# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_BUT-301
_database_code_depnum_ccdc_archive 'CCDC 1911707'
loop_
_audit_author_name
_audit_author_address
'Lin-Hua Xie'
;Beijing University of Technology
China
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0(C280 Cu26 N4 O124), 0.02(C2 N2), 0.07(O), 0.'
_chemical_formula_sum            'C66 H27 Cl0.50 Cu6 N3 O35'
_chemical_formula_weight         1820.87

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           58
_space_group_name_H-M_alt        'P n n m'
_space_group_name_Hall           '-P 2 2n'

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

_cell_length_a                   18.4362(7)
_cell_length_b                   33.5056(10)
_cell_length_c                   25.5225(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15765.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4296
_cell_measurement_theta_min      3.5790
_cell_measurement_theta_max      21.8930

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.767
_exptl_crystal_F_000             3626
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.847
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
Olex2 1.2-beta 
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292) 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_reflns_number            46526
_diffrn_reflns_av_unetI/netI     0.1229
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.332
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13719
_reflns_number_gt                7421
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0629P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13719
_refine_ls_number_parameters     590
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8662(3) 0.38406(13) 0.38405(19) 0.0521(13) Uani 1 1 d . . . . .
C2 C 0.8555(3) 0.34882(13) 0.35757(19) 0.0533(13) Uani 1 1 d . . . . .
H2 H 0.878807 0.325766 0.368913 0.064 Uiso 1 1 calc R U . . .
C3 C 0.8110(3) 0.34729(13) 0.3147(2) 0.0623(15) Uani 1 1 d . . . . .
C4 C 0.7736(4) 0.38108(16) 0.2990(3) 0.103(2) Uani 1 1 d . . . . .
H4 H 0.742469 0.380015 0.270398 0.123 Uiso 1 1 calc R U . . .
C5 C 0.7828(4) 0.41687(16) 0.3265(3) 0.104(3) Uani 1 1 d . . . . .
C6 C 0.8295(3) 0.41794(14) 0.3690(2) 0.0790(19) Uani 1 1 d . . . . .
H6 H 0.836081 0.441622 0.387368 0.095 Uiso 1 1 calc R U . . .
C7 C 0.8346(2) 0.60442(13) 0.38825(17) 0.0462(12) Uani 1 1 d . . . . .
C8 C 0.8093(3) 0.56787(14) 0.3710(2) 0.0726(17) Uani 1 1 d . . . . .
H8 H 0.827747 0.544470 0.385375 0.087 Uiso 1 1 calc R U . . .
C9 C 0.7561(3) 0.56596(15) 0.3319(3) 0.093(2) Uani 1 1 d . . . . .
C10 C 0.7344(3) 0.60168(15) 0.3074(2) 0.082(2) Uani 1 1 d . . . . .
H10 H 0.702154 0.600967 0.279400 0.098 Uiso 1 1 calc R U . . .
C11 C 0.7607(2) 0.63748(13) 0.3250(2) 0.0506(13) Uani 1 1 d . . . . .
C12 C 0.8092(2) 0.63922(13) 0.36593(18) 0.0460(12) Uani 1 1 d . . . . .
H12 H 0.824804 0.663814 0.378516 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5293(3) 0.76613(15) 0.3322(2) 0.0587(14) Uani 1 1 d . . . . .
C14 C 0.4655(3) 0.76009(14) 0.3045(2) 0.0568(14) Uani 1 1 d . . . . .
H14 H 0.466950 0.747145 0.272248 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4002(3) 0.77300(15) 0.3240(2) 0.0577(13) Uani 1 1 d . . . . .
C16 C 0.3979(3) 0.79247(16) 0.3718(2) 0.0652(15) Uani 1 1 d . . . . .
H16 H 0.353575 0.801736 0.384344 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4601(3) 0.79853(16) 0.4017(2) 0.0657(15) Uani 1 1 d . . . . .
C18 C 0.5259(3) 0.78491(16) 0.3815(2) 0.0701(16) Uani 1 1 d . . . . .
H18 H 0.568194 0.788281 0.400902 0.084 Uiso 1 1 calc R U . . .
C19 C 0.4699(3) 0.8008(2) 0.500000 0.060(2) Uani 1 2 d S T P . .
H19 H 0.490455 0.775469 0.500000 0.072 Uiso 1 2 calc R U P . .
C20 C 0.4546(3) 0.81957(18) 0.4522(2) 0.0690(16) Uani 1 1 d . . . . .
C21 C 0.4249(4) 0.8561(2) 0.4519(3) 0.103(2) Uani 1 1 d . . . . .
H21 H 0.413671 0.868443 0.420353 0.123 Uiso 1 1 calc R U . . .
C22 C 0.4107(6) 0.8757(3) 0.500000 0.115(4) Uani 1 2 d S T P . .
C31 C 0.7517(6) 0.4540(3) 0.2977(5) 0.055(3) Uani 0.5 1 d D . P A 1
C32 C 0.7778(7) 0.4921(3) 0.3133(5) 0.051(4) Uani 0.5 1 d D . P A 1
H32 H 0.820486 0.494155 0.332456 0.061 Uiso 0.5 1 calc R U P A 1
C33 C 0.7396(8) 0.5259(4) 0.2999(5) 0.069(5) Uani 0.5 1 d D . P A 1
C34 C 0.6832(5) 0.5229(3) 0.2650(4) 0.063(3) Uani 0.5 1 d D . P A 1
H34 H 0.658098 0.545575 0.254238 0.076 Uiso 0.5 1 calc R U P A 1
C35 C 0.6649(6) 0.4864(3) 0.2466(5) 0.074(3) Uani 0.5 1 d D . P A 1
C36 C 0.6970(5) 0.4517(3) 0.2621(4) 0.062(3) Uani 0.5 1 d D . P A 1
H36 H 0.681934 0.427282 0.248762 0.074 Uiso 0.5 1 calc R U P A 1
N2 N 0.6041(6) 0.4844(4) 0.2064(5) 0.129(5) Uani 0.5 1 d D . P A 1
O14 O 0.5826(5) 0.4498(3) 0.1954(4) 0.141(5) Uani 0.5 1 d D . P A 1
O15 O 0.5801(6) 0.5163(3) 0.1895(5) 0.158(5) Uani 0.5 1 d D . P A 1
C51 C 0.7243(7) 0.4528(4) 0.3300(5) 0.077(5) Uani 0.5 1 d D . P A 2
C52 C 0.7560(8) 0.4914(4) 0.3350(6) 0.060(5) Uani 0.5 1 d D . P A 2
H52 H 0.805584 0.493388 0.341206 0.072 Uiso 0.5 1 calc R U P A 2
C53 C 0.7158(7) 0.5258(4) 0.3310(6) 0.074(5) Uani 0.5 1 d D . P A 2
C54 C 0.6441(6) 0.5228(3) 0.3163(5) 0.073(3) Uani 0.5 1 d D . P A 2
H54 H 0.615681 0.545401 0.311685 0.087 Uiso 0.5 1 calc R U P A 2
C55 C 0.6164(6) 0.4856(3) 0.3087(6) 0.096(5) Uani 0.5 1 d D . P A 2
C56 C 0.6539(6) 0.4510(3) 0.3145(5) 0.079(4) Uani 0.5 1 d D . P A 2
H56 H 0.631820 0.426506 0.308025 0.095 Uiso 0.5 1 calc R U P A 2
N3 N 0.5354(7) 0.4828(5) 0.2959(8) 0.114(6) Uani 0.5 1 d D . P A 2
O24 O 0.5086(6) 0.4496(3) 0.2965(6) 0.165(6) Uani 0.5 1 d D . P A 2
O25 O 0.5013(10) 0.5136(5) 0.2969(12) 0.200(11) Uani 0.5 1 d D . P A 2
C41 C 0.9185(3) 0.38557(14) 0.42932(18) 0.0502(12) Uani 1 1 d . . . . .
C42 C 0.8010(3) 0.30902(14) 0.2861(2) 0.0515(13) Uani 1 1 d . . . . .
C43 C 0.8907(3) 0.60650(14) 0.43055(17) 0.0472(12) Uani 1 1 d . . . . .
C44 C 0.7386(2) 0.67658(14) 0.29952(19) 0.0448(12) Uani 1 1 d . . . . .
C45 C 0.6001(3) 0.75495(15) 0.3069(2) 0.0562(14) Uani 1 1 d . . . . .
C46 C 0.3320(3) 0.76773(15) 0.2930(2) 0.0545(13) Uani 1 1 d . . . . .
N1 N 0.3771(8) 0.9160(3) 0.500000 0.181(5) Uani 1 2 d S T P . .
O1 O 0.93474(19) 0.41980(9) 0.44648(13) 0.0631(10) Uani 1 1 d . . . . .
O2 O 0.94258(18) 0.35311(9) 0.44589(12) 0.0573(9) Uani 1 1 d . . . . .
O3 O 0.82838(18) 0.27891(9) 0.30595(13) 0.0618(10) Uani 1 1 d . . . . .
O4 O 0.76365(18) 0.30987(9) 0.24465(14) 0.0648(10) Uani 1 1 d . . . . .
O5 O 0.91628(18) 0.57405(9) 0.44684(13) 0.0613(10) Uani 1 1 d . . . . .
O6 O 0.90866(18) 0.64052(9) 0.44626(12) 0.0575(9) Uani 1 1 d . . . . .
O7 O 0.75955(16) 0.70747(9) 0.32209(12) 0.0541(9) Uani 1 1 d . . . . .
O8 O 0.70095(16) 0.67454(8) 0.25880(13) 0.0542(9) Uani 1 1 d . . . . .
O9 O 0.59670(16) 0.73386(10) 0.26621(14) 0.0580(9) Uani 1 1 d . . . . .
O10 O 0.65739(18) 0.76813(10) 0.32815(14) 0.0654(10) Uani 1 1 d . . . . .
O11 O 0.33720(16) 0.74978(10) 0.24944(15) 0.0628(9) Uani 1 1 d . . . . .
O12 O 0.27459(17) 0.78032(10) 0.31300(13) 0.0638(10) Uani 1 1 d . . . . .
O13 O 0.3627(5) 0.93134(19) 0.5415(2) 0.226(4) Uani 1 1 d . . . . .
O16 O 1.0260(3) 0.28514(14) 0.500000 0.0814(16) Uani 1 2 d S T P . .
O17 O 0.6895(2) 0.29087(13) 0.14202(17) 0.1040(15) Uani 1 1 d . . . . .
O18 O 0.6230(2) 0.69549(12) 0.15735(15) 0.0928(13) Uani 1 1 d . . . . .
Cl1 Cl 1.000000 0.500000 0.500000 0.0535(6) Uani 1 4 d S T P . .
Cu1 Cu 1.01781(4) 0.34986(2) 0.500000 0.0419(2) Uani 1 2 d S T P . .
Cu2 Cu 1.00800(4) 0.42914(2) 0.500000 0.0377(2) Uani 1 2 d S T P . .
Cu3 Cu 0.74662(3) 0.26141(2) 0.20448(2) 0.04454(18) Uani 1 1 d . . . . .
Cu4 Cu 0.67961(3) 0.72397(2) 0.22046(2) 0.04418(18) 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
C1 C2 1.375(6) . ?
C1 C6 1.376(6) . ?
C1 C41 1.506(6) . ?
C2 C3 1.370(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(7) . ?
C3 C42 1.486(6) . ?
C4 C5 1.400(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(7) . ?
C5 C31 1.555(11) . ?
C5 C51 1.618(14) . ?
C6 H6 0.9300 . ?
C7 C12 1.380(6) . ?
C7 C8 1.382(6) . ?
C7 C43 1.497(6) . ?
C8 C9 1.402(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.408(7) . ?
C9 C53 1.538(14) . ?
C9 C33 1.598(13) . ?
C10 C11 1.370(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(6) . ?
C11 C44 1.518(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(6) . ?
C13 C18 1.408(7) . ?
C13 C45 1.504(7) . ?
C14 C15 1.371(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(7) . ?
C15 C46 1.495(7) . ?
C16 C17 1.393(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(7) . ?
C17 C20 1.473(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.401(6) . ?
C19 C20 1.401(6) 6_556 ?
C19 H19 0.9300 . ?
C20 C21 1.340(8) . ?
C21 C22 1.416(8) . ?
C21 H21 0.9300 . ?
C22 N1 1.485(13) . ?
C31 C36 1.359(11) . ?
C31 C32 1.421(12) . ?
C32 C33 1.377(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.373(11) . ?
C34 C35 1.355(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.362(11) . ?
C35 N2 1.521(13) . ?
C36 H36 0.9300 . ?
N2 O15 1.235(12) . ?
N2 O14 1.256(11) . ?
C51 C56 1.358(12) . ?
C51 C52 1.426(12) . ?
C52 C53 1.372(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.378(12) . ?
C54 C55 1.359(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.360(12) . ?
C55 N3 1.531(15) . ?
C56 H56 0.9300 . ?
N3 O25 0.69(2) 2_665 ?
N3 O25 1.210(15) . ?
N3 O24 1.218(15) . ?
N3 N3 1.74(3) 2_665 ?
O24 O25 1.25(2) 2_665 ?
O25 O25 0.92(4) 2_665 ?
C41 O2 1.248(5) . ?
C41 O1 1.263(5) . ?
C42 O3 1.236(5) . ?
C42 O4 1.264(5) . ?
C43 O6 1.253(5) . ?
C43 O5 1.256(5) . ?
C44 O7 1.246(5) . ?
C44 O8 1.252(5) . ?
C45 O9 1.258(6) . ?
C45 O10 1.266(6) . ?
C46 O12 1.249(5) . ?
C46 O11 1.268(6) . ?
N1 O13 1.208(6) . ?
N1 O13 1.208(6) 6_556 ?
O1 Cu2 1.946(3) . ?
O2 Cu1 1.960(3) . ?
O3 Cu4 1.966(3) 3_645 ?
O4 Cu3 1.946(3) . ?
O5 Cu2 1.950(3) 5_766 ?
O6 Cu1 1.955(3) 5_766 ?
O7 Cu3 1.934(3) 3_655 ?
O8 Cu4 1.964(3) . ?
O9 Cu4 1.952(3) . ?
O10 Cu3 1.969(3) 3_655 ?
O11 Cu3 1.961(3) 2_665 ?
O12 Cu4 1.954(3) 4_465 ?
O16 Cu1 2.173(5) . ?
O17 Cu3 2.150(4) . ?
O18 Cu4 2.144(3) . ?
Cl1 Cu2 2.3788(7) 5_766 ?
Cl1 Cu2 2.3789(7) . ?
Cu1 Cu2 2.6625(9) . ?
Cu3 Cu4 2.6634(7) 3_645 ?

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
C2 C1 C6 120.0(4) . . ?
C2 C1 C41 119.8(4) . . ?
C6 C1 C41 120.1(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 C42 119.9(4) . . ?
C4 C3 C42 120.2(5) . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 C31 125.4(6) . . ?
C4 C5 C31 113.8(6) . . ?
C6 C5 C51 110.7(7) . . ?
C4 C5 C51 125.7(6) . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C12 C7 C8 120.2(4) . . ?
C12 C7 C43 119.5(4) . . ?
C8 C7 C43 120.3(4) . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 118.4(5) . . ?
C8 C9 C53 112.9(7) . . ?
C10 C9 C53 126.9(7) . . ?
C8 C9 C33 122.3(6) . . ?
C10 C9 C33 115.7(6) . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 C44 121.3(4) . . ?
C12 C11 C44 117.6(4) . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 118.9(5) . . ?
C14 C13 C45 118.7(5) . . ?
C18 C13 C45 122.2(5) . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 C46 120.6(5) . . ?
C16 C15 C46 119.7(5) . . ?
C15 C16 C17 121.7(5) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 117.9(5) . . ?
C16 C17 C20 119.4(5) . . ?
C18 C17 C20 122.7(5) . . ?
C17 C18 C13 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C20 C19 C20 121.1(7) . 6_556 ?
C20 C19 H19 119.4 . . ?
C20 C19 H19 119.4 6_556 . ?
C21 C20 C19 119.7(6) . . ?
C21 C20 C17 117.4(6) . . ?
C19 C20 C17 122.2(5) . . ?
C20 C21 C22 119.7(7) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C21 120.0(9) . 6_556 ?
C21 C22 N1 120.0(4) . . ?
C21 C22 N1 120.0(4) 6_556 . ?
C36 C31 C32 119.2(9) . . ?
C36 C31 C5 123.1(8) . . ?
C32 C31 C5 117.5(8) . . ?
C33 C32 C31 119.9(11) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 119.2(10) . . ?
C34 C33 C9 122.4(9) . . ?
C32 C33 C9 117.9(9) . . ?
C35 C34 C33 118.7(9) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 124.1(9) . . ?
C34 C35 N2 117.3(9) . . ?
C36 C35 N2 118.6(9) . . ?
C31 C36 C35 118.0(9) . . ?
C31 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
O15 N2 O14 127.3(11) . . ?
O15 N2 C35 117.5(10) . . ?
O14 N2 C35 115.2(10) . . ?
C56 C51 C52 117.3(11) . . ?
C56 C51 C5 126.0(10) . . ?
C52 C51 C5 114.0(10) . . ?
C53 C52 C51 122.2(12) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C52 C53 C54 118.5(11) . . ?
C52 C53 C9 118.2(11) . . ?
C54 C53 C9 122.1(10) . . ?
C55 C54 C53 117.8(10) . . ?
C55 C54 H54 121.1 . . ?
C53 C54 H54 121.1 . . ?
C54 C55 C56 125.0(9) . . ?
C54 C55 N3 117.1(10) . . ?
C56 C55 N3 117.8(10) . . ?
C51 C56 C55 118.7(10) . . ?
C51 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
O25 N3 O25 49(3) 2_665 . ?
O25 N3 O24 76(2) 2_665 . ?
O25 N3 O24 124.7(18) . . ?
O25 N3 C55 160(4) 2_665 . ?
O25 N3 C55 116.6(11) . . ?
O24 N3 C55 116.7(14) . . ?
N3 O25 N3 131(3) 2_665 . ?
O25 O25 N3 34.4(16) 2_665 . ?
O2 C41 O1 126.1(4) . . ?
O2 C41 C1 117.3(4) . . ?
O1 C41 C1 116.6(4) . . ?
O3 C42 O4 125.7(4) . . ?
O3 C42 C3 117.0(4) . . ?
O4 C42 C3 117.3(4) . . ?
O6 C43 O5 125.6(4) . . ?
O6 C43 C7 117.1(4) . . ?
O5 C43 C7 117.3(4) . . ?
O7 C44 O8 126.9(4) . . ?
O7 C44 C11 115.8(4) . . ?
O8 C44 C11 117.2(4) . . ?
O9 C45 O10 126.3(5) . . ?
O9 C45 C13 116.8(5) . . ?
O10 C45 C13 117.0(5) . . ?
O12 C46 O11 125.6(5) . . ?
O12 C46 C15 117.2(5) . . ?
O11 C46 C15 117.1(5) . . ?
O13 N1 O13 122.7(11) . 6_556 ?
O13 N1 C22 118.6(5) . . ?
O13 N1 C22 118.6(5) 6_556 . ?
C41 O1 Cu2 123.6(3) . . ?
C41 O2 Cu1 122.6(3) . . ?
C42 O3 Cu4 126.4(3) . 3_645 ?
C42 O4 Cu3 120.7(3) . . ?
C43 O5 Cu2 123.1(3) . 5_766 ?
C43 O6 Cu1 123.9(3) . 5_766 ?
C44 O7 Cu3 126.6(3) . 3_655 ?
C44 O8 Cu4 118.6(3) . . ?
C45 O9 Cu4 123.4(3) . . ?
C45 O10 Cu3 121.9(3) . 3_655 ?
C46 O11 Cu3 123.0(3) . 2_665 ?
C46 O12 Cu4 123.8(4) . 4_465 ?
Cu2 Cl1 Cu2 180.0 5_766 . ?
O6 Cu1 O6 89.1(2) 5_766 2_765 ?
O6 Cu1 O2 89.27(14) 5_766 6_556 ?
O6 Cu1 O2 167.31(13) 2_765 6_556 ?
O6 Cu1 O2 167.31(13) 5_766 . ?
O6 Cu1 O2 89.26(14) 2_765 . ?
O2 Cu1 O2 89.6(2) 6_556 . ?
O6 Cu1 O16 96.70(14) 5_766 . ?
O6 Cu1 O16 96.70(14) 2_765 . ?
O2 Cu1 O16 95.99(14) 6_556 . ?
O2 Cu1 O16 95.99(14) . . ?
O6 Cu1 Cu2 83.25(9) 5_766 . ?
O6 Cu1 Cu2 83.25(9) 2_765 . ?
O2 Cu1 Cu2 84.05(9) 6_556 . ?
O2 Cu1 Cu2 84.05(9) . . ?
O16 Cu1 Cu2 179.94(15) . . ?
O1 Cu2 O1 89.2(2) . 6_556 ?
O1 Cu2 O5 167.56(13) . 5_766 ?
O1 Cu2 O5 89.98(15) 6_556 5_766 ?
O1 Cu2 O5 89.98(15) . 2_765 ?
O1 Cu2 O5 167.56(13) 6_556 2_765 ?
O5 Cu2 O5 88.2(2) 5_766 2_765 ?
O1 Cu2 Cl1 96.74(9) . . ?
O1 Cu2 Cl1 96.74(9) 6_556 . ?
O5 Cu2 Cl1 95.68(9) 5_766 . ?
O5 Cu2 Cl1 95.68(9) 2_765 . ?
O1 Cu2 Cu1 83.50(9) . . ?
O1 Cu2 Cu1 83.50(9) 6_556 . ?
O5 Cu2 Cu1 84.07(9) 5_766 . ?
O5 Cu2 Cu1 84.07(9) 2_765 . ?
Cl1 Cu2 Cu1 179.66(4) . . ?
O7 Cu3 O4 166.96(14) 3_645 . ?
O7 Cu3 O11 88.86(14) 3_645 2_665 ?
O4 Cu3 O11 88.76(15) . 2_665 ?
O7 Cu3 O10 90.65(14) 3_645 3_645 ?
O4 Cu3 O10 88.99(14) . 3_645 ?
O11 Cu3 O10 167.89(15) 2_665 3_645 ?
O7 Cu3 O17 98.06(15) 3_645 . ?
O4 Cu3 O17 94.97(15) . . ?
O11 Cu3 O17 97.81(17) 2_665 . ?
O10 Cu3 O17 94.24(16) 3_645 . ?
O7 Cu3 Cu4 80.91(9) 3_645 3_645 ?
O4 Cu3 Cu4 86.08(10) . 3_645 ?
O11 Cu3 Cu4 83.77(11) 2_665 3_645 ?
O10 Cu3 Cu4 84.21(11) 3_645 3_645 ?
O17 Cu3 Cu4 178.12(13) . 3_645 ?
O9 Cu4 O12 167.42(14) . 4_565 ?
O9 Cu4 O8 90.12(13) . . ?
O12 Cu4 O8 88.63(14) 4_565 . ?
O9 Cu4 O3 89.28(14) . 3_655 ?
O12 Cu4 O3 89.21(15) 4_565 3_655 ?
O8 Cu4 O3 167.35(13) . 3_655 ?
O9 Cu4 O18 98.27(15) . . ?
O12 Cu4 O18 94.32(15) 4_565 . ?
O8 Cu4 O18 95.54(14) . . ?
O3 Cu4 O18 97.05(14) 3_655 . ?
O9 Cu4 Cu3 83.66(10) . 3_655 ?
O12 Cu4 Cu3 83.77(10) 4_565 3_655 ?
O8 Cu4 Cu3 86.36(9) . 3_655 ?
O3 Cu4 Cu3 81.02(9) 3_655 3_655 ?
O18 Cu4 Cu3 177.28(12) . 3_655 ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.065






####################################################################### 
# 
# 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_BUT-302
_database_code_depnum_ccdc_archive 'CCDC 1911708'
loop_
_audit_author_name
_audit_author_address
'Lin-Hua Xie'
;Beijing University of Technology
China
;
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H20 Cu2 N2 O20'
_chemical_formula_weight         1023.70

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      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   22.4612(9)
_cell_length_b                   22.4612(9)
_cell_length_c                   11.1324(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4863.9(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2790
_cell_measurement_theta_min      3.7980
_cell_measurement_theta_max      23.2750

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_reflns_number            12033
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.628
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5501
_reflns_number_gt                3718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0992P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1074 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5501
_refine_ls_number_parameters     309
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      0.999
_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
C1 C 0.2895(9) 0.8113(10) 0.5436(18) 0.059(4) Uani 1 1 d . U . . .
C2 C 0.2208(10) 0.7776(11) 0.507(2) 0.059(3) Uani 1 1 d . U . . .
H2 H 0.196574 0.801251 0.507942 0.070 Uiso 1 1 calc R U . . .
C3 C 0.1875(10) 0.7092(10) 0.468(2) 0.072(5) Uani 1 1 d . U . . .
C4 C 0.2178(13) 0.6735(11) 0.4805(19) 0.090(6) Uani 1 1 d . U . . .
H4 H 0.194305 0.627751 0.456359 0.108 Uiso 1 1 calc R U . . .
C5 C 0.2829(13) 0.6994(13) 0.528(3) 0.114(8) Uani 1 1 d . U . . .
C6 C 0.3229(12) 0.7718(12) 0.559(3) 0.097(6) Uani 1 1 d . U . . .
H6 H 0.367761 0.791350 0.587250 0.116 Uiso 1 1 calc R U . . .
C11 C 0.2257(12) 0.3612(11) 0.7348(16) 0.069(5) Uani 1 1 d . U . . .
C12 C 0.1641(13) 0.3254(6) 0.667(2) 0.064(3) Uani 1 1 d . U . . .
H12 H 0.138276 0.277821 0.673943 0.077 Uiso 1 1 calc R U . . .
C13 C 0.1413(12) 0.3569(12) 0.592(2) 0.087(6) Uani 1 1 d . U . . .
C14 C 0.1873(10) 0.4259(9) 0.5563(18) 0.089(5) Uani 1 1 d . U . . .
H14 H 0.175014 0.446324 0.495971 0.107 Uiso 1 1 calc R U . . .
C15 C 0.2520(10) 0.4629(10) 0.6135(17) 0.087(4) Uani 1 1 d . U . . .
C16 C 0.2728(9) 0.4300(10) 0.6943(15) 0.076(4) Uani 1 1 d . U . . .
H16 H 0.317759 0.452668 0.722778 0.091 Uiso 1 1 calc R U . . .
C21 C 0.3137(11) 0.6526(11) 0.5555(18) 0.098(5) Uani 1 1 d . U . . .
C22 C 0.3815(12) 0.6755(12) 0.544(2) 0.111(6) Uani 1 1 d . U . . .
H22 H 0.411061 0.721095 0.522872 0.134 Uiso 1 1 calc R U . . .
C23 C 0.4067(13) 0.6338(12) 0.563(3) 0.135(8) Uani 1 1 d . U . . .
C24 C 0.3676(11) 0.5686(12) 0.568(2) 0.111(6) Uani 1 1 d . U . . .
H24 H 0.385861 0.539878 0.557162 0.133 Uiso 1 1 calc R U . . .
C25 C 0.2989(10) 0.5410(11) 0.591(2) 0.091(5) Uani 1 1 d . U . . .
C26 C 0.2727(11) 0.5836(10) 0.5715(18) 0.091(5) Uani 1 1 d . U . . .
H26 H 0.225286 0.564745 0.569306 0.109 Uiso 1 1 calc R U . . .
C41 C 0.3226(10) 0.8839(9) 0.5873(18) 0.055(4) Uani 1 1 d . U . . .
C42 C 0.1135(10) 0.6781(9) 0.4169(18) 0.055(4) Uani 1 1 d . U . . .
C43 C 0.2447(12) 0.3242(11) 0.8157(18) 0.071(5) Uani 1 1 d . U . . .
C44 C 0.0757(13) 0.3200(13) 0.514(2) 0.080(6) Uani 1 1 d . U . . .
N1 N 0.4792(15) 0.6599(16) 0.555(4) 0.213(12) Uani 1 1 d . U . . .
O1 O 0.2884(7) 0.9130(6) 0.5844(11) 0.060(3) Uani 1 1 d . U . . .
O2 O 0.3816(8) 0.9126(9) 0.6273(16) 0.092(5) Uani 1 1 d . U . . .
O3 O 0.0886(7) 0.7150(7) 0.4152(12) 0.069(4) Uani 1 1 d . U . . .
O4 O 0.0861(8) 0.6178(7) 0.3829(14) 0.082(4) Uani 1 1 d . U . . .
O5 O 0.3035(7) 0.3543(7) 0.8521(11) 0.061(3) Uani 1 1 d . U . . .
O6 O 0.2020(10) 0.2592(9) 0.8436(18) 0.107(6) Uani 1 1 d . U . . .
O7 O 0.0585(9) 0.2620(10) 0.4841(18) 0.110(6) Uani 1 1 d . U . . .
O8 O 0.0495(7) 0.3565(9) 0.4828(11) 0.074(4) Uani 1 1 d . U . . .
O9 O 0.5042(15) 0.6209(15) 0.523(3) 0.244(13) Uani 1 1 d . U . . .
O10 O 0.5185(12) 0.7246(12) 0.531(5) 0.31(2) Uani 1 1 d . U . . .
Cu01 Cu 0.33000(13) 1.000000 0.666667 0.0470(11) Uani 1 2 d S TU P . .
Cu02 Cu 0.33047(13) 0.33047(13) 1.000000 0.0461(11) Uani 1 2 d S TU P . .


_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
C1 C2 1.40(2) . ?
C1 C6 1.43(3) . ?
C1 C41 1.49(3) . ?
C2 C3 1.40(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.29(3) . ?
C3 C42 1.55(3) . ?
C4 C5 1.38(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.45(3) . ?
C5 C21 1.55(3) . ?
C6 H6 0.9300 . ?
C11 C12 1.42(3) . ?
C11 C43 1.43(3) . ?
C11 C16 1.44(3) . ?
C12 C13 1.35(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.42(3) . ?
C13 C44 1.55(3) . ?
C14 C15 1.41(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.38(2) . ?
C15 C25 1.55(3) . ?
C16 H16 0.9300 . ?
C21 C22 1.35(3) . ?
C21 C26 1.36(3) . ?
C22 C23 1.33(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.28(3) . ?
C23 N1 1.43(3) . ?
C24 C25 1.37(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.37(3) . ?
C26 H26 0.9300 . ?
C41 O2 1.23(2) . ?
C41 O1 1.23(2) . ?
C42 O3 1.21(2) . ?
C42 O4 1.233(19) . ?
C43 O5 1.21(2) . ?
C43 O6 1.32(2) . ?
C44 O7 1.21(3) . ?
C44 O8 1.28(3) . ?
N1 O10 1.30(3) . ?
N1 O9 1.30(4) . ?
O1 Cu01 1.925(12) . ?
O3 Cu02 1.949(13) 3_564 ?
O5 Cu02 1.921(12) . ?
O8 Cu01 1.922(12) 2_664 ?

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
C2 C1 C6 118.6(17) . . ?
C2 C1 C41 119.8(16) . . ?
C6 C1 C41 120.6(18) . . ?
C1 C2 C3 121.5(12) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.4(18) . . ?
C4 C3 C42 122.5(18) . . ?
C2 C3 C42 118.0(19) . . ?
C3 C4 C5 124(2) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 119.6(17) . . ?
C4 C5 C21 122(2) . . ?
C6 C5 C21 118(2) . . ?
C1 C6 C5 116.3(19) . . ?
C1 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
C12 C11 C43 119.8(19) . . ?
C12 C11 C16 115.2(15) . . ?
C43 C11 C16 123.2(19) . . ?
C13 C12 C11 123.3(12) . . ?
C13 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C12 C13 C14 119.1(19) . . ?
C12 C13 C44 125(2) . . ?
C14 C13 C44 113.8(19) . . ?
C15 C14 C13 119.1(17) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.0(17) . . ?
C16 C15 C25 119.3(17) . . ?
C14 C15 C25 120.6(17) . . ?
C15 C16 C11 120.8(16) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C21 C26 116(2) . . ?
C22 C21 C5 122(2) . . ?
C26 C21 C5 121.4(19) . . ?
C23 C22 C21 121(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 122(3) . . ?
C24 C23 N1 118(3) . . ?
C22 C23 N1 120(2) . . ?
C23 C24 C25 120(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 116(2) . . ?
C24 C25 C15 121.2(19) . . ?
C26 C25 C15 122.0(17) . . ?
C21 C26 C25 122(2) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
O2 C41 O1 121.6(18) . . ?
O2 C41 C1 120.5(18) . . ?
O1 C41 C1 117.9(17) . . ?
O3 C42 O4 126.8(19) . . ?
O3 C42 C3 117.1(17) . . ?
O4 C42 C3 116.1(18) . . ?
O5 C43 O6 121.5(19) . . ?
O5 C43 C11 116(2) . . ?
O6 C43 C11 122(2) . . ?
O7 C44 O8 128(2) . . ?
O7 C44 C13 116(2) . . ?
O8 C44 C13 116(2) . . ?
O10 N1 O9 115(3) . . ?
O10 N1 C23 118(3) . . ?
O9 N1 C23 122(3) . . ?
C41 O1 Cu01 114.2(13) . . ?
C42 O3 Cu02 110.4(12) . 3_564 ?
C43 O5 Cu02 122.6(14) . . ?
C44 O8 Cu01 114.9(15) . 2_664 ?
O8 Cu01 O8 177.6(10) 4_566 3_565 ?
O8 Cu01 O1 91.6(6) 4_566 . ?
O8 Cu01 O1 88.3(6) 3_565 . ?
O8 Cu01 O1 88.3(6) 4_566 5_676 ?
O8 Cu01 O1 91.6(6) 3_565 5_676 ?
O1 Cu01 O1 177.5(8) . 5_676 ?
O5 Cu02 O5 177.9(9) 4_557 . ?
O5 Cu02 O3 86.9(5) 4_557 5_666 ?
O5 Cu02 O3 93.1(5) . 5_666 ?
O5 Cu02 O3 93.1(5) 4_557 2_665 ?
O5 Cu02 O3 86.9(5) . 2_665 ?
O3 Cu02 O3 178.5(9) 5_666 2_665 ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.078






# start Validation Reply Form
_vrf_PLAT910_BUT-301             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 42 Note
RESPONSE: some diffraction spots were blocked by
the Beamstop.
;
_vrf_PLAT341_BUT-302             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.03417 Ang.
RESPONSE: due to the presence of many disordered guest solvent 
molecules and counter-cations in the channels of the compound, 
many atoms on the framework show large atomic displacement 
parameters. Several trials to improve the diffraction data did not 
succeed.
;
_vrf_PLAT910_BUT-302             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 12 Note
RESPONSE: some diffraction spots were blocked by
the Beamstop.
;
# end Validation Reply Form
