# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_li(hba)2(dmf)
_database_code_depnum_ccdc_archive 'CCDC 2128440'
loop_
_audit_author_name
_audit_author_address
'Christopher J. Commons'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
''
''
''
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H22 Li4 N2 O8'
_chemical_formula_sum            'C20 H22 Li4 N2 O8'
_chemical_formula_weight         446.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2051(3)
_cell_length_b                   15.5772(2)
_cell_length_c                   12.8295(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.732(3)
_cell_angle_gamma                90
_cell_volume                     2178.46(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6399
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      76.64
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.878
_diffrn_reflns_theta_min         4.154
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3694
_reflns_number_total             4548
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+0.5138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O6, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O6 \\sim C18: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.001 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C18(H18)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.00495(9) 0.07221(6) -0.12906(9) 0.0195(2) Uani 1 1 d . . . . .
O2 O 0.90317(9) 0.08550(6) -0.02345(8) 0.0190(2) Uani 1 1 d . . . . .
O3 O 0.97735(10) 0.06978(6) 0.25784(9) 0.0216(2) Uani 1 1 d . . . . .
O4 O 0.96552(10) 0.07327(6) 0.42527(9) 0.0214(2) Uani 1 1 d . . . . .
O5 O 0.65466(10) 0.40469(7) 0.18738(9) 0.0252(2) Uani 1 1 d . . . . .
O6 O 1.24999(10) 0.01573(7) -0.06749(10) 0.0253(2) Uani 1 1 d . U . . .
O7 O 1.17914(10) 0.09247(7) 0.14980(9) 0.0230(2) Uani 1 1 d . . . . .
O8 O 1.24633(12) -0.00697(9) 0.51856(12) 0.0399(3) Uani 1 1 d . . . . .
N1 N 1.39940(13) -0.08424(9) -0.02648(15) 0.0359(3) Uani 1 1 d . . . . .
N2 N 1.37052(13) -0.07427(9) 0.45666(14) 0.0322(3) Uani 1 1 d . . . . .
C1 C 0.92863(12) 0.11186(8) -0.10355(12) 0.0166(3) Uani 1 1 d . . . . .
C2 C 0.86692(12) 0.19020(8) -0.16881(12) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.87525(13) 0.21756(9) -0.26928(12) 0.0205(3) Uani 1 1 d . . . . .
H3 H 0.924737 0.186343 -0.295839 0.025 Uiso 1 1 calc R U . . .
C4 C 0.79326(13) 0.23828(9) -0.13213(12) 0.0191(3) Uani 1 1 d . . . . .
H4 H 0.786159 0.220677 -0.064527 0.023 Uiso 1 1 calc R U . . .
C5 C 0.73093(13) 0.31043(9) -0.19171(12) 0.0208(3) Uani 1 1 d . . . . .
H5 H 0.682237 0.341609 -0.164192 0.025 Uiso 1 1 calc R U . . .
C6 C 0.94378(12) 0.10553(9) 0.32806(12) 0.0182(3) Uani 1 1 d . . . . .
C7 C 0.87223(13) 0.18622(9) 0.29241(12) 0.0198(3) Uani 1 1 d . . . . .
C8 C 0.85903(14) 0.23253(9) 0.19345(13) 0.0230(3) Uani 1 1 d . . . . .
H8 H 0.899484 0.213137 0.149550 0.028 Uiso 1 1 calc R U . . .
C9 C 0.78790(15) 0.30600(10) 0.15910(13) 0.0246(3) Uani 1 1 d . . . . .
H9 H 0.781997 0.337017 0.093017 0.030 Uiso 1 1 calc R U . . .
C10 C 0.72360(14) 0.33596(9) 0.22054(12) 0.0219(3) Uani 1 1 d . . . . .
C11 C 0.73713(15) 0.28781(10) 0.31947(13) 0.0246(3) Uani 1 1 d . . . . .
H11 H 0.694839 0.305619 0.362391 0.030 Uiso 1 1 calc R U . . .
C12 C 0.81045(14) 0.21561(9) 0.35471(12) 0.0230(3) Uani 1 1 d . . . . .
H12 H 0.819117 0.185404 0.422321 0.028 Uiso 1 1 calc R U . . .
C13 C 1.23835(13) 0.16116(9) 0.20664(12) 0.0194(3) Uani 1 1 d . . . . .
C14 C 1.31212(14) 0.21043(9) 0.16983(12) 0.0218(3) Uani 1 1 d . . . . .
H14 H 1.318515 0.193667 0.101575 0.026 Uiso 1 1 calc R U . . .
C15 C 1.27900(15) -0.02261(10) 0.44300(15) 0.0295(3) Uani 1 1 d . . . . .
H15 H 1.235344 0.004382 0.369237 0.035 Uiso 1 1 calc R U . . .
C16 C 1.4349(2) -0.12325(17) 0.5621(2) 0.0611(7) Uani 1 1 d . . . . .
H16A H 1.408270 -0.104996 0.620240 0.092 Uiso 1 1 calc R U . . .
H16B H 1.523380 -0.113649 0.592794 0.092 Uiso 1 1 calc R U . . .
H16C H 1.416982 -0.184416 0.545189 0.092 Uiso 1 1 calc R U . . .
C17 C 1.4039(2) -0.08858(17) 0.3625(2) 0.0552(6) Uani 1 1 d . . . . .
H17A H 1.389571 -0.148883 0.338367 0.083 Uiso 1 1 calc R U . . .
H17B H 1.490761 -0.074744 0.389711 0.083 Uiso 1 1 calc R U . . .
H17C H 1.353700 -0.051749 0.296151 0.083 Uiso 1 1 calc R U . . .
C18 C 1.31270(15) -0.03268(11) -0.09582(15) 0.0287(3) Uani 1 1 d . U . . .
H18 H 1.296168 -0.032275 -0.175596 0.034 Uiso 1 1 calc R U . . .
C19 C 1.4305(2) -0.08892(18) 0.0981(2) 0.0593(7) Uani 1 1 d . . . . .
H19A H 1.396515 -0.038889 0.119714 0.089 Uiso 1 1 calc R U . . .
H19B H 1.519932 -0.089494 0.144444 0.089 Uiso 1 1 calc R U . . .
H19C H 1.395951 -0.141495 0.113222 0.089 Uiso 1 1 calc R U . . .
C20 C 1.46487(19) -0.14124(16) -0.0671(3) 0.0650(8) Uani 1 1 d . . . . .
H20A H 1.432508 -0.135515 -0.151872 0.097 Uiso 1 1 calc R U . . .
H20B H 1.454405 -0.200573 -0.047771 0.097 Uiso 1 1 calc R U . . .
H20C H 1.552243 -0.126439 -0.029300 0.097 Uiso 1 1 calc R U . . .
Li1 Li 1.0888(2) 0.04751(16) -0.2212(2) 0.0247(5) Uani 1 1 d . . . . .
Li2 Li 1.1574(2) 0.03114(16) 0.0177(2) 0.0216(5) Uani 1 1 d . . . . .
Li3 Li 1.0237(2) 0.06253(15) 0.1387(2) 0.0212(5) Uani 1 1 d . . . . .
Li4 Li 1.1141(2) 0.02893(17) 0.5502(2) 0.0245(5) 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 C1 1.2769(17) . ?
O1 Li1 1.919(3) . ?
O1 Li2 2.065(3) . ?
O1 Li3 2.122(3) 3_755 ?
O2 C1 1.2682(17) . ?
O2 Li2 1.976(3) 3_755 ?
O2 Li3 1.966(3) . ?
O3 C6 1.2734(17) . ?
O3 Li1 1.967(3) 3_755 ?
O3 Li3 1.857(3) . ?
O4 C6 1.2573(18) . ?
O4 Li4 1.963(3) 3_756 ?
O4 Li4 1.928(3) . ?
O5 C10 1.3088(17) . ?
O5 Li1 1.850(3) 4_566 ?
O5 Li4 1.905(3) 4_565 ?
O6 C18 1.240(2) . ?
O6 Li1 2.125(3) . ?
O6 Li2 1.907(3) . ?
O7 C13 1.3133(17) . ?
O7 Li3 1.895(3) . ?
O8 C15 1.227(2) . ?
O8 Li4 1.916(3) . ?
N1 C18 1.307(2) . ?
N1 C19 1.469(3) . ?
N1 C20 1.440(3) . ?
N2 C15 1.323(2) . ?
N2 C16 1.440(3) . ?
N2 C17 1.454(3) . ?
C1 C2 1.4799(18) . ?
C2 C3 1.4041(19) . ?
C2 C4 1.4041(19) . ?
C3 H3 0.9500 . ?
C3 C14 1.3859(19) 4_565 ?
C4 H4 0.9500 . ?
C4 C5 1.3795(19) . ?
C5 H5 0.9500 . ?
C5 C13 1.418(2) 4_565 ?
C6 C7 1.4806(19) . ?
C7 C8 1.405(2) . ?
C7 C12 1.400(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(2) . ?
C10 C11 1.418(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Li1 Li3 2.694(4) 3_755 ?
Li1 Li4 3.097(4) 1_554 ?
Li2 Li3 2.655(4) 3_755 ?

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
C1 O1 Li1 155.19(12) . . ?
C1 O1 Li2 112.23(11) . . ?
C1 O1 Li3 111.90(11) . 3_755 ?
Li1 O1 Li2 89.30(11) . . ?
Li1 O1 Li3 83.44(11) . 3_755 ?
Li2 O1 Li3 78.69(10) . 3_755 ?
C1 O2 Li2 124.09(11) . 3_755 ?
C1 O2 Li3 125.21(12) . . ?
Li3 O2 Li2 84.70(11) . 3_755 ?
C6 O3 Li1 110.29(11) . 3_755 ?
C6 O3 Li3 157.39(12) . . ?
Li3 O3 Li1 89.51(11) . 3_755 ?
C6 O4 Li4 125.77(12) . 3_756 ?
C6 O4 Li4 131.87(13) . . ?
Li4 O4 Li4 85.67(12) . 3_756 ?
C10 O5 Li1 121.48(12) . 4_566 ?
C10 O5 Li4 127.32(12) . 4_565 ?
Li1 O5 Li4 111.15(12) 4_566 4_565 ?
C18 O6 Li1 107.78(12) . . ?
C18 O6 Li2 147.93(13) . . ?
Li2 O6 Li1 87.88(11) . . ?
C13 O7 Li3 121.63(12) . . ?
C15 O8 Li4 146.01(15) . . ?
C18 N1 C19 120.33(17) . . ?
C18 N1 C20 122.93(19) . . ?
C20 N1 C19 116.68(19) . . ?
C15 N2 C16 121.21(17) . . ?
C15 N2 C17 121.20(18) . . ?
C16 N2 C17 117.43(19) . . ?
O1 C1 C2 119.87(12) . . ?
O2 C1 O1 121.60(12) . . ?
O2 C1 C2 118.53(12) . . ?
C3 C2 C1 122.76(12) . . ?
C4 C2 C1 119.34(12) . . ?
C4 C2 C3 117.87(12) . . ?
C2 C3 H3 119.6 . . ?
C14 C3 C2 120.78(13) 4_565 . ?
C14 C3 H3 119.6 4_565 . ?
C2 C4 H4 119.1 . . ?
C5 C4 C2 121.70(13) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C13 121.09(13) . 4_565 ?
C13 C5 H5 119.5 4_565 . ?
O3 C6 C7 119.04(12) . . ?
O4 C6 O3 122.37(13) . . ?
O4 C6 C7 118.54(12) . . ?
C8 C7 C6 121.80(13) . . ?
C12 C7 C6 119.71(13) . . ?
C12 C7 C8 118.41(13) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.87(14) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.34(14) . . ?
C10 C9 H9 119.3 . . ?
O5 C10 C9 121.60(13) . . ?
O5 C10 C11 121.50(13) . . ?
C9 C10 C11 116.90(13) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.42(14) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 121.05(13) . . ?
C11 C12 H12 119.5 . . ?
O7 C13 C5 121.20(13) . 4_666 ?
O7 C13 C14 122.00(13) . . ?
C14 C13 C5 116.80(13) . 4_666 ?
C3 C14 C13 121.76(13) 4_666 . ?
C3 C14 H14 119.1 4_666 . ?
C13 C14 H14 119.1 . . ?
O8 C15 N2 124.83(17) . . ?
O8 C15 H15 117.6 . . ?
N2 C15 H15 117.6 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 N1 126.27(16) . . ?
O6 C18 H18 116.9 . . ?
N1 C18 H18 116.9 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 Li1 O3 93.31(11) . 3_755 ?
O1 Li1 O6 90.14(11) . . ?
O1 Li1 C6 119.61(12) . 3_755 ?
O1 Li1 C10 125.53(12) . 4_665 ?
O1 Li1 Li3 51.51(8) . 3_755 ?
O1 Li1 Li4 155.50(14) . 1_554 ?
O3 Li1 O6 96.58(12) 3_755 . ?
O3 Li1 C6 26.37(6) 3_755 3_755 ?
O3 Li1 C10 140.77(13) 3_755 4_665 ?
O3 Li1 Li3 43.59(8) 3_755 3_755 ?
O3 Li1 Li4 83.81(10) 3_755 1_554 ?
O5 Li1 O1 144.48(16) 4_665 . ?
O5 Li1 O3 118.11(14) 4_665 3_755 ?
O5 Li1 O6 101.39(13) 4_665 . ?
O5 Li1 C6 92.33(11) 4_665 3_755 ?
O5 Li1 C10 23.78(6) 4_665 4_665 ?
O5 Li1 Li3 161.63(15) 4_665 3_755 ?
O5 Li1 Li4 35.00(8) 4_665 1_554 ?
O6 Li1 C6 97.45(10) . 3_755 ?
O6 Li1 C10 89.37(10) . 4_665 ?
O6 Li1 Li3 84.81(10) . 3_755 ?
O6 Li1 Li4 114.36(11) . 1_554 ?
C6 Li1 C10 114.43(10) 3_755 4_665 ?
C6 Li1 Li3 69.61(8) 3_755 3_755 ?
C6 Li1 Li4 59.30(8) 3_755 1_554 ?
C10 Li1 Li4 58.77(7) 4_665 1_554 ?
Li3 Li1 C10 173.38(13) 3_755 4_665 ?
Li3 Li1 Li4 126.76(12) 3_755 1_554 ?
O1 Li2 Li3 51.60(8) . 3_755 ?
O2 Li2 O1 96.89(11) 3_755 . ?
O2 Li2 Li3 47.50(8) 3_755 3_755 ?
O6 Li2 O1 92.28(11) . . ?
O6 Li2 O2 103.53(12) . 3_755 ?
O6 Li2 Li3 90.26(11) . 3_755 ?
O2 Li3 O1 95.35(11) . 3_755 ?
O3 Li3 O1 90.26(11) . 3_755 ?
O3 Li3 O2 119.98(14) . . ?
O3 Li3 O7 126.02(14) . . ?
O7 Li3 O1 112.39(13) . 3_755 ?
O7 Li3 O2 106.40(12) . . ?
O4 Li4 O4 94.33(12) . 3_756 ?
O5 Li4 O4 103.50(13) 4_666 3_756 ?
O5 Li4 O4 109.26(14) 4_666 . ?
O5 Li4 O8 117.41(15) 4_666 . ?
O8 Li4 O4 108.80(14) . 3_756 ?
O8 Li4 O4 119.70(14) . . ?

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
O1 C1 C2 C3 8.9(2) . . . . ?
O1 C1 C2 C4 -173.33(12) . . . . ?
O2 C1 C2 C3 -170.65(13) . . . . ?
O2 C1 C2 C4 7.12(19) . . . . ?
O3 C6 C7 C8 -11.6(2) . . . . ?
O3 C6 C7 C12 165.11(13) . . . . ?
O4 C6 C7 C8 170.82(13) . . . . ?
O4 C6 C7 C12 -12.5(2) . . . . ?
O5 C10 C11 C12 -179.61(14) . . . . ?
O7 C13 C14 C3 -179.44(14) . . . 4_666 ?
C1 C2 C3 C14 177.53(13) . . . 4_565 ?
C1 C2 C4 C5 -178.15(13) . . . . ?
C2 C4 C5 C13 0.3(2) . . . 4_565 ?
C3 C2 C4 C5 -0.3(2) . . . . ?
C4 C2 C3 C14 -0.3(2) . . . 4_565 ?
C5 C13 C14 C3 0.7(2) 4_666 . . 4_666 ?
C6 O3 Li3 O1 -165.5(3) . . . 3_755 ?
C6 O3 Li3 O2 -69.2(4) . . . . ?
C6 O3 Li3 O7 76.2(4) . . . . ?
C6 C7 C8 C9 177.49(14) . . . . ?
C6 C7 C12 C11 -176.12(14) . . . . ?
C7 C8 C9 C10 -1.6(2) . . . . ?
C8 C7 C12 C11 0.7(2) . . . . ?
C8 C9 C10 O5 -178.94(14) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C10 C11 C12 C7 -1.4(2) . . . . ?
C12 C7 C8 C9 0.8(2) . . . . ?
C13 O7 Li3 O1 -148.79(12) . . . 3_755 ?
C13 O7 Li3 O2 108.12(14) . . . . ?
C13 O7 Li3 O3 -41.0(2) . . . . ?
C16 N2 C15 O8 5.2(3) . . . . ?
C17 N2 C15 O8 -179.41(17) . . . . ?
C19 N1 C18 O6 0.1(3) . . . . ?
C20 N1 C18 O6 177.36(19) . . . . ?
Li1 O1 C1 O2 169.8(2) . . . . ?
Li1 O1 C1 C2 -9.8(3) . . . . ?
Li1 O3 C6 O4 56.32(18) 3_755 . . . ?
Li1 O3 C6 C7 -121.17(14) 3_755 . . . ?
Li1 O3 Li3 O1 -13.68(11) 3_755 . . 3_755 ?
Li1 O3 Li3 O2 82.65(15) 3_755 . . . ?
Li1 O3 Li3 O7 -132.00(17) 3_755 . . . ?
Li1 O5 C10 C9 -171.15(15) 4_566 . . . ?
Li1 O5 C10 C11 9.1(2) 4_566 . . . ?
Li1 O6 C18 N1 -160.16(16) . . . . ?
Li2 O1 C1 O2 -41.74(17) . . . . ?
Li2 O1 C1 C2 138.73(12) . . . . ?
Li2 O2 C1 O1 -55.43(19) 3_755 . . . ?
Li2 O2 C1 C2 124.11(14) 3_755 . . . ?
Li2 O6 C18 N1 -44.1(3) . . . . ?
Li3 O1 C1 O2 44.60(17) 3_755 . . . ?
Li3 O1 C1 C2 -134.93(13) 3_755 . . . ?
Li3 O2 C1 O1 54.51(19) . . . . ?
Li3 O2 C1 C2 -125.95(14) . . . . ?
Li3 O3 C6 O4 -153.9(3) . . . . ?
Li3 O3 C6 C7 28.6(4) . . . . ?
Li3 O7 C13 C5 34.4(2) . . . 4_666 ?
Li3 O7 C13 C14 -145.52(14) . . . . ?
Li4 O4 C6 O3 49.6(2) . . . . ?
Li4 O4 C6 O3 -71.80(19) 3_756 . . . ?
Li4 O4 C6 C7 -132.90(15) . . . . ?
Li4 O4 C6 C7 105.71(16) 3_756 . . . ?
Li4 O5 C10 C9 5.9(2) 4_565 . . . ?
Li4 O5 C10 C11 -173.95(15) 4_565 . . . ?
Li4 O8 C15 N2 -155.5(2) . . . . ?

_olex2_submission_original_sample_id kwd156j
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
####################################################################### 
# 
# 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_rs1_mg(hba)diox_sm_abscor
_database_code_depnum_ccdc_archive 'CCDC 2128441'
loop_
_audit_author_name
_audit_author_address
'Chris Commons'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
''
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 Mg O8, C4 H8 O2'
_chemical_formula_sum            'C18 H22 Mg O10'
_chemical_formula_weight         422.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mg C18 H22 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   10.9854(4)
_cell_length_b                   15.4568(5)
_cell_length_c                   12.8852(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.395(4)
_cell_angle_gamma                90
_cell_volume                     2022.88(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      73.4010
_cell_measurement_theta_min      5.7100
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -3 6 0.0363
-3 2 -5 0.0474
0 6 6 0.0464
-2 8 -3 0.0474
1 4 -8 0.0437
6 3 -6 0.0258
-2 9 -1 0.0530
2 -9 1 0.0367

_exptl_crystal_preparation       
'Reaction between 4-hydroxybenzoic acid and magnesium acetate in dioxane at room temperature'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,4-dioxane'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.9971 -3.0045 5.9966 0.9204 -0.1942 -0.3085
-2.9978 2.0010 -4.9961 0.2246 -0.0870 0.9106
-0.0081 5.9967 5.9944 0.1607 0.8087 -0.5290
-2.0045 7.9998 -2.9987 0.1469 0.5863 0.7756
0.9998 4.0035 -7.9946 -0.3603 0.0826 0.9969
5.9971 3.0045 -5.9966 -0.9204 0.1942 0.3085
-2.0063 8.9988 -1.0004 0.2024 0.7612 0.5680
2.0063 -8.9988 1.0004 -0.2024 -0.7612 -0.5680

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3882
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.383
_diffrn_reflns_theta_min         5.350
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  57.00   1.00    1.95    --   40.81 -57.00 -90.00   42
  2  ω     34.00  87.00   1.00   10.00    --  107.94 -30.00 -90.00   53
  3  ω     79.00 123.00   1.00   10.00    --  107.94 -77.00-120.00   44
  4  ω     46.00  98.00   1.00   10.00    --  107.94 -45.00  30.00   52
  5  ω     77.00 116.00   1.00   10.00    --  107.94-111.00  60.00   39
  6  ω     42.00  82.00   1.00    1.95    --   40.81 -99.00 150.00   40
  7  ω     11.00  44.00   1.00    1.95    --   40.81 -99.00  90.00   33
  8  ω     -1.00  34.00   1.00    1.95    --  -40.81  38.00-150.00   35
  9  ω     34.00 114.00   1.00   10.00    --  107.94-111.00-150.00   80
 10  ω     30.00  88.00   1.00   10.00    --  107.94 -30.00-180.00   58
 11  ω    100.00 132.00   1.00   10.00    --  107.94 111.00 -60.00   32
 12  ω    102.00 178.00   1.00   10.00    --  107.94 111.00-180.00   76
 13  ω    -49.00  25.00   1.00    1.95    --  -40.81  38.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1239003000
_diffrn_orient_matrix_UB_12      -0.0019587000
_diffrn_orient_matrix_UB_13      0.0285960000
_diffrn_orient_matrix_UB_21      0.0251735000
_diffrn_orient_matrix_UB_22      0.0946726000
_diffrn_orient_matrix_UB_23      0.0402284000
_diffrn_orient_matrix_UB_31      -0.0837080000
_diffrn_orient_matrix_UB_32      0.0311704000
_diffrn_orient_matrix_UB_33      -0.1195511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1688
_reflns_number_total             2008
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.62
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+0.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1118
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-H4A = O4-H4B
 0.85 with sigma of 0.02
 O3-H3
 0.85 with sigma of 0.02
 H4A-H4B
 1.34 with sigma of 0.04
3.a Free rotating group:
 O4(H4A,H4B)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C7(H7), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.500000 0.500000 0.500000 0.01785(19) Uani 1 2 d S . P . .
O4 O 0.66479(11) 0.53495(9) 0.47532(10) 0.0289(3) Uani 1 1 d DG . . . .
H4A H 0.671171 0.544401 0.410996 0.043 Uiso 1 1 d DG U . . .
H4B H 0.745691 0.528197 0.522225 0.043 Uiso 1 1 d DG U . . .
O3 O 0.93599(11) 0.07340(7) 0.84867(9) 0.0212(3) Uani 1 1 d D . . . .
H3 H 0.912(3) 0.0307(16) 0.801(2) 0.061(9) Uiso 1 1 d D . . . .
O1 O 0.60058(12) 0.39770(7) 0.59554(9) 0.0256(3) Uani 1 1 d . . . . .
O2 O 0.66404(13) 0.44377(8) 0.77144(9) 0.0280(3) Uani 1 1 d . . . . .
O5 O 0.90161(16) 0.52568(15) 0.64361(18) 0.0657(6) Uani 1 1 d . . . . .
C5 C 0.87088(16) 0.14907(11) 0.81195(14) 0.0236(3) Uani 1 1 d . . . . .
C9 C 0.9771(3) 0.4501(2) 0.6884(2) 0.0613(7) Uani 1 1 d . . . . .
H9A H 1.053859 0.448235 0.665966 0.074 Uiso 1 1 calc R U . . .
H9B H 0.922763 0.398055 0.657762 0.074 Uiso 1 1 calc R U . . .
C1 C 0.65978(16) 0.38674(11) 0.69900(14) 0.0236(3) Uani 1 1 d . . . . .
C2 C 0.73300(16) 0.30384(11) 0.73915(14) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.9755(3) 0.6012(2) 0.6892(4) 0.0967(15) Uani 1 1 d . . . . .
H8A H 0.919442 0.652769 0.660038 0.116 Uiso 1 1 calc R U . . .
H8B H 1.050717 0.604771 0.664913 0.116 Uiso 1 1 calc R U . . .
C3 C 0.73828(17) 0.24214(11) 0.66171(14) 0.0267(4) Uani 1 1 d . . . . .
H3A H 0.694544 0.252979 0.583645 0.032 Uiso 1 1 calc R U . . .
C4 C 0.80662(17) 0.16523(11) 0.69745(14) 0.0262(4) Uani 1 1 d . . . . .
H4 H 0.809607 0.123726 0.644088 0.031 Uiso 1 1 calc R U . . .
C7 C 0.80025(19) 0.28753(12) 0.85311(15) 0.0306(4) Uani 1 1 d . . . . .
H7 H 0.798757 0.329526 0.906443 0.037 Uiso 1 1 calc R U . . .
C6 C 0.86950(18) 0.21097(11) 0.89027(14) 0.0295(4) Uani 1 1 d . . . . .
H6 H 0.915464 0.200885 0.968258 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O4 2.0270(12) 5_666 ?
Mg1 O4 2.0270(12) . ?
Mg1 O3 2.1305(11) 8_455 ?
Mg1 O3 2.1305(11) 4_656 ?
Mg1 O1 2.0494(11) . ?
Mg1 O1 2.0494(11) 5_666 ?
O4 H4A 0.8704 . ?
O4 H4B 0.8699 . ?
O3 H3 0.875(18) . ?
O3 C5 1.359(2) . ?
O1 C1 1.252(2) . ?
O2 C1 1.272(2) . ?
O5 C9 1.421(4) . ?
O5 C8 1.415(4) . ?
C5 C4 1.394(2) . ?
C5 C6 1.395(2) . ?
C9 C9 1.472(6) 2_756 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C1 C2 1.496(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.392(2) . ?
C8 C8 1.450(9) 2_756 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C3 H3A 0.9500 . ?
C3 C4 1.388(2) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.390(2) . ?
C6 H6 0.9500 . ?

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 Mg1 O4 180.0 5_666 . ?
O4 Mg1 O3 89.92(5) 5_666 8_455 ?
O4 Mg1 O3 90.08(5) . 8_455 ?
O4 Mg1 O3 90.08(5) 5_666 4_656 ?
O4 Mg1 O3 89.92(5) . 4_656 ?
O4 Mg1 O1 90.54(5) 5_666 . ?
O4 Mg1 O1 89.46(5) 5_666 5_666 ?
O4 Mg1 O1 89.46(5) . . ?
O4 Mg1 O1 90.54(5) . 5_666 ?
O3 Mg1 O3 180.0 4_656 8_455 ?
O1 Mg1 O3 93.06(4) . 8_455 ?
O1 Mg1 O3 86.94(4) . 4_656 ?
O1 Mg1 O3 93.06(4) 5_666 4_656 ?
O1 Mg1 O3 86.94(4) 5_666 8_455 ?
O1 Mg1 O1 180.0 . 5_666 ?
Mg1 O4 H4A 126.5 . . ?
Mg1 O4 H4B 126.6 . . ?
H4A O4 H4B 104.5 . . ?
Mg1 O3 H3 99(2) 4_646 . ?
C5 O3 Mg1 136.35(10) . 4_646 ?
C5 O3 H3 115(2) . . ?
C1 O1 Mg1 133.34(11) . . ?
C8 O5 C9 110.81(19) . . ?
O3 C5 C4 120.65(15) . . ?
O3 C5 C6 119.21(14) . . ?
C4 C5 C6 120.13(15) . . ?
O5 C9 C9 110.1(2) . 2_756 ?
O5 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
C9 C9 H9A 109.6 2_756 . ?
C9 C9 H9B 109.6 2_756 . ?
H9A C9 H9B 108.1 . . ?
O1 C1 O2 123.12(15) . . ?
O1 C1 C2 118.46(15) . . ?
O2 C1 C2 118.38(14) . . ?
C3 C2 C1 120.04(15) . . ?
C7 C2 C1 121.26(15) . . ?
C7 C2 C3 118.67(15) . . ?
O5 C8 C8 111.5(3) . 2_756 ?
O5 C8 H8A 109.3 . . ?
O5 C8 H8B 109.3 . . ?
C8 C8 H8A 109.3 2_756 . ?
C8 C8 H8B 109.3 2_756 . ?
H8A C8 H8B 108.0 . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.81(15) . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.76(15) . . ?
C3 C4 H4 120.1 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.22(16) . . ?
C6 C7 H7 119.4 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.36(15) . . ?
C7 C6 H6 120.3 . . ?

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
Mg1 O3 C5 C4 -158.50(12) 4_646 . . . ?
Mg1 O3 C5 C6 21.8(2) 4_646 . . . ?
Mg1 O1 C1 O2 2.8(3) . . . . ?
Mg1 O1 C1 C2 -175.01(11) . . . . ?
O3 C5 C4 C3 178.61(16) . . . . ?
O3 C5 C6 C7 -178.40(16) . . . . ?
O1 C1 C2 C3 2.3(2) . . . . ?
O1 C1 C2 C7 -179.68(16) . . . . ?
O2 C1 C2 C3 -175.54(16) . . . . ?
O2 C1 C2 C7 2.5(2) . . . . ?
C9 O5 C8 C8 -55.9(5) . . . 2_756 ?
C1 C2 C3 C4 179.48(15) . . . . ?
C1 C2 C7 C6 -179.24(17) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C7 C6 C5 -0.5(3) . . . . ?
C8 O5 C9 C9 57.1(4) . . . 2_756 ?
C3 C2 C7 C6 -1.2(3) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C7 C2 C3 C4 1.4(3) . . . . ?
C6 C5 C4 C3 -1.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'on loop using oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# 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_cc1_10c_2021
_database_code_depnum_ccdc_archive 'CCDC 2128442'
loop_
_audit_author_name
_audit_author_address
'Chris Commons'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
''
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 Cu3 O11, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C22 H26 Cu3 O12'
_chemical_formula_weight         673.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H52 Cu6 O24'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.5458(2)
_cell_length_b                   8.30020(10)
_cell_length_c                   18.1756(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.0140(10)
_cell_angle_gamma                90
_cell_volume                     2589.00(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11082
_cell_measurement_temperature    256(1)
_cell_measurement_theta_max      75.9820
_cell_measurement_theta_min      2.4740
_shelx_estimated_absorpt_T_max   0.483
_shelx_estimated_absorpt_T_min   0.438
_exptl_absorpt_coefficient_mu    3.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18538
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.490
_diffrn_reflns_theta_min         3.185
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      256(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  74.00   0.50    0.05    --   47.45  47.00  56.00   50
  2  ω     95.00 172.00   0.50    0.06    --  105.86  47.00  56.00  154
  3  ω    146.00 172.00   0.50    0.06    --  105.86  45.00 -30.00   52
  4  ω     96.00 128.00   0.50    0.06    --  105.86  45.00 -30.00   64
  5  ω     95.00 168.00   0.50    0.06    --  105.86  30.00-180.00  146
  6  ω     -8.00  28.00   0.50    0.05    --   47.45 -47.00 -92.00   72
  7  ω     45.00  70.00   0.50    0.06    --  105.86 -61.00 -30.00   50
  8  ω     33.00  84.00   0.50    0.06    --  105.86 -77.00 -30.00  102
  9  ω     44.00  70.00   0.50    0.06    --  105.86 -61.00   0.00   52
 10  ω     45.00  70.00   0.50    0.06    --  105.86 -61.00  30.00   50
 11  ω     41.00  71.00   0.50    0.06    --  105.86 -61.00  90.00   60
 12  ω     40.00  67.00   0.50    0.06    --  105.86 -61.00 150.00   54
 13  ω     37.00  68.00   0.50    0.06    --  105.86 -61.00 120.00   62
 14  ω     39.00  65.00   0.50    0.06    --  105.86 -61.00  60.00   52
 15  ω     34.00  67.00   0.50    0.06    --  105.86 -61.00-120.00   66
 16  ω     74.00 101.00   0.50    0.06    --  105.86 -94.00-120.00   54
 17  ω     33.00 103.00   0.50    0.06    --  105.86 -94.00 -60.00  140
 18  ω     38.00  78.00   0.50    0.06    --  105.86 -94.00-150.00   80
 19  ω   -120.00 -34.00   0.50    0.05    --  -47.45 -47.00 -92.00  172
 20  ω   -140.00-115.00   0.50    0.06    --  -86.25 -47.00 -92.00   50
 21  ω    -46.00 -15.00   0.50    0.06    --  -86.25  61.00-120.00   62
 22  ω    -37.00 -12.00   0.50    0.06    --  -86.25  30.00-120.00   50
 23  ω    -37.00 -12.00   0.50    0.06    --  -86.25  30.00-180.00   50
 24  ω    -30.00  18.00   0.50    0.05    --  -47.45  19.00-150.00   96
 25  ω    -53.00 -28.00   0.50    0.06    --  -86.25  47.00  56.00   50
 26  ω    -52.00  25.00   0.50    0.05    --  -47.45  47.00  56.00  154
 27  ω    -37.00 -12.00   0.50    0.06    --  -86.25  30.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193507000
_diffrn_orient_matrix_UB_12      -0.1025056000
_diffrn_orient_matrix_UB_13      -0.0721201000
_diffrn_orient_matrix_UB_21      -0.0875591000
_diffrn_orient_matrix_UB_22      0.0317557000
_diffrn_orient_matrix_UB_23      -0.0054094000
_diffrn_orient_matrix_UB_31      0.0052288000
_diffrn_orient_matrix_UB_32      0.1512280000
_diffrn_orient_matrix_UB_33      -0.0477814000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4744
_reflns_number_total             5243
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00046(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+3.8144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          
'The dioxane bridging Cu2 and Cu1 is disordered; the minor component of the disorder is in Part -1 to suppress bonds to symmetry-related atoms.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C16-C15 = C17-C18
 1.51 with sigma of 0.02
 O14-C25 = O14-C28 = O15-C26 = O15-C27
 1.43 with sigma of 0.02
 O12-C20 = O12-C21 = O11-C19 = O11-C22
 1.43 with sigma of 0.02
 C24-C23_$1 = C24_$1-C23
 1.51 with sigma of 0.01
 C25-C26 = C27-C28
 1.51 with sigma of 0.02
 O10-C16 = O10-C17
 1.43 with sigma of 0.02
 C20-C19 = C22-C21
 1.51 with sigma of 0.02
 O8-H8 = O4-H4
 0.85 with sigma of 0.02
 C24_$1-C23 = C24-C23_$1
 1.51 with sigma of 0.01
 O14-C27 = O15-C25
 2.42 with sigma of 0.04
 O12-C19 = O11-C21
 2.42 with sigma of 0.04
 O14-C26 = O15-C28
 2.42 with sigma of 0.04
 C28-C25
 2.34 with sigma of 0.01
 O12-C22 = O11-C20
 2.42 with sigma of 0.04
 O14-C26 \\sim O14-C27 \\sim O15-C25 \\sim O15-C28
 with sigma of 0.04
 O14-C25 \\sim O14-C28 \\sim O15-C26 \\sim O15-C27
 with sigma of 0.02
 O12-C20 \\sim O12-C21 \\sim O11-C19 \\sim O11-C22
 with sigma of 0.02
 C25-C26 \\sim C27-C28
 with sigma of 0.02
 C25-C27 \\sim C26-C28
 with sigma of 0.04
 O12-C19 \\sim O12-C22 \\sim O11-C20 \\sim O11-C21
 with sigma of 0.04
 O15-C27 \\sim O15-C26
 with sigma of 0.02
 C20-C19 \\sim C22-C21
 with sigma of 0.02
 C20-C22 \\sim C19-C21
 with sigma of 0.04
 C23-C23_$1 \\sim C24-C24_$1
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O15 \\sim O14 \\sim C26 \\sim C28 \\sim C27 \\sim C25: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O13 \\sim O13 \\sim C24 \\sim C24 \\sim C23 \\sim C23: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O11 \\sim O12 \\sim C22 \\sim C21 \\sim C19 \\sim C20: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O15, O14, C26, C28, C27, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11, O12, C22, C21, C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(O11)=Sof(O12)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=1-FVAR(1)
 Sof(O10)=Sof(O9)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(1)
 Fixed Sof: O15(0.5) O14(0.5) C26(0.5) H26A(0.5) H26B(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) C27(0.5) H27A(0.5) H27B(0.5) C25(0.5) H25A(0.5) H25B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C23(H23A,H23B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,
 H18B), C16(H16A,H16B), C22(H22A,H22B), C26(H26A,H26B), C21(H21A,H21B),
 C28(H28A,H28B), C27(H27A,H27B), C19(H19A,H19B), C25(H25A,H25B), C20(H20A,H20B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C10(H10), C3(H3), C13(H13), C14(H14), C4(H4A), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.06994(2) 0.91782(5) 0.47995(2) 0.02933(15) Uani 1 1 d . . . . .
Cu2 Cu 0.24492(2) 0.72306(6) 0.50454(2) 0.02940(15) Uani 1 1 d . . . . .
Cu3 Cu 0.43084(2) 0.58525(5) 0.51966(2) 0.02608(14) Uani 1 1 d . . . . .
O4 O 0.16215(14) 0.8306(4) 0.53413(12) 0.0569(8) Uani 1 1 d D . . . .
H4 H 0.171(3) 0.851(6) 0.5786(12) 0.069(14) Uiso 1 1 d D . . . .
O13 O 0.4794(2) 0.8396(3) 0.50035(19) 0.0816(11) Uani 1 1 d . U . . .
O7 O 0.47280(11) 0.9808(3) 0.93369(9) 0.0348(5) Uani 1 1 d . . . . .
O5 O 0.31045(12) 0.8090(3) 0.59760(11) 0.0395(5) Uani 1 1 d . . . . .
O1 O 0.07944(15) 0.8316(4) 0.38444(11) 0.0531(7) Uani 1 1 d . . . . .
O8 O 0.32789(13) 0.6284(4) 0.46969(12) 0.0542(8) Uani 1 1 d D . . . .
H8 H 0.320(3) 0.615(6) 0.4235(11) 0.069(14) Uiso 1 1 d D . . . .
O2 O 0.18125(12) 0.6639(3) 0.40594(11) 0.0419(6) Uani 1 1 d . . . . .
O3 O 0.03400(10) 0.4954(2) 0.06722(9) 0.0247(4) Uani 1 1 d . . . . .
O6 O 0.41251(14) 0.6416(3) 0.61741(11) 0.0491(7) Uani 1 1 d . . . . .
O10 O 0.1416(3) 0.2038(6) 0.5072(3) 0.0773(16) Uani 0.620(5) 1 d D . P A 1
O9 O 0.2239(5) 0.4728(9) 0.5760(4) 0.077(2) Uani 0.620(5) 1 d . . P A 1
O11 O 0.1989(13) 0.493(3) 0.5654(12) 0.161(6) Uani 0.380(5) 1 d D U P A -1
O15 O 0.2129(8) 1.0070(18) 0.1832(8) 0.152(4) Uani 0.5 1 d D U P B -1
O12 O 0.2456(10) 0.3054(19) 0.6974(10) 0.178(6) Uani 0.380(5) 1 d D U P A -1
O14 O 0.2978(5) 1.1194(12) 0.3190(5) 0.106(3) Uani 0.5 1 d D U P B -1
C7 C 0.02922(18) 0.7167(4) 0.24006(16) 0.0383(7) Uani 1 1 d . . . . .
H7 H -0.002297 0.790469 0.258200 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5335(3) 0.9087(5) 0.5616(3) 0.107(2) Uani 1 1 d D U . . .
H24A H 0.570361 0.827315 0.585105 0.128 Uiso 1 1 calc R U . . .
H24B H 0.506093 0.948731 0.599044 0.128 Uiso 1 1 calc R U . . .
C6 C 0.00810(17) 0.6621(4) 0.16666(15) 0.0359(7) Uani 1 1 d . . . . .
H6 H -0.037459 0.699842 0.135826 0.043 Uiso 1 1 calc R U . . .
C8 C 0.37140(16) 0.7500(4) 0.63713(14) 0.0314(6) Uani 1 1 d . . . . .
C1 C 0.12135(16) 0.7235(4) 0.36566(14) 0.0317(6) Uani 1 1 d . . . . .
C9 C 0.39771(15) 0.8137(4) 0.71532(14) 0.0303(6) Uani 1 1 d . . . . .
C23 C 0.4249(3) 0.9594(6) 0.4657(4) 0.106(2) Uani 1 1 d D U . . .
H23A H 0.396144 1.000121 0.501955 0.127 Uiso 1 1 calc R U . . .
H23B H 0.388012 0.912153 0.424138 0.127 Uiso 1 1 calc R U . . .
C10 C 0.46531(19) 0.7526(5) 0.76111(17) 0.0475(9) Uani 1 1 d . . . . .
H10 H 0.493748 0.673083 0.742772 0.057 Uiso 1 1 calc R U . . .
C3 C 0.14387(16) 0.5523(4) 0.25870(14) 0.0297(6) Uani 1 1 d . . . . .
H3 H 0.189654 0.515254 0.289422 0.036 Uiso 1 1 calc R U . . .
C12 C 0.44897(16) 0.9284(4) 0.86197(14) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.09773(15) 0.6616(4) 0.28704(14) 0.0287(6) Uani 1 1 d . . . . .
C13 C 0.38268(18) 0.9901(4) 0.81636(15) 0.0351(7) Uani 1 1 d . . . . .
H13 H 0.354987 1.071322 0.834460 0.042 Uiso 1 1 calc R U . . .
C14 C 0.35676(18) 0.9325(4) 0.74365(16) 0.0356(7) Uani 1 1 d . . . . .
H14 H 0.311505 0.974182 0.713847 0.043 Uiso 1 1 calc R U . . .
C4 C 0.12289(16) 0.4972(4) 0.18518(14) 0.0287(6) Uani 1 1 d . . . . .
H4A H 0.154728 0.424110 0.167088 0.034 Uiso 1 1 calc R U . . .
C5 C 0.05449(15) 0.5507(3) 0.13835(13) 0.0247(5) Uani 1 1 d . . . . .
C11 C 0.49038(19) 0.8098(5) 0.83383(17) 0.0464(9) Uani 1 1 d . . . . .
H11 H 0.535438 0.767977 0.863942 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2642(5) 0.3228(13) 0.5673(8) 0.107(4) Uani 0.620(5) 1 d D . P A 1
H15A H 0.267386 0.255675 0.611540 0.128 Uiso 0.620(5) 1 calc R U P A 1
H15B H 0.316658 0.344874 0.560740 0.128 Uiso 0.620(5) 1 calc R U P A 1
C17 C 0.1063(5) 0.3445(10) 0.5235(6) 0.092(3) Uani 0.620(5) 1 d D . P A 1
H17A H 0.054892 0.318418 0.531949 0.110 Uiso 0.620(5) 1 calc R U P A 1
H17B H 0.099391 0.414690 0.479933 0.110 Uiso 0.620(5) 1 calc R U P A 1
C18 C 0.1491(7) 0.4327(11) 0.5890(6) 0.101(4) Uani 0.620(5) 1 d D . P A 1
H18A H 0.121045 0.529993 0.596553 0.121 Uiso 0.620(5) 1 calc R U P A 1
H18B H 0.154329 0.366542 0.633767 0.121 Uiso 0.620(5) 1 calc R U P A 1
C16 C 0.2180(5) 0.2390(12) 0.4989(7) 0.103(4) Uani 0.620(5) 1 d D . P A 1
H16A H 0.215689 0.307205 0.455159 0.124 Uiso 0.620(5) 1 calc R U P A 1
H16B H 0.244075 0.139706 0.490593 0.124 Uiso 0.620(5) 1 calc R U P A 1
C22 C 0.1558(13) 0.494(3) 0.6229(13) 0.161(6) Uani 0.380(5) 1 d D U P A -1
H22A H 0.113326 0.417164 0.610529 0.194 Uiso 0.380(5) 1 calc R U P A -1
H22B H 0.133455 0.599851 0.625914 0.194 Uiso 0.380(5) 1 calc R U P A -1
C26 C 0.1752(8) 1.047(3) 0.2421(10) 0.133(4) Uani 0.5 1 d D U P B -1
H26A H 0.128722 0.981896 0.238966 0.160 Uiso 0.5 1 calc R U P B -1
H26B H 0.160239 1.159542 0.238974 0.160 Uiso 0.5 1 calc R U P B -1
C21 C 0.2056(15) 0.451(2) 0.6980(11) 0.177(6) Uani 0.380(5) 1 d D U P A -1
H21A H 0.243092 0.536583 0.713627 0.213 Uiso 0.380(5) 1 calc R U P A -1
H21B H 0.172832 0.443968 0.734750 0.213 Uiso 0.380(5) 1 calc R U P A -1
C28 C 0.3362(7) 1.083(3) 0.2593(8) 0.120(4) Uani 0.5 1 d D U P B -1
H28A H 0.354692 0.972888 0.264110 0.144 Uiso 0.5 1 calc R U P B -1
H28B H 0.380970 1.153465 0.262531 0.144 Uiso 0.5 1 calc R U P B -1
C27 C 0.2816(9) 1.106(2) 0.1839(8) 0.139(4) Uani 0.5 1 d D U P B -1
H27A H 0.266892 1.217949 0.176456 0.167 Uiso 0.5 1 calc R U P B -1
H27B H 0.306955 1.072555 0.143773 0.167 Uiso 0.5 1 calc R U P B -1
C19 C 0.2344(17) 0.341(3) 0.5634(12) 0.170(6) Uani 0.380(5) 1 d D U P A -1
H19A H 0.265046 0.340730 0.524719 0.204 Uiso 0.380(5) 1 calc R U P A -1
H19B H 0.194584 0.258741 0.551153 0.204 Uiso 0.380(5) 1 calc R U P A -1
C25 C 0.2327(8) 1.014(2) 0.3158(8) 0.127(4) Uani 0.5 1 d D U P B -1
H25A H 0.208264 1.033683 0.358119 0.152 Uiso 0.5 1 calc R U P B -1
H25B H 0.249754 0.902473 0.317701 0.152 Uiso 0.5 1 calc R U P B -1
C20 C 0.2862(12) 0.305(3) 0.6390(13) 0.180(6) Uani 0.380(5) 1 d D U P A -1
H20A H 0.310470 0.201028 0.636891 0.216 Uiso 0.380(5) 1 calc R U P A -1
H20B H 0.327301 0.385570 0.649468 0.216 Uiso 0.380(5) 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 3.0267(7) 3_576 ?
Cu1 O4 1.857(2) . ?
Cu1 O7 1.9298(18) 4_575 ?
Cu1 O7 1.9466(18) 2_556 ?
Cu1 O1 1.917(2) . ?
Cu2 O4 1.876(2) . ?
Cu2 O5 1.9704(19) . ?
Cu2 O8 1.877(2) . ?
Cu2 O2 1.9666(19) . ?
Cu2 O9 2.518(8) . ?
Cu2 O11 2.43(2) . ?
Cu3 Cu3 3.0209(7) 3_666 ?
Cu3 O13 2.330(3) . ?
Cu3 O8 1.880(2) . ?
Cu3 O3 1.9585(17) 2 ?
Cu3 O3 1.9545(17) 4_666 ?
Cu3 O6 1.928(2) . ?
O4 H4 0.810(19) . ?
O13 C24 1.426(5) . ?
O13 C23 1.431(5) . ?
O7 C12 1.355(3) . ?
O5 C8 1.257(3) . ?
O1 C1 1.252(4) . ?
O8 H8 0.829(19) . ?
O2 C1 1.251(3) . ?
O3 C5 1.348(3) . ?
O6 C8 1.251(4) . ?
O10 C17 1.382(9) . ?
O10 C16 1.410(9) . ?
O9 C15 1.456(12) . ?
O9 C18 1.421(14) . ?
O9 C22 1.62(2) . ?
O9 C19 1.14(3) . ?
O11 C15 1.82(2) . ?
O11 C18 1.16(3) . ?
O11 C22 1.412(13) . ?
O11 C19 1.410(13) . ?
O15 C26 1.409(11) . ?
O15 C27 1.455(11) . ?
O12 C21 1.399(13) . ?
O12 C20 1.396(13) . ?
O14 C28 1.422(11) . ?
O14 C25 1.431(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(4) . ?
C7 C2 1.399(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.459(4) 3_676 ?
C6 H6 0.9300 . ?
C6 C5 1.399(4) . ?
C8 C9 1.496(3) . ?
C1 C2 1.494(3) . ?
C9 C10 1.395(4) . ?
C9 C14 1.381(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.387(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(4) . ?
C3 C4 1.388(3) . ?
C12 C13 1.379(4) . ?
C12 C11 1.383(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9300 . ?
C4 H4A 0.9300 . ?
C4 C5 1.392(4) . ?
C11 H11 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.506(12) . ?
C15 C19 0.54(3) . ?
C15 C20 1.29(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.465(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C22 0.79(3) . ?
C18 C21 2.03(2) . ?
C18 C19 1.82(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C19 1.43(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.501(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.525(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.511(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 Cu1 135.12(7) . 3_576 ?
O4 Cu1 O7 173.79(9) . 4_575 ?
O4 Cu1 O7 96.68(9) . 2_556 ?
O4 Cu1 O1 95.99(9) . . ?
O7 Cu1 Cu1 38.86(5) 4_575 3_576 ?
O7 Cu1 Cu1 38.47(5) 2_556 3_576 ?
O7 Cu1 O7 77.33(8) 4_575 2_556 ?
O1 Cu1 Cu1 127.89(7) . 3_576 ?
O1 Cu1 O7 90.21(8) . 4_575 ?
O1 Cu1 O7 162.04(11) . 2_556 ?
O4 Cu2 O5 85.97(9) . . ?
O4 Cu2 O8 175.61(13) . . ?
O4 Cu2 O2 93.05(9) . . ?
O4 Cu2 O9 92.3(2) . . ?
O4 Cu2 O11 83.8(5) . . ?
O5 Cu2 O9 88.72(17) . . ?
O5 Cu2 O11 94.8(6) . . ?
O8 Cu2 O5 94.95(9) . . ?
O8 Cu2 O2 85.49(9) . . ?
O8 Cu2 O9 92.1(2) . . ?
O8 Cu2 O11 100.3(5) . . ?
O2 Cu2 O5 172.74(10) . . ?
O2 Cu2 O9 98.50(17) . . ?
O2 Cu2 O11 92.3(6) . . ?
O11 Cu2 O9 10.8(6) . . ?
O13 Cu3 Cu3 92.98(10) . 3_666 ?
O8 Cu3 Cu3 135.53(7) . 3_666 ?
O8 Cu3 O13 95.70(13) . . ?
O8 Cu3 O3 170.85(11) . 4_666 ?
O8 Cu3 O3 96.63(8) . 2 ?
O8 Cu3 O6 94.08(9) . . ?
O3 Cu3 Cu3 39.42(5) 2 3_666 ?
O3 Cu3 Cu3 39.52(5) 4_666 3_666 ?
O3 Cu3 O13 92.47(9) 4_666 . ?
O3 Cu3 O13 92.13(12) 2 . ?
O3 Cu3 O3 78.93(7) 4_666 2 ?
O6 Cu3 Cu3 128.90(7) . 3_666 ?
O6 Cu3 O13 93.17(14) . . ?
O6 Cu3 O3 89.56(8) . 4_666 ?
O6 Cu3 O3 167.52(9) . 2 ?
Cu1 O4 Cu2 132.40(12) . . ?
Cu1 O4 H4 115(3) . . ?
Cu2 O4 H4 113(3) . . ?
C24 O13 Cu3 116.9(2) . . ?
C24 O13 C23 109.8(4) . . ?
C23 O13 Cu3 117.7(2) . . ?
Cu1 O7 Cu1 102.67(8) 4_676 2_556 ?
C12 O7 Cu1 126.59(17) . 2_556 ?
C12 O7 Cu1 128.81(16) . 4_676 ?
C8 O5 Cu2 128.64(19) . . ?
C1 O1 Cu1 132.95(19) . . ?
Cu2 O8 Cu3 130.67(11) . . ?
Cu2 O8 H8 115(3) . . ?
Cu3 O8 H8 114(3) . . ?
C1 O2 Cu2 133.1(2) . . ?
Cu3 O3 Cu3 101.07(7) 4_565 2 ?
C5 O3 Cu3 125.33(16) . 4_565 ?
C5 O3 Cu3 125.28(16) . 2 ?
C8 O6 Cu3 130.9(2) . . ?
C17 O10 Cu1 125.0(5) . 1_545 ?
C17 O10 C16 109.1(7) . . ?
C16 O10 Cu1 125.6(5) . 1_545 ?
C15 O9 Cu2 121.5(7) . . ?
C15 O9 C22 125.4(12) . . ?
C18 O9 Cu2 121.2(6) . . ?
C18 O9 C15 107.7(7) . . ?
C18 O9 C22 29.2(11) . . ?
C22 O9 Cu2 112.8(9) . . ?
C19 O9 Cu2 129.8(14) . . ?
C19 O9 C15 19.3(17) . . ?
C19 O9 C18 90.1(17) . . ?
C19 O9 C22 112(2) . . ?
C15 O11 Cu2 110.7(11) . . ?
C18 O11 Cu2 148.5(15) . . ?
C18 O11 C15 100.2(16) . . ?
C18 O11 C22 33.9(14) . . ?
C18 O11 C19 89.6(19) . . ?
C22 O11 Cu2 127.9(17) . . ?
C22 O11 C15 114.9(16) . . ?
C19 O11 Cu2 120.1(17) . . ?
C19 O11 C15 12.6(15) . . ?
C19 O11 C22 109.3(19) . . ?
C26 O15 C27 112.3(14) . . ?
C20 O12 C21 110.0(17) . . ?
C28 O14 C25 109.9(9) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C2 120.3(3) . . ?
C2 C7 H7 119.8 . . ?
O13 C24 H24A 109.8 . . ?
O13 C24 H24B 109.8 . . ?
O13 C24 C23 109.6(3) . 3_676 ?
H24A C24 H24B 108.2 . . ?
C23 C24 H24A 109.8 3_676 . ?
C23 C24 H24B 109.8 3_676 . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
O5 C8 C9 117.6(2) . . ?
O6 C8 O5 126.1(2) . . ?
O6 C8 C9 116.3(2) . . ?
O1 C1 C2 116.5(2) . . ?
O2 C1 O1 126.4(2) . . ?
O2 C1 C2 117.1(2) . . ?
C10 C9 C8 119.6(3) . . ?
C14 C9 C8 121.6(2) . . ?
C14 C9 C10 118.7(2) . . ?
O13 C23 C24 109.7(4) . 3_676 ?
O13 C23 H23A 109.7 . . ?
O13 C23 H23B 109.7 . . ?
C24 C23 H23A 109.7 3_676 . ?
C24 C23 H23B 109.7 3_676 . ?
H23A C23 H23B 108.2 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
O7 C12 C13 120.8(3) . . ?
O7 C12 C11 120.2(3) . . ?
C13 C12 C11 119.0(2) . . ?
C7 C2 C1 120.2(3) . . ?
C3 C2 C7 118.8(2) . . ?
C3 C2 C1 120.9(2) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 120.5(3) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C3 C4 H4A 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4A 119.8 . . ?
O3 C5 C6 121.2(2) . . ?
O3 C5 C4 120.1(2) . . ?
C4 C5 C6 118.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
O9 C15 O11 10.8(10) . . ?
O9 C15 H15A 110.3 . . ?
O9 C15 H15B 110.3 . . ?
O9 C15 C16 107.1(7) . . ?
O11 C15 H15A 113.0 . . ?
O11 C15 H15B 117.5 . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 O11 96.6(10) . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C19 C15 O9 45(4) . . ?
C19 C15 O11 35(4) . . ?
C19 C15 H15A 99.3 . . ?
C19 C15 H15B 148.8 . . ?
C19 C15 C16 71(3) . . ?
C19 C15 C20 104(3) . . ?
C20 C15 O9 92.1(14) . . ?
C20 C15 O11 99.3(14) . . ?
C20 C15 H15A 31.1 . . ?
C20 C15 H15B 93.1 . . ?
C20 C15 C16 141.3(17) . . ?
O10 C17 H17A 108.6 . . ?
O10 C17 H17B 108.6 . . ?
O10 C17 C18 114.8(8) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
O9 C18 C17 108.5(8) . . ?
O9 C18 H18A 110.0 . . ?
O9 C18 H18B 110.0 . . ?
O9 C18 C21 82.2(10) . . ?
O9 C18 C19 38.6(11) . . ?
O11 C18 O9 17.7(11) . . ?
O11 C18 C17 102.3(15) . . ?
O11 C18 H18A 97.8 . . ?
O11 C18 H18B 127.2 . . ?
O11 C18 C21 94.3(15) . . ?
O11 C18 C19 50.7(11) . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
C17 C18 C21 153.5(10) . . ?
C17 C18 C19 83.9(10) . . ?
H18A C18 H18B 108.4 . . ?
C22 C18 O9 89(2) . . ?
C22 C18 O11 91(2) . . ?
C22 C18 C17 158(2) . . ?
C22 C18 H18A 49.6 . . ?
C22 C18 H18B 74.6 . . ?
C22 C18 C21 39.1(16) . . ?
C22 C18 C19 118(2) . . ?
C21 C18 H18A 87.6 . . ?
C21 C18 H18B 44.0 . . ?
C19 C18 H18A 148.2 . . ?
C19 C18 H18B 92.2 . . ?
C19 C18 C21 91.2(11) . . ?
O10 C16 C15 111.6(8) . . ?
O10 C16 H16A 109.3 . . ?
O10 C16 H16B 109.3 . . ?
O10 C16 C19 93.9(14) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C19 C16 C15 20.8(11) . . ?
C19 C16 H16A 107.0 . . ?
C19 C16 H16B 127.8 . . ?
O9 C22 H22A 115.1 . . ?
O9 C22 H22B 118.7 . . ?
O11 C22 O9 16.2(9) . . ?
O11 C22 H22A 109.3 . . ?
O11 C22 H22B 109.3 . . ?
O11 C22 C21 111.8(15) . . ?
C18 C22 O9 61.6(17) . . ?
C18 C22 O11 55.6(19) . . ?
C18 C22 H22A 54.1 . . ?
C18 C22 H22B 129.1 . . ?
C18 C22 C21 122(2) . . ?
H22A C22 H22B 107.9 . . ?
C21 C22 O9 95.7(12) . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
O15 C26 H26A 110.3 . . ?
O15 C26 H26B 110.3 . . ?
O15 C26 C25 107.2(11) . . ?
H26A C26 H26B 108.5 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
O12 C21 C18 94.1(12) . . ?
O12 C21 C22 113.3(14) . . ?
O12 C21 H21A 108.9 . . ?
O12 C21 H21B 108.9 . . ?
C18 C21 H21A 120.4 . . ?
C18 C21 H21B 115.4 . . ?
C22 C21 C18 19.3(10) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
O14 C28 H28A 109.5 . . ?
O14 C28 H28B 109.5 . . ?
O14 C28 C27 110.8(11) . . ?
H28A C28 H28B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
O15 C27 C28 107.9(11) . . ?
O15 C27 H27A 110.1 . . ?
O15 C27 H27B 110.1 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
O9 C19 O11 17.5(12) . . ?
O9 C19 C18 51.2(10) . . ?
O9 C19 C16 136(2) . . ?
O9 C19 H19A 106.7 . . ?
O9 C19 H19B 125.8 . . ?
O9 C19 C20 95.5(17) . . ?
O11 C19 C18 39.7(12) . . ?
O11 C19 C16 122.6(19) . . ?
O11 C19 H19A 109.7 . . ?
O11 C19 H19B 109.7 . . ?
O11 C19 C20 109.7(16) . . ?
C15 C19 O9 116(5) . . ?
C15 C19 O11 133(5) . . ?
C15 C19 C18 156(4) . . ?
C15 C19 C16 88(3) . . ?
C15 C19 H19A 54.7 . . ?
C15 C19 H19B 117.7 . . ?
C15 C19 C20 56(3) . . ?
C18 C19 H19A 142.8 . . ?
C18 C19 H19B 76.3 . . ?
C16 C19 C18 115.0(19) . . ?
C16 C19 H19A 56.6 . . ?
C16 C19 H19B 51.7 . . ?
C16 C19 C20 127.6(19) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 C18 102.7(12) . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
O14 C25 C26 107.6(11) . . ?
O14 C25 H25A 110.2 . . ?
O14 C25 H25B 110.2 . . ?
C26 C25 H25A 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
O12 C20 C19 112.7(15) . . ?
O12 C20 H20A 109.1 . . ?
O12 C20 H20B 109.1 . . ?
C15 C20 O12 132.6(18) . . ?
C15 C20 C19 20.1(12) . . ?
C15 C20 H20A 95.9 . . ?
C15 C20 H20B 100.2 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu1 O4 Cu2 177.33(14) 3_576 . . . ?
Cu1 O7 C12 C13 78.4(4) 2_556 . . . ?
Cu1 O7 C12 C13 -120.2(3) 4_676 . . . ?
Cu1 O7 C12 C11 -100.6(3) 2_556 . . . ?
Cu1 O7 C12 C11 60.8(4) 4_676 . . . ?
Cu1 O1 C1 O2 -16.1(6) . . . . ?
Cu1 O1 C1 C2 164.7(3) . . . . ?
Cu1 O10 C17 C18 131.5(7) 1_545 . . . ?
Cu1 O10 C16 C15 -131.2(7) 1_545 . . . ?
Cu1 O10 C16 C19 -142.6(10) 1_545 . . . ?
Cu2 O5 C8 O6 16.2(5) . . . . ?
Cu2 O5 C8 C9 -163.5(2) . . . . ?
Cu2 O2 C1 O1 -10.1(6) . . . . ?
Cu2 O2 C1 C2 169.1(2) . . . . ?
Cu2 O9 C15 O11 -97(5) . . . . ?
Cu2 O9 C15 C16 -83.8(9) . . . . ?
Cu2 O9 C15 C19 -121(4) . . . . ?
Cu2 O9 C15 C20 130.2(13) . . . . ?
Cu2 O9 C18 O11 13(4) . . . . ?
Cu2 O9 C18 C17 85.3(8) . . . . ?
Cu2 O9 C18 C22 -81.0(19) . . . . ?
Cu2 O9 C18 C21 -119.6(7) . . . . ?
Cu2 O9 C18 C19 138.6(13) . . . . ?
Cu2 O9 C22 O11 50(4) . . . . ?
Cu2 O9 C22 C18 113.6(17) . . . . ?
Cu2 O9 C22 C21 -123.4(13) . . . . ?
Cu2 O9 C19 O11 -90(4) . . . . ?
Cu2 O9 C19 C15 71(4) . . . . ?
Cu2 O9 C19 C18 -132.6(15) . . . . ?
Cu2 O9 C19 C16 -46(5) . . . . ?
Cu2 O9 C19 C20 125.5(12) . . . . ?
Cu2 O11 C15 O9 70(5) . . . . ?
Cu2 O11 C15 C16 -97.4(11) . . . . ?
Cu2 O11 C15 C19 -140(5) . . . . ?
Cu2 O11 C15 C20 118.0(16) . . . . ?
Cu2 O11 C18 O9 -157(7) . . . . ?
Cu2 O11 C18 C17 90(3) . . . . ?
Cu2 O11 C18 C22 -71(4) . . . . ?
Cu2 O11 C18 C21 -110(3) . . . . ?
Cu2 O11 C18 C19 162(4) . . . . ?
Cu2 O11 C22 O9 -112(5) . . . . ?
Cu2 O11 C22 C18 141(2) . . . . ?
Cu2 O11 C22 C21 -105(2) . . . . ?
Cu2 O11 C19 O9 67(4) . . . . ?
Cu2 O11 C19 C15 44(5) . . . . ?
Cu2 O11 C19 C18 -169(2) . . . . ?
Cu2 O11 C19 C16 -78(3) . . . . ?
Cu2 O11 C19 C20 105(2) . . . . ?
Cu3 Cu3 O8 Cu2 174.40(13) 3_666 . . . ?
Cu3 O13 C24 C23 163.1(4) . . . 3_676 ?
Cu3 O13 C23 C24 -163.4(4) . . . 3_676 ?
Cu3 O3 C5 C6 -48.0(4) 4_565 . . . ?
Cu3 O3 C5 C6 94.2(3) 2 . . . ?
Cu3 O3 C5 C4 -85.8(3) 2 . . . ?
Cu3 O3 C5 C4 132.0(2) 4_565 . . . ?
Cu3 O6 C8 O5 29.2(6) . . . . ?
Cu3 O6 C8 C9 -151.1(2) . . . . ?
O13 Cu3 O8 Cu2 -85.5(3) . . . . ?
O7 Cu1 O4 Cu2 175.9(2) 2_556 . . . ?
O7 C12 C13 C14 -177.8(3) . . . . ?
O7 C12 C11 C10 178.4(3) . . . . ?
O5 Cu2 O4 Cu1 151.9(3) . . . . ?
O5 Cu2 O8 Cu3 14.2(3) . . . . ?
O5 C8 C9 C10 -179.6(3) . . . . ?
O5 C8 C9 C14 0.3(5) . . . . ?
O1 Cu1 O4 Cu2 8.6(3) . . . . ?
O1 C1 C2 C7 -4.0(5) . . . . ?
O1 C1 C2 C3 174.3(3) . . . . ?
O2 Cu2 O4 Cu1 -20.9(3) . . . . ?
O2 Cu2 O8 Cu3 -173.0(3) . . . . ?
O2 C1 C2 C7 176.7(3) . . . . ?
O2 C1 C2 C3 -5.0(5) . . . . ?
O3 Cu3 O8 Cu2 -178.3(2) 2 . . . ?
O6 Cu3 O8 Cu2 8.1(3) . . . . ?
O6 C8 C9 C10 0.7(5) . . . . ?
O6 C8 C9 C14 -179.5(3) . . . . ?
O10 C17 C18 O9 59.1(11) . . . . ?
O10 C17 C18 O11 76.4(14) . . . . ?
O10 C17 C18 C22 -160(6) . . . . ?
O10 C17 C18 C21 -51(3) . . . . ?
O10 C17 C18 C19 28.9(12) . . . . ?
O10 C16 C19 O9 -84(4) . . . . ?
O10 C16 C19 O11 -70(3) . . . . ?
O10 C16 C19 C15 149(4) . . . . ?
O10 C16 C19 C18 -25.1(17) . . . . ?
O10 C16 C19 C20 107(3) . . . . ?
O9 Cu2 O4 Cu1 -119.5(3) . . . . ?
O9 Cu2 O8 Cu3 -74.7(3) . . . . ?
O9 C15 C16 O10 -60.6(12) . . . . ?
O9 C15 C16 C19 -27(4) . . . . ?
O9 C15 C19 O11 7.7(18) . . . . ?
O9 C15 C19 C18 -52(10) . . . . ?
O9 C15 C19 C16 142(4) . . . . ?
O9 C15 C19 C20 -78(4) . . . . ?
O9 C15 C20 O12 53(3) . . . . ?
O9 C15 C20 C19 43(4) . . . . ?
O9 C18 C22 O11 17.7(11) . . . . ?
O9 C18 C22 C21 -79(3) . . . . ?
O9 C18 C19 O11 -18.7(17) . . . . ?
O9 C18 C19 C15 65(12) . . . . ?
O9 C18 C19 C16 -130(2) . . . . ?
O9 C18 C19 C20 87(2) . . . . ?
O9 C22 C21 O12 -52(2) . . . . ?
O9 C22 C21 C18 -60(2) . . . . ?
O9 C19 C20 O12 70(3) . . . . ?
O9 C19 C20 C15 -118(6) . . . . ?
O11 Cu2 O4 Cu1 -112.8(6) . . . . ?
O11 Cu2 O8 Cu3 -81.6(6) . . . . ?
O11 C15 C16 O10 -58.1(12) . . . . ?
O11 C15 C16 C19 -24(4) . . . . ?
O11 C15 C19 O9 -7.7(18) . . . . ?
O11 C15 C19 C18 -59(10) . . . . ?
O11 C15 C19 C16 134(5) . . . . ?
O11 C15 C19 C20 -86(4) . . . . ?
O11 C15 C20 O12 45(3) . . . . ?
O11 C15 C20 C19 35(4) . . . . ?
O11 C18 C22 O9 -17.7(11) . . . . ?
O11 C18 C22 C21 -96(3) . . . . ?
O11 C18 C19 O9 18.7(17) . . . . ?
O11 C18 C19 C15 84(12) . . . . ?
O11 C18 C19 C16 -112(2) . . . . ?
O11 C18 C19 C20 106(2) . . . . ?
O11 C22 C21 O12 -54(3) . . . . ?
O11 C22 C21 C18 -62(2) . . . . ?
O11 C19 C20 O12 59(3) . . . . ?
O11 C19 C20 C15 -129(6) . . . . ?
O15 C26 C25 O14 63.2(19) . . . . ?
O14 C28 C27 O15 -55(2) . . . . ?
C7 C6 C5 O3 179.3(3) . . . . ?
C7 C6 C5 C4 -0.8(5) . . . . ?
C24 O13 C23 C24 59.6(7) . . . 3_676 ?
C6 C7 C2 C1 178.6(3) . . . . ?
C6 C7 C2 C3 0.2(5) . . . . ?
C8 C9 C10 C11 -179.7(3) . . . . ?
C8 C9 C14 C13 -179.7(3) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C23 O13 C24 C23 -59.5(7) . . . 3_676 ?
C10 C9 C14 C13 0.2(5) . . . . ?
C3 C4 C5 O3 -179.3(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C12 C13 C14 C9 -1.0(5) . . . . ?
C2 C7 C6 C5 0.3(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C13 C12 C11 C10 -0.6(5) . . . . ?
C14 C9 C10 C11 0.4(6) . . . . ?
C4 C3 C2 C7 -0.3(5) . . . . ?
C4 C3 C2 C1 -178.6(3) . . . . ?
C11 C12 C13 C14 1.2(5) . . . . ?
C15 O9 C18 O11 -133(5) . . . . ?
C15 O9 C18 C17 -61.3(10) . . . . ?
C15 O9 C18 C22 132.4(19) . . . . ?
C15 O9 C18 C21 93.7(9) . . . . ?
C15 O9 C18 C19 -8.1(13) . . . . ?
C15 O9 C22 O11 -123(5) . . . . ?
C15 O9 C22 C18 -60(2) . . . . ?
C15 O9 C22 C21 63(2) . . . . ?
C15 O9 C19 O11 -161(5) . . . . ?
C15 O9 C19 C18 156(4) . . . . ?
C15 O9 C19 C16 -117(7) . . . . ?
C15 O9 C19 C20 54(4) . . . . ?
C15 O11 C18 O9 34(3) . . . . ?
C15 O11 C18 C17 -78.2(13) . . . . ?
C15 O11 C18 C22 120.1(19) . . . . ?
C15 O11 C18 C21 81.1(13) . . . . ?
C15 O11 C18 C19 -6.9(11) . . . . ?
C15 O11 C22 O9 37(3) . . . . ?
C15 O11 C22 C18 -70(2) . . . . ?
C15 O11 C22 C21 44(3) . . . . ?
C15 O11 C19 O9 23(6) . . . . ?
C15 O11 C19 C18 147(5) . . . . ?
C15 O11 C19 C16 -122(6) . . . . ?
C15 O11 C19 C20 61(4) . . . . ?
C15 C16 C19 O9 127(7) . . . . ?
C15 C16 C19 O11 141(6) . . . . ?
C15 C16 C19 C18 -174(5) . . . . ?
C15 C16 C19 C20 -42(3) . . . . ?
C15 C19 C20 O12 -172(5) . . . . ?
C17 O10 C16 C15 55.5(11) . . . . ?
C17 O10 C16 C19 44.1(13) . . . . ?
C17 C18 C22 O9 -144(6) . . . . ?
C17 C18 C22 O11 -126(6) . . . . ?
C17 C18 C22 C21 138(4) . . . . ?
C17 C18 C19 O9 130.2(12) . . . . ?
C17 C18 C19 O11 111.4(18) . . . . ?
C17 C18 C19 C15 -165(12) . . . . ?
C17 C18 C19 C16 -0.3(17) . . . . ?
C17 C18 C19 C20 -143.0(19) . . . . ?
C18 O9 C15 O11 49(5) . . . . ?
C18 O9 C15 C16 62.7(11) . . . . ?
C18 O9 C15 C19 25(4) . . . . ?
C18 O9 C15 C20 -83.2(14) . . . . ?
C18 O9 C22 O11 -64(5) . . . . ?
C18 O9 C22 C21 123(3) . . . . ?
C18 O9 C19 O11 43(4) . . . . ?
C18 O9 C19 C15 -156(4) . . . . ?
C18 O9 C19 C16 87(4) . . . . ?
C18 O9 C19 C20 -101.9(16) . . . . ?
C18 O11 C15 O9 -117(5) . . . . ?
C18 O11 C15 C16 76.3(16) . . . . ?
C18 O11 C15 C19 33(5) . . . . ?
C18 O11 C15 C20 -68(2) . . . . ?
C18 O11 C22 O9 107(5) . . . . ?
C18 O11 C22 C21 114(3) . . . . ?
C18 O11 C19 O9 -124(5) . . . . ?
C18 O11 C19 C15 -147(5) . . . . ?
C18 O11 C19 C16 91(3) . . . . ?
C18 O11 C19 C20 -86(2) . . . . ?
C18 C22 C21 O12 8(4) . . . . ?
C18 C19 C20 O12 18(3) . . . . ?
C18 C19 C20 C15 -169(5) . . . . ?
C16 O10 C17 C18 -55.1(11) . . . . ?
C16 C15 C19 O9 -142(4) . . . . ?
C16 C15 C19 O11 -134(5) . . . . ?
C16 C15 C19 C18 166(13) . . . . ?
C16 C15 C19 C20 139.8(19) . . . . ?
C16 C15 C20 O12 -68(4) . . . . ?
C16 C15 C20 C19 -78(4) . . . . ?
C16 C19 C20 O12 -118(3) . . . . ?
C16 C19 C20 C15 54(3) . . . . ?
C22 O9 C15 O11 75(5) . . . . ?
C22 O9 C15 C16 88.9(16) . . . . ?
C22 O9 C15 C19 51(4) . . . . ?
C22 O9 C15 C20 -57.0(18) . . . . ?
C22 O9 C18 O11 94(5) . . . . ?
C22 O9 C18 C17 166(2) . . . . ?
C22 O9 C18 C21 -38.6(17) . . . . ?
C22 O9 C18 C19 -140(2) . . . . ?
C22 O9 C19 O11 63(4) . . . . ?
C22 O9 C19 C15 -137(4) . . . . ?
C22 O9 C19 C18 19.6(12) . . . . ?
C22 O9 C19 C16 106(4) . . . . ?
C22 O9 C19 C20 -82(2) . . . . ?
C22 O11 C15 O9 -84(5) . . . . ?
C22 O11 C15 C16 108(2) . . . . ?
C22 O11 C15 C19 66(5) . . . . ?
C22 O11 C15 C20 -36(3) . . . . ?
C22 O11 C18 O9 -86(5) . . . . ?
C22 O11 C18 C17 162(2) . . . . ?
C22 O11 C18 C21 -39.0(15) . . . . ?
C22 O11 C18 C19 -127(2) . . . . ?
C22 O11 C19 O9 -96(4) . . . . ?
C22 O11 C19 C15 -119(5) . . . . ?
C22 O11 C19 C18 28.2(16) . . . . ?
C22 O11 C19 C16 119(3) . . . . ?
C22 O11 C19 C20 -58(3) . . . . ?
C22 C18 C19 O9 -46(3) . . . . ?
C22 C18 C19 O11 -65(3) . . . . ?
C22 C18 C19 C15 19(13) . . . . ?
C22 C18 C19 C16 -177(3) . . . . ?
C22 C18 C19 C20 41(3) . . . . ?
C26 O15 C27 C28 58(2) . . . . ?
C21 O12 C20 C15 -58(4) . . . . ?
C21 O12 C20 C19 -55(3) . . . . ?
C21 C18 C22 O9 79(3) . . . . ?
C21 C18 C22 O11 96(3) . . . . ?
C21 C18 C19 O9 -75.9(12) . . . . ?
C21 C18 C19 O11 -94.6(17) . . . . ?
C21 C18 C19 C15 -11(12) . . . . ?
C21 C18 C19 C16 153.6(19) . . . . ?
C21 C18 C19 C20 11.0(19) . . . . ?
C28 O14 C25 C26 -63(2) . . . . ?
C27 O15 C26 C25 -62(2) . . . . ?
C19 O9 C15 O11 24(6) . . . . ?
C19 O9 C15 C16 38(4) . . . . ?
C19 O9 C15 C20 -108(4) . . . . ?
C19 O9 C18 O11 -125(5) . . . . ?
C19 O9 C18 C17 -53.2(13) . . . . ?
C19 O9 C18 C22 140(2) . . . . ?
C19 O9 C18 C21 101.8(13) . . . . ?
C19 O9 C22 O11 -107(5) . . . . ?
C19 O9 C22 C18 -43(2) . . . . ?
C19 O9 C22 C21 79(2) . . . . ?
C19 O11 C15 O9 -150(7) . . . . ?
C19 O11 C15 C16 43(5) . . . . ?
C19 O11 C15 C20 -102(5) . . . . ?
C19 O11 C18 O9 41(4) . . . . ?
C19 O11 C18 C17 -71.3(15) . . . . ?
C19 O11 C18 C22 127(2) . . . . ?
C19 O11 C18 C21 88.0(14) . . . . ?
C19 O11 C22 O9 49(4) . . . . ?
C19 O11 C22 C18 -58(3) . . . . ?
C19 O11 C22 C21 56(3) . . . . ?
C19 C15 C16 O10 -34(4) . . . . ?
C19 C15 C20 O12 10(6) . . . . ?
C19 C18 C22 O9 26.8(15) . . . . ?
C19 C18 C22 O11 44.5(15) . . . . ?
C19 C18 C22 C21 -52(4) . . . . ?
C25 O14 C28 C27 60.5(17) . . . . ?
C20 O12 C21 C18 54(2) . . . . ?
C20 O12 C21 C22 52(3) . . . . ?
C20 C15 C16 O10 56(2) . . . . ?
C20 C15 C16 C19 90(5) . . . . ?
C20 C15 C19 O9 78(4) . . . . ?
C20 C15 C19 O11 86(4) . . . . ?
C20 C15 C19 C18 26(13) . . . . ?
C20 C15 C19 C16 -139.8(18) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id CC1_10C_2021_255K
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.868
_vrf_PLAT220_cc1_10c_2021        
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 7.3 Ratio
RESPONSE: This alert arises from the higher thermal parameters of the bridging 
and disordered 1,4-dioxane groups compared with those of the 
copper-oxidobenzoato-hydroxy chains.
;
_vrf_PLAT420_cc1_10c_2021        
;
PROBLEM: D-H Bond Without Acceptor O4 --H . Please Check
RESPONSE: The structure determination clearly shows no H-bonded contacts of 
the H atom bonded to O4.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,4-dioxane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_new_run
_database_code_depnum_ccdc_archive 'CCDC 2128454'
loop_
_audit_author_name
_audit_author_address
'Chris Commons'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
''
''
''
''
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 Cu6 O22, C4 H8 O2'
_chemical_formula_sum            'C44 H52 Cu6 O24'
_chemical_formula_weight         1346.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H26 Cu3 O12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   22.4440(2)
_cell_length_b                   8.06390(10)
_cell_length_c                   27.9872(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.3540(10)
_cell_angle_gamma                90
_cell_volume                     5061.02(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22660
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      75.9020
_cell_measurement_theta_min      2.5970
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    3.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37599
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.533
_diffrn_reflns_theta_min         3.161
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  93.00   0.50    0.05    --   47.45  48.00  61.00   82
  2  ω    143.00 178.00   0.50    0.08    --  105.86  45.00 150.00   70
  3  ω    105.00 176.00   0.50    0.08    --  105.86  45.00 120.00  142
  4  ω     98.00 137.00   0.50    0.08    --  105.86  45.00 150.00   78
  5  ω     92.00 177.00   0.50    0.08    --  105.86  48.00  61.00  170
  6  ω     -9.00  21.00   0.50    0.05    --   47.45 -48.00 -86.00   60
  7  ω     36.00  66.00   0.50    0.08    --  105.86 -77.00-180.00   60
  8  ω     75.00 100.00   0.50    0.08    --  105.86 -77.00   0.00   50
  9  ω     72.00 101.00   0.50    0.08    --  105.86 -77.00  90.00   58
 10  ω     34.00  65.00   0.50    0.08    --  105.86 -77.00  90.00   62
 11  ω     33.00  58.00   0.50    0.08    --  105.86 -61.00  60.00   50
 12  ω     40.00  66.00   0.50    0.08    --  105.86 -77.00   0.00   52
 13  ω     33.00  58.00   0.50    0.08    --  105.86 -61.00 150.00   50
 14  ω     42.00  67.00   0.50    0.08    --  105.86 -61.00   0.00   50
 15  ω     43.00  69.00   0.50    0.08    --  105.86 -61.00 -60.00   52
 16  ω     43.00  68.00   0.50    0.08    --  105.86 -61.00 -90.00   50
 17  ω     34.00  69.00   0.50    0.08    --  105.86 -61.00-180.00   70
 18  ω     39.00  64.00   0.50    0.08    --  105.86 -94.00 -60.00   50
 19  ω    -50.00  24.00   0.50    0.05    --  -47.45  48.00  61.00  148
 20  ω    -26.00  27.00   0.50    0.05    --  -47.45  19.00-150.00  106
 21  ω     81.00 106.00   0.50    0.08    --  105.86 -94.00 -60.00   50
 22  ω    -37.00 -11.00   0.50    0.08    --  -86.25  30.00-150.00   52
 23  ω    -51.00 -26.00   0.50    0.08    --  -86.25  45.00-180.00   50
 24  ω    -51.00 -19.00   0.50    0.08    --  -86.25  45.00-120.00   64
 25  ω    -50.00 -16.00   0.50    0.08    --  -86.25  45.00 -90.00   68
 26  ω    -55.00 -30.00   0.50    0.08    --  -86.25  48.00  61.00   50
 27  ω    -51.00 -26.00   0.50    0.08    --  -86.25  45.00  30.00   50
 28  ω   -120.00 -46.00   0.50    0.05    --  -47.45 -48.00 -86.00  148
 29  ω   -140.00-115.00   0.50    0.08    --  -86.25 -48.00 -86.00   50
 30  ω   -117.00 -75.00   0.50    0.05    --  -47.45-125.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0419697000
_diffrn_orient_matrix_UB_12      0.1103834000
_diffrn_orient_matrix_UB_13      -0.0284130000
_diffrn_orient_matrix_UB_21      0.0495938000
_diffrn_orient_matrix_UB_22      -0.0242576000
_diffrn_orient_matrix_UB_23      0.0390741000
_diffrn_orient_matrix_UB_31      0.0222979000
_diffrn_orient_matrix_UB_32      -0.1540702000
_diffrn_orient_matrix_UB_33      -0.0264721000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9508
_reflns_number_total             10168
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.000060(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         10168
_refine_ls_number_restraints     263
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+6.9778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1156
_refine_special_details          
'The dioxane bridging Cu4 and Cu5 is disordered; the minor component of the disorder is in Part -1 to suppress bonds to symmetry-related atoms.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O4-H4 = O13-H13 = O9-H9 = O5-H5
 0.85 with sigma of 0.02
 O21-C37_$1 = O21-C36_$1 = O20-C38 = O20-C35
 1.43 with sigma of 0.02
 C41-C42
 1.51 with sigma of 0.02
 C38-C37 = C35-C36 = C40-C39
 1.51 with sigma of 0.02
 C49-O26 = C49-C50 = O23-C40 = O23-C41
 1.43 with sigma of 0.02
 O23-C40 = O23-C41 = O22_$1-C39 = O22_$1-C42
 1.43 with sigma of 0.02
 C51-C52 = C50-C49
 1.51 with sigma of 0.02
 O24-C48 = O24-C45 = O25-C46 = O25-C47
 1.43 with sigma of 0.02
 C47-C48 = C45-C46
 1.51 with sigma of 0.02
 C42-C41 \\sim C40-C39
 with sigma of 0.02
 O24-C48 \\sim O26-C52
 with sigma of 0.02
 O25-C48 \\sim O27-C52
 with sigma of 0.04
 O24-C45 \\sim O26-C49
 with sigma of 0.02
 O25-C46 \\sim O25-C47 \\sim O27-C50 \\sim O27-C51
 with sigma of 0.02
 C48-C45 \\sim C52-C49
 with sigma of 0.04
 C48-C47 \\sim C52-C51
 with sigma of 0.02
 O24-C46 \\sim O26-C50
 with sigma of 0.04
 O24-C47 \\sim O26-C51
 with sigma of 0.04
 O25-C45 \\sim O27-C49
 with sigma of 0.04
 C46-C45 \\sim C50-C49
 with sigma of 0.02
 C46-C47 \\sim C50-C51
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C37 \\sim C41: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
O26 \\sim C39 \\sim C40: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 2A
O21 \\sim O23 \\sim C39 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C51 \\sim C52: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Rigid body (RIGU) restrains
 O22, O23, C37, C39, C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O23, C39, C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O20, O22, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O21, O23, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O26, O27, C49, C50, C51, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
 O24, O25, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O17, O18, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(O26)=Sof(O27)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=1-FVAR(1)
 Sof(O24)=Sof(O25)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(1)
 Sof(O21)=Sof(O23)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=1-FVAR(2)
 Sof(O20)=Sof(O22)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
  C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C52(H52A,H52B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C6(H6), C7(H7), C10(H10), C13(H13A), C14(H14), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27833(2) 0.42886(4) 0.29824(2) 0.01175(10) Uani 1 1 d . . . . .
Cu2 Cu 0.37610(2) 0.23622(4) 0.37356(2) 0.01234(10) Uani 1 1 d . . . . .
Cu3 Cu 0.47625(2) 0.11340(5) 0.46072(2) 0.01251(10) Uani 1 1 d . . . . .
Cu4 Cu 0.77481(2) 0.59266(5) 0.29255(2) 0.01265(10) Uani 1 1 d . . . . .
Cu5 Cu 0.87430(2) 0.79559(5) 0.36724(2) 0.01214(10) Uani 1 1 d . . . . .
Cu6 Cu 0.97419(2) 0.92589(4) 0.45394(2) 0.01140(10) Uani 1 1 d . . . . .
O1 O 0.23662(8) 0.3527(2) 0.35309(6) 0.0192(4) Uani 1 1 d . . . . .
O2 O 0.29576(7) 0.1624(2) 0.39000(6) 0.0169(4) Uani 1 1 d . . . . .
O3 O 0.05020(7) 0.0007(2) 0.48297(6) 0.0120(3) Uani 1 1 d . . . . .
O4 O 0.34840(7) 0.3073(2) 0.31187(6) 0.0180(4) Uani 1 1 d D . . . .
H4 H 0.3783(12) 0.344(5) 0.2987(13) 0.038(10) Uiso 1 1 d D . . . .
O5 O 0.40068(7) 0.1872(3) 0.43768(7) 0.0218(4) Uani 1 1 d D . . . .
H5 H 0.3707(11) 0.161(4) 0.4532(11) 0.032(9) Uiso 1 1 d D . . . .
O6 O 0.45331(7) 0.3338(2) 0.35770(6) 0.0176(4) Uani 1 1 d . . . . .
O7 O 0.51763(7) 0.1975(3) 0.40720(7) 0.0234(4) Uani 1 1 d . . . . .
O8 O 0.70240(7) 0.4889(2) 0.26737(6) 0.0146(3) Uani 1 1 d . . . . .
O9 O 0.84777(7) 0.6918(3) 0.30982(7) 0.0211(4) Uani 1 1 d D . . . .
H9 H 0.8770(12) 0.652(4) 0.2969(12) 0.032(9) Uiso 1 1 d D . . . .
O10 O 0.79283(7) 0.8628(2) 0.38339(6) 0.0178(4) Uani 1 1 d . . . . .
O11 O 0.73045(8) 0.6901(3) 0.34304(7) 0.0238(4) Uani 1 1 d . . . . .
O12 O 0.55137(7) 1.0137(2) 0.48436(6) 0.0119(3) Uani 1 1 d . . . . .
O13 O 0.89740(7) 0.8866(3) 0.42729(6) 0.0236(4) Uani 1 1 d D . . . .
H13 H 0.8686(13) 0.915(5) 0.4433(12) 0.044(11) Uiso 1 1 d D . . . .
O14 O 1.01291(7) 0.8828(2) 0.39487(6) 0.0191(4) Uani 1 1 d . . . . .
O15 O 0.95339(7) 0.6969(2) 0.35621(6) 0.0155(4) Uani 1 1 d . . . . .
O16 O 1.20549(7) 0.5316(2) 0.27285(6) 0.0156(4) Uani 1 1 d . . . . .
O17 O 0.40705(9) -0.0322(3) 0.34159(8) 0.0323(5) Uani 1 1 d . . . . .
O18 O 0.32911(9) -0.3032(3) 0.32210(7) 0.0285(4) Uani 1 1 d . . . . .
O19 O 0.49411(8) 0.3334(2) 0.51470(7) 0.0210(4) Uani 1 1 d . . . . .
O20 O 0.82324(10) 0.3174(3) 0.31671(8) 0.0296(6) Uani 0.897(3) 1 d D . P A 1
O21 O 0.903(2) 1.037(7) 0.3318(16) 0.044(6) Uani 0.103(3) 1 d . U P A -1
O22 O 0.8998(2) 0.0386(6) 0.31907(11) 0.0291(9) Uani 0.897(3) 1 d . . P A 1
O23 O 0.9851(11) 1.206(3) 0.2670(8) 0.051(5) Uani 0.103(3) 1 d D U P A -1
O24 O 0.80782(11) 0.3765(3) 0.47732(9) 0.0291(7) Uani 0.817(5) 1 d D . P B 1
O25 O 0.70001(13) 0.5199(5) 0.50684(13) 0.0493(9) Uani 0.817(5) 1 d D . P B 1
O26 O 0.7964(6) 0.515(2) 0.4589(7) 0.056(5) Uani 0.183(5) 1 d D . P B 2
O27 O 0.6944(5) 0.3981(19) 0.5086(5) 0.043(4) Uani 0.183(5) 1 d D . P B 2
O28 O 0.98971(8) 0.6601(2) 0.48182(8) 0.0262(4) Uani 1 1 d . . . . .
C1 C 0.24628(10) 0.2326(3) 0.38154(8) 0.0143(5) Uani 1 1 d . . . . .
C2 C 0.19446(10) 0.1713(3) 0.40810(8) 0.0140(5) Uani 1 1 d . . . . .
C3 C 0.20242(10) 0.0539(3) 0.44458(8) 0.0133(5) Uani 1 1 d . . . . .
H3 H 0.241166 0.011367 0.452061 0.016 Uiso 1 1 calc R U . . .
C4 C 0.15430(10) -0.0015(3) 0.47006(8) 0.0133(5) Uani 1 1 d . . . . .
H4A H 0.160484 -0.080673 0.494913 0.016 Uiso 1 1 calc R U . . .
C5 C 0.09697(10) 0.0587(3) 0.45928(8) 0.0124(5) Uani 1 1 d . . . . .
C6 C 0.08894(10) 0.1782(3) 0.42295(9) 0.0157(5) Uani 1 1 d . . . . .
H6 H 0.050246 0.221472 0.415711 0.019 Uiso 1 1 calc R U . . .
C7 C 0.13687(11) 0.2335(3) 0.39762(9) 0.0166(5) Uani 1 1 d . . . . .
H7 H 0.130784 0.313777 0.373061 0.020 Uiso 1 1 calc R U . . .
C8 C 0.50482(10) 0.2866(3) 0.37131(9) 0.0153(5) Uani 1 1 d . . . . .
C9 C 0.55641(10) 0.3429(3) 0.34354(8) 0.0154(5) Uani 1 1 d . . . . .
C10 C 0.61370(11) 0.2858(4) 0.35648(10) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.619326 0.212972 0.382967 0.029 Uiso 1 1 calc R U . . .
C11 C 1.05654(10) 0.6991(3) 0.34170(8) 0.0150(5) Uani 1 1 d . . . . .
C12 C 0.65483(10) 0.4415(3) 0.29201(8) 0.0135(5) Uani 1 1 d . . . . .
C13 C 0.59796(11) 0.4993(3) 0.27931(9) 0.0166(5) Uani 1 1 d . . . . .
H13A H 0.592395 0.573153 0.253064 0.020 Uiso 1 1 calc R U . . .
C14 C 0.54917(10) 0.4493(3) 0.30489(9) 0.0157(5) Uani 1 1 d . . . . .
H14 H 0.510472 0.488725 0.295731 0.019 Uiso 1 1 calc R U . . .
C15 C 0.74237(10) 0.8019(3) 0.37367(9) 0.0154(5) Uani 1 1 d . . . . .
C16 C 0.69154(10) 0.8634(3) 0.40171(9) 0.0156(5) Uani 1 1 d . . . . .
C17 C 0.63255(11) 0.8213(3) 0.38808(9) 0.0188(5) Uani 1 1 d . . . . .
H17 H 0.624745 0.757029 0.360077 0.023 Uiso 1 1 calc R U . . .
C18 C 0.58572(11) 0.8728(3) 0.41509(9) 0.0183(5) Uani 1 1 d . . . . .
H18 H 0.545973 0.845123 0.405169 0.022 Uiso 1 1 calc R U . . .
C19 C 0.59640(10) 0.9655(3) 0.45701(8) 0.0122(4) Uani 1 1 d . . . . .
C20 C 0.65498(10) 1.0086(3) 0.47028(8) 0.0141(5) Uani 1 1 d . . . . .
H20 H 0.662839 1.072425 0.498371 0.017 Uiso 1 1 calc R U . . .
C21 C 0.70206(10) 0.9588(3) 0.44265(8) 0.0138(5) Uani 1 1 d . . . . .
H21 H 0.741681 0.990192 0.451837 0.017 Uiso 1 1 calc R U . . .
C22 C 1.00339(10) 0.7639(3) 0.36612(8) 0.0144(5) Uani 1 1 d . . . . .
C23 C 0.66225(11) 0.3346(4) 0.33096(10) 0.0241(6) Uani 1 1 d . . . . .
H23 H 0.700929 0.295023 0.340061 0.029 Uiso 1 1 calc R U . . .
C24 C 1.05093(11) 0.5774(3) 0.30634(9) 0.0156(5) Uani 1 1 d . . . . .
H24 H 1.012712 0.533654 0.297643 0.019 Uiso 1 1 calc R U . . .
C25 C 1.10102(10) 0.5198(3) 0.28374(9) 0.0156(5) Uani 1 1 d . . . . .
H25 H 1.096803 0.436571 0.259811 0.019 Uiso 1 1 calc R U . . .
C26 C 1.15741(11) 0.5835(3) 0.29603(9) 0.0151(5) Uani 1 1 d . . . . .
C27 C 1.16324(11) 0.7037(4) 0.33207(9) 0.0204(5) Uani 1 1 d . . . . .
H27 H 1.201513 0.746311 0.341135 0.025 Uiso 1 1 calc R U . . .
C28 C 1.11327(11) 0.7604(4) 0.35450(9) 0.0196(5) Uani 1 1 d . . . . .
H28 H 1.117591 0.841997 0.378882 0.024 Uiso 1 1 calc R U . . .
C29 C 0.41050(15) -0.1806(4) 0.36961(14) 0.0406(8) Uani 1 1 d . . . . .
H29A H 0.423831 -0.153145 0.402830 0.049 Uiso 1 1 calc R U . . .
H29B H 0.440094 -0.256932 0.356276 0.049 Uiso 1 1 calc R U . . .
C30 C 0.35066(15) -0.2639(4) 0.36961(11) 0.0319(7) Uani 1 1 d . . . . .
H30A H 0.353859 -0.366955 0.388757 0.038 Uiso 1 1 calc R U . . .
H30B H 0.321808 -0.189760 0.384813 0.038 Uiso 1 1 calc R U . . .
C31 C 0.32676(15) -0.1549(4) 0.29378(11) 0.0338(7) Uani 1 1 d . . . . .
H31A H 0.297119 -0.077732 0.306675 0.041 Uiso 1 1 calc R U . . .
H31B H 0.313786 -0.182855 0.260518 0.041 Uiso 1 1 calc R U . . .
C32 C 0.38698(17) -0.0712(4) 0.29393(13) 0.0405(8) Uani 1 1 d . . . . .
H32A H 0.416135 -0.145607 0.279188 0.049 Uiso 1 1 calc R U . . .
H32B H 0.384106 0.031698 0.274689 0.049 Uiso 1 1 calc R U . . .
C33 C 0.44643(11) 0.4513(3) 0.51988(10) 0.0222(5) Uani 1 1 d . . . . .
H33A H 0.449979 0.502845 0.551979 0.027 Uiso 1 1 calc R U . . .
H33B H 0.407558 0.393398 0.516943 0.027 Uiso 1 1 calc R U . . .
C34 C 0.55097(11) 0.4166(3) 0.51781(10) 0.0224(5) Uani 1 1 d . . . . .
H34A H 0.583305 0.335134 0.513495 0.027 Uiso 1 1 calc R U . . .
H34B H 0.557017 0.467380 0.549850 0.027 Uiso 1 1 calc R U . . .
C35 C 0.80885(18) 0.1653(4) 0.29210(14) 0.0384(9) Uani 0.897(3) 1 d D . P A 1
H35A H 0.783885 0.190086 0.262997 0.046 Uiso 0.897(3) 1 calc R U P A 1
H35B H 0.785424 0.093468 0.313022 0.046 Uiso 0.897(3) 1 calc R U P A 1
C36 C 0.8639(2) 0.0746(5) 0.27828(14) 0.0433(10) Uani 0.897(3) 1 d D . P A 1
H36A H 0.852463 -0.029681 0.261639 0.052 Uiso 0.897(3) 1 calc R U P A 1
H36B H 0.886445 0.143709 0.256047 0.052 Uiso 0.897(3) 1 calc R U P A 1
C37 C 0.9160(2) 0.1909(9) 0.3432(3) 0.0378(11) Uani 0.897(3) 1 d D . P A 1
H37A H 0.938993 0.261689 0.321631 0.045 Uiso 0.897(3) 1 calc R U P A 1
H37B H 0.941800 0.165915 0.371845 0.045 Uiso 0.897(3) 1 calc R U P A 1
C38 C 0.86131(16) 0.2829(4) 0.35793(12) 0.0314(8) Uani 0.897(3) 1 d D . P A 1
H38A H 0.839496 0.214977 0.380950 0.038 Uiso 0.897(3) 1 calc R U P A 1
H38B H 0.873214 0.388034 0.373872 0.038 Uiso 0.897(3) 1 calc R U P A 1
C39 C 0.9013(14) 1.022(5) 0.2677(13) 0.047(6) Uani 0.103(3) 1 d D U P A -1
H39A H 0.887016 0.910662 0.257723 0.057 Uiso 0.103(3) 1 calc R U P A -1
H39B H 0.873086 1.105175 0.253808 0.057 Uiso 0.103(3) 1 calc R U P A -1
C40 C 0.9622(14) 1.051(3) 0.2489(13) 0.052(5) Uani 0.103(3) 1 d D U P A -1
H40A H 0.989293 0.959900 0.259042 0.062 Uiso 0.103(3) 1 calc R U P A -1
H40B H 0.959739 1.054261 0.213497 0.062 Uiso 0.103(3) 1 calc R U P A -1
C41 C 0.9911(15) 1.193(4) 0.3177(8) 0.052(5) Uani 0.103(3) 1 d D U P A -1
H41A H 1.012418 1.291353 0.330669 0.062 Uiso 0.103(3) 1 calc R U P A -1
H41B H 1.015270 1.093498 0.326324 0.062 Uiso 0.103(3) 1 calc R U P A -1
C42 C 0.9311(19) 1.179(9) 0.340(2) 0.047(6) Uani 0.103(3) 1 d D U P A -1
H42A H 0.936785 1.194809 0.374944 0.056 Uiso 0.103(3) 1 calc R U P A -1
H42B H 0.905460 1.270869 0.327574 0.056 Uiso 0.103(3) 1 calc R U P A -1
C43 C 0.94678(12) 0.5292(4) 0.47412(12) 0.0297(6) Uani 1 1 d . . . . .
H43A H 0.954161 0.472127 0.443619 0.036 Uiso 1 1 calc R U . . .
H43B H 0.906102 0.576858 0.471831 0.036 Uiso 1 1 calc R U . . .
C44 C 1.04890(11) 0.5920(4) 0.48588(11) 0.0266(6) Uani 1 1 d . . . . .
H44A H 1.078155 0.682355 0.491762 0.032 Uiso 1 1 calc R U . . .
H44B H 1.058398 0.536296 0.455599 0.032 Uiso 1 1 calc R U . . .
C45 C 0.7713(2) 0.4764(7) 0.44588(18) 0.0381(12) Uani 0.817(5) 1 d D . P B 1
H45A H 0.775243 0.438066 0.412540 0.046 Uiso 0.817(5) 1 calc R U P B 1
H45B H 0.784876 0.593084 0.447868 0.046 Uiso 0.817(5) 1 calc R U P B 1
C46 C 0.7066(2) 0.4657(9) 0.4591(2) 0.0412(16) Uani 0.817(5) 1 d D . P B 1
H46A H 0.681866 0.535691 0.437006 0.049 Uiso 0.817(5) 1 calc R U P B 1
H46B H 0.692580 0.349783 0.455719 0.049 Uiso 0.817(5) 1 calc R U P B 1
C47 C 0.73749(19) 0.4239(7) 0.53817(16) 0.0409(11) Uani 0.817(5) 1 d D . P B 1
H47A H 0.724383 0.306750 0.536925 0.049 Uiso 0.817(5) 1 calc R U P B 1
H47B H 0.733764 0.464039 0.571352 0.049 Uiso 0.817(5) 1 calc R U P B 1
C48 C 0.80128(17) 0.4343(6) 0.52506(15) 0.0304(9) Uani 0.817(5) 1 d D . P B 1
H48A H 0.815130 0.550595 0.527723 0.037 Uiso 0.817(5) 1 calc R U P B 1
H48B H 0.826199 0.366104 0.547492 0.037 Uiso 0.817(5) 1 calc R U P B 1
C49 C 0.7548(8) 0.398(3) 0.4383(7) 0.050(6) Uani 0.183(5) 1 d D . P B 2
H49A H 0.768936 0.283911 0.445184 0.060 Uiso 0.183(5) 1 calc R U P B 2
H49B H 0.752116 0.412636 0.403117 0.060 Uiso 0.183(5) 1 calc R U P B 2
C50 C 0.6948(9) 0.422(4) 0.4581(6) 0.038(6) Uani 0.183(5) 1 d D . P B 2
H50A H 0.680717 0.535807 0.450454 0.046 Uiso 0.183(5) 1 calc R U P B 2
H50B H 0.666415 0.343326 0.442330 0.046 Uiso 0.183(5) 1 calc R U P B 2
C51 C 0.7340(7) 0.520(3) 0.5279(8) 0.047(4) Uani 0.183(5) 1 d D U P B 2
H51A H 0.735953 0.510528 0.563211 0.057 Uiso 0.183(5) 1 calc R U P B 2
H51B H 0.718273 0.631454 0.519568 0.057 Uiso 0.183(5) 1 calc R U P B 2
C52 C 0.7962(7) 0.503(3) 0.5097(7) 0.047(5) Uani 0.183(5) 1 d D U P B 2
H52A H 0.821875 0.591609 0.523956 0.056 Uiso 0.183(5) 1 calc R U P B 2
H52B H 0.813120 0.394990 0.519901 0.056 Uiso 0.183(5) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9309(17) . ?
Cu1 O4 1.8787(17) . ?
Cu1 O8 1.9644(16) 2_655 ?
Cu1 O16 1.9411(17) 1_455 ?
Cu2 O2 1.9712(16) . ?
Cu2 O4 1.8996(18) . ?
Cu2 O5 1.8972(18) . ?
Cu2 O6 1.9702(17) . ?
Cu2 O17 2.453(2) . ?
Cu3 Cu3 3.0205(7) 3_656 ?
Cu3 O5 1.8859(18) . ?
Cu3 O7 1.9184(17) . ?
Cu3 O12 1.9686(16) 3_666 ?
Cu3 O12 1.9584(16) 1_545 ?
Cu3 O19 2.3539(19) . ?
Cu4 O8 1.9350(17) . ?
Cu4 O9 1.8678(18) . ?
Cu4 O11 1.9288(17) . ?
Cu4 O16 1.9636(16) 2_755 ?
Cu4 O20 2.550(2) . ?
Cu5 O9 1.8868(18) . ?
Cu5 O10 1.9770(16) . ?
Cu5 O13 1.8867(18) . ?
Cu5 O15 1.9811(16) . ?
Cu5 O21 2.29(5) . ?
Cu6 Cu6 3.0288(7) 3_776 ?
Cu6 O3 1.9615(16) 3_666 ?
Cu6 O3 1.9547(16) 1_665 ?
Cu6 O13 1.8765(18) . ?
Cu6 O14 1.9307(17) . ?
Cu6 O28 2.3028(19) . ?
O1 C1 1.267(3) . ?
O2 C1 1.260(3) . ?
O3 C5 1.348(3) . ?
O4 H4 0.833(18) . ?
O5 H5 0.843(18) . ?
O6 C8 1.261(3) . ?
O7 C8 1.259(3) . ?
O8 C12 1.350(3) . ?
O9 H9 0.826(18) . ?
O10 C15 1.254(3) . ?
O11 C15 1.265(3) . ?
O12 C19 1.350(3) . ?
O13 H13 0.832(18) . ?
O14 C22 1.264(3) . ?
O15 C22 1.266(3) . ?
O16 C26 1.349(3) . ?
O17 C29 1.431(4) . ?
O17 C32 1.425(4) . ?
O18 C30 1.432(3) . ?
O18 C31 1.434(4) . ?
O19 C33 1.443(3) . ?
O19 C34 1.441(3) . ?
O20 C35 1.437(4) . ?
O20 C38 1.434(4) . ?
O21 C39 1.80(6) . ?
O21 C42 1.33(9) . ?
O22 C36 1.401(5) . ?
O22 C37 1.441(9) . ?
O23 C40 1.430(14) . ?
O23 C41 1.423(14) . ?
O24 C45 1.426(5) . ?
O24 C48 1.428(4) . ?
O25 C46 1.420(6) . ?
O25 C47 1.419(6) . ?
O26 C49 1.432(13) . ?
O26 C52 1.424(17) . ?
O27 C50 1.428(15) . ?
O27 C51 1.418(14) . ?
O28 C43 1.439(3) . ?
O28 C44 1.438(3) . ?
C1 C2 1.490(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.406(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.397(3) . ?
C5 C6 1.407(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.491(3) . ?
C9 C10 1.399(3) . ?
C9 C14 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C23 1.384(4) . ?
C11 C22 1.493(3) . ?
C11 C24 1.395(3) . ?
C11 C28 1.399(3) . ?
C12 C13 1.391(3) . ?
C12 C23 1.394(4) . ?
C13 H13A 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.496(3) . ?
C16 C17 1.404(3) . ?
C16 C21 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(3) . ?
C19 C20 1.395(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C21 H21 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(3) . ?
C26 C27 1.401(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.502(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.511(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.502(4) 3_666 ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.499(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.507(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.503(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.510(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.487(4) 3_766 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.516(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.495(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.491(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.511(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 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
O1 Cu1 O8 162.58(8) . 2_655 ?
O1 Cu1 O16 89.90(7) . 1_455 ?
O4 Cu1 O1 95.84(7) . . ?
O4 Cu1 O8 95.95(7) . 2_655 ?
O4 Cu1 O16 169.17(8) . 1_455 ?
O16 Cu1 O8 76.53(7) 1_455 2_655 ?
O2 Cu2 O17 95.40(7) . . ?
O4 Cu2 O2 92.00(7) . . ?
O4 Cu2 O6 86.15(7) . . ?
O4 Cu2 O17 91.25(8) . . ?
O5 Cu2 O2 87.11(7) . . ?
O5 Cu2 O4 173.84(8) . . ?
O5 Cu2 O6 94.13(7) . . ?
O5 Cu2 O17 94.90(8) . . ?
O6 Cu2 O2 174.05(7) . . ?
O6 Cu2 O17 90.30(7) . . ?
O5 Cu3 Cu3 136.52(6) . 3_656 ?
O5 Cu3 O7 94.52(8) . . ?
O5 Cu3 O12 97.11(7) . 3_666 ?
O5 Cu3 O12 174.13(8) . 1_545 ?
O5 Cu3 O19 96.24(8) . . ?
O7 Cu3 Cu3 127.93(6) . 3_656 ?
O7 Cu3 O12 88.36(7) . 1_545 ?
O7 Cu3 O12 166.34(8) . 3_666 ?
O7 Cu3 O19 99.18(8) . . ?
O12 Cu3 Cu3 39.84(5) 1_545 3_656 ?
O12 Cu3 Cu3 39.60(5) 3_666 3_656 ?
O12 Cu3 O12 79.44(7) 1_545 3_666 ?
O12 Cu3 O19 86.67(7) 3_666 . ?
O12 Cu3 O19 88.34(7) 1_545 . ?
O19 Cu3 Cu3 86.76(5) . 3_656 ?
O8 Cu4 O16 76.69(7) . 2_755 ?
O8 Cu4 O20 93.59(8) . . ?
O9 Cu4 O8 173.51(7) . . ?
O9 Cu4 O11 96.29(8) . . ?
O9 Cu4 O16 96.89(7) . 2_755 ?
O9 Cu4 O20 86.80(8) . . ?
O11 Cu4 O8 89.54(7) . . ?
O11 Cu4 O16 158.10(8) . 2_755 ?
O11 Cu4 O20 112.80(9) . . ?
O16 Cu4 O20 85.35(8) 2_755 . ?
O9 Cu5 O10 93.08(7) . . ?
O9 Cu5 O13 175.44(9) . . ?
O9 Cu5 O15 86.70(7) . . ?
O9 Cu5 O21 95.3(11) . . ?
O10 Cu5 O15 171.38(8) . . ?
O10 Cu5 O21 98.3(15) . . ?
O13 Cu5 O10 85.00(7) . . ?
O13 Cu5 O15 94.58(7) . . ?
O13 Cu5 O21 89.1(11) . . ?
O15 Cu5 O21 90.3(15) . . ?
O3 Cu6 Cu6 39.26(5) 3_666 3_776 ?
O3 Cu6 Cu6 39.42(5) 1_665 3_776 ?
O3 Cu6 O3 78.68(7) 1_665 3_666 ?
O3 Cu6 O28 91.13(7) 3_666 . ?
O3 Cu6 O28 91.66(7) 1_665 . ?
O13 Cu6 Cu6 135.89(6) . 3_776 ?
O13 Cu6 O3 97.07(7) . 3_666 ?
O13 Cu6 O3 171.50(8) . 1_665 ?
O13 Cu6 O14 93.88(8) . . ?
O13 Cu6 O28 95.81(8) . . ?
O14 Cu6 Cu6 129.06(5) . 3_776 ?
O14 Cu6 O3 167.77(7) . 3_666 ?
O14 Cu6 O3 89.75(7) . 1_665 ?
O14 Cu6 O28 93.17(8) . . ?
O28 Cu6 Cu6 91.81(5) . 3_776 ?
C1 O1 Cu1 131.82(16) . . ?
C1 O2 Cu2 128.91(16) . . ?
Cu6 O3 Cu6 101.32(7) 1_445 3_666 ?
C5 O3 Cu6 125.91(14) . 1_445 ?
C5 O3 Cu6 126.14(14) . 3_666 ?
Cu1 O4 Cu2 125.59(9) . . ?
Cu1 O4 H4 114(3) . . ?
Cu2 O4 H4 106(3) . . ?
Cu2 O5 H5 109(2) . . ?
Cu3 O5 Cu2 127.71(9) . . ?
Cu3 O5 H5 118(2) . . ?
C8 O6 Cu2 127.99(17) . . ?
C8 O7 Cu3 136.30(16) . . ?
Cu4 O8 Cu1 103.48(7) . 2_655 ?
C12 O8 Cu1 128.10(15) . 2_655 ?
C12 O8 Cu4 127.33(14) . . ?
Cu4 O9 Cu5 130.76(10) . . ?
Cu4 O9 H9 115(3) . . ?
Cu5 O9 H9 108(3) . . ?
C15 O10 Cu5 132.74(17) . . ?
C15 O11 Cu4 133.29(16) . . ?
Cu3 O12 Cu3 100.56(7) 1_565 3_666 ?
C19 O12 Cu3 124.06(15) . 3_666 ?
C19 O12 Cu3 125.51(14) . 1_565 ?
Cu5 O13 H13 113(3) . . ?
Cu6 O13 Cu5 129.34(9) . . ?
Cu6 O13 H13 117(3) . . ?
C22 O14 Cu6 127.68(16) . . ?
C22 O15 Cu5 125.91(16) . . ?
Cu1 O16 Cu4 103.29(7) 1_655 2_755 ?
C26 O16 Cu1 129.42(15) . 1_655 ?
C26 O16 Cu4 125.86(15) . 2_755 ?
C29 O17 Cu2 123.2(2) . . ?
C32 O17 Cu2 116.92(19) . . ?
C32 O17 C29 109.6(2) . . ?
C30 O18 C31 109.4(2) . . ?
C33 O19 Cu3 116.98(15) . . ?
C34 O19 Cu3 121.11(15) . . ?
C34 O19 C33 110.22(19) . . ?
C35 O20 Cu4 122.07(19) . . ?
C38 O20 Cu4 128.00(19) . . ?
C38 O20 C35 109.5(2) . . ?
C39 O21 Cu5 113(3) . . ?
C42 O21 Cu5 143(4) . . ?
C42 O21 C39 103(4) . . ?
C36 O22 Cu5 118.2(3) . 1_545 ?
C36 O22 C37 109.3(4) . . ?
C37 O22 Cu5 118.8(3) . 1_545 ?
C41 O23 C40 108(2) . . ?
C45 O24 C48 108.4(3) . . ?
C47 O25 C46 109.4(4) . . ?
C52 O26 C49 109.3(15) . . ?
C51 O27 C50 104.7(16) . . ?
C43 O28 Cu6 122.72(16) . . ?
C44 O28 Cu6 120.58(16) . . ?
C44 O28 C43 110.0(2) . . ?
O1 C1 C2 116.7(2) . . ?
O2 C1 O1 126.0(2) . . ?
O2 C1 C2 117.2(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C7 118.9(2) . . ?
C7 C2 C1 120.5(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4A 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C5 C4 H4A 119.8 . . ?
O3 C5 C4 120.1(2) . . ?
O3 C5 C6 120.9(2) . . ?
C4 C5 C6 118.9(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.8 . . ?
O6 C8 C9 118.2(2) . . ?
O7 C8 O6 126.1(2) . . ?
O7 C8 C9 115.6(2) . . ?
C10 C9 C8 119.3(2) . . ?
C14 C9 C8 121.8(2) . . ?
C14 C9 C10 118.9(2) . . ?
C9 C10 H10 119.8 . . ?
C23 C10 C9 120.5(2) . . ?
C23 C10 H10 119.8 . . ?
C24 C11 C22 121.3(2) . . ?
C24 C11 C28 119.0(2) . . ?
C28 C11 C22 119.7(2) . . ?
O8 C12 C13 120.8(2) . . ?
O8 C12 C23 120.2(2) . . ?
C13 C12 C23 119.1(2) . . ?
C12 C13 H13A 119.8 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13A 119.8 . . ?
C9 C14 C13 120.7(2) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
O10 C15 O11 126.2(2) . . ?
O10 C15 C16 117.2(2) . . ?
O11 C15 C16 116.6(2) . . ?
C17 C16 C15 120.5(2) . . ?
C21 C16 C15 120.5(2) . . ?
C21 C16 C17 118.9(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
O12 C19 C18 121.4(2) . . ?
O12 C19 C20 119.8(2) . . ?
C20 C19 C18 118.8(2) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 120.6(2) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
O14 C22 O15 126.0(2) . . ?
O14 C22 C11 116.1(2) . . ?
O15 C22 C11 117.9(2) . . ?
C10 C23 C12 120.5(2) . . ?
C10 C23 H23 119.7 . . ?
C12 C23 H23 119.7 . . ?
C11 C24 H24 119.8 . . ?
C25 C24 C11 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
O16 C26 C25 120.2(2) . . ?
O16 C26 C27 120.6(2) . . ?
C25 C26 C27 119.3(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C11 C28 H28 119.6 . . ?
C27 C28 C11 120.8(2) . . ?
C27 C28 H28 119.6 . . ?
O17 C29 H29A 109.6 . . ?
O17 C29 H29B 109.6 . . ?
O17 C29 C30 110.2(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
O18 C30 C29 111.5(3) . . ?
O18 C30 H30A 109.3 . . ?
O18 C30 H30B 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
O18 C31 H31A 109.4 . . ?
O18 C31 H31B 109.4 . . ?
O18 C31 C32 111.0(3) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
O17 C32 C31 110.5(3) . . ?
O17 C32 H32A 109.6 . . ?
O17 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
O19 C33 H33A 109.6 . . ?
O19 C33 H33B 109.6 . . ?
O19 C33 C34 110.3(2) . 3_666 ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.6 3_666 . ?
C34 C33 H33B 109.6 3_666 . ?
O19 C34 C33 110.3(2) . 3_666 ?
O19 C34 H34A 109.6 . . ?
O19 C34 H34B 109.6 . . ?
C33 C34 H34A 109.6 3_666 . ?
C33 C34 H34B 109.6 3_666 . ?
H34A C34 H34B 108.1 . . ?
O20 C35 H35A 109.3 . . ?
O20 C35 H35B 109.3 . . ?
O20 C35 C36 111.6(3) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
O22 C36 C35 110.1(3) . . ?
O22 C36 H36A 109.6 . . ?
O22 C36 H36B 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
O22 C37 H37A 109.5 . . ?
O22 C37 H37B 109.5 . . ?
O22 C37 C38 110.7(4) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
O20 C38 C37 109.9(4) . . ?
O20 C38 H38A 109.7 . . ?
O20 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O21 C39 H39A 109.4 . . ?
O21 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 O21 111(3) . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
O23 C40 C39 109(3) . . ?
O23 C40 H40A 109.8 . . ?
O23 C40 H40B 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O23 C41 H41A 109.3 . . ?
O23 C41 H41B 109.3 . . ?
O23 C41 C42 111(4) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
O21 C42 C41 115(5) . . ?
O21 C42 H42A 108.6 . . ?
O21 C42 H42B 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
O28 C43 H43A 109.6 . . ?
O28 C43 H43B 109.6 . . ?
O28 C43 C44 110.3(2) . 3_766 ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.6 3_766 . ?
C44 C43 H43B 109.6 3_766 . ?
O28 C44 C43 110.0(2) . 3_766 ?
O28 C44 H44A 109.7 . . ?
O28 C44 H44B 109.7 . . ?
C43 C44 H44A 109.7 3_766 . ?
C43 C44 H44B 109.7 3_766 . ?
H44A C44 H44B 108.2 . . ?
O24 C45 H45A 109.6 . . ?
O24 C45 H45B 109.6 . . ?
O24 C45 C46 110.5(4) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
O25 C46 C45 110.5(4) . . ?
O25 C46 H46A 109.5 . . ?
O25 C46 H46B 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
O25 C47 H47A 109.3 . . ?
O25 C47 H47B 109.3 . . ?
O25 C47 C48 111.5(4) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
O24 C48 C47 110.3(3) . . ?
O24 C48 H48A 109.6 . . ?
O24 C48 H48B 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
O26 C49 H49A 109.6 . . ?
O26 C49 H49B 109.6 . . ?
O26 C49 C50 110.4(16) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
O27 C50 C49 113.2(17) . . ?
O27 C50 H50A 108.9 . . ?
O27 C50 H50B 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.8 . . ?
O27 C51 H51A 109.1 . . ?
O27 C51 H51B 109.1 . . ?
O27 C51 C52 112.6(13) . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
O26 C52 C51 111.8(15) . . ?
O26 C52 H52A 109.2 . . ?
O26 C52 H52B 109.2 . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 23.6(4) . . . . ?
Cu1 O1 C1 C2 -157.72(18) . . . . ?
Cu1 O8 C12 C13 -69.5(3) 2_655 . . . ?
Cu1 O8 C12 C23 111.1(2) 2_655 . . . ?
Cu1 O16 C26 C25 -122.2(2) 1_655 . . . ?
Cu1 O16 C26 C27 58.9(3) 1_655 . . . ?
Cu2 O2 C1 O1 13.3(4) . . . . ?
Cu2 O2 C1 C2 -165.37(16) . . . . ?
Cu2 O6 C8 O7 -20.4(4) . . . . ?
Cu2 O6 C8 C9 161.00(17) . . . . ?
Cu2 O17 C29 C30 85.5(3) . . . . ?
Cu2 O17 C32 C31 -88.0(3) . . . . ?
Cu3 Cu3 O5 Cu2 -145.96(8) 3_656 . . . ?
Cu3 O7 C8 O6 -9.0(5) . . . . ?
Cu3 O7 C8 C9 169.59(19) . . . . ?
Cu3 O12 C19 C18 92.8(2) 3_666 . . . ?
Cu3 O12 C19 C18 -46.1(3) 1_565 . . . ?
Cu3 O12 C19 C20 133.67(19) 1_565 . . . ?
Cu3 O12 C19 C20 -87.4(3) 3_666 . . . ?
Cu3 O19 C33 C34 -85.7(2) . . . 3_666 ?
Cu3 O19 C34 C33 83.9(2) . . . 3_666 ?
Cu4 O8 C12 C13 124.4(2) . . . . ?
Cu4 O8 C12 C23 -55.0(3) . . . . ?
Cu4 O11 C15 O10 -12.0(4) . . . . ?
Cu4 O11 C15 C16 169.68(18) . . . . ?
Cu4 O16 C26 C25 73.8(3) 2_755 . . . ?
Cu4 O16 C26 C27 -105.1(2) 2_755 . . . ?
Cu4 O20 C35 C36 130.0(2) . . . . ?
Cu4 O20 C38 C37 -131.3(3) . . . . ?
Cu5 O10 C15 O11 -12.6(4) . . . . ?
Cu5 O10 C15 C16 165.67(17) . . . . ?
Cu5 O15 C22 O14 18.9(4) . . . . ?
Cu5 O15 C22 C11 -160.60(16) . . . . ?
Cu5 O21 C39 C40 -119(3) . . . . ?
Cu5 O21 C42 C41 109(8) . . . . ?
Cu5 O22 C36 C35 81.1(4) 1_545 . . . ?
Cu5 O22 C37 C38 -80.2(5) 1_545 . . . ?
Cu6 Cu6 O13 Cu5 178.22(8) 3_776 . . . ?
Cu6 O3 C5 C4 82.0(3) 3_666 . . . ?
Cu6 O3 C5 C4 -132.0(2) 1_445 . . . ?
Cu6 O3 C5 C6 47.0(3) 1_445 . . . ?
Cu6 O3 C5 C6 -99.0(2) 3_666 . . . ?
Cu6 O14 C22 O15 35.5(4) . . . . ?
Cu6 O14 C22 C11 -145.03(18) . . . . ?
Cu6 O28 C43 C44 -150.14(18) . . . 3_766 ?
Cu6 O28 C44 C43 149.60(19) . . . 3_766 ?
O1 Cu1 O4 Cu2 -26.08(13) . . . . ?
O1 C1 C2 C3 -171.8(2) . . . . ?
O1 C1 C2 C7 6.7(4) . . . . ?
O2 Cu2 O4 Cu1 44.32(13) . . . . ?
O2 Cu2 O5 Cu3 148.56(14) . . . . ?
O2 C1 C2 C3 7.0(4) . . . . ?
O2 C1 C2 C7 -174.5(2) . . . . ?
O3 Cu6 O13 Cu5 -175.01(15) 3_666 . . . ?
O3 C5 C6 C7 -177.9(2) . . . . ?
O6 Cu2 O4 Cu1 -130.01(13) . . . . ?
O6 Cu2 O5 Cu3 -37.27(15) . . . . ?
O6 C8 C9 C10 -176.9(3) . . . . ?
O6 C8 C9 C14 2.5(4) . . . . ?
O7 Cu3 O5 Cu2 22.42(15) . . . . ?
O7 C8 C9 C10 4.4(4) . . . . ?
O7 C8 C9 C14 -176.2(2) . . . . ?
O8 Cu1 O4 Cu2 166.76(12) 2_655 . . . ?
O8 C12 C13 C14 179.8(2) . . . . ?
O8 C12 C23 C10 179.9(3) . . . . ?
O10 Cu5 O9 Cu4 -27.97(15) . . . . ?
O10 Cu5 O13 Cu6 -171.09(16) . . . . ?
O10 C15 C16 C17 169.9(2) . . . . ?
O10 C15 C16 C21 -12.2(4) . . . . ?
O11 Cu4 O9 Cu5 16.48(16) . . . . ?
O11 C15 C16 C17 -11.6(4) . . . . ?
O11 C15 C16 C21 166.2(2) . . . . ?
O12 Cu3 O5 Cu2 -150.41(13) 3_666 . . . ?
O12 C19 C20 C21 179.5(2) . . . . ?
O14 Cu6 O13 Cu5 10.46(16) . . . . ?
O15 Cu5 O9 Cu4 143.40(15) . . . . ?
O15 Cu5 O13 Cu6 17.55(16) . . . . ?
O16 Cu1 O4 Cu2 -147.8(3) 1_455 . . . ?
O16 Cu4 O9 Cu5 178.95(14) 2_755 . . . ?
O16 C26 C27 C28 177.7(2) . . . . ?
O17 Cu2 O4 Cu1 139.77(12) . . . . ?
O17 Cu2 O5 Cu3 53.39(14) . . . . ?
O17 C29 C30 O18 58.2(4) . . . . ?
O18 C31 C32 O17 -58.2(3) . . . . ?
O19 Cu3 O5 Cu2 122.18(14) . . . . ?
O20 Cu4 O9 Cu5 -96.13(15) . . . . ?
O20 C35 C36 O22 58.9(5) . . . . ?
O21 Cu5 O9 Cu4 -126.6(15) . . . . ?
O21 Cu5 O13 Cu6 -72.7(15) . . . . ?
O21 C39 C40 O23 -54(4) . . . . ?
O22 C37 C38 O20 -58.3(5) . . . . ?
O23 C41 C42 O21 70(6) . . . . ?
O24 C45 C46 O25 59.1(7) . . . . ?
O25 C47 C48 O24 -59.2(5) . . . . ?
O26 C49 C50 O27 -61(3) . . . . ?
O27 C51 C52 O26 58(3) . . . . ?
O28 Cu6 O13 Cu5 -83.13(16) . . . . ?
C1 C2 C3 C4 178.8(2) . . . . ?
C1 C2 C7 C6 -178.9(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C2 C7 C6 -0.4(4) . . . . ?
C3 C4 C5 O3 177.8(2) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C8 C9 C10 C23 179.3(3) . . . . ?
C8 C9 C14 C13 -179.6(2) . . . . ?
C9 C10 C23 C12 0.0(5) . . . . ?
C10 C9 C14 C13 -0.1(4) . . . . ?
C11 C24 C25 C26 -0.3(4) . . . . ?
C12 C13 C14 C9 0.6(4) . . . . ?
C13 C12 C23 C10 0.4(4) . . . . ?
C14 C9 C10 C23 -0.2(4) . . . . ?
C15 C16 C17 C18 177.4(2) . . . . ?
C15 C16 C21 C20 -176.5(2) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C16 C21 C20 1.4(4) . . . . ?
C17 C18 C19 O12 -178.5(2) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C16 -0.8(4) . . . . ?
C21 C16 C17 C18 -0.5(4) . . . . ?
C22 C11 C24 C25 179.4(2) . . . . ?
C22 C11 C28 C27 -179.3(2) . . . . ?
C23 C12 C13 C14 -0.7(4) . . . . ?
C24 C11 C22 O14 -174.7(2) . . . . ?
C24 C11 C22 O15 4.9(4) . . . . ?
C24 C11 C28 C27 1.0(4) . . . . ?
C24 C25 C26 O16 -177.6(2) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C25 C26 C27 C28 -1.2(4) . . . . ?
C26 C27 C28 C11 0.1(4) . . . . ?
C28 C11 C22 O14 5.6(4) . . . . ?
C28 C11 C22 O15 -174.8(2) . . . . ?
C28 C11 C24 C25 -0.9(4) . . . . ?
C29 O17 C32 C31 58.5(3) . . . . ?
C30 O18 C31 C32 56.3(3) . . . . ?
C31 O18 C30 C29 -56.7(3) . . . . ?
C32 O17 C29 C30 -58.4(4) . . . . ?
C33 O19 C34 C33 -58.0(3) . . . 3_666 ?
C34 O19 C33 C34 57.9(3) . . . 3_666 ?
C35 O20 C38 C37 56.0(4) . . . . ?
C36 O22 C37 C38 59.7(6) . . . . ?
C37 O22 C36 C35 -59.1(5) . . . . ?
C38 O20 C35 C36 -56.8(4) . . . . ?
C39 O21 C42 C41 -54(6) . . . . ?
C40 O23 C41 C42 -67(4) . . . . ?
C41 O23 C40 C39 63(4) . . . . ?
C42 O21 C39 C40 50(5) . . . . ?
C43 O28 C44 C43 -58.3(4) . . . 3_766 ?
C44 O28 C43 C44 58.5(3) . . . 3_766 ?
C45 O24 C48 C47 59.0(5) . . . . ?
C46 O25 C47 C48 57.3(5) . . . . ?
C47 O25 C46 C45 -56.7(6) . . . . ?
C48 O24 C45 C46 -59.2(5) . . . . ?
C49 O26 C52 C51 -53(2) . . . . ?
C50 O27 C51 C52 -59(2) . . . . ?
C51 O27 C50 C49 61(2) . . . . ?
C52 O26 C49 C50 54(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.804
_vrf_PLAT420_new_run             
;
PROBLEM: D-H Bond Without Acceptor O13 --H13 . Please Check
RESPONSE: The structure determination clearly shows no H-bonded 
contacts of the H atom bonded to O13.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,4-dioxane'
