# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUT-44
_database_code_depnum_ccdc_archive 'CCDC 1842448'
_audit_update_record             
;
2018-05-10 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-04-14
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C168 H72 O64 Zr12)'
_chemical_formula_sum            'C42 H18 O16 Zr3'
_chemical_formula_weight         1052.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Zr'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'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, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.068(5)
_cell_length_b                   42.667(2)
_cell_length_c                   13.8078(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14768(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1844
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.7240
_cell_measurement_theta_min      3.7850
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    3.768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    0.946
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15455
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.526
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.0386   19.0000    0.0000 127
#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0386 -125.0000 -150.0000 33
#__ type_ start__ end____ width___ exp.time_
  3 omega   28.00   71.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1479  -30.0000   30.0000 43
#__ type_ start__ end____ width___ exp.time_
  4 omega   48.00   74.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1479  -30.0000  -60.0000 26
#__ type_ start__ end____ width___ exp.time_
  5 omega   77.00  177.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1479   61.0000  120.0000 100
#__ type_ start__ end____ width___ exp.time_
  6 omega   41.00  152.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      108.1479  -15.0000   90.0000 111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0348961000
_diffrn_orient_matrix_UB_12      -0.0126121000
_diffrn_orient_matrix_UB_13      -0.0833704000
_diffrn_orient_matrix_UB_21      -0.0453262000
_diffrn_orient_matrix_UB_22      0.0222345000
_diffrn_orient_matrix_UB_23      0.0305968000
_diffrn_orient_matrix_UB_31      0.0222265000
_diffrn_orient_matrix_UB_32      0.0255419000
_diffrn_orient_matrix_UB_33      -0.0676509000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   '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                4028
_reflns_number_total             6978
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      0.957
_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)+(0.1236P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2160
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C17) \\sim
Ueq, Uanis(C19) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C16) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Zr1) \\sim Ueq, Uanis(Zr2) \\sim Ueq, Uanis(Zr3) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C3(H3), C4(H4), C7(H7), C17(H17), C19(H19), C6(H6), C18(H18),
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Zr1 Zr 0.5000 0.23225(2) 0.2500 0.0349(3) Uani 1 4 d S TU P . .
Zr2 Zr 0.5000 0.34670(2) 0.2500 0.0302(3) Uani 1 4 d S TU P . .
Zr3 Zr 0.42951(3) 0.28942(2) 0.37856(4) 0.0426(2) Uani 1 1 d . U . . .
O3 O 0.4478(2) 0.20593(9) 0.3475(4) 0.0484(12) Uani 1 1 d . . . . .
O1 O 0.4463(2) 0.37299(9) 0.3453(4) 0.0433(11) Uani 1 1 d . . . . .
O8 O 0.4386(4) 0.31382(14) 0.2500 0.056(2) Uani 1 2 d S T P . .
O5 O 0.4212(4) 0.25842(13) 0.2500 0.052(2) Uani 1 2 d S T P . .
O6 O 0.5000 0.26372(15) 0.3643(6) 0.054(2) Uani 1 2 d S T P . .
O7 O 0.5000 0.32008(15) 0.3957(6) 0.0526(19) Uani 1 2 d S T P . .
O2 O 0.3980(3) 0.33691(11) 0.4231(5) 0.0608(17) Uani 1 1 d . . . . .
O10 O 0.3420(2) 0.28728(12) 0.3681(6) 0.0691(19) Uani 1 1 d . . . . .
C10 C 0.2648(4) 0.51147(16) 0.6974(6) 0.054(2) Uani 1 1 d . . . . .
C9 C 0.2870(4) 0.48561(18) 0.6446(6) 0.062(2) Uani 1 1 d . . . . .
C11 C 0.2438(5) 0.53682(19) 0.6501(6) 0.067(3) Uani 1 1 d . . . . .
H11 H 0.2433 0.5368 0.5827 0.081 Uiso 1 1 calc R . . . .
C1 C 0.4102(4) 0.36490(14) 0.4025(6) 0.0498(19) Uani 1 1 d . . . . .
C5 C 0.3304(5) 0.43868(18) 0.5516(7) 0.067(3) Uani 1 1 d . . . . .
C12 C 0.2230(4) 0.56295(18) 0.6996(7) 0.067(3) Uani 1 1 d . . . . .
C15 C 0.1580(6) 0.6374(2) 0.5608(8) 0.085(4) Uani 1 1 d . . . . .
C8 C 0.3069(4) 0.46434(17) 0.6037(6) 0.062(2) Uani 1 1 d . . . . .
C2 C 0.3798(4) 0.39040(15) 0.4524(6) 0.055(2) Uani 1 1 d . . . . .
C3 C 0.3915(6) 0.4207(2) 0.4315(10) 0.093(4) Uani 1 1 d . U . . .
H3 H 0.4143 0.4255 0.3806 0.112 Uiso 1 1 calc R . . . .
C13 C 0.2018(5) 0.58953(19) 0.6478(7) 0.072(3) Uani 1 1 d . . . . .
C4 C 0.3685(6) 0.4448(2) 0.4880(10) 0.105(5) Uani 1 1 d . U . . .
H4 H 0.3804 0.4652 0.4803 0.126 Uiso 1 1 calc R . . . .
C14 C 0.1840(7) 0.6113(2) 0.6074(8) 0.092(4) Uani 1 1 d . . . . .
C7 C 0.3391(6) 0.3851(2) 0.5108(10) 0.098(4) Uani 1 1 d . U . . .
H7 H 0.3260 0.3648 0.5166 0.117 Uiso 1 1 calc R . . . .
O9 O 0.4347(3) 0.29121(12) 0.5376(4) 0.0670(19) Uani 1 1 d . . . . .
O4 O 0.4040(3) 0.24140(11) 0.4374(5) 0.0661(19) Uani 1 1 d . . . . .
C21 C 0.4169(4) 0.21385(15) 0.4126(6) 0.059(2) Uani 1 1 d . . . . .
C20 C 0.3925(5) 0.18759(18) 0.4669(8) 0.072(3) Uani 1 1 d . . . . .
C17 C 0.0946(6) 0.6572(2) 0.4436(11) 0.103(5) Uani 1 1 d . U . . .
H17 H 0.0681 0.6533 0.3982 0.124 Uiso 1 1 calc R . . . .
C19 C 0.1664(7) 0.6675(3) 0.5877(11) 0.111(5) Uani 1 1 d . U . . .
H19 H 0.1883 0.6713 0.6408 0.133 Uiso 1 1 calc R . . . .
C6 C 0.3158(6) 0.4084(2) 0.5629(11) 0.099(4) Uani 1 1 d . U . . .
H6 H 0.2892 0.4034 0.6073 0.119 Uiso 1 1 calc R . . . .
C18 C 0.1446(6) 0.6921(2) 0.5413(9) 0.095(4) Uani 1 1 d . U . . .
H18 H 0.1544 0.7124 0.5589 0.114 Uiso 1 1 calc R . . . .
C16 C 0.1215(7) 0.6317(3) 0.4881(12) 0.126(6) Uani 1 1 d . U . . .
H16 H 0.1145 0.6113 0.4683 0.151 Uiso 1 1 calc R . . . .


_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
Zr1 Zr3 3.4963(8) 11_655 ?
Zr1 Zr3 3.4963(8) . ?
Zr1 Zr3 3.4963(8) 4_655 ?
Zr1 Zr3 3.4963(8) 10_556 ?
Zr1 O3 2.187(5) . ?
Zr1 O3 2.187(5) 4_655 ?
Zr1 O3 2.187(5) 11_655 ?
Zr1 O3 2.187(5) 10_556 ?
Zr1 O5 2.270(8) . ?
Zr1 O5 2.270(8) 11_655 ?
Zr1 O6 2.072(7) 10_556 ?
Zr1 O6 2.072(7) . ?
Zr2 Zr3 3.4994(8) 4_655 ?
Zr2 Zr3 3.4994(8) 10_556 ?
Zr2 Zr3 3.4994(8) 11_655 ?
Zr2 Zr3 3.4995(8) . ?
Zr2 O1 2.191(5) 11_655 ?
Zr2 O1 2.191(5) 4_655 ?
Zr2 O1 2.191(5) . ?
Zr2 O1 2.191(5) 10_556 ?
Zr2 O8 2.084(8) 11_655 ?
Zr2 O8 2.084(8) . ?
Zr2 O7 2.311(7) . ?
Zr2 O7 2.311(7) 10_556 ?
Zr3 Zr3 3.5340(15) 11_655 ?
Zr3 Zr3 3.5501(12) 10_556 ?
Zr3 O8 2.070(3) . ?
Zr3 O5 2.224(4) . ?
Zr3 O6 2.089(3) . ?
Zr3 O7 2.211(4) . ?
Zr3 O2 2.260(5) . ?
Zr3 O10 2.201(6) . ?
Zr3 O9 2.202(6) . ?
Zr3 O4 2.295(5) . ?
O3 C21 1.234(11) . ?
O1 C1 1.249(10) . ?
O8 Zr3 2.070(3) 10_556 ?
O5 Zr3 2.224(4) 10_556 ?
O6 Zr3 2.089(3) 11_655 ?
O7 Zr3 2.211(4) 11_655 ?
O2 C1 1.266(9) . ?
C10 C10 1.453(16) 10_557 ?
C10 C9 1.435(11) . ?
C10 C11 1.368(10) . ?
C9 C8 1.180(12) . ?
C11 C12 1.408(11) . ?
C1 C2 1.497(9) . ?
C5 C8 1.437(11) . ?
C5 C4 1.323(16) . ?
C5 C6 1.351(14) . ?
C12 C12 1.391(18) 10_557 ?
C12 C13 1.443(11) . ?
C15 C14 1.443(13) . ?
C15 C19 1.354(15) . ?
C15 C16 1.380(18) . ?
C2 C3 1.356(12) . ?
C2 C7 1.320(15) . ?
C3 C4 1.411(13) . ?
C13 C14 1.171(14) . ?
C7 C6 1.359(14) . ?
O4 C21 1.267(9) . ?
C21 C20 1.481(10) . ?
C20 C17 1.373(14) 15_545 ?
C20 C18 1.399(15) 15_545 ?
C17 C20 1.373(14) 15 ?
C17 C16 1.419(15) . ?
C19 C18 1.347(14) . ?
C18 C20 1.400(15) 15 ?

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
Zr3 Zr1 Zr3 61.02(2) 10_556 . ?
Zr3 Zr1 Zr3 60.72(3) 11_655 . ?
Zr3 Zr1 Zr3 60.71(3) 4_655 10_556 ?
Zr3 Zr1 Zr3 91.51(3) 4_655 . ?
Zr3 Zr1 Zr3 61.02(2) 11_655 4_655 ?
Zr3 Zr1 Zr3 91.51(3) 11_655 10_556 ?
O3 Zr1 Zr3 75.13(12) 10_556 10_556 ?
O3 Zr1 Zr3 110.36(14) 4_655 10_556 ?
O3 Zr1 Zr3 166.63(13) . 4_655 ?
O3 Zr1 Zr3 111.62(15) 4_655 11_655 ?
O3 Zr1 Zr3 166.63(13) 4_655 . ?
O3 Zr1 Zr3 166.63(13) 10_556 11_655 ?
O3 Zr1 Zr3 75.13(12) 4_655 4_655 ?
O3 Zr1 Zr3 110.36(14) . 11_655 ?
O3 Zr1 Zr3 110.36(14) 10_556 4_655 ?
O3 Zr1 Zr3 111.62(15) 11_655 4_655 ?
O3 Zr1 Zr3 166.63(13) 11_655 10_556 ?
O3 Zr1 Zr3 111.62(15) . 10_556 ?
O3 Zr1 Zr3 110.36(14) 11_655 . ?
O3 Zr1 Zr3 111.62(15) 10_556 . ?
O3 Zr1 Zr3 75.13(12) 11_655 11_655 ?
O3 Zr1 Zr3 75.13(12) . . ?
O3 Zr1 O3 76.0(3) 11_655 4_655 ?
O3 Zr1 O3 118.2(2) 10_556 11_655 ?
O3 Zr1 O3 73.5(3) 10_556 4_655 ?
O3 Zr1 O3 118.2(2) 4_655 . ?
O3 Zr1 O3 73.5(3) 11_655 . ?
O3 Zr1 O3 76.0(3) 10_556 . ?
O3 Zr1 O5 140.64(16) 4_655 . ?
O3 Zr1 O5 140.64(16) 10_556 11_655 ?
O3 Zr1 O5 74.4(2) 4_655 11_655 ?
O3 Zr1 O5 74.4(2) 11_655 11_655 ?
O3 Zr1 O5 140.64(16) 11_655 . ?
O3 Zr1 O5 74.4(2) . . ?
O3 Zr1 O5 140.64(16) . 11_655 ?
O3 Zr1 O5 74.4(2) 10_556 . ?
O5 Zr1 Zr3 38.44(11) . 10_556 ?
O5 Zr1 Zr3 38.44(11) . . ?
O5 Zr1 Zr3 95.55(16) . 11_655 ?
O5 Zr1 Zr3 95.55(16) 11_655 10_556 ?
O5 Zr1 Zr3 95.55(16) . 4_655 ?
O5 Zr1 Zr3 95.55(16) 11_655 . ?
O5 Zr1 Zr3 38.44(11) 11_655 11_655 ?
O5 Zr1 Zr3 38.44(11) 11_655 4_655 ?
O5 Zr1 O5 121.1(4) . 11_655 ?
O6 Zr1 Zr3 32.99(9) 10_556 4_655 ?
O6 Zr1 Zr3 86.3(2) . 4_655 ?
O6 Zr1 Zr3 86.25(19) 10_556 . ?
O6 Zr1 Zr3 32.99(9) . 11_655 ?
O6 Zr1 Zr3 86.3(2) 10_556 11_655 ?
O6 Zr1 Zr3 86.25(19) . 10_556 ?
O6 Zr1 Zr3 32.99(9) 10_556 10_556 ?
O6 Zr1 Zr3 32.99(9) . . ?
O6 Zr1 O3 143.27(15) 10_556 11_655 ?
O6 Zr1 O3 82.2(2) 10_556 4_655 ?
O6 Zr1 O3 143.27(15) 10_556 . ?
O6 Zr1 O3 82.2(2) 10_556 10_556 ?
O6 Zr1 O3 143.27(15) . 4_655 ?
O6 Zr1 O3 82.2(2) . . ?
O6 Zr1 O3 82.2(2) . 11_655 ?
O6 Zr1 O3 143.27(15) . 10_556 ?
O6 Zr1 O5 71.41(14) 10_556 . ?
O6 Zr1 O5 71.41(14) . . ?
O6 Zr1 O5 71.41(14) 10_556 11_655 ?
O6 Zr1 O5 71.41(14) . 11_655 ?
O6 Zr1 O6 99.2(5) 10_556 . ?
Zr3 Zr2 Zr3 60.65(3) 11_655 . ?
Zr3 Zr2 Zr3 91.40(3) 4_655 . ?
Zr3 Zr2 Zr3 91.40(3) 10_556 11_655 ?
Zr3 Zr2 Zr3 60.65(3) 10_556 4_655 ?
Zr3 Zr2 Zr3 60.96(2) 4_655 11_655 ?
Zr3 Zr2 Zr3 60.96(2) 10_556 . ?
O1 Zr2 Zr3 75.10(12) . . ?
O1 Zr2 Zr3 75.10(12) 10_556 10_556 ?
O1 Zr2 Zr3 75.10(12) 4_655 4_655 ?
O1 Zr2 Zr3 166.48(12) 10_556 11_655 ?
O1 Zr2 Zr3 111.30(13) 10_556 4_655 ?
O1 Zr2 Zr3 110.60(13) 4_655 11_655 ?
O1 Zr2 Zr3 110.60(13) . 10_556 ?
O1 Zr2 Zr3 166.49(12) 4_655 . ?
O1 Zr2 Zr3 111.30(13) . 11_655 ?
O1 Zr2 Zr3 166.48(12) 11_655 10_556 ?
O1 Zr2 Zr3 111.30(13) 11_655 . ?
O1 Zr2 Zr3 110.60(13) 10_556 . ?
O1 Zr2 Zr3 111.30(13) 4_655 10_556 ?
O1 Zr2 Zr3 110.60(13) 11_655 4_655 ?
O1 Zr2 Zr3 75.10(11) 11_655 11_655 ?
O1 Zr2 Zr3 166.48(12) . 4_655 ?
O1 Zr2 O1 75.8(3) . 11_655 ?
O1 Zr2 O1 73.8(3) 11_655 4_655 ?
O1 Zr2 O1 75.8(3) 10_556 4_655 ?
O1 Zr2 O1 118.4(2) . 4_655 ?
O1 Zr2 O1 118.4(2) 11_655 10_556 ?
O1 Zr2 O1 73.8(3) . 10_556 ?
O1 Zr2 O7 74.27(19) 10_556 10_556 ?
O1 Zr2 O7 140.76(15) 11_655 10_556 ?
O1 Zr2 O7 140.76(15) 10_556 . ?
O1 Zr2 O7 74.27(19) 4_655 10_556 ?
O1 Zr2 O7 74.27(19) . . ?
O1 Zr2 O7 140.76(15) . 10_556 ?
O1 Zr2 O7 74.27(19) 11_655 . ?
O1 Zr2 O7 140.76(15) 4_655 . ?
O8 Zr2 Zr3 84.4(2) . 4_655 ?
O8 Zr2 Zr3 84.4(2) 11_655 . ?
O8 Zr2 Zr3 32.48(8) . 10_556 ?
O8 Zr2 Zr3 32.48(8) 11_655 4_655 ?
O8 Zr2 Zr3 32.48(8) 11_655 11_655 ?
O8 Zr2 Zr3 84.4(2) . 11_655 ?
O8 Zr2 Zr3 84.4(2) 11_655 10_556 ?
O8 Zr2 Zr3 32.48(8) . . ?
O8 Zr2 O1 83.7(2) . . ?
O8 Zr2 O1 143.03(13) . 4_655 ?
O8 Zr2 O1 143.03(13) . 11_655 ?
O8 Zr2 O1 143.03(13) 11_655 10_556 ?
O8 Zr2 O1 143.03(13) 11_655 . ?
O8 Zr2 O1 83.7(2) 11_655 4_655 ?
O8 Zr2 O1 83.7(2) . 10_556 ?
O8 Zr2 O1 83.7(2) 11_655 11_655 ?
O8 Zr2 O8 95.3(5) . 11_655 ?
O8 Zr2 O7 70.66(14) 11_655 . ?
O8 Zr2 O7 70.67(14) 11_655 10_556 ?
O8 Zr2 O7 70.66(14) . . ?
O8 Zr2 O7 70.67(14) . 10_556 ?
O7 Zr2 Zr3 95.65(16) 10_556 11_655 ?
O7 Zr2 Zr3 38.27(11) . . ?
O7 Zr2 Zr3 38.27(11) . 11_655 ?
O7 Zr2 Zr3 95.65(16) 10_556 . ?
O7 Zr2 Zr3 38.28(11) 10_556 10_556 ?
O7 Zr2 Zr3 38.28(11) 10_556 4_655 ?
O7 Zr2 Zr3 95.64(16) . 4_655 ?
O7 Zr2 Zr3 95.64(16) . 10_556 ?
O7 Zr2 O7 121.1(4) 10_556 . ?
Zr1 Zr3 Zr2 88.54(2) . . ?
Zr1 Zr3 Zr3 59.489(12) . 10_556 ?
Zr1 Zr3 Zr3 59.642(13) . 11_655 ?
Zr2 Zr3 Zr3 59.519(12) . 10_556 ?
Zr2 Zr3 Zr3 59.672(13) . 11_655 ?
Zr3 Zr3 Zr3 90.0 11_655 10_556 ?
O8 Zr3 Zr1 82.0(2) . . ?
O8 Zr3 Zr2 32.7(2) . . ?
O8 Zr3 Zr3 30.97(14) . 10_556 ?
O8 Zr3 Zr3 83.7(3) . 11_655 ?
O8 Zr3 O5 67.97(18) . . ?
O8 Zr3 O6 95.2(4) . . ?
O8 Zr3 O7 73.0(3) . . ?
O8 Zr3 O2 79.7(2) . . ?
O8 Zr3 O10 94.2(3) . . ?
O8 Zr3 O9 146.3(2) . . ?
O8 Zr3 O4 141.5(2) . . ?
O5 Zr3 Zr1 39.4(2) . . ?
O5 Zr3 Zr2 93.33(17) . . ?
O5 Zr3 Zr3 95.4(2) . 11_655 ?
O5 Zr3 Zr3 37.04(12) . 10_556 ?
O5 Zr3 O2 135.9(2) . . ?
O5 Zr3 O4 74.1(2) . . ?
O6 Zr3 Zr1 32.69(19) . . ?
O6 Zr3 Zr2 83.8(2) . . ?
O6 Zr3 Zr3 84.6(2) . 10_556 ?
O6 Zr3 Zr3 32.23(14) . 11_655 ?
O6 Zr3 O5 72.1(3) . . ?
O6 Zr3 O7 69.2(2) . . ?
O6 Zr3 O2 142.4(2) . . ?
O6 Zr3 O10 144.6(2) . . ?
O6 Zr3 O9 93.6(3) . . ?
O6 Zr3 O4 78.5(3) . . ?
O7 Zr3 Zr1 93.63(17) . . ?
O7 Zr3 Zr2 40.3(2) . . ?
O7 Zr3 Zr3 96.2(2) . 10_556 ?
O7 Zr3 Zr3 36.95(14) . 11_655 ?
O7 Zr3 O5 120.8(3) . . ?
O7 Zr3 O2 73.7(2) . . ?
O7 Zr3 O4 135.5(3) . . ?
O2 Zr3 Zr1 160.12(14) . . ?
O2 Zr3 Zr2 71.85(14) . . ?
O2 Zr3 Zr3 105.80(16) . 10_556 ?
O2 Zr3 Zr3 110.46(18) . 11_655 ?
O2 Zr3 O4 127.3(2) . . ?
O10 Zr3 Zr1 116.21(16) . . ?
O10 Zr3 Zr2 119.94(18) . . ?
O10 Zr3 Zr3 86.2(2) . 10_556 ?
O10 Zr3 Zr3 175.55(18) . 11_655 ?
O10 Zr3 O5 80.2(3) . . ?
O10 Zr3 O7 145.92(19) . . ?
O10 Zr3 O2 72.9(2) . . ?
O10 Zr3 O9 97.2(3) . . ?
O10 Zr3 O4 73.0(3) . . ?
O9 Zr3 Zr1 120.06(17) . . ?
O9 Zr3 Zr2 116.89(16) . . ?
O9 Zr3 Zr3 176.09(19) . 10_556 ?
O9 Zr3 Zr3 86.6(2) . 11_655 ?
O9 Zr3 O5 145.33(18) . . ?
O9 Zr3 O7 80.0(3) . . ?
O9 Zr3 O2 73.6(2) . . ?
O9 Zr3 O4 72.2(2) . . ?
O4 Zr3 Zr1 72.43(15) . . ?
O4 Zr3 Zr2 160.72(16) . . ?
O4 Zr3 Zr3 106.21(19) . 11_655 ?
O4 Zr3 Zr3 110.74(17) . 10_556 ?
C21 O3 Zr1 133.1(4) . . ?
C1 O1 Zr2 133.1(4) . . ?
Zr3 O8 Zr2 114.8(3) . . ?
Zr3 O8 Zr2 114.8(3) 10_556 . ?
Zr3 O8 Zr3 118.1(3) 10_556 . ?
Zr3 O5 Zr1 102.2(3) . . ?
Zr3 O5 Zr1 102.2(3) 10_556 . ?
Zr3 O5 Zr3 105.9(2) . 10_556 ?
Zr1 O6 Zr3 114.3(2) . 11_655 ?
Zr1 O6 Zr3 114.3(2) . . ?
Zr3 O6 Zr3 115.5(3) 11_655 . ?
Zr3 O7 Zr2 101.4(3) . . ?
Zr3 O7 Zr2 101.4(3) 11_655 . ?
Zr3 O7 Zr3 106.1(3) 11_655 . ?
C1 O2 Zr3 134.4(5) . . ?
C9 C10 C10 120.5(4) . 10_557 ?
C11 C10 C10 118.5(5) . 10_557 ?
C11 C10 C9 121.0(7) . . ?
C8 C9 C10 177.4(12) . . ?
C10 C11 C12 122.4(8) . . ?
O1 C1 O2 125.4(6) . . ?
O1 C1 C2 117.3(6) . . ?
O2 C1 C2 117.3(7) . . ?
C4 C5 C8 118.6(9) . . ?
C4 C5 C6 117.4(9) . . ?
C6 C5 C8 124.0(11) . . ?
C11 C12 C13 121.2(8) . . ?
C12 C12 C11 119.1(5) 10_557 . ?
C12 C12 C13 119.7(5) 10_557 . ?
C19 C15 C14 122.7(11) . . ?
C19 C15 C16 118.0(10) . . ?
C16 C15 C14 119.3(10) . . ?
C9 C8 C5 178.5(11) . . ?
C3 C2 C1 119.0(8) . . ?
C7 C2 C1 123.5(7) . . ?
C7 C2 C3 117.3(8) . . ?
C2 C3 C4 119.2(10) . . ?
C14 C13 C12 178.6(13) . . ?
C5 C4 C3 121.2(10) . . ?
C13 C14 C15 175.5(18) . . ?
C2 C7 C6 122.0(10) . . ?
C21 O4 Zr3 131.4(5) . . ?
O3 C21 O4 127.7(7) . . ?
O3 C21 C20 114.9(7) . . ?
O4 C21 C20 117.3(8) . . ?
C17 C20 C21 119.8(9) 15_545 . ?
C17 C20 C18 117.4(8) 15_545 15_545 ?
C18 C20 C21 122.8(8) 15_545 . ?
C20 C17 C16 120.7(12) 15 . ?
C18 C19 C15 123.2(12) . . ?
C5 C6 C7 121.4(12) . . ?
C19 C18 C20 120.7(10) . 15 ?
C15 C16 C17 119.7(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.737 -0.796 -0.356 8551.4 2232.8 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BUT-43
_database_code_depnum_ccdc_archive 'CCDC 1842449'
_audit_update_record             
;
2018-05-10 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_audit_creation_date             2018-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H22 Cu2 O10'
_chemical_formula_sum            'C42 H22 Cu2 O10'
_chemical_formula_weight         813.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Cu'
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           15
_space_group_name_H-M_alt        'C 2/c'
_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                   42.7196(15)
_cell_length_b                   23.6272(18)
_cell_length_c                   21.5936(9)
_cell_angle_alpha                90
_cell_angle_beta                 120.317(4)
_cell_angle_gamma                90
_cell_volume                     18814.8(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2519
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.3100
_cell_measurement_theta_min      3.6400
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.1321
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30784
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        63.687
_diffrn_reflns_theta_max         63.687
_diffrn_reflns_theta_min         3.666
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1688
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00   -2.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3553  125.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -23.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3553  -38.0000   90.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega   62.00   92.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3553  174.0000  -84.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega   89.00  177.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562   45.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   40.00  130.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562  -45.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   89.00  115.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562   61.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  111.00  151.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562   45.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  8 omega  151.00  176.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562   61.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00   64.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562 -114.0000   45.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega   97.00  177.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562  125.0000   90.0000 80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0552896000
_diffrn_orient_matrix_UB_12      0.0412108000
_diffrn_orient_matrix_UB_13      -0.0003724000
_diffrn_orient_matrix_UB_21      0.0082500000
_diffrn_orient_matrix_UB_22      -0.0083171000
_diffrn_orient_matrix_UB_23      0.0411565000
_diffrn_orient_matrix_UB_31      0.0443583000
_diffrn_orient_matrix_UB_32      -0.0498094000
_diffrn_orient_matrix_UB_33      -0.0071701000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   '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                6060
_reflns_number_total             14747
_reflns_odcompleteness_completeness 94.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         14747
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0991
_refine_ls_restrained_S_all      1.053
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.2937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C18-C19 = C33-C35 = C18-C20
 1.34 with sigma of 0.01
 C1-C2
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4.a Rotating group:
 O10(H10A,H10B), O9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C11(H11), C7(H7), C4(H4), C6(H6), C38(H38), C42(H42),
 C34(H34), C31(H31), C39(H39), C30(H30), C41(H41), C27(H27), C26(H26), C20(H20),
  C19(H19), C35(H35)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.18136(2) -0.03341(5) 0.33919(5) 0.0592(3) Uani 1 1 d . . . . .
Cu2 Cu 0.18004(2) -0.03752(5) -0.06791(5) 0.0592(3) Uani 1 1 d . . . . .
O10 O 0.18368(12) -0.0916(3) 0.2663(3) 0.0874(17) Uani 1 1 d . . . . .
H10A H 0.198512 -0.119113 0.275825 0.131 Uiso 1 1 d GR . . . .
H10B H 0.169853 -0.092657 0.220660 0.131 Uiso 1 1 d GR . . . .
O6 O 0.64542(13) 0.4210(2) 0.8460(3) 0.0780(15) Uani 1 1 d . . . . .
O9 O 0.17857(14) -0.0930(2) 0.0070(3) 0.0880(17) Uani 1 1 d . . . . .
H9A H 0.198191 -0.105047 0.051963 0.132 Uiso 1 1 d GR . . . .
H9B H 0.158238 -0.111857 0.004334 0.132 Uiso 1 1 d GR . . . .
O5 O 0.64563(12) 0.4813(2) 0.7683(2) 0.0762(15) Uani 1 1 d . . . . .
O4 O 0.21841(13) 0.0746(2) -0.0760(2) 0.0753(15) Uani 1 1 d . . . . .
O8 O 0.64183(13) 0.4262(3) 0.3426(3) 0.0739(15) Uani 1 1 d . . . . .
O1 O 0.22003(13) 0.0158(2) 0.3477(3) 0.0807(16) Uani 1 1 d . . . . .
O2 O 0.22042(13) 0.0744(3) 0.4289(3) 0.0886(17) Uani 1 1 d . . . . .
O3 O 0.21433(13) 0.0153(3) 0.0031(2) 0.0943(19) Uani 1 1 d . . . . .
O7 O 0.64000(13) 0.4883(3) 0.4182(3) 0.0813(16) Uani 1 1 d . . . . .
C1 C 0.23222(16) 0.0551(4) 0.3885(4) 0.070(2) Uani 1 1 d D . . . .
C2 C 0.26390(17) 0.0896(4) 0.3940(4) 0.079(2) Uani 1 1 d D . . . .
C15 C 0.40467(19) 0.2162(4) 0.3260(4) 0.080(2) Uani 1 1 d . . . . .
C13 C 0.45984(18) 0.2735(4) 0.3747(4) 0.077(2) Uani 1 1 d . . . . .
C5 C 0.3233(2) 0.1392(4) 0.4018(5) 0.094(3) Uani 1 1 d . . . . .
C14 C 0.4321(2) 0.2424(4) 0.3185(4) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.431815 0.238979 0.274389 0.101 Uiso 1 1 calc R . . . .
C3 C 0.2781(2) 0.1340(4) 0.4355(5) 0.112(4) Uani 1 1 d . . . . .
H3 H 0.266682 0.150256 0.459292 0.134 Uiso 1 1 calc R . . . .
C23 C 0.4902(2) 0.3020(4) 0.5049(4) 0.090(3) Uani 1 1 d . . . . .
C21 C 0.4862(2) 0.3006(4) 0.3690(4) 0.080(2) Uani 1 1 d . . . . .
C12 C 0.46140(18) 0.2728(4) 0.4456(4) 0.081(3) Uani 1 1 d . . . . .
C11 C 0.4351(2) 0.2448(4) 0.4533(4) 0.099(3) Uani 1 1 d . . . . .
H11 H 0.436317 0.243762 0.498475 0.118 Uiso 1 1 calc R . . . .
C7 C 0.2792(2) 0.0695(5) 0.3565(5) 0.119(4) Uani 1 1 d . . . . .
H7 H 0.268713 0.037887 0.325565 0.143 Uiso 1 1 calc R . . . .
C16 C 0.3758(2) 0.1878(5) 0.2685(4) 0.104(3) Uani 1 1 d . . . . .
C25 C 0.54482(19) 0.3507(4) 0.6127(4) 0.086(3) Uani 1 1 d . . . . .
C10 C 0.40655(18) 0.2178(4) 0.3935(3) 0.079(3) Uani 1 1 d . . . . .
C17 C 0.3496(3) 0.1638(5) 0.2209(4) 0.110(4) Uani 1 1 d . . . . .
C4 C 0.3105(3) 0.1572(6) 0.4443(7) 0.152(5) Uani 1 1 d . . . . .
H4 H 0.323217 0.185318 0.479763 0.182 Uiso 1 1 calc R . . . .
C9 C 0.3777(2) 0.1914(5) 0.4008(4) 0.100(3) Uani 1 1 d . . . . .
C22 C 0.5087(2) 0.3240(4) 0.3652(4) 0.078(2) Uani 1 1 d . . . . .
C8 C 0.3546(2) 0.1646(5) 0.4041(5) 0.119(4) Uani 1 1 d . . . . .
C6 C 0.3099(2) 0.0945(4) 0.3628(5) 0.102(3) Uani 1 1 d . . . . .
H6 H 0.321219 0.078749 0.338485 0.123 Uiso 1 1 calc R . . . .
C32 C 0.22794(18) 0.0581(4) -0.0136(4) 0.071(2) Uani 1 1 d . . . . .
C36 C 0.62950(19) 0.4441(3) 0.3771(4) 0.067(2) Uani 1 1 d . . . . .
C38 C 0.58385(19) 0.3717(5) 0.3317(4) 0.093(3) Uani 1 1 d . . . . .
H38 H 0.593273 0.361280 0.301820 0.112 Uiso 1 1 calc R . . . .
C37 C 0.59708(17) 0.4162(3) 0.3731(4) 0.0631(19) Uani 1 1 d . . . . .
C42 C 0.5804(2) 0.4365(4) 0.4095(5) 0.093(3) Uani 1 1 d . . . . .
H42 H 0.589306 0.469933 0.437531 0.112 Uiso 1 1 calc R . . . .
C29 C 0.60362(16) 0.4082(3) 0.7266(4) 0.0615(18) Uani 1 1 d . . . . .
C33 C 0.2591(2) 0.0865(4) 0.0471(3) 0.079(2) Uani 1 1 d D . . . .
C34 C 0.2811(2) 0.1179(4) 0.0356(5) 0.105(3) Uani 1 1 d . . . . .
H34 H 0.276310 0.123397 -0.012017 0.126 Uiso 1 1 calc R . . . .
C28 C 0.63362(18) 0.4375(3) 0.7862(4) 0.0606(18) Uani 1 1 d . . . . .
C24 C 0.5150(2) 0.3227(4) 0.5540(4) 0.087(3) Uani 1 1 d . . . . .
C31 C 0.5923(2) 0.4254(5) 0.6548(4) 0.127(4) Uani 1 1 d . . . . .
H31 H 0.604252 0.454497 0.644326 0.152 Uiso 1 1 calc R . . . .
C39 C 0.5544(2) 0.3369(4) 0.3304(4) 0.091(3) Uani 1 1 d . . . . .
H39 H 0.546714 0.302651 0.303810 0.109 Uiso 1 1 calc R . . . .
C30 C 0.5883(2) 0.3655(5) 0.7394(4) 0.104(3) Uani 1 1 d . . . . .
H30 H 0.596878 0.353903 0.787479 0.125 Uiso 1 1 calc R . . . .
C41 C 0.5509(3) 0.4089(6) 0.4058(5) 0.129(5) Uani 1 1 d . . . . .
H41 H 0.538556 0.424718 0.427943 0.155 Uiso 1 1 calc R . . . .
C40 C 0.53902(19) 0.3553(5) 0.3676(4) 0.088(3) Uani 1 1 d . . . . .
C18 C 0.3201(2) 0.1379(4) 0.1602(4) 0.091(3) Uani 1 1 d D . . . .
C27 C 0.5582(2) 0.3355(5) 0.6808(4) 0.117(4) Uani 1 1 d . . . . .
H27 H 0.547869 0.304060 0.691456 0.141 Uiso 1 1 calc R . . . .
C26 C 0.5610(3) 0.3948(5) 0.5987(4) 0.118(3) Uani 1 1 d . U . . .
H26 H 0.551476 0.406179 0.550242 0.142 Uiso 1 1 calc R . . . .
C20 C 0.3113(2) 0.1430(5) 0.0926(4) 0.115(4) Uani 1 1 d D . . . .
H20 H 0.326593 0.165244 0.082164 0.138 Uiso 1 1 calc R . . . .
C19 C 0.2996(3) 0.1042(6) 0.1701(6) 0.153(5) Uani 1 1 d D U . . .
H19 H 0.306333 0.094570 0.218001 0.183 Uiso 1 1 calc R . . . .
C35 C 0.2673(3) 0.0805(5) 0.1133(5) 0.136(4) Uani 1 1 d D U . . .
H35 H 0.251527 0.059816 0.123926 0.163 Uiso 1 1 calc R . . . .


_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 Cu2 2.6365(15) 6_556 ?
Cu1 O10 2.128(5) . ?
Cu1 O5 1.957(4) 8_455 ?
Cu1 O4 1.970(4) 6_556 ?
Cu1 O8 1.973(5) 3_445 ?
Cu1 O1 1.952(5) . ?
Cu2 O6 1.956(5) 3_444 ?
Cu2 O9 2.107(6) . ?
Cu2 O2 1.964(5) 6 ?
Cu2 O3 1.946(5) . ?
Cu2 O7 1.963(5) 8_455 ?
O6 C28 1.190(8) . ?
O5 C28 1.298(9) . ?
O4 C32 1.257(9) . ?
O8 C36 1.187(9) . ?
O1 C1 1.202(9) . ?
O2 C1 1.292(9) . ?
O3 C32 1.305(10) . ?
O7 C36 1.295(9) . ?
C1 C2 1.532(7) . ?
C2 C3 1.313(11) . ?
C2 C7 1.358(13) . ?
C15 C14 1.404(11) . ?
C15 C16 1.403(9) . ?
C15 C10 1.418(10) . ?
C13 C14 1.402(9) . ?
C13 C21 1.356(10) . ?
C13 C12 1.498(10) . ?
C5 C4 1.352(15) . ?
C5 C8 1.443(11) . ?
C5 C6 1.291(12) . ?
C3 C4 1.410(12) . ?
C23 C12 1.427(9) . ?
C23 C24 1.163(9) . ?
C21 C22 1.148(10) . ?
C12 C11 1.385(10) . ?
C11 C10 1.403(9) . ?
C7 C6 1.381(11) . ?
C16 C17 1.212(11) . ?
C25 C24 1.427(9) . ?
C25 C27 1.331(11) . ?
C25 C26 1.366(13) . ?
C10 C9 1.460(11) . ?
C17 C18 1.418(10) . ?
C9 C8 1.206(11) . ?
C22 C40 1.468(10) . ?
C32 C33 1.476(9) . ?
C36 C37 1.496(10) . ?
C38 C37 1.310(11) . ?
C38 C39 1.490(10) . ?
C37 C42 1.387(11) . ?
C42 C41 1.383(12) . ?
C29 C28 1.454(9) . ?
C29 C31 1.429(11) . ?
C29 C30 1.307(12) . ?
C33 C34 1.315(12) . ?
C33 C35 1.297(8) . ?
C34 C20 1.389(10) . ?
C31 C26 1.464(10) . ?
C39 C40 1.342(12) . ?
C30 C27 1.453(10) . ?
C41 C40 1.455(14) . ?
C18 C20 1.315(8) . ?
C18 C19 1.281(8) . ?
C19 C35 1.419(12) . ?

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
O10 Cu1 Cu2 178.53(15) . 6_556 ?
O5 Cu1 Cu2 83.55(17) 8_455 6_556 ?
O5 Cu1 O10 97.9(2) 8_455 . ?
O5 Cu1 O4 169.0(2) 8_455 6_556 ?
O5 Cu1 O8 89.4(2) 8_455 3_445 ?
O4 Cu1 Cu2 85.55(17) 6_556 6_556 ?
O4 Cu1 O10 93.0(2) 6_556 . ?
O4 Cu1 O8 91.6(2) 6_556 3_445 ?
O8 Cu1 Cu2 86.07(18) 3_445 6_556 ?
O8 Cu1 O10 94.3(2) 3_445 . ?
O1 Cu1 Cu2 83.80(18) . 6_556 ?
O1 Cu1 O10 95.8(2) . . ?
O1 Cu1 O5 89.3(2) . 8_455 ?
O1 Cu1 O4 87.9(2) . 6_556 ?
O1 Cu1 O8 169.9(3) . 3_445 ?
O6 Cu2 Cu1 83.79(17) 3_444 6 ?
O6 Cu2 O9 96.7(2) 3_444 . ?
O6 Cu2 O2 90.0(2) 3_444 6 ?
O6 Cu2 O7 88.3(2) 3_444 8_455 ?
O9 Cu2 Cu1 178.93(17) . 6 ?
O2 Cu2 Cu1 84.2(2) 6 6 ?
O2 Cu2 O9 96.8(2) 6 . ?
O2 Cu2 O7 166.1(3) 6 8_455 ?
O3 Cu2 Cu1 84.00(18) . 6 ?
O3 Cu2 O6 167.8(3) . 3_444 ?
O3 Cu2 O9 95.5(2) . . ?
O3 Cu2 O2 89.3(2) . 6 ?
O3 Cu2 O7 89.5(2) . 8_455 ?
O7 Cu2 Cu1 81.88(19) 8_455 6 ?
O7 Cu2 O9 97.2(2) 8_455 . ?
C28 O6 Cu2 124.7(6) . 3_556 ?
C28 O5 Cu1 122.5(4) . 8_556 ?
C32 O4 Cu1 121.1(5) . 6 ?
C36 O8 Cu1 120.7(6) . 3 ?
C1 O1 Cu1 124.2(5) . . ?
C1 O2 Cu2 121.1(5) . 6_556 ?
C32 O3 Cu2 122.8(5) . . ?
C36 O7 Cu2 123.8(5) . 8_556 ?
O1 C1 O2 126.6(6) . . ?
O1 C1 C2 120.4(7) . . ?
O2 C1 C2 113.0(8) . . ?
C3 C2 C1 124.3(8) . . ?
C3 C2 C7 119.4(7) . . ?
C7 C2 C1 116.2(8) . . ?
C14 C15 C10 119.3(6) . . ?
C16 C15 C14 121.4(7) . . ?
C16 C15 C10 119.3(7) . . ?
C14 C13 C12 117.5(7) . . ?
C21 C13 C14 123.2(7) . . ?
C21 C13 C12 119.2(6) . . ?
C4 C5 C8 122.0(9) . . ?
C6 C5 C4 120.3(8) . . ?
C6 C5 C8 117.4(10) . . ?
C15 C14 C13 121.3(7) . . ?
C2 C3 C4 119.2(10) . . ?
C24 C23 C12 175.7(12) . . ?
C22 C21 C13 178.8(10) . . ?
C23 C12 C13 118.9(6) . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 C23 120.6(7) . . ?
C12 C11 C10 119.1(7) . . ?
C2 C7 C6 120.8(9) . . ?
C17 C16 C15 176.1(11) . . ?
C27 C25 C24 123.4(9) . . ?
C27 C25 C26 117.8(7) . . ?
C26 C25 C24 118.8(8) . . ?
C15 C10 C9 119.1(6) . . ?
C11 C10 C15 122.0(6) . . ?
C11 C10 C9 118.9(7) . . ?
C16 C17 C18 174.1(10) . . ?
C5 C4 C3 119.4(10) . . ?
C8 C9 C10 173.2(13) . . ?
C21 C22 C40 174.6(9) . . ?
C9 C8 C5 171.4(14) . . ?
C5 C6 C7 120.0(9) . . ?
O4 C32 O3 126.0(7) . . ?
O4 C32 C33 118.0(7) . . ?
O3 C32 C33 115.8(7) . . ?
O8 C36 O7 127.4(7) . . ?
O8 C36 C37 119.9(8) . . ?
O7 C36 C37 112.6(8) . . ?
C37 C38 C39 121.7(8) . . ?
C38 C37 C36 117.4(8) . . ?
C38 C37 C42 119.7(7) . . ?
C42 C37 C36 122.8(8) . . ?
C41 C42 C37 121.2(9) . . ?
C31 C29 C28 119.3(7) . . ?
C30 C29 C28 119.5(7) . . ?
C30 C29 C31 121.2(7) . . ?
C34 C33 C32 119.9(7) . . ?
C35 C33 C32 123.3(9) . . ?
C35 C33 C34 116.7(8) . . ?
C33 C34 C20 120.4(9) . . ?
O6 C28 O5 124.8(7) . . ?
O6 C28 C29 120.4(7) . . ?
O5 C28 C29 114.8(6) . . ?
C23 C24 C25 177.3(12) . . ?
C29 C31 C26 115.2(9) . . ?
C40 C39 C38 118.3(8) . . ?
C29 C30 C27 120.6(8) . . ?
C42 C41 C40 119.4(10) . . ?
C39 C40 C22 120.4(9) . . ?
C39 C40 C41 119.0(8) . . ?
C41 C40 C22 120.4(8) . . ?
C20 C18 C17 127.5(7) . . ?
C20 C18 C19 113.9(8) . . ?
C19 C18 C17 118.5(9) . . ?
C25 C27 C30 121.9(9) . . ?
C25 C26 C31 123.1(8) . . ?
C18 C20 C34 124.2(8) . . ?
C18 C19 C35 123.3(9) . . ?
C33 C35 C19 120.9(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.882 -0.660 -0.855 13622.9 3604.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
