0.5) H31B(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) H6C(0.5) C5(0.5) H5A(0.5) H5B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C2(0.5)
 C1(0.5) C3(0.5) H3(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C15(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C28(0.5) H28A(0.5) H28B(0.5) C23(0.5) C22(0.5) C21(0.5)
 C20(0.5) C19(0.5) C18(0.5) C25(0.5) H25(0.5) C32(0.5) H32A(0.5) H32B(0.5)
 Cu1X(0.5) Cu2X(0.5) Cu3X(0.5) Cu4X(0.5) O1X(0.5) O2X(0.5) O3X(0.5) O4X(0.5)
 O5X(0.5) O6X(0.5) O7X(0.5) O8X(0.5) O9X(0.5) O10X(0.5) O11X(0.5) O12X(0.5)
 N1X(0.5) N2X(0.5) N3X(0.5) N4X(0.5) N5X(0.5) N6X(0.5) N7X(0.5) N8X(0.5)
 C17X(0.5) C25X(0.5) H25X(0.5) C32X(0.5) H32C(0.5) H32D(0.5) C2X(0.5) C3X(0.5)
 H3X(0.5) C5X(0.5) H5XA(0.5) H5XB(0.5) C7X(0.5) H7XA(0.5) H7XB(0.5) H7XC(0.5)
 C6X(0.5) H6XA(0.5) H6XB(0.5) H6XC(0.5) C15X(0.5) C13X(0.5) H13X(0.5) C14X(0.5)
 C9X(0.5) C10X(0.5) H10X(0.5) C11X(0.5) C12X(0.5) C33X(0.5) H33D(0.5) H33E(0.5)
 H33F(0.5) C34X(0.5) H34D(0.5) H34E(0.5) H34F(0.5) C37X(0.5) H37D(0.5)
 H37E(0.5) H37F(0.5) C38X(0.5) H38D(0.5) H38E(0.5) H38F(0.5) C16X(0.5)
 C24X(0.5) H24X(0.5) C36X(0.5) H36C(0.5) H36D(0.5) C8X(0.5) C29X(0.5) H29D(0.5)
 H29E(0.5) H29F(0.5) C27X(0.5) H27X(0.5) C28X(0.5) H28C(0.5) H28D(0.5)
 C30X(0.5) H30D(0.5) H30E(0.5) H30F(0.5) C26X(0.5) H26X(0.5) C18X(0.5)
 C23X(0.5) C22X(0.5) C21X(0.5) C20X(0.5) C19X(0.5) C35X(0.5) H35C(0.5)
 H35D(0.5) C31X(0.5) H31C(0.5) H31D(0.5) C4X(0.5) H4XA(0.5) H4XB(0.5) C1X(0.5)
6.a Riding coordinates:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C33(H33A,H33B,
 H33C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C34(H34A,H34B,H34C), C38(H38A,H38B,
 H38C), C7X(H7XA,H7XB,H7XC), C6X(H6XA,H6XB,H6XC), C33X(H33D,H33E,H33F),
 C34X(H34D,H34E,H34F), C37X(H37D,H37E,H37F), C38X(H38D,H38E,H38F), C29X(H29D,
 H29E,H29F), C30X(H30D,H30E,H30F)
6.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C31(H31A,H31B), C5(H5A,H5B), C4(H4A,H4B), C36(H36A,H36B),
 C28(H28A,H28B), C32(H32A,H32B), C32X(H32C,H32D), C5X(H5XA,H5XB), C36X(H36C,
 H36D), C28X(H28C,H28D), C35X(H35C,H35D), C31X(H31C,H31D), C4X(H4XA,H4XB)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C10(H10), C27(H27), C26(H26), C24(H24), C3(H3), C25(H25),
 C25X(H25X), C3X(H3X), C13X(H13X), C10X(H10X), C24X(H24X), C27X(H27X),
 C26X(H26X)
6.d Fitted hexagon refined as free rotating group:
 C13(C14,C9,C10,C11,C12), C23(C22,C21,C20,C19,C18), C13X(C14X,C9X,C10X,C11X,
 C12X), C18X(C23X,C22X,C21X,C20X,C19X)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.39345(9) -0.24397(10) 0.62340(9) 0.0693(3) Uani 0.5 1 d D . P . 1
Cu2 Cu -0.41607(7) -0.23119(7) 0.85633(7) 0.0693(3) Uani 0.5 1 d D . P . 1
Cu3 Cu -0.35354(8) -0.08068(8) 0.73956(9) 0.0693(3) Uani 0.5 1 d D . P . 1
Cu4 Cu -0.27964(7) -0.10433(7) 0.92656(7) 0.0693(3) Uani 0.5 1 d D . P . 1
O1 O -0.3875(3) -0.2787(3) 0.6616(3) 0.0589(18) Uiso 0.5 1 d D . P . 1
O2 O -0.4432(6) -0.2315(5) 0.6461(4) 0.0826(9) Uiso 0.5 1 d D . P . 1
O3 O -0.4036(4) -0.2008(4) 0.6864(4) 0.0826(9) Uiso 0.5 1 d D . P . 1
O4 O -0.4540(3) -0.2391(3) 0.8216(3) 0.0826(9) Uiso 0.5 1 d D . P . 1
O5 O -0.4783(4) -0.1831(4) 0.8269(4) 0.0826(9) Uiso 0.5 1 d D . P . 1
O6 O -0.5426(5) -0.2322(5) 0.8136(4) 0.0826(9) Uiso 0.5 1 d D . P . 1
O7 O -0.5826(4) -0.2013(4) 0.7730(4) 0.0826(9) Uiso 0.5 1 d D . P . 1
O8 O -0.5339(4) -0.2311(4) 0.6375(4) 0.0826(9) Uiso 0.5 1 d D . P . 1
O9 O -0.5023(4) -0.1756(3) 0.6384(4) 0.0826(9) Uiso 0.5 1 d D . P . 1
O10 O -0.3970(3) -0.1934(3) 0.8257(3) 0.0663(12) Uiso 0.5 1 d D . P . 1
O11 O -0.3337(3) -0.0850(3) 0.7877(2) 0.0663(12) Uiso 0.5 1 d D . P . 1
O12 O -0.3126(3) -0.1389(3) 0.9060(3) 0.0663(12) Uiso 0.5 1 d D . P . 1
N1 N -0.3462(3) -0.2534(4) 0.5992(4) 0.0850(14) Uiso 0.5 1 d D . P . 1
N2 N -0.3969(6) -0.2046(4) 0.5854(5) 0.0815(13) Uiso 0.5 1 d D . P . 1
N3 N -0.3758(5) -0.2229(5) 0.8947(4) 0.0850(14) Uiso 0.5 1 d D . P . 1
N4 N -0.4338(5) -0.2673(4) 0.8932(5) 0.0815(13) Uiso 0.5 1 d D . P . 1
N5 N -0.3872(4) -0.1224(4) 0.7458(3) 0.0850(14) Uiso 0.5 1 d D . P . 1
N6 N -0.3807(4) -0.0725(5) 0.6926(3) 0.0815(13) Uiso 0.5 1 d D . P . 1
N7 N -0.2728(5) -0.0788(5) 0.8789(4) 0.0850(14) Uiso 0.5 1 d D . P . 1
N8 N -0.2422(4) -0.0697(5) 0.9462(5) 0.0815(13) Uiso 0.5 1 d D . P . 1
C17 C -0.4332(4) -0.2175(7) 0.6770(5) 0.0738(14) Uiso 0.5 1 d D . P . 1
C13 C -0.5291(2) -0.2101(3) 0.7187(3) 0.0684(11) Uiso 0.5 1 d . . P . 1
H13 H -0.553462 -0.208907 0.710895 0.082 Uiso 0.5 1 calc R . P . 1
C14 C -0.5210(3) -0.2117(3) 0.7560(2) 0.0684(11) Uiso 0.5 1 d G . P . 1
C9 C -0.4846(3) -0.2135(4) 0.7676(2) 0.0684(11) Uiso 0.5 1 d DG . P . 1
C10 C -0.4563(2) -0.2135(3) 0.7418(3) 0.0684(11) Uiso 0.5 1 d G . P . 1
H10 H -0.431907 -0.214711 0.749588 0.082 Uiso 0.5 1 calc R . P . 1
C11 C -0.4644(3) -0.2119(3) 0.7045(3) 0.0684(11) Uiso 0.5 1 d DG . P . 1
C12 C -0.5008(3) -0.2102(3) 0.69290(19) 0.0684(11) Uiso 0.5 1 d DG . P . 1
C16 C -0.5137(5) -0.2059(4) 0.6531(4) 0.0738(14) Uiso 0.5 1 d D . P . 1
C8 C -0.4700(6) -0.2110(4) 0.8067(4) 0.0738(14) Uiso 0.5 1 d D . P . 1
C29 C -0.4695(5) -0.2569(7) 0.9119(7) 0.0959(16) Uiso 0.5 1 d D . P . 1
H29A H -0.462642 -0.235273 0.925444 0.144 Uiso 0.5 1 d R . P . 1
H29B H -0.488492 -0.250763 0.894564 0.144 Uiso 0.5 1 d R . P . 1
H29C H -0.478382 -0.275323 0.928554 0.144 Uiso 0.5 1 d R . P . 1
C30 C -0.4254(8) -0.3067(5) 0.8834(8) 0.0959(16) Uiso 0.5 1 d D . P . 1
H30A H -0.435415 -0.313933 0.859989 0.144 Uiso 0.5 1 d R . P . 1
H30B H -0.399345 -0.311043 0.883499 0.144 Uiso 0.5 1 d R . P . 1
H30C H -0.436805 -0.320863 0.902549 0.144 Uiso 0.5 1 d R . P . 1
C27 C -0.3850(5) -0.2380(6) 0.9250(5) 0.0879(14) Uiso 0.5 1 d D . P . 1
H27 H -0.372746 -0.231601 0.946510 0.105 Uiso 0.5 1 calc R . P . 1
C26 C -0.3584(4) -0.1939(4) 0.8967(4) 0.0589(15) Uiso 0.5 1 d D . P . 1
H26 H -0.348313 -0.187891 0.919474 0.071 Uiso 0.5 1 calc R . P . 1
C35 C -0.2532(6) -0.0468(5) 0.8864(5) 0.0879(14) Uiso 0.5 1 d D . P . 1
H35A H -0.266005 -0.026779 0.874154 0.105 Uiso 0.5 1 calc R . P . 1
H35B H -0.229485 -0.049173 0.874435 0.105 Uiso 0.5 1 calc R . P . 1
C37 C -0.2518(7) -0.0550(7) 0.9837(5) 0.0959(16) Uiso 0.5 1 d D . P . 1
H37A H -0.275327 -0.043083 0.982904 0.144 Uiso 0.5 1 d R . P . 1
H37B H -0.252287 -0.074253 1.001864 0.144 Uiso 0.5 1 d R . P . 1
H37C H -0.233177 -0.037393 0.990144 0.144 Uiso 0.5 1 d R . P . 1
C24 C -0.3903(4) -0.1400(4) 0.7758(3) 0.0589(15) Uiso 0.5 1 d D . P . 1
H24 H -0.410837 -0.155105 0.778263 0.071 Uiso 0.5 1 calc R . P . 1
C31 C -0.4207(5) -0.1181(6) 0.7270(5) 0.0879(14) Uiso 0.5 1 d D . P . 1
H31A H -0.436646 -0.102126 0.741217 0.105 Uiso 0.5 1 calc R . P . 1
H31B H -0.432605 -0.141877 0.724930 0.105 Uiso 0.5 1 calc R . P . 1
C33 C -0.4031(6) -0.0395(6) 0.7052(7) 0.0959(16) Uiso 0.5 1 d D . P . 1
H33A H -0.418487 -0.045354 0.725809 0.144 Uiso 0.5 1 d R . P . 1
H33B H -0.387347 -0.019204 0.711369 0.144 Uiso 0.5 1 d R . P . 1
H33C H -0.418137 -0.032984 0.684479 0.144 Uiso 0.5 1 d R . P . 1
C6 C -0.3902(8) -0.1678(7) 0.6029(10) 0.0959(16) Uiso 0.5 1 d D . P . 1
H6A H -0.408828 -0.162241 0.620791 0.144 Uiso 0.5 1 d R . P . 1
H6B H -0.366338 -0.165261 0.614021 0.144 Uiso 0.5 1 d R . P . 1
H6C H -0.392248 -0.151191 0.582531 0.144 Uiso 0.5 1 d R . P . 1
C5 C -0.3660(5) -0.2096(6) 0.5632(6) 0.0879(14) Uiso 0.5 1 d D . P . 1
H5A H -0.358159 -0.185482 0.554994 0.105 Uiso 0.5 1 calc R . P . 1
H5B H -0.373840 -0.223081 0.541554 0.105 Uiso 0.5 1 calc R . P . 1
C4 C -0.3334(5) -0.2285(5) 0.5782(5) 0.0879(14) Uiso 0.5 1 d D . P . 1
H4A H -0.318956 -0.239316 0.558493 0.105 Uiso 0.5 1 calc R . P . 1
H4B H -0.318080 -0.211528 0.591840 0.105 Uiso 0.5 1 calc R . P . 1
C2 C -0.3345(9) -0.3088(9) 0.6339(9) 0.0879(14) Uiso 0.5 1 d . . P . 1
C1 C -0.3640(4) -0.3087(4) 0.6615(5) 0.044(3) Uiso 0.5 1 d . . P . 1
C3 C -0.3290(4) -0.2832(4) 0.6063(4) 0.044(3) Uiso 0.5 1 d D . P . 1
H3 H -0.309816 -0.288594 0.590246 0.053 Uiso 0.5 1 calc R . P . 1
C7 C -0.4342(6) -0.2000(8) 0.5675(9) 0.0959(16) Uiso 0.5 1 d D . P . 1
H7A H -0.440386 -0.223199 0.556408 0.144 Uiso 0.5 1 d R . P . 1
H7B H -0.450206 -0.195469 0.587988 0.144 Uiso 0.5 1 d R . P . 1
H7C H -0.436946 -0.180729 0.549668 0.144 Uiso 0.5 1 d R . P . 1
C15 C -0.5526(5) -0.2164(7) 0.7840(5) 0.0738(14) Uiso 0.5 1 d D . P . 1
C34 C -0.3608(7) -0.0769(7) 0.6560(5) 0.0959(16) Uiso 0.5 1 d D . P . 1
H34A H -0.338107 -0.064231 0.651495 0.144 Uiso 0.5 1 d R . P . 1
H34B H -0.356587 -0.103001 0.655635 0.144 Uiso 0.5 1 d R . P . 1
H34C H -0.378307 -0.070631 0.637175 0.144 Uiso 0.5 1 d R . P . 1
C38 C -0.2029(6) -0.0827(8) 0.9496(7) 0.0959(16) Uiso 0.5 1 d D . P . 1
H38A H -0.192483 -0.092964 0.927613 0.144 Uiso 0.5 1 d R . P . 1
H38B H -0.204383 -0.101454 0.968183 0.144 Uiso 0.5 1 d R . P . 1
H38C H -0.187553 -0.062994 0.958253 0.144 Uiso 0.5 1 d R . P . 1
C36 C -0.2463(7) -0.0351(7) 0.9233(5) 0.0879(14) Uiso 0.5 1 d D . P . 1
H36A H -0.266684 -0.020345 0.932393 0.105 Uiso 0.5 1 calc R . P . 1
H36B H -0.224050 -0.020429 0.924470 0.105 Uiso 0.5 1 calc R . P . 1
C28 C -0.4143(6) -0.2650(6) 0.9264(6) 0.0879(14) Uiso 0.5 1 d D . P . 1
H28A H -0.403929 -0.288876 0.932103 0.105 Uiso 0.5 1 calc R . P . 1
H28B H -0.431212 -0.258482 0.946026 0.105 Uiso 0.5 1 calc R . P . 1
C23 C -0.3647(3) -0.1387(3) 0.8072(3) 0.0773(13) Uiso 0.5 1 d D . P . 1
C22 C -0.3402(4) -0.1106(3) 0.8156(3) 0.0773(13) Uiso 0.5 1 d G . P . 1
C21 C -0.3215(3) -0.1109(3) 0.8490(3) 0.0773(13) Uiso 0.5 1 d DG . P . 1
C20 C -0.3274(3) -0.1393(3) 0.8740(3) 0.0773(13) Uiso 0.5 1 d G . P . 1
C19 C -0.3520(4) -0.1674(3) 0.8655(3) 0.0773(13) Uiso 0.5 1 d DG . P . 1
C18 C -0.3706(3) -0.1671(3) 0.8321(3) 0.0773(13) Uiso 0.5 1 d G . P . 1
C25 C -0.2994(4) -0.0774(4) 0.8562(4) 0.0589(15) Uiso 0.5 1 d D . P . 1
H25 H -0.305023 -0.055512 0.844285 0.071 Uiso 0.5 1 calc R . P . 1
C32 C -0.4159(6) -0.1027(6) 0.6906(5) 0.0879(14) Uiso 0.5 1 d D . P . 1
H32A H -0.438205 -0.090272 0.682823 0.105 Uiso 0.5 1 calc R . P . 1
H32B H -0.410429 -0.122044 0.673023 0.105 Uiso 0.5 1 calc R . P . 1
Cu1X Cu -0.40133(9) -0.24970(10) 0.61825(9) 0.0693(3) Uani 0.5 1 d D . P A 2
Cu2X Cu -0.40602(7) -0.24085(7) 0.85082(7) 0.0693(3) Uani 0.5 1 d D . P A 2
Cu3X Cu -0.34478(8) -0.08904(8) 0.73570(8) 0.0693(3) Uani 0.5 1 d D . P . 2
Cu4X Cu -0.26673(7) -0.11009(7) 0.92000(7) 0.0693(3) Uani 0.5 1 d D . P A 2
O1X O -0.3945(3) -0.2895(3) 0.6518(3) 0.0589(18) Uiso 0.5 1 d D . P A 2
O2X O -0.4466(6) -0.2373(5) 0.6423(4) 0.0826(9) Uiso 0.5 1 d D . P A 2
O3X O -0.4054(3) -0.2122(4) 0.6810(4) 0.0826(9) Uiso 0.5 1 d D . P A 2
O4X O -0.4454(3) -0.2481(3) 0.8169(3) 0.0826(9) Uiso 0.5 1 d D . P A 2
O5X O -0.4703(4) -0.1891(4) 0.8198(4) 0.0826(9) Uiso 0.5 1 d D . P A 2
O6X O -0.5404(5) -0.2306(5) 0.8231(4) 0.0826(9) Uiso 0.5 1 d D . P A 2
O7X O -0.5819(4) -0.2130(4) 0.7832(4) 0.0826(9) Uiso 0.5 1 d D . P A 2
O8X O -0.5417(4) -0.2427(4) 0.6471(4) 0.0826(9) Uiso 0.5 1 d D . P A 2
O9X O -0.5141(4) -0.1865(4) 0.6385(4) 0.0826(9) Uiso 0.5 1 d D . P A 2
O10X O -0.3859(3) -0.2046(3) 0.8189(3) 0.0663(12) Uiso 0.5 1 d D . P A 2
O11X O -0.3216(3) -0.0972(3) 0.7814(3) 0.0663(12) Uiso 0.5 1 d D . P A 2
O12X O -0.2987(3) -0.1456(3) 0.8991(3) 0.0663(12) Uiso 0.5 1 d D . P A 2
N1X N -0.3547(3) -0.2598(4) 0.5924(4) 0.0850(14) Uiso 0.5 1 d D . P A 2
N2X N -0.4019(6) -0.2086(4) 0.5822(5) 0.0815(13) Uiso 0.5 1 d D . P A 2
N3X N -0.3693(5) -0.2340(5) 0.8869(4) 0.0850(14) Uiso 0.5 1 d D . P A 2
N4X N -0.4287(5) -0.2732(4) 0.8886(4) 0.0815(13) Uiso 0.5 1 d D . P A 2
N5X N -0.3778(4) -0.1317(3) 0.7375(4) 0.0850(14) Uiso 0.5 1 d D . P A 2
N6X N -0.3737(4) -0.0800(5) 0.6897(3) 0.0815(13) Uiso 0.5 1 d D . P A 2
N7X N -0.2721(6) -0.0762(5) 0.8776(4) 0.0850(14) Uiso 0.5 1 d D . P A 2
N8X N -0.2382(5) -0.0682(5) 0.9404(5) 0.0815(13) Uiso 0.5 1 d D . P A 2
C17X C -0.4385(4) -0.2224(7) 0.6733(4) 0.0738(14) Uiso 0.5 1 d D . P A 2
C25X C -0.2878(4) -0.0878(4) 0.8486(4) 0.0589(15) Uiso 0.5 1 d D . P A 2
H25X H -0.282269 -0.073810 0.827892 0.071 Uiso 0.5 1 calc R . P A 2
C32X C -0.4004(7) -0.1073(6) 0.6817(5) 0.0879(14) Uiso 0.5 1 d D . P A 2
H32C H -0.390971 -0.124138 0.663263 0.105 Uiso 0.5 1 calc R . P A 2
H32D H -0.422563 -0.095866 0.672059 0.105 Uiso 0.5 1 calc R . P A 2
C2X C -0.3414(6) -0.3145(6) 0.6307(6) 0.063(5) Uiso 0.5 1 d . . P A 2
C3X C -0.3404(6) -0.2913(5) 0.5995(6) 0.074(5) Uiso 0.5 1 d D . P A 2
H3X H -0.326500 -0.300777 0.580185 0.089 Uiso 0.5 1 calc R . P A 2
C5X C -0.3778(5) -0.2169(6) 0.5549(6) 0.0879(14) Uiso 0.5 1 d D U P A 2
H5XA H -0.370229 -0.194391 0.542801 0.105 Uiso 0.5 1 calc R . P A 2
H5XB H -0.390092 -0.232224 0.536851 0.105 Uiso 0.5 1 calc R . P A 2
C7X C -0.4409(6) -0.2082(8) 0.5678(9) 0.0959(16) Uiso 0.5 1 d D . P A 2
H7XA H -0.445306 -0.231590 0.556371 0.144 Uiso 0.5 1 d R . P A 2
H7XB H -0.459456 -0.203640 0.586031 0.144 Uiso 0.5 1 d R . P A 2
H7XC H -0.441806 -0.189160 0.549421 0.144 Uiso 0.5 1 d R . P A 2
C6X C -0.3981(8) -0.1709(7) 0.5989(10) 0.0959(16) Uiso 0.5 1 d D . P A 2
H6XA H -0.417363 -0.167636 0.616663 0.144 Uiso 0.5 1 d R . P A 2
H6XB H -0.374813 -0.172216 0.611293 0.144 Uiso 0.5 1 d R . P A 2
H6XC H -0.398013 -0.150566 0.582093 0.144 Uiso 0.5 1 d R . P A 2
C15X C -0.5480(4) -0.2199(7) 0.7904(5) 0.0738(14) Uiso 0.5 1 d D . P A 2
C13X C -0.5314(2) -0.2211(3) 0.7258(3) 0.0684(11) Uiso 0.5 1 d . . P A 2
H13X H -0.556715 -0.220545 0.722079 0.082 Uiso 0.5 1 calc R . P A 2
C14X C -0.5173(3) -0.2214(3) 0.7614(2) 0.0684(11) Uiso 0.5 1 d G . P A 2
C9X C -0.4795(3) -0.2222(4) 0.7669(2) 0.0684(11) Uiso 0.5 1 d DG . P A 2
C10X C -0.4557(2) -0.2227(4) 0.7369(3) 0.0684(11) Uiso 0.5 1 d G . P A 2
H10X H -0.430405 -0.223192 0.740658 0.082 Uiso 0.5 1 calc R . P A 2
C11X C -0.4698(3) -0.2223(3) 0.7014(2) 0.0684(11) Uiso 0.5 1 d DG . P A 2
C12X C -0.5077(3) -0.2215(3) 0.6958(2) 0.0684(11) Uiso 0.5 1 d DG . P A 2
C33X C -0.3954(6) -0.0442(5) 0.6870(7) 0.0959(16) Uiso 0.5 1 d D . P A 2
H33D H -0.413748 -0.041769 0.705855 0.144 Uiso 0.5 1 d R . P A 2
H33E H -0.378558 -0.023929 0.688415 0.144 Uiso 0.5 1 d R . P A 2
H33F H -0.407038 -0.044449 0.663335 0.144 Uiso 0.5 1 d R . P A 2
C34X C -0.3478(6) -0.0895(7) 0.6580(6) 0.0959(16) Uiso 0.5 1 d D U P A 2
H34D H -0.325231 -0.075791 0.658820 0.144 Uiso 0.5 1 d R . P A 2
H34E H -0.342761 -0.115011 0.662830 0.144 Uiso 0.5 1 d R . P A 2
H34F H -0.358761 -0.087061 0.634120 0.144 Uiso 0.5 1 d R . P A 2
C37X C -0.2425(7) -0.0665(7) 0.9817(5) 0.0959(16) Uiso 0.5 1 d D . P A 2
H37D H -0.240827 -0.089091 0.995189 0.144 Uiso 0.5 1 d R . P A 2
H37E H -0.224047 -0.049641 0.990319 0.144 Uiso 0.5 1 d R . P A 2
H37F H -0.266436 -0.055831 0.985199 0.144 Uiso 0.5 1 d R . P A 2
C38X C -0.1985(6) -0.0797(8) 0.9380(7) 0.0959(16) Uiso 0.5 1 d D . P A 2
H38D H -0.190211 -0.086167 0.913752 0.144 Uiso 0.5 1 d R . P A 2
H38E H -0.182081 -0.061777 0.948392 0.144 Uiso 0.5 1 d R . P A 2
H38F H -0.198861 -0.101227 0.953242 0.144 Uiso 0.5 1 d R . P A 2
C16X C -0.5209(5) -0.2159(4) 0.6569(4) 0.0738(14) Uiso 0.5 1 d D . P A 2
C24X C -0.3770(4) -0.1535(4) 0.7649(3) 0.0589(15) Uiso 0.5 1 d D . P A 2
H24X H -0.391227 -0.174629 0.762523 0.071 Uiso 0.5 1 calc R . P A 2
C36X C -0.2350(6) -0.0374(7) 0.9143(5) 0.0879(14) Uiso 0.5 1 d D . P A 2
H36C H -0.252565 -0.018232 0.920486 0.105 Uiso 0.5 1 calc R . P A 2
H36D H -0.210472 -0.027000 0.915259 0.105 Uiso 0.5 1 calc R . P A 2
C8X C -0.4667(6) -0.2217(4) 0.8063(4) 0.0738(14) Uiso 0.5 1 d D . P A 2
C29X C -0.4675(5) -0.2668(7) 0.9022(7) 0.0959(16) Uiso 0.5 1 d D . P A 2
H29D H -0.469339 -0.242039 0.911124 0.144 Uiso 0.5 1 d R . P A 2
H29E H -0.483379 -0.269939 0.881364 0.144 Uiso 0.5 1 d R . P A 2
H29F H -0.474679 -0.283619 0.921344 0.144 Uiso 0.5 1 d R . P A 2
C27X C -0.3742(6) -0.2535(5) 0.9155(5) 0.0879(14) Uiso 0.5 1 d D U P A 2
H27X H -0.357882 -0.250606 0.935074 0.105 Uiso 0.5 1 calc R . P A 2
C28X C -0.4041(5) -0.2803(6) 0.9195(6) 0.0879(14) Uiso 0.5 1 d D . P A 2
H28C H -0.394572 -0.305280 0.918431 0.105 Uiso 0.5 1 calc R . P A 2
H28D H -0.416775 -0.276960 0.942722 0.105 Uiso 0.5 1 calc R . P A 2
C30X C -0.4336(8) -0.3121(5) 0.8754(8) 0.0959(16) Uiso 0.5 1 d D . P A 2
H30D H -0.451124 -0.307566 0.856152 0.144 Uiso 0.5 1 d R . P A 2
H30E H -0.411694 -0.322646 0.865062 0.144 Uiso 0.5 1 d R . P A 2
H30F H -0.443974 -0.328826 0.893012 0.144 Uiso 0.5 1 d R . P A 2
C26X C -0.3499(4) -0.2057(4) 0.8870(4) 0.0589(15) Uiso 0.5 1 d D . P A 2
H26X H -0.337393 -0.202270 0.909080 0.071 Uiso 0.5 1 calc R . P A 2
C18X C -0.3612(3) -0.1775(3) 0.8265(3) 0.0773(13) Uiso 0.5 1 d . . P A 2
C23X C -0.3564(3) -0.1500(3) 0.8003(3) 0.0773(13) Uiso 0.5 1 d DG . P A 2
C22X C -0.3325(4) -0.1209(3) 0.8073(3) 0.0773(13) Uiso 0.5 1 d G . P A 2
C21X C -0.3135(3) -0.1194(3) 0.8405(3) 0.0773(13) Uiso 0.5 1 d DG . P A 2
C20X C -0.3184(3) -0.1469(3) 0.8666(3) 0.0773(13) Uiso 0.5 1 d G . P A 2
C19X C -0.3422(4) -0.1759(3) 0.8596(3) 0.0773(13) Uiso 0.5 1 d DG . P A 2
C35X C -0.2425(5) -0.0515(6) 0.8776(5) 0.0879(14) Uiso 0.5 1 d D . P A 2
H35C H -0.248073 -0.031129 0.861239 0.105 Uiso 0.5 1 calc R . P A 2
H35D H -0.220776 -0.063842 0.868251 0.105 Uiso 0.5 1 calc R . P A 2
C31X C -0.4087(5) -0.1270(6) 0.7152(5) 0.0879(14) Uiso 0.5 1 d D . P A 2
H31C H -0.427363 -0.113577 0.728834 0.105 Uiso 0.5 1 calc R . P A 2
H31D H -0.418783 -0.150926 0.709006 0.105 Uiso 0.5 1 calc R . P A 2
C4X C -0.3451(5) -0.2362(5) 0.5684(5) 0.0879(14) Uiso 0.5 1 d D . P A 2
H4XA H -0.332801 -0.248392 0.548123 0.105 Uiso 0.5 1 calc R . P A 2
H4XB H -0.328118 -0.218698 0.579239 0.105 Uiso 0.5 1 calc R . P A 2
C1X C -0.3650(5) -0.3169(6) 0.6490(7) 0.068(5) Uiso 0.5 1 d . . 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
Cu1 O1 1.889(8) . ?
Cu1 O2 2.04(2) . ?
Cu1 N1 1.959(9) . ?
Cu1 N2 1.993(9) . ?
Cu2 O4 1.891(9) . ?
Cu2 O10 1.899(8) . ?
Cu2 N3 2.046(19) . ?
Cu2 N4 1.983(9) . ?
Cu3 O6 2.025(18) 20 ?
Cu3 O11 1.900(8) . ?
Cu3 N5 1.961(9) . ?
Cu3 N6 1.993(9) . ?
Cu4 O8 1.915(14) 24_456 ?
Cu4 O12 1.889(8) . ?
Cu4 N7 1.981(10) . ?
Cu4 N8 1.986(9) . ?
O1 C1 1.384(18) . ?
O2 C17 1.283(10) . ?
O3 C17 1.282(10) . ?
O4 C8 1.292(10) . ?
O5 C8 1.288(10) . ?
O6 C15 1.273(10) . ?
O7 C15 1.281(10) . ?
O8 C16 1.302(10) . ?
O9 C16 1.291(10) . ?
O10 C18 1.372(13) . ?
O11 C22 1.395(13) . ?
O12 C20 1.284(13) . ?
N1 C4 1.2727(14) . ?
N1 C3 1.275(10) . ?
N2 C6 1.502(11) . ?
N2 C5 1.39(3) . ?
N2 C7 1.510(11) . ?
N3 C27 1.2729(14) . ?
N3 C26 1.23(2) . ?
N4 C29 1.509(11) . ?
N4 C30 1.508(11) . ?
N4 C28 1.40(3) . ?
N5 C24 1.2700(14) . ?
N5 C31 1.403(13) . ?
N6 C33 1.520(11) . ?
N6 C34 1.521(11) . ?
N6 C32 1.69(3) . ?
N7 C35 1.392(10) . ?
N7 C25 1.2700(14) . ?
N8 C37 1.506(11) . ?
N8 C38 1.509(11) . ?
N8 C36 1.52(3) . ?
C17 C11 1.524(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C14 C9 1.3900 . ?
C14 C15 1.54(2) . ?
C9 C10 1.3900 . ?
C9 C8 1.520(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C16 1.528(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9603 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9602 . ?
C30 H30B 0.9603 . ?
C30 H30C 0.9601 . ?
C27 H27 0.9300 . ?
C27 C28 1.448(13) . ?
C26 H26 0.9300 . ?
C26 C19 1.507(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.430(13) . ?
C37 H37A 0.9601 . ?
C37 H37B 0.9602 . ?
C37 H37C 0.9601 . ?
C24 H24 0.9300 . ?
C24 C23 1.471(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.448(13) . ?
C33 H33A 0.9602 . ?
C33 H33B 0.9601 . ?
C33 H33C 0.9596 . ?
C6 H6A 0.9599 . ?
C6 H6B 0.9598 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.473(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 C1 1.47(3) . ?
C2 C1 1.43(4) 9_546 ?
C2 C3 1.38(4) . ?
C3 H3 0.9300 . ?
C7 H7A 0.9596 . ?
C7 H7B 0.9603 . ?
C7 H7C 0.9598 . ?
C34 H34A 0.9603 . ?
C34 H34B 0.9599 . ?
C34 H34C 0.9600 . ?
C38 H38A 0.9602 . ?
C38 H38B 0.9594 . ?
C38 H38C 0.9598 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C23 C22 1.3900 . ?
C23 C18 1.3900 . ?
C22 C21 1.3900 . ?
C21 C20 1.3900 . ?
C21 C25 1.480(11) . ?
C20 C19 1.3900 . ?
C19 C18 1.3900 . ?
C25 H25 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
Cu1X O1X 1.908(8) . ?
Cu1X O2X 1.92(2) . ?
Cu1X N1X 1.971(9) . ?
Cu1X N2X 1.987(9) . ?
Cu2X O4X 1.908(8) . ?
Cu2X O10X 1.901(8) . ?
Cu2X N3X 1.887(19) . ?
Cu2X N4X 1.986(9) . ?
Cu3X O6X 1.94(2) 20 ?
Cu3X O7X 2.397(15) 20 ?
Cu3X O11X 1.885(8) . ?
Cu3X N5X 1.964(9) . ?
Cu3X N6X 2.001(9) . ?
Cu3X C15X 2.542(17) 20 ?
Cu4X O8X 1.965(14) 24_456 ?
Cu4X O12X 1.894(8) . ?
Cu4X N7X 1.983(9) . ?
Cu4X N8X 1.984(9) . ?
O1X C1X 1.46(2) . ?
O2X C17X 1.284(10) . ?
O3X C17X 1.288(10) . ?
O4X C8X 1.292(10) . ?
O5X C8X 1.286(10) . ?
O6X C15X 1.281(10) . ?
O7X C15X 1.282(10) . ?
O8X C16X 1.284(10) . ?
O9X C16X 1.284(10) . ?
O10X C18X 1.358(13) . ?
O11X C22X 1.339(13) . ?
O12X C20X 1.380(13) . ?
N1X C3X 1.283(10) . ?
N1X C4X 1.2727(14) . ?
N2X C5X 1.36(3) . ?
N2X C7X 1.512(11) . ?
N2X C6X 1.501(11) . ?
N3X C27X 1.2728(14) . ?
N3X C26X 1.25(2) . ?
N4X C29X 1.512(11) . ?
N4X C28X 1.46(3) . ?
N4X C30X 1.504(11) . ?
N5X C24X 1.2697(14) . ?
N5X C31X 1.396(12) . ?
N6X C32X 1.42(3) . ?
N6X C33X 1.520(11) . ?
N6X C34X 1.529(11) . ?
N7X C25X 1.2701(14) . ?
N7X C35X 1.399(9) . ?
N8X C37X 1.509(11) . ?
N8X C38X 1.504(11) . ?
N8X C36X 1.47(3) . ?
C17X C11X 1.529(11) . ?
C25X H25X 0.9300 . ?
C25X C21X 1.509(11) . ?
C32X H32C 0.9700 . ?
C32X H32D 0.9700 . ?
C32X C31X 1.445(13) . ?
C2X C3X 1.41(3) . ?
C2X C1X 1.61(3) 9_546 ?
C2X C1X 1.09(3) . ?
C3X H3X 0.9300 . ?
C5X H5XA 0.9700 . ?
C5X H5XB 0.9700 . ?
C5X C4X 1.462(11) . ?
C7X H7XA 0.9600 . ?
C7X H7XB 0.9600 . ?
C7X H7XC 0.9601 . ?
C6X H6XA 0.9606 . ?
C6X H6XB 0.9589 . ?
C6X H6XC 0.9597 . ?
C15X C14X 1.536(19) . ?
C13X H13X 0.9300 . ?
C13X C14X 1.3900 . ?
C13X C12X 1.3900 . ?
C14X C9X 1.3900 . ?
C9X C10X 1.3900 . ?
C9X C8X 1.503(11) . ?
C10X H10X 0.9300 . ?
C10X C11X 1.3900 . ?
C11X C12X 1.3900 . ?
C12X C16X 1.506(11) . ?
C33X H33D 0.9601 . ?
C33X H33E 0.9598 . ?
C33X H33F 0.9594 . ?
C34X H34D 0.9597 . ?
C34X H34E 0.9607 . ?
C34X H34F 0.9600 . ?
C37X H37D 0.9596 . ?
C37X H37E 0.9602 . ?
C37X H37F 0.9600 . ?
C38X H38D 0.9601 . ?
C38X H38E 0.9598 . ?
C38X H38F 0.9602 . ?
C24X H24X 0.9300 . ?
C24X C23X 1.495(11) . ?
C36X H36C 0.9700 . ?
C36X H36D 0.9700 . ?
C36X C35X 1.454(13) . ?
C29X H29D 0.9599 . ?
C29X H29E 0.9602 . ?
C29X H29F 0.9599 . ?
C27X H27X 0.9300 . ?
C27X C28X 1.466(11) . ?
C28X H28C 0.9700 . ?
C28X H28D 0.9700 . ?
C30X H30D 0.9597 . ?
C30X H30E 0.9597 . ?
C30X H30F 0.9605 . ?
C26X H26X 0.9300 . ?
C26X C19X 1.494(11) . ?
C18X C23X 1.3900 . ?
C18X C19X 1.3900 . ?
C23X C22X 1.3900 . ?
C22X C21X 1.3900 . ?
C21X C20X 1.3900 . ?
C20X C19X 1.3900 . ?
C35X H35C 0.9700 . ?
C35X H35D 0.9700 . ?
C31X H31C 0.9700 . ?
C31X H31D 0.9700 . ?
C4X H4XA 0.9700 . ?
C4X H4XB 0.9700 . ?

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 Cu1 O2 87.3(7) . . ?
O1 Cu1 N1 96.4(5) . . ?
O1 Cu1 N2 175.3(6) . . ?
N1 Cu1 O2 176.3(7) . . ?
N1 Cu1 N2 82.6(8) . . ?
N2 Cu1 O2 93.7(9) . . ?
O4 Cu2 O10 89.1(6) . . ?
O4 Cu2 N3 178.9(7) . . ?
O4 Cu2 N4 96.5(8) . . ?
O10 Cu2 N3 91.8(6) . . ?
O10 Cu2 N4 173.3(7) . . ?
N4 Cu2 N3 82.5(8) . . ?
O11 Cu3 O6 84.6(6) . 20 ?
O11 Cu3 N5 93.8(5) . . ?
O11 Cu3 N6 171.5(6) . . ?
N5 Cu3 O6 172.5(6) . 20 ?
N5 Cu3 N6 84.6(7) . . ?
N6 Cu3 O6 98.0(8) . 20 ?
O8 Cu4 N7 157.7(8) 24_456 . ?
O8 Cu4 N8 89.4(8) 24_456 . ?
O12 Cu4 O8 90.4(6) . 24_456 ?
O12 Cu4 N7 92.6(6) . . ?
O12 Cu4 N8 176.0(7) . . ?
N7 Cu4 N8 86.1(7) . . ?
C1 O1 Cu1 126.5(9) . . ?
C17 O2 Cu1 101.1(14) . . ?
C8 O4 Cu2 119.2(10) . . ?
C15 O6 Cu3 118.0(15) . 23_455 ?
C16 O8 Cu4 123.7(12) . 18_345 ?
C18 O10 Cu2 131.2(9) . . ?
C22 O11 Cu3 131.3(9) . . ?
C20 O12 Cu4 129.2(9) . . ?
C4 N1 Cu1 117.6(12) . . ?
C3 N1 Cu1 119.2(10) . . ?
C3 N1 C4 123.1(13) . . ?
C6 N2 Cu1 109.4(17) . . ?
C6 N2 C7 103.4(19) . . ?
C5 N2 Cu1 104.8(13) . . ?
C5 N2 C6 103(2) . . ?
C5 N2 C7 119.3(19) . . ?
C7 N2 Cu1 115.8(15) . . ?
C27 N3 Cu2 109.6(14) . . ?
C26 N3 Cu2 122.2(12) . . ?
C26 N3 C27 117.0(17) . . ?
C29 N4 Cu2 114.7(13) . . ?
C29 N4 C30 121.2(18) . . ?
C30 N4 Cu2 113.7(14) . . ?
C28 N4 Cu2 112.1(12) . . ?
C28 N4 C29 91.9(16) . . ?
C28 N4 C30 99.1(17) . . ?
C24 N5 Cu3 123.0(10) . . ?
C24 N5 C31 113.3(12) . . ?
C31 N5 Cu3 113.5(11) . . ?
C33 N6 Cu3 97.2(11) . . ?
C33 N6 C34 126.9(17) . . ?
C33 N6 C32 96.8(16) . . ?
C34 N6 Cu3 120.0(13) . . ?
C34 N6 C32 104.6(14) . . ?
C32 N6 Cu3 108.4(11) . . ?
C35 N7 Cu4 106.4(12) . . ?
C25 N7 Cu4 119.3(12) . . ?
C25 N7 C35 118.9(16) . . ?
C37 N8 Cu4 113.0(14) . . ?
C37 N8 C38 104.8(17) . . ?
C37 N8 C36 100.3(16) . . ?
C38 N8 Cu4 118.7(16) . . ?
C36 N8 Cu4 105.1(12) . . ?
C36 N8 C38 113.6(16) . . ?
O2 C17 C11 114.6(14) . . ?
O3 C17 O2 131.1(16) . . ?
O3 C17 C11 112.7(12) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 C15 119.3(9) . . ?
C9 C14 C15 120.3(9) . . ?
C14 C9 C10 120.0 . . ?
C14 C9 C8 127.7(11) . . ?
C10 C9 C8 111.9(11) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C17 118.5(10) . . ?
C12 C11 C17 121.0(9) . . ?
C12 C11 C10 120.0 . . ?
C13 C12 C16 114.3(10) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C16 125.6(10) . . ?
O8 C16 C12 120.9(11) . . ?
O9 C16 O8 127.0(13) . . ?
O9 C16 C12 112.2(11) . . ?
O4 C8 C9 120.1(10) . . ?
O5 C8 O4 119.3(13) . . ?
O5 C8 C9 119.9(12) . . ?
N4 C29 H29A 102.3 . . ?
N4 C29 H29B 112.4 . . ?
N4 C29 H29C 113.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.4 . . ?
N4 C30 H30A 113.1 . . ?
N4 C30 H30B 110.8 . . ?
N4 C30 H30C 104.4 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.4 . . ?
H30B C30 H30C 109.5 . . ?
N3 C27 H27 119.5 . . ?
N3 C27 C28 121.1(18) . . ?
C28 C27 H27 119.5 . . ?
N3 C26 H26 117.1 . . ?
N3 C26 C19 125.7(14) . . ?
C19 C26 H26 117.1 . . ?
N7 C35 H35A 106.9 . . ?
N7 C35 H35B 106.9 . . ?
N7 C35 C36 121.5(19) . . ?
H35A C35 H35B 106.7 . . ?
C36 C35 H35A 106.9 . . ?
C36 C35 H35B 106.9 . . ?
N8 C37 H37A 109.8 . . ?
N8 C37 H37B 111.6 . . ?
N8 C37 H37C 107.1 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.4 . . ?
N5 C24 H24 116.8 . . ?
N5 C24 C23 126.4(12) . . ?
C23 C24 H24 116.8 . . ?
N5 C31 H31A 109.1 . . ?
N5 C31 H31B 109.1 . . ?
N5 C31 C32 112.6(16) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
N6 C33 H33A 111.9 . . ?
N6 C33 H33B 111.0 . . ?
N6 C33 H33C 105.4 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C6 H6A 111.2 . . ?
N2 C6 H6B 114.4 . . ?
N2 C6 H6C 102.7 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C5 H5A 107.4 . . ?
N2 C5 H5B 107.4 . . ?
N2 C5 C4 119.8(18) . . ?
H5A C5 H5B 106.9 . . ?
C4 C5 H5A 107.4 . . ?
C4 C5 H5B 107.4 . . ?
N1 C4 C5 105.1(16) . . ?
N1 C4 H4A 110.7 . . ?
N1 C4 H4B 110.7 . . ?
C5 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C1 C2 C1 116(2) 9_546 . ?
C3 C2 C1 117(2) . 9_546 ?
C3 C2 C1 127(2) . . ?
O1 C1 C2 118.7(17) . 5_456 ?
O1 C1 C2 117.0(16) . . ?
C2 C1 C2 124(2) 5_456 . ?
N1 C3 C2 130.3(18) . . ?
N1 C3 H3 114.8 . . ?
C2 C3 H3 114.8 . . ?
N2 C7 H7A 107.1 . . ?
N2 C7 H7B 103.2 . . ?
N2 C7 H7C 117.7 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C15 O7 134.3(19) . . ?
O6 C15 C14 113.0(14) . . ?
O7 C15 C14 112.4(12) . . ?
N6 C34 H34A 120.3 . . ?
N6 C34 H34B 101.1 . . ?
N6 C34 H34C 106.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.4 . . ?
N8 C38 H38A 115.1 . . ?
N8 C38 H38B 103.1 . . ?
N8 C38 H38C 110.0 . . ?
H38A C38 H38B 109.4 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N8 C36 H36A 110.4 . . ?
N8 C36 H36B 110.4 . . ?
C35 C36 N8 106.6(18) . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
N4 C28 C27 112.5(16) . . ?
N4 C28 H28A 109.1 . . ?
N4 C28 H28B 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C22 C23 C24 126.8(9) . . ?
C22 C23 C18 120.0 . . ?
C18 C23 C24 112.7(9) . . ?
O11 C22 C23 116.0(9) . . ?
O11 C22 C21 123.8(9) . . ?
C23 C22 C21 120.0 . . ?
C22 C21 C25 114.5(9) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C25 125.2(9) . . ?
O12 C20 C21 121.3(9) . . ?
O12 C20 C19 118.5(9) . . ?
C21 C20 C19 120.0 . . ?
C20 C19 C26 113.8(10) . . ?
C20 C19 C18 120.0 . . ?
C18 C19 C26 125.9(10) . . ?
O10 C18 C23 120.8(9) . . ?
O10 C18 C19 118.9(9) . . ?
C19 C18 C23 120.0 . . ?
N7 C25 C21 119.7(13) . . ?
N7 C25 H25 120.1 . . ?
C21 C25 H25 120.1 . . ?
N6 C32 H32A 110.2 . . ?
N6 C32 H32B 110.2 . . ?
C31 C32 N6 107.6(16) . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
O1X Cu1X O2X 89.9(7) . . ?
O1X Cu1X N1X 92.9(6) . . ?
O1X Cu1X N2X 173.0(7) . . ?
O2X Cu1X N1X 177.0(8) . . ?
O2X Cu1X N2X 96.6(10) . . ?
N1X Cu1X N2X 80.6(8) . . ?
O4X Cu2X N4X 93.1(8) . . ?
O10X Cu2X O4X 89.5(6) . . ?
O10X Cu2X N4X 172.3(6) . . ?
N3X Cu2X O4X 176.3(7) . . ?
N3X Cu2X O10X 93.4(6) . . ?
N3X Cu2X N4X 83.7(8) . . ?
O6X Cu3X O7X 59.4(5) 20 20 ?
O6X Cu3X N5X 165.9(6) 20 . ?
O6X Cu3X N6X 89.1(8) 20 . ?
O6X Cu3X C15X 29.5(4) 20 20 ?
O7X Cu3X C15X 29.9(2) 20 20 ?
O11X Cu3X O6X 92.6(7) . 20 ?
O11X Cu3X O7X 84.4(5) . 20 ?
O11X Cu3X N5X 96.8(5) . . ?
O11X Cu3X N6X 174.8(6) . . ?
O11X Cu3X C15X 86.8(7) . 20 ?
N5X Cu3X O7X 131.9(6) . 20 ?
N5X Cu3X N6X 80.6(7) . . ?
N5X Cu3X C15X 161.3(6) . 20 ?
N6X Cu3X O7X 100.7(6) . 20 ?
N6X Cu3X C15X 97.1(9) . 20 ?
O8X Cu4X N7X 173.1(9) 24_456 . ?
O8X Cu4X N8X 99.8(8) 24_456 . ?
O12X Cu4X O8X 85.7(6) . 24_456 ?
O12X Cu4X N7X 92.9(5) . . ?
O12X Cu4X N8X 172.6(7) . . ?
N7X Cu4X N8X 82.3(7) . . ?
C1X O1X Cu1X 124.4(10) . . ?
C17X O2X Cu1X 107.6(14) . . ?
C8X O4X Cu2X 122.7(10) . . ?
C15X O6X Cu3X 102.1(13) . 23_455 ?
C15X O7X Cu3X 81.3(10) . 23_455 ?
C16X O8X Cu4X 118.5(11) . 18_345 ?
C18X O10X Cu2X 129.3(9) . . ?
C22X O11X Cu3X 126.1(9) . . ?
C20X O12X Cu4X 133.1(9) . . ?
C3X N1X Cu1X 114.8(12) . . ?
C4X N1X Cu1X 115.8(12) . . ?
C4X N1X C3X 128.9(15) . . ?
C5X N2X Cu1X 107.8(14) . . ?
C5X N2X C7X 111(2) . . ?
C5X N2X C6X 116(2) . . ?
C7X N2X Cu1X 104.3(15) . . ?
C6X N2X Cu1X 114.8(18) . . ?
C6X N2X C7X 102.6(19) . . ?
C27X N3X Cu2X 113.4(15) . . ?
C26X N3X Cu2X 120.7(12) . . ?
C26X N3X C27X 122.4(17) . . ?
C29X N4X Cu2X 121.5(14) . . ?
C28X N4X Cu2X 112.5(12) . . ?
C28X N4X C29X 110.3(16) . . ?
C28X N4X C30X 98.7(16) . . ?
C30X N4X Cu2X 112.6(14) . . ?
C30X N4X C29X 97.9(17) . . ?
C24X N5X Cu3X 120.2(10) . . ?
C24X N5X C31X 123.5(12) . . ?
C31X N5X Cu3X 112.0(10) . . ?
C32X N6X Cu3X 114.6(12) . . ?
C32X N6X C33X 103.3(16) . . ?
C32X N6X C34X 96.2(15) . . ?
C33X N6X Cu3X 117.8(12) . . ?
C33X N6X C34X 117.6(17) . . ?
C34X N6X Cu3X 105.5(12) . . ?
C25X N7X Cu4X 118.8(12) . . ?
C25X N7X C35X 123.9(14) . . ?
C35X N7X Cu4X 108.8(12) . . ?
C37X N8X Cu4X 110.5(14) . . ?
C38X N8X Cu4X 105.5(15) . . ?
C38X N8X C37X 99.7(17) . . ?
C36X N8X Cu4X 112.5(12) . . ?
C36X N8X C37X 128.1(16) . . ?
C36X N8X C38X 95.6(16) . . ?
O2X C17X O3X 121.7(15) . . ?
O2X C17X C11X 114.6(14) . . ?
O3X C17X C11X 123.3(12) . . ?
N7X C25X H25X 113.1 . . ?
N7X C25X C21X 133.9(14) . . ?
C21X C25X H25X 113.1 . . ?
N6X C32X H32C 110.0 . . ?
N6X C32X H32D 110.0 . . ?
N6X C32X C31X 108.4(17) . . ?
H32C C32X H32D 108.4 . . ?
C31X C32X H32C 110.0 . . ?
C31X C32X H32D 110.0 . . ?
C3X C2X C1X 124(2) . 9_546 ?
C1X C2X C3X 124(2) . . ?
C1X C2X C1X 108(2) . 9_546 ?
N1X C3X C2X 133.0(19) . . ?
N1X C3X H3X 113.5 . . ?
C2X C3X H3X 113.5 . . ?
N2X C5X H5XA 109.0 . . ?
N2X C5X H5XB 109.0 . . ?
N2X C5X C4X 112.7(18) . . ?
H5XA C5X H5XB 107.8 . . ?
C4X C5X H5XA 109.0 . . ?
C4X C5X H5XB 109.0 . . ?
N2X C7X H7XA 107.3 . . ?
N2X C7X H7XB 114.8 . . ?
N2X C7X H7XC 106.3 . . ?
H7XA C7X H7XB 109.5 . . ?
H7XA C7X H7XC 109.4 . . ?
H7XB C7X H7XC 109.5 . . ?
N2X C6X H6XA 108.5 . . ?
N2X C6X H6XB 103.1 . . ?
N2X C6X H6XC 116.5 . . ?
H6XA C6X H6XB 109.5 . . ?
H6XA C6X H6XC 109.4 . . ?
H6XB C6X H6XC 109.5 . . ?
O6X C15X Cu3X 48.4(11) . 23_455 ?
O6X C15X O7X 117.0(17) . . ?
O6X C15X C14X 118.0(14) . . ?
O7X C15X Cu3X 68.8(10) . 23_455 ?
O7X C15X C14X 124.4(13) . . ?
C14X C15X Cu3X 162.1(13) . 23_455 ?
C14X C13X H13X 120.0 . . ?
C14X C13X C12X 120.0 . . ?
C12X C13X H13X 120.0 . . ?
C13X C14X C15X 111.7(9) . . ?
C9X C14X C15X 128.3(9) . . ?
C9X C14X C13X 120.0 . . ?
C14X C9X C10X 120.0 . . ?
C14X C9X C8X 116.2(11) . . ?
C10X C9X C8X 123.7(11) . . ?
C9X C10X H10X 120.0 . . ?
C11X C10X C9X 120.0 . . ?
C11X C10X H10X 120.0 . . ?
C10X C11X C17X 110.3(9) . . ?
C10X C11X C12X 120.0 . . ?
C12X C11X C17X 129.7(9) . . ?
C13X C12X C16X 122.4(10) . . ?
C11X C12X C13X 120.0 . . ?
C11X C12X C16X 117.0(10) . . ?
N6X C33X H33D 113.2 . . ?
N6X C33X H33E 108.9 . . ?
N6X C33X H33F 106.3 . . ?
H33D C33X H33E 109.5 . . ?
H33D C33X H33F 109.5 . . ?
H33E C33X H33F 109.5 . . ?
N6X C34X H34D 112.7 . . ?
N6X C34X H34E 101.5 . . ?
N6X C34X H34F 113.9 . . ?
H34D C34X H34E 109.4 . . ?
H34D C34X H34F 109.5 . . ?
H34E C34X H34F 109.4 . . ?
N8X C37X H37D 117.8 . . ?
N8X C37X H37E 106.2 . . ?
N8X C37X H37F 104.1 . . ?
H37D C37X H37E 109.5 . . ?
H37D C37X H37F 109.5 . . ?
H37E C37X H37F 109.5 . . ?
N8X C38X H38D 115.0 . . ?
N8X C38X H38E 112.7 . . ?
N8X C38X H38F 100.3 . . ?
H38D C38X H38E 109.5 . . ?
H38D C38X H38F 109.4 . . ?
H38E C38X H38F 109.5 . . ?
O8X C16X O9X 126.7(13) . . ?
O8X C16X C12X 110.2(11) . . ?
O9X C16X C12X 122.8(11) . . ?
N5X C24X H24X 115.3 . . ?
N5X C24X C23X 129.3(13) . . ?
C23X C24X H24X 115.3 . . ?
N8X C36X H36C 110.1 . . ?
N8X C36X H36D 110.1 . . ?
H36C C36X H36D 108.4 . . ?
C35X C36X N8X 107.9(18) . . ?
C35X C36X H36C 110.1 . . ?
C35X C36X H36D 110.1 . . ?
O4X C8X C9X 117.3(11) . . ?
O5X C8X O4X 129.0(14) . . ?
O5X C8X C9X 110.1(12) . . ?
N4X C29X H29D 108.6 . . ?
N4X C29X H29E 106.5 . . ?
N4X C29X H29F 113.2 . . ?
H29D C29X H29E 109.5 . . ?
H29D C29X H29F 109.5 . . ?
H29E C29X H29F 109.5 . . ?
N3X C27X H27X 118.2 . . ?
N3X C27X C28X 123.6(18) . . ?
C28X C27X H27X 118.2 . . ?
N4X C28X C27X 105.1(16) . . ?
N4X C28X H28C 110.7 . . ?
N4X C28X H28D 110.7 . . ?
C27X C28X H28C 110.7 . . ?
C27X C28X H28D 110.7 . . ?
H28C C28X H28D 108.8 . . ?
N4X C30X H30D 98.7 . . ?
N4X C30X H30E 113.7 . . ?
N4X C30X H30F 115.4 . . ?
H30D C30X H30E 109.5 . . ?
H30D C30X H30F 109.5 . . ?
H30E C30X H30F 109.4 . . ?
N3X C26X H26X 112.8 . . ?
N3X C26X C19X 134.3(15) . . ?
C19X C26X H26X 112.8 . . ?
O10X C18X C23X 117.8(9) . . ?
O10X C18X C19X 122.1(9) . . ?
C23X C18X C19X 120.0 . . ?
C18X C23X C24X 117.7(9) . . ?
C22X C23X C24X 122.3(9) . . ?
C22X C23X C18X 120.0 . . ?
O11X C22X C23X 123.0(9) . . ?
O11X C22X C21X 115.9(9) . . ?
C23X C22X C21X 120.0 . . ?
C22X C21X C25X 120.5(9) . . ?
C20X C21X C25X 119.5(9) . . ?
C20X C21X C22X 120.0 . . ?
O12X C20X C21X 119.6(9) . . ?
O12X C20X C19X 120.4(9) . . ?
C21X C20X C19X 120.0 . . ?
C18X C19X C26X 117.1(10) . . ?
C20X C19X C26X 122.9(10) . . ?
C20X C19X C18X 120.0 . . ?
N7X C35X C36X 111.7(17) . . ?
N7X C35X H35C 109.3 . . ?
N7X C35X H35D 109.3 . . ?
C36X C35X H35C 109.3 . . ?
C36X C35X H35D 109.3 . . ?
H35C C35X H35D 107.9 . . ?
N5X C31X C32X 112.6(16) . . ?
N5X C31X H31C 109.1 . . ?
N5X C31X H31D 109.1 . . ?
C32X C31X H31C 109.1 . . ?
C32X C31X H31D 109.1 . . ?
H31C C31X H31D 107.8 . . ?
N1X C4X C5X 109.3(17) . . ?
N1X C4X H4XA 109.8 . . ?
N1X C4X H4XB 109.8 . . ?
C5X C4X H4XA 109.8 . . ?
C5X C4X H4XB 109.8 . . ?
H4XA C4X H4XB 108.3 . . ?
O1X C1X C2X 104.4(18) . 5_456 ?
C2X C1X O1X 124(2) . . ?
C2X C1X C2X 129(2) . 5_456 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C2 16(2) . . . . ?
Cu1 O1 C1 C2 -172.9(17) . . . 5_456 ?
Cu1 O2 C17 O3 27(3) . . . . ?
Cu1 O2 C17 C11 -168.5(17) . . . . ?
Cu1 N1 C4 C5 -30(2) . . . . ?
Cu1 N1 C3 C2 -13(3) . . . . ?
Cu1 N2 C5 C4 -24(2) . . . . ?
Cu2 O4 C8 O5 -42(3) . . . . ?
Cu2 O4 C8 C9 148.3(14) . . . . ?
Cu2 O10 C18 C23 -170.7(9) . . . . ?
Cu2 O10 C18 C19 3.8(17) . . . . ?
Cu2 N3 C27 C28 16(3) . . . . ?
Cu2 N3 C26 C19 -26(3) . . . . ?
Cu2 N4 C28 C27 -3(2) . . . . ?
Cu3 O6 C15 O7 4(4) 23_455 . . . ?
Cu3 O6 C15 C14 178.9(14) 23_455 . . . ?
Cu3 O11 C22 C23 1.6(17) . . . . ?
Cu3 O11 C22 C21 176.3(8) . . . . ?
Cu3 N5 C24 C23 -15(3) . . . . ?
Cu3 N5 C31 C32 42(2) . . . . ?
Cu3 N6 C32 C31 14.2(19) . . . . ?
Cu4 O8 C16 O9 -38(3) 18_345 . . . ?
Cu4 O8 C16 C12 141.8(13) 18_345 . . . ?
Cu4 O12 C20 C21 -3.1(18) . . . . ?
Cu4 O12 C20 C19 -178.1(8) . . . . ?
Cu4 N7 C35 C36 -9(3) . . . . ?
Cu4 N7 C25 C21 -45(3) . . . . ?
Cu4 N8 C36 C35 -39.0(19) . . . . ?
O2 Cu1 O1 C1 159.4(12) . . . . ?
O2 C17 C11 C10 150.7(18) . . . . ?
O2 C17 C11 C12 -21(3) . . . . ?
O3 C17 C11 C10 -42(3) . . . . ?
O3 C17 C11 C12 146.6(16) . . . . ?
O4 Cu2 O10 C18 168.7(14) . . . . ?
O6 Cu3 O11 C22 -169.3(14) 20 . . . ?
O8 Cu4 O12 C20 -166.8(14) 24_456 . . . ?
O10 Cu2 O4 C8 -42.6(15) . . . . ?
O11 C22 C21 C20 -174.5(14) . . . . ?
O11 C22 C21 C25 11.9(14) . . . . ?
O12 C20 C19 C26 1.1(14) . . . . ?
O12 C20 C19 C18 175.1(14) . . . . ?
N1 Cu1 O1 C1 -20.9(13) . . . . ?
N2 C5 C4 N1 36(3) . . . . ?
N3 Cu2 O10 C18 -10.7(14) . . . . ?
N3 C27 C28 N4 -10(3) . . . . ?
N3 C26 C19 C20 -172.0(16) . . . . ?
N3 C26 C19 C18 14(2) . . . . ?
N4 Cu2 O4 C8 133.8(15) . . . . ?
N5 Cu3 O11 C22 3.4(14) . . . . ?
N5 C24 C23 C22 23(2) . . . . ?
N5 C24 C23 C18 -165.6(16) . . . . ?
N5 C31 C32 N6 -35(2) . . . . ?
N7 Cu4 O12 C20 -8.9(15) . . . . ?
N7 C35 C36 N8 33(3) . . . . ?
C17 C11 C12 C13 171.3(15) . . . . ?
C17 C11 C12 C16 -12.6(16) . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C13 C14 C9 C8 172.4(13) . . . . ?
C13 C14 C15 O6 152.8(16) . . . . ?
C13 C14 C15 O7 -31(3) . . . . ?
C13 C12 C16 O8 -65(2) . . . . ?
C13 C12 C16 O9 115.0(15) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C14 C13 C12 C16 -176.5(11) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C9 C8 O4 114.7(17) . . . . ?
C14 C9 C8 O5 -55(2) . . . . ?
C9 C14 C15 O6 -20(3) . . . . ?
C9 C14 C15 O7 156.0(15) . . . . ?
C9 C10 C11 C17 -171.5(14) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C8 O4 -72(2) . . . . ?
C10 C9 C8 O5 117.4(18) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C16 176.1(12) . . . . ?
C11 C12 C16 O8 119.1(16) . . . . ?
C11 C12 C16 O9 -61(2) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C12 C13 C14 C15 -172.6(15) . . . . ?
C8 C9 C10 C11 -173.5(11) . . . . ?
C29 N4 C28 C27 -120(2) . . . . ?
C30 N4 C28 C27 118(2) . . . . ?
C27 N3 C26 C19 -165.6(18) . . . . ?
C26 N3 C27 C28 161(2) . . . . ?
C26 C19 C18 O10 -1.3(15) . . . . ?
C26 C19 C18 C23 173.3(14) . . . . ?
C35 N7 C25 C21 -177.6(18) . . . . ?
C37 N8 C36 C35 -156.4(19) . . . . ?
C24 N5 C31 C32 -171.8(18) . . . . ?
C24 C23 C22 O11 -14.4(15) . . . . ?
C24 C23 C22 C21 170.7(15) . . . . ?
C24 C23 C18 O10 2.5(14) . . . . ?
C24 C23 C18 C19 -171.9(13) . . . . ?
C31 N5 C24 C23 -158.2(18) . . . . ?
C33 N6 C32 C31 -85.8(19) . . . . ?
C6 N2 C5 C4 91(2) . . . . ?
C4 N1 C3 C2 164(3) . . . . ?
C1 C2 C1 O1 175.1(15) 9_546 . . . ?
C1 C2 C1 C2 5(5) 9_546 . . 5_456 ?
C1 C2 C3 N1 -176(2) 9_546 . . . ?
C1 C2 C3 N1 4(5) . . . . ?
C3 N1 C4 C5 153.0(19) . . . . ?
C3 C2 C1 O1 -4(4) . . . . ?
C3 C2 C1 C2 -174.7(12) . . . 5_456 ?
C7 N2 C5 C4 -155.2(19) . . . . ?
C15 C14 C9 C10 172.5(15) . . . . ?
C15 C14 C9 C8 -15.1(17) . . . . ?
C34 N6 C32 C31 143.3(18) . . . . ?
C38 N8 C36 C35 92(2) . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C23 C22 C21 C25 -173.6(13) . . . . ?
C22 C23 C18 O10 174.4(13) . . . . ?
C22 C23 C18 C19 0.0 . . . . ?
C22 C21 C20 O12 -175.0(14) . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C22 C21 C25 N7 -157.7(16) . . . . ?
C21 C20 C19 C26 -174.0(13) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C21 C25 N7 29(2) . . . . ?
C20 C19 C18 O10 -174.5(13) . . . . ?
C20 C19 C18 C23 0.0 . . . . ?
C18 C23 C22 O11 174.9(13) . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C25 N7 C35 C36 130(2) . . . . ?
C25 C21 C20 O12 -2.1(16) . . . . ?
C25 C21 C20 C19 172.9(14) . . . . ?
Cu1X O1X C1X C2X 174.8(10) . . . 5_456 ?
Cu1X O1X C1X C2X 12(3) . . . . ?
Cu1X O2X C17X O3X 12(3) . . . . ?
Cu1X O2X C17X C11X -160.7(16) . . . . ?
Cu1X N1X C3X C2X -29(4) . . . . ?
Cu1X N1X C4X C5X -25(2) . . . . ?
Cu1X N2X C5X C4X -36(2) . . . . ?
Cu2X O4X C8X O5X -13(3) . . . . ?
Cu2X O4X C8X C9X 143.3(13) . . . . ?
Cu2X O10X C18X C23X -167.4(8) . . . . ?
Cu2X O10X C18X C19X 10.1(18) . . . . ?
Cu2X N3X C27X C28X 3(3) . . . . ?
Cu2X N3X C26X C19X -16(3) . . . . ?
Cu2X N4X C28X C27X 13(2) . . . . ?
Cu3X O6X C15X O7X 6(3) 23_455 . . . ?
Cu3X O6X C15X C14X -165.7(17) 23_455 . . . ?
Cu3X O7X C15X O6X -4(2) 23_455 . . . ?
Cu3X O7X C15X C14X 166(2) 23_455 . . . ?
Cu3X O11X C22X C23X 18.7(17) . . . . ?
Cu3X O11X C22X C21X -173.0(8) . . . . ?
Cu3X N5X C24X C23X 7(3) . . . . ?
Cu3X N5X C31X C32X 36(2) . . . . ?
Cu3X N6X C32X C31X 21(2) . . . . ?
Cu3X C15X C14X C13X 123(4) 23_455 . . . ?
Cu3X C15X C14X C9X -58(5) 23_455 . . . ?
Cu4X O8X C16X O9X -22(3) 18_345 . . . ?
Cu4X O8X C16X C12X 151.7(11) 18_345 . . . ?
Cu4X O12X C20X C21X 6.3(18) . . . . ?
Cu4X O12X C20X C19X -175.3(9) . . . . ?
Cu4X N7X C25X C21X 20(3) . . . . ?
Cu4X N7X C35X C36X -44(2) . . . . ?
Cu4X N8X C36X C35X -19(2) . . . . ?
O2X C17X C11X C10X 151.8(19) . . . . ?
O2X C17X C11X C12X -29(3) . . . . ?
O3X C17X C11X C10X -21(3) . . . . ?
O3X C17X C11X C12X 158.4(17) . . . . ?
O6X Cu3X O11X C22X 157.5(13) 20 . . . ?
O6X C15X C14X C13X 159.9(19) . . . . ?
O6X C15X C14X C9X -22(3) . . . . ?
O7X Cu3X O11X C22X -143.7(13) 20 . . . ?
O7X C15X C14X C13X -11(3) . . . . ?
O7X C15X C14X C9X 167.7(17) . . . . ?
O8X Cu4X O12X C20X -173.6(14) 24_456 . . . ?
O10X Cu2X N3X C27X 176.9(16) . . . . ?
O10X Cu2X N3X C26X 17.7(16) . . . . ?
O10X C18X C23X C24X -3.6(14) . . . . ?
O10X C18X C23X C22X 177.5(13) . . . . ?
O10X C18X C19X C26X 0.3(14) . . . . ?
O10X C18X C19X C20X -177.4(14) . . . . ?
O11X C22X C21X C25X 11.9(14) . . . . ?
O11X C22X C21X C20X -168.7(13) . . . . ?
O12X C20X C19X C26X 4.0(15) . . . . ?
O12X C20X C19X C18X -178.4(13) . . . . ?
N2X C5X C4X N1X 41(3) . . . . ?
N3X C27X C28X N4X -12(3) . . . . ?
N3X C26X C19X C18X 3(3) . . . . ?
N3X C26X C19X C20X -178.9(19) . . . . ?
N4X Cu2X N3X C27X 4.1(16) . . . . ?
N4X Cu2X N3X C26X -155.1(17) . . . . ?
N5X Cu3X O11X C22X -12.0(14) . . . . ?
N5X C24X C23X C18X 178.0(16) . . . . ?
N5X C24X C23X C22X -3(2) . . . . ?
N6X C32X C31X N5X -37(3) . . . . ?
N7X Cu4X O12X C20X -0.3(16) . . . . ?
N7X C25X C21X C22X 166(2) . . . . ?
N7X C25X C21X C20X -13(3) . . . . ?
N8X C36X C35X N7X 42(3) . . . . ?
C17X C11X C12X C13X -179.0(17) . . . . ?
C17X C11X C12X C16X -7.4(17) . . . . ?
C25X N7X C35X C36X 168(2) . . . . ?
C25X C21X C20X O12X -2.1(14) . . . . ?
C25X C21X C20X C19X 179.5(13) . . . . ?
C3X N1X C4X C5X 147(2) . . . . ?
C3X C2X C1X O1X -20(4) . . . . ?
C3X C2X C1X C2X -178.6(18) . . . 5_456 ?
C7X N2X C5X C4X -149.8(18) . . . . ?
C6X N2X C5X C4X 94(2) . . . . ?
C15X Cu3X O11X C22X -173.6(13) 20 . . . ?
C15X C14X C9X C10X -178.4(17) . . . . ?
C15X C14X C9X C8X 0.3(17) . . . . ?
C13X C14X C9X C10X 0.0 . . . . ?
C13X C14X C9X C8X 178.7(12) . . . . ?
C13X C12X C16X O8X -65.9(18) . . . . ?
C13X C12X C16X O9X 108.5(18) . . . . ?
C14X C13X C12X C11X 0.0 . . . . ?
C14X C13X C12X C16X -171.2(12) . . . . ?
C14X C9X C10X C11X 0.0 . . . . ?
C14X C9X C8X O4X 124.3(17) . . . . ?
C14X C9X C8X O5X -75.2(18) . . . . ?
C9X C10X C11X C17X 179.2(14) . . . . ?
C9X C10X C11X C12X 0.0 . . . . ?
C10X C9X C8X O4X -57(2) . . . . ?
C10X C9X C8X O5X 103.4(15) . . . . ?
C10X C11X C12X C13X 0.0 . . . . ?
C10X C11X C12X C16X 171.7(11) . . . . ?
C11X C12X C16X O8X 122.7(14) . . . . ?
C11X C12X C16X O9X -63(2) . . . . ?
C12X C13X C14X C15X 178.6(14) . . . . ?
C12X C13X C14X C9X 0.0 . . . . ?
C33X N6X C32X C31X -109(2) . . . . ?
C34X N6X C32X C31X 130.9(19) . . . . ?
C37X N8X C36X C35X -163(2) . . . . ?
C38X N8X C36X C35X 89.9(19) . . . . ?
C24X N5X C31X C32X -167.3(19) . . . . ?
C24X C23X C22X O11X -11.0(15) . . . . ?
C24X C23X C22X C21X -178.8(14) . . . . ?
C8X C9X C10X C11X -178.6(12) . . . . ?
C29X N4X C28X C27X -125.9(19) . . . . ?
C27X N3X C26X C19X -173(2) . . . . ?
C30X N4X C28X C27X 132(2) . . . . ?
C26X N3X C27X C28X 162(2) . . . . ?
C18X C23X C22X O11X 167.8(14) . . . . ?
C18X C23X C22X C21X 0.0 . . . . ?
C23X C18X C19X C26X 177.7(13) . . . . ?
C23X C18X C19X C20X 0.0 . . . . ?
C23X C22X C21X C25X -179.5(13) . . . . ?
C23X C22X C21X C20X 0.0 . . . . ?
C22X C21X C20X O12X 178.4(13) . . . . ?
C22X C21X C20X C19X 0.0 . . . . ?
C21X C20X C19X C26X -177.6(14) . . . . ?
C21X C20X C19X C18X 0.0 . . . . ?
C19X C18X C23X C24X 178.9(13) . . . . ?
C19X C18X C23X C22X 0.0 . . . . ?
C35X N7X C25X C21X 164.3(19) . . . . ?
C31X N5X C24X C23X -147.4(19) . . . . ?
C4X N1X C3X C2X 159(3) . . . . ?
C1X C2X C3X N1X -172(2) 9_546 . . . ?
C1X C2X C3X N1X 33(4) . . . . ?
C1X C2X C1X O1X -177.7(11) 9_546 . . . ?
C1X C2X C1X C2X 24(4) 9_546 . . 5_456 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.558 -0.060 -0.114 24884.5 10968.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.75(2)
2 0.25(2)
