# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_nkm12_autoshape
_database_code_depnum_ccdc_archive 'CCDC 2261736'
loop_
_audit_author_name
_audit_author_address
'Tadeusz Muziol'
;Nicolaus Copernicus University in Torun, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '(Cu 2+)3, (C5 H9 O2 1-)6, (C4 H11 N)2'
_chemical_formula_sum            'C38 H76 Cu3 N2 O12'
_chemical_melting_point          ?

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         943.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6627(5)
_cell_length_b                   12.4671(6)
_cell_length_c                   16.7859(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.366(4)
_cell_angle_gamma                90
_cell_volume                     2438.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10643
_cell_measurement_theta_min      3.3370
_cell_measurement_theta_max      76.3620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1002
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.958
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18846
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.635
_diffrn_reflns_theta_max         74.499
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4859
_reflns_number_gt                4381
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX v1.80.03 (Farrugia, 1999)'
_computing_publication_material  ciftab
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0564P)²+4.4854P] 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         4859
_refine_ls_number_parameters     333
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.045
_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 0.60048(3) 0.45523(3) 0.50898(2) 0.02777(14) Uani 1 1 d . . . . .
Cu2 Cu 1.000000 0.500000 0.500000 0.03107(17) Uani 1 2 d S . P . .
O1 O 0.58998(19) 0.45834(18) 0.39292(13) 0.0393(5) Uani 1 1 d . . . . .
O2 O 0.41615(19) 0.53217(19) 0.37601(13) 0.0411(5) Uani 1 1 d . . . . .
C2 C 0.5067(3) 0.4939(2) 0.35042(19) 0.0352(7) Uani 1 1 d . . . . .
C3 C 0.5209(3) 0.4873(4) 0.2606(2) 0.0533(9) Uani 1 1 d . . . . .
C4 C 0.4234(4) 0.5401(3) 0.2133(2) 0.0534(9) Uani 1 1 d . . . . .
H4A H 0.351630 0.502085 0.222789 0.080 Uiso 1 1 calc R U . . .
H4B H 0.438708 0.537299 0.156359 0.080 Uiso 1 1 calc R U . . .
H4C H 0.416461 0.615016 0.230011 0.080 Uiso 1 1 calc R U . . .
C5 C 0.5015(10) 0.3591(8) 0.2419(6) 0.066(3) Uani 0.55 1 d . U P A 1
H5A H 0.554423 0.316826 0.276134 0.099 Uiso 0.55 1 calc R U P A 1
H5B H 0.516206 0.344740 0.185843 0.099 Uiso 0.55 1 calc R U P A 1
H5C H 0.422253 0.339353 0.252570 0.099 Uiso 0.55 1 calc R U P A 1
C6 C 0.6363(9) 0.5161(11) 0.2359(7) 0.076(3) Uani 0.55 1 d . U P A 1
H6A H 0.653813 0.590002 0.252285 0.114 Uiso 0.55 1 calc R U P A 1
H6B H 0.639323 0.510315 0.177806 0.114 Uiso 0.55 1 calc R U P A 1
H6C H 0.692767 0.467353 0.261160 0.114 Uiso 0.55 1 calc R U P A 1
C8 C 0.5653(14) 0.3878(15) 0.2362(9) 0.091(5) Uani 0.45 1 d . U P A 2
H8A H 0.621186 0.361489 0.276779 0.136 Uiso 0.45 1 calc R U P A 2
H8B H 0.602903 0.396809 0.185480 0.136 Uiso 0.45 1 calc R U P A 2
H8C H 0.502515 0.335857 0.229327 0.136 Uiso 0.45 1 calc R U P A 2
C9 C 0.6201(14) 0.5840(15) 0.2523(9) 0.095(5) Uani 0.45 1 d . U P A 2
H9A H 0.588000 0.652874 0.268525 0.143 Uiso 0.45 1 calc R U P A 2
H9B H 0.642663 0.588568 0.196825 0.143 Uiso 0.45 1 calc R U P A 2
H9C H 0.687488 0.566845 0.286771 0.143 Uiso 0.45 1 calc R U P A 2
O11 O 0.66490(17) 0.60189(16) 0.50951(14) 0.0370(5) Uani 1 1 d . . . . .
O12 O 0.49291(18) 0.67669(16) 0.48995(15) 0.0389(5) Uani 1 1 d . . . . .
C12 C 0.6005(2) 0.6813(2) 0.49840(18) 0.0317(6) Uani 1 1 d . . . . .
C13 C 0.6549(3) 0.7932(2) 0.4956(2) 0.0420(8) Uani 1 1 d . . . . .
C14 C 0.5770(6) 0.8727(5) 0.4584(7) 0.069(3) Uani 0.55 1 d . . P B 1
H14A H 0.612702 0.943808 0.461647 0.104 Uiso 0.55 1 calc R U P B 1
H14B H 0.504915 0.873640 0.486385 0.104 Uiso 0.55 1 calc R U P B 1
H14C H 0.561355 0.853730 0.402356 0.104 Uiso 0.55 1 calc R U P B 1
C15 C 0.7626(7) 0.7849(7) 0.4442(8) 0.081(3) Uani 0.55 1 d . . P B 1
H15A H 0.739163 0.761929 0.390083 0.122 Uiso 0.55 1 calc R U P B 1
H15B H 0.816256 0.732502 0.468107 0.122 Uiso 0.55 1 calc R U P B 1
H15C H 0.800026 0.855170 0.441913 0.122 Uiso 0.55 1 calc R U P B 1
C16 C 0.6923(12) 0.8184(7) 0.5793(6) 0.097(4) Uani 0.55 1 d . U P B 1
H16A H 0.739860 0.883270 0.580211 0.145 Uiso 0.55 1 calc R U P B 1
H16B H 0.736990 0.758292 0.601791 0.145 Uiso 0.55 1 calc R U P B 1
H16C H 0.624731 0.830345 0.610917 0.145 Uiso 0.55 1 calc R U P B 1
C17 C 0.5887(11) 0.8674(9) 0.5541(9) 0.088(3) Uani 0.45 1 d . U P B 2
H17A H 0.626272 0.937634 0.557617 0.132 Uiso 0.45 1 calc R U P B 2
H17B H 0.589409 0.834345 0.607051 0.132 Uiso 0.45 1 calc R U P B 2
H17C H 0.509225 0.876332 0.533911 0.132 Uiso 0.45 1 calc R U P B 2
C18 C 0.6403(15) 0.8296(12) 0.4105(9) 0.108(5) Uani 0.45 1 d . U P B 2
H18A H 0.562212 0.813077 0.390350 0.162 Uiso 0.45 1 calc R U P B 2
H18B H 0.695731 0.792250 0.378090 0.162 Uiso 0.45 1 calc R U P B 2
H18C H 0.653296 0.907099 0.407621 0.162 Uiso 0.45 1 calc R U P B 2
C19 C 0.7767(7) 0.7970(6) 0.5213(8) 0.061(3) Uani 0.45 1 d . . P B 2
H19A H 0.820580 0.749207 0.487565 0.091 Uiso 0.45 1 calc R U P B 2
H19B H 0.785534 0.773636 0.576939 0.091 Uiso 0.45 1 calc R U P B 2
H19C H 0.805236 0.870500 0.516458 0.091 Uiso 0.45 1 calc R U P B 2
O21 O 0.95194(18) 0.34942(16) 0.50690(14) 0.0376(5) Uani 1 1 d . . . . .
O22 O 0.77151(19) 0.39360(17) 0.51381(16) 0.0449(6) Uani 1 1 d . . . . .
C22 C 0.8457(2) 0.3251(2) 0.50814(17) 0.0293(6) Uani 1 1 d . . . . .
C23 C 0.8117(3) 0.2064(2) 0.50202(19) 0.0340(6) Uani 1 1 d . . . . .
C24 C 0.9174(3) 0.1345(3) 0.4955(2) 0.0441(8) Uani 1 1 d . . . . .
H24A H 0.958590 0.154357 0.447959 0.066 Uiso 1 1 calc R U . . .
H24B H 0.893049 0.059387 0.491289 0.066 Uiso 1 1 calc R U . . .
H24C H 0.968081 0.143677 0.543010 0.066 Uiso 1 1 calc R U . . .
C25 C 0.7313(3) 0.1934(3) 0.4278(2) 0.0430(8) Uani 1 1 d . . . . .
H25A H 0.662450 0.237272 0.433782 0.065 Uiso 1 1 calc R U . . .
H25B H 0.709168 0.117890 0.421864 0.065 Uiso 1 1 calc R U . . .
H25C H 0.770924 0.216709 0.380452 0.065 Uiso 1 1 calc R U . . .
C26 C 0.7478(3) 0.1778(3) 0.5771(2) 0.0449(8) Uani 1 1 d . . . . .
H26A H 0.799055 0.187989 0.624294 0.067 Uiso 1 1 calc R U . . .
H26B H 0.723033 0.102750 0.574194 0.067 Uiso 1 1 calc R U . . .
H26C H 0.680586 0.224356 0.580945 0.067 Uiso 1 1 calc R U . . .
N31 N 0.9152(2) 0.5480(2) 0.59437(16) 0.0373(6) Uani 1 1 d . . . . .
H31A H 0.901740 0.619455 0.587874 0.045 Uiso 1 1 calc R U . . .
H31B H 0.845513 0.515074 0.591081 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9609(4) 0.5333(3) 0.6773(2) 0.0550(10) Uani 1 1 d . . . . .
C33 C 0.8835(5) 0.5933(6) 0.7340(3) 0.0924(19) Uani 1 1 d . . . . .
H33A H 0.885174 0.670226 0.722076 0.139 Uiso 1 1 calc R U . . .
H33B H 0.911255 0.581404 0.789229 0.139 Uiso 1 1 calc R U . . .
H33C H 0.804721 0.566652 0.727014 0.139 Uiso 1 1 calc R U . . .
C34 C 1.0784(16) 0.6026(10) 0.6831(11) 0.059(4) Uani 0.55 1 d . . P C 1
H34A H 1.132174 0.574460 0.644893 0.089 Uiso 0.55 1 calc R U P C 1
H34B H 1.112849 0.597310 0.737190 0.089 Uiso 0.55 1 calc R U P C 1
H34C H 1.061265 0.677822 0.670662 0.089 Uiso 0.55 1 calc R U P C 1
C35 C 0.9991(13) 0.4154(9) 0.6924(7) 0.091(4) Uani 0.55 1 d . . P C 1
H35A H 0.933009 0.367604 0.683884 0.136 Uiso 0.55 1 calc R U P C 1
H35B H 1.029672 0.407971 0.747382 0.136 Uiso 0.55 1 calc R U P C 1
H35C H 1.058667 0.396244 0.655433 0.136 Uiso 0.55 1 calc R U P C 1
C38 C 1.0744(19) 0.5530(16) 0.6877(14) 0.079(6) Uani 0.45 1 d . . P C 2
H38A H 1.117199 0.504406 0.654012 0.119 Uiso 0.45 1 calc R U P C 2
H38B H 1.098037 0.541408 0.743779 0.119 Uiso 0.45 1 calc R U P C 2
H38C H 1.090203 0.627423 0.672995 0.119 Uiso 0.45 1 calc R U P C 2
C39 C 0.9126(15) 0.4178(10) 0.6967(7) 0.081(4) Uani 0.45 1 d . . P C 2
H39A H 0.829294 0.416799 0.686159 0.122 Uiso 0.45 1 calc R U P C 2
H39B H 0.929786 0.400846 0.752934 0.122 Uiso 0.45 1 calc R U P C 2
H39C H 0.948697 0.364447 0.662999 0.122 Uiso 0.45 1 calc R U P C 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 1.947(2) . ?
Cu1 O2 1.954(2) 3_666 ?
Cu1 O12 1.973(2) 3_666 ?
Cu1 O11 1.977(2) . ?
Cu1 O22 2.136(2) . ?
Cu1 Cu1 2.6022(8) 3_666 ?
Cu2 O21 1.964(2) . ?
Cu2 O21 1.964(2) 3_766 ?
Cu2 N31 1.994(3) 3_766 ?
Cu2 N31 1.994(3) . ?
O1 C2 1.262(4) . ?
O2 C2 1.251(4) . ?
C2 C3 1.526(5) . ?
C3 C8 1.412(16) . ?
C3 C6 1.470(11) . ?
C3 C4 1.510(5) . ?
C3 C9 1.680(15) . ?
C3 C5 1.643(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O11 C12 1.252(4) . ?
O12 C12 1.259(4) . ?
C12 C13 1.534(4) . ?
C13 C14 1.466(7) . ?
C13 C19 1.467(8) . ?
C13 C16 1.487(10) . ?
C13 C18 1.501(14) . ?
C13 C15 1.556(10) . ?
C13 C17 1.574(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O21 C22 1.276(4) . ?
O22 C22 1.223(4) . ?
C22 C23 1.534(4) . ?
C23 C24 1.531(4) . ?
C23 C26 1.533(4) . ?
C23 C25 1.537(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N31 C32 1.482(5) . ?
N31 H31A 0.9100 . ?
N31 H31B 0.9100 . ?
C32 C38 1.35(2) . ?
C32 C33 1.533(6) . ?
C32 C35 1.554(12) . ?
C32 C39 1.585(14) . ?
C32 C34 1.619(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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 169.07(9) . 3_666 ?
O1 Cu1 O12 90.79(10) . 3_666 ?
O2 Cu1 O12 88.89(10) 3_666 3_666 ?
O1 Cu1 O11 89.67(10) . . ?
O2 Cu1 O11 88.54(10) 3_666 . ?
O12 Cu1 O11 168.77(9) 3_666 . ?
O1 Cu1 O22 93.74(10) . . ?
O2 Cu1 O22 97.00(10) 3_666 . ?
O12 Cu1 O22 102.40(8) 3_666 . ?
O11 Cu1 O22 88.76(8) . . ?
O1 Cu1 Cu1 81.74(7) . 3_666 ?
O2 Cu1 Cu1 87.39(7) 3_666 3_666 ?
O12 Cu1 Cu1 82.17(6) 3_666 3_666 ?
O11 Cu1 Cu1 86.80(6) . 3_666 ?
O22 Cu1 Cu1 173.67(8) . 3_666 ?
O21 Cu2 O21 180.0 . 3_766 ?
O21 Cu2 N31 84.95(10) . 3_766 ?
O21 Cu2 N31 95.05(10) 3_766 3_766 ?
O21 Cu2 N31 95.05(10) . . ?
O21 Cu2 N31 84.95(10) 3_766 . ?
N31 Cu2 N31 180.00(14) 3_766 . ?
C2 O1 Cu1 126.0(2) . . ?
C2 O2 Cu1 119.3(2) . 3_666 ?
O2 C2 O1 125.5(3) . . ?
O2 C2 C3 119.2(3) . . ?
O1 C2 C3 115.3(3) . . ?
C8 C3 C4 120.5(7) . . ?
C6 C3 C4 115.1(6) . . ?
C8 C3 C2 113.0(7) . . ?
C6 C3 C2 113.8(5) . . ?
C4 C3 C2 112.7(3) . . ?
C8 C3 C9 110.1(10) . . ?
C4 C3 C9 98.7(7) . . ?
C2 C3 C9 98.4(6) . . ?
C6 C3 C5 107.7(7) . . ?
C4 C3 C5 103.2(5) . . ?
C2 C3 C5 102.8(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 O11 Cu1 120.36(18) . . ?
C12 O12 Cu1 125.83(18) . 3_666 ?
O11 C12 O12 124.7(3) . . ?
O11 C12 C13 118.5(3) . . ?
O12 C12 C13 116.7(2) . . ?
C14 C13 C16 114.3(7) . . ?
C19 C13 C18 109.9(9) . . ?
C14 C13 C12 112.2(3) . . ?
C19 C13 C12 114.6(4) . . ?
C16 C13 C12 105.6(4) . . ?
C18 C13 C12 105.8(6) . . ?
C14 C13 C15 108.0(6) . . ?
C16 C13 C15 109.1(8) . . ?
C12 C13 C15 107.5(4) . . ?
C19 C13 C17 107.0(7) . . ?
C18 C13 C17 112.1(10) . . ?
C12 C13 C17 107.5(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 O21 Cu2 120.51(19) . . ?
C22 O22 Cu1 155.7(2) . . ?
O22 C22 O21 121.7(3) . . ?
O22 C22 C23 119.8(3) . . ?
O21 C22 C23 118.5(2) . . ?
C24 C23 C22 111.3(3) . . ?
C24 C23 C26 110.0(3) . . ?
C22 C23 C26 107.6(3) . . ?
C24 C23 C25 110.2(3) . . ?
C22 C23 C25 107.7(2) . . ?
C26 C23 C25 109.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 N31 Cu2 122.6(2) . . ?
C32 N31 H31A 106.7 . . ?
Cu2 N31 H31A 106.7 . . ?
C32 N31 H31B 106.7 . . ?
Cu2 N31 H31B 106.7 . . ?
H31A N31 H31B 106.6 . . ?
C38 C32 N31 114.3(10) . . ?
C38 C32 C33 115.5(11) . . ?
N31 C32 C33 108.9(4) . . ?
N31 C32 C35 111.1(5) . . ?
C33 C32 C35 122.2(7) . . ?
C38 C32 C39 119.6(11) . . ?
N31 C32 C39 100.8(5) . . ?
C33 C32 C39 95.3(6) . . ?
N31 C32 C34 105.1(7) . . ?
C33 C32 C34 102.8(8) . . ?
C35 C32 C34 105.0(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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 O2 C2 O1 2.4(4) 3_666 . . . ?
Cu1 O2 C2 C3 -178.2(2) 3_666 . . . ?
Cu1 O1 C2 O2 -0.9(5) . . . . ?
Cu1 O1 C2 C3 179.7(2) . . . . ?
O2 C2 C3 C8 -135.1(8) . . . . ?
O1 C2 C3 C8 44.4(9) . . . . ?
O2 C2 C3 C6 139.0(7) . . . . ?
O1 C2 C3 C6 -41.5(7) . . . . ?
O2 C2 C3 C4 5.7(5) . . . . ?
O1 C2 C3 C4 -174.8(3) . . . . ?
O2 C2 C3 C9 108.8(7) . . . . ?
O1 C2 C3 C9 -71.7(7) . . . . ?
O2 C2 C3 C5 -104.8(5) . . . . ?
O1 C2 C3 C5 74.7(5) . . . . ?
Cu1 O11 C12 O12 3.4(4) . . . . ?
Cu1 O11 C12 C13 -177.3(2) . . . . ?
Cu1 O12 C12 O11 -0.6(5) 3_666 . . . ?
Cu1 O12 C12 C13 -179.9(2) 3_666 . . . ?
O11 C12 C13 C14 162.2(6) . . . . ?
O12 C12 C13 C14 -18.4(7) . . . . ?
O11 C12 C13 C19 -10.9(8) . . . . ?
O12 C12 C13 C19 168.4(7) . . . . ?
O11 C12 C13 C16 -72.7(7) . . . . ?
O12 C12 C13 C16 106.7(7) . . . . ?
O11 C12 C13 C18 110.4(9) . . . . ?
O12 C12 C13 C18 -70.3(9) . . . . ?
O11 C12 C13 C15 43.7(6) . . . . ?
O12 C12 C13 C15 -137.0(6) . . . . ?
O11 C12 C13 C17 -129.7(7) . . . . ?
O12 C12 C13 C17 49.7(7) . . . . ?
Cu1 O22 C22 O21 166.3(4) . . . . ?
Cu1 O22 C22 C23 -13.5(8) . . . . ?
Cu2 O21 C22 O22 -8.1(4) . . . . ?
Cu2 O21 C22 C23 171.8(2) . . . . ?
O22 C22 C23 C24 -180.0(3) . . . . ?
O21 C22 C23 C24 0.2(4) . . . . ?
O22 C22 C23 C26 -59.3(4) . . . . ?
O21 C22 C23 C26 120.8(3) . . . . ?
O22 C22 C23 C25 59.1(4) . . . . ?
O21 C22 C23 C25 -120.7(3) . . . . ?
Cu2 N31 C32 C38 40.9(11) . . . . ?
Cu2 N31 C32 C33 171.8(3) . . . . ?
Cu2 N31 C32 C35 -50.9(7) . . . . ?
Cu2 N31 C32 C39 -88.7(7) . . . . ?
Cu2 N31 C32 C34 62.2(7) . . . . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.102

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

####################################################################### 
# 
# 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_new-wl6-3D-tw3shape_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2261751'
loop_
_audit_author_name
_audit_author_address
'Tadeusz Muziol'
;Nicolaus Copernicus University in Torun, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '(Cu 2+)3, (C5 H9 O2 1-)6, (C4 H11 N)2'
_chemical_formula_sum            'C38 H76 Cu3 N2 O12'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            'light blue'
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         943.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5325(5)
_cell_length_b                   11.1446(4)
_cell_length_c                   17.1279(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.728(4)
_cell_angle_gamma                90
_cell_volume                     2384.10(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7651
_cell_measurement_theta_min      4.1730
_cell_measurement_theta_max      77.5070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1002
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.002
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6871
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.739
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6871
_reflns_number_gt                5242
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_structure_solution    'Olex2 1.3 (Dolomanov, 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'WinGX v1.80.03 (FarrugiA, 1999)'
_computing_publication_material  ciftab
_refine_special_details          'Refined as a 3-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1154P)²+3.4439P] 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         6871
_refine_ls_number_parameters     276
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.1940
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.042
_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 0.45589(5) 0.60692(6) 0.49425(5) 0.0303(3) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 1.000000 0.500000 0.0424(4) Uani 1 2 d S . P . .
O1 O 0.6024(3) 0.6736(3) 0.5098(3) 0.0454(10) Uani 1 1 d . . . . .
O2 O 0.6754(3) 0.4916(3) 0.5159(3) 0.0396(9) Uani 1 1 d . . . . .
C2 C 0.6815(4) 0.6039(5) 0.5139(4) 0.0369(12) Uani 1 1 d . . . . .
C3 C 0.7932(4) 0.6624(5) 0.5162(5) 0.0521(17) Uani 1 1 d . . . . .
C4 C 0.878(7) 0.571(7) 0.510(3) 0.079(13) Uani 0.5 1 d . U P A 1
H4A H 0.864516 0.526977 0.461267 0.119 Uiso 0.5 1 calc R U P A 1
H4B H 0.877265 0.515841 0.554724 0.119 Uiso 0.5 1 calc R U P A 1
H4C H 0.947586 0.611267 0.511582 0.119 Uiso 0.5 1 calc R U P A 1
C7 C 0.882(7) 0.572(7) 0.542(3) 0.079(13) Uani 0.5 1 d . . P A 2
H7A H 0.870967 0.542219 0.594479 0.119 Uiso 0.5 1 calc R U P A 2
H7B H 0.951866 0.612202 0.543000 0.119 Uiso 0.5 1 calc R U P A 2
H7C H 0.880039 0.505132 0.505005 0.119 Uiso 0.5 1 calc R U P A 2
C5 C 0.7967(7) 0.7382(9) 0.4439(7) 0.087(3) Uani 1 1 d . . . . .
H5A H 0.799545 0.686117 0.398034 0.131 Uiso 1 1 calc R U . . .
H5B H 0.860363 0.789494 0.449017 0.131 Uiso 1 1 calc R U . . .
H5C H 0.732339 0.788407 0.437551 0.131 Uiso 1 1 calc R U . . .
C6 C 0.8064(7) 0.7508(9) 0.5851(7) 0.088(3) Uani 1 1 d . . . . .
H6A H 0.751157 0.812961 0.578427 0.132 Uiso 1 1 calc R U . . .
H6B H 0.877359 0.788156 0.586601 0.132 Uiso 1 1 calc R U . . .
H6C H 0.799266 0.707571 0.634215 0.132 Uiso 1 1 calc R U . . .
O11 O 0.4534(3) 0.5995(4) 0.6079(2) 0.0427(9) Uani 1 1 d . . . . .
O12 O 0.5245(3) 0.4148(4) 0.6160(2) 0.0443(9) Uani 1 1 d . . . . .
C12 C 0.4837(4) 0.5070(5) 0.6455(3) 0.0397(12) Uani 1 1 d . . . . .
C13 C 0.4706(8) 0.5036(7) 0.7321(4) 0.069(2) Uani 1 1 d D . . . .
C14 C 0.4320(11) 0.6184(9) 0.7649(5) 0.094(3) Uani 1 1 d . . . . .
H14A H 0.486322 0.680838 0.760929 0.142 Uiso 1 1 calc R U . . .
H14B H 0.418866 0.606713 0.819981 0.142 Uiso 1 1 calc R U . . .
H14C H 0.365328 0.642997 0.735213 0.142 Uiso 1 1 calc R U . . .
C15 C 0.4340(15) 0.3826(16) 0.7560(9) 0.082(4) Uani 0.6 1 d . U P B 1
H15A H 0.365735 0.363235 0.726571 0.123 Uiso 0.6 1 calc R U P B 1
H15B H 0.424447 0.382710 0.812188 0.123 Uiso 0.6 1 calc R U P B 1
H15C H 0.487675 0.322441 0.744823 0.123 Uiso 0.6 1 calc R U P B 1
C16 C 0.5989(14) 0.5008(15) 0.7676(8) 0.081(4) Uani 0.6 1 d D . P B 1
H16A H 0.634944 0.432289 0.745302 0.121 Uiso 0.6 1 calc R U P B 1
H16B H 0.602949 0.493106 0.824734 0.121 Uiso 0.6 1 calc R U P B 1
H16C H 0.634128 0.575327 0.753464 0.121 Uiso 0.6 1 calc R U P B 1
C17 C 0.3498(18) 0.442(2) 0.7312(13) 0.082(4) Uani 0.4 1 d D . P B 2
H17A H 0.298447 0.491033 0.698520 0.123 Uiso 0.4 1 calc R U P B 2
H17B H 0.327780 0.439025 0.784713 0.123 Uiso 0.4 1 calc R U P B 2
H17C H 0.351700 0.360998 0.709682 0.123 Uiso 0.4 1 calc R U P B 2
C18 C 0.538(2) 0.431(2) 0.7815(13) 0.081(4) Uani 0.4 1 d D . P B 2
H18A H 0.545381 0.352368 0.757335 0.121 Uiso 0.4 1 calc R U P B 2
H18B H 0.507660 0.422010 0.832002 0.121 Uiso 0.4 1 calc R U P B 2
H18C H 0.608838 0.469166 0.789679 0.121 Uiso 0.4 1 calc R U P B 2
O21 O 0.3919(3) 0.7865(3) 0.4823(2) 0.0361(8) Uani 1 1 d . . . . .
O22 O 0.3472(3) 0.9710(3) 0.5095(3) 0.0468(10) Uani 1 1 d . . . . .
C22 C 0.3235(4) 0.8603(4) 0.4984(3) 0.0338(11) Uani 1 1 d . . . . .
C23 C 0.2074(4) 0.8208(4) 0.5044(3) 0.0364(12) Uani 1 1 d . . . . .
C24 C 0.2051(5) 0.7396(5) 0.5763(4) 0.0419(13) Uani 1 1 d . . . . .
H24A H 0.247667 0.667397 0.568782 0.063 Uiso 1 1 calc R U . . .
H24B H 0.130958 0.716629 0.583209 0.063 Uiso 1 1 calc R U . . .
H24C H 0.235059 0.782807 0.622852 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1700(5) 0.7519(6) 0.4292(4) 0.0457(14) Uani 1 1 d . . . . .
H25A H 0.172879 0.805018 0.383839 0.068 Uiso 1 1 calc R U . . .
H25B H 0.096321 0.724070 0.432505 0.068 Uiso 1 1 calc R U . . .
H25C H 0.216949 0.682700 0.423413 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1344(4) 0.9297(5) 0.5135(4) 0.0460(14) Uani 1 1 d . . . . .
H26A H 0.156396 0.971316 0.562633 0.069 Uiso 1 1 calc R U . . .
H26B H 0.060057 0.902667 0.514401 0.069 Uiso 1 1 calc R U . . .
H26C H 0.140010 0.984670 0.469386 0.069 Uiso 1 1 calc R U . . .
N31 N 0.5427(5) 0.9108(6) 0.6006(4) 0.0581(15) Uani 1 1 d . . . . .
H31A H 0.482849 0.874635 0.616014 0.070 Uiso 0.5 1 calc R U P C 1
H31B H 0.588477 0.851248 0.588883 0.070 Uiso 0.5 1 calc R U P C 1
H31C H 0.482849 0.874635 0.616014 0.070 Uiso 0.5 1 calc R U P D 2
H31D H 0.588477 0.851248 0.588883 0.070 Uiso 0.5 1 calc R U P D 2
C32 C 0.5925(12) 0.9751(12) 0.6681(7) 0.110(4) Uani 1 1 d D U . . .
H32A H 0.661310 1.008686 0.651807 0.133 Uiso 0.5 1 calc R U P E 1
H32B H 0.660643 1.010833 0.652123 0.133 Uiso 0.5 1 calc R U P F 2
C33 C 0.527(7) 1.080(5) 0.692(9) 0.113(10) Uani 0.5 1 d D U P G 1
H33A H 0.512753 1.133913 0.645943 0.135 Uiso 0.5 1 calc R U P G 1
H33B H 0.568894 1.126066 0.733124 0.135 Uiso 0.5 1 calc R U P G 1
C37 C 0.520(7) 1.075(6) 0.684(9) 0.113(10) Uani 0.5 1 d D . P G 2
H37A H 0.499441 1.116089 0.633561 0.135 Uiso 0.5 1 calc R U P G 2
H37B H 0.561171 1.133716 0.718024 0.135 Uiso 0.5 1 calc R U P G 2
C34 C 0.4177(11) 1.0417(16) 0.7225(11) 0.150(7) Uani 1 1 d D . . . .
H34A H 0.393609 0.966299 0.697383 0.224 Uiso 0.5 1 calc R U P G 1
H34B H 0.364125 1.104300 0.709917 0.224 Uiso 0.5 1 calc R U P G 1
H34C H 0.427103 1.030409 0.779362 0.224 Uiso 0.5 1 calc R U P G 1
H34D H 0.389634 0.965552 0.700770 0.224 Uiso 0.5 1 calc R U P G 2
H34E H 0.364023 1.104859 0.712071 0.224 Uiso 0.5 1 calc R U P G 2
H34F H 0.434184 1.033364 0.779139 0.224 Uiso 0.5 1 calc R U P G 2
C35 C 0.6220(16) 0.8883(14) 0.7344(8) 0.143(6) Uani 1 1 d D . . . .
H35A H 0.556834 0.851238 0.751274 0.214 Uiso 1 1 calc R U . . .
H35B H 0.658976 0.931691 0.778459 0.214 Uiso 1 1 calc R U . . .
H35C H 0.669238 0.825900 0.716343 0.214 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 O12 1.940(4) 3_666 ?
Cu1 O11 1.952(4) . ?
Cu1 O2 1.974(3) 3_666 ?
Cu1 O1 1.978(4) . ?
Cu1 O21 2.160(3) . ?
Cu1 Cu1 2.6277(13) 3_666 ?
Cu2 O22 1.962(4) . ?
Cu2 O22 1.962(4) 3_676 ?
Cu2 N31 2.023(6) . ?
Cu2 N31 2.023(6) 3_676 ?
O1 C2 1.257(6) . ?
O2 C2 1.254(6) . ?
C2 C3 1.542(7) . ?
C3 C4 1.48(8) . ?
C3 C5 1.502(12) . ?
C3 C6 1.536(12) . ?
C3 C7 1.54(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O11 C12 1.257(7) . ?
O12 C12 1.271(7) . ?
C12 C13 1.506(9) . ?
C13 C18 1.40(2) . ?
C13 C15 1.493(17) . ?
C13 C14 1.494(11) . ?
C13 C17 1.66(2) . ?
C13 C16 1.672(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O21 C22 1.235(6) . ?
O22 C22 1.279(6) . ?
C22 C23 1.532(7) . ?
C23 C24 1.530(8) . ?
C23 C26 1.536(7) . ?
C23 C25 1.538(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N31 C32 1.456(13) . ?
N31 H31A 0.9100 . ?
N31 H31B 0.9100 . ?
N31 H31C 0.9100 . ?
N31 H31D 0.9100 . ?
C32 C37 1.47(6) . ?
C32 C33 1.50(5) . ?
C32 C35 1.514(15) . ?
C32 H32A 1.0000 . ?
C32 H32B 1.0000 . ?
C33 C34 1.57(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C37 C34 1.54(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
O12 Cu1 O11 168.46(16) 3_666 . ?
O12 Cu1 O2 90.93(19) 3_666 3_666 ?
O11 Cu1 O2 89.03(18) . 3_666 ?
O12 Cu1 O1 89.3(2) 3_666 . ?
O11 Cu1 O1 88.40(19) . . ?
O2 Cu1 O1 168.12(15) 3_666 . ?
O12 Cu1 O21 95.69(16) 3_666 . ?
O11 Cu1 O21 95.61(16) . . ?
O2 Cu1 O21 101.92(14) 3_666 . ?
O1 Cu1 O21 89.88(14) . . ?
O12 Cu1 Cu1 82.74(12) 3_666 3_666 ?
O11 Cu1 Cu1 85.86(12) . 3_666 ?
O2 Cu1 Cu1 81.07(10) 3_666 3_666 ?
O1 Cu1 Cu1 87.18(11) . 3_666 ?
O21 Cu1 Cu1 176.67(10) . 3_666 ?
O22 Cu2 O22 180.0 . 3_676 ?
O22 Cu2 N31 92.3(2) . . ?
O22 Cu2 N31 87.7(2) 3_676 . ?
O22 Cu2 N31 87.7(2) . 3_676 ?
O22 Cu2 N31 92.3(2) 3_676 3_676 ?
N31 Cu2 N31 180.0 . 3_676 ?
C2 O1 Cu1 119.6(3) . . ?
C2 O2 Cu1 127.2(3) . 3_666 ?
O2 C2 O1 124.7(5) . . ?
O2 C2 C3 118.6(4) . . ?
O1 C2 C3 116.8(4) . . ?
C4 C3 C5 105(3) . . ?
C4 C3 C6 117(3) . . ?
C5 C3 C6 105.3(8) . . ?
C5 C3 C7 122(3) . . ?
C6 C3 C7 100(2) . . ?
C4 C3 C2 111(3) . . ?
C5 C3 C2 107.8(6) . . ?
C6 C3 C2 109.3(6) . . ?
C7 C3 C2 111(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 O11 Cu1 121.1(4) . . ?
C12 O12 Cu1 125.1(4) . 3_666 ?
O11 C12 O12 125.0(5) . . ?
O11 C12 C13 118.2(5) . . ?
O12 C12 C13 116.8(5) . . ?
C18 C13 C14 117.6(12) . . ?
C15 C13 C14 123.7(10) . . ?
C18 C13 C12 119.9(12) . . ?
C15 C13 C12 110.7(8) . . ?
C14 C13 C12 114.5(6) . . ?
C18 C13 C17 106.0(16) . . ?
C14 C13 C17 91.8(12) . . ?
C12 C13 C17 100.0(9) . . ?
C15 C13 C16 101.0(11) . . ?
C14 C13 C16 102.2(9) . . ?
C12 C13 C16 100.3(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 O21 Cu1 148.8(3) . . ?
C22 O22 Cu2 111.2(3) . . ?
O21 C22 O22 121.3(5) . . ?
O21 C22 C23 120.2(4) . . ?
O22 C22 C23 118.5(4) . . ?
C24 C23 C22 107.7(4) . . ?
C24 C23 C26 109.5(5) . . ?
C22 C23 C26 110.9(4) . . ?
C24 C23 C25 110.7(5) . . ?
C22 C23 C25 108.3(5) . . ?
C26 C23 C25 109.7(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 N31 Cu2 120.0(6) . . ?
C32 N31 H31A 107.3 . . ?
Cu2 N31 H31A 107.3 . . ?
C32 N31 H31B 107.3 . . ?
Cu2 N31 H31B 107.3 . . ?
H31A N31 H31B 106.9 . . ?
C32 N31 H31C 107.3 . . ?
Cu2 N31 H31C 107.3 . . ?
C32 N31 H31D 107.3 . . ?
Cu2 N31 H31D 107.3 . . ?
H31C N31 H31D 106.9 . . ?
N31 C32 C37 107(7) . . ?
N31 C32 C33 113(6) . . ?
N31 C32 C35 110.0(11) . . ?
C37 C32 C35 117(6) . . ?
C33 C32 C35 114(6) . . ?
N31 C32 H32A 106.6 . . ?
C33 C32 H32A 106.6 . . ?
C35 C32 H32A 106.6 . . ?
N31 C32 H32B 107.4 . . ?
C37 C32 H32B 107.4 . . ?
C35 C32 H32B 107.4 . . ?
C32 C33 C34 113(4) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C32 C37 C34 116(4) . . ?
C32 C37 H37A 108.2 . . ?
C34 C37 H37A 108.2 . . ?
C32 C37 H37B 108.2 . . ?
C34 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C34 H34D 109.5 . . ?
C37 C34 H34E 109.5 . . ?
H34D C34 H34E 109.5 . . ?
C37 C34 H34F 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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 O2 C2 O1 4.7(9) 3_666 . . . ?
Cu1 O2 C2 C3 -174.9(4) 3_666 . . . ?
Cu1 O1 C2 O2 -6.8(9) . . . . ?
Cu1 O1 C2 C3 172.9(5) . . . . ?
O2 C2 C3 C4 7(2) . . . . ?
O1 C2 C3 C4 -173(2) . . . . ?
O2 C2 C3 C5 122.0(7) . . . . ?
O1 C2 C3 C5 -57.7(9) . . . . ?
O2 C2 C3 C6 -124.0(7) . . . . ?
O1 C2 C3 C6 56.3(9) . . . . ?
O2 C2 C3 C7 -15(3) . . . . ?
O1 C2 C3 C7 165(3) . . . . ?
Cu1 O11 C12 O12 4.9(8) . . . . ?
Cu1 O11 C12 C13 -174.7(5) . . . . ?
Cu1 O12 C12 O11 -2.5(9) 3_666 . . . ?
Cu1 O12 C12 C13 177.1(5) 3_666 . . . ?
O11 C12 C13 C18 -154.0(15) . . . . ?
O12 C12 C13 C18 26.4(17) . . . . ?
O11 C12 C13 C15 139.6(10) . . . . ?
O12 C12 C13 C15 -40.1(12) . . . . ?
O11 C12 C13 C14 -5.8(11) . . . . ?
O12 C12 C13 C14 174.6(8) . . . . ?
O11 C12 C13 C17 90.9(12) . . . . ?
O12 C12 C13 C17 -88.8(12) . . . . ?
O11 C12 C13 C16 -114.4(8) . . . . ?
O12 C12 C13 C16 66.0(9) . . . . ?
Cu1 O21 C22 O22 143.5(6) . . . . ?
Cu1 O21 C22 C23 -37.4(10) . . . . ?
Cu2 O22 C22 O21 -1.4(7) . . . . ?
Cu2 O22 C22 C23 179.5(4) . . . . ?
O21 C22 C23 C24 68.1(6) . . . . ?
O22 C22 C23 C24 -112.8(6) . . . . ?
O21 C22 C23 C26 -172.1(5) . . . . ?
O22 C22 C23 C26 7.0(8) . . . . ?
O21 C22 C23 C25 -51.7(7) . . . . ?
O22 C22 C23 C25 127.4(5) . . . . ?
Cu2 N31 C32 C37 54(3) . . . . ?
Cu2 N31 C32 C33 55(4) . . . . ?
Cu2 N31 C32 C35 -177.2(10) . . . . ?
N31 C32 C33 C34 66(11) . . . . ?
C35 C32 C33 C34 -60(11) . . . . ?
N31 C32 C37 C34 75(11) . . . . ?
C35 C32 C37 C34 -49(13) . . . . ?

_refine_diff_density_max         1.036
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.106

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration .

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_new-wl5-3D-R1-25shape
_database_code_depnum_ccdc_archive 'CCDC 2261785'
loop_
_audit_author_name
_audit_author_address
'Tadeusz Muziol'
;Nicolaus Copernicus University in Torun, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'(Cu 2+)3, (C5 H9 O2 1-)4, (O H 1-)2, (C3 H9 N)2'
_chemical_formula_sum            'C26 H56 Cu3 N2 O10'
_chemical_melting_point          ?

_exptl_crystal_description       'tiny needle'
_exptl_crystal_colour            'light blue'
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         747.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   6.2514(12)
_cell_length_b                   12.462(4)
_cell_length_c                   12.7926(14)
_cell_angle_alpha                109.72(2)
_cell_angle_beta                 99.887(15)
_cell_angle_gamma                103.83(2)
_cell_volume                     875.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1557
_cell_measurement_theta_min      3.8270
_cell_measurement_theta_max      77.1170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             393
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.532
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6231
_diffrn_reflns_av_unetI/netI     0.1432
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.819
_diffrn_reflns_theta_max         68.199
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measured_fraction_theta_full 0.887
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_Laue_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.887
_reflns_number_total             2831
_reflns_number_gt                1473
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_structure_solution    'Olex2 1.3 (Dolomanov, 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov, 2009)'
_computing_publication_material  ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2831
_refine_ls_number_parameters     199
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.1094
_refine_ls_wR_factor_ref         0.3288
_refine_ls_wR_factor_gt          0.2815
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.008
_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 0.500000 0.500000 0.500000 0.0448(7) Uani 1 2 d S . P . .
Cu2 Cu 0.8779(3) 0.42765(15) 0.37045(13) 0.0489(7) Uani 1 1 d . . . . .
O1 O 0.6895(12) 0.2593(8) 0.3114(8) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.3890(14) 0.3249(9) 0.2991(8) 0.067(3) Uani 1 1 d . . . . .
C2 C 0.475(2) 0.2393(11) 0.2837(10) 0.054(3) Uani 1 1 d . . . . .
C3 C 0.323(2) 0.1087(12) 0.2232(14) 0.069(3) Uani 1 1 d D U . . .
C4 C 0.076(2) 0.0952(14) 0.2312(14) 0.074(5) Uani 1 1 d . . . . .
H4A H 0.078(2) 0.137(4) 0.298(7) 0.111 Uiso 1 1 calc R U . . .
H4B H 0.007(8) 0.024(7) 0.215(2) 0.111 Uiso 1 1 calc R U . . .
H4C H 0.010(7) 0.118(3) 0.185(5) 0.111 Uiso 1 1 calc R U . . .
C5 C 0.423(3) 0.0281(18) 0.266(2) 0.068(4) Uani 0.75 1 d . U P A 1
H5A H 0.536198 0.007255 0.225585 0.102 Uiso 0.75 1 calc R U P A 1
H5B H 0.300415 -0.045534 0.251226 0.102 Uiso 0.75 1 calc R U P A 1
H5C H 0.497171 0.069865 0.349236 0.102 Uiso 0.75 1 calc R U P A 1
C6 C 0.319(5) 0.0780(17) 0.097(2) 0.077(5) Uani 0.75 1 d . U P A 1
H6A H 0.294458 0.143333 0.074980 0.116 Uiso 0.75 1 calc R U P A 1
H6B H 0.193661 0.003129 0.048015 0.116 Uiso 0.75 1 calc R U P A 1
H6C H 0.464954 0.067699 0.085797 0.116 Uiso 0.75 1 calc R U P A 1
C7 C 0.380(9) 0.044(6) 0.306(5) 0.068(4) Uani 0.25 1 d D U P A 2
H7A H 0.469057 -0.007623 0.275461 0.102 Uiso 0.25 1 calc R U P A 2
H7B H 0.237008 -0.004319 0.311338 0.102 Uiso 0.25 1 calc R U P A 2
H7C H 0.469291 0.105078 0.383067 0.102 Uiso 0.25 1 calc R U P A 2
C8 C 0.319(15) 0.029(5) 0.107(4) 0.077(5) Uani 0.25 1 d D U P A 2
H8A H 0.298944 0.069230 0.053921 0.116 Uiso 0.25 1 calc R U P A 2
H8B H 0.192072 -0.045991 0.080021 0.116 Uiso 0.25 1 calc R U P A 2
H8C H 0.464258 0.011588 0.110717 0.116 Uiso 0.25 1 calc R U P A 2
O11 O 0.4207(13) 0.3782(8) 0.5657(7) 0.056(2) Uani 1 1 d . . . . .
O12 O 0.1345(12) 0.4116(8) 0.6424(8) 0.059(2) Uani 1 1 d . . . . .
C12 C 0.2765(18) 0.3558(12) 0.6207(11) 0.055(3) Uani 1 1 d . . . . .
C13 C 0.279(2) 0.2561(13) 0.6605(12) 0.061(3) Uani 1 1 d D . . . .
C14 C 0.061(5) 0.194(3) 0.682(3) 0.094(11) Uani 0.6 1 d D U P B 1
H14A H 0.005003 0.254546 0.730428 0.142 Uiso 0.6 1 calc R U P B 1
H14B H 0.093208 0.142206 0.721816 0.142 Uiso 0.6 1 calc R U P B 1
H14C H -0.055797 0.144855 0.608248 0.142 Uiso 0.6 1 calc R U P B 1
C17 C 0.148(7) 0.261(4) 0.753(4) 0.094(11) Uani 0.4 1 d D . P B 2
H17A H -0.009261 0.257054 0.721090 0.142 Uiso 0.4 1 calc R U P B 2
H17B H 0.224952 0.336601 0.820618 0.142 Uiso 0.4 1 calc R U P B 2
H17C H 0.145862 0.192952 0.774767 0.142 Uiso 0.4 1 calc R U P B 2
C15 C 0.505(3) 0.296(2) 0.750(2) 0.128(8) Uani 1 1 d D . . . .
H15A H 0.481674 0.323111 0.827228 0.192 Uiso 1 1 calc R U . . .
H15B H 0.613450 0.362490 0.742633 0.192 Uiso 1 1 calc R U . . .
H15C H 0.565402 0.228600 0.737758 0.192 Uiso 1 1 calc R U . . .
C16 C 0.307(4) 0.143(2) 0.567(2) 0.123(7) Uani 1 1 d . . . . .
H16A H 0.167443 0.102801 0.502210 0.185 Uiso 1 1 calc R U . . .
H16B H 0.333265 0.086559 0.601879 0.185 Uiso 1 1 calc R U . . .
H16C H 0.438000 0.169082 0.538651 0.185 Uiso 1 1 calc R U . . .
N21 N 1.0134(15) 0.4045(10) 0.2378(8) 0.051(2) Uani 1 1 d . . . . .
H21A H 1.074199 0.469258 0.240760 0.077 Uiso 1 1 calc R U . . .
H21B H 1.111203 0.376346 0.249021 0.077 Uiso 1 1 calc R U . . .
C22 C 0.870(2) 0.3309(14) 0.1167(11) 0.064(4) Uani 1 1 d . . . . .
H22 H 0.798469 0.247243 0.110285 0.076 Uiso 1 1 calc R U . . .
C23 C 0.678(2) 0.3821(16) 0.0900(13) 0.075(4) Uani 1 1 d . . . . .
H23A H 0.576(9) 0.3802(16) 0.148(5) 0.113 Uiso 1 1 calc R U . . .
H23B H 0.575(9) 0.330(5) 0.005(7) 0.113 Uiso 1 1 calc R U . . .
H23C H 0.749(6) 0.472(8) 0.0994(15) 0.113 Uiso 1 1 calc R U . . .
C24 C 1.008(2) 0.3246(17) 0.0328(12) 0.087(6) Uani 1 1 d . . . . .
H24A H 1.074(8) 0.393(8) 0.0390(13) 0.130 Uiso 1 1 calc R U . . .
H24B H 0.923(10) 0.285(5) -0.034(8) 0.130 Uiso 1 1 calc R U . . .
H24C H 1.105(12) 0.292(4) 0.0461(19) 0.130 Uiso 1 1 calc R U . . .
O31 O 0.7915(10) 0.4675(7) 0.5137(6) 0.0423(18) Uani 1 1 d . . . . .
H31 H 0.758051 0.390494 0.525571 0.063 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 O31 1.951(6) 2_666 ?
Cu1 O31 1.951(6) . ?
Cu1 O11 1.975(8) 2_666 ?
Cu1 O11 1.975(7) . ?
Cu2 O31 1.936(7) . ?
Cu2 O1 1.950(9) . ?
Cu2 N21 1.990(8) . ?
Cu2 O12 2.083(9) 2_666 ?
Cu2 O31 2.127(7) 2_766 ?
O1 C2 1.268(15) . ?
O2 C2 1.277(15) . ?
C2 C3 1.519(17) . ?
C3 C6 1.53(3) . ?
C3 C5 1.50(2) . ?
C3 C4 1.536(16) . ?
C3 C8 1.47(4) . ?
C3 C7 1.57(4) . ?
C4 H4A 0.83(8) . ?
C4 H4B 0.83(8) . ?
C4 H4C 0.83(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O11 C12 1.271(12) . ?
O12 C12 1.265(14) . ?
C12 C13 1.495(17) . ?
C13 C14 1.52(2) . ?
C13 C15 1.51(2) . ?
C13 C17 1.54(3) . ?
C13 C16 1.58(3) . ?
C14 H14A 0.9801 . ?
C14 H14B 0.9801 . ?
C14 H14C 0.9801 . ?
C17 H17A 0.9801 . ?
C17 H17B 0.9801 . ?
C17 H17C 0.9801 . ?
C15 H15A 0.9801 . ?
C15 H15B 0.9801 . ?
C15 H15C 0.9801 . ?
C16 H16A 0.9801 . ?
C16 H16B 0.9801 . ?
C16 H16C 0.9801 . ?
N21 C22 1.488(17) . ?
N21 H21A 0.7900 . ?
N21 H21B 0.7900 . ?
C22 C24 1.482(16) . ?
C22 C23 1.53(2) . ?
C22 H22 1.0000 . ?
C23 H23A 1.05(9) . ?
C23 H23B 1.05(9) . ?
C23 H23C 1.05(9) . ?
C24 H24A 0.83(10) . ?
C24 H24B 0.83(10) . ?
C24 H24C 0.83(10) . ?
O31 H31 1.0000 . ?

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
O31 Cu1 O31 180.0(5) 2_666 . ?
O31 Cu1 O11 83.6(3) 2_666 2_666 ?
O31 Cu1 O11 96.4(3) . 2_666 ?
O31 Cu1 O11 96.4(3) 2_666 . ?
O31 Cu1 O11 83.6(3) . . ?
O11 Cu1 O11 180.0 2_666 . ?
O31 Cu2 O1 93.0(3) . . ?
O31 Cu2 N21 171.3(4) . . ?
O1 Cu2 N21 94.1(4) . . ?
O31 Cu2 O12 92.8(3) . 2_666 ?
O1 Cu2 O12 140.0(3) . 2_666 ?
N21 Cu2 O12 85.1(4) . 2_666 ?
O31 Cu2 O31 81.6(3) . 2_766 ?
O1 Cu2 O31 135.1(3) . 2_766 ?
N21 Cu2 O31 89.8(3) . 2_766 ?
O12 Cu2 O31 84.8(3) 2_666 2_766 ?
C2 O1 Cu2 115.6(8) . . ?
O2 C2 O1 121.7(12) . . ?
O2 C2 C3 121.0(11) . . ?
O1 C2 C3 117.2(12) . . ?
C2 C3 C6 103.6(12) . . ?
C2 C3 C5 111.7(13) . . ?
C6 C3 C5 109.6(15) . . ?
C2 C3 C4 111.2(11) . . ?
C6 C3 C4 107.6(15) . . ?
C5 C3 C4 112.6(12) . . ?
C2 C3 C8 123(3) . . ?
C4 C3 C8 110(4) . . ?
C2 C3 C7 107(3) . . ?
C4 C3 C7 95(2) . . ?
C8 C3 C7 107(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 O11 Cu1 133.7(8) . . ?
C12 O12 Cu2 129.8(7) . 2_666 ?
O11 C12 O12 124.1(11) . . ?
O11 C12 C13 116.5(10) . . ?
O12 C12 C13 119.4(10) . . ?
C14 C13 C12 117.6(16) . . ?
C14 C13 C15 119(2) . . ?
C12 C13 C15 107.2(13) . . ?
C12 C13 C17 111(2) . . ?
C15 C13 C17 91(2) . . ?
C14 C13 C16 99.0(16) . . ?
C12 C13 C16 113.2(12) . . ?
C15 C13 C16 98.8(16) . . ?
C17 C13 C16 129(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 N21 Cu2 121.5(7) . . ?
C22 N21 H21A 107.0 . . ?
Cu2 N21 H21A 107.0 . . ?
C22 N21 H21B 107.0 . . ?
Cu2 N21 H21B 107.0 . . ?
H21A N21 H21B 106.7 . . ?
N21 C22 C24 112.0(10) . . ?
N21 C22 C23 109.2(11) . . ?
C24 C22 C23 111.3(12) . . ?
N21 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Cu2 O31 Cu1 112.9(4) . . ?
Cu2 O31 Cu2 98.4(3) . 2_766 ?
Cu1 O31 Cu2 131.1(4) . 2_766 ?
Cu2 O31 H31 103.9 . . ?
Cu1 O31 H31 103.9 . . ?
Cu2 O31 H31 103.9 2_766 . ?

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
Cu2 O1 C2 O2 -3.3(15) . . . . ?
Cu2 O1 C2 C3 172.4(9) . . . . ?
O2 C2 C3 C6 92.1(16) . . . . ?
O1 C2 C3 C6 -83.7(16) . . . . ?
O2 C2 C3 C5 -150.0(13) . . . . ?
O1 C2 C3 C5 34.2(17) . . . . ?
O2 C2 C3 C4 -23.3(18) . . . . ?
O1 C2 C3 C4 160.9(12) . . . . ?
O2 C2 C3 C8 110(4) . . . . ?
O1 C2 C3 C8 -66(4) . . . . ?
O2 C2 C3 C7 -126(2) . . . . ?
O1 C2 C3 C7 58(2) . . . . ?
Cu1 O11 C12 O12 3(2) . . . . ?
Cu1 O11 C12 C13 -177.3(9) . . . . ?
Cu2 O12 C12 O11 -13.4(19) 2_666 . . . ?
Cu2 O12 C12 C13 166.9(9) 2_666 . . . ?
O11 C12 C13 C14 -156.3(19) . . . . ?
O12 C12 C13 C14 23(2) . . . . ?
O11 C12 C13 C15 66.1(18) . . . . ?
O12 C12 C13 C15 -114.1(16) . . . . ?
O11 C12 C13 C17 164(2) . . . . ?
O12 C12 C13 C17 -16(3) . . . . ?
O11 C12 C13 C16 -41.8(18) . . . . ?
O12 C12 C13 C16 138.0(14) . . . . ?
Cu2 N21 C22 C24 -179.0(10) . . . . ?
Cu2 N21 C22 C23 57.3(14) . . . . ?

_refine_diff_density_max         1.919
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.176

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration .
# start Validation Reply Form
_vrf_PLAT029_new-wl5-3D-R1-25shape 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.887 Why?
RESPONSE: The crystal is unstable and diffraction vanishes during 
          the experiment. Hence, a siginificant number of frames 
          was not included into the refinement process. 
;
_vrf_PLAT341_new-wl5-3D-R1-25shape 
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02271 Ang.
RESPONSE: Problems with the data set quality and a disorder observed 
          in pivalate anions result in slightly lowered refinement 
          results, e.g. precision of C-C bonds. 
;
_vrf_PLAT911_new-wl5-3D-R1-25shape 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 357 Report
RESPONSE: The crystal is unstable and diffraction vanishes during 
          the experiment. Hence, a siginificant number of frames 
          was not included into the refinement process. 
;
# end Validation Reply Form
#END

_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,unstable during diffraction experiments'
####################################################################### 
# 
# 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_wl4-3Dshape
_database_code_depnum_ccdc_archive 'CCDC 2261768'
loop_
_audit_author_name
_audit_author_address
'Tadeusz Muziol'
;Nicolaus Copernicus University in Torun, Faculty of Chemistry
Poland
;
_audit_update_record             
;
2023-05-09 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'(Cu 2+)20, (O H 1-)25, (C5 H9 O2 1-)14, (N O3 1-), (C2 H7 N)6, (H2 O)16'
_chemical_formula_sum            'C82 H225 Cu20 N7 O72'
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         3732.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.1618(5)
_cell_length_b                   25.4106(6)
_cell_length_c                   28.8931(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14802.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33831
_cell_measurement_theta_min      2.9420
_cell_measurement_theta_max      76.7230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_F_000             7688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.784
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            59548
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.189
_diffrn_reflns_theta_max         74.501
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14603
_reflns_number_gt                12810
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_structure_solution    'Olex2 1.3 (Dolomanov, 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov, 2009)'
_computing_publication_material  ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²+24.8831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14603
_refine_ls_number_parameters     898
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      4.666
_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 0.56097(2) 0.52274(2) 0.33449(2) 0.02616(12) Uani 1 1 d . . . . .
Cu2 Cu 0.43813(2) 0.52705(2) 0.39250(2) 0.02136(11) Uani 1 1 d . . . . .
Cu3 Cu 0.29505(2) 0.56049(2) 0.41161(2) 0.02692(12) Uani 1 1 d . . . . .
Cu4 Cu 0.34043(2) 0.46925(2) 0.47112(2) 0.02431(11) Uani 1 1 d . . . . .
Cu5 Cu 0.31132(3) 0.36409(2) 0.52279(2) 0.03331(13) Uani 1 1 d . . . . .
Cu6 Cu 0.44988(2) 0.37295(2) 0.48843(2) 0.02463(11) Uani 1 1 d . . . . .
Cu7 Cu 0.57479(3) 0.32792(2) 0.44814(2) 0.02932(12) Uani 1 1 d . . . . .
Cu8 Cu 0.54800(2) 0.43074(2) 0.40432(2) 0.02146(11) Uani 1 1 d . . . . .
Cu9 Cu 0.59523(2) 0.55579(2) 0.42763(2) 0.02492(11) Uani 1 1 d . . . . .
Cu10 Cu 0.39701(2) 0.58954(2) 0.48247(2) 0.02264(11) Uani 1 1 d . . . . .
O1 O 0.52781(15) 0.56794(11) 0.28633(9) 0.0406(6) Uani 1 1 d . . . . .
O2 O 0.42236(14) 0.56014(10) 0.30883(9) 0.0356(6) Uani 1 1 d . . . . .
C2 C 0.4658(2) 0.57793(14) 0.28251(12) 0.0351(8) Uani 1 1 d . . . . .
C3 C 0.4473(2) 0.61250(17) 0.24094(14) 0.0460(10) Uani 1 1 d . . . . .
C4 C 0.3757(3) 0.6310(2) 0.24513(18) 0.0605(13) Uani 1 1 d . . . . .
H4A H 0.370794 0.652392 0.273163 0.091 Uiso 1 1 calc R U . . .
H4B H 0.346254 0.600444 0.246947 0.091 Uiso 1 1 calc R U . . .
H4C H 0.364083 0.652222 0.217974 0.091 Uiso 1 1 calc R U . . .
C5 C 0.4562(3) 0.5785(2) 0.19745(15) 0.0656(15) Uani 1 1 d . . . . .
H5A H 0.429625 0.546386 0.200396 0.098 Uiso 1 1 calc R U . . .
H5B H 0.503083 0.569109 0.193997 0.098 Uiso 1 1 calc R U . . .
H5C H 0.441590 0.598318 0.170193 0.098 Uiso 1 1 calc R U . . .
C6 C 0.4939(3) 0.65995(19) 0.23901(18) 0.0597(13) Uani 1 1 d . . . . .
H6A H 0.539652 0.647744 0.234919 0.090 Uiso 1 1 calc R U . . .
H6B H 0.490475 0.679906 0.267937 0.090 Uiso 1 1 calc R U . . .
H6C H 0.481498 0.682580 0.212954 0.090 Uiso 1 1 calc R U . . .
O11 O 0.20598(12) 0.53220(10) 0.41352(9) 0.0341(5) Uani 1 1 d . . . . .
O12 O 0.22321(12) 0.46019(10) 0.45599(9) 0.0333(5) Uani 1 1 d . . . . .
C12 C 0.18863(17) 0.48795(14) 0.43001(12) 0.0297(7) Uani 1 1 d . . . . .
C13 C 0.12062(19) 0.46755(16) 0.41403(15) 0.0395(9) Uani 1 1 d . . . . .
C14 C 0.1364(3) 0.4233(2) 0.37883(17) 0.0571(12) Uani 1 1 d . . . . .
H14A H 0.164708 0.437271 0.354161 0.086 Uiso 1 1 calc R U . . .
H14B H 0.094986 0.410037 0.365434 0.086 Uiso 1 1 calc R U . . .
H14C H 0.159512 0.394494 0.394650 0.086 Uiso 1 1 calc R U . . .
C15 C 0.0828(2) 0.4442(2) 0.45446(19) 0.0607(13) Uani 1 1 d . . . . .
H15A H 0.109010 0.415973 0.468509 0.091 Uiso 1 1 calc R U . . .
H15B H 0.040436 0.429950 0.443470 0.091 Uiso 1 1 calc R U . . .
H15C H 0.074331 0.471682 0.477549 0.091 Uiso 1 1 calc R U . . .
C16 C 0.0805(2) 0.5101(2) 0.3895(2) 0.0574(13) Uani 1 1 d . . . . .
H16A H 0.071008 0.538787 0.411117 0.086 Uiso 1 1 calc R U . . .
H16B H 0.038661 0.495029 0.378294 0.086 Uiso 1 1 calc R U . . .
H16C H 0.105917 0.523717 0.363172 0.086 Uiso 1 1 calc R U . . .
O21 O 0.54326(13) 0.25654(10) 0.45031(10) 0.0364(6) Uani 1 1 d . . . . .
O22 O 0.44102(14) 0.27457(10) 0.47469(10) 0.0392(6) Uani 1 1 d . . . . .
C22 C 0.48249(19) 0.24433(14) 0.45756(12) 0.0338(8) Uani 1 1 d . . . . .
C23 C 0.4634(2) 0.18813(14) 0.44236(14) 0.0383(8) Uani 1 1 d . . . . .
C24 C 0.3908(3) 0.17671(18) 0.4514(2) 0.0586(13) Uani 1 1 d . . . . .
H24A H 0.363422 0.202790 0.435377 0.088 Uiso 1 1 calc R U . . .
H24B H 0.382198 0.178535 0.484785 0.088 Uiso 1 1 calc R U . . .
H24C H 0.379969 0.141425 0.440061 0.088 Uiso 1 1 calc R U . . .
C25 C 0.4767(4) 0.1829(2) 0.39080(18) 0.0699(16) Uani 1 1 d . . . . .
H25A H 0.523062 0.192008 0.384414 0.105 Uiso 1 1 calc R U . . .
H25B H 0.447451 0.206812 0.373714 0.105 Uiso 1 1 calc R U . . .
H25C H 0.468262 0.146609 0.381036 0.105 Uiso 1 1 calc R U . . .
C26 C 0.5060(3) 0.14876(18) 0.4688(2) 0.0669(15) Uani 1 1 d . . . . .
H26A H 0.495939 0.151055 0.501928 0.100 Uiso 1 1 calc R U . . .
H26B H 0.552996 0.156842 0.463761 0.100 Uiso 1 1 calc R U . . .
H26C H 0.496558 0.113092 0.457736 0.100 Uiso 1 1 calc R U . . .
O31 O 0.62514(15) 0.31041(10) 0.39347(9) 0.0399(6) Uani 1 1 d . . . . .
O32 O 0.59782(12) 0.37991(9) 0.34965(8) 0.0310(5) Uani 1 1 d . . . . .
C32 C 0.62766(18) 0.33752(14) 0.35622(13) 0.0327(7) Uani 1 1 d . . . . .
C33 C 0.6700(2) 0.31353(15) 0.31703(14) 0.0385(8) Uani 1 1 d . . . . .
C34 C 0.6754(3) 0.3510(2) 0.27560(17) 0.0616(13) Uani 1 1 d . . . . .
H34A H 0.700768 0.382254 0.284582 0.092 Uiso 1 1 calc R U . . .
H34B H 0.630852 0.361566 0.265699 0.092 Uiso 1 1 calc R U . . .
H34C H 0.697989 0.333086 0.250024 0.092 Uiso 1 1 calc R U . . .
C35 C 0.7388(2) 0.3017(2) 0.33554(19) 0.0621(13) Uani 1 1 d . . . . .
H35A H 0.735482 0.277237 0.361629 0.093 Uiso 1 1 calc R U . . .
H35B H 0.759722 0.334494 0.345944 0.093 Uiso 1 1 calc R U . . .
H35C H 0.765788 0.285866 0.311003 0.093 Uiso 1 1 calc R U . . .
C36 C 0.6359(3) 0.26375(19) 0.30157(18) 0.0591(13) Uani 1 1 d . . . . .
H36A H 0.593052 0.272531 0.287580 0.089 Uiso 1 1 calc R U . . .
H36B H 0.628870 0.240723 0.328330 0.089 Uiso 1 1 calc R U . . .
H36C H 0.663692 0.245625 0.278743 0.089 Uiso 1 1 calc R U . . .
O41 O 0.25922(13) 0.58804(13) 0.55940(10) 0.0432(7) Uani 1 1 d . . . . .
O42 O 0.26080(14) 0.52665(13) 0.61369(11) 0.0481(7) Uani 1 1 d . . . . .
C42 C 0.23064(19) 0.55814(19) 0.58843(13) 0.0412(9) Uani 1 1 d . . . . .
C43 C 0.1544(2) 0.5601(3) 0.59007(17) 0.0734(19) Uani 1 1 d D . . . .
C44 C 0.1255(6) 0.5680(6) 0.5473(4) 0.099(4) Uani 0.65 1 d D U P A 1
H44A H 0.142736 0.541956 0.525293 0.149 Uiso 0.65 1 calc R U P A 1
H44B H 0.136040 0.603460 0.536255 0.149 Uiso 0.65 1 calc R U P A 1
H44C H 0.077311 0.564043 0.549916 0.149 Uiso 0.65 1 calc R U P A 1
C45 C 0.1283(9) 0.5636(5) 0.6373(5) 0.077(5) Uani 0.65 1 d D . P A 1
H45A H 0.147222 0.535335 0.656141 0.116 Uiso 0.65 1 calc R U P A 1
H45B H 0.079869 0.560129 0.636560 0.116 Uiso 0.65 1 calc R U P A 1
H45C H 0.140239 0.597756 0.650634 0.116 Uiso 0.65 1 calc R U P A 1
C46 C 0.1358(4) 0.4910(4) 0.5845(4) 0.078(2) Uani 0.65 1 d D . P A 1
H46A H 0.154744 0.471887 0.610852 0.117 Uiso 0.65 1 calc R U P A 1
H46B H 0.154922 0.477568 0.555689 0.117 Uiso 0.65 1 calc R U P A 1
H46C H 0.087595 0.486031 0.584066 0.117 Uiso 0.65 1 calc R U P A 1
C47 C 0.1333(8) 0.6237(6) 0.5864(7) 0.078(2) Uani 0.35 1 d D . P A 2
H47A H 0.145304 0.641690 0.615193 0.117 Uiso 0.35 1 calc R U P A 2
H47B H 0.085360 0.626661 0.581378 0.117 Uiso 0.35 1 calc R U P A 2
H47C H 0.156882 0.640001 0.560418 0.117 Uiso 0.35 1 calc R U P A 2
C48 C 0.1291(12) 0.5348(9) 0.5473(7) 0.099(4) Uani 0.35 1 d D . P A 2
H48A H 0.146304 0.498791 0.545274 0.149 Uiso 0.35 1 calc R U P A 2
H48B H 0.143768 0.554967 0.520298 0.149 Uiso 0.35 1 calc R U P A 2
H48C H 0.080520 0.533880 0.548154 0.149 Uiso 0.35 1 calc R U P A 2
C49 C 0.1281(11) 0.5392(9) 0.6321(7) 0.062(6) Uani 0.35 1 d D . P A 2
H49A H 0.153123 0.553285 0.658425 0.093 Uiso 0.35 1 calc R U P A 2
H49B H 0.131686 0.500768 0.631763 0.093 Uiso 0.35 1 calc R U P A 2
H49C H 0.081340 0.549314 0.635046 0.093 Uiso 0.35 1 calc R U P A 2
O51 O 0.4761(2) 0.32739(14) 0.62363(15) 0.0768(12) Uani 1 1 d . . . . .
O52 O 0.5920(4) 0.3200(3) 0.6264(4) 0.066(2) Uani 0.5 1 d D . P B 1
O53 O 0.5717(4) 0.3133(3) 0.6014(2) 0.0442(15) Uani 0.5 1 d D . P B 2
C52 C 0.5268(3) 0.29884(17) 0.62200(15) 0.0587(14) Uani 1 1 d D . . . .
C53 C 0.5212(4) 0.24019(17) 0.63209(17) 0.0713(18) Uani 1 1 d D . . . .
C54 C 0.5319(5) 0.2123(2) 0.58614(19) 0.089(2) Uani 1 1 d . . . . .
H54A H 0.573358 0.224651 0.572113 0.134 Uiso 1 1 calc R U . . .
H54B H 0.494793 0.220051 0.565340 0.134 Uiso 1 1 calc R U . . .
H54C H 0.534543 0.174259 0.591352 0.134 Uiso 1 1 calc R U . . .
C55 C 0.4536(4) 0.2285(3) 0.6540(3) 0.103(3) Uani 1 1 d D U . . .
H55A H 0.418254 0.238536 0.632408 0.155 Uiso 1 1 calc R U . . .
H55B H 0.448919 0.248682 0.682710 0.155 Uiso 1 1 calc R U . . .
H55C H 0.450256 0.190827 0.660845 0.155 Uiso 1 1 calc R U . . .
C56 C 0.5879(9) 0.2253(10) 0.6626(8) 0.072(4) Uani 0.5 1 d D U P C 1
H56A H 0.584484 0.241078 0.693430 0.108 Uiso 0.5 1 calc R U P C 1
H56B H 0.627418 0.238935 0.646882 0.108 Uiso 0.5 1 calc R U P C 1
H56C H 0.591448 0.186952 0.665531 0.108 Uiso 0.5 1 calc R U P C 1
C59 C 0.5645(9) 0.2206(10) 0.6683(7) 0.072(4) Uani 0.5 1 d D . P C 2
H59A H 0.566265 0.246138 0.693685 0.108 Uiso 0.5 1 calc R U P C 2
H59B H 0.609232 0.215383 0.655773 0.108 Uiso 0.5 1 calc R U P C 2
H59C H 0.547400 0.187000 0.679919 0.108 Uiso 0.5 1 calc R U P C 2
O61 O 0.36583(14) 0.41450(10) 0.33543(9) 0.0392(6) Uani 1 1 d . . . . .
O62 O 0.36118(16) 0.34557(11) 0.38181(9) 0.0452(7) Uani 1 1 d . . . . .
C62 C 0.36535(19) 0.36628(15) 0.34235(13) 0.0338(8) Uani 1 1 d . . . . .
C63 C 0.3765(2) 0.32884(15) 0.30060(14) 0.0407(9) Uani 1 1 d . . . . .
C64 C 0.3684(2) 0.35864(18) 0.25478(14) 0.0487(10) Uani 1 1 d . . . . .
H64A H 0.396716 0.342502 0.231136 0.073 Uiso 1 1 calc DR U . . .
H64B H 0.381386 0.395485 0.259103 0.073 Uiso 1 1 calc DR U . . .
H64C H 0.322001 0.356978 0.244829 0.073 Uiso 1 1 calc R U . . .
C65 C 0.3314(3) 0.28092(18) 0.30425(17) 0.0556(12) Uani 1 1 d . . . . .
H65A H 0.340353 0.262353 0.333305 0.083 Uiso 1 1 calc R U . . .
H65B H 0.339761 0.257272 0.278099 0.083 Uiso 1 1 calc R U . . .
H65C H 0.284922 0.292304 0.303677 0.083 Uiso 1 1 calc R U . . .
C66 C 0.4498(2) 0.3112(2) 0.30393(17) 0.0540(11) Uani 1 1 d . . . . .
H66A H 0.478787 0.341903 0.300874 0.081 Uiso 1 1 calc R U . . .
H66B H 0.459431 0.286085 0.279067 0.081 Uiso 1 1 calc R U . . .
H66C H 0.457458 0.294317 0.333962 0.081 Uiso 1 1 calc R U . . .
N76 N 0.27978(17) 0.58993(14) 0.34896(12) 0.0416(8) Uani 1 1 d . . . . .
H76A H 0.315664 0.609910 0.341456 0.050 Uiso 0.5 1 calc R U P D 1
H76B H 0.278557 0.562573 0.328655 0.050 Uiso 0.5 1 calc R U P D 1
H76C H 0.291230 0.624521 0.350624 0.050 Uiso 0.5 1 calc R U P E 2
H76D H 0.310182 0.574353 0.330139 0.050 Uiso 0.5 1 calc R U P E 2
C77 C 0.2201(5) 0.6221(4) 0.3413(3) 0.047(2) Uani 0.5 1 d . . P F 1
H77A H 0.227499 0.657334 0.354871 0.057 Uiso 0.5 1 calc R U P F 1
H77B H 0.182506 0.605684 0.357921 0.057 Uiso 0.5 1 calc R U P F 1
C79 C 0.2191(6) 0.5882(7) 0.3249(5) 0.078(4) Uani 0.5 1 d . . P F 2
H79A H 0.183466 0.587730 0.348486 0.094 Uiso 0.5 1 calc R U P F 2
H79B H 0.217334 0.553863 0.308761 0.094 Uiso 0.5 1 calc R U P F 2
C78 C 0.2013(3) 0.6286(3) 0.2909(2) 0.088(2) Uani 1 1 d . . . . .
H78A H 0.237110 0.646619 0.274388 0.106 Uiso 0.5 1 calc R U P F 1
H78B H 0.160495 0.649423 0.288654 0.106 Uiso 0.5 1 calc R U P F 1
H78C H 0.193924 0.593861 0.276998 0.106 Uiso 0.5 1 calc R U P F 1
H78D H 0.241687 0.643428 0.277344 0.106 Uiso 0.5 1 calc R U P F 2
H78E H 0.175946 0.656536 0.306162 0.106 Uiso 0.5 1 calc R U P F 2
H78F H 0.174190 0.612714 0.266400 0.106 Uiso 0.5 1 calc R U P F 2
N81 N 0.61064(15) 0.47643(12) 0.29185(10) 0.0302(6) Uani 1 1 d . . . . .
H81A H 0.653669 0.487251 0.292039 0.036 Uiso 1 1 calc R U . . .
H81B H 0.609911 0.443417 0.304041 0.036 Uiso 1 1 calc R U . . .
C82 C 0.5896(2) 0.47227(16) 0.24270(12) 0.0372(8) Uani 1 1 d . . . . .
H82A H 0.622492 0.451238 0.225260 0.045 Uiso 1 1 calc R U . . .
H82B H 0.587847 0.507849 0.228784 0.045 Uiso 1 1 calc R U . . .
C83 C 0.5222(2) 0.44661(18) 0.23894(15) 0.0468(10) Uani 1 1 d . . . . .
H83A H 0.490045 0.466416 0.257500 0.070 Uiso 1 1 calc R U . . .
H83B H 0.524764 0.410361 0.250390 0.070 Uiso 1 1 calc R U . . .
H83C H 0.507992 0.446398 0.206500 0.070 Uiso 1 1 calc R U . . .
N91 N 0.2703(2) 0.34534(18) 0.58313(15) 0.0587(10) Uani 1 1 d D . . . .
H91A H 0.250110 0.313404 0.581204 0.088 Uiso 0.5 1 calc R U P G 1
H91B H 0.301891 0.343760 0.605618 0.088 Uiso 0.5 1 calc R U P G 1
H91C H 0.287457 0.313614 0.591554 0.088 Uiso 0.5 1 calc R U P H 2
H91D H 0.285250 0.369210 0.604184 0.088 Uiso 0.5 1 calc R U P H 2
C92 C 0.2231(8) 0.3851(6) 0.5937(6) 0.093(3) Uani 0.5 1 d D . P I 1
H92A H 0.192811 0.390615 0.567168 0.139 Uiso 0.5 1 calc R U P I 1
H92B H 0.245769 0.418752 0.600600 0.139 Uiso 0.5 1 calc R U P I 1
C93 C 0.1831(9) 0.3657(8) 0.6372(6) 0.125(5) Uani 0.5 1 d D . P I 1
H93A H 0.209756 0.371090 0.665155 0.187 Uiso 0.5 1 calc R U P I 1
H93B H 0.172914 0.328159 0.633828 0.187 Uiso 0.5 1 calc R U P I 1
H93C H 0.141686 0.385671 0.639715 0.187 Uiso 0.5 1 calc R U P I 1
C94 C 0.1955(7) 0.3416(6) 0.5894(6) 0.093(3) Uani 0.5 1 d D . P I 2
H94A H 0.184406 0.324295 0.619055 0.139 Uiso 0.5 1 calc R U P I 2
H94B H 0.175153 0.321470 0.563744 0.139 Uiso 0.5 1 calc R U P I 2
C95 C 0.1704(9) 0.4014(7) 0.5891(7) 0.125(5) Uani 0.5 1 d D . P I 2
H95A H 0.171194 0.415349 0.620669 0.187 Uiso 0.5 1 calc R U P I 2
H95B H 0.124958 0.402784 0.577025 0.187 Uiso 0.5 1 calc R U P I 2
H95C H 0.199518 0.422525 0.569314 0.187 Uiso 0.5 1 calc R U P I 2
N87 N 0.500000 0.500000 0.500000 0.0321(9) Uani 1 2 d S . P . .
O88 O 0.4475(2) 0.51265(17) 0.47655(15) 0.0233(9) Uani 0.5 1 d . . P J 1
O89 O 0.4945(2) 0.54216(18) 0.47872(18) 0.0314(11) Uani 0.5 1 d . . P J 2
O90 O 0.4480(2) 0.46801(17) 0.50457(15) 0.0225(9) Uani 0.5 1 d . . P J 3
O85 O 0.22416(15) 0.36256(12) 0.48799(12) 0.0492(7) Uani 1 1 d G . . . .
H85A H 0.208996 0.395274 0.473479 0.074 Uiso 0.875 1 d G U P . .
H85B H 0.185694 0.341042 0.496471 0.074 Uiso 0.875 1 d G U P . .
O86 O 0.3229(2) 0.27519(14) 0.51283(19) 0.0821(14) Uani 1 1 d G . . . .
H86A H 0.364031 0.265388 0.496966 0.123 Uiso 0.875 1 d G U P . .
H86B H 0.294704 0.244017 0.516313 0.123 Uiso 0.875 1 d G U P . .
O96 O 0.74392(15) 0.52043(13) 0.29948(11) 0.0481(7) Uani 1 1 d D . . . .
H96A H 0.752(3) 0.506(2) 0.3249(12) 0.072 Uiso 1 1 d D U . . .
H96B H 0.777(2) 0.515(2) 0.2837(16) 0.072 Uiso 1 1 d D U . . .
O97 O 0.67698(19) 0.50488(15) 0.72427(14) 0.0597(9) Uani 1 1 d . . . . .
H97A H 0.643(4) 0.484(3) 0.714(2) 0.090 Uiso 1 1 d . U . . .
H97B H 0.653(4) 0.530(3) 0.730(3) 0.090 Uiso 1 1 d . U . . .
O98 O 0.2524(2) 0.79908(18) 0.41530(15) 0.0782(12) Uani 1 1 d . . . . .
O99 O 0.2916(2) 0.69809(18) 0.4170(2) 0.1035(17) Uani 1 1 d . . . . .
O100 O 0.2685(13) 0.6939(9) 0.5257(6) 0.099(4) Uani 0.5 1 d . U P K 1
O113 O 0.2766(13) 0.6840(9) 0.5084(6) 0.099(4) Uani 0.5 1 d . . P L 2
O101 O 0.48462(11) 0.46732(8) 0.36576(7) 0.0233(4) Uani 1 1 d . . . . .
H101 H 0.458854 0.445208 0.343486 0.035 Uiso 1 1 calc R U . . .
O102 O 0.35835(11) 0.48741(9) 0.40673(8) 0.0257(5) Uani 1 1 d . . . . .
H102 H 0.344396 0.460841 0.383127 0.039 Uiso 1 1 calc R U . . .
O103 O 0.35952(12) 0.39180(9) 0.46748(8) 0.0270(5) Uani 1 1 d . . . . .
H103 H 0.346131 0.375078 0.437579 0.041 Uiso 1 1 calc R U . . .
O104 O 0.48756(11) 0.37732(8) 0.42705(8) 0.0253(5) Uani 1 1 d . . . . .
H104 H 0.459412 0.361010 0.402430 0.038 Uiso 1 1 calc R U . . .
O105 O 0.52237(11) 0.56628(9) 0.38483(8) 0.0256(5) Uani 1 1 d . . . . .
H105 H 0.515790 0.603944 0.375914 0.038 Uiso 1 1 calc R U . . .
O106 O 0.38817(11) 0.58848(8) 0.41487(8) 0.0239(4) Uani 1 1 d . . . . .
H106 H 0.396641 0.622508 0.398513 0.036 Uiso 1 1 calc R U . . .
O107 O 0.31721(11) 0.54610(9) 0.47731(8) 0.0264(5) Uani 1 1 d . . . . .
H107 H 0.281294 0.554286 0.500075 0.040 Uiso 1 1 calc R U . . .
O108 O 0.32468(13) 0.45360(10) 0.53658(8) 0.0342(5) Uani 1 1 d . . . . .
H108 H 0.287064 0.472368 0.551953 0.041 Uiso 1 1 calc R U . . .
O109 O 0.40525(12) 0.37101(9) 0.54873(8) 0.0286(5) Uani 1 1 d . . . . .
H109 H 0.419999 0.343060 0.570814 0.034 Uiso 1 1 calc R U . . .
O110 O 0.60630(11) 0.49127(9) 0.39063(8) 0.0246(4) Uani 1 1 d . . . . .
H110 H 0.653656 0.481355 0.385165 0.037 Uiso 1 1 calc R U . . .
O111 O 0.60973(11) 0.40086(8) 0.45057(8) 0.0247(4) Uani 1 1 d . . . . .
H111 H 0.656805 0.402667 0.439773 0.037 Uiso 1 1 calc R U . . .
O112 O 0.46006(12) 0.64789(9) 0.48963(8) 0.0300(5) Uani 1 1 d . . . . .
H112 H 0.459150 0.674923 0.464485 0.045 Uiso 1 1 calc R U . . .
O121 O 0.3384(3) 0.4018(2) 0.65953(17) 0.0964(15) Uani 1 1 d . . . . .
O122 O 0.1670(3) 0.2826(3) 0.5433(3) 0.073(2) Uani 0.5 1 d . . P M 1


_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 1.924(3) . ?
Cu1 N81 1.976(3) . ?
Cu1 O105 1.986(2) . ?
Cu1 O110 2.026(2) . ?
Cu1 O101 2.274(2) . ?
Cu1 Cu9 2.9024(7) . ?
Cu1 Cu2 2.9926(7) . ?
Cu2 O102 1.942(2) . ?
Cu2 O101 1.944(2) . ?
Cu2 O106 1.967(2) . ?
Cu2 O105 1.982(2) . ?
Cu2 Cu3 3.0575(7) . ?
Cu3 O11 1.935(2) . ?
Cu3 N76 1.983(3) . ?
Cu3 O107 1.984(2) . ?
Cu3 O106 2.010(2) . ?
Cu3 O102 2.258(2) . ?
Cu3 Cu10 2.9937(7) . ?
Cu3 Cu4 3.0279(7) . ?
Cu4 O102 1.950(2) . ?
Cu4 O108 1.959(3) . ?
Cu4 O103 2.008(2) . ?
Cu4 O107 2.016(2) . ?
Cu4 O90 2.374(4) . ?
Cu4 O12 2.414(2) . ?
Cu4 O88 2.428(4) . ?
Cu5 N91 1.987(4) . ?
Cu5 O103 1.998(2) . ?
Cu5 O85 2.025(3) . ?
Cu5 O109 2.044(3) . ?
Cu5 O86 2.289(4) . ?
Cu5 O108 2.325(3) . ?
Cu5 Cu6 2.9733(7) . ?
Cu6 O104 1.932(2) . ?
Cu6 O109 1.962(2) . ?
Cu6 O103 1.978(2) . ?
Cu6 O112 1.995(2) 5_666 ?
Cu6 Cu7 3.0012(7) . ?
Cu7 O21 1.923(3) . ?
Cu7 O31 1.930(3) . ?
Cu7 O111 1.984(2) . ?
Cu7 O112 2.026(2) 5_666 ?
Cu7 O104 2.245(2) . ?
Cu7 Cu8 2.9532(7) . ?
Cu7 Cu10 2.9568(7) 5_666 ?
Cu8 O101 1.933(2) . ?
Cu8 O104 1.939(2) . ?
Cu8 O110 1.976(2) . ?
Cu8 O111 1.978(2) . ?
Cu8 O32 2.274(2) . ?
Cu9 O108 1.932(3) 5_666 ?
Cu9 O105 1.939(2) . ?
Cu9 O110 1.970(2) . ?
Cu9 O109 1.982(2) 5_666 ?
Cu9 O90 2.228(4) 5_666 ?
Cu10 O111 1.955(2) 5_666 ?
Cu10 O107 1.957(2) . ?
Cu10 O106 1.961(2) . ?
Cu10 O112 1.964(2) . ?
Cu10 O88 2.209(4) . ?
Cu10 O89 2.308(5) . ?
O1 C2 1.280(5) . ?
O2 C2 1.245(5) . ?
C2 C3 1.534(5) . ?
C3 C4 1.522(7) . ?
C3 C6 1.530(7) . ?
C3 C5 1.535(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O11 C12 1.270(4) . ?
O12 C12 1.244(4) . ?
C12 C13 1.537(5) . ?
C13 C15 1.516(7) . ?
C13 C16 1.526(6) . ?
C13 C14 1.550(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O21 C22 1.281(5) . ?
O22 C22 1.239(5) . ?
C22 C23 1.543(5) . ?
C23 C24 1.513(7) . ?
C23 C25 1.520(6) . ?
C23 C26 1.525(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O31 C32 1.279(5) . ?
O32 C32 1.248(4) . ?
C32 C33 1.544(5) . ?
C33 C36 1.507(6) . ?
C33 C35 1.517(6) . ?
C33 C34 1.533(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O41 C42 1.270(5) . ?
O42 C42 1.242(5) . ?
C42 C43 1.539(6) . ?
C43 C44 1.381(11) . ?
C43 C49 1.428(19) . ?
C43 C48 1.482(19) . ?
C43 C45 1.464(13) . ?
C43 C46 1.801(11) . ?
C43 C47 1.675(16) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O51 C52 1.255(7) . ?
O52 C52 1.426(11) . ?
O53 C52 1.145(9) . ?
C52 C53 1.523(6) . ?
C53 C59 1.452(19) . ?
C53 C54 1.520(7) . ?
C53 C55 1.532(10) . ?
C53 C56 1.652(19) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O61 C62 1.242(5) . ?
O62 C62 1.258(5) . ?
C62 C63 1.553(5) . ?
C63 C65 1.524(6) . ?
C63 C64 1.534(6) . ?
C63 C66 1.547(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N76 C79 1.408(11) . ?
N76 C77 1.470(10) . ?
N76 H76A 0.9100 . ?
N76 H76B 0.9100 . ?
N76 H76C 0.9100 . ?
N76 H76D 0.9100 . ?
C77 C78 1.514(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C79 C78 1.466(13) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
N81 C82 1.486(4) . ?
N81 H81A 0.9100 . ?
N81 H81B 0.9100 . ?
C82 C83 1.511(6) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N91 C92 1.422(15) . ?
N91 C94 1.522(14) . ?
N91 H91A 0.9100 . ?
N91 H91B 0.9100 . ?
N91 H91C 0.9100 . ?
N91 H91D 0.9100 . ?
C92 C93 1.572(18) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.60(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
N87 O89 1.240(4) 5_666 ?
N87 O89 1.240(4) . ?
N87 O88 1.298(4) 5_666 ?
N87 O88 1.298(4) . ?
N87 O90 1.333(4) 5_666 ?
N87 O90 1.333(4) . ?
O85 H85A 0.9800 . ?
O85 H85B 0.9800 . ?
O86 H86A 0.9800 . ?
O86 H86B 0.9800 . ?
O96 H96A 0.84(3) . ?
O96 H96B 0.83(3) . ?
O97 H97A 0.92(7) . ?
O97 H97B 0.81(7) . ?
O101 H101 1.0000 . ?
O102 H102 1.0000 . ?
O103 H103 1.0000 . ?
O104 H104 1.0000 . ?
O105 H105 1.0000 . ?
O106 H106 1.0000 . ?
O107 H107 1.0000 . ?
O108 H108 1.0000 . ?
O109 H109 1.0000 . ?
O110 H110 1.0000 . ?
O111 H111 1.0000 . ?
O112 H112 1.0000 . ?

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 N81 94.63(12) . . ?
O1 Cu1 O105 93.49(11) . . ?
N81 Cu1 O105 170.65(11) . . ?
O1 Cu1 O110 166.22(11) . . ?
N81 Cu1 O110 92.03(11) . . ?
O105 Cu1 O110 79.07(9) . . ?
O1 Cu1 O101 114.95(11) . . ?
N81 Cu1 O101 102.83(11) . . ?
O105 Cu1 O101 77.80(8) . . ?
O110 Cu1 O101 75.09(8) . . ?
O1 Cu1 Cu9 125.49(9) . . ?
N81 Cu1 Cu9 129.02(9) . . ?
O105 Cu1 Cu9 41.68(7) . . ?
O110 Cu1 Cu9 42.66(6) . . ?
O101 Cu1 Cu9 88.39(6) . . ?
O1 Cu1 Cu2 95.49(8) . . ?
N81 Cu1 Cu2 142.22(9) . . ?
O105 Cu1 Cu2 40.99(6) . . ?
O110 Cu1 Cu2 86.52(6) . . ?
O101 Cu1 Cu2 40.51(6) . . ?
Cu9 Cu1 Cu2 70.552(17) . . ?
O102 Cu2 O101 94.50(9) . . ?
O102 Cu2 O106 85.29(9) . . ?
O101 Cu2 O106 175.63(9) . . ?
O102 Cu2 O105 173.98(10) . . ?
O101 Cu2 O105 86.27(9) . . ?
O106 Cu2 O105 94.39(9) . . ?
O102 Cu2 Cu1 141.73(7) . . ?
O101 Cu2 Cu1 49.44(7) . . ?
O106 Cu2 Cu1 129.56(7) . . ?
O105 Cu2 Cu1 41.10(6) . . ?
O102 Cu2 Cu3 47.50(7) . . ?
O101 Cu2 Cu3 138.04(7) . . ?
O106 Cu2 Cu3 40.27(7) . . ?
O105 Cu2 Cu3 133.55(7) . . ?
Cu1 Cu2 Cu3 153.15(2) . . ?
O11 Cu3 N76 91.26(13) . . ?
O11 Cu3 O107 96.50(10) . . ?
N76 Cu3 O107 167.95(13) . . ?
O11 Cu3 O106 175.55(10) . . ?
N76 Cu3 O106 93.11(12) . . ?
O107 Cu3 O106 79.05(9) . . ?
O11 Cu3 O102 102.75(10) . . ?
N76 Cu3 O102 109.95(12) . . ?
O107 Cu3 O102 77.35(9) . . ?
O106 Cu3 O102 76.47(9) . . ?
O11 Cu3 Cu10 135.18(8) . . ?
N76 Cu3 Cu10 129.64(11) . . ?
O107 Cu3 Cu10 40.23(7) . . ?
O106 Cu3 Cu10 40.47(6) . . ?
O102 Cu3 Cu10 81.80(6) . . ?
O11 Cu3 Cu4 88.84(8) . . ?
N76 Cu3 Cu4 148.68(11) . . ?
O107 Cu3 Cu4 41.20(7) . . ?
O106 Cu3 Cu4 87.83(6) . . ?
O102 Cu3 Cu4 40.08(6) . . ?
Cu10 Cu3 Cu4 65.981(16) . . ?
O11 Cu3 Cu2 141.03(8) . . ?
N76 Cu3 Cu2 94.96(10) . . ?
O107 Cu3 Cu2 84.79(7) . . ?
O106 Cu3 Cu2 39.24(6) . . ?
O102 Cu3 Cu2 39.36(6) . . ?
Cu10 Cu3 Cu2 62.880(15) . . ?
Cu4 Cu3 Cu2 66.714(16) . . ?
O102 Cu4 O108 177.58(11) . . ?
O102 Cu4 O103 98.42(9) . . ?
O108 Cu4 O103 83.25(10) . . ?
O102 Cu4 O107 84.18(9) . . ?
O108 Cu4 O107 94.21(10) . . ?
O103 Cu4 O107 176.80(10) . . ?
O102 Cu4 O90 102.84(13) . . ?
O108 Cu4 O90 75.66(13) . . ?
O103 Cu4 O90 80.40(12) . . ?
O107 Cu4 O90 100.89(12) . . ?
O102 Cu4 O12 91.79(9) . . ?
O108 Cu4 O12 89.81(10) . . ?
O103 Cu4 O12 94.85(9) . . ?
O107 Cu4 O12 83.17(9) . . ?
O90 Cu4 O12 165.10(12) . . ?
O102 Cu4 O88 77.86(12) . . ?
O108 Cu4 O88 100.02(13) . . ?
O103 Cu4 O88 106.15(12) . . ?
O107 Cu4 O88 76.17(12) . . ?
O12 Cu4 O88 157.65(12) . . ?
O102 Cu4 Cu3 48.19(7) . . ?
O108 Cu4 Cu3 130.91(8) . . ?
O103 Cu4 Cu3 141.13(7) . . ?
O107 Cu4 Cu3 40.41(7) . . ?
O90 Cu4 Cu3 121.15(11) . . ?
O12 Cu4 Cu3 71.00(6) . . ?
O88 Cu4 Cu3 87.57(10) . . ?
N91 Cu5 O103 171.17(15) . . ?
N91 Cu5 O85 94.03(16) . . ?
O103 Cu5 O85 91.82(11) . . ?
N91 Cu5 O109 94.82(15) . . ?
O103 Cu5 O109 79.18(9) . . ?
O85 Cu5 O109 170.97(11) . . ?
N91 Cu5 O86 85.19(18) . . ?
O103 Cu5 O86 101.40(13) . . ?
O85 Cu5 O86 90.40(16) . . ?
O109 Cu5 O86 92.10(14) . . ?
N91 Cu5 O108 97.60(15) . . ?
O103 Cu5 O108 74.69(9) . . ?
O85 Cu5 O108 101.80(11) . . ?
O109 Cu5 O108 75.26(9) . . ?
O86 Cu5 O108 167.22(14) . . ?
N91 Cu5 Cu6 134.56(13) . . ?
O103 Cu5 Cu6 41.36(7) . . ?
O85 Cu5 Cu6 130.62(10) . . ?
O109 Cu5 Cu6 41.02(7) . . ?
O86 Cu5 Cu6 86.39(10) . . ?
O108 Cu5 Cu6 82.77(7) . . ?
O104 Cu6 O109 175.49(10) . . ?
O104 Cu6 O103 93.87(10) . . ?
O109 Cu6 O103 81.69(10) . . ?
O104 Cu6 O112 87.07(10) . 5_666 ?
O109 Cu6 O112 97.39(10) . 5_666 ?
O103 Cu6 O112 178.37(10) . 5_666 ?
O104 Cu6 Cu5 132.86(7) . . ?
O109 Cu6 Cu5 43.16(7) . . ?
O103 Cu6 Cu5 41.87(7) . . ?
O112 Cu6 Cu5 136.80(7) 5_666 . ?
O104 Cu6 Cu7 48.40(7) . . ?
O109 Cu6 Cu7 136.04(8) . . ?
O103 Cu6 Cu7 138.28(7) . . ?
O112 Cu6 Cu7 42.11(7) 5_666 . ?
Cu5 Cu6 Cu7 152.75(2) . . ?
O21 Cu7 O31 89.04(12) . . ?
O21 Cu7 O111 175.83(11) . . ?
O31 Cu7 O111 93.30(10) . . ?
O21 Cu7 O112 98.19(11) . 5_666 ?
O31 Cu7 O112 168.22(12) . 5_666 ?
O111 Cu7 O112 78.95(9) . 5_666 ?
O21 Cu7 O104 106.09(10) . . ?
O31 Cu7 O104 108.60(10) . . ?
O111 Cu7 O104 76.43(9) . . ?
O112 Cu7 O104 78.43(9) 5_666 . ?
O21 Cu7 Cu8 142.00(8) . . ?
O31 Cu7 Cu8 87.09(8) . . ?
O111 Cu7 Cu8 41.72(6) . . ?
O112 Cu7 Cu8 92.79(7) 5_666 . ?
O104 Cu7 Cu8 41.03(6) . . ?
O21 Cu7 Cu10 135.28(9) . 5_666 ?
O31 Cu7 Cu10 128.13(9) . 5_666 ?
O111 Cu7 Cu10 40.98(6) . 5_666 ?
O112 Cu7 Cu10 41.38(7) 5_666 5_666 ?
O104 Cu7 Cu10 86.44(6) . 5_666 ?
Cu8 Cu7 Cu10 72.434(17) . 5_666 ?
O21 Cu7 Cu6 93.99(8) . . ?
O31 Cu7 Cu6 147.87(9) . . ?
O111 Cu7 Cu6 85.88(7) . . ?
O112 Cu7 Cu6 41.33(7) 5_666 . ?
O104 Cu7 Cu6 40.06(6) . . ?
Cu8 Cu7 Cu6 71.062(17) . . ?
Cu10 Cu7 Cu6 68.152(16) 5_666 . ?
O101 Cu8 O104 96.68(9) . . ?
O101 Cu8 O110 84.47(9) . . ?
O104 Cu8 O110 170.67(9) . . ?
O101 Cu8 O111 171.84(9) . . ?
O104 Cu8 O111 84.13(9) . . ?
O110 Cu8 O111 93.43(9) . . ?
O101 Cu8 O32 99.48(9) . . ?
O104 Cu8 O32 96.61(9) . . ?
O110 Cu8 O32 92.32(9) . . ?
O111 Cu8 O32 88.47(9) . . ?
O101 Cu8 Cu7 142.49(7) . . ?
O104 Cu8 Cu7 49.48(7) . . ?
O110 Cu8 Cu7 131.74(7) . . ?
O111 Cu8 Cu7 41.89(6) . . ?
O32 Cu8 Cu7 73.41(6) . . ?
O108 Cu9 O105 172.57(11) 5_666 . ?
O108 Cu9 O110 95.34(10) 5_666 . ?
O105 Cu9 O110 81.61(9) . . ?
O108 Cu9 O109 86.30(11) 5_666 5_666 ?
O105 Cu9 O109 94.99(10) . 5_666 ?
O110 Cu9 O109 165.67(10) . 5_666 ?
O108 Cu9 O90 79.80(13) 5_666 5_666 ?
O105 Cu9 O90 107.56(13) . 5_666 ?
O110 Cu9 O90 107.19(13) . 5_666 ?
O109 Cu9 O90 87.12(13) 5_666 5_666 ?
O108 Cu9 Cu1 131.25(8) 5_666 . ?
O105 Cu9 Cu1 42.95(7) . . ?
O110 Cu9 Cu1 44.20(7) . . ?
O109 Cu9 Cu1 126.16(7) 5_666 . ?
O90 Cu9 Cu1 130.07(11) 5_666 . ?
O111 Cu10 O107 95.08(10) 5_666 . ?
O111 Cu10 O106 168.79(9) 5_666 . ?
O107 Cu10 O106 80.89(9) . . ?
O111 Cu10 O112 81.17(9) 5_666 . ?
O107 Cu10 O112 165.02(10) . . ?
O106 Cu10 O112 100.02(10) . . ?
O111 Cu10 O88 102.65(13) 5_666 . ?
O107 Cu10 O88 82.76(13) . . ?
O106 Cu10 O88 87.29(13) . . ?
O112 Cu10 O88 112.20(14) . . ?
O111 Cu10 O89 99.84(14) 5_666 . ?
O107 Cu10 O89 113.74(14) . . ?
O106 Cu10 O89 91.35(14) . . ?
O112 Cu10 O89 81.22(14) . . ?
O111 Cu10 Cu7 41.73(7) 5_666 5_666 ?
O107 Cu10 Cu7 127.58(7) . 5_666 ?
O106 Cu10 Cu7 134.62(7) . 5_666 ?
O112 Cu10 Cu7 42.99(7) . 5_666 ?
O88 Cu10 Cu7 126.25(11) . 5_666 ?
O111 Cu10 Cu3 131.29(7) 5_666 . ?
O107 Cu10 Cu3 40.91(7) . . ?
O106 Cu10 Cu3 41.69(7) . . ?
O112 Cu10 Cu3 134.64(7) . . ?
O88 Cu10 Cu3 92.59(11) . . ?
O89 Cu10 Cu3 115.10(13) . . ?
Cu7 Cu10 Cu3 140.41(2) 5_666 . ?
C2 O1 Cu1 121.3(2) . . ?
O2 C2 O1 124.2(3) . . ?
O2 C2 C3 121.0(4) . . ?
O1 C2 C3 114.8(3) . . ?
C4 C3 C6 110.0(4) . . ?
C4 C3 C2 110.2(3) . . ?
C6 C3 C2 109.3(4) . . ?
C4 C3 C5 110.5(4) . . ?
C6 C3 C5 110.0(4) . . ?
C2 C3 C5 106.9(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 O11 Cu3 126.5(2) . . ?
C12 O12 Cu4 127.1(2) . . ?
O12 C12 O11 125.0(3) . . ?
O12 C12 C13 119.3(3) . . ?
O11 C12 C13 115.6(3) . . ?
C15 C13 C16 111.6(4) . . ?
C15 C13 C12 110.5(3) . . ?
C16 C13 C12 112.0(3) . . ?
C15 C13 C14 109.0(4) . . ?
C16 C13 C14 108.5(4) . . ?
C12 C13 C14 105.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 O21 Cu7 123.4(2) . . ?
O22 C22 O21 124.1(3) . . ?
O22 C22 C23 121.3(3) . . ?
O21 C22 C23 114.6(3) . . ?
C24 C23 C25 108.9(4) . . ?
C24 C23 C26 109.4(4) . . ?
C25 C23 C26 109.5(4) . . ?
C24 C23 C22 111.7(3) . . ?
C25 C23 C22 108.4(3) . . ?
C26 C23 C22 108.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 O31 Cu7 125.8(2) . . ?
C32 O32 Cu8 126.7(2) . . ?
O32 C32 O31 125.0(3) . . ?
O32 C32 C33 119.7(3) . . ?
O31 C32 C33 115.2(3) . . ?
C36 C33 C35 110.8(4) . . ?
C36 C33 C34 108.8(4) . . ?
C35 C33 C34 109.5(4) . . ?
C36 C33 C32 107.3(3) . . ?
C35 C33 C32 109.0(4) . . ?
C34 C33 C32 111.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O42 C42 O41 123.5(4) . . ?
O42 C42 C43 119.4(4) . . ?
O41 C42 C43 117.0(4) . . ?
C49 C43 C48 114.9(14) . . ?
C44 C43 C45 132.3(9) . . ?
C44 C43 C42 113.4(6) . . ?
C49 C43 C42 112.7(10) . . ?
C48 C43 C42 107.7(10) . . ?
C45 C43 C42 112.9(8) . . ?
C44 C43 C46 88.5(8) . . ?
C45 C43 C46 93.9(8) . . ?
C42 C43 C46 100.0(5) . . ?
C49 C43 C47 108.5(11) . . ?
C48 C43 C47 106.2(11) . . ?
C42 C43 C47 106.4(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O53 C52 O51 118.6(5) . . ?
O51 C52 O52 122.0(5) . . ?
O53 C52 C53 118.2(6) . . ?
O51 C52 C53 119.9(6) . . ?
O52 C52 C53 114.8(5) . . ?
C59 C53 C52 115.4(11) . . ?
C59 C53 C54 112.6(11) . . ?
C52 C53 C54 106.2(4) . . ?
C59 C53 C55 99.9(9) . . ?
C52 C53 C55 109.5(5) . . ?
C54 C53 C55 113.4(6) . . ?
C52 C53 C56 105.5(10) . . ?
C54 C53 C56 104.1(10) . . ?
C55 C53 C56 117.4(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O61 C62 O62 124.0(3) . . ?
O61 C62 C63 118.6(3) . . ?
O62 C62 C63 117.2(3) . . ?
C65 C63 C64 113.0(4) . . ?
C65 C63 C66 109.5(4) . . ?
C64 C63 C66 107.4(4) . . ?
C65 C63 C62 110.5(4) . . ?
C64 C63 C62 110.7(3) . . ?
C66 C63 C62 105.5(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C79 N76 Cu3 125.0(5) . . ?
C77 N76 Cu3 118.3(4) . . ?
C77 N76 H76A 107.7 . . ?
Cu3 N76 H76A 107.7 . . ?
C77 N76 H76B 107.7 . . ?
Cu3 N76 H76B 107.7 . . ?
H76A N76 H76B 107.1 . . ?
C79 N76 H76C 106.1 . . ?
Cu3 N76 H76C 106.1 . . ?
C79 N76 H76D 106.1 . . ?
Cu3 N76 H76D 106.1 . . ?
H76C N76 H76D 106.3 . . ?
N76 C77 C78 114.3(7) . . ?
N76 C77 H77A 108.7 . . ?
C78 C77 H77A 108.7 . . ?
N76 C77 H77B 108.7 . . ?
C78 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
N76 C79 C78 121.5(10) . . ?
N76 C79 H79A 107.0 . . ?
C78 C79 H79A 107.0 . . ?
N76 C79 H79B 107.0 . . ?
C78 C79 H79B 107.0 . . ?
H79A C79 H79B 106.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 C78 H78D 109.5 . . ?
C79 C78 H78E 109.5 . . ?
H78D C78 H78E 109.5 . . ?
C79 C78 H78F 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
C82 N81 Cu1 119.6(2) . . ?
C82 N81 H81A 107.4 . . ?
Cu1 N81 H81A 107.4 . . ?
C82 N81 H81B 107.4 . . ?
Cu1 N81 H81B 107.4 . . ?
H81A N81 H81B 107.0 . . ?
N81 C82 C83 110.9(3) . . ?
N81 C82 H82A 109.5 . . ?
C83 C82 H82A 109.5 . . ?
N81 C82 H82B 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C92 N91 Cu5 107.3(6) . . ?
C94 N91 Cu5 122.1(7) . . ?
C92 N91 H91A 110.3 . . ?
Cu5 N91 H91A 110.3 . . ?
C92 N91 H91B 110.3 . . ?
Cu5 N91 H91B 110.3 . . ?
H91A N91 H91B 108.5 . . ?
C94 N91 H91C 106.8 . . ?
Cu5 N91 H91C 106.8 . . ?
C94 N91 H91D 106.8 . . ?
Cu5 N91 H91D 106.8 . . ?
H91C N91 H91D 106.7 . . ?
N91 C92 C93 107.0(12) . . ?
N91 C92 H92A 110.3 . . ?
C93 C92 H92A 110.3 . . ?
N91 C92 H92B 110.3 . . ?
C93 C92 H92B 110.3 . . ?
H92A C92 H92B 108.6 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N91 C94 C95 104.8(11) . . ?
N91 C94 H94A 110.8 . . ?
C95 C94 H94A 110.8 . . ?
N91 C94 H94B 110.8 . . ?
C95 C94 H94B 110.8 . . ?
H94A C94 H94B 108.9 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O89 N87 O89 180.0 5_666 . ?
O88 N87 O88 180.0 5_666 . ?
O88 N87 O90 64.0(3) 5_666 5_666 ?
O88 N87 O90 116.0(3) . 5_666 ?
O90 N87 O90 180.0 5_666 . ?
N87 O88 Cu10 123.7(3) . . ?
N87 O88 Cu4 130.3(3) . . ?
Cu10 O88 Cu4 89.85(15) . . ?
N87 O89 Cu10 120.2(3) . . ?
N87 O90 Cu9 124.1(3) . 5_666 ?
N87 O90 Cu4 132.1(3) . . ?
Cu9 O90 Cu4 90.24(15) 5_666 . ?
Cu5 O85 H85A 117.8 . . ?
Cu5 O85 H85B 125.0 . . ?
H85A O85 H85B 109.5 . . ?
Cu5 O86 H86A 113.3 . . ?
Cu5 O86 H86B 136.5 . . ?
H86A O86 H86B 109.5 . . ?
H96A O96 H96B 104(4) . . ?
H97A O97 H97B 94(6) . . ?
Cu8 O101 Cu2 117.71(11) . . ?
Cu8 O101 Cu1 94.55(9) . . ?
Cu2 O101 Cu1 90.05(8) . . ?
Cu8 O101 H101 116.4 . . ?
Cu2 O101 H101 116.4 . . ?
Cu1 O101 H101 116.4 . . ?
Cu2 O102 Cu4 118.56(12) . . ?
Cu2 O102 Cu3 93.14(9) . . ?
Cu4 O102 Cu3 91.73(9) . . ?
Cu2 O102 H102 116.0 . . ?
Cu4 O102 H102 116.0 . . ?
Cu3 O102 H102 116.0 . . ?
Cu6 O103 Cu5 96.77(10) . . ?
Cu6 O103 Cu4 113.43(11) . . ?
Cu5 O103 Cu4 102.14(10) . . ?
Cu6 O103 H103 114.2 . . ?
Cu5 O103 H103 114.2 . . ?
Cu4 O103 H103 114.2 . . ?
Cu6 O104 Cu8 126.74(12) . . ?
Cu6 O104 Cu7 91.54(9) . . ?
Cu8 O104 Cu7 89.49(9) . . ?
Cu6 O104 H104 113.9 . . ?
Cu8 O104 H104 113.9 . . ?
Cu7 O104 H104 113.9 . . ?
Cu9 O105 Cu2 120.59(12) . . ?
Cu9 O105 Cu1 95.37(10) . . ?
Cu2 O105 Cu1 97.91(10) . . ?
Cu9 O105 H105 113.4 . . ?
Cu2 O105 H105 113.4 . . ?
Cu1 O105 H105 113.4 . . ?
Cu10 O106 Cu2 106.95(10) . . ?
Cu10 O106 Cu3 97.84(10) . . ?
Cu2 O106 Cu3 100.49(10) . . ?
Cu10 O106 H106 116.3 . . ?
Cu2 O106 H106 116.3 . . ?
Cu3 O106 H106 116.3 . . ?
Cu10 O107 Cu3 98.86(10) . . ?
Cu10 O107 Cu4 111.23(11) . . ?
Cu3 O107 Cu4 98.39(10) . . ?
Cu10 O107 H107 115.3 . . ?
Cu3 O107 H107 115.3 . . ?
Cu4 O107 H107 115.3 . . ?
Cu9 O108 Cu4 113.98(14) 5_666 . ?
Cu9 O108 Cu5 93.89(10) 5_666 . ?
Cu4 O108 Cu5 92.98(10) . . ?
Cu9 O108 H108 117.1 5_666 . ?
Cu4 O108 H108 117.1 . . ?
Cu5 O108 H108 117.1 . . ?
Cu6 O109 Cu9 106.55(11) . 5_666 ?
Cu6 O109 Cu5 95.82(10) . . ?
Cu9 O109 Cu5 101.69(11) 5_666 . ?
Cu6 O109 H109 116.6 . . ?
Cu9 O109 H109 116.6 5_666 . ?
Cu5 O109 H109 116.6 . . ?
Cu9 O110 Cu8 118.16(11) . . ?
Cu9 O110 Cu1 93.14(9) . . ?
Cu8 O110 Cu1 101.49(10) . . ?
Cu9 O110 H110 113.8 . . ?
Cu8 O110 H110 113.8 . . ?
Cu1 O110 H110 113.8 . . ?
Cu10 O111 Cu8 125.24(11) 5_666 . ?
Cu10 O111 Cu7 97.29(10) 5_666 . ?
Cu8 O111 Cu7 96.40(10) . . ?
Cu10 O111 H111 111.6 5_666 . ?
Cu8 O111 H111 111.6 . . ?
Cu7 O111 H111 111.6 . . ?
Cu10 O112 Cu6 114.97(12) . 5_666 ?
Cu10 O112 Cu7 95.63(10) . 5_666 ?
Cu6 O112 Cu7 96.56(10) 5_666 5_666 ?
Cu10 O112 H112 115.5 . . ?
Cu6 O112 H112 115.5 5_666 . ?
Cu7 O112 H112 115.5 5_666 . ?

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 C2 O2 0.3(5) . . . . ?
Cu1 O1 C2 C3 -177.2(3) . . . . ?
O2 C2 C3 C4 13.9(6) . . . . ?
O1 C2 C3 C4 -168.5(4) . . . . ?
O2 C2 C3 C6 134.9(4) . . . . ?
O1 C2 C3 C6 -47.5(5) . . . . ?
O2 C2 C3 C5 -106.2(5) . . . . ?
O1 C2 C3 C5 71.4(5) . . . . ?
Cu4 O12 C12 O11 -14.3(5) . . . . ?
Cu4 O12 C12 C13 162.9(3) . . . . ?
Cu3 O11 C12 O12 15.6(5) . . . . ?
Cu3 O11 C12 C13 -161.6(3) . . . . ?
O12 C12 C13 C15 45.2(5) . . . . ?
O11 C12 C13 C15 -137.5(4) . . . . ?
O12 C12 C13 C16 170.2(4) . . . . ?
O11 C12 C13 C16 -12.4(5) . . . . ?
O12 C12 C13 C14 -72.2(4) . . . . ?
O11 C12 C13 C14 105.2(4) . . . . ?
Cu7 O21 C22 O22 -18.1(5) . . . . ?
Cu7 O21 C22 C23 160.8(2) . . . . ?
O22 C22 C23 C24 -0.3(5) . . . . ?
O21 C22 C23 C24 -179.3(4) . . . . ?
O22 C22 C23 C25 119.7(5) . . . . ?
O21 C22 C23 C25 -59.3(5) . . . . ?
O22 C22 C23 C26 -121.3(4) . . . . ?
O21 C22 C23 C26 59.7(5) . . . . ?
Cu8 O32 C32 O31 13.5(5) . . . . ?
Cu8 O32 C32 C33 -168.2(2) . . . . ?
Cu7 O31 C32 O32 0.3(5) . . . . ?
Cu7 O31 C32 C33 -178.0(2) . . . . ?
O32 C32 C33 C36 -112.1(4) . . . . ?
O31 C32 C33 C36 66.3(5) . . . . ?
O32 C32 C33 C35 127.8(4) . . . . ?
O31 C32 C33 C35 -53.8(5) . . . . ?
O32 C32 C33 C34 6.9(5) . . . . ?
O31 C32 C33 C34 -174.7(4) . . . . ?
O42 C42 C43 C44 -142.1(8) . . . . ?
O41 C42 C43 C44 35.2(10) . . . . ?
O42 C42 C43 C49 21.7(12) . . . . ?
O41 C42 C43 C49 -161.1(11) . . . . ?
O42 C42 C43 C48 -106.0(11) . . . . ?
O41 C42 C43 C48 71.2(11) . . . . ?
O42 C42 C43 C45 49.3(9) . . . . ?
O41 C42 C43 C45 -133.5(8) . . . . ?
O42 C42 C43 C46 -49.3(6) . . . . ?
O41 C42 C43 C46 127.9(5) . . . . ?
O42 C42 C43 C47 140.5(8) . . . . ?
O41 C42 C43 C47 -42.3(8) . . . . ?
O53 C52 C53 C59 75.8(12) . . . . ?
O51 C52 C53 C59 -124.9(11) . . . . ?
O53 C52 C53 C54 -49.7(9) . . . . ?
O51 C52 C53 C54 109.6(6) . . . . ?
O52 C52 C53 C54 -90.4(8) . . . . ?
O53 C52 C53 C55 -172.5(7) . . . . ?
O51 C52 C53 C55 -13.2(7) . . . . ?
O52 C52 C53 C55 146.8(7) . . . . ?
O51 C52 C53 C56 -140.3(9) . . . . ?
O52 C52 C53 C56 19.7(11) . . . . ?
O61 C62 C63 C65 -140.8(4) . . . . ?
O62 C62 C63 C65 44.3(5) . . . . ?
O61 C62 C63 C64 -14.9(5) . . . . ?
O62 C62 C63 C64 170.2(4) . . . . ?
O61 C62 C63 C66 101.0(4) . . . . ?
O62 C62 C63 C66 -74.0(5) . . . . ?
Cu3 N76 C77 C78 -162.0(6) . . . . ?
Cu3 N76 C79 C78 151.7(9) . . . . ?
Cu1 N81 C82 C83 -66.1(4) . . . . ?
Cu5 N91 C92 C93 171.3(11) . . . . ?
Cu5 N91 C94 C95 -73.3(13) . . . . ?

_refine_diff_density_max         1.635
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.102

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_h-m   'P b c a'
_symmetry_int_tables_number      61
_chemical_absolute_configuration .

