# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_Zn_3D
_database_code_depnum_ccdc_archive 'CCDC 2320515'
loop_
_audit_author_name
_audit_author_address
'Jihun Han'
;Pusan National University
South Korea
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_Zn_3D               
; 
RESPONSE: This is a problem caused by synchrotron measurement, 
which measures only one axis.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 N6 O11 Zn'
_chemical_formula_weight         756.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0048 0.0026 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0085 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3273 1.1646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   17.513(4)
_cell_length_b                   14.247(3)
_cell_length_c                   14.249(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.70(3)
_cell_angle_gamma                90
_cell_volume                     3279.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    52899
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.548

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.595
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.789 #  Should be checked
_exptl_absorpt_correction_T_max  1.000 #  Should be checked
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15401
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             7852
_reflns_number_gt                7182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_fraction_full    0.954

_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       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_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)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 3281 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         7852
_refine_ls_number_parameters     472
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.34837(2) 0.21526(2) 0.15596(2) 0.02591(10) Uani 1 1 d . . . . .
C2 C 0.3961(2) 0.1816(3) 0.8137(3) 0.0327(7) Uani 1 1 d . . . . .
H2A H 0.382281 0.177427 0.874043 0.039 Uiso 1 1 calc R U . . .
H2B H 0.386297 0.119845 0.780986 0.039 Uiso 1 1 calc R U . . .
N1 N 0.48366(18) 0.2055(2) 0.8456(2) 0.0275(6) Uani 1 1 d . . . . .
C3 C 0.3396(2) 0.2527(3) 0.7408(3) 0.0355(8) Uani 1 1 d . . . . .
H3A H 0.282914 0.245069 0.737252 0.043 Uiso 1 1 calc R U . . .
H3B H 0.358127 0.316473 0.764449 0.043 Uiso 1 1 calc R U . . .
O4 O 0.34176(19) 0.23801(17) 0.6430(2) 0.0316(5) Uani 1 1 d . . . . .
C5 C 0.3045(2) 0.3012(2) 0.5674(3) 0.0269(7) Uani 1 1 d . . . . .
C6 C 0.2605(2) 0.3788(3) 0.5740(3) 0.0327(8) Uani 1 1 d . . . . .
H6 H 0.252954 0.391428 0.634547 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2267(2) 0.4394(3) 0.4900(3) 0.0356(8) Uani 1 1 d . . . . .
H7 H 0.198308 0.493557 0.496158 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2343(2) 0.4215(2) 0.3998(3) 0.0318(7) Uani 1 1 d . . . . .
H8 H 0.210712 0.462556 0.344434 0.038 Uiso 1 1 calc R U . . .
C9 C 0.27760(19) 0.3409(2) 0.3902(2) 0.0254(6) Uani 1 1 d . . . . .
C10 C 0.31459(19) 0.2797(2) 0.4756(3) 0.0255(6) Uani 1 1 d . . . . .
C11 C 0.3587(2) 0.2011(2) 0.4622(3) 0.0283(7) Uani 1 1 d . . . . .
H11 H 0.384287 0.159742 0.516749 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3642(2) 0.1852(3) 0.3715(3) 0.0274(7) Uani 1 1 d . . . . .
H12 H 0.394166 0.132665 0.364917 0.033 Uiso 1 1 calc R U . . .
N13 N 0.32777(18) 0.2426(2) 0.2884(2) 0.0276(6) Uani 1 1 d . . . . .
C14 C 0.2862(2) 0.3170(3) 0.2991(3) 0.0290(7) Uani 1 1 d . . . . .
H14 H 0.260996 0.356031 0.242294 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5198(2) 0.1837(3) 0.7716(3) 0.0294(7) Uani 1 1 d . . . . .
H15A H 0.476403 0.184134 0.702891 0.035 Uiso 1 1 calc R U . . .
H15B H 0.544389 0.120904 0.784821 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5855(2) 0.2554(3) 0.7782(3) 0.0329(8) Uani 1 1 d . . . . .
H16A H 0.625079 0.262130 0.848669 0.040 Uiso 1 1 calc R U . . .
H16B H 0.615666 0.236209 0.736015 0.040 Uiso 1 1 calc R U . . .
O17 O 0.54265(15) 0.34190(18) 0.7420(2) 0.0351(6) Uani 1 1 d . . . . .
C18 C 0.5845(2) 0.4235(3) 0.7663(3) 0.0285(7) Uani 1 1 d . . . . .
C19 C 0.6689(2) 0.4340(3) 0.8104(3) 0.0339(8) Uani 1 1 d . . . . .
H19 H 0.703496 0.380963 0.827488 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7036(2) 0.5251(3) 0.8299(3) 0.0358(8) Uani 1 1 d . . . . .
H20 H 0.761443 0.531327 0.859370 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6564(2) 0.6038(3) 0.8076(3) 0.0329(7) Uani 1 1 d . . . . .
H21 H 0.680977 0.663555 0.822172 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5690(2) 0.5941(3) 0.7619(3) 0.0277(7) Uani 1 1 d . . . . .
C23 C 0.5330(2) 0.5044(2) 0.7418(3) 0.0261(6) Uani 1 1 d . . . . .
C24 C 0.4464(2) 0.4977(2) 0.6970(3) 0.0312(7) Uani 1 1 d . . . . .
H24 H 0.420639 0.438573 0.682608 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4000(2) 0.5772(3) 0.6745(3) 0.0314(7) Uani 1 1 d . . . . .
H25 H 0.342101 0.571084 0.644572 0.038 Uiso 1 1 calc R U . . .
N26 N 0.43272(18) 0.6654(2) 0.6931(2) 0.0271(6) Uani 1 1 d . . . . .
C27 C 0.5150(2) 0.6718(2) 0.7363(3) 0.0273(7) Uani 1 1 d . . . . .
H27 H 0.538576 0.732094 0.750715 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5331(2) 0.1653(2) 0.9455(3) 0.0324(7) Uani 1 1 d . . . . .
H28A H 0.587930 0.148787 0.947298 0.039 Uiso 1 1 calc R U . . .
H28B H 0.506495 0.107363 0.954533 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5432(2) 0.2311(2) 1.0329(3) 0.0308(7) Uani 1 1 d . . . . .
H29A H 0.488993 0.255384 1.026333 0.037 Uiso 1 1 calc R U . . .
H29B H 0.567224 0.197145 1.097502 0.037 Uiso 1 1 calc R U . . .
O30 O 0.59665(16) 0.30814(19) 1.0320(2) 0.0359(6) Uani 1 1 d . . . . .
C31 C 0.5679(2) 0.3975(3) 1.0152(3) 0.0286(7) Uani 1 1 d . . . . .
C32 C 0.4862(2) 0.4244(3) 0.9736(3) 0.0323(7) Uani 1 1 d . . . . .
H32 H 0.444332 0.378649 0.951595 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4652(2) 0.5202(3) 0.9640(3) 0.0378(9) Uani 1 1 d . . . . .
H33 H 0.409021 0.537230 0.936705 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5234(2) 0.5888(3) 0.9928(3) 0.0354(8) Uani 1 1 d . . . . .
H34 H 0.507743 0.652362 0.985804 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6080(2) 0.5632(2) 1.0336(3) 0.0278(7) Uani 1 1 d . . . . .
C36 C 0.6306(2) 0.4676(2) 1.0434(2) 0.0245(6) Uani 1 1 d . . . . .
C37 C 0.7156(2) 0.4464(3) 1.0813(3) 0.0308(7) Uani 1 1 d . . . . .
H37 H 0.732858 0.383408 1.087808 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7727(2) 0.5159(3) 1.1086(3) 0.0321(7) Uani 1 1 d . . . . .
H38 H 0.828996 0.499369 1.132188 0.039 Uiso 1 1 calc R U . . .
N39 N 0.75233(19) 0.6092(2) 1.1034(2) 0.0266(6) Uani 1 1 d . . . . .
C40 C 0.6725(2) 0.6301(2) 1.0665(3) 0.0293(7) Uani 1 1 d . . . . .
H40 H 0.657668 0.693824 1.061905 0.035 Uiso 1 1 calc R U . . .
N1A N 0.26942(19) 0.2960(2) -0.0235(2) 0.0317(6) Uani 1 1 d . . . . .
O2A O 0.32991(18) 0.2400(2) -0.0042(2) 0.0392(6) Uani 1 1 d . . . . .
O3A O 0.24637(16) 0.31497(19) 0.0473(2) 0.0326(5) Uani 1 1 d . . . . .
O4A O 0.2337(2) 0.3301(2) -0.1091(2) 0.0508(8) Uani 1 1 d . . . . .
N1B N 0.5559(3) -0.0222(3) 0.1168(3) 0.0504(10) Uani 1 1 d . . . . .
O2B O 0.6016(3) 0.0307(3) 0.1825(3) 0.0764(12) Uani 1 1 d . . . . .
O3B O 0.4794(2) -0.0081(2) 0.0827(3) 0.0509(8) Uani 1 1 d . . . . .
O4B O 0.5850(4) -0.0888(4) 0.0857(4) 0.107(2) Uani 1 1 d . . . . .
O1C O 0.44217(18) 0.1203(2) 0.2002(3) 0.0372(7) Uani 1 1 d . . . . .
H1C H 0.479(4) 0.118(4) 0.258(4) 0.056 Uiso 1 1 d . U . . .
H2C H 0.459(4) 0.079(4) 0.170(4) 0.056 Uiso 1 1 d . U . . .
O1D O 0.5620(2) 0.1270(3) 0.3850(3) 0.0686(11) Uani 1 1 d . . . . .
H1D H 0.568(5) 0.124(6) 0.452(6) 0.103 Uiso 1 1 d . U . . .
H2D H 0.608(5) 0.130(6) 0.387(6) 0.103 Uiso 1 1 d . 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
Zn1 O1C 2.031(3) . ?
Zn1 N13 2.091(3) . ?
Zn1 N39 2.168(3) 3_444 ?
Zn1 N26 2.179(3) 2_564 ?
Zn1 O2A 2.206(3) . ?
Zn1 O3A 2.339(3) . ?
C2 N1 1.462(5) . ?
C2 C3 1.513(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
N1 C15 1.457(4) . ?
N1 C28 1.467(4) . ?
C3 O4 1.424(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
O4 C5 1.362(4) . ?
C5 C6 1.371(5) . ?
C5 C10 1.419(5) . ?
C6 C7 1.408(6) . ?
C6 H6 0.9400 . ?
C7 C8 1.366(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.412(5) . ?
C8 H8 0.9400 . ?
C9 C14 1.405(5) . ?
C9 C10 1.432(5) . ?
C10 C11 1.414(5) . ?
C11 C12 1.352(5) . ?
C11 H11 0.9400 . ?
C12 N13 1.376(5) . ?
C12 H12 0.9400 . ?
N13 C14 1.327(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.514(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 O17 1.432(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
O17 C18 1.346(5) . ?
C18 C19 1.373(5) . ?
C18 C23 1.422(5) . ?
C19 C20 1.414(6) . ?
C19 H19 0.9400 . ?
C20 C21 1.356(6) . ?
C20 H20 0.9400 . ?
C21 C22 1.420(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.405(5) . ?
C22 C27 1.410(5) . ?
C23 C24 1.404(5) . ?
C24 C25 1.358(5) . ?
C24 H24 0.9400 . ?
C25 N26 1.365(5) . ?
C25 H25 0.9400 . ?
N26 C27 1.335(4) . ?
C27 H27 0.9400 . ?
C28 C29 1.514(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 O30 1.446(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
O30 C31 1.356(4) . ?
C31 C32 1.375(5) . ?
C31 C36 1.422(5) . ?
C32 C33 1.406(6) . ?
C32 H32 0.9400 . ?
C33 C34 1.356(6) . ?
C33 H33 0.9400 . ?
C34 C35 1.415(5) . ?
C34 H34 0.9400 . ?
C35 C36 1.410(5) . ?
C35 C40 1.412(5) . ?
C36 C37 1.406(5) . ?
C37 C38 1.353(5) . ?
C37 H37 0.9400 . ?
C38 N39 1.372(5) . ?
C38 H38 0.9400 . ?
N39 C40 1.324(5) . ?
C40 H40 0.9400 . ?
N1A O4A 1.235(4) . ?
N1A O3A 1.253(4) . ?
N1A O2A 1.269(5) . ?
N1B O2B 1.228(7) . ?
N1B O4B 1.238(6) . ?
N1B O3B 1.252(5) . ?
O1C H1C 0.83(6) . ?
O1C H2C 0.85(6) . ?
O1D H1D 0.91(8) . ?
O1D H2D 0.80(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1C Zn1 N13 104.17(14) . . ?
O1C Zn1 N39 94.01(10) . 3_444 ?
N13 Zn1 N39 93.47(12) . 3_444 ?
O1C Zn1 N26 93.03(12) . 2_564 ?
N13 Zn1 N26 88.44(11) . 2_564 ?
N39 Zn1 N26 172.02(12) 3_444 2_564 ?
O1C Zn1 O2A 101.85(13) . . ?
N13 Zn1 O2A 153.73(11) . . ?
N39 Zn1 O2A 88.25(12) 3_444 . ?
N26 Zn1 O2A 86.64(11) 2_564 . ?
O1C Zn1 O3A 158.33(12) . . ?
N13 Zn1 O3A 97.50(11) . . ?
N39 Zn1 O3A 84.37(11) 3_444 . ?
N26 Zn1 O3A 87.71(10) 2_564 . ?
O2A Zn1 O3A 56.55(10) . . ?
N1 C2 C3 112.8(3) . . ?
N1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C15 N1 C2 115.0(3) . . ?
C15 N1 C28 111.2(3) . . ?
C2 N1 C28 111.4(3) . . ?
O4 C3 C2 108.5(3) . . ?
O4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
O4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C5 O4 C3 119.5(3) . . ?
O4 C5 C6 126.0(3) . . ?
O4 C5 C10 113.3(3) . . ?
C6 C5 C10 120.7(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C14 C9 C8 122.7(3) . . ?
C14 C9 C10 117.6(3) . . ?
C8 C9 C10 119.8(3) . . ?
C11 C10 C5 124.3(3) . . ?
C11 C10 C9 117.3(3) . . ?
C5 C10 C9 118.4(3) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 N13 122.9(3) . . ?
C11 C12 H12 118.6 . . ?
N13 C12 H12 118.6 . . ?
C14 N13 C12 117.9(3) . . ?
C14 N13 Zn1 123.1(3) . . ?
C12 N13 Zn1 118.8(2) . . ?
N13 C14 C9 123.9(3) . . ?
N13 C14 H14 118.0 . . ?
C9 C14 H14 118.0 . . ?
N1 C15 C16 110.1(3) . . ?
N1 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
O17 C16 C15 106.1(3) . . ?
O17 C16 H16A 110.5 . . ?
C15 C16 H16A 110.5 . . ?
O17 C16 H16B 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C18 O17 C16 119.5(3) . . ?
O17 C18 C19 126.6(3) . . ?
O17 C18 C23 113.9(3) . . ?
C19 C18 C23 119.5(3) . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 122.5(3) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C27 117.3(3) . . ?
C23 C22 C21 120.1(3) . . ?
C27 C22 C21 122.5(3) . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 C18 121.9(3) . . ?
C22 C23 C18 119.7(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 N26 123.7(3) . . ?
C24 C25 H25 118.2 . . ?
N26 C25 H25 118.2 . . ?
C27 N26 C25 116.8(3) . . ?
C27 N26 Zn1 124.7(2) . 2_565 ?
C25 N26 Zn1 118.5(2) . 2_565 ?
N26 C27 C22 124.2(3) . . ?
N26 C27 H27 117.9 . . ?
C22 C27 H27 117.9 . . ?
N1 C28 C29 113.2(3) . . ?
N1 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N1 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
O30 C29 C28 109.5(3) . . ?
O30 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O30 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C31 O30 C29 121.1(3) . . ?
O30 C31 C32 126.2(3) . . ?
O30 C31 C36 114.6(3) . . ?
C32 C31 C36 119.2(3) . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C40 117.4(3) . . ?
C36 C35 C34 120.0(3) . . ?
C40 C35 C34 122.6(3) . . ?
C37 C36 C35 117.4(3) . . ?
C37 C36 C31 123.0(3) . . ?
C35 C36 C31 119.6(3) . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 N39 123.0(3) . . ?
C37 C38 H38 118.5 . . ?
N39 C38 H38 118.5 . . ?
C40 N39 C38 116.9(3) . . ?
C40 N39 Zn1 122.8(3) . 3_556 ?
C38 N39 Zn1 120.4(2) . 3_556 ?
N39 C40 C35 124.6(3) . . ?
N39 C40 H40 117.7 . . ?
C35 C40 H40 117.7 . . ?
O4A N1A O3A 120.9(3) . . ?
O4A N1A O2A 121.6(3) . . ?
O3A N1A O2A 117.5(3) . . ?
N1A O2A Zn1 95.9(2) . . ?
N1A O3A Zn1 90.1(2) . . ?
O2B N1B O4B 120.4(5) . . ?
O2B N1B O3B 118.9(4) . . ?
O4B N1B O3B 120.7(5) . . ?
Zn1 O1C H1C 124(4) . . ?
Zn1 O1C H2C 135(4) . . ?
H1C O1C H2C 101(5) . . ?
H1D O1D H2D 105(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1C H1C O1D 0.83(6) 1.84(6) 2.662(5) 174(6) . yes
O1C H2C O2B 0.85(6) 2.53(6) 3.167(6) 133(5) . yes
O1C H2C O3B 0.85(6) 1.89(6) 2.723(5) 169(5) . yes
O1D H1D O4B 0.91(8) 1.88(8) 2.783(6) 168(8) 2 yes
O1D H2D O4A 0.80(8) 2.25(9) 3.036(5) 168(9) 4 yes

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_Ni_cage_sq
_database_code_depnum_ccdc_archive 'CCDC 2320518'
loop_
_audit_author_name
_audit_author_address
'Jihun Han'
;Pusan National University
South Korea
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_Ni_cage_sq          
; 
RESPONSE: The crystal size is too small to get data, 
so the R factor is a little high but acceptable.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H84 N14 Ni3 O31'
_chemical_formula_weight         1841.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3447 1.0913 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

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

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

_cell_length_a                   14.608(2)
_cell_length_b                   14.608(2)
_cell_length_c                   24.244(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4480.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    76380
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29637
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5514
_reflns_number_gt                3073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5514
_refine_ls_number_parameters     294
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.1458
_refine_ls_wR_factor_ref         0.4034
_refine_ls_wR_factor_gt          0.3727
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_restrained_S_all      1.411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.57868(14) 0.09949(12) 0.25055(6) 0.0965(6) Uani 1 1 d . U . . .
O1 O 0.6192(7) 0.1461(7) 0.5386(3) 0.0908(18) Uani 1 1 d . U . . .
O2 O 0.5367(7) 0.1505(8) -0.0367(3) 0.102(2) Uani 1 1 d . U . . .
O3 O 0.6841(7) 0.2575(6) 0.2491(3) 0.0902(18) Uani 1 1 d . U . . .
O4 O 0.4751(10) -0.0622(8) 0.2536(4) 0.134(3) Uani 1 1 d . U . . .
O5 O 0.4530(7) 0.1196(8) 0.2704(3) 0.110(2) Uani 1 1 d . U . . .
O7 O 0.7111(12) 0.0793(12) 0.2296(5) 0.160(4) Uani 1 1 d D U . . .
O8 O 0.759(2) 0.030(3) 0.1559(6) 0.315(11) Uani 1 1 d D U . . .
N2 N 0.666667 0.333333 0.6029(6) 0.082(3) Uani 1 3 d S TU P . .
N3 N 0.5422(8) 0.1019(8) 0.1664(4) 0.093(2) Uani 1 1 d . U . . .
N4 N 0.666667 0.333333 -0.1053(7) 0.100(4) Uani 1 3 d S TU P . .
C1 C 0.6432(6) 0.0332(5) 0.35757(17) 0.103(3) Uani 1 1 d G U . . .
H1 H 0.657363 -0.009567 0.333480 0.124 Uiso 1 1 calc R U . . .
N1 N 0.6139(6) 0.1030(5) 0.33609(18) 0.103(2) Uani 1 1 d G U . . .
C2 C 0.5932(6) 0.1655(5) 0.3713(2) 0.100(3) Uani 1 1 d G U . . .
H2 H 0.573107 0.213220 0.356658 0.120 Uiso 1 1 calc R U . . .
C3 C 0.6019(6) 0.1583(5) 0.4281(2) 0.091(2) Uani 1 1 d G U . . .
H3 H 0.587778 0.201043 0.452151 0.109 Uiso 1 1 calc R U . . .
C4 C 0.6313(4) 0.0885(4) 0.44954(17) 0.086(2) Uani 1 1 d G U . . .
C5 C 0.6520(4) 0.0260(4) 0.41430(18) 0.094(2) Uani 1 1 d G U . . .
C6 C 0.6813(6) -0.0438(5) 0.4358(2) 0.101(3) Uani 1 1 d G U . . .
H6 H 0.695460 -0.086587 0.411682 0.121 Uiso 1 1 calc R U . . .
C7 C 0.6901(7) -0.0511(5) 0.4925(3) 0.104(3) Uani 1 1 d G U . . .
H7 H 0.710132 -0.098768 0.507175 0.125 Uiso 1 1 calc R U . . .
C8 C 0.6694(6) 0.0115(6) 0.52774(19) 0.098(2) Uani 1 1 d G U . . .
H8 H 0.675342 0.006535 0.566511 0.118 Uiso 1 1 calc R U . . .
C9 C 0.6400(6) 0.0813(5) 0.50627(17) 0.092(2) Uani 1 1 d G U . . .
N5 N 0.666667 0.333333 0.2493(6) 0.081(3) Uani 1 3 d S TU P . .
N6 N 0.7745(16) 0.061(2) 0.2049(6) 0.215(5) Uani 1 1 d D U . . .
C10 C 0.6349(10) 0.1470(10) 0.5967(4) 0.088(2) Uani 1 1 d . U . . .
H10A H 0.709224 0.167759 0.604896 0.106 Uiso 1 1 calc R U . . .
H10B H 0.588209 0.075981 0.612436 0.106 Uiso 1 1 calc R U . . .
C11 C 0.6083(10) 0.2270(9) 0.6209(4) 0.088(2) Uani 1 1 d . U . . .
H11A H 0.532731 0.201361 0.613369 0.105 Uiso 1 1 calc R U . . .
H11B H 0.616357 0.226651 0.661440 0.105 Uiso 1 1 calc R U . . .
C12 C 0.4467(11) 0.0478(11) 0.1500(5) 0.103(3) Uani 1 1 d . U . . .
H12 H 0.395020 0.007458 0.177078 0.124 Uiso 1 1 calc R U . . .
C13 C 0.4094(11) 0.0419(10) 0.0935(5) 0.093(2) Uani 1 1 d . U . . .
C14 C 0.3054(11) -0.0215(12) 0.0784(5) 0.106(3) Uani 1 1 d . U . . .
H14 H 0.254302 -0.063100 0.105455 0.127 Uiso 1 1 calc R U . . .
C15 C 0.2749(12) -0.0249(12) 0.0247(5) 0.104(3) Uani 1 1 d . U . . .
H15 H 0.202927 -0.067483 0.014286 0.125 Uiso 1 1 calc R U . . .
C16 C 0.3532(12) 0.0365(11) -0.0151(5) 0.100(3) Uani 1 1 d . U . . .
H16 H 0.333027 0.035326 -0.052461 0.120 Uiso 1 1 calc R U . . .
C17 C 0.4583(11) 0.0979(11) -0.0004(5) 0.094(2) Uani 1 1 d . U . . .
C18 C 0.4927(10) 0.1034(9) 0.0541(5) 0.091(2) Uani 1 1 d . U . . .
C19 C 0.5906(10) 0.1597(10) 0.0736(4) 0.090(2) Uani 1 1 d . U . . .
H19 H 0.644726 0.202845 0.048273 0.108 Uiso 1 1 calc R U . . .
C20 C 0.6201(10) 0.1605(10) 0.1287(5) 0.097(3) Uani 1 1 d . U . . .
H20 H 0.692057 0.200472 0.139644 0.117 Uiso 1 1 calc R U . . .
C21 C 0.5105(11) 0.1572(11) -0.0934(5) 0.100(3) Uani 1 1 d . U . . .
H21A H 0.464864 0.189347 -0.095497 0.121 Uiso 1 1 calc R U . . .
H21B H 0.472015 0.085787 -0.110001 0.121 Uiso 1 1 calc R U . . .
C22 C 0.6103(11) 0.2233(11) -0.1234(5) 0.102(3) Uani 1 1 d . U . . .
H22A H 0.656896 0.192784 -0.118426 0.122 Uiso 1 1 calc R U . . .
H22B H 0.594615 0.221090 -0.163252 0.122 Uiso 1 1 calc R U . . .
O9 O 0.8526(18) 0.066(3) 0.2298(10) 0.299(8) Uani 1 1 d D 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
Ni1 O3 2.036(8) . ?
Ni1 O5 2.056(10) . ?
Ni1 O4 2.073(10) . ?
Ni1 N3 2.114(10) . ?
Ni1 N1 2.131(4) . ?
Ni1 O7 2.158(11) . ?
O1 C9 1.375(9) . ?
O1 C10 1.426(12) . ?
O2 C17 1.340(15) . ?
O2 C21 1.444(14) . ?
O3 N5 1.254(8) . ?
O7 N6 1.238(8) . ?
O8 N6 1.253(9) . ?
N2 C11 1.416(12) 2_655 ?
N2 C11 1.416(12) . ?
N2 C11 1.416(12) 3_665 ?
N3 C12 1.274(17) . ?
N3 C20 1.375(16) . ?
N4 C22 1.460(14) . ?
N4 C22 1.460(13) 2_655 ?
N4 C22 1.460(13) 3_665 ?
C1 N1 1.3900 . ?
C1 C5 1.3900 . ?
C1 H1 0.9500 . ?
N1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
N6 O9 1.261(9) . ?
C10 C11 1.522(16) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.461(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(2) . ?
C13 C18 1.452(18) . ?
C14 C15 1.368(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.421(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(16) . ?
C18 C19 1.330(18) . ?
C19 C20 1.400(16) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.475(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ni1 O5 93.7(4) . . ?
O3 Ni1 O4 178.0(4) . . ?
O5 Ni1 O4 87.7(5) . . ?
O3 Ni1 N3 91.0(3) . . ?
O5 Ni1 N3 88.5(4) . . ?
O4 Ni1 N3 90.4(4) . . ?
O3 Ni1 N1 87.3(3) . . ?
O5 Ni1 N1 89.5(3) . . ?
O4 Ni1 N1 91.3(3) . . ?
N3 Ni1 N1 177.3(3) . . ?
O3 Ni1 O7 86.0(5) . . ?
O5 Ni1 O7 179.7(5) . . ?
O4 Ni1 O7 92.6(6) . . ?
N3 Ni1 O7 91.5(4) . . ?
N1 Ni1 O7 90.6(4) . . ?
C9 O1 C10 118.6(7) . . ?
C17 O2 C21 119.0(10) . . ?
N5 O3 Ni1 129.0(6) . . ?
N6 O7 Ni1 163.9(10) . . ?
C11 N2 C11 111.0(7) 2_655 . ?
C11 N2 C11 111.0(7) 2_655 3_665 ?
C11 N2 C11 111.0(7) . 3_665 ?
C12 N3 C20 119.2(10) . . ?
C12 N3 Ni1 119.8(8) . . ?
C20 N3 Ni1 121.0(8) . . ?
C22 N4 C22 111.4(7) . 2_655 ?
C22 N4 C22 111.4(7) . 3_665 ?
C22 N4 C22 111.4(7) 2_655 3_665 ?
N1 C1 C5 120.0 . . ?
N1 C1 H1 120.0 . . ?
C5 C1 H1 120.0 . . ?
C2 N1 C1 120.0 . . ?
C2 N1 Ni1 119.0(3) . . ?
C1 N1 Ni1 120.4(3) . . ?
N1 C2 C3 120.0 . . ?
N1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C9 120.0 . . ?
C5 C4 C9 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C1 120.0 . . ?
C6 C5 C1 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O1 C9 C8 123.2(4) . . ?
O1 C9 C4 116.8(4) . . ?
C8 C9 C4 120.0 . . ?
O3 N5 O3 120.001(16) . 2_655 ?
O3 N5 O3 120.001(15) . 3_665 ?
O3 N5 O3 119.994(15) 2_655 3_665 ?
O7 N6 O8 121.1(10) . . ?
O7 N6 O9 120.6(10) . . ?
O8 N6 O9 118.1(10) . . ?
O1 C10 C11 106.7(9) . . ?
O1 C10 H10A 110.4 . . ?
C11 C10 H10A 110.4 . . ?
O1 C10 H10B 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
N2 C11 C10 118.6(9) . . ?
N2 C11 H11A 107.7 . . ?
C10 C11 H11A 107.7 . . ?
N2 C11 H11B 107.7 . . ?
C10 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
N3 C12 C13 126.1(12) . . ?
N3 C12 H12 117.0 . . ?
C13 C12 H12 117.0 . . ?
C14 C13 C18 122.9(11) . . ?
C14 C13 C12 122.9(12) . . ?
C18 C13 C12 114.1(12) . . ?
C15 C14 C13 120.5(13) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 118.6(14) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 121.1(12) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O2 C17 C16 123.8(11) . . ?
O2 C17 C18 114.0(11) . . ?
C16 C17 C18 122.0(12) . . ?
C19 C18 C17 128.0(12) . . ?
C19 C18 C13 117.2(11) . . ?
C17 C18 C13 114.8(11) . . ?
C18 C19 C20 125.2(11) . . ?
C18 C19 H19 117.4 . . ?
C20 C19 H19 117.4 . . ?
N3 C20 C19 118.2(11) . . ?
N3 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
O2 C21 C22 107.8(11) . . ?
O2 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O2 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
N4 C22 C21 113.7(10) . . ?
N4 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
N4 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?

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
C5 C1 N1 C2 0.0 . . . . ?
C5 C1 N1 Ni1 -171.2(4) . . . . ?
C1 N1 C2 C3 0.0 . . . . ?
Ni1 N1 C2 C3 171.3(4) . . . . ?
N1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C9 180.0 . . . . ?
C3 C4 C5 C6 180.0 . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C1 0.0 . . . . ?
C9 C4 C5 C1 180.0 . . . . ?
N1 C1 C5 C4 0.0 . . . . ?
N1 C1 C5 C6 180.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C1 C5 C6 C7 180.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C10 O1 C9 C8 4.1(11) . . . . ?
C10 O1 C9 C4 -175.4(7) . . . . ?
C7 C8 C9 O1 -179.4(7) . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C3 C4 C9 O1 -0.5(7) . . . . ?
C5 C4 C9 O1 179.5(7) . . . . ?
C3 C4 C9 C8 180.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
Ni1 O3 N5 O3 178.9(6) . . . 2_655 ?
Ni1 O3 N5 O3 -2(2) . . . 3_665 ?
Ni1 O7 N6 O8 -3(9) . . . . ?
Ni1 O7 N6 O9 -177(5) . . . . ?
C9 O1 C10 C11 178.7(9) . . . . ?
C11 N2 C11 C10 -67.8(17) 2_655 . . . ?
C11 N2 C11 C10 168.4(10) 3_665 . . . ?
O1 C10 C11 N2 -59.6(14) . . . . ?
C20 N3 C12 C13 -1(2) . . . . ?
Ni1 N3 C12 C13 179.7(10) . . . . ?
N3 C12 C13 C14 177.6(14) . . . . ?
N3 C12 C13 C18 1.3(19) . . . . ?
C18 C13 C14 C15 -3(2) . . . . ?
C12 C13 C14 C15 -179.2(13) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C17 1(2) . . . . ?
C21 O2 C17 C16 9.6(19) . . . . ?
C21 O2 C17 C18 -175.4(11) . . . . ?
C15 C16 C17 O2 174.2(12) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
O2 C17 C18 C19 5.5(19) . . . . ?
C16 C17 C18 C19 -179.3(13) . . . . ?
O2 C17 C18 C13 -176.6(10) . . . . ?
C16 C17 C18 C13 -1.4(18) . . . . ?
C14 C13 C18 C19 -178.5(14) . . . . ?
C12 C13 C18 C19 -2.3(17) . . . . ?
C14 C13 C18 C17 3.3(18) . . . . ?
C12 C13 C18 C17 179.5(11) . . . . ?
C17 C18 C19 C20 -179.0(12) . . . . ?
C13 C18 C19 C20 3(2) . . . . ?
C12 N3 C20 C19 1.3(18) . . . . ?
Ni1 N3 C20 C19 -179.3(9) . . . . ?
C18 C19 C20 N3 -3(2) . . . . ?
C17 O2 C21 C22 177.1(11) . . . . ?
C22 N4 C22 C21 162.9(12) 2_655 . . . ?
C22 N4 C22 C21 -72(2) 3_665 . . . ?
O2 C21 C22 N4 -65.9(15) . . . . ?

_refine_diff_density_max         1.253
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.163






















####################################################################### 
# 
# 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_Zn_cage
_database_code_depnum_ccdc_archive 'CCDC 2320516'
loop_
_audit_author_name
_audit_author_address
'Jihun Han'
;Pusan National University
South Korea
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H66 N16 O24 Zn3'
_chemical_formula_weight         1711.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2964 1.4009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   11.732(2)
_cell_length_b                   23.592(5)
_cell_length_c                   14.243(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.45(3)
_cell_angle_gamma                90
_cell_volume                     3669.1(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    82686
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.020
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43185
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.513
_diffrn_reflns_theta_max         33.466
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12608
_reflns_number_gt                6604
_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1485P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         12608
_refine_ls_number_parameters     646
_refine_ls_number_restraints     677
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2678
_refine_ls_wR_factor_gt          0.2322
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.003
_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
N2 N 0.2578(4) 0.2439(4) 0.1324(3) 0.0521(15) Uani 0.5 1 d D U P A -6
O4 O 0.2195(4) 0.2569(7) 0.0412(3) 0.050(3) Uani 0.5 1 d D U P A -6
O5 O 0.3057(5) 0.2829(3) 0.1946(4) 0.0581(14) Uani 0.5 1 d D U P A -6
O6 O 0.2544(6) 0.1960(2) 0.1687(5) 0.0629(15) Uani 0.5 1 d D U P A -6
N4 N 0.9368(8) 0.2508(5) 0.6622(4) 0.093(2) Uani 0.474(3) 1 d D U P B -5
O10 O 0.8740(12) 0.2083(4) 0.6278(7) 0.142(4) Uani 0.474(3) 1 d D U P B -5
O11 O 0.9461(9) 0.2840(3) 0.5992(5) 0.092(2) Uani 0.474(3) 1 d D U P B -5
O12 O 0.9715(14) 0.2698(4) 0.7493(5) 0.175(6) Uani 0.474(3) 1 d D U P B -5
N6 N 0.9034(6) 0.2659(3) 0.1093(6) 0.085(2) Uani 0.5 1 d D U P C -3
O16 O 0.8422(6) 0.2288(3) 0.1262(5) 0.095(2) Uani 0.5 1 d D U P C -3
O17 O 0.8447(11) 0.3071(4) 0.0557(11) 0.172(5) Uani 0.5 1 d D U P C -3
O18 O 1.0163(6) 0.2639(4) 0.1379(6) 0.108(3) Uani 0.5 1 d D U P C -3
N3 N 0.6209(7) 0.2376(4) -0.1434(6) 0.080(3) Uani 0.436(5) 1 d D U P C -1
O7 O 0.5843(8) 0.2673(3) -0.0857(5) 0.085(2) Uani 0.436(5) 1 d D U P C -1
O8 O 0.5983(9) 0.2590(11) -0.2306(6) 0.117(5) Uani 0.436(5) 1 d D U P C -1
O9 O 0.6803(8) 0.1942(3) -0.1075(6) 0.091(2) Uani 0.436(5) 1 d D U P C -1
Zn1 Zn 0.66450(6) 0.250000 0.06702(5) 0.0636(2) Uani 1 2 d S TU P . .
O1 O 0.7373(3) 0.250000 0.2653(3) 0.0588(8) Uani 1 2 d S TU P . .
O1A O 0.6262(2) 0.52420(10) 0.43639(15) 0.0508(5) Uani 1 1 d . U . . .
N1 N 0.6620(4) 0.250000 0.3083(3) 0.0546(9) Uani 1 2 d S TU P . .
N1A N 0.6963(2) 0.60349(11) 0.30589(19) 0.0468(6) Uani 1 1 d . U . . .
C1 C 0.9326(4) 0.3839(2) 0.9304(3) 0.0712(11) Uani 1 1 d . U . . .
C1A C 0.5405(3) 0.33188(14) 0.4872(2) 0.0495(7) Uani 1 1 d . U . . .
H1A H 0.550865 0.300226 0.530761 0.059 Uiso 1 1 calc R U . . .
Zn2 Zn 0.89016(7) 0.250000 0.46113(5) 0.0711(2) Uani 1 2 d S TU P . .
O2 O 0.5511(3) 0.250000 0.2594(3) 0.0587(8) Uani 1 2 d S TU P . .
O2A O 0.5444(2) 0.53161(10) 0.14313(17) 0.0520(5) Uani 1 1 d . U . . .
N2A N 0.4692(3) 0.32559(11) 0.3913(2) 0.0486(6) Uani 1 1 d . U . . .
C2 C 0.9583(7) 0.3256(3) 0.9225(8) 0.149(3) Uani 1 1 d . U . . .
H01A H 0.881213 0.304538 0.894101 0.224 Uiso 1 1 calc R U . . .
H01B H 1.006201 0.310652 0.989543 0.224 Uiso 1 1 calc R U . . .
H01C H 1.005098 0.321395 0.878273 0.224 Uiso 1 1 calc R U . . .
C2A C 0.4576(3) 0.37097(14) 0.3278(2) 0.0530(7) Uani 1 1 d . U . . .
H2A H 0.408706 0.366749 0.258369 0.064 Uiso 1 1 calc R U . . .
Zn3 Zn 0.38446(5) 0.250000 0.33582(4) 0.05066(17) Uani 1 2 d S TU P . .
O3 O 0.7012(4) 0.250000 0.4050(3) 0.0632(9) Uani 1 2 d S TU P B .
O3A O 0.9024(2) 0.53174(12) 0.33375(19) 0.0629(6) Uani 1 1 d . U . . .
N3A N 0.5938(3) 0.32604(13) 0.0880(2) 0.0549(6) Uani 1 1 d . U . . .
C3A C 0.5134(3) 0.42172(14) 0.3606(2) 0.0504(7) Uani 1 1 d . U . . .
H3A H 0.502658 0.451925 0.314013 0.060 Uiso 1 1 calc R U . . .
N4A N 0.9259(3) 0.32640(15) 0.4174(2) 0.0628(7) Uani 1 1 d . U . . .
C4A C 0.5872(3) 0.42980(14) 0.4634(2) 0.0460(6) Uani 1 1 d . U . . .
N5 N 0.2498(4) 0.250000 0.4598(3) 0.0554(9) Uani 1 2 d S TU P . .
C5A C 0.6020(3) 0.38249(15) 0.5288(2) 0.0476(7) Uani 1 1 d . U . . .
C6A C 0.6744(3) 0.38747(16) 0.6332(2) 0.0552(8) Uani 1 1 d . U . . .
H6A H 0.685200 0.355944 0.677073 0.066 Uiso 1 1 calc R U . . .
N7 N 0.9165(3) 0.43002(17) 0.9340(3) 0.0754(9) Uani 1 1 d . U . . .
C7A C 0.7277(3) 0.43789(16) 0.6689(2) 0.0567(8) Uani 1 1 d . U . . .
H7A H 0.774794 0.441408 0.738828 0.068 Uiso 1 1 calc R U . . .
C8A C 0.7156(3) 0.48554(16) 0.6057(2) 0.0534(7) Uani 1 1 d . U . . .
H8A H 0.755310 0.520159 0.632896 0.064 Uiso 1 1 calc R U . . .
C9A C 0.6456(3) 0.48140(14) 0.5040(2) 0.0471(6) Uani 1 1 d . U . . .
C10A C 0.6898(3) 0.57680(14) 0.4715(2) 0.0499(7) Uani 1 1 d . U . . .
H10A H 0.779394 0.570762 0.494958 0.060 Uiso 1 1 calc R U . . .
H10B H 0.669731 0.591801 0.528563 0.060 Uiso 1 1 calc R U . . .
C11A C 0.6496(3) 0.61799(14) 0.3849(2) 0.0521(7) Uani 1 1 d . U . . .
H11A H 0.559041 0.618878 0.355557 0.063 Uiso 1 1 calc R U . . .
H11B H 0.678475 0.656423 0.410652 0.063 Uiso 1 1 calc R U . . .
C12A C 0.4754(3) 0.33610(15) 0.0571(2) 0.0518(7) Uani 1 1 d . U . . .
H12A H 0.420772 0.305401 0.030132 0.062 Uiso 1 1 calc R U . . .
O13 O 0.2238(3) 0.250000 0.3637(3) 0.0619(9) Uani 1 2 d S TU P A .
C13A C 0.6719(3) 0.37047(16) 0.1281(3) 0.0582(8) Uani 1 1 d . U . . .
H13A H 0.757472 0.363317 0.151733 0.070 Uiso 1 1 calc R U . . .
O14 O 0.3604(3) 0.250000 0.5161(3) 0.0559(8) Uani 1 2 d S TU P A .
C14A C 0.6343(3) 0.42384(15) 0.1360(3) 0.0539(7) Uani 1 1 d . U . . .
H14A H 0.692385 0.453104 0.164340 0.065 Uiso 1 1 calc R U . . .
O15 O 0.1680(4) 0.250000 0.4940(3) 0.0719(11) Uani 1 2 d S TU P A .
C15A C 0.5073(3) 0.43545(14) 0.1013(2) 0.0461(6) Uani 1 1 d . U . . .
C16A C 0.4250(3) 0.38965(15) 0.0617(2) 0.0486(7) Uani 1 1 d . U . . .
C17A C 0.2967(3) 0.39917(16) 0.0273(3) 0.0553(8) Uani 1 1 d . U . . .
H17A H 0.240946 0.368823 0.000671 0.066 Uiso 1 1 calc R U . . .
C18A C 0.2547(3) 0.45201(16) 0.0330(3) 0.0546(8) Uani 1 1 d . U . . .
H18A H 0.168870 0.458159 0.010392 0.066 Uiso 1 1 calc R U . . .
C19A C 0.3344(3) 0.49817(15) 0.0712(2) 0.0511(7) Uani 1 1 d . U . . .
H19A H 0.301831 0.534790 0.073490 0.061 Uiso 1 1 calc R U . . .
C20A C 0.4585(3) 0.49041(14) 0.1051(2) 0.0475(7) Uani 1 1 d . U . . .
C21A C 0.5041(3) 0.58587(14) 0.1618(2) 0.0509(7) Uani 1 1 d . U . . .
H21A H 0.460262 0.582386 0.209175 0.061 Uiso 1 1 calc R U . . .
H21B H 0.447465 0.602563 0.098060 0.061 Uiso 1 1 calc R U . . .
C22A C 0.6150(3) 0.62304(14) 0.2066(2) 0.0527(7) Uani 1 1 d . U . . .
H22A H 0.661009 0.623896 0.160590 0.063 Uiso 1 1 calc R U . . .
H22B H 0.588142 0.662203 0.212636 0.063 Uiso 1 1 calc R U . . .
C23A C 0.9807(4) 0.33343(19) 0.3528(3) 0.0669(9) Uani 1 1 d . U . . .
H23A H 1.014457 0.301008 0.333060 0.080 Uiso 1 1 calc R U . . .
C24A C 0.8784(3) 0.37321(18) 0.4475(3) 0.0616(9) Uani 1 1 d . U . . .
H24A H 0.839068 0.368392 0.494638 0.074 Uiso 1 1 calc R U . . .
C25A C 0.8857(3) 0.42612(18) 0.4124(3) 0.0601(8) Uani 1 1 d . U . . .
H25A H 0.852374 0.457536 0.435384 0.072 Uiso 1 1 calc R U . . .
C26A C 0.9428(3) 0.43434(17) 0.3419(2) 0.0552(8) Uani 1 1 d . U . . .
C27A C 0.9925(3) 0.38641(19) 0.3106(3) 0.0625(9) Uani 1 1 d . U . . .
C28A C 1.0465(4) 0.3917(2) 0.2374(3) 0.0756(11) Uani 1 1 d . U . . .
H28A H 1.082508 0.359780 0.218563 0.091 Uiso 1 1 calc R U . . .
C29A C 1.0464(4) 0.4429(2) 0.1943(3) 0.0725(11) Uani 1 1 d . U . . .
H29A H 1.080457 0.446352 0.143506 0.087 Uiso 1 1 calc R U . . .
C30A C 0.9968(3) 0.4907(2) 0.2234(3) 0.0634(9) Uani 1 1 d . U . . .
H30A H 0.997127 0.525972 0.191264 0.076 Uiso 1 1 calc R U . . .
C31A C 0.9482(3) 0.48791(18) 0.2967(3) 0.0585(8) Uani 1 1 d . U . . .
C32A C 0.8904(4) 0.58554(18) 0.2842(3) 0.0637(9) Uani 1 1 d . U . . .
H32A H 0.844874 0.581351 0.210803 0.076 Uiso 1 1 calc R U . . .
H32B H 0.972095 0.601689 0.294994 0.076 Uiso 1 1 calc R U . . .
C33A C 0.8215(3) 0.62321(16) 0.3299(3) 0.0590(8) Uani 1 1 d . U . . .
H33A H 0.864270 0.624035 0.404103 0.071 Uiso 1 1 calc R U . . .
H33B H 0.820069 0.662319 0.304326 0.071 Uiso 1 1 calc R U . . .
N3' N 0.586(3) 0.250000 -0.133(3) 0.082(9) Uani 0.128(9) 2 d DS TU P C 2
O7' O 0.494(3) 0.250000 -0.109(2) 0.068(8) Uani 0.128(9) 2 d DS TU P C 2
O8' O 0.555(4) 0.250000 -0.227(3) 0.080(11) Uani 0.128(9) 2 d DS TU P C 2
O9' O 0.685(3) 0.250000 -0.059(2) 0.075(6) Uani 0.128(9) 2 d DS TU P C 2
N4' N 1.023(4) 0.250000 0.640(3) 0.055(7) Uani 0.051(6) 2 d DS TU P B 4
O10' O 1.011(6) 0.2960(2) 0.593(3) 0.078(7) Uani 0.051(6) 1 d D U P B 4
O11' O 1.041(6) 0.250000 0.732(3) 0.054(11) Uani 0.051(6) 2 d DS TU P B 4


_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
N2 O4 1.248(6) . ?
N2 O6 1.248(8) . ?
N2 O5 1.258(7) . ?
O5 Zn3 2.036(6) . ?
N4 O11 1.225(8) . ?
N4 O10 1.234(9) . ?
N4 O12 1.240(7) . ?
O11 Zn2 1.999(7) . ?
N6 O16 1.211(7) . ?
N6 O18 1.236(7) . ?
N6 O17 1.271(8) . ?
O16 Zn1 2.006(7) . ?
N3 O9 1.237(8) . ?
N3 O7 1.270(7) . ?
N3 O8 1.275(9) . ?
O7 Zn1 2.071(7) . ?
Zn1 O9' 1.89(3) . ?
Zn1 N3A 2.043(3) 4_565 ?
Zn1 N3A 2.044(3) . ?
O1 N1 1.246(5) . ?
O1A C9A 1.356(4) . ?
O1A C10A 1.440(4) . ?
N1 O2 1.231(5) . ?
N1 O3 1.283(5) . ?
N1A C33A 1.457(4) . ?
N1A C22A 1.461(4) . ?
N1A C11A 1.461(4) . ?
C1 N7 1.108(6) . ?
C1 C2 1.422(8) . ?
C1A N2A 1.323(4) . ?
C1A C5A 1.409(5) . ?
C1A H1A 0.9500 . ?
Zn2 N4A 2.001(4) 4_565 ?
Zn2 N4A 2.001(4) . ?
Zn2 O3 2.064(4) . ?
Zn2 O10' 2.19(4) . ?
Zn2 O10' 2.19(4) 4_565 ?
Zn2 N4' 2.45(4) . ?
O2A C20A 1.362(4) . ?
O2A C21A 1.423(4) . ?
N2A C2A 1.376(4) . ?
N2A Zn3 2.054(3) . ?
C2 H01A 0.9800 . ?
C2 H01B 0.9800 . ?
C2 H01C 0.9800 . ?
C2A C3A 1.363(5) . ?
C2A H2A 0.9500 . ?
Zn3 O13 2.064(4) . ?
O3A C31A 1.357(5) . ?
O3A C32A 1.434(5) . ?
N3A C12A 1.317(4) . ?
N3A C13A 1.372(5) . ?
C3A C4A 1.416(4) . ?
C3A H3A 0.9500 . ?
N4A C23A 1.311(5) . ?
N4A C24A 1.375(5) . ?
C4A C9A 1.413(5) . ?
C4A C5A 1.423(4) . ?
N5 O15 1.225(5) . ?
N5 O14 1.251(5) . ?
N5 O13 1.289(5) . ?
C5A C6A 1.422(4) . ?
C6A C7A 1.353(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.415(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.382(4) . ?
C8A H8A 0.9500 . ?
C10A C11A 1.504(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C16A 1.407(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.352(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.415(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.422(5) . ?
C15A C20A 1.426(5) . ?
C16A C17A 1.420(5) . ?
C17A C18A 1.353(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.408(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.369(5) . ?
C19A H19A 0.9500 . ?
C21A C22A 1.504(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C27A 1.415(6) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.359(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.409(5) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.417(5) . ?
C26A C31A 1.430(6) . ?
C27A C28A 1.410(6) . ?
C28A C29A 1.354(7) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.400(6) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.363(5) . ?
C30A H30A 0.9500 . ?
C32A C33A 1.501(6) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
N3' O7' 1.250(10) . ?
N3' O9' 1.252(10) . ?
N3' O8' 1.255(10) . ?
N4' O10' 1.251(6) 4_565 ?
N4' O10' 1.251(6) . ?
N4' O11' 1.254(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 N2 O6 126.9(10) . . ?
O4 N2 O5 116.7(10) . . ?
O6 N2 O5 116.4(6) . . ?
N2 O5 Zn3 109.9(5) . . ?
O11 N4 O10 115.4(7) . . ?
O11 N4 O12 114.7(10) . . ?
O10 N4 O12 128.3(9) . . ?
N4 O11 Zn2 112.3(6) . . ?
O16 N6 O18 123.2(8) . . ?
O16 N6 O17 116.2(9) . . ?
O18 N6 O17 120.5(10) . . ?
N6 O16 Zn1 109.7(6) . . ?
O9 N3 O7 117.5(8) . . ?
O9 N3 O8 128.0(13) . . ?
O7 N3 O8 114.3(11) . . ?
N3 O7 Zn1 116.1(5) . . ?
O9' Zn1 N3A 109.7(3) . . ?
O16 Zn1 N3A 124.9(2) . . ?
N3A Zn1 N3A 122.77(17) 4_565 . ?
N3A Zn1 O7 105.9(2) 4_565 . ?
N3A Zn1 O7 85.8(2) . . ?
C9A O1A C10A 117.6(2) . . ?
O2 N1 O1 121.0(4) . . ?
O2 N1 O3 119.8(4) . . ?
O1 N1 O3 119.2(4) . . ?
C33A N1A C22A 111.8(3) . . ?
C33A N1A C11A 111.9(3) . . ?
C22A N1A C11A 112.1(3) . . ?
N7 C1 C2 176.5(6) . . ?
N2A C1A C5A 124.2(3) . . ?
N2A C1A H1A 117.9 . . ?
C5A C1A H1A 117.9 . . ?
O11 Zn2 N4A 129.6(3) . 4_565 ?
O11 Zn2 N4A 85.1(2) . . ?
N4A Zn2 N4A 128.50(19) 4_565 . ?
O11 Zn2 O3 107.5(3) . . ?
N4A Zn2 O3 101.38(10) 4_565 . ?
N4A Zn2 O3 101.38(10) . . ?
N4A Zn2 O10' 124.8(11) 4_565 . ?
N4A Zn2 O10' 71.2(8) . . ?
O3 Zn2 O10' 126.9(16) . . ?
N4A Zn2 O10' 71.2(8) 4_565 4_565 ?
N4A Zn2 O10' 124.8(11) . 4_565 ?
O3 Zn2 O10' 126.9(16) . 4_565 ?
N4A Zn2 N4' 101.4(5) 4_565 . ?
N4A Zn2 N4' 101.4(5) . . ?
O3 Zn2 N4' 126.0(12) . . ?
O10' Zn2 N4' 30.7(6) . . ?
O10' Zn2 N4' 30.7(6) 4_565 . ?
C20A O2A C21A 117.9(2) . . ?
C1A N2A C2A 117.7(3) . . ?
C1A N2A Zn3 121.9(2) . . ?
C2A N2A Zn3 120.3(2) . . ?
C1 C2 H01A 109.5 . . ?
C1 C2 H01B 109.5 . . ?
H01A C2 H01B 109.5 . . ?
C1 C2 H01C 109.5 . . ?
H01A C2 H01C 109.5 . . ?
H01B C2 H01C 109.5 . . ?
C3A C2A N2A 122.6(3) . . ?
C3A C2A H2A 118.7 . . ?
N2A C2A H2A 118.7 . . ?
O5 Zn3 N2A 91.73(17) . . ?
N2A Zn3 N2A 120.52(16) . 4_565 ?
O5 Zn3 O13 94.2(2) . . ?
N2A Zn3 O13 105.87(9) . . ?
N2A Zn3 O13 105.87(9) 4_565 . ?
N1 O3 Zn2 109.2(3) . . ?
C31A O3A C32A 117.7(3) . . ?
C12A N3A C13A 117.6(3) . . ?
C12A N3A Zn1 123.0(2) . . ?
C13A N3A Zn1 119.1(2) . . ?
C2A C3A C4A 120.5(3) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C23A N4A C24A 118.4(4) . . ?
C23A N4A Zn2 123.0(3) . . ?
C24A N4A Zn2 118.1(3) . . ?
C9A C4A C3A 124.2(3) . . ?
C9A C4A C5A 118.9(3) . . ?
C3A C4A C5A 117.0(3) . . ?
O15 N5 O14 121.7(4) . . ?
O15 N5 O13 120.5(4) . . ?
O14 N5 O13 117.9(4) . . ?
C1A C5A C6A 121.9(3) . . ?
C1A C5A C4A 117.9(3) . . ?
C6A C5A C4A 120.2(3) . . ?
C7A C6A C5A 118.9(3) . . ?
C7A C6A H6A 120.6 . . ?
C5A C6A H6A 120.6 . . ?
C6A C7A C8A 122.3(3) . . ?
C6A C7A H7A 118.9 . . ?
C8A C7A H7A 118.9 . . ?
C9A C8A C7A 119.6(3) . . ?
C9A C8A H8A 120.2 . . ?
C7A C8A H8A 120.2 . . ?
O1A C9A C8A 124.9(3) . . ?
O1A C9A C4A 114.8(3) . . ?
C8A C9A C4A 120.2(3) . . ?
O1A C10A C11A 107.7(2) . . ?
O1A C10A H10A 110.2 . . ?
C11A C10A H10A 110.2 . . ?
O1A C10A H10B 110.2 . . ?
C11A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
N1A C11A C10A 112.8(3) . . ?
N1A C11A H11A 109.0 . . ?
C10A C11A H11A 109.0 . . ?
N1A C11A H11B 109.0 . . ?
C10A C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
N3A C12A C16A 123.8(3) . . ?
N3A C12A H12A 118.1 . . ?
C16A C12A H12A 118.1 . . ?
N5 O13 Zn3 109.1(3) . . ?
C14A C13A N3A 123.9(3) . . ?
C14A C13A H13A 118.0 . . ?
N3A C13A H13A 118.0 . . ?
C13A C14A C15A 119.0(3) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C14A C15A C16A 117.9(3) . . ?
C14A C15A C20A 123.3(3) . . ?
C16A C15A C20A 118.8(3) . . ?
C12A C16A C17A 122.5(3) . . ?
C12A C16A C15A 117.7(3) . . ?
C17A C16A C15A 119.8(3) . . ?
C18A C17A C16A 119.2(3) . . ?
C18A C17A H17A 120.4 . . ?
C16A C17A H17A 120.4 . . ?
C17A C18A C19A 122.1(3) . . ?
C17A C18A H18A 119.0 . . ?
C19A C18A H18A 119.0 . . ?
C20A C19A C18A 120.2(3) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
O2A C20A C19A 125.6(3) . . ?
O2A C20A C15A 114.5(3) . . ?
C19A C20A C15A 119.9(3) . . ?
O2A C21A C22A 108.0(3) . . ?
O2A C21A H21A 110.1 . . ?
C22A C21A H21A 110.1 . . ?
O2A C21A H21B 110.1 . . ?
C22A C21A H21B 110.1 . . ?
H21A C21A H21B 108.4 . . ?
N1A C22A C21A 112.6(3) . . ?
N1A C22A H22A 109.1 . . ?
C21A C22A H22A 109.1 . . ?
N1A C22A H22B 109.1 . . ?
C21A C22A H22B 109.1 . . ?
H22A C22A H22B 107.8 . . ?
N4A C23A C27A 123.9(4) . . ?
N4A C23A H23A 118.0 . . ?
C27A C23A H23A 118.0 . . ?
C25A C24A N4A 122.4(4) . . ?
C25A C24A H24A 118.8 . . ?
N4A C24A H24A 118.8 . . ?
C24A C25A C26A 119.9(4) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C27A 118.1(4) . . ?
C25A C26A C31A 123.6(3) . . ?
C27A C26A C31A 118.2(3) . . ?
C28A C27A C23A 122.2(4) . . ?
C28A C27A C26A 120.6(4) . . ?
C23A C27A C26A 117.2(4) . . ?
C29A C28A C27A 119.3(4) . . ?
C29A C28A H28A 120.4 . . ?
C27A C28A H28A 120.4 . . ?
C28A C29A C30A 121.1(4) . . ?
C28A C29A H29A 119.5 . . ?
C30A C29A H29A 119.5 . . ?
C31A C30A C29A 121.5(4) . . ?
C31A C30A H30A 119.2 . . ?
C29A C30A H30A 119.2 . . ?
O3A C31A C30A 126.6(4) . . ?
O3A C31A C26A 114.2(3) . . ?
C30A C31A C26A 119.2(4) . . ?
O3A C32A C33A 106.4(3) . . ?
O3A C32A H32A 110.4 . . ?
C33A C32A H32A 110.4 . . ?
O3A C32A H32B 110.4 . . ?
C33A C32A H32B 110.4 . . ?
H32A C32A H32B 108.6 . . ?
N1A C33A C32A 111.4(3) . . ?
N1A C33A H33A 109.3 . . ?
C32A C33A H33A 109.3 . . ?
N1A C33A H33B 109.3 . . ?
C32A C33A H33B 109.3 . . ?
H33A C33A H33B 108.0 . . ?
O7' N3' O9' 113(4) . . ?
O7' N3' O8' 110(3) . . ?
O9' N3' O8' 136(4) . . ?
N3' O9' Zn1 114(3) . . ?
O10' N4' O10' 120.1(12) 4_565 . ?
O10' N4' O11' 119.9(6) 4_565 . ?
O10' N4' O11' 119.9(6) . . ?
O10' N4' Zn2 63.0(11) 4_565 . ?
O10' N4' Zn2 63.0(11) . . ?
O11' N4' Zn2 153(4) . . ?
N4' O10' Zn2 86.4(12) . . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_Cu_cage
_database_code_depnum_ccdc_archive 'CCDC 2320519'
loop_
_audit_author_name
_audit_author_address
'Jihun Han'
;Pusan National University
South Korea
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H84 Cu3 N14 O26'
_chemical_formula_weight         1872.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   21.1949(18)
_cell_length_b                   18.9263(18)
_cell_length_c                   22.497(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.855(2)
_cell_angle_gamma                90
_cell_volume                     8681.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      21.86

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             3876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.813
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            439125
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.1769
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17054
_reflns_number_gt                9716
_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       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_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)+(0.1158P)²+58.7804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         17054
_refine_ls_number_parameters     1295
_refine_ls_number_restraints     1219
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1061
_refine_ls_wR_factor_ref         0.3305
_refine_ls_wR_factor_gt          0.2706
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.3399(5) 0.8921(6) 0.7136(7) 0.103(4) Uani 1 1 d . U . . .
N3 N 0.3047(4) 0.4993(6) 0.6131(5) 0.085(3) Uani 1 1 d . U . . .
O6 O 0.3674(7) 0.9338(7) 0.7529(6) 0.193(7) Uani 1 1 d . U . . .
C1A C 0.3857(4) 0.6727(5) 0.7067(4) 0.056(2) Uani 1 1 d . U . . .
H1A H 0.351096 0.650576 0.719100 0.067 Uiso 1 1 calc R U . . .
C9A C 0.5756(4) 0.5877(5) 0.7595(4) 0.054(2) Uani 1 1 d . U . . .
H9A H 0.618628 0.568610 0.772426 0.065 Uiso 1 1 calc R U . . .
C12A C 0.6732(4) 0.6548(5) 0.7153(4) 0.058(2) Uani 1 1 d . U . . .
H12A H 0.670773 0.607151 0.696591 0.070 Uiso 1 1 calc R U . . .
H12B H 0.694271 0.650545 0.760209 0.070 Uiso 1 1 calc R U . . .
C13A C 0.7117(4) 0.7027(5) 0.6867(4) 0.058(2) Uani 1 1 d . U . . .
H13A H 0.757300 0.684931 0.695664 0.070 Uiso 1 1 calc R U . . .
H13B H 0.713196 0.750153 0.705554 0.070 Uiso 1 1 calc R U . . .
C14A C 0.3625(4) 0.5581(4) 0.4486(4) 0.053(2) Uani 1 1 d . U . . .
H14A H 0.328233 0.539905 0.415638 0.063 Uiso 1 1 calc R U . . .
C16A C 0.3981(4) 0.6051(5) 0.5475(4) 0.055(2) Uani 1 1 d . U . . .
H16A H 0.388587 0.619240 0.584692 0.066 Uiso 1 1 calc R U . . .
C17A C 0.4597(4) 0.6123(4) 0.5424(4) 0.055(2) Uani 1 1 d . U . . .
H17A H 0.492738 0.631414 0.575992 0.066 Uiso 1 1 calc R U . . .
C20A C 0.4380(4) 0.5423(5) 0.3841(4) 0.061(2) Uani 1 1 d . U . . .
H20A H 0.404082 0.523331 0.351244 0.073 Uiso 1 1 calc R U . . .
C21A C 0.4996(4) 0.5504(5) 0.3779(4) 0.064(2) Uani 1 1 d . U . . .
H21A H 0.508296 0.536165 0.340446 0.077 Uiso 1 1 calc R U . . .
C22A C 0.5515(4) 0.5795(5) 0.4258(4) 0.056(2) Uani 1 1 d . U . . .
H22A H 0.593580 0.586179 0.419513 0.067 Uiso 1 1 calc R U . . .
C25A C 0.6516(4) 0.6341(5) 0.5258(4) 0.057(2) Uani 1 1 d . U . . .
H25A H 0.652476 0.676056 0.499707 0.068 Uiso 1 1 calc R U . . .
H25B H 0.665563 0.592549 0.505903 0.068 Uiso 1 1 calc R U . . .
C26A C 0.6970(4) 0.6448(5) 0.5880(4) 0.059(2) Uani 1 1 d . U . . .
H26A H 0.694011 0.603449 0.614034 0.071 Uiso 1 1 calc R U . . .
H26B H 0.742401 0.646978 0.584257 0.071 Uiso 1 1 calc R U . . .
C27A C 0.3988(5) 0.9357(8) 0.5234(6) 0.092(3) Uani 1 1 d . U . . .
H27A H 0.370152 0.973594 0.525576 0.110 Uiso 1 1 calc R U . . .
C29A C 0.4136(4) 0.8220(7) 0.4925(5) 0.077(3) Uani 1 1 d . U . . .
H29A H 0.394951 0.779945 0.471903 0.093 Uiso 1 1 calc R U . . .
C30A C 0.4796(4) 0.8238(6) 0.5202(5) 0.065(2) Uani 1 1 d . U . . .
H30A H 0.506295 0.783842 0.519037 0.078 Uiso 1 1 calc R U . . .
C33A C 0.4906(6) 1.0081(8) 0.5819(7) 0.105(4) Uani 1 1 d . U . . .
H33A H 0.462107 1.047057 0.580984 0.126 Uiso 1 1 calc R U . . .
C34A C 0.5565(6) 1.0138(7) 0.6117(6) 0.102(4) Uani 1 1 d . U . . .
H34A H 0.573574 1.055895 0.633188 0.122 Uiso 1 1 calc R U . . .
C35A C 0.5989(5) 0.9551(5) 0.6099(5) 0.077(3) Uani 1 1 d . U . . .
H35A H 0.644363 0.959081 0.630291 0.093 Uiso 1 1 calc R U . . .
C38A C 0.6804(4) 0.8389(5) 0.6079(5) 0.057(2) Uani 1 1 d . U . . .
H38A H 0.685380 0.844474 0.652674 0.069 Uiso 1 1 calc R U . . .
H38B H 0.701924 0.879329 0.593472 0.069 Uiso 1 1 calc R U . . .
C39A C 0.7103(4) 0.7703(4) 0.5953(4) 0.054(2) Uani 1 1 d . U . . .
H39A H 0.702771 0.764898 0.550124 0.065 Uiso 1 1 calc R U . . .
H39B H 0.758261 0.772181 0.614259 0.065 Uiso 1 1 calc R U . . .
C1B C 0.1829(4) 0.8820(5) 0.6235(4) 0.058(2) Uani 1 1 d . U . . .
H1B H 0.220014 0.912084 0.635541 0.070 Uiso 1 1 calc R U . . .
C9B C -0.0072(4) 0.9674(5) 0.5739(4) 0.059(2) Uani 1 1 d . U . . .
H9B H -0.049974 0.987257 0.562430 0.071 Uiso 1 1 calc R U . . .
C14B C 0.1447(4) 0.5357(4) 0.5555(4) 0.054(2) Uani 1 1 d . U . . .
H14B H 0.175287 0.501615 0.577312 0.064 Uiso 1 1 calc R U . . .
C16B C 0.1187(4) 0.6267(4) 0.4848(4) 0.053(2) Uani 1 1 d . U . . .
H16B H 0.131373 0.657806 0.457002 0.063 Uiso 1 1 calc R U . . .
C17B C 0.0571(4) 0.6314(4) 0.4917(4) 0.052(2) Uani 1 1 d . U . . .
H17B H 0.027441 0.665347 0.468401 0.063 Uiso 1 1 calc R U . . .
C20B C 0.0666(5) 0.4925(5) 0.6106(5) 0.067(2) Uani 1 1 d . U . . .
H20B H 0.097529 0.459170 0.633068 0.081 Uiso 1 1 calc R U . . .
C21B C 0.0055(5) 0.4976(6) 0.6203(5) 0.073(3) Uani 1 1 d . U . . .
H21B H -0.005436 0.467904 0.650055 0.088 Uiso 1 1 calc R U . . .
C22B C -0.0414(5) 0.5467(5) 0.5866(5) 0.068(2) Uani 1 1 d . U . . .
H22B H -0.083455 0.549525 0.593869 0.081 Uiso 1 1 calc R U . . .
C27B C 0.1683(5) 0.7824(6) 0.3819(5) 0.067(3) Uani 1 1 d . U . . .
H27B H 0.202247 0.762609 0.367038 0.081 Uiso 1 1 calc R U . . .
C29B C 0.1348(4) 0.8618(6) 0.4475(5) 0.070(3) Uani 1 1 d . U . . .
H29B H 0.145304 0.897569 0.478213 0.084 Uiso 1 1 calc R U . . .
C30B C 0.0719(4) 0.8365(5) 0.4274(4) 0.063(2) Uani 1 1 d . U . . .
H30B H 0.039326 0.855879 0.444464 0.076 Uiso 1 1 calc R U . . .
C33B C 0.0916(5) 0.6978(6) 0.3178(5) 0.077(3) Uani 1 1 d . U . . .
H33B H 0.125608 0.678688 0.302617 0.092 Uiso 1 1 calc R U . . .
C34B C 0.0301(6) 0.6708(5) 0.2992(5) 0.074(3) Uani 1 1 d . U . . .
H34B H 0.021642 0.631137 0.272235 0.089 Uiso 1 1 calc R U . . .
C35B C -0.0223(5) 0.7011(5) 0.3196(5) 0.065(2) Uani 1 1 d . U . . .
H35B H -0.065603 0.683369 0.303943 0.077 Uiso 1 1 calc R U . . .
O3D O 0.0976(9) 0.8429(10) 0.7633(8) 0.234(8) Uani 1 1 d D U . . .
C1E C 0.3714(6) 0.6761(6) 0.2602(7) 0.153(6) Uani 1 1 d G U . . .
H1E H 0.403621 0.712248 0.265444 0.184 Uiso 1 1 calc R U . . .
C2E C 0.3296(8) 0.6742(6) 0.2982(5) 0.149(6) Uani 1 1 d G U . . .
H2E H 0.333201 0.708955 0.329406 0.179 Uiso 1 1 calc R U . . .
C3E C 0.2825(6) 0.6214(8) 0.2905(6) 0.137(5) Uani 1 1 d G U . . .
H3E H 0.253899 0.620024 0.316491 0.164 Uiso 1 1 calc R U . . .
C4E C 0.2772(6) 0.5705(6) 0.2449(7) 0.157(7) Uani 1 1 d G U . . .
H4E H 0.245017 0.534386 0.239615 0.188 Uiso 1 1 calc R U . . .
C5E C 0.3190(8) 0.5724(7) 0.2069(5) 0.154(7) Uani 1 1 d G U . . .
H5E H 0.315437 0.537678 0.175653 0.185 Uiso 1 1 calc R U . . .
C6E C 0.3661(6) 0.6253(9) 0.2145(6) 0.160(6) Uani 1 1 d G U . . .
H6E H 0.394739 0.626608 0.188566 0.192 Uiso 1 1 calc R U . . .
C1F C -0.0808(5) 0.6675(9) 0.6956(7) 0.090(6) Uani 0.475(8) 1 d G U P A 1
H1F H -0.123161 0.688166 0.681916 0.108 Uiso 0.475(8) 1 calc R U P A 1
C2F C -0.0271(7) 0.7010(7) 0.6839(7) 0.085(6) Uani 0.475(8) 1 d G U P A 1
H2F H -0.032745 0.744665 0.662233 0.101 Uiso 0.475(8) 1 calc R U P A 1
C3F C 0.0348(6) 0.6708(8) 0.7040(7) 0.076(5) Uani 0.475(8) 1 d G U P A 1
H3F H 0.071547 0.693720 0.696024 0.091 Uiso 0.475(8) 1 calc R U P A 1
C4F C 0.0431(6) 0.6070(9) 0.7358(7) 0.096(6) Uani 0.475(8) 1 d G U P A 1
H4F H 0.085424 0.586275 0.749497 0.116 Uiso 0.475(8) 1 calc R U P A 1
C5F C -0.0106(9) 0.5734(8) 0.7475(7) 0.106(6) Uani 0.475(8) 1 d G U P A 1
H5F H -0.004991 0.529775 0.769181 0.128 Uiso 0.475(8) 1 calc R U P A 1
C6F C -0.0726(7) 0.6037(9) 0.7274(8) 0.097(6) Uani 0.475(8) 1 d G U P A 1
H6F H -0.109284 0.580720 0.735391 0.116 Uiso 0.475(8) 1 calc R U P A 1
C1G C 0.0670(12) 0.6076(11) 0.8118(9) 0.144(7) Uani 0.525(8) 1 d G U P A 2
H1G H 0.059198 0.574109 0.779109 0.173 Uiso 0.525(8) 1 calc R U P A 2
C2G C 0.0173(9) 0.6532(13) 0.8167(9) 0.158(9) Uani 0.525(8) 1 d G U P A 2
H2G H -0.024544 0.650863 0.787376 0.190 Uiso 0.525(8) 1 calc R U P A 2
C3G C 0.0287(10) 0.7022(11) 0.8645(10) 0.119(7) Uani 0.525(8) 1 d G U P A 2
H3G H -0.005321 0.733325 0.867842 0.143 Uiso 0.525(8) 1 calc R U P A 2
C4G C 0.0898(12) 0.7056(11) 0.9074(8) 0.128(8) Uani 0.525(8) 1 d G U P A 2
H4G H 0.097644 0.739032 0.940041 0.154 Uiso 0.525(8) 1 calc R U P A 2
C5G C 0.1396(9) 0.6600(14) 0.9025(9) 0.161(9) Uani 0.525(8) 1 d G U P A 2
H5G H 0.181387 0.662278 0.931774 0.194 Uiso 0.525(8) 1 calc R U P A 2
C6G C 0.1282(11) 0.6110(11) 0.8547(11) 0.165(9) Uani 0.525(8) 1 d G U P A 2
H6G H 0.162166 0.579816 0.851309 0.198 Uiso 0.525(8) 1 calc R U P A 2
Cu1 Cu 0.28185(5) 0.77112(7) 0.65214(6) 0.0662(4) Uani 1 1 d . U . . .
Cu2 Cu 0.25517(5) 0.57605(6) 0.50755(5) 0.0561(3) Uani 1 1 d . U . . .
Cu3 Cu 0.27683(6) 0.86826(10) 0.45600(7) 0.0923(5) Uani 1 1 d . U . . .
O4 O 0.3091(5) 0.8369(6) 0.7279(5) 0.114(3) Uani 1 1 d . U . . .
O5 O 0.3394(4) 0.8993(5) 0.6568(5) 0.109(3) Uani 1 1 d . U . . .
O7 O 0.2904(4) 0.5592(4) 0.5991(4) 0.086(2) Uani 1 1 d . U . . .
O8 O 0.3352(6) 0.4848(6) 0.6657(5) 0.150(4) Uani 1 1 d . U . . .
O9 O 0.2866(3) 0.4482(5) 0.5766(4) 0.090(2) Uani 1 1 d . U . . .
N2A N 0.3725(3) 0.7305(4) 0.6742(3) 0.0522(16) Uani 1 1 d . U . . .
C3A C 0.4208(4) 0.7644(5) 0.6542(4) 0.053(2) Uani 1 1 d . U . . .
H3AA H 0.410960 0.806372 0.630213 0.063 Uiso 1 1 calc R U . . .
C4A C 0.4828(4) 0.7370(4) 0.6692(4) 0.0477(18) Uani 1 1 d . U . . .
H4AA H 0.515472 0.759736 0.654329 0.057 Uiso 1 1 calc R U . . .
C5A C 0.4997(3) 0.6765(4) 0.7057(4) 0.0426(17) Uani 1 1 d . U . . .
C6A C 0.4489(4) 0.6408(4) 0.7246(4) 0.0464(18) Uani 1 1 d . U . . .
C7A C 0.4624(4) 0.5801(5) 0.7600(4) 0.056(2) Uani 1 1 d . U . . .
H7AA H 0.428614 0.556522 0.772501 0.067 Uiso 1 1 calc R U . . .
C8A C 0.5248(5) 0.5548(5) 0.7767(4) 0.062(2) Uani 1 1 d . U . . .
H8AA H 0.533933 0.513066 0.801025 0.074 Uiso 1 1 calc R U . . .
C10A C 0.5641(4) 0.6475(4) 0.7242(4) 0.0459(18) Uani 1 1 d . U . . .
O11A O 0.6088(2) 0.6841(3) 0.7047(3) 0.0536(14) Uani 1 1 d . U . . .
N15A N 0.3479(3) 0.5773(3) 0.4994(3) 0.0504(16) Uani 1 1 d . U . . .
C18A C 0.4760(4) 0.5922(4) 0.4886(4) 0.0477(18) Uani 1 1 d . U . . .
C19A C 0.4252(4) 0.5625(4) 0.4401(4) 0.0505(19) Uani 1 1 d . U . . .
C23A C 0.5405(4) 0.5976(4) 0.4807(4) 0.0508(19) Uani 1 1 d . U . . .
O24A O 0.5863(3) 0.6233(3) 0.5310(3) 0.0583(15) Uani 1 1 d . U . . .
N28A N 0.3731(4) 0.8790(6) 0.4932(5) 0.087(3) Uani 1 1 d . U . . .
C31A C 0.5074(4) 0.8866(5) 0.5508(4) 0.059(2) Uani 1 1 d . U . . .
C32A C 0.4660(5) 0.9446(6) 0.5528(5) 0.075(3) Uani 1 1 d . U . . .
C36A C 0.5757(4) 0.8936(5) 0.5797(5) 0.061(2) Uani 1 1 d . U . . .
O37A O 0.6122(2) 0.8358(3) 0.5745(3) 0.0583(15) Uani 1 1 d . U . . .
N40A N 0.6839(3) 0.7087(4) 0.6190(3) 0.0495(16) Uani 1 1 d . U . . .
N2B N 0.1921(3) 0.8122(4) 0.6232(4) 0.065(2) Uani 1 1 d . U . . .
C3B C 0.1389(4) 0.7690(5) 0.6038(5) 0.069(3) Uani 1 1 d . U . . .
H3BA H 0.146040 0.719478 0.603179 0.082 Uiso 1 1 calc R U . . .
C4B C 0.0760(4) 0.7935(5) 0.5852(5) 0.063(2) Uani 1 1 d . U . . .
H4BA H 0.040459 0.761693 0.570481 0.076 Uiso 1 1 calc R U . . .
C5B C 0.0646(4) 0.8670(5) 0.5881(4) 0.0516(19) Uani 1 1 d . U . . .
C6B C 0.1196(4) 0.9125(5) 0.6063(4) 0.053(2) Uani 1 1 d . U . . .
C7B C 0.1100(4) 0.9856(5) 0.6092(4) 0.063(2) Uani 1 1 d . U . . .
H7BA H 0.146602 1.016240 0.622499 0.076 Uiso 1 1 calc R U . . .
C8B C 0.0487(4) 1.0121(5) 0.5929(5) 0.068(3) Uani 1 1 d . U . . .
H8BA H 0.042721 1.061799 0.594124 0.082 Uiso 1 1 calc R U . . .
C10B C 0.0008(4) 0.8971(5) 0.5724(4) 0.053(2) Uani 1 1 d . U . . .
O11B O -0.0483(3) 0.8482(3) 0.5556(3) 0.0662(17) Uani 1 1 d . U . . .
C12B C -0.1136(4) 0.8728(5) 0.5308(5) 0.059(2) Uani 1 1 d . U . . .
H12C H -0.116382 0.902307 0.493881 0.071 Uiso 1 1 calc R U . . .
H12D H -0.127025 0.901924 0.561859 0.071 Uiso 1 1 calc R U . . .
C13B C -0.1577(4) 0.8104(5) 0.5138(4) 0.059(2) Uani 1 1 d . U . . .
H13C H -0.155511 0.782629 0.551591 0.071 Uiso 1 1 calc R U . . .
H13D H -0.203372 0.827281 0.497380 0.071 Uiso 1 1 calc R U . . .
N15B N 0.1639(3) 0.5771(3) 0.5175(3) 0.0478(16) Uani 1 1 d . U . . .
C18B C 0.0370(4) 0.5872(4) 0.5325(4) 0.0484(18) Uani 1 1 d . U . . .
C19B C 0.0830(4) 0.5371(4) 0.5670(4) 0.052(2) Uani 1 1 d . U . . .
C23B C -0.0261(4) 0.5903(4) 0.5434(4) 0.053(2) Uani 1 1 d . U . . .
O24B O -0.0679(3) 0.6370(3) 0.5069(3) 0.0640(17) Uani 1 1 d . U . . .
C25B C -0.1311(4) 0.6469(5) 0.5185(5) 0.064(2) Uani 1 1 d . U . . .
H25C H -0.125735 0.669519 0.559211 0.077 Uiso 1 1 calc R U . . .
H25D H -0.153128 0.600786 0.518361 0.077 Uiso 1 1 calc R U . . .
C26B C -0.1708(4) 0.6930(5) 0.4683(5) 0.060(2) Uani 1 1 d . U . . .
H26C H -0.175475 0.669611 0.427954 0.071 Uiso 1 1 calc R U . . .
H26D H -0.215207 0.698704 0.473954 0.071 Uiso 1 1 calc R U . . .
N28B N 0.1830(4) 0.8350(5) 0.4227(4) 0.072(2) Uani 1 1 d . U . . .
C31B C 0.0537(4) 0.7825(5) 0.3821(4) 0.055(2) Uani 1 1 d . U . . .
C32B C 0.1045(4) 0.7549(5) 0.3600(5) 0.060(2) Uani 1 1 d . U . . .
C36B C -0.0106(4) 0.7554(4) 0.3613(4) 0.054(2) Uani 1 1 d . U . . .
O37B O -0.0557(3) 0.7870(3) 0.3848(3) 0.0580(15) Uani 1 1 d . U . . .
C38B C -0.1213(4) 0.7603(5) 0.3654(5) 0.062(2) Uani 1 1 d . U . . .
H38C H -0.120981 0.708248 0.370121 0.074 Uiso 1 1 calc R U . . .
H38D H -0.141347 0.771843 0.321401 0.074 Uiso 1 1 calc R U . . .
C39B C -0.1600(4) 0.7934(5) 0.4046(4) 0.059(2) Uani 1 1 d . U . . .
H39C H -0.152171 0.844970 0.406991 0.070 Uiso 1 1 calc R U . . .
H39D H -0.207380 0.785343 0.385442 0.070 Uiso 1 1 calc R U . . .
N40B N -0.1414(3) 0.7633(4) 0.4672(4) 0.0541(17) Uani 1 1 d . U . . .
C1C C 0.2413(6) 0.5809(7) 0.7602(7) 0.110(4) Uani 1 1 d . U . . .
H1C1 H 0.280867 0.554795 0.758992 0.164 Uiso 1 1 calc R U . . .
H1C2 H 0.206206 0.547455 0.760841 0.164 Uiso 1 1 calc R U . . .
H1C3 H 0.250789 0.610291 0.797484 0.164 Uiso 1 1 calc R U . . .
C2C C 0.2189(6) 0.6294(6) 0.7013(7) 0.104(4) Uani 1 1 d D U . . .
H2C1 H 0.233686 0.608828 0.666898 0.124 Uiso 1 1 calc R U . . .
H2C2 H 0.170499 0.632960 0.688057 0.124 Uiso 1 1 calc R U . . .
O3C O 0.2474(4) 0.6986(5) 0.7164(4) 0.097(2) Uani 1 1 d D U . . .
C1D C 0.1817(7) 0.7538(7) 0.7866(7) 0.117(5) Uani 1 1 d D U . . .
H1D1 H 0.181180 0.728738 0.824579 0.175 Uiso 1 1 calc R U . . .
H1D2 H 0.225322 0.749943 0.779890 0.175 Uiso 1 1 calc R U . . .
H1D3 H 0.149070 0.732810 0.751492 0.175 Uiso 1 1 calc R U . . .
C2D C 0.1657(9) 0.8289(8) 0.7923(10) 0.187(9) Uani 1 1 d D U . . .
H2D1 H 0.176147 0.841791 0.836580 0.224 Uiso 1 1 calc R U . . .
H2D2 H 0.193088 0.858530 0.772853 0.224 Uiso 1 1 calc R U . . .
N1 N 0.2701(17) 0.7333(9) 0.5371(8) 0.058(3) Uani 0.68(3) 1 d D U P B 3
O1 O 0.2585(5) 0.7026(7) 0.5828(7) 0.052(3) Uani 0.68(3) 1 d . U P B 3
O2 O 0.2610(8) 0.7005(9) 0.4870(6) 0.067(4) Uani 0.68(3) 1 d D U P B 3
O3 O 0.2898(10) 0.7949(9) 0.5495(10) 0.069(4) Uani 0.68(3) 1 d . U P B 3
N1' N 0.275(4) 0.7329(17) 0.528(2) 0.063(5) Uani 0.32(3) 1 d D U P B 4
O1' O 0.2665(14) 0.6821(17) 0.5607(18) 0.066(5) Uani 0.32(3) 1 d D U P B 4
O2' O 0.2862(15) 0.7222(15) 0.4772(14) 0.067(7) Uani 0.32(3) 1 d D U P B 4
O3' O 0.277(2) 0.7988(17) 0.532(2) 0.061(6) Uani 0.32(3) 1 d D U P B 4
N4 N 0.1938(6) 0.5322(6) 0.3921(6) 0.071(3) Uani 0.884(12) 1 d . U P B 5
O10 O 0.2168(4) 0.5905(4) 0.4159(5) 0.064(2) Uani 0.884(12) 1 d . U P B 5
O11 O 0.2073(5) 0.4785(5) 0.4254(5) 0.082(3) Uani 0.884(12) 1 d . U P B 5
O12 O 0.1598(5) 0.5312(6) 0.3393(5) 0.105(3) Uani 0.884(12) 1 d . U P B 5
N4' N 0.205(7) 0.514(4) 0.402(3) 0.072(7) Uani 0.116(12) 1 d D U P B 6
O10' O 0.203(4) 0.576(4) 0.383(4) 0.076(11) Uani 0.116(12) 1 d D U P B 6
O11' O 0.234(3) 0.500(3) 0.457(3) 0.070(6) Uani 0.116(12) 1 d D U P B 6
O12' O 0.181(3) 0.472(4) 0.360(3) 0.099(12) Uani 0.116(12) 1 d D U P B 6
N5 N 0.3062(15) 0.8711(15) 0.3479(13) 0.105(5) Uani 0.72(2) 1 d . U P B 7
O13 O 0.3031(7) 0.8238(10) 0.3867(7) 0.097(4) Uani 0.72(2) 1 d . U P B 7
O14 O 0.3309(8) 0.8582(12) 0.3055(7) 0.117(6) Uani 0.72(2) 1 d . U P B 7
O15 O 0.2826(9) 0.9347(9) 0.3572(9) 0.119(5) Uani 0.72(2) 1 d . U P B 7
N5' N 0.296(5) 0.883(3) 0.351(3) 0.105(7) Uani 0.28(2) 1 d D U P B 8
O13' O 0.304(3) 0.817(2) 0.358(3) 0.125(11) Uani 0.28(2) 1 d D U P B 8
O14' O 0.3050(18) 0.911(3) 0.3035(17) 0.111(9) Uani 0.28(2) 1 d D U P B 8
O15' O 0.2699(16) 0.916(2) 0.3859(17) 0.105(6) Uani 0.28(2) 1 d D U P B 8
N6 N 0.2454(8) 1.0008(6) 0.5134(7) 0.090(4) Uani 0.678(14) 1 d D U P B 9
O16 O 0.2560(9) 0.9353(6) 0.5237(7) 0.074(4) Uani 0.678(14) 1 d D U P B 9
O17 O 0.2467(10) 1.0234(12) 0.4613(8) 0.130(6) Uani 0.678(14) 1 d D U P B 9
O18 O 0.2354(7) 1.0403(6) 0.5533(7) 0.110(5) Uani 0.678(14) 1 d D U P B 9
N6' N 0.230(2) 0.9994(14) 0.4721(18) 0.096(6) Uani 0.322(14) 1 d D U P B 10
O16' O 0.252(2) 0.9435(19) 0.5000(19) 0.088(6) Uani 0.322(14) 1 d D U P B 10
O17' O 0.1871(18) 0.9979(14) 0.4212(14) 0.123(10) Uani 0.322(14) 1 d D U P B 10
O18' O 0.2589(19) 1.0547(14) 0.495(2) 0.123(10) Uani 0.322(14) 1 d D U P B 10


_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
N2 O6 1.210(14) . ?
N2 O5 1.282(15) . ?
N2 O4 1.318(15) . ?
N3 O7 1.193(12) . ?
N3 O8 1.216(12) . ?
N3 O9 1.259(12) . ?
C1A N2A 1.302(11) . ?
C1A C6A 1.425(11) . ?
C1A H1A 0.9500 . ?
C9A C10A 1.365(11) . ?
C9A C8A 1.387(12) . ?
C9A H9A 0.9500 . ?
C12A O11A 1.432(9) . ?
C12A C13A 1.479(12) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A N40A 1.481(11) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A N15A 1.315(11) . ?
C14A C19A 1.396(11) . ?
C14A H14A 0.9500 . ?
C16A C17A 1.350(11) . ?
C16A N15A 1.396(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.399(12) . ?
C17A H17A 0.9500 . ?
C20A C21A 1.358(12) . ?
C20A C19A 1.412(12) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.423(12) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.361(12) . ?
C22A H22A 0.9500 . ?
C25A O24A 1.434(9) . ?
C25A C26A 1.480(12) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A N40A 1.460(10) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A N28A 1.307(16) . ?
C27A C32A 1.407(15) . ?
C27A H27A 0.9500 . ?
C29A C30A 1.367(12) . ?
C29A N28A 1.382(14) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.417(13) . ?
C30A H30A 0.9500 . ?
C33A C34A 1.378(17) . ?
C33A C32A 1.399(17) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.437(15) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.371(13) . ?
C35A H35A 0.9500 . ?
C38A O37A 1.435(9) . ?
C38A C39A 1.506(12) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A N40A 1.454(11) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C1B N2B 1.334(12) . ?
C1B C6B 1.414(11) . ?
C1B H1B 0.9500 . ?
C9B C10B 1.344(12) . ?
C9B C8B 1.423(13) . ?
C9B H9B 0.9500 . ?
C14B N15B 1.303(11) . ?
C14B C19B 1.401(12) . ?
C14B H14B 0.9500 . ?
C16B C17B 1.359(11) . ?
C16B N15B 1.398(10) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.393(11) . ?
C17B H17B 0.9500 . ?
C20B C21B 1.375(13) . ?
C20B C19B 1.406(13) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.419(13) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.381(12) . ?
C22B H22B 0.9500 . ?
C27B N28B 1.333(13) . ?
C27B C32B 1.405(13) . ?
C27B H27B 0.9500 . ?
C29B C30B 1.371(12) . ?
C29B N28B 1.386(12) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.422(13) . ?
C30B H30B 0.9500 . ?
C33B C34B 1.356(15) . ?
C33B C32B 1.415(15) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.432(13) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.367(13) . ?
C35B H35B 0.9500 . ?
O3D C2D 1.438(10) . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E H1E 0.9500 . ?
C2E C3E 1.3900 . ?
C2E H2E 0.9500 . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9500 . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9500 . ?
C5E C6E 1.3900 . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C1F H1F 0.9500 . ?
C2F C3F 1.3900 . ?
C2F H2F 0.9500 . ?
C3F C4F 1.3900 . ?
C3F H3F 0.9500 . ?
C4F C5F 1.3900 . ?
C4F H4F 0.9500 . ?
C5F C6F 1.3900 . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C1G H1G 0.9500 . ?
C2G C3G 1.3900 . ?
C2G H2G 0.9500 . ?
C3G C4G 1.3900 . ?
C3G H3G 0.9500 . ?
C4G C5G 1.3900 . ?
C4G H4G 0.9500 . ?
C5G C6G 1.3900 . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
Cu1 O1 1.983(16) . ?
Cu1 N2B 1.992(7) . ?
Cu1 N2A 2.002(7) . ?
Cu1 O4 2.061(10) . ?
Cu1 O3C 2.256(9) . ?
Cu1 O3 2.40(3) . ?
Cu2 O11' 1.80(7) . ?
Cu2 N15B 2.007(7) . ?
Cu2 O7 2.014(8) . ?
Cu2 O10 2.018(10) . ?
Cu2 N15A 2.023(7) . ?
Cu2 O1' 2.31(4) . ?
Cu2 O2 2.410(18) . ?
Cu3 O15' 1.79(4) . ?
Cu3 O16' 1.89(4) . ?
Cu3 O13 1.982(18) . ?
Cu3 N28A 1.993(9) . ?
Cu3 N28B 2.024(8) . ?
Cu3 O16 2.120(16) . ?
Cu3 O3' 2.16(4) . ?
N2A C3A 1.384(11) . ?
C3A C4A 1.367(11) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.397(11) . ?
C4A H4AA 0.9500 . ?
C5A C10A 1.424(10) . ?
C5A C6A 1.430(11) . ?
C6A C7A 1.382(12) . ?
C7A C8A 1.359(12) . ?
C7A H7AA 0.9500 . ?
C8A H8AA 0.9500 . ?
C10A O11A 1.343(10) . ?
C18A C19A 1.421(11) . ?
C18A C23A 1.430(11) . ?
C23A O24A 1.364(9) . ?
C31A C32A 1.414(13) . ?
C31A C36A 1.422(11) . ?
C36A O37A 1.363(10) . ?
N2B C3B 1.365(12) . ?
C3B C4B 1.365(11) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.417(12) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.418(12) . ?
C5B C10B 1.419(11) . ?
C6B C7B 1.402(12) . ?
C7B C8B 1.346(12) . ?
C7B H7BA 0.9500 . ?
C8B H8BA 0.9500 . ?
C10B O11B 1.367(10) . ?
O11B C12B 1.422(9) . ?
C12B C13B 1.489(12) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B N40B 1.488(12) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C18B C23B 1.424(11) . ?
C18B C19B 1.429(10) . ?
C23B O24B 1.356(9) . ?
O24B C25B 1.444(9) . ?
C25B C26B 1.492(12) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B N40B 1.472(11) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C31B C32B 1.404(12) . ?
C31B C36B 1.411(12) . ?
C36B O37B 1.351(10) . ?
O37B C38B 1.431(10) . ?
C38B C39B 1.496(13) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B N40B 1.468(11) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C1C C2C 1.576(18) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2C O3C 1.443(8) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C1D C2D 1.475(9) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
N1 O3 1.245(18) . ?
N1 O2 1.255(9) . ?
N1 O1 1.263(16) . ?
N1' O3' 1.250(10) . ?
N1' O1' 1.251(10) . ?
N1' O2' 1.251(10) . ?
N4 O12 1.209(14) . ?
N4 O11 1.248(14) . ?
N4 O10 1.266(13) . ?
N4' O11' 1.251(10) . ?
N4' O10' 1.252(10) . ?
N4' O12' 1.252(10) . ?
N5 O14 1.23(2) . ?
N5 O13 1.26(2) . ?
N5 O15 1.34(3) . ?
N5' O14' 1.253(10) . ?
N5' O15' 1.254(10) . ?
N5' O13' 1.255(10) . ?
N6 O18 1.231(9) . ?
N6 O17 1.255(9) . ?
N6 O16 1.270(9) . ?
N6' O17' 1.248(10) . ?
N6' O18' 1.252(10) . ?
N6' O16' 1.255(10) . ?

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
O6 N2 O5 122.0(17) . . ?
O6 N2 O4 120.8(17) . . ?
O5 N2 O4 117.2(11) . . ?
O7 N3 O8 120.1(12) . . ?
O7 N3 O9 123.2(9) . . ?
O8 N3 O9 116.6(11) . . ?
N2A C1A C6A 123.7(8) . . ?
N2A C1A H1A 118.1 . . ?
C6A C1A H1A 118.1 . . ?
C10A C9A C8A 120.3(8) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
O11A C12A C13A 107.7(7) . . ?
O11A C12A H12A 110.2 . . ?
C13A C12A H12A 110.2 . . ?
O11A C12A H12B 110.2 . . ?
C13A C12A H12B 110.2 . . ?
H12A C12A H12B 108.5 . . ?
C12A C13A N40A 112.5(7) . . ?
C12A C13A H13A 109.1 . . ?
N40A C13A H13A 109.1 . . ?
C12A C13A H13B 109.1 . . ?
N40A C13A H13B 109.1 . . ?
H13A C13A H13B 107.8 . . ?
N15A C14A C19A 124.2(7) . . ?
N15A C14A H14A 117.9 . . ?
C19A C14A H14A 117.9 . . ?
C17A C16A N15A 121.4(8) . . ?
C17A C16A H16A 119.3 . . ?
N15A C16A H16A 119.3 . . ?
C16A C17A C18A 121.3(8) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A H17A 119.4 . . ?
C21A C20A C19A 119.0(8) . . ?
C21A C20A H20A 120.5 . . ?
C19A C20A H20A 120.5 . . ?
C20A C21A C22A 122.1(9) . . ?
C20A C21A H21A 119.0 . . ?
C22A C21A H21A 119.0 . . ?
C23A C22A C21A 119.7(8) . . ?
C23A C22A H22A 120.1 . . ?
C21A C22A H22A 120.1 . . ?
O24A C25A C26A 109.6(7) . . ?
O24A C25A H25A 109.8 . . ?
C26A C25A H25A 109.8 . . ?
O24A C25A H25B 109.8 . . ?
C26A C25A H25B 109.8 . . ?
H25A C25A H25B 108.2 . . ?
N40A C26A C25A 113.9(7) . . ?
N40A C26A H26A 108.8 . . ?
C25A C26A H26A 108.8 . . ?
N40A C26A H26B 108.8 . . ?
C25A C26A H26B 108.8 . . ?
H26A C26A H26B 107.7 . . ?
N28A C27A C32A 124.6(11) . . ?
N28A C27A H27A 117.7 . . ?
C32A C27A H27A 117.7 . . ?
C30A C29A N28A 122.4(11) . . ?
C30A C29A H29A 118.8 . . ?
N28A C29A H29A 118.8 . . ?
C29A C30A C31A 118.8(9) . . ?
C29A C30A H30A 120.6 . . ?
C31A C30A H30A 120.6 . . ?
C34A C33A C32A 119.6(11) . . ?
C34A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C33A C34A C35A 118.9(12) . . ?
C33A C34A H34A 120.5 . . ?
C35A C34A H34A 120.5 . . ?
C36A C35A C34A 122.0(10) . . ?
C36A C35A H35A 119.0 . . ?
C34A C35A H35A 119.0 . . ?
O37A C38A C39A 106.3(6) . . ?
O37A C38A H38A 110.5 . . ?
C39A C38A H38A 110.5 . . ?
O37A C38A H38B 110.5 . . ?
C39A C38A H38B 110.5 . . ?
H38A C38A H38B 108.7 . . ?
N40A C39A C38A 113.5(7) . . ?
N40A C39A H39A 108.9 . . ?
C38A C39A H39A 108.9 . . ?
N40A C39A H39B 108.9 . . ?
C38A C39A H39B 108.9 . . ?
H39A C39A H39B 107.7 . . ?
N2B C1B C6B 122.2(8) . . ?
N2B C1B H1B 118.9 . . ?
C6B C1B H1B 118.9 . . ?
C10B C9B C8B 119.7(8) . . ?
C10B C9B H9B 120.1 . . ?
C8B C9B H9B 120.1 . . ?
N15B C14B C19B 125.7(7) . . ?
N15B C14B H14B 117.1 . . ?
C19B C14B H14B 117.1 . . ?
C17B C16B N15B 121.7(8) . . ?
C17B C16B H16B 119.1 . . ?
N15B C16B H16B 119.1 . . ?
C16B C17B C18B 120.8(7) . . ?
C16B C17B H17B 119.6 . . ?
C18B C17B H17B 119.6 . . ?
C21B C20B C19B 119.5(8) . . ?
C21B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C20B C21B C22B 120.9(9) . . ?
C20B C21B H21B 119.5 . . ?
C22B C21B H21B 119.5 . . ?
C23B C22B C21B 120.2(9) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
N28B C27B C32B 122.7(9) . . ?
N28B C27B H27B 118.6 . . ?
C32B C27B H27B 118.6 . . ?
C30B C29B N28B 119.9(10) . . ?
C30B C29B H29B 120.1 . . ?
N28B C29B H29B 120.1 . . ?
C29B C30B C31B 122.4(9) . . ?
C29B C30B H30B 118.8 . . ?
C31B C30B H30B 118.8 . . ?
C34B C33B C32B 119.3(10) . . ?
C34B C33B H33B 120.3 . . ?
C32B C33B H33B 120.3 . . ?
C33B C34B C35B 120.9(11) . . ?
C33B C34B H34B 119.6 . . ?
C35B C34B H34B 119.6 . . ?
C36B C35B C34B 120.6(10) . . ?
C36B C35B H35B 119.7 . . ?
C34B C35B H35B 119.7 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E H1E 120.0 . . ?
C6E C1E H1E 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C1E C2E H2E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C2E C3E C4E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F H1F 120.0 . . ?
C6F C1F H1F 120.0 . . ?
C3F C2F C1F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C1F C2F H2F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
C1F C6F H6F 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G H1G 120.0 . . ?
C6G C1G H1G 120.0 . . ?
C1G C2G C3G 120.0 . . ?
C1G C2G H2G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C6G C5G C4G 120.0 . . ?
C6G C5G H5G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C5G C6G H6G 120.0 . . ?
C1G C6G H6G 120.0 . . ?
O1 Cu1 N2B 89.3(4) . . ?
O1 Cu1 N2A 87.8(4) . . ?
N2B Cu1 N2A 175.4(3) . . ?
O1 Cu1 O4 176.2(4) . . ?
N2B Cu1 O4 93.5(3) . . ?
N2A Cu1 O4 89.6(3) . . ?
O1 Cu1 O3C 93.0(4) . . ?
N2B Cu1 O3C 90.0(3) . . ?
N2A Cu1 O3C 93.7(3) . . ?
O4 Cu1 O3C 84.5(4) . . ?
O1 Cu1 O3 55.6(4) . . ?
N2B Cu1 O3 85.7(5) . . ?
N2A Cu1 O3 89.8(5) . . ?
O4 Cu1 O3 127.1(5) . . ?
O3C Cu1 O3 148.2(4) . . ?
O11' Cu2 N15B 90(2) . . ?
O11' Cu2 O7 118.2(18) . . ?
N15B Cu2 O7 89.2(3) . . ?
N15B Cu2 O10 88.9(3) . . ?
O7 Cu2 O10 177.7(3) . . ?
O11' Cu2 N15A 92(2) . . ?
N15B Cu2 N15A 178.3(3) . . ?
O7 Cu2 N15A 89.8(3) . . ?
O10 Cu2 N15A 92.1(3) . . ?
N15B Cu2 O1' 84.3(8) . . ?
O7 Cu2 O1' 69.6(8) . . ?
N15A Cu2 O1' 94.0(8) . . ?
N15B Cu2 O2 96.5(4) . . ?
O7 Cu2 O2 109.1(4) . . ?
N15A Cu2 O2 82.5(4) . . ?
O15' Cu3 N28A 98.5(11) . . ?
O16' Cu3 N28A 95.9(15) . . ?
O13 Cu3 N28A 84.2(6) . . ?
O15' Cu3 N28B 89.8(11) . . ?
O16' Cu3 N28B 92.4(16) . . ?
O13 Cu3 N28B 92.1(5) . . ?
N28A Cu3 N28B 167.6(4) . . ?
N28A Cu3 O16 91.6(6) . . ?
N28B Cu3 O16 94.3(6) . . ?
N28A Cu3 O3' 87.2(12) . . ?
N28B Cu3 O3' 83.7(11) . . ?
N2 O4 Cu1 108.8(9) . . ?
N3 O7 Cu2 114.7(7) . . ?
C1A N2A C3A 120.5(7) . . ?
C1A N2A Cu1 120.4(6) . . ?
C3A N2A Cu1 119.1(6) . . ?
C4A C3A N2A 119.3(8) . . ?
C4A C3A H3AA 120.3 . . ?
N2A C3A H3AA 120.3 . . ?
C3A C4A C5A 122.0(8) . . ?
C3A C4A H4AA 119.0 . . ?
C5A C4A H4AA 119.0 . . ?
C4A C5A C10A 124.0(7) . . ?
C4A C5A C6A 118.0(7) . . ?
C10A C5A C6A 118.0(7) . . ?
C7A C6A C1A 123.1(8) . . ?
C7A C6A C5A 120.7(7) . . ?
C1A C6A C5A 116.2(7) . . ?
C8A C7A C6A 119.0(8) . . ?
C8A C7A H7AA 120.5 . . ?
C6A C7A H7AA 120.5 . . ?
C7A C8A C9A 122.3(9) . . ?
C7A C8A H8AA 118.8 . . ?
C9A C8A H8AA 118.8 . . ?
O11A C10A C9A 126.1(7) . . ?
O11A C10A C5A 114.3(7) . . ?
C9A C10A C5A 119.7(8) . . ?
C10A O11A C12A 118.1(6) . . ?
C14A N15A C16A 117.9(7) . . ?
C14A N15A Cu2 122.7(5) . . ?
C16A N15A Cu2 119.2(6) . . ?
C17A C18A C19A 117.3(7) . . ?
C17A C18A C23A 123.9(7) . . ?
C19A C18A C23A 118.8(8) . . ?
C14A C19A C20A 121.9(8) . . ?
C14A C19A C18A 117.8(8) . . ?
C20A C19A C18A 120.1(8) . . ?
C22A C23A O24A 125.7(7) . . ?
C22A C23A C18A 120.0(7) . . ?
O24A C23A C18A 114.3(7) . . ?
C23A O24A C25A 117.9(7) . . ?
C27A N28A C29A 118.4(9) . . ?
C27A N28A Cu3 122.4(8) . . ?
C29A N28A Cu3 118.9(9) . . ?
C32A C31A C30A 119.1(8) . . ?
C32A C31A C36A 118.4(9) . . ?
C30A C31A C36A 122.4(8) . . ?
C33A C32A C27A 121.5(11) . . ?
C33A C32A C31A 121.8(9) . . ?
C27A C32A C31A 116.7(11) . . ?
O37A C36A C35A 126.1(8) . . ?
O37A C36A C31A 114.7(8) . . ?
C35A C36A C31A 119.2(9) . . ?
C36A O37A C38A 115.8(6) . . ?
C39A N40A C26A 110.3(7) . . ?
C39A N40A C13A 110.7(6) . . ?
C26A N40A C13A 110.7(7) . . ?
C1B N2B C3B 119.0(7) . . ?
C1B N2B Cu1 120.9(6) . . ?
C3B N2B Cu1 120.1(6) . . ?
C4B C3B N2B 123.2(9) . . ?
C4B C3B H3BA 118.4 . . ?
N2B C3B H3BA 118.4 . . ?
C3B C4B C5B 119.0(8) . . ?
C3B C4B H4BA 120.5 . . ?
C5B C4B H4BA 120.5 . . ?
C4B C5B C6B 118.2(7) . . ?
C4B C5B C10B 123.1(8) . . ?
C6B C5B C10B 118.7(8) . . ?
C7B C6B C1B 122.0(8) . . ?
C7B C6B C5B 119.7(7) . . ?
C1B C6B C5B 118.3(8) . . ?
C8B C7B C6B 119.8(9) . . ?
C8B C7B H7BA 120.1 . . ?
C6B C7B H7BA 120.1 . . ?
C7B C8B C9B 121.4(9) . . ?
C7B C8B H8BA 119.3 . . ?
C9B C8B H8BA 119.3 . . ?
C9B C10B O11B 125.9(7) . . ?
C9B C10B C5B 120.6(8) . . ?
O11B C10B C5B 113.4(7) . . ?
C10B O11B C12B 118.2(7) . . ?
O11B C12B C13B 108.4(7) . . ?
O11B C12B H12C 110.0 . . ?
C13B C12B H12C 110.0 . . ?
O11B C12B H12D 110.0 . . ?
C13B C12B H12D 110.0 . . ?
H12C C12B H12D 108.4 . . ?
N40B C13B C12B 114.0(7) . . ?
N40B C13B H13C 108.8 . . ?
C12B C13B H13C 108.8 . . ?
N40B C13B H13D 108.8 . . ?
C12B C13B H13D 108.8 . . ?
H13C C13B H13D 107.7 . . ?
C14B N15B C16B 117.2(7) . . ?
C14B N15B Cu2 123.4(5) . . ?
C16B N15B Cu2 119.4(6) . . ?
C17B C18B C23B 124.0(7) . . ?
C17B C18B C19B 118.0(7) . . ?
C23B C18B C19B 118.0(7) . . ?
C14B C19B C20B 122.6(7) . . ?
C14B C19B C18B 116.5(8) . . ?
C20B C19B C18B 120.9(8) . . ?
O24B C23B C22B 125.1(7) . . ?
O24B C23B C18B 114.3(7) . . ?
C22B C23B C18B 120.5(7) . . ?
C23B O24B C25B 117.4(7) . . ?
O24B C25B C26B 107.4(7) . . ?
O24B C25B H25C 110.2 . . ?
C26B C25B H25C 110.2 . . ?
O24B C25B H25D 110.2 . . ?
C26B C25B H25D 110.2 . . ?
H25C C25B H25D 108.5 . . ?
N40B C26B C25B 112.8(7) . . ?
N40B C26B H26C 109.0 . . ?
C25B C26B H26C 109.0 . . ?
N40B C26B H26D 109.0 . . ?
C25B C26B H26D 109.0 . . ?
H26C C26B H26D 107.8 . . ?
C27B N28B C29B 119.3(9) . . ?
C27B N28B Cu3 120.6(6) . . ?
C29B N28B Cu3 119.7(8) . . ?
C32B C31B C36B 120.8(9) . . ?
C32B C31B C30B 115.9(8) . . ?
C36B C31B C30B 123.2(8) . . ?
C31B C32B C27B 119.7(10) . . ?
C31B C32B C33B 119.6(9) . . ?
C27B C32B C33B 120.6(9) . . ?
O37B C36B C35B 125.9(8) . . ?
O37B C36B C31B 115.6(8) . . ?
C35B C36B C31B 118.6(9) . . ?
C36B O37B C38B 117.2(7) . . ?
O37B C38B C39B 108.5(8) . . ?
O37B C38B H38C 110.0 . . ?
C39B C38B H38C 110.0 . . ?
O37B C38B H38D 110.0 . . ?
C39B C38B H38D 110.0 . . ?
H38C C38B H38D 108.4 . . ?
N40B C39B C38B 110.8(7) . . ?
N40B C39B H39C 109.5 . . ?
C38B C39B H39C 109.5 . . ?
N40B C39B H39D 109.5 . . ?
C38B C39B H39D 109.5 . . ?
H39C C39B H39D 108.1 . . ?
C39B N40B C26B 111.2(7) . . ?
C39B N40B C13B 113.0(7) . . ?
C26B N40B C13B 110.4(7) . . ?
C2C C1C H1C1 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
C2C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
O3C C2C C1C 108.7(10) . . ?
O3C C2C H2C1 110.0 . . ?
C1C C2C H2C1 110.0 . . ?
O3C C2C H2C2 110.0 . . ?
C1C C2C H2C2 110.0 . . ?
H2C1 C2C H2C2 108.3 . . ?
C2C O3C Cu1 126.0(8) . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
O3D C2D C1D 111.3(15) . . ?
O3D C2D H2D1 109.4 . . ?
C1D C2D H2D1 109.4 . . ?
O3D C2D H2D2 109.4 . . ?
C1D C2D H2D2 109.4 . . ?
H2D1 C2D H2D2 108.0 . . ?
O3 N1 O2 129(2) . . ?
O3 N1 O1 112.1(18) . . ?
O2 N1 O1 119.3(15) . . ?
N1 O1 Cu1 106.2(11) . . ?
N1 O2 Cu2 108.3(12) . . ?
N1 O3 Cu1 86.1(13) . . ?
O3' N1' O1' 137(4) . . ?
O3' N1' O2' 103(3) . . ?
O1' N1' O2' 120(3) . . ?
N1' O1' Cu2 112(3) . . ?
N1' O3' Cu3 124(3) . . ?
O12 N4 O11 123.7(13) . . ?
O12 N4 O10 119.1(13) . . ?
O11 N4 O10 117.2(12) . . ?
N4 O10 Cu2 108.4(9) . . ?
O11' N4' O10' 120(7) . . ?
O11' N4' O12' 128(8) . . ?
O10' N4' O12' 112(7) . . ?
N4' O11' Cu2 115(5) . . ?
O14 N5 O13 120(3) . . ?
O14 N5 O15 124(2) . . ?
O13 N5 O15 116(2) . . ?
N5 O13 Cu3 108.7(19) . . ?
O14' N5' O15' 121(5) . . ?
O14' N5' O13' 119(4) . . ?
O15' N5' O13' 119(5) . . ?
N5' O15' Cu3 110(4) . . ?
O18 N6 O17 121.8(16) . . ?
O18 N6 O16 121.1(14) . . ?
O17 N6 O16 117.1(16) . . ?
N6 O16 Cu3 121.0(11) . . ?
O17' N6' O18' 123(4) . . ?
O17' N6' O16' 121(3) . . ?
O18' N6' O16' 115(4) . . ?
N6' O16' Cu3 120(4) . . ?

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
O11A C12A C13A N40A -62.1(10) . . . . ?
N15A C16A C17A C18A 0.0(13) . . . . ?
C19A C20A C21A C22A -0.8(15) . . . . ?
C20A C21A C22A C23A 2.5(15) . . . . ?
O24A C25A C26A N40A -64.6(10) . . . . ?
N28A C29A C30A C31A -0.1(16) . . . . ?
C32A C33A C34A C35A 3(2) . . . . ?
C33A C34A C35A C36A 0(2) . . . . ?
O37A C38A C39A N40A -64.0(9) . . . . ?
N15B C16B C17B C18B 0.7(14) . . . . ?
C19B C20B C21B C22B 0.6(16) . . . . ?
C20B C21B C22B C23B -0.1(17) . . . . ?
N28B C29B C30B C31B 0.8(14) . . . . ?
C32B C33B C34B C35B 2.7(14) . . . . ?
C33B C34B C35B C36B -4.0(14) . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
C2E C1E C6E C5E 0.0 . . . . ?
C6F C1F C2F C3F 0.0 . . . . ?
C1F C2F C3F C4F 0.0 . . . . ?
C2F C3F C4F C5F 0.0 . . . . ?
C3F C4F C5F C6F 0.0 . . . . ?
C4F C5F C6F C1F 0.0 . . . . ?
C2F C1F C6F C5F 0.0 . . . . ?
C6G C1G C2G C3G 0.0 . . . . ?
C1G C2G C3G C4G 0.0 . . . . ?
C2G C3G C4G C5G 0.0 . . . . ?
C3G C4G C5G C6G 0.0 . . . . ?
C4G C5G C6G C1G 0.0 . . . . ?
C2G C1G C6G C5G 0.0 . . . . ?
O6 N2 O4 Cu1 -171.1(9) . . . . ?
O5 N2 O4 Cu1 8.9(11) . . . . ?
O8 N3 O7 Cu2 169.1(10) . . . . ?
O9 N3 O7 Cu2 -15.0(14) . . . . ?
C6A C1A N2A C3A 0.9(13) . . . . ?
C6A C1A N2A Cu1 -179.6(6) . . . . ?
C1A N2A C3A C4A -0.6(12) . . . . ?
Cu1 N2A C3A C4A 179.9(6) . . . . ?
N2A C3A C4A C5A -1.7(12) . . . . ?
C3A C4A C5A C10A -177.8(8) . . . . ?
C3A C4A C5A C6A 3.6(12) . . . . ?
N2A C1A C6A C7A 178.7(8) . . . . ?
N2A C1A C6A C5A 0.9(12) . . . . ?
C4A C5A C6A C7A 179.1(8) . . . . ?
C10A C5A C6A C7A 0.3(11) . . . . ?
C4A C5A C6A C1A -3.1(11) . . . . ?
C10A C5A C6A C1A 178.2(7) . . . . ?
C1A C6A C7A C8A -177.7(8) . . . . ?
C5A C6A C7A C8A 0.0(13) . . . . ?
C6A C7A C8A C9A 0.1(14) . . . . ?
C10A C9A C8A C7A -0.5(14) . . . . ?
C8A C9A C10A O11A 180.0(8) . . . . ?
C8A C9A C10A C5A 0.8(13) . . . . ?
C4A C5A C10A O11A 1.3(11) . . . . ?
C6A C5A C10A O11A 180.0(7) . . . . ?
C4A C5A C10A C9A -179.4(8) . . . . ?
C6A C5A C10A C9A -0.8(11) . . . . ?
C9A C10A O11A C12A 7.5(12) . . . . ?
C5A C10A O11A C12A -173.3(7) . . . . ?
C13A C12A O11A C10A 177.0(7) . . . . ?
C19A C14A N15A C16A 1.0(12) . . . . ?
C19A C14A N15A Cu2 175.7(6) . . . . ?
C17A C16A N15A C14A 0.2(12) . . . . ?
C17A C16A N15A Cu2 -174.7(7) . . . . ?
C16A C17A C18A C19A -1.2(12) . . . . ?
C16A C17A C18A C23A -179.1(8) . . . . ?
N15A C14A C19A C20A -178.8(8) . . . . ?
N15A C14A C19A C18A -2.3(13) . . . . ?
C21A C20A C19A C14A 177.6(9) . . . . ?
C21A C20A C19A C18A 1.2(13) . . . . ?
C17A C18A C19A C14A 2.3(12) . . . . ?
C23A C18A C19A C14A -179.7(7) . . . . ?
C17A C18A C19A C20A 178.9(8) . . . . ?
C23A C18A C19A C20A -3.2(12) . . . . ?
C21A C22A C23A O24A 177.3(8) . . . . ?
C21A C22A C23A C18A -4.4(13) . . . . ?
C17A C18A C23A C22A -177.3(8) . . . . ?
C19A C18A C23A C22A 4.8(12) . . . . ?
C17A C18A C23A O24A 1.1(12) . . . . ?
C19A C18A C23A O24A -176.8(7) . . . . ?
C22A C23A O24A C25A 1.7(12) . . . . ?
C18A C23A O24A C25A -176.6(7) . . . . ?
C26A C25A O24A C23A -166.1(7) . . . . ?
C32A C27A N28A C29A 3.4(19) . . . . ?
C32A C27A N28A Cu3 177.1(9) . . . . ?
C30A C29A N28A C27A -2.2(17) . . . . ?
C30A C29A N28A Cu3 -176.1(8) . . . . ?
C29A C30A C31A C32A 1.3(15) . . . . ?
C29A C30A C31A C36A -178.6(10) . . . . ?
C34A C33A C32A C27A 178.1(13) . . . . ?
C34A C33A C32A C31A -3(2) . . . . ?
N28A C27A C32A C33A 177.0(13) . . . . ?
N28A C27A C32A C31A -2.2(19) . . . . ?
C30A C31A C32A C33A -179.4(11) . . . . ?
C36A C31A C32A C33A 0.4(17) . . . . ?
C30A C31A C32A C27A -0.3(16) . . . . ?
C36A C31A C32A C27A 179.6(10) . . . . ?
C34A C35A C36A O37A 178.7(11) . . . . ?
C34A C35A C36A C31A -2.0(18) . . . . ?
C32A C31A C36A O37A -178.7(9) . . . . ?
C30A C31A C36A O37A 1.2(14) . . . . ?
C32A C31A C36A C35A 2.0(15) . . . . ?
C30A C31A C36A C35A -178.2(10) . . . . ?
C35A C36A O37A C38A 4.7(15) . . . . ?
C31A C36A O37A C38A -174.6(8) . . . . ?
C39A C38A O37A C36A -179.9(8) . . . . ?
C38A C39A N40A C26A 160.5(7) . . . . ?
C38A C39A N40A C13A -76.7(8) . . . . ?
C25A C26A N40A C39A -79.1(9) . . . . ?
C25A C26A N40A C13A 158.0(7) . . . . ?
C12A C13A N40A C39A 163.3(7) . . . . ?
C12A C13A N40A C26A -74.1(9) . . . . ?
C6B C1B N2B C3B 2.3(14) . . . . ?
C6B C1B N2B Cu1 -176.5(7) . . . . ?
C1B N2B C3B C4B -0.9(16) . . . . ?
Cu1 N2B C3B C4B 177.9(8) . . . . ?
N2B C3B C4B C5B -2.4(16) . . . . ?
C3B C4B C5B C6B 4.2(14) . . . . ?
C3B C4B C5B C10B -177.2(9) . . . . ?
N2B C1B C6B C7B 177.3(9) . . . . ?
N2B C1B C6B C5B -0.3(14) . . . . ?
C4B C5B C6B C7B 179.4(9) . . . . ?
C10B C5B C6B C7B 0.8(13) . . . . ?
C4B C5B C6B C1B -2.9(13) . . . . ?
C10B C5B C6B C1B 178.4(8) . . . . ?
C1B C6B C7B C8B -179.4(9) . . . . ?
C5B C6B C7B C8B -1.8(15) . . . . ?
C6B C7B C8B C9B 1.3(16) . . . . ?
C10B C9B C8B C7B 0.3(15) . . . . ?
C8B C9B C10B O11B 179.4(9) . . . . ?
C8B C9B C10B C5B -1.4(14) . . . . ?
C4B C5B C10B C9B -177.7(9) . . . . ?
C6B C5B C10B C9B 0.9(13) . . . . ?
C4B C5B C10B O11B 1.6(13) . . . . ?
C6B C5B C10B O11B -179.9(8) . . . . ?
C9B C10B O11B C12B 7.7(14) . . . . ?
C5B C10B O11B C12B -171.5(8) . . . . ?
C10B O11B C12B C13B 177.7(8) . . . . ?
O11B C12B C13B N40B -59.7(10) . . . . ?
C19B C14B N15B C16B -0.8(13) . . . . ?
C19B C14B N15B Cu2 176.0(7) . . . . ?
C17B C16B N15B C14B -0.5(12) . . . . ?
C17B C16B N15B Cu2 -177.4(7) . . . . ?
C16B C17B C18B C23B 178.3(9) . . . . ?
C16B C17B C18B C19B 0.3(13) . . . . ?
N15B C14B C19B C20B -177.4(9) . . . . ?
N15B C14B C19B C18B 1.8(13) . . . . ?
C21B C20B C19B C14B 178.8(10) . . . . ?
C21B C20B C19B C18B -0.4(15) . . . . ?
C17B C18B C19B C14B -1.4(12) . . . . ?
C23B C18B C19B C14B -179.6(8) . . . . ?
C17B C18B C19B C20B 177.8(9) . . . . ?
C23B C18B C19B C20B -0.4(13) . . . . ?
C21B C22B C23B O24B 177.3(10) . . . . ?
C21B C22B C23B C18B -0.7(15) . . . . ?
C17B C18B C23B O24B 4.7(13) . . . . ?
C19B C18B C23B O24B -177.2(8) . . . . ?
C17B C18B C23B C22B -177.1(9) . . . . ?
C19B C18B C23B C22B 0.9(13) . . . . ?
C22B C23B O24B C25B 6.5(14) . . . . ?
C18B C23B O24B C25B -175.5(8) . . . . ?
C23B O24B C25B C26B -173.0(8) . . . . ?
O24B C25B C26B N40B -61.5(10) . . . . ?
C32B C27B N28B C29B 3.5(14) . . . . ?
C32B C27B N28B Cu3 176.5(6) . . . . ?
C30B C29B N28B C27B -3.4(14) . . . . ?
C30B C29B N28B Cu3 -176.4(7) . . . . ?
C29B C30B C31B C32B 1.6(13) . . . . ?
C29B C30B C31B C36B 179.4(8) . . . . ?
C36B C31B C32B C27B -179.4(8) . . . . ?
C30B C31B C32B C27B -1.5(12) . . . . ?
C36B C31B C32B C33B -2.0(12) . . . . ?
C30B C31B C32B C33B 175.9(8) . . . . ?
N28B C27B C32B C31B -1.1(13) . . . . ?
N28B C27B C32B C33B -178.5(9) . . . . ?
C34B C33B C32B C31B 0.2(14) . . . . ?
C34B C33B C32B C27B 177.6(9) . . . . ?
C34B C35B C36B O37B -178.5(8) . . . . ?
C34B C35B C36B C31B 2.2(13) . . . . ?
C32B C31B C36B O37B -178.7(7) . . . . ?
C30B C31B C36B O37B 3.6(12) . . . . ?
C32B C31B C36B C35B 0.7(12) . . . . ?
C30B C31B C36B C35B -177.0(8) . . . . ?
C35B C36B O37B C38B 1.6(12) . . . . ?
C31B C36B O37B C38B -179.1(7) . . . . ?
C36B O37B C38B C39B 170.2(7) . . . . ?
O37B C38B C39B N40B -73.5(9) . . . . ?
C38B C39B N40B C26B -77.1(8) . . . . ?
C38B C39B N40B C13B 158.0(7) . . . . ?
C25B C26B N40B C39B 152.2(8) . . . . ?
C25B C26B N40B C13B -81.6(9) . . . . ?
C12B C13B N40B C39B -73.9(9) . . . . ?
C12B C13B N40B C26B 160.8(7) . . . . ?
C1C C2C O3C Cu1 145.3(8) . . . . ?
O3 N1 O1 Cu1 -2(3) . . . . ?
O2 N1 O1 Cu1 178(2) . . . . ?
O3 N1 O2 Cu2 163(3) . . . . ?
O1 N1 O2 Cu2 -17(3) . . . . ?
O2 N1 O3 Cu1 -179(3) . . . . ?
O1 N1 O3 Cu1 1(2) . . . . ?
O3' N1' O1' Cu2 172(9) . . . . ?
O2' N1' O1' Cu2 -11(8) . . . . ?
O1' N1' O3' Cu3 -170(7) . . . . ?
O2' N1' O3' Cu3 13(8) . . . . ?
O12 N4 O10 Cu2 168.9(12) . . . . ?
O11 N4 O10 Cu2 -10.2(14) . . . . ?
O10' N4' O11' Cu2 12(17) . . . . ?
O12' N4' O11' Cu2 -174(12) . . . . ?
N15B Cu2 O11' N4' 83(9) . . . . ?
O7 Cu2 O11' N4' 172(8) . . . . ?
N15A Cu2 O11' N4' -97(9) . . . . ?
O14 N5 O13 Cu3 169(2) . . . . ?
O15 N5 O13 Cu3 -9(3) . . . . ?
O14' N5' O15' Cu3 -170(7) . . . . ?
O13' N5' O15' Cu3 22(10) . . . . ?
N28A Cu3 O15' N5' 70(5) . . . . ?
N28B Cu3 O15' N5' -101(5) . . . . ?
O18 N6 O16 Cu3 -177.7(14) . . . . ?
O17 N6 O16 Cu3 1(3) . . . . ?
O17' N6' O16' Cu3 46(7) . . . . ?
O18' N6' O16' Cu3 -125(5) . . . . ?
N28A Cu3 O16' N6' 109(4) . . . . ?
N28B Cu3 O16' N6' -81(4) . . . . ?

_refine_diff_density_max         2.173
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_Co_3D
_database_code_depnum_ccdc_archive 'CCDC 2320517'
loop_
_audit_author_name
_audit_author_address
'Jihun Han'
;Pusan National University
South Korea
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 Co N6 O11'
_chemical_formula_weight         749.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0048 0.0026 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0085 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3355 0.7890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   17.551(4)
_cell_length_b                   14.217(3)
_cell_length_c                   14.235(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.49(3)
_cell_angle_gamma                90
_cell_volume                     3281.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    48885
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      33.547

_exptl_crystal_description       rod
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    0.430
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25431
_diffrn_reflns_av_unetI/netI     0.1625
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         33.472
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14624
_reflns_number_gt                7276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.767
_reflns_Friedel_fraction_full    1.000

_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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Flack x determined using 2341 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(11)
_chemical_absolute_configuration .
_refine_ls_number_reflns         14624
_refine_ls_number_parameters     472
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_restrained_S_all      0.851
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.40369(18) 0.3081(2) -0.0325(2) 0.0369(7) Uani 1 1 d . . . . .
N1 N 0.2501(2) 0.6109(3) -0.1015(3) 0.0250(8) Uani 1 1 d . . . . .
O2 O 0.45691(16) 0.3417(2) 0.2577(2) 0.0356(7) Uani 1 1 d . . . . .
N2 N 0.6719(2) 0.2402(3) 0.7115(3) 0.0275(8) Uani 1 1 d . . . . .
Co2 Co 0.65592(3) 0.21789(4) 0.84879(4) 0.02534(12) Uani 1 1 d . . . . .
O3 O 0.5608(2) 0.1225(3) 0.7981(3) 0.0370(8) Uani 1 1 d . . . . .
H1 H 0.541(3) 0.085(4) 0.830(4) 0.055 Uiso 1 1 d . U . . .
H5 H 0.520(3) 0.128(4) 0.745(4) 0.055 Uiso 1 1 d . U . . .
O4 O 0.6574(2) 0.2338(2) 0.3563(3) 0.0324(6) Uani 1 1 d . . . . .
N5 N 0.7295(2) 0.2944(3) 1.0244(3) 0.0324(8) Uani 1 1 d . . . . .
O5 O 0.7669(2) 0.3316(3) 1.1082(2) 0.0520(9) Uani 1 1 d . . . . .
O6 O 0.67190(19) 0.2368(3) 1.0084(2) 0.0400(8) Uani 1 1 d . . . . .
N4 N 0.5704(2) 0.6642(2) 0.3085(2) 0.0274(8) Uani 1 1 d . . . . .
N3 N 0.5146(2) 0.2033(2) 0.1534(2) 0.0266(7) Uani 1 1 d . . . . .
C6 C 0.5148(3) 0.4238(3) 0.0264(3) 0.0312(9) Uani 1 1 d . . . . .
H6 H 0.556404 0.377789 0.047304 0.037 Uiso 1 1 calc R U . . .
O7 O 0.74902(16) 0.3141(2) 0.9493(2) 0.0307(6) Uani 1 1 d . . . . .
O8 O 0.5189(2) -0.0050(3) 0.9141(3) 0.0545(9) Uani 1 1 d . . . . .
C9 C 0.7207(2) 0.3385(3) 0.6077(3) 0.0263(8) Uani 1 1 d . . . . .
O10 O 0.3986(3) 0.0346(4) 0.8100(4) 0.0774(13) Uani 1 1 d . . . . .
O11 O 0.4401(2) 0.1281(4) 0.6122(3) 0.0724(14) Uani 1 1 d . . . . .
H9 H 0.397(5) 0.131(6) 0.614(6) 0.109 Uiso 1 1 d . U . . .
H10 H 0.440(5) 0.124(6) 0.552(6) 0.109 Uiso 1 1 d . U . . .
C2 C 0.3304(2) 0.6311(3) -0.0635(3) 0.0286(9) Uani 1 1 d . . . . .
H2 H 0.345663 0.694924 -0.057288 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2299(2) 0.5180(3) -0.1077(3) 0.0304(9) Uani 1 1 d . . . . .
H3 H 0.173806 0.501687 -0.131884 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2865(2) 0.4476(3) -0.0810(3) 0.0295(9) Uani 1 1 d . . . . .
H4 H 0.268659 0.384733 -0.088247 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4789(3) 0.5888(3) 0.0093(3) 0.0344(10) Uani 1 1 d . . . . .
H7 H 0.495301 0.652181 0.017291 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7126(2) 0.3152(3) 0.6998(3) 0.0295(9) Uani 1 1 d . . . . .
H8 H 0.737385 0.354955 0.756034 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6415(2) 0.1978(3) 0.5379(3) 0.0276(9) Uani 1 1 d . . . . .
H11 H 0.616388 0.155645 0.483994 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6368(2) 0.1829(3) 0.6292(3) 0.0282(8) Uani 1 1 d . . . . .
H12 H 0.607495 0.129877 0.636596 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3319(2) 0.4361(3) 0.1901(3) 0.0336(10) Uani 1 1 d . . . . .
H18 H 0.296735 0.383523 0.173080 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2988(2) 0.5280(4) 0.1708(3) 0.0364(11) Uani 1 1 d . . . . .
H19 H 0.241288 0.535292 0.140357 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3468(2) 0.6060(4) 0.1943(3) 0.0322(10) Uani 1 1 d . . . . .
H20 H 0.322941 0.666257 0.181173 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6020(2) 0.5755(3) 0.3252(3) 0.0309(9) Uani 1 1 d . . . . .
H23 H 0.659645 0.568617 0.353766 0.037 Uiso 1 1 calc R U . . .
C24 C 0.5552(2) 0.4963(3) 0.3032(3) 0.0296(9) Uani 1 1 d . . . . .
H24 H 0.580475 0.436824 0.317342 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4884(2) 0.6719(3) 0.2655(3) 0.0271(9) Uani 1 1 d . . . . .
H25 H 0.465511 0.732615 0.251860 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7635(2) 0.4197(3) 0.5970(3) 0.0325(9) Uani 1 1 d . . . . .
H26 H 0.786550 0.461612 0.651747 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7710(2) 0.4364(3) 0.5073(3) 0.0359(10) Uani 1 1 d . . . . .
H27 H 0.799181 0.490537 0.500476 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7379(2) 0.3749(3) 0.4241(3) 0.0341(10) Uani 1 1 d . . . . .
H28 H 0.745696 0.387091 0.363454 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5359(3) 0.5187(4) 0.0371(4) 0.0376(11) Uani 1 1 d . . . . .
H33 H 0.592069 0.535050 0.064853 0.045 Uiso 1 1 calc R U . . .
C1 C 0.3935(2) 0.5642(3) -0.0323(3) 0.0254(8) Uani 1 1 d . . . . .
C5 C 0.4330(2) 0.3972(3) -0.0149(3) 0.0274(9) Uani 1 1 d . . . . .
N6 N 0.4418(3) -0.0182(4) 0.8783(4) 0.0537(12) Uani 1 1 d . . . . .
O9 O 0.4115(4) -0.0831(4) 0.9108(4) 0.1007(19) Uani 1 1 d . . . . .
C10 C 0.6847(2) 0.2773(3) 0.5242(3) 0.0240(8) Uani 1 1 d . . . . .
C13 C 0.4565(3) 0.2306(3) -0.0327(3) 0.0313(9) Uani 1 1 d . . . . .
H13A H 0.510960 0.254375 -0.025018 0.038 Uiso 1 1 calc R U . . .
H13B H 0.433089 0.196975 -0.097584 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4648(3) 0.1645(3) 0.0534(3) 0.0339(10) Uani 1 1 d . . . . .
H14A H 0.409714 0.149491 0.051474 0.041 Uiso 1 1 calc R U . . .
H14B H 0.490039 0.105720 0.043674 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4778(3) 0.1831(3) 0.2274(3) 0.0304(9) Uani 1 1 d . . . . .
H15A H 0.520921 0.182889 0.296019 0.036 Uiso 1 1 calc R U . . .
H15B H 0.452400 0.120565 0.214161 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4140(3) 0.2552(3) 0.2214(3) 0.0331(9) Uani 1 1 d . . . . .
H16A H 0.374683 0.262235 0.151079 0.040 Uiso 1 1 calc R U . . .
H16B H 0.383699 0.236329 0.263619 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4167(2) 0.4243(3) 0.2343(3) 0.0278(9) Uani 1 1 d . . . . .
C21 C 0.4345(2) 0.5948(3) 0.2396(3) 0.0247(8) Uani 1 1 d . . . . .
C22 C 0.4681(2) 0.5038(3) 0.2587(3) 0.0259(8) Uani 1 1 d . . . . .
C29 C 0.6941(2) 0.2970(3) 0.4313(3) 0.0281(9) Uani 1 1 d . . . . .
C30 C 0.6021(2) 0.1784(3) 0.1866(3) 0.0323(10) Uani 1 1 d . . . . .
H30A H 0.616149 0.172677 0.126488 0.039 Uiso 1 1 calc R U . . .
H30B H 0.610752 0.116686 0.219794 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6590(3) 0.2473(4) 0.2578(3) 0.0357(10) Uani 1 1 d . . . . .
H31A H 0.715102 0.238140 0.260389 0.043 Uiso 1 1 calc R U . . .
H31B H 0.641582 0.311541 0.234235 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3711(2) 0.4676(3) -0.0428(3) 0.0252(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.355(5) . ?
O1 C13 1.440(5) . ?
N1 C2 1.334(5) . ?
N1 C3 1.361(6) . ?
N1 Co2 2.157(4) 3_454 ?
O2 C17 1.345(5) . ?
O2 C16 1.431(5) . ?
N2 C8 1.328(6) . ?
N2 C12 1.365(5) . ?
N2 Co2 2.103(3) . ?
Co2 O3 2.056(3) . ?
Co2 N4 2.175(3) 2_565 ?
Co2 O7 2.191(3) . ?
Co2 O6 2.197(3) . ?
O4 C29 1.356(5) . ?
O4 C31 1.426(6) . ?
N5 O5 1.239(5) . ?
N5 O6 1.253(5) . ?
N5 O7 1.271(5) . ?
N4 C25 1.336(5) . ?
N4 C23 1.362(5) . ?
N3 C15 1.459(5) . ?
N3 C14 1.464(5) . ?
N3 C30 1.467(5) . ?
C6 C5 1.380(6) . ?
C6 C33 1.391(7) . ?
O8 N6 1.263(6) . ?
C9 C8 1.410(6) . ?
C9 C10 1.412(6) . ?
C9 C26 1.418(6) . ?
O10 N6 1.233(6) . ?
C2 C1 1.398(6) . ?
C3 C4 1.357(6) . ?
C4 C34 1.402(5) . ?
C7 C33 1.360(6) . ?
C7 C1 1.428(5) . ?
C11 C12 1.350(5) . ?
C11 C10 1.416(6) . ?
C18 C17 1.387(5) . ?
C18 C19 1.413(7) . ?
C19 C20 1.354(6) . ?
C20 C21 1.433(5) . ?
C23 C24 1.357(6) . ?
C24 C22 1.419(5) . ?
C25 C21 1.402(6) . ?
C26 C27 1.354(6) . ?
C27 C28 1.407(7) . ?
C28 C29 1.374(6) . ?
C1 C34 1.421(6) . ?
C5 C34 1.417(6) . ?
N6 O9 1.240(6) . ?
C10 C29 1.421(5) . ?
C13 C14 1.507(6) . ?
C15 C16 1.496(6) . ?
C17 C22 1.404(6) . ?
C21 C22 1.405(6) . ?
C30 C31 1.487(6) . ?

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
C5 O1 C13 121.1(3) . . ?
C2 N1 C3 116.3(4) . . ?
C2 N1 Co2 122.6(3) . 3_454 ?
C3 N1 Co2 121.0(3) . 3_454 ?
C17 O2 C16 120.5(3) . . ?
C8 N2 C12 117.4(3) . . ?
C8 N2 Co2 120.5(3) . . ?
C12 N2 Co2 122.0(3) . . ?
O3 Co2 N2 98.78(16) . . ?
O3 Co2 N1 93.89(12) . 3_546 ?
N2 Co2 N1 93.06(14) . 3_546 ?
O3 Co2 N4 91.70(14) . 2_565 ?
N2 Co2 N4 87.85(13) . 2_565 ?
N1 Co2 N4 174.13(14) 3_546 2_565 ?
O3 Co2 O7 160.72(14) . . ?
N2 Co2 O7 100.44(13) . . ?
N1 Co2 O7 86.54(12) 3_546 . ?
N4 Co2 O7 87.59(12) 2_565 . ?
O3 Co2 O6 102.07(15) . . ?
N2 Co2 O6 158.98(13) . . ?
N1 Co2 O6 88.18(14) 3_546 . ?
N4 Co2 O6 88.90(13) 2_565 . ?
O7 Co2 O6 58.66(12) . . ?
C29 O4 C31 120.2(4) . . ?
O5 N5 O6 123.2(4) . . ?
O5 N5 O7 120.1(4) . . ?
O6 N5 O7 116.7(3) . . ?
N5 O6 Co2 92.4(2) . . ?
C25 N4 C23 116.8(4) . . ?
C25 N4 Co2 124.8(3) . 2_564 ?
C23 N4 Co2 118.3(3) . 2_564 ?
C15 N3 C14 111.3(3) . . ?
C15 N3 C30 114.7(3) . . ?
C14 N3 C30 112.6(3) . . ?
C5 C6 C33 120.2(4) . . ?
N5 O7 Co2 92.2(2) . . ?
C8 C9 C10 117.8(4) . . ?
C8 C9 C26 122.5(4) . . ?
C10 C9 C26 119.7(4) . . ?
N1 C2 C1 124.6(4) . . ?
C4 C3 N1 123.6(4) . . ?
C3 C4 C34 120.8(4) . . ?
C33 C7 C1 118.7(4) . . ?
N2 C8 C9 123.7(4) . . ?
C12 C11 C10 119.4(4) . . ?
C11 C12 N2 123.9(4) . . ?
C17 C18 C19 119.3(4) . . ?
C20 C19 C18 122.6(4) . . ?
C19 C20 C21 118.7(4) . . ?
C24 C23 N4 123.9(4) . . ?
C23 C24 C22 119.6(4) . . ?
N4 C25 C21 123.8(4) . . ?
C27 C26 C9 119.4(4) . . ?
C26 C27 C28 121.9(4) . . ?
C29 C28 C27 120.0(4) . . ?
C7 C33 C6 122.9(4) . . ?
C2 C1 C34 118.1(4) . . ?
C2 C1 C7 122.9(4) . . ?
C34 C1 C7 119.0(4) . . ?
O1 C5 C6 126.5(4) . . ?
O1 C5 C34 114.3(3) . . ?
C6 C5 C34 119.1(4) . . ?
O10 N6 O9 121.6(6) . . ?
O10 N6 O8 117.9(5) . . ?
O9 N6 O8 120.4(6) . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 C29 119.2(4) . . ?
C11 C10 C29 123.0(4) . . ?
O1 C13 C14 109.7(3) . . ?
N3 C14 C13 113.1(4) . . ?
N3 C15 C16 110.6(3) . . ?
O2 C16 C15 106.8(3) . . ?
O2 C17 C18 126.0(4) . . ?
O2 C17 C22 114.5(3) . . ?
C18 C17 C22 119.4(4) . . ?
C25 C21 C22 118.6(3) . . ?
C25 C21 C20 122.2(4) . . ?
C22 C21 C20 119.2(4) . . ?
C17 C22 C21 120.8(4) . . ?
C17 C22 C24 122.0(4) . . ?
C21 C22 C24 117.2(4) . . ?
O4 C29 C28 125.8(4) . . ?
O4 C29 C10 114.4(4) . . ?
C28 C29 C10 119.7(4) . . ?
N3 C30 C31 114.0(4) . . ?
O4 C31 C30 108.7(4) . . ?
C4 C34 C5 123.4(4) . . ?
C4 C34 C1 116.5(4) . . ?
C5 C34 C1 120.1(4) . . ?

_refine_diff_density_max         0.988
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.085

