# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_qophoq
_database_code_depnum_ccdc_archive 'CCDC 2260196'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H42 O6, 2(C2 H3 N)'
_chemical_formula_sum            'C38 H48 N2 O6'
_chemical_formula_weight         628.78

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   9.1464(4)
_cell_length_b                   9.8897(4)
_cell_length_c                   20.7789(8)
_cell_angle_alpha                77.342(2)
_cell_angle_beta                 77.4140(10)
_cell_angle_gamma                76.279(2)
_cell_volume                     1754.03(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      28.71

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22426
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         27.152
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7725
_reflns_number_gt                5296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX3
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+0.7940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7725
_refine_ls_number_parameters     497
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.50635(16) 0.40969(14) 0.44660(6) 0.0327(3) Uani 1 1 d . . . . .
O2 O 0.74148(15) 0.54299(14) 0.42002(7) 0.0361(3) Uani 1 1 d . . . . .
O3 O 0.25596(13) 0.77633(13) 0.29859(6) 0.0230(3) Uani 1 1 d . . . . .
O4 O 0.58411(13) 0.79553(13) 0.08154(6) 0.0228(3) Uani 1 1 d . . . . .
O5 O 1.0179(4) 0.4205(5) 0.1036(2) 0.0354(8) Uani 0.514(3) 1 d D U P A 1
O5* O 1.0251(4) 0.4550(5) 0.0728(2) 0.0354(8) Uani 0.486(3) 1 d D U P A 2
O6 O 0.84916(16) 0.24392(15) 0.13093(8) 0.0430(4) Uani 1 1 d . . . . .
C1 C 0.5009(2) 0.51701(19) 0.40466(8) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.6253(2) 0.60431(19) 0.39933(8) 0.0245(4) Uani 1 1 d . . . . .
C3 C 0.59228(19) 0.75638(19) 0.37023(8) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.47305(19) 0.79734(19) 0.33788(8) 0.0225(4) Uani 1 1 d . . . . .
H4A H 0.450365 0.893719 0.317132 0.027 Uiso 1 1 calc R U . . .
C5 C 0.37544(19) 0.70471(19) 0.33219(8) 0.0213(4) Uani 1 1 d . . . . .
C6 C 0.3843(2) 0.56792(19) 0.36092(8) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.6908(2) 0.8555(2) 0.37725(9) 0.0284(4) Uani 1 1 d . . . . .
C8 C 0.6962(3) 0.8442(3) 0.45155(11) 0.0468(6) Uani 1 1 d . . . . .
H8A H 0.743773 0.747583 0.469574 0.070 Uiso 1 1 calc R U . . .
H8B H 0.591970 0.867509 0.476342 0.070 Uiso 1 1 calc R U . . .
H8C H 0.756144 0.910451 0.456211 0.070 Uiso 1 1 calc R U . . .
C9 C 0.8528(2) 0.8166(3) 0.33895(12) 0.0501(6) Uani 1 1 d . . . . .
H9A H 0.895311 0.716942 0.354496 0.075 Uiso 1 1 calc R U . . .
H9B H 0.916684 0.876030 0.346789 0.075 Uiso 1 1 calc R U . . .
H9C H 0.850360 0.831804 0.290940 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6232(3) 1.0086(2) 0.35136(14) 0.0521(6) Uani 1 1 d . . . . .
H10A H 0.626009 1.021852 0.302991 0.078 Uiso 1 1 calc R U . . .
H10B H 0.682841 1.070568 0.360312 0.078 Uiso 1 1 calc R U . . .
H10C H 0.517059 1.032226 0.374064 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2797(2) 0.4710(2) 0.35644(9) 0.0299(4) Uani 1 1 d . . . . .
C12 C 0.2165(3) 0.5125(2) 0.29038(10) 0.0424(5) Uani 1 1 d . . . . .
H12A H 0.166577 0.438401 0.286033 0.064 Uiso 1 1 calc R U . . .
H12B H 0.300681 0.523675 0.252583 0.064 Uiso 1 1 calc R U . . .
H12C H 0.142087 0.601992 0.290495 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1458(2) 0.4800(2) 0.41577(10) 0.0399(5) Uani 1 1 d . . . . .
H13A H 0.185854 0.455486 0.457813 0.060 Uiso 1 1 calc R U . . .
H13B H 0.081417 0.413851 0.415606 0.060 Uiso 1 1 calc R U . . .
H13C H 0.084973 0.576491 0.411685 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3673(3) 0.3177(2) 0.35879(10) 0.0391(5) Uani 1 1 d . . . . .
H14A H 0.395748 0.280516 0.403085 0.059 Uiso 1 1 calc R U . . .
H14B H 0.459910 0.314599 0.324471 0.059 Uiso 1 1 calc R U . . .
H14C H 0.302381 0.259976 0.350311 0.059 Uiso 1 1 calc R U . . .
C15 C 0.29306(19) 0.83445(18) 0.23173(8) 0.0188(4) Uani 1 1 d . . . . .
C16 C 0.18604(19) 0.94548(18) 0.20610(9) 0.0217(4) Uani 1 1 d . . . . .
H16A H 0.095505 0.982182 0.234423 0.026 Uiso 1 1 calc R U . . .
C17 C 0.21257(19) 1.00238(18) 0.13869(9) 0.0217(4) Uani 1 1 d . . . . .
H17A H 0.139495 1.078611 0.120613 0.026 Uiso 1 1 calc R U . . .
C18 C 0.34458(19) 0.94951(17) 0.09717(8) 0.0192(4) Uani 1 1 d . . . . .
H18A H 0.362119 0.988283 0.050755 0.023 Uiso 1 1 calc R U . . .
C19 C 0.45011(18) 0.83960(17) 0.12437(8) 0.0176(4) Uani 1 1 d . . . . .
C20 C 0.42740(18) 0.78016(18) 0.19177(8) 0.0191(4) Uani 1 1 d . . . . .
H20A H 0.501211 0.704896 0.209975 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8837(4) 0.4778(3) 0.1082(3) 0.0251(8) Uani 0.514(3) 1 d D U P A 1
C21* C 0.8866(4) 0.4826(3) 0.0923(3) 0.0251(8) Uani 0.486(3) 1 d D U P A 2
C22 C 0.7862(2) 0.3659(2) 0.11501(10) 0.0310(5) Uani 1 1 d D . . . .
C23 C 0.62390(19) 0.4115(2) 0.10774(9) 0.0246(4) Uani 1 1 d . . . . .
C24 C 0.57168(19) 0.55163(19) 0.09928(8) 0.0227(4) Uani 1 1 d . . . . .
H24A H 0.467193 0.585037 0.095241 0.027 Uiso 1 1 calc R U . . .
C25 C 0.66265(19) 0.65753(19) 0.09573(8) 0.0214(4) Uani 1 1 d . . . . .
C26 C 0.81223(19) 0.6302(2) 0.09973(8) 0.0237(4) Uani 1 1 d D . . . .
C27 C 0.5298(2) 0.3021(2) 0.10961(9) 0.0260(4) Uani 1 1 d . . . . .
C28 C 0.6077(2) 0.2164(2) 0.05338(9) 0.0305(4) Uani 1 1 d . . . . .
H28A H 0.709994 0.166241 0.061402 0.046 Uiso 1 1 calc R U . . .
H28B H 0.616165 0.280583 0.010113 0.046 Uiso 1 1 calc R U . . .
H28C H 0.546484 0.147722 0.052880 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3681(2) 0.3725(2) 0.09780(10) 0.0314(5) Uani 1 1 d . . . . .
H29A H 0.316051 0.426355 0.133518 0.047 Uiso 1 1 calc R U . . .
H29B H 0.311515 0.299828 0.097855 0.047 Uiso 1 1 calc R U . . .
H29C H 0.372937 0.436486 0.054434 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5195(2) 0.2022(2) 0.17746(10) 0.0357(5) Uani 1 1 d . . . . .
H30A H 0.470511 0.256871 0.213188 0.054 Uiso 1 1 calc R U . . .
H30B H 0.622467 0.153167 0.184897 0.054 Uiso 1 1 calc R U . . .
H30C H 0.458781 0.132594 0.177677 0.054 Uiso 1 1 calc R U . . .
C31 C 0.90683(19) 0.7382(2) 0.10061(8) 0.0289(4) Uani 1 1 d D . . . .
C32 C 0.9938(5) 0.6698(4) 0.1613(2) 0.0320(10) Uani 0.514(3) 1 d D . P A 1
H32A H 0.919368 0.658889 0.202954 0.048 Uiso 0.514(3) 1 calc R U P A 1
H32B H 1.060900 0.731081 0.164534 0.048 Uiso 0.514(3) 1 calc R U P A 1
H32C H 1.055247 0.576819 0.154244 0.048 Uiso 0.514(3) 1 calc R U P A 1
C33 C 1.0257(4) 0.7322(5) 0.03689(18) 0.0416(12) Uani 0.514(3) 1 d D . P A 1
H33A H 1.081733 0.634634 0.036606 0.062 Uiso 0.514(3) 1 calc R U P A 1
H33B H 1.097218 0.793120 0.035204 0.062 Uiso 0.514(3) 1 calc R U P A 1
H33C H 0.974594 0.764982 -0.002176 0.062 Uiso 0.514(3) 1 calc R U P A 1
C34 C 0.8159(5) 0.8769(4) 0.1103(3) 0.0417(12) Uani 0.514(3) 1 d D . P A 1
H34A H 0.739027 0.866891 0.151081 0.063 Uiso 0.514(3) 1 calc R U P A 1
H34B H 0.764806 0.919714 0.071691 0.063 Uiso 0.514(3) 1 calc R U P A 1
H34C H 0.882743 0.937500 0.114470 0.063 Uiso 0.514(3) 1 calc R U P A 1
C32* C 0.9287(4) 0.8469(4) 0.03103(16) 0.0292(10) Uani 0.486(3) 1 d D . P A 2
H32D H 0.980105 0.794205 -0.005206 0.044 Uiso 0.486(3) 1 calc R U P A 2
H32E H 0.990854 0.912529 0.034245 0.044 Uiso 0.486(3) 1 calc R U P A 2
H32F H 0.828457 0.900124 0.021597 0.044 Uiso 0.486(3) 1 calc R U P A 2
C33* C 0.8184(5) 0.8409(4) 0.1514(2) 0.0255(10) Uani 0.486(3) 1 d D . P A 2
H33D H 0.798360 0.785481 0.196568 0.038 Uiso 0.486(3) 1 calc R U P A 2
H33E H 0.721205 0.891855 0.137698 0.038 Uiso 0.486(3) 1 calc R U P A 2
H33F H 0.880800 0.908816 0.151509 0.038 Uiso 0.486(3) 1 calc R U P A 2
C34* C 1.0652(4) 0.6862(4) 0.1183(3) 0.0329(11) Uani 0.486(3) 1 d D . P A 2
H34D H 1.060007 0.619073 0.160706 0.049 Uiso 0.486(3) 1 calc R U P A 2
H34E H 1.104992 0.766742 0.122869 0.049 Uiso 0.486(3) 1 calc R U P A 2
H34F H 1.133226 0.639347 0.082752 0.049 Uiso 0.486(3) 1 calc R U P A 2
N1S N 0.7160(3) 0.4803(2) 0.26271(10) 0.0676(7) Uani 1 1 d D . . . .
C1S C 0.8131(3) 0.3871(2) 0.26832(11) 0.0430(5) Uani 1 1 d D . . . .
C2S C 0.9392(3) 0.2670(3) 0.27311(19) 0.0758(10) Uani 1 1 d D . . . .
H2S1 H 0.905306 0.181567 0.270775 0.114 Uiso 1 1 calc R U . . .
H2S2 H 0.974027 0.254681 0.315791 0.114 Uiso 1 1 calc R U . . .
H2S3 H 1.023442 0.283412 0.236011 0.114 Uiso 1 1 calc R U . . .
N2S N 1.1175(4) 1.0165(3) 0.40589(13) 0.0508(9) Uani 0.701(4) 1 d D . P B 1
C3S C 1.1481(3) 0.9212(3) 0.44535(14) 0.0352(8) Uani 0.701(4) 1 d D . P B 1
C4S C 1.1884(11) 0.8002(8) 0.4961(3) 0.049(3) Uani 0.701(4) 1 d D . P B 1
H4S1 H 1.160751 0.717388 0.486861 0.073 Uiso 0.701(4) 1 calc R U P B 1
H4S2 H 1.133039 0.819618 0.540184 0.073 Uiso 0.701(4) 1 calc R U P B 1
H4S3 H 1.298655 0.781599 0.495743 0.073 Uiso 0.701(4) 1 calc R U P B 1
N2* N 0.9911(9) 0.8959(7) 0.5905(3) 0.051(2) Uani 0.299(4) 1 d D . P B 2
C3* C 1.0704(8) 0.8486(8) 0.5477(3) 0.039(2) Uani 0.299(4) 1 d D . P B 2
C4* C 1.175(3) 0.786(2) 0.4941(6) 0.055(7) Uani 0.299(4) 1 d D . P B 2
H4S4 H 1.235943 0.854983 0.467066 0.082 Uiso 0.299(4) 1 calc R U P B 2
H4S5 H 1.117290 0.760256 0.465830 0.082 Uiso 0.299(4) 1 calc R U P B 2
H4S6 H 1.243364 0.701808 0.513185 0.082 Uiso 0.299(4) 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
O1 C1 1.215(2) . ?
O2 C2 1.208(2) . ?
O3 C15 1.383(2) . ?
O3 C5 1.390(2) . ?
O4 C25 1.384(2) . ?
O4 C19 1.3875(19) . ?
O5 C21 1.217(3) . ?
O5* C21* 1.226(3) . ?
O6 C22 1.214(2) . ?
C1 C6 1.478(2) . ?
C1 C2 1.557(3) . ?
C2 C3 1.478(3) . ?
C3 C4 1.340(2) . ?
C3 C7 1.528(3) . ?
C4 C5 1.460(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.345(2) . ?
C6 C11 1.535(3) . ?
C7 C10 1.520(3) . ?
C7 C9 1.525(3) . ?
C7 C8 1.534(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.534(3) . ?
C11 C13 1.538(3) . ?
C11 C12 1.540(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.381(2) . ?
C15 C20 1.388(2) . ?
C16 C17 1.381(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.380(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.386(2) . ?
C20 H20A 0.9500 . ?
C21 C26 1.482(3) . ?
C21 C22 1.544(4) . ?
C21* C26 1.483(3) . ?
C21* C22 1.572(4) . ?
C22 C23 1.477(2) . ?
C23 C24 1.340(2) . ?
C23 C27 1.524(3) . ?
C24 C25 1.465(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.348(2) . ?
C26 C31 1.530(3) . ?
C27 C29 1.525(2) . ?
C27 C30 1.533(3) . ?
C27 C28 1.542(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.456(3) . ?
C31 C34* 1.515(3) . ?
C31 C33 1.521(3) . ?
C31 C32 1.579(3) . ?
C31 C33* 1.584(3) . ?
C31 C32* 1.606(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32* H32D 0.9800 . ?
C32* H32E 0.9800 . ?
C32* H32F 0.9800 . ?
C33* H33D 0.9800 . ?
C33* H33E 0.9800 . ?
C33* H33F 0.9800 . ?
C34* H34D 0.9800 . ?
C34* H34E 0.9800 . ?
C34* H34F 0.9800 . ?
N1S C1S 1.123(3) . ?
C1S C2S 1.449(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
N2S C3S 1.129(3) . ?
C3S C4S 1.445(5) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
N2* C3* 1.129(4) . ?
C3* C4* 1.447(5) . ?
C4* H4S4 0.9800 . ?
C4* H4S5 0.9800 . ?
C4* H4S6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 O3 C5 117.58(13) . . ?
C25 O4 C19 118.59(13) . . ?
O1 C1 C6 124.23(17) . . ?
O1 C1 C2 115.91(16) . . ?
C6 C1 C2 119.85(15) . . ?
O2 C2 C3 124.72(18) . . ?
O2 C2 C1 117.51(17) . . ?
C3 C2 C1 117.77(15) . . ?
C4 C3 C2 115.10(17) . . ?
C4 C3 C7 124.14(17) . . ?
C2 C3 C7 120.75(15) . . ?
C3 C4 C5 124.80(17) . . ?
C3 C4 H4A 117.6 . . ?
C5 C4 H4A 117.6 . . ?
C6 C5 O3 120.70(16) . . ?
C6 C5 C4 126.29(16) . . ?
O3 C5 C4 112.69(15) . . ?
C5 C6 C1 113.04(16) . . ?
C5 C6 C11 126.51(16) . . ?
C1 C6 C11 120.24(16) . . ?
C10 C7 C9 109.34(18) . . ?
C10 C7 C3 111.10(16) . . ?
C9 C7 C3 110.38(17) . . ?
C10 C7 C8 107.06(18) . . ?
C9 C7 C8 109.43(18) . . ?
C3 C7 C8 109.45(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C6 110.84(17) . . ?
C14 C11 C13 109.97(17) . . ?
C6 C11 C13 108.18(15) . . ?
C14 C11 C12 106.03(16) . . ?
C6 C11 C12 112.46(16) . . ?
C13 C11 C12 109.34(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 O3 116.39(14) . . ?
C16 C15 C20 121.73(15) . . ?
O3 C15 C20 121.82(15) . . ?
C15 C16 C17 119.05(15) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C16 C17 C18 120.74(16) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 118.87(16) . . ?
C19 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C18 C19 C20 121.95(15) . . ?
C18 C19 O4 116.68(14) . . ?
C20 C19 O4 121.30(15) . . ?
C19 C20 C15 117.66(15) . . ?
C19 C20 H20A 121.2 . . ?
C15 C20 H20A 121.2 . . ?
O5 C21 C26 129.9(3) . . ?
O5 C21 C22 109.3(3) . . ?
C26 C21 C22 120.3(2) . . ?
O5* C21* C26 118.8(3) . . ?
O5* C21* C22 122.7(3) . . ?
C26 C21* C22 118.4(2) . . ?
O6 C22 C23 124.49(19) . . ?
O6 C22 C21 115.6(2) . . ?
C23 C22 C21 119.7(2) . . ?
O6 C22 C21* 118.5(2) . . ?
C23 C22 C21* 116.6(2) . . ?
C24 C23 C22 114.85(17) . . ?
C24 C23 C27 125.07(16) . . ?
C22 C23 C27 120.08(16) . . ?
C23 C24 C25 125.30(16) . . ?
C23 C24 H24A 117.3 . . ?
C25 C24 H24A 117.3 . . ?
C26 C25 O4 120.45(17) . . ?
C26 C25 C24 125.71(17) . . ?
O4 C25 C24 113.61(14) . . ?
C25 C26 C21 113.9(2) . . ?
C25 C26 C21* 111.8(2) . . ?
C25 C26 C31 126.54(17) . . ?
C21 C26 C31 119.40(19) . . ?
C21* C26 C31 120.99(19) . . ?
C23 C27 C29 111.33(15) . . ?
C23 C27 C30 110.66(15) . . ?
C29 C27 C30 108.54(16) . . ?
C23 C27 C28 108.49(15) . . ?
C29 C27 C28 108.24(15) . . ?
C30 C27 C28 109.54(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 116.8(3) . . ?
C34 C31 C26 114.0(2) . . ?
C34* C31 C26 119.3(2) . . ?
C33 C31 C26 104.0(2) . . ?
C34 C31 C32 110.1(3) . . ?
C33 C31 C32 107.0(2) . . ?
C26 C31 C32 104.0(2) . . ?
C34* C31 C33* 105.1(2) . . ?
C26 C31 C33* 110.62(19) . . ?
C34* C31 C32* 105.2(2) . . ?
C26 C31 C32* 112.97(19) . . ?
C33* C31 C32* 102.0(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32* H32D 109.5 . . ?
C31 C32* H32E 109.5 . . ?
H32D C32* H32E 109.5 . . ?
C31 C32* H32F 109.5 . . ?
H32D C32* H32F 109.5 . . ?
H32E C32* H32F 109.5 . . ?
C31 C33* H33D 109.5 . . ?
C31 C33* H33E 109.5 . . ?
H33D C33* H33E 109.5 . . ?
C31 C33* H33F 109.5 . . ?
H33D C33* H33F 109.5 . . ?
H33E C33* H33F 109.5 . . ?
C31 C34* H34D 109.5 . . ?
C31 C34* H34E 109.5 . . ?
H34D C34* H34E 109.5 . . ?
C31 C34* H34F 109.5 . . ?
H34D C34* H34F 109.5 . . ?
H34E C34* H34F 109.5 . . ?
N1S C1S C2S 178.0(3) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N2S C3S C4S 179.3(7) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N2* C3* C4* 178.4(12) . . ?
C3* C4* H4S4 109.5 . . ?
C3* C4* H4S5 109.5 . . ?
H4S4 C4* H4S5 109.5 . . ?
C3* C4* H4S6 109.5 . . ?
H4S4 C4* H4S6 109.5 . . ?
H4S5 C4* H4S6 109.5 . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.050

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

data_cusqoph2
_database_code_depnum_ccdc_archive 'CCDC 2260198'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H114 Cu2 O15'
_chemical_formula_sum            'C80 H114 Cu2 O15'
_chemical_formula_weight         1442.79

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   11.2133(5)
_cell_length_b                   14.5574(7)
_cell_length_c                   14.7287(7)
_cell_angle_alpha                112.212(2)
_cell_angle_beta                 100.457(2)
_cell_angle_gamma                110.623(2)
_cell_volume                     1941.00(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.04

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.610
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22303
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_full        25.055
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6868
_reflns_number_gt                4408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX3
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+4.2580P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6868
_refine_ls_number_parameters     464
_refine_ls_number_restraints     438
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.35857(5) 0.17725(5) 0.33077(5) 0.0333(2) Uani 1 1 d . U . . .
O1 O 0.4104(3) 0.2259(3) 0.2319(2) 0.0302(8) Uani 1 1 d . . . . .
O2 O 0.1795(3) 0.1539(3) 0.2565(2) 0.0267(7) Uani 1 1 d . . . . .
O3 O 0.2189(3) 0.3212(2) -0.0158(2) 0.0254(7) Uani 1 1 d . . . . .
O4 O 0.2179(3) 0.6573(2) 0.2222(2) 0.0273(7) Uani 1 1 d . . . . .
O5 O 0.4558(3) 0.7669(3) 0.5790(2) 0.0273(7) Uani 1 1 d . . . . .
O6 O 0.6849(3) 0.8396(2) 0.5530(2) 0.0246(7) Uani 1 1 d . . . . .
O7 O 0.3193(3) -0.0147(3) 0.2376(2) 0.0347(7) Uani 1 1 d D U . . .
C1 C 0.3154(4) 0.2356(3) 0.1790(3) 0.0201(9) Uani 1 1 d . . . . .
C2 C 0.1838(4) 0.1927(3) 0.1913(3) 0.0182(9) Uani 1 1 d . . . . .
C3 C 0.0685(4) 0.1947(3) 0.1330(3) 0.0192(9) Uani 1 1 d . . . . .
C4 C 0.0929(4) 0.2411(4) 0.0695(3) 0.0221(10) Uani 1 1 d . . . . .
H4A H 0.019478 0.244343 0.029317 0.026 Uiso 1 1 calc R U . . .
C5 C 0.2217(4) 0.2848(3) 0.0598(3) 0.0217(10) Uani 1 1 d . . . . .
C6 C 0.3372(4) 0.2873(3) 0.1126(3) 0.0193(9) Uani 1 1 d . . . . .
C7 C -0.0725(4) 0.1452(4) 0.1410(3) 0.0262(10) Uani 1 1 d . . . . .
C8 C -0.1761(5) 0.1605(5) 0.0733(4) 0.0445(14) Uani 1 1 d . . . . .
H8A H -0.183646 0.124211 -0.000208 0.067 Uiso 1 1 calc R U . . .
H8B H -0.145931 0.240500 0.098088 0.067 Uiso 1 1 calc R U . . .
H8C H -0.265501 0.126561 0.078374 0.067 Uiso 1 1 calc R U . . .
C9 C -0.1233(5) 0.0205(4) 0.1025(4) 0.0352(12) Uani 1 1 d . . . . .
H9A H -0.132292 -0.016631 0.028772 0.053 Uiso 1 1 calc R U . . .
H9B H -0.212532 -0.011333 0.108569 0.053 Uiso 1 1 calc R U . . .
H9C H -0.057894 0.009227 0.145469 0.053 Uiso 1 1 calc R U . . .
C10 C -0.0628(5) 0.2032(4) 0.2554(4) 0.0356(12) Uani 1 1 d . . . . .
H10A H -0.000853 0.190287 0.299572 0.053 Uiso 1 1 calc R U . . .
H10B H -0.153737 0.172485 0.259039 0.053 Uiso 1 1 calc R U . . .
H10C H -0.027477 0.283715 0.280553 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4801(4) 0.3353(4) 0.1070(3) 0.0266(10) Uani 1 1 d . . . . .
C12 C 0.4946(5) 0.4038(5) 0.0481(4) 0.0437(14) Uani 1 1 d . . . . .
H12A H 0.430107 0.355566 -0.024893 0.066 Uiso 1 1 calc R U . . .
H12B H 0.588196 0.433425 0.048778 0.066 Uiso 1 1 calc R U . . .
H12C H 0.474916 0.465887 0.082692 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5873(5) 0.4178(5) 0.2189(4) 0.0484(15) Uani 1 1 d . . . . .
H13A H 0.588927 0.377950 0.259525 0.073 Uiso 1 1 calc R U . . .
H13B H 0.563590 0.477384 0.253527 0.073 Uiso 1 1 calc R U . . .
H13C H 0.677713 0.450577 0.214937 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5112(5) 0.2402(5) 0.0520(4) 0.0443(13) Uani 1 1 d . . . . .
H14A H 0.506503 0.197617 0.090436 0.066 Uiso 1 1 calc R U . . .
H14B H 0.603230 0.270559 0.049969 0.066 Uiso 1 1 calc R U . . .
H14C H 0.444153 0.190812 -0.020002 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1987(4) 0.4140(4) 0.0062(3) 0.0221(10) Uani 1 1 d . . . . .
C16 C 0.1540(4) 0.4293(4) -0.0787(3) 0.0249(10) Uani 1 1 d . . . . .
H16A H 0.134108 0.375310 -0.148294 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1387(4) 0.5241(4) -0.0607(3) 0.0269(10) Uani 1 1 d . . . . .
H17A H 0.109625 0.535461 -0.118536 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1651(4) 0.6028(4) 0.0400(4) 0.0277(11) Uani 1 1 d . . . . .
H18A H 0.155079 0.668063 0.052013 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2066(4) 0.5837(4) 0.1230(3) 0.0238(10) Uani 1 1 d . . . . .
C20 C 0.2253(4) 0.4920(4) 0.1083(3) 0.0216(10) Uani 1 1 d . . . . .
H20A H 0.255800 0.481563 0.166482 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4461(4) 0.7546(3) 0.4861(3) 0.0209(10) Uani 1 1 d . . . . .
C22 C 0.5767(4) 0.7965(3) 0.4719(3) 0.0222(10) Uani 1 1 d . . . . .
C23 C 0.5838(4) 0.7886(4) 0.3727(3) 0.0245(10) Uani 1 1 d . . . . .
C24 C 0.4588(5) 0.7377(4) 0.2942(4) 0.0278(11) Uani 1 1 d . . . . .
H24A H 0.456823 0.728823 0.226536 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3337(4) 0.6979(4) 0.3083(3) 0.0237(10) Uani 1 1 d . . . . .
C26 C 0.3185(4) 0.7048(3) 0.4017(3) 0.0224(10) Uani 1 1 d . . . . .
C27 C 0.7197(5) 0.8385(4) 0.3600(4) 0.0360(12) Uani 1 1 d . . . . .
C28 C 0.8076(5) 0.7839(5) 0.3850(5) 0.0536(16) Uani 1 1 d . . . . .
H28A H 0.826051 0.798438 0.458035 0.080 Uiso 1 1 calc R U . . .
H28B H 0.894202 0.815612 0.375397 0.080 Uiso 1 1 calc R U . . .
H28C H 0.758297 0.702997 0.337505 0.080 Uiso 1 1 calc R U . . .
C29 C 0.6989(5) 0.8194(6) 0.2470(4) 0.0582(18) Uani 1 1 d . . . . .
H29A H 0.643582 0.853865 0.229636 0.087 Uiso 1 1 calc R U . . .
H29B H 0.651800 0.738887 0.197854 0.087 Uiso 1 1 calc R U . . .
H29C H 0.788001 0.853278 0.241554 0.087 Uiso 1 1 calc R U . . .
C30 C 0.7968(5) 0.9649(4) 0.4345(4) 0.0408(13) Uani 1 1 d . . . . .
H30A H 0.813121 0.979329 0.507374 0.061 Uiso 1 1 calc R U . . .
H30B H 0.742030 0.999957 0.417578 0.061 Uiso 1 1 calc R U . . .
H30C H 0.884503 0.996370 0.426256 0.061 Uiso 1 1 calc R U . . .
C31 C 0.1774(4) 0.6608(4) 0.4122(4) 0.0307(11) Uani 1 1 d . . . . .
C32 C 0.0980(5) 0.7173(5) 0.3811(5) 0.0477(14) Uani 1 1 d . . . . .
H32A H 0.146344 0.797794 0.430378 0.072 Uiso 1 1 calc R U . . .
H32B H 0.006368 0.685382 0.383479 0.072 Uiso 1 1 calc R U . . .
H32C H 0.090137 0.704937 0.309679 0.072 Uiso 1 1 calc R U . . .
C33 C 0.0950(5) 0.5332(4) 0.3339(4) 0.0421(13) Uani 1 1 d . . . . .
H33A H 0.141140 0.494122 0.354232 0.063 Uiso 1 1 calc R U . . .
H33B H 0.089438 0.520193 0.262570 0.063 Uiso 1 1 calc R U . . .
H33C H 0.002597 0.504818 0.335525 0.063 Uiso 1 1 calc R U . . .
C34 C 0.1808(5) 0.6739(6) 0.5188(4) 0.0611(19) Uani 1 1 d . . . . .
H34A H 0.222695 0.630834 0.535896 0.092 Uiso 1 1 calc R U . . .
H34B H 0.087341 0.646218 0.518495 0.092 Uiso 1 1 calc R U . . .
H34C H 0.234633 0.753095 0.571619 0.092 Uiso 1 1 calc R U . . .
C35 C 0.4404(5) -0.0274(4) 0.2378(4) 0.0419(13) Uani 1 1 d D . . . .
H35A H 0.414889 -0.107615 0.196673 0.050 Uiso 1 1 calc R U . . .
H35B H 0.498557 0.000242 0.310923 0.050 Uiso 1 1 calc R U . . .
C36 C 0.5184(5) 0.0361(5) 0.1914(4) 0.0451(14) Uani 1 1 d D . . . .
H36A H 0.595948 0.020799 0.185951 0.068 Uiso 1 1 calc R U . . .
H36B H 0.552293 0.116432 0.236533 0.068 Uiso 1 1 calc R U . . .
H36C H 0.458495 0.013052 0.121171 0.068 Uiso 1 1 calc R U . . .
C37 C 0.2346(4) -0.0858(4) 0.2701(4) 0.0368(12) Uani 1 1 d D . . . .
H37A H 0.278696 -0.057322 0.346389 0.044 Uiso 1 1 calc R U . . .
H37B H 0.224080 -0.162247 0.231960 0.044 Uiso 1 1 calc R U . . .
C38 C 0.0977(4) -0.0896(4) 0.2485(4) 0.0334(12) Uani 1 1 d D . . . .
H38A H 0.039588 -0.141815 0.267608 0.050 Uiso 1 1 calc R U . . .
H38B H 0.055708 -0.114815 0.173504 0.050 Uiso 1 1 calc R U . . .
H38C H 0.107648 -0.014785 0.290211 0.050 Uiso 1 1 calc R U . . .
O1S O 0.4299(8) 0.4039(7) 0.4658(9) 0.083(3) Uani 0.5 1 d D U P A -1
C1S C 0.3285(11) 0.4406(11) 0.4577(12) 0.072(3) Uani 0.5 1 d D U P A -1
H1SA H 0.285035 0.420942 0.383704 0.087 Uiso 0.5 1 calc R U P A -1
H1SB H 0.371006 0.522943 0.501323 0.087 Uiso 0.5 1 calc R U P A -1
C2S C 0.2245(12) 0.3861(10) 0.4943(10) 0.063(2) Uani 0.5 1 d D U P A -1
H2SA H 0.154753 0.411707 0.489791 0.095 Uiso 0.5 1 calc R U P A -1
H2SB H 0.268267 0.405721 0.567449 0.095 Uiso 0.5 1 calc R U P A -1
H2SC H 0.181575 0.304780 0.449900 0.095 Uiso 0.5 1 calc R U P A -1
C3S C 0.5542(10) 0.4836(10) 0.4705(8) 0.072(3) Uani 0.5 1 d D U P A -1
H3SA H 0.536889 0.528396 0.438196 0.087 Uiso 0.5 1 calc R U P A -1
H3SB H 0.605277 0.447059 0.436487 0.087 Uiso 0.5 1 calc R U P A -1
C4S C 0.6262(13) 0.5521(11) 0.5860(8) 0.063(2) Uani 0.5 1 d D U P A -1
H4SA H 0.716136 0.610989 0.601829 0.095 Uiso 0.5 1 calc R U P A -1
H4SB H 0.637744 0.504464 0.615608 0.095 Uiso 0.5 1 calc R U P A -1
H4SC H 0.572379 0.586349 0.616996 0.095 Uiso 0.5 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 O5 1.936(3) 2_666 ?
Cu1 O1 1.938(3) . ?
Cu1 O6 1.940(3) 2_666 ?
Cu1 O2 1.946(3) . ?
Cu1 O7 2.429(4) . ?
O1 C1 1.285(5) . ?
O2 C2 1.284(5) . ?
O3 C15 1.375(5) . ?
O3 C5 1.403(5) . ?
O4 C25 1.392(5) . ?
O4 C19 1.397(5) . ?
O5 C21 1.289(5) . ?
O6 C22 1.290(5) . ?
O7 C37 1.432(4) . ?
O7 C35 1.433(4) . ?
C1 C6 1.447(6) . ?
C1 C2 1.461(6) . ?
C2 C3 1.432(6) . ?
C3 C4 1.358(6) . ?
C3 C7 1.536(6) . ?
C4 C5 1.417(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.365(6) . ?
C6 C11 1.538(6) . ?
C7 C9 1.522(6) . ?
C7 C8 1.525(6) . ?
C7 C10 1.535(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.514(7) . ?
C11 C13 1.540(6) . ?
C11 C12 1.537(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.388(6) . ?
C15 C20 1.396(6) . ?
C16 C17 1.382(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.367(6) . ?
C20 H20A 0.9500 . ?
C21 C26 1.436(6) . ?
C21 C22 1.463(6) . ?
C22 C23 1.440(6) . ?
C23 C24 1.372(6) . ?
C23 C27 1.520(6) . ?
C24 C25 1.404(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(6) . ?
C26 C31 1.545(6) . ?
C27 C30 1.532(7) . ?
C27 C29 1.538(7) . ?
C27 C28 1.542(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.501(7) . ?
C31 C32 1.526(7) . ?
C31 C33 1.556(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.488(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.486(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1S C1S 1.422(5) . ?
O1S C3S 1.434(5) . ?
C1S C2S 1.476(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S C4S 1.480(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cu1 O1 95.12(12) 2_666 . ?
O5 Cu1 O6 83.11(12) 2_666 2_666 ?
O1 Cu1 O6 168.19(13) . 2_666 ?
O5 Cu1 O2 167.83(13) 2_666 . ?
O1 Cu1 O2 83.19(12) . . ?
O6 Cu1 O2 96.06(12) 2_666 . ?
O5 Cu1 O7 94.72(11) 2_666 . ?
O1 Cu1 O7 98.50(12) . . ?
O6 Cu1 O7 93.29(11) 2_666 . ?
O2 Cu1 O7 97.45(11) . . ?
C1 O1 Cu1 112.1(3) . . ?
C2 O2 Cu1 112.1(3) . . ?
C15 O3 C5 117.2(3) . . ?
C25 O4 C19 118.3(3) . . ?
C21 O5 Cu1 113.0(3) . 2_666 ?
C22 O6 Cu1 112.3(3) . 2_666 ?
C37 O7 C35 111.4(4) . . ?
C37 O7 Cu1 112.4(3) . . ?
C35 O7 Cu1 114.9(3) . . ?
O1 C1 C6 122.4(4) . . ?
O1 C1 C2 115.8(4) . . ?
C6 C1 C2 121.8(4) . . ?
O2 C2 C3 123.4(4) . . ?
O2 C2 C1 115.8(4) . . ?
C3 C2 C1 120.9(4) . . ?
C4 C3 C2 115.1(4) . . ?
C4 C3 C7 123.2(4) . . ?
C2 C3 C7 121.7(4) . . ?
C3 C4 C5 123.7(4) . . ?
C3 C4 H4A 118.2 . . ?
C5 C4 H4A 118.2 . . ?
C6 C5 O3 121.6(4) . . ?
C6 C5 C4 125.3(4) . . ?
O3 C5 C4 112.9(4) . . ?
C5 C6 C1 113.1(4) . . ?
C5 C6 C11 127.7(4) . . ?
C1 C6 C11 119.2(4) . . ?
C9 C7 C8 108.4(4) . . ?
C9 C7 C10 109.7(4) . . ?
C8 C7 C10 108.2(4) . . ?
C9 C7 C3 109.1(4) . . ?
C8 C7 C3 111.2(4) . . ?
C10 C7 C3 110.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C6 109.2(4) . . ?
C14 C11 C13 111.0(4) . . ?
C6 C11 C13 109.6(4) . . ?
C14 C11 C12 108.3(4) . . ?
C6 C11 C12 113.6(4) . . ?
C13 C11 C12 105.1(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C16 116.6(4) . . ?
O3 C15 C20 122.7(4) . . ?
C16 C15 C20 120.6(4) . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C19 118.3(4) . . ?
C17 C18 H18A 120.9 . . ?
C19 C18 H18A 120.9 . . ?
C20 C19 C18 122.1(4) . . ?
C20 C19 O4 120.3(4) . . ?
C18 C19 O4 117.4(4) . . ?
C19 C20 C15 118.7(4) . . ?
C19 C20 H20A 120.7 . . ?
C15 C20 H20A 120.7 . . ?
O5 C21 C26 123.8(4) . . ?
O5 C21 C22 114.9(4) . . ?
C26 C21 C22 121.3(4) . . ?
O6 C22 C23 122.1(4) . . ?
O6 C22 C21 116.0(4) . . ?
C23 C22 C21 121.9(4) . . ?
C24 C23 C22 114.3(4) . . ?
C24 C23 C27 124.0(4) . . ?
C22 C23 C27 121.7(4) . . ?
C23 C24 C25 123.6(4) . . ?
C23 C24 H24A 118.2 . . ?
C25 C24 H24A 118.2 . . ?
C26 C25 O4 118.8(4) . . ?
C26 C25 C24 125.5(4) . . ?
O4 C25 C24 115.4(4) . . ?
C25 C26 C21 113.4(4) . . ?
C25 C26 C31 122.8(4) . . ?
C21 C26 C31 123.8(4) . . ?
C23 C27 C30 110.0(4) . . ?
C23 C27 C29 111.4(4) . . ?
C30 C27 C29 107.9(4) . . ?
C23 C27 C28 110.1(4) . . ?
C30 C27 C28 109.4(4) . . ?
C29 C27 C28 108.1(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C32 109.0(4) . . ?
C34 C31 C26 115.4(4) . . ?
C32 C31 C26 110.0(4) . . ?
C34 C31 C33 106.3(4) . . ?
C32 C31 C33 107.6(4) . . ?
C26 C31 C33 108.3(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 C36 110.6(4) . . ?
O7 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C38 110.6(4) . . ?
O7 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1S O1S C3S 109.7(10) . . ?
O1S C1S C2S 108.9(10) . . ?
O1S C1S H1SA 109.9 . . ?
C2S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 108.3 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O1S C3S C4S 100.0(9) . . ?
O1S C3S H3SA 111.8 . . ?
C4S C3S H3SA 111.8 . . ?
O1S C3S H3SB 111.8 . . ?
C4S C3S H3SB 111.8 . . ?
H3SA C3S H3SB 109.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_Kanna3
_database_code_depnum_ccdc_archive 'CCDC 2260199'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H108 Cu2 O18'
_chemical_formula_sum            'C80 H108 Cu2 O18'
_chemical_formula_weight         1484.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2762 1.5416 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.2710(9)
_cell_length_b                   17.2741(14)
_cell_length_c                   17.9562(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.095(10)
_cell_angle_gamma                90
_cell_volume                     4370.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      26.0

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     0.79313
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34459
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.564
_diffrn_reflns_theta_max         30.980
_diffrn_reflns_theta_full        28.417
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             9770
_reflns_number_gt                7053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.09P)²+9P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0093(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9770
_refine_ls_number_parameters     449
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.1948
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.71569(3) 0.37132(3) 0.56473(3) 0.04526(18) Uani 1 1 d . . . . .
O1 O 0.81063(18) 0.45183(18) 0.57898(15) 0.0484(7) Uani 1 1 d . . . . .
O2 O 0.70565(19) 0.39369(15) 0.66984(15) 0.0443(6) Uani 1 1 d . . . . .
O3 O 0.7749(2) 0.61364(16) 0.83062(16) 0.0501(7) Uani 1 1 d . . . . .
O4 O 0.5763(2) 0.80259(16) 0.67874(16) 0.0490(7) Uani 1 1 d . . . . .
O5 O 0.3878(2) 0.70112(17) 0.45895(15) 0.0492(7) Uani 1 1 d . . . . .
O6 O 0.28291(18) 0.63272(17) 0.54339(16) 0.0479(6) Uani 1 1 d . . . . .
O7 O 0.8111(2) 0.26189(19) 0.61083(18) 0.0590(8) Uani 1 1 d . . . . .
O8 O 0.9876(2) 0.2351(2) 0.5650(2) 0.0730(10) Uani 1 1 d . . . . .
O9 O 0.5878(2) 0.47727(18) 0.54160(17) 0.0529(7) Uani 1 1 d . . . . .
C1 C 0.8059(3) 0.4916(2) 0.6398(2) 0.0422(8) Uani 1 1 d . . . . .
C2 C 0.7476(3) 0.4581(2) 0.6914(2) 0.0394(8) Uani 1 1 d . . . . .
C3 C 0.7376(3) 0.4952(2) 0.7608(2) 0.0416(8) Uani 1 1 d . . . . .
C4 C 0.7808(3) 0.5664(2) 0.7695(2) 0.0418(8) Uani 1 1 d . . . . .
C5 C 0.8376(3) 0.5987(2) 0.7198(2) 0.0446(9) Uani 1 1 d . . . . .
H5 H 0.8659 0.6478 0.7321 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8542(3) 0.5637(2) 0.6549(2) 0.0442(8) Uani 1 1 d . . . . .
C7 C 0.7414(3) 0.6883(2) 0.8144(2) 0.0458(9) Uani 1 1 d . . . . .
C8 C 0.6722(3) 0.7042(2) 0.7525(2) 0.0423(8) Uani 1 1 d . . . . .
H8 H 0.6482 0.6642 0.7183 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6393(3) 0.7787(2) 0.7418(2) 0.0467(9) Uani 1 1 d . . . . .
C10 C 0.6732(3) 0.8381(3) 0.7918(3) 0.0550(10) Uani 1 1 d . . . . .
H10 H 0.6478 0.8889 0.7849 0.066 Uiso 1 1 calc R U . . .
C11 C 0.7430(3) 0.8221(3) 0.8501(2) 0.0541(10) Uani 1 1 d . . . . .
H11 H 0.7682 0.8628 0.8828 0.065 Uiso 1 1 calc R U . . .
C12 C 0.7790(3) 0.7466(3) 0.8634(2) 0.0513(10) Uani 1 1 d . . . . .
H12 H 0.8277 0.7359 0.9047 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5090(3) 0.7533(2) 0.6418(2) 0.0453(9) Uani 1 1 d . . . . .
C14 C 0.4956(2) 0.7525(2) 0.56187(19) 0.0458(9) Uani 1 1 d D . . . .
C15 C 0.4138(3) 0.7090(2) 0.5310(2) 0.0436(8) Uani 1 1 d . . . . .
C16 C 0.3550(3) 0.6689(2) 0.5787(2) 0.0419(8) Uani 1 1 d . . . . .
C17 C 0.3759(3) 0.6706(2) 0.6593(2) 0.0420(8) Uani 1 1 d . . . . .
C18 C 0.4534(3) 0.7136(2) 0.6879(2) 0.0423(8) Uani 1 1 d . . . . .
H18 H 0.4708 0.7170 0.7411 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6797(3) 0.4568(3) 0.8160(2) 0.0511(10) Uani 1 1 d . . . . .
C20 C 0.7221(4) 0.3760(3) 0.8363(3) 0.0685(13) Uani 1 1 d . . . . .
H20A H 0.7224 0.3459 0.7901 0.103 Uiso 1 1 calc R U . . .
H20B H 0.6836 0.3492 0.8689 0.103 Uiso 1 1 calc R U . . .
H20C H 0.7873 0.3815 0.8629 0.103 Uiso 1 1 calc R U . . .
C21 C 0.5764(4) 0.4467(4) 0.7779(4) 0.0794(16) Uani 1 1 d . . . . .
H21A H 0.5747 0.4173 0.7310 0.119 Uiso 1 1 calc R U . . .
H21B H 0.5475 0.4976 0.7665 0.119 Uiso 1 1 calc R U . . .
H21C H 0.5409 0.4186 0.8119 0.119 Uiso 1 1 calc R U . . .
C22 C 0.6813(6) 0.5001(4) 0.8899(3) 0.095(2) Uani 1 1 d . . . . .
H22A H 0.7471 0.5060 0.9150 0.143 Uiso 1 1 calc R U . . .
H22B H 0.6452 0.4710 0.9226 0.143 Uiso 1 1 calc R U . . .
H22C H 0.6528 0.5514 0.8797 0.143 Uiso 1 1 calc R U . . .
C23 C 0.9181(3) 0.5964(3) 0.6022(3) 0.0536(10) Uani 1 1 d . . . . .
C24 C 0.9567(4) 0.6768(3) 0.6301(3) 0.0631(12) Uani 1 1 d . . . . .
H24A H 0.9035 0.7124 0.6313 0.095 Uiso 1 1 calc R U . . .
H24B H 0.9979 0.6970 0.5958 0.095 Uiso 1 1 calc R U . . .
H24C H 0.9931 0.6719 0.6809 0.095 Uiso 1 1 calc R U . . .
C25 C 1.0022(3) 0.5407(3) 0.5997(3) 0.0581(11) Uani 1 1 d . . . . .
H25A H 0.9780 0.4899 0.5815 0.087 Uiso 1 1 calc R U . . .
H25B H 1.0388 0.5354 0.6504 0.087 Uiso 1 1 calc R U . . .
H25C H 1.0431 0.5615 0.5655 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8627(4) 0.6063(3) 0.5224(3) 0.0658(13) Uani 1 1 d . . . . .
H26A H 0.8379 0.5559 0.5033 0.099 Uiso 1 1 calc R U . . .
H26B H 0.9049 0.6270 0.4892 0.099 Uiso 1 1 calc R U . . .
H26C H 0.8098 0.6422 0.5237 0.099 Uiso 1 1 calc R U . . .
C27 C 0.5610(2) 0.7974(2) 0.51785(18) 0.0614(12) Uani 1 1 d D . . . .
C28 C 0.5400(4) 0.7763(3) 0.43361(17) 0.0675(11) Uani 0.7 1 d D . P A 1
H28A H 0.4752 0.7922 0.4128 0.101 Uiso 0.7 1 calc R U P A 1
H28B H 0.5462 0.7202 0.4277 0.101 Uiso 0.7 1 calc R U P A 1
H28C H 0.5851 0.8029 0.4066 0.101 Uiso 0.7 1 calc R U P A 1
C29 C 0.6654(2) 0.7727(3) 0.5486(3) 0.0675(11) Uani 0.7 1 d D . P A 1
H29A H 0.6691 0.7161 0.5523 0.101 Uiso 0.7 1 calc R U P A 1
H29B H 0.6851 0.7955 0.5986 0.101 Uiso 0.7 1 calc R U P A 1
H29C H 0.7075 0.7910 0.5142 0.101 Uiso 0.7 1 calc R U P A 1
C30 C 0.5500(4) 0.88442(18) 0.5299(3) 0.0675(11) Uani 0.7 1 d D . P A 1
H30A H 0.4825 0.8979 0.5217 0.101 Uiso 0.7 1 calc R U P A 1
H30B H 0.5822 0.9130 0.4942 0.101 Uiso 0.7 1 calc R U P A 1
H30C H 0.5782 0.8980 0.5816 0.101 Uiso 0.7 1 calc R U P A 1
C28' C 0.5816(8) 0.7482(5) 0.4508(4) 0.0675(11) Uani 0.3 1 d D . P A 2
H28D H 0.5262 0.7490 0.4108 0.101 Uiso 0.3 1 calc R U P A 2
H28E H 0.5950 0.6947 0.4675 0.101 Uiso 0.3 1 calc R U P A 2
H28F H 0.6366 0.7694 0.4314 0.101 Uiso 0.3 1 calc R U P A 2
C29' C 0.6530(4) 0.8189(7) 0.5699(4) 0.0675(11) Uani 0.3 1 d D . P A 2
H29D H 0.6536 0.8747 0.5801 0.101 Uiso 0.3 1 calc R U P A 2
H29E H 0.7075 0.8055 0.5454 0.101 Uiso 0.3 1 calc R U P A 2
H29F H 0.6568 0.7904 0.6175 0.101 Uiso 0.3 1 calc R U P A 2
C30' C 0.5077(6) 0.8725(4) 0.4873(6) 0.0675(11) Uani 0.3 1 d D . P A 2
H30D H 0.4418 0.8598 0.4665 0.101 Uiso 0.3 1 calc R U P A 2
H30E H 0.5390 0.8950 0.4476 0.101 Uiso 0.3 1 calc R U P A 2
H30F H 0.5087 0.9098 0.5285 0.101 Uiso 0.3 1 calc R U P A 2
C31 C 0.3117(3) 0.6291(2) 0.7078(2) 0.0486(9) Uani 1 1 d . . . . .
C32 C 0.2108(3) 0.6622(3) 0.6917(3) 0.0535(10) Uani 1 1 d . . . . .
H32A H 0.1852 0.6554 0.6382 0.080 Uiso 1 1 calc R U . . .
H32B H 0.2124 0.7175 0.7042 0.080 Uiso 1 1 calc R U . . .
H32C H 0.1704 0.6350 0.7225 0.080 Uiso 1 1 calc R U . . .
C33 C 0.3086(4) 0.5428(3) 0.6896(3) 0.0617(12) Uani 1 1 d . . . . .
H33A H 0.2840 0.5353 0.6360 0.093 Uiso 1 1 calc R U . . .
H33B H 0.2671 0.5165 0.7202 0.093 Uiso 1 1 calc R U . . .
H33C H 0.3728 0.5212 0.7011 0.093 Uiso 1 1 calc R U . . .
C34 C 0.3485(3) 0.6392(3) 0.7922(3) 0.0596(11) Uani 1 1 d . . . . .
H34A H 0.3498 0.6944 0.8050 0.089 Uiso 1 1 calc R U . . .
H34B H 0.4127 0.6178 0.8040 0.089 Uiso 1 1 calc R U . . .
H34C H 0.3064 0.6119 0.8215 0.089 Uiso 1 1 calc R U . . .
C35 C 0.8237(4) 0.1996(3) 0.5618(3) 0.0698(14) Uani 1 1 d . . . . .
H35A H 0.7633 0.1890 0.5280 0.084 Uiso 1 1 calc R U . . .
H35B H 0.8422 0.1524 0.5917 0.084 Uiso 1 1 calc R U . . .
C36 C 0.8994(4) 0.2201(4) 0.5160(3) 0.0739(14) Uani 1 1 d . . . . .
H36A H 0.9079 0.1769 0.4814 0.089 Uiso 1 1 calc R U . . .
H36B H 0.8799 0.2666 0.4851 0.089 Uiso 1 1 calc R U . . .
C37 C 0.9727(4) 0.2985(3) 0.6146(3) 0.0701(13) Uani 1 1 d . . . . .
H37A H 0.9533 0.3454 0.5845 0.084 Uiso 1 1 calc R U . . .
H37B H 1.0326 0.3101 0.6487 0.084 Uiso 1 1 calc R U . . .
C38 C 0.8986(3) 0.2774(4) 0.6594(3) 0.0689(13) Uani 1 1 d . . . . .
H38A H 0.9187 0.2310 0.6901 0.083 Uiso 1 1 calc R U . . .
H38B H 0.8896 0.3203 0.6941 0.083 Uiso 1 1 calc R U . . .
C39 C 0.5811(3) 0.5416(3) 0.4919(3) 0.0533(10) Uani 1 1 d . . . . .
H39A H 0.6407 0.5465 0.4706 0.064 Uiso 1 1 calc R U . . .
H39B H 0.5726 0.5896 0.5203 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5005(3) 0.4677(3) 0.5707(3) 0.0554(11) Uani 1 1 d . . . . .
H40A H 0.4896 0.5133 0.6015 0.066 Uiso 1 1 calc R U . . .
H40B H 0.5051 0.4214 0.6037 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.931(3) 3_666 ?
Cu1 O1 1.930(3) . ?
Cu1 O6 1.946(3) 3_666 ?
Cu1 O2 1.954(3) . ?
Cu1 O7 2.399(3) . ?
O1 C1 1.300(5) . ?
O2 C2 1.293(4) . ?
O3 C4 1.380(4) . ?
O3 C7 1.390(5) . ?
O4 C13 1.373(4) . ?
O4 C9 1.392(5) . ?
O5 C15 1.296(5) . ?
O5 Cu1 1.931(3) 3_666 ?
O6 C16 1.282(5) . ?
O6 Cu1 1.946(3) 3_666 ?
O7 C35 1.419(6) . ?
O7 C38 1.431(6) . ?
O8 C36 1.441(6) . ?
O8 C37 1.448(6) . ?
O9 C39 1.419(5) . ?
O9 C40 1.435(5) . ?
C1 C6 1.428(5) . ?
C1 C2 1.460(5) . ?
C2 C3 1.428(5) . ?
C3 C4 1.375(5) . ?
C3 C19 1.537(6) . ?
C4 C5 1.412(6) . ?
C5 C6 1.366(6) . ?
C5 H5 0.9500 . ?
C6 C23 1.524(6) . ?
C7 C12 1.388(6) . ?
C7 C8 1.393(5) . ?
C8 C9 1.374(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(6) . ?
C10 C11 1.355(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.411(6) . ?
C13 C14 1.418(5) . ?
C14 C15 1.425(5) . ?
C14 C27 1.527(3) . ?
C15 C16 1.464(6) . ?
C16 C17 1.432(5) . ?
C17 C18 1.364(5) . ?
C17 C31 1.537(6) . ?
C18 H18 0.9500 . ?
C19 C22 1.519(7) . ?
C19 C21 1.535(7) . ?
C19 C20 1.543(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.533(6) . ?
C23 C25 1.544(7) . ?
C23 C24 1.547(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.531(3) . ?
C27 C29' 1.532(3) . ?
C27 C28 1.539(3) . ?
C27 C28' 1.540(3) . ?
C27 C30' 1.559(3) . ?
C27 C29 1.564(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C33 1.525(6) . ?
C31 C34 1.534(6) . ?
C31 C32 1.534(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.501(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.471(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.495(6) 3_666 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C39 1.495(6) 3_666 ?
C40 H40A 0.9900 . ?
C40 H40B 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
O5 Cu1 O1 172.95(12) 3_666 . ?
O5 Cu1 O6 83.40(11) 3_666 3_666 ?
O1 Cu1 O6 92.32(12) . 3_666 ?
O5 Cu1 O2 99.82(11) 3_666 . ?
O1 Cu1 O2 83.49(11) . . ?
O6 Cu1 O2 169.97(12) 3_666 . ?
O5 Cu1 O7 86.43(12) 3_666 . ?
O1 Cu1 O7 100.01(12) . . ?
O6 Cu1 O7 102.78(12) 3_666 . ?
O2 Cu1 O7 86.95(11) . . ?
C1 O1 Cu1 111.3(2) . . ?
C2 O2 Cu1 111.0(2) . . ?
C4 O3 C7 116.3(3) . . ?
C13 O4 C9 121.5(3) . . ?
C15 O5 Cu1 112.1(3) . 3_666 ?
C16 O6 Cu1 112.1(2) . 3_666 ?
C35 O7 C38 109.6(4) . . ?
C35 O7 Cu1 120.3(3) . . ?
C38 O7 Cu1 117.1(3) . . ?
C36 O8 C37 108.3(4) . . ?
C39 O9 C40 110.1(3) . . ?
O1 C1 C6 122.2(4) . . ?
O1 C1 C2 115.7(3) . . ?
C6 C1 C2 122.1(3) . . ?
O2 C2 C3 122.8(3) . . ?
O2 C2 C1 115.7(3) . . ?
C3 C2 C1 121.5(3) . . ?
C4 C3 C2 113.3(3) . . ?
C4 C3 C19 126.1(4) . . ?
C2 C3 C19 120.5(3) . . ?
C3 C4 O3 122.5(4) . . ?
C3 C4 C5 125.0(4) . . ?
O3 C4 C5 112.5(3) . . ?
C6 C5 C4 124.0(4) . . ?
C6 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C5 C6 C1 113.9(4) . . ?
C5 C6 C23 124.5(4) . . ?
C1 C6 C23 121.6(4) . . ?
C12 C7 O3 117.0(4) . . ?
C12 C7 C8 121.2(4) . . ?
O3 C7 C8 121.8(3) . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 O4 123.6(3) . . ?
C10 C9 O4 114.7(4) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 118.0(4) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
O4 C13 C18 115.6(3) . . ?
O4 C13 C14 117.9(4) . . ?
C18 C13 C14 126.2(3) . . ?
C13 C14 C15 111.7(3) . . ?
C13 C14 C27 121.6(3) . . ?
C15 C14 C27 126.7(3) . . ?
O5 C15 C14 122.1(4) . . ?
O5 C15 C16 115.7(3) . . ?
C14 C15 C16 122.2(3) . . ?
O6 C16 C17 122.2(4) . . ?
O6 C16 C15 115.5(3) . . ?
C17 C16 C15 122.3(3) . . ?
C18 C17 C16 114.8(4) . . ?
C18 C17 C31 124.2(4) . . ?
C16 C17 C31 121.0(3) . . ?
C17 C18 C13 122.8(4) . . ?
C17 C18 H18 118.6 . . ?
C13 C18 H18 118.6 . . ?
C22 C19 C3 114.6(4) . . ?
C22 C19 C21 109.1(5) . . ?
C3 C19 C21 109.7(4) . . ?
C22 C19 C20 106.7(4) . . ?
C3 C19 C20 108.2(4) . . ?
C21 C19 C20 108.4(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C23 C26 110.5(4) . . ?
C6 C23 C25 109.3(4) . . ?
C26 C23 C25 109.3(4) . . ?
C6 C23 C24 110.4(4) . . ?
C26 C23 C24 108.0(4) . . ?
C25 C23 C24 109.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C27 C30 109.9(2) . . ?
C14 C27 C29' 110.0(2) . . ?
C14 C27 C28 110.4(2) . . ?
C30 C27 C28 111.3(2) . . ?
C14 C27 C28' 109.4(2) . . ?
C29' C27 C28' 111.1(2) . . ?
C14 C27 C30' 107.5(2) . . ?
C29' C27 C30' 109.6(2) . . ?
C28' C27 C30' 109.1(2) . . ?
C14 C27 C29 107.8(2) . . ?
C30 C27 C29 109.3(2) . . ?
C28 C27 C29 108.0(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C33 C31 C34 108.4(4) . . ?
C33 C31 C32 109.2(4) . . ?
C34 C31 C32 107.9(4) . . ?
C33 C31 C17 109.6(3) . . ?
C34 C31 C17 111.4(4) . . ?
C32 C31 C17 110.2(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 C36 109.5(4) . . ?
O7 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O7 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
O8 C36 C35 110.0(5) . . ?
O8 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
O8 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O8 C37 C38 109.7(5) . . ?
O8 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
O8 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
O7 C38 C37 110.3(4) . . ?
O7 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 . . ?
O7 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
O9 C39 C40 110.9(4) . 3_666 ?
O9 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 3_666 . ?
O9 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 3_666 . ?
H39A C39 H39B 108.0 . . ?
O9 C40 C39 110.9(4) . 3_666 ?
O9 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 3_666 . ?
O9 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 3_666 . ?
H40A C40 H40B 108.1 . . ?

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 C6 -166.7(3) . . . . ?
Cu1 O1 C1 C2 13.0(4) . . . . ?
Cu1 O2 C2 C3 168.9(3) . . . . ?
Cu1 O2 C2 C1 -10.5(4) . . . . ?
O1 C1 C2 O2 -1.6(5) . . . . ?
C6 C1 C2 O2 178.1(3) . . . . ?
O1 C1 C2 C3 179.0(3) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
O2 C2 C3 C4 -174.3(3) . . . . ?
C1 C2 C3 C4 5.2(5) . . . . ?
O2 C2 C3 C19 3.6(6) . . . . ?
C1 C2 C3 C19 -177.0(3) . . . . ?
C2 C3 C4 O3 176.3(3) . . . . ?
C19 C3 C4 O3 -1.4(6) . . . . ?
C2 C3 C4 C5 -5.7(5) . . . . ?
C19 C3 C4 C5 176.7(4) . . . . ?
C7 O3 C4 C3 -125.1(4) . . . . ?
C7 O3 C4 C5 56.6(4) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
O3 C4 C5 C6 -179.6(4) . . . . ?
C4 C5 C6 C1 2.2(6) . . . . ?
C4 C5 C6 C23 -177.7(4) . . . . ?
O1 C1 C6 C5 177.2(3) . . . . ?
C2 C1 C6 C5 -2.4(5) . . . . ?
O1 C1 C6 C23 -2.9(6) . . . . ?
C2 C1 C6 C23 177.4(4) . . . . ?
C4 O3 C7 C12 -146.3(4) . . . . ?
C4 O3 C7 C8 34.5(5) . . . . ?
C12 C7 C8 C9 -2.0(6) . . . . ?
O3 C7 C8 C9 177.2(4) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C7 C8 C9 O4 174.5(4) . . . . ?
C13 O4 C9 C8 31.5(6) . . . . ?
C13 O4 C9 C10 -153.2(4) . . . . ?
C8 C9 C10 C11 2.9(7) . . . . ?
O4 C9 C10 C11 -172.5(4) . . . . ?
C9 C10 C11 C12 -2.8(7) . . . . ?
O3 C7 C12 C11 -177.1(4) . . . . ?
C8 C7 C12 C11 2.0(6) . . . . ?
C10 C11 C12 C7 0.4(7) . . . . ?
C9 O4 C13 C18 49.9(5) . . . . ?
C9 O4 C13 C14 -136.0(4) . . . . ?
O4 C13 C14 C15 -170.2(3) . . . . ?
C18 C13 C14 C15 3.3(5) . . . . ?
O4 C13 C14 C27 7.0(5) . . . . ?
C18 C13 C14 C27 -179.5(3) . . . . ?
Cu1 O5 C15 C14 172.7(3) 3_666 . . . ?
Cu1 O5 C15 C16 -6.0(4) 3_666 . . . ?
C13 C14 C15 O5 179.4(3) . . . . ?
C27 C14 C15 O5 2.3(6) . . . . ?
C13 C14 C15 C16 -2.0(5) . . . . ?
C27 C14 C15 C16 -179.1(3) . . . . ?
Cu1 O6 C16 C17 -171.7(3) 3_666 . . . ?
Cu1 O6 C16 C15 9.0(4) 3_666 . . . ?
O5 C15 C16 O6 -2.2(5) . . . . ?
C14 C15 C16 O6 179.2(3) . . . . ?
O5 C15 C16 C17 178.6(3) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
O6 C16 C17 C18 -178.0(3) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
O6 C16 C17 C31 -0.3(5) . . . . ?
C15 C16 C17 C31 178.9(3) . . . . ?
C16 C17 C18 C13 0.0(5) . . . . ?
C31 C17 C18 C13 -177.7(4) . . . . ?
O4 C13 C18 C17 171.2(3) . . . . ?
C14 C13 C18 C17 -2.4(6) . . . . ?
C4 C3 C19 C22 -6.8(7) . . . . ?
C2 C3 C19 C22 175.7(5) . . . . ?
C4 C3 C19 C21 116.3(5) . . . . ?
C2 C3 C19 C21 -61.2(5) . . . . ?
C4 C3 C19 C20 -125.7(4) . . . . ?
C2 C3 C19 C20 56.8(5) . . . . ?
C5 C6 C23 C26 -122.6(5) . . . . ?
C1 C6 C23 C26 57.6(5) . . . . ?
C5 C6 C23 C25 117.1(4) . . . . ?
C1 C6 C23 C25 -62.7(5) . . . . ?
C5 C6 C23 C24 -3.2(6) . . . . ?
C1 C6 C23 C24 177.0(4) . . . . ?
C13 C14 C27 C30 -65.6(4) . . . . ?
C15 C14 C27 C30 111.3(4) . . . . ?
C13 C14 C27 C29' 17.2(6) . . . . ?
C15 C14 C27 C29' -166.0(6) . . . . ?
C13 C14 C27 C28 171.3(4) . . . . ?
C15 C14 C27 C28 -11.9(4) . . . . ?
C13 C14 C27 C28' 139.6(5) . . . . ?
C15 C14 C27 C28' -43.6(6) . . . . ?
C13 C14 C27 C30' -102.1(5) . . . . ?
C15 C14 C27 C30' 74.7(6) . . . . ?
C13 C14 C27 C29 53.5(4) . . . . ?
C15 C14 C27 C29 -129.7(4) . . . . ?
C18 C17 C31 C33 -122.5(4) . . . . ?
C16 C17 C31 C33 60.0(5) . . . . ?
C18 C17 C31 C34 -2.5(5) . . . . ?
C16 C17 C31 C34 180.0(4) . . . . ?
C18 C17 C31 C32 117.2(4) . . . . ?
C16 C17 C31 C32 -60.3(5) . . . . ?
C38 O7 C35 C36 -59.0(6) . . . . ?
Cu1 O7 C35 C36 81.2(5) . . . . ?
C37 O8 C36 C35 -59.3(6) . . . . ?
O7 C35 C36 O8 59.8(6) . . . . ?
C36 O8 C37 C38 59.7(6) . . . . ?
C35 O7 C38 C37 60.1(6) . . . . ?
Cu1 O7 C38 C37 -81.5(5) . . . . ?
O8 C37 C38 O7 -60.5(6) . . . . ?
C40 O9 C39 C40 -56.9(5) . . . 3_666 ?
C39 O9 C40 C39 56.9(5) . . . 3_666 ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.079

_shelxl_version_number           2013-4


####################################################################### 
# 
# 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_cusqoph2thf
_database_code_depnum_ccdc_archive 'CCDC 2260197'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-05-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C83.60 H122.40 Cu2 O18.60'
_chemical_formula_sum            'C83.60 H122.40 Cu2 O18.60'
_chemical_formula_weight         1552.09

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   13.7617(10)
_cell_length_b                   13.8309(10)
_cell_length_c                   14.3002(10)
_cell_angle_alpha                62.027(2)
_cell_angle_beta                 63.270(2)
_cell_angle_gamma                89.914(2)
_cell_volume                     2069.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9167
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      28.74

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             831
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.580
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73932
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.743
_diffrn_reflns_theta_max         27.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9290
_reflns_number_gt                6932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX3
_computing_cell_refinement       'Saint 8.37a'
_computing_data_reduction        'Saint 8.37a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+5.6321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9290
_refine_ls_number_parameters     619
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1690
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24792(4) 0.34794(4) 0.94547(4) 0.03427(15) Uani 1 1 d . . . . .
O1 O 0.3355(2) 0.5051(2) 0.8473(2) 0.0317(6) Uani 1 1 d . . . . .
O2 O 0.2648(2) 0.37879(18) 0.7923(2) 0.0268(5) Uani 1 1 d . . . . .
O3 O 0.4402(2) 0.83013(19) 0.4542(2) 0.0280(5) Uani 1 1 d . . . . .
O4 O 0.0924(2) 0.9179(2) 0.4769(2) 0.0300(5) Uani 1 1 d . . . . .
O5 O -0.2015(2) 0.6713(2) 0.8957(2) 0.0375(6) Uani 1 1 d . . . . .
O6 O -0.1282(2) 0.7901(2) 0.9576(2) 0.0320(6) Uani 1 1 d . . . . .
C1 C 0.3447(3) 0.5583(3) 0.7408(3) 0.0235(7) Uani 1 1 d . . . . .
C2 C 0.3040(3) 0.4857(3) 0.7096(3) 0.0227(6) Uani 1 1 d . . . . .
C3 C 0.3075(3) 0.5319(3) 0.5956(3) 0.0274(7) Uani 1 1 d . . . . .
C4 C 0.3511(3) 0.6464(3) 0.5180(3) 0.0292(7) Uani 1 1 d . . . . .
H4A H 0.355556 0.680948 0.440543 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3903(3) 0.7166(3) 0.5485(3) 0.0240(7) Uani 1 1 d . . . . .
C6 C 0.3891(3) 0.6792(3) 0.6569(3) 0.0234(7) Uani 1 1 d . . . . .
C7 C 0.2687(4) 0.4549(3) 0.5622(4) 0.0417(9) Uani 1 1 d . . . . .
C8 C 0.2760(6) 0.5259(4) 0.4370(5) 0.0782(19) Uani 1 1 d . . . . .
H8A H 0.353609 0.572419 0.373718 0.117 Uiso 1 1 calc R U . . .
H8B H 0.225237 0.575455 0.441723 0.117 Uiso 1 1 calc R U . . .
H8C H 0.253692 0.475191 0.415916 0.117 Uiso 1 1 calc R U . . .
C9 C 0.3440(4) 0.3753(4) 0.5542(4) 0.0497(11) Uani 1 1 d . . . . .
H9A H 0.339398 0.328563 0.633672 0.075 Uiso 1 1 calc R U . . .
H9B H 0.422127 0.419924 0.490651 0.075 Uiso 1 1 calc R U . . .
H9C H 0.318913 0.326118 0.533063 0.075 Uiso 1 1 calc R U . . .
C10 C 0.1454(4) 0.3858(4) 0.6604(5) 0.0482(11) Uani 1 1 d . . . . .
H10A H 0.139605 0.338386 0.740452 0.072 Uiso 1 1 calc R U . . .
H10B H 0.120822 0.337203 0.638345 0.072 Uiso 1 1 calc R U . . .
H10C H 0.097367 0.437640 0.664889 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4306(3) 0.7593(3) 0.6864(3) 0.0277(7) Uani 1 1 d D U . . .
C12 C 0.5569(3) 0.8206(4) 0.5909(4) 0.0338(13) Uani 0.724(6) 1 d D U P A 1
H12A H 0.567145 0.864177 0.508319 0.051 Uiso 0.724(6) 1 calc R U P A 1
H12B H 0.600716 0.764357 0.594880 0.051 Uiso 0.724(6) 1 calc R U P A 1
H12C H 0.582928 0.872196 0.608945 0.051 Uiso 0.724(6) 1 calc R U P A 1
C13 C 0.4195(5) 0.7036(4) 0.8137(4) 0.0431(15) Uani 0.724(6) 1 d D U P A 1
H13A H 0.340141 0.664984 0.877738 0.065 Uiso 0.724(6) 1 calc R U P A 1
H13B H 0.446943 0.762099 0.822953 0.065 Uiso 0.724(6) 1 calc R U P A 1
H13C H 0.464427 0.648298 0.821485 0.065 Uiso 0.724(6) 1 calc R U P A 1
C14 C 0.3650(4) 0.8508(4) 0.6772(5) 0.0358(13) Uani 0.724(6) 1 d D U P A 1
H14A H 0.284202 0.814048 0.735703 0.054 Uiso 0.724(6) 1 calc R U P A 1
H14B H 0.377859 0.895329 0.593545 0.054 Uiso 0.724(6) 1 calc R U P A 1
H14C H 0.391237 0.901016 0.696520 0.054 Uiso 0.724(6) 1 calc R U P A 1
C12* C 0.3340(8) 0.7277(10) 0.8140(7) 0.038(4) Uani 0.276(6) 1 d D U P A 2
H12D H 0.267297 0.746784 0.808824 0.057 Uiso 0.276(6) 1 calc R U P A 2
H12E H 0.357289 0.770187 0.842696 0.057 Uiso 0.276(6) 1 calc R U P A 2
H12F H 0.315926 0.646117 0.871835 0.057 Uiso 0.276(6) 1 calc R U P A 2
C13* C 0.4569(12) 0.8854(6) 0.5949(10) 0.051(4) Uani 0.276(6) 1 d D U P A 2
H13D H 0.390099 0.902214 0.588839 0.076 Uiso 0.276(6) 1 calc R U P A 2
H13E H 0.519509 0.905286 0.514102 0.076 Uiso 0.276(6) 1 calc R U P A 2
H13F H 0.478138 0.929730 0.623043 0.076 Uiso 0.276(6) 1 calc R U P A 2
C14* C 0.5338(7) 0.7278(11) 0.6946(11) 0.039(3) Uani 0.276(6) 1 d D . P A 2
H14D H 0.514335 0.646293 0.753673 0.059 Uiso 0.276(6) 1 calc R U P A 2
H14E H 0.558858 0.770692 0.721875 0.059 Uiso 0.276(6) 1 calc R U P A 2
H14F H 0.594730 0.746205 0.613567 0.059 Uiso 0.276(6) 1 calc R U P A 2
C15 C 0.3791(3) 0.8885(3) 0.4021(3) 0.0230(7) Uani 1 1 d . . . . .
C16 C 0.4397(3) 0.9739(3) 0.2783(3) 0.0286(7) Uani 1 1 d . . . . .
H16A H 0.519042 0.987128 0.231235 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3823(3) 1.0390(3) 0.2250(3) 0.0306(8) Uani 1 1 d . . . . .
H17A H 0.423202 1.097236 0.140517 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2670(3) 1.0215(3) 0.2916(3) 0.0285(7) Uani 1 1 d . . . . .
H18A H 0.228752 1.067319 0.253932 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2083(3) 0.9353(3) 0.4147(3) 0.0248(7) Uani 1 1 d . . . . .
C20 C 0.2629(3) 0.8680(3) 0.4713(3) 0.0235(7) Uani 1 1 d . . . . .
H20A H 0.221787 0.809040 0.555485 0.028 Uiso 1 1 calc R U . . .
C21 C -0.1124(3) 0.7538(3) 0.8081(3) 0.0272(7) Uani 1 1 d . . . . .
C22 C -0.0708(3) 0.8212(3) 0.8435(3) 0.0253(7) Uani 1 1 d . . . . .
C23 C 0.0276(3) 0.9153(3) 0.7548(3) 0.0248(7) Uani 1 1 d . . . . .
C24 C 0.0773(3) 0.9385(3) 0.6372(3) 0.0262(7) Uani 1 1 d . . . . .
H24A H 0.142146 1.001134 0.575360 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0369(3) 0.8737(3) 0.6023(3) 0.0266(7) Uani 1 1 d . . . . .
C26 C -0.0546(3) 0.7795(3) 0.6828(3) 0.0257(7) Uani 1 1 d . . . . .
C27 C 0.0694(3) 0.9848(3) 0.7932(3) 0.0304(8) Uani 1 1 d . . . . .
C28 C 0.1798(3) 1.0764(3) 0.6848(3) 0.0403(9) Uani 1 1 d . . . . .
H28A H 0.166943 1.128305 0.618372 0.060 Uiso 1 1 calc R U . . .
H28B H 0.237765 1.040341 0.654890 0.060 Uiso 1 1 calc R U . . .
H28C H 0.205183 1.119153 0.712019 0.060 Uiso 1 1 calc R U . . .
C29 C -0.0196(4) 1.0437(3) 0.8371(4) 0.0397(9) Uani 1 1 d . . . . .
H29A H -0.032505 1.094165 0.770177 0.060 Uiso 1 1 calc R U . . .
H29B H 0.006969 1.088294 0.861853 0.060 Uiso 1 1 calc R U . . .
H29C H -0.090341 0.986452 0.907453 0.060 Uiso 1 1 calc R U . . .
C30 C 0.0924(4) 0.9075(3) 0.8965(3) 0.0386(9) Uani 1 1 d . . . . .
H30A H 0.148482 0.869167 0.868240 0.058 Uiso 1 1 calc R U . . .
H30B H 0.022175 0.850743 0.968660 0.058 Uiso 1 1 calc R U . . .
H30C H 0.121180 0.953470 0.918560 0.058 Uiso 1 1 calc R U . . .
C31 C -0.0994(3) 0.7034(3) 0.6514(3) 0.0325(8) Uani 1 1 d . . . . .
C32 C -0.0262(4) 0.7337(4) 0.5181(4) 0.0507(11) Uani 1 1 d . . . . .
H32A H -0.025236 0.810570 0.462330 0.076 Uiso 1 1 calc R U . . .
H32B H -0.057533 0.679472 0.506387 0.076 Uiso 1 1 calc R U . . .
H32C H 0.050926 0.730575 0.500205 0.076 Uiso 1 1 calc R U . . .
C33 C -0.2177(3) 0.7153(4) 0.6740(4) 0.0413(9) Uani 1 1 d . . . . .
H33A H -0.213111 0.794711 0.621097 0.062 Uiso 1 1 calc R U . . .
H33B H -0.267502 0.691359 0.760350 0.062 Uiso 1 1 calc R U . . .
H33C H -0.248007 0.667376 0.654897 0.062 Uiso 1 1 calc R U . . .
C34 C -0.1058(5) 0.5795(4) 0.7354(5) 0.0541(12) Uani 1 1 d . . . . .
H34A H -0.156616 0.555900 0.821460 0.081 Uiso 1 1 calc R U . . .
H34B H -0.030379 0.572956 0.721951 0.081 Uiso 1 1 calc R U . . .
H34C H -0.134649 0.530689 0.716208 0.081 Uiso 1 1 calc R U . . .
O7 O 0.3785(4) 0.2418(4) 0.9339(4) 0.0458(10) Uani 0.8 1 d D U P B 1
H71 H 0.459(4) 0.301(4) 0.905(5) 0.055 Uiso 0.8 1 d D U P C 1
C35 C 0.4056(6) 0.2027(6) 0.8494(6) 0.0617(16) Uani 0.8 1 d D U P B 1
H35A H 0.457317 0.154619 0.856939 0.093 Uiso 0.8 1 calc R U P B 1
H35B H 0.441569 0.268190 0.764987 0.093 Uiso 0.8 1 calc R U P B 1
H35C H 0.336207 0.158717 0.869000 0.093 Uiso 0.8 1 calc R U P B 1
O8 O 0.6886(5) 0.1681(5) 0.9780(5) 0.107(2) Uani 0.8 1 d D U P D 1
C36 C 0.6734(5) 0.1088(5) 0.9249(4) 0.0544(14) Uani 0.8 1 d D U P D 1
H36A H 0.592847 0.087325 0.950980 0.065 Uiso 0.8 1 calc R U P D 1
H36B H 0.699840 0.039147 0.949349 0.065 Uiso 0.8 1 calc R U P D 1
C37 C 0.7435(5) 0.1913(4) 0.7878(4) 0.0481(13) Uani 0.8 1 d D U P D 1
H37A H 0.694304 0.220996 0.753294 0.058 Uiso 0.8 1 calc R U P D 1
H37B H 0.790183 0.153522 0.746551 0.058 Uiso 0.8 1 calc R U P D 1
C38 C 0.8180(7) 0.2868(5) 0.7695(5) 0.075(2) Uani 0.8 1 d D U P D 1
H38A H 0.898477 0.297965 0.713376 0.090 Uiso 0.8 1 calc R U P D 1
H38B H 0.797350 0.358865 0.735046 0.090 Uiso 0.8 1 calc R U P D 1
C39 C 0.7958(5) 0.2484(5) 0.8958(4) 0.0485(13) Uani 0.8 1 d D U P D 1
H39A H 0.854662 0.212974 0.908863 0.058 Uiso 0.8 1 calc R U P D 1
H39B H 0.794963 0.313339 0.907822 0.058 Uiso 0.8 1 calc R U P D 1
O9 O 0.5626(4) 0.3285(4) 0.9140(5) 0.0725(13) Uani 0.8 1 d D U P E 1
H91 H 0.650(4) 0.314(5) 0.902(6) 0.087 Uiso 0.8 1 d D U P F 1
C40 C 0.5482(8) 0.4241(7) 0.9291(9) 0.095(3) Uani 0.8 1 d D U P E 1
H401 H 0.475699 0.402751 1.003027 0.142 Uiso 0.8 1 calc R U P E 1
H402 H 0.549652 0.487096 0.857087 0.142 Uiso 0.8 1 calc R U P E 1
H403 H 0.609552 0.447579 0.937466 0.142 Uiso 0.8 1 calc R U P E 1
O7* O 0.6300(14) 0.249(3) 0.876(3) 0.121(7) Uani 0.2 1 d D U P G 2
H72 H 0.606(5) 0.151(4) 0.93(3) 0.146 Uiso 0.2 1 d D U P H 2
C35* C 0.7523(13) 0.2902(14) 0.8020(14) 0.020(3) Uani 0.2 1 d D U P G 2
H35D H 0.774124 0.369740 0.736202 0.030 Uiso 0.2 1 calc R U P G 2
H35E H 0.782760 0.244257 0.765781 0.030 Uiso 0.2 1 calc R U P G 2
H35F H 0.782578 0.284384 0.854174 0.030 Uiso 0.2 1 calc R U P G 2
O8* O 0.3713(14) 0.2724(13) 0.9795(15) 0.050(3) Uani 0.2 1 d D U P B 2
C36* C 0.400(3) 0.215(2) 0.915(2) 0.062(7) Uani 0.2 1 d D U P B 2
H36C H 0.339406 0.196246 0.902219 0.074 Uiso 0.2 1 calc R U P B 2
H36D H 0.421929 0.145296 0.954972 0.074 Uiso 0.2 1 calc R U P B 2
C37* C 0.503(2) 0.310(2) 0.794(2) 0.079(6) Uani 0.2 1 d D U P B 2
H37C H 0.481744 0.348753 0.730000 0.095 Uiso 0.2 1 calc R U P B 2
H37D H 0.565566 0.277647 0.763736 0.095 Uiso 0.2 1 calc R U P B 2
C38* C 0.538(2) 0.394(2) 0.8218(18) 0.072(6) Uani 0.2 1 d D U P B 2
H38C H 0.618510 0.404844 0.797838 0.086 Uiso 0.2 1 calc R U P B 2
H38D H 0.525989 0.469021 0.776696 0.086 Uiso 0.2 1 calc R U P B 2
C39* C 0.4620(16) 0.3406(19) 0.9617(18) 0.060(5) Uani 0.2 1 d D U P B 2
H39C H 0.498226 0.294636 1.007323 0.072 Uiso 0.2 1 calc R U P B 2
H39D H 0.438678 0.398068 0.983878 0.072 Uiso 0.2 1 calc R U P B 2
O10 O 0.0749(7) 0.4938(10) 0.9011(9) 0.082(3) Uani 0.5 1 d . . P I -1
C41 C 0.0790(16) 0.5935(15) 0.909(2) 0.085(6) Uani 0.5 1 d . . P I -1
H41A H 0.054363 0.649888 0.855689 0.102 Uiso 0.5 1 calc R U P I -1
H41B H 0.157475 0.628179 0.880069 0.102 Uiso 0.5 1 calc R U P I -1
C42 C 0.004(2) 0.5628(19) 1.0392(18) 0.065(5) Uani 0.5 1 d . . P I -1
H42A H -0.050093 0.610167 1.045045 0.078 Uiso 0.5 1 calc R U P I -1
H42B H 0.048060 0.570702 1.075036 0.078 Uiso 0.5 1 calc R U P I -1
C43 C -0.0587(12) 0.4353(13) 1.1040(14) 0.052(3) Uani 0.5 1 d . . P I -1
H43A H -0.025907 0.383281 1.150176 0.062 Uiso 0.5 1 calc R U P I -1
H43B H -0.140357 0.419159 1.160517 0.062 Uiso 0.5 1 calc R U P I -1
C44 C -0.0383(17) 0.4258(19) 0.9977(18) 0.059(4) Uani 0.5 1 d . . P I -1
H44A H -0.045835 0.345653 1.019843 0.070 Uiso 0.5 1 calc R U P I -1
H44B H -0.093037 0.454399 0.971371 0.070 Uiso 0.5 1 calc R U P I -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 O2 1.924(2) . ?
Cu1 O6 1.937(2) 2_567 ?
Cu1 O5 1.940(3) 2_567 ?
Cu1 O1 1.942(2) . ?
Cu1 O8* 2.115(16) . ?
Cu1 O7 2.316(5) . ?
O1 C1 1.286(4) . ?
O2 C2 1.290(4) . ?
O3 C15 1.383(4) . ?
O3 C5 1.393(4) . ?
O4 C25 1.384(4) . ?
O4 C19 1.384(4) . ?
O5 C21 1.286(4) . ?
O6 C22 1.286(4) . ?
C1 C6 1.439(5) . ?
C1 C2 1.472(5) . ?
C2 C3 1.422(5) . ?
C3 C4 1.362(5) . ?
C3 C7 1.534(5) . ?
C4 C5 1.426(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.376(5) . ?
C6 C11 1.546(4) . ?
C7 C9 1.518(6) . ?
C7 C10 1.538(6) . ?
C7 C8 1.540(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13* 1.522(6) . ?
C11 C14* 1.524(6) . ?
C11 C12* 1.536(5) . ?
C11 C13 1.538(4) . ?
C11 C14 1.542(4) . ?
C11 C12 1.545(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12* H12D 0.9800 . ?
C12* H12E 0.9800 . ?
C12* H12F 0.9800 . ?
C13* H13D 0.9800 . ?
C13* H13E 0.9800 . ?
C13* H13F 0.9800 . ?
C14* H14D 0.9800 . ?
C14* H14E 0.9800 . ?
C14* H14F 0.9800 . ?
C15 C20 1.389(5) . ?
C15 C16 1.393(4) . ?
C16 C17 1.382(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.388(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.388(5) . ?
C20 H20A 0.9500 . ?
C21 C26 1.446(5) . ?
C21 C22 1.469(5) . ?
C22 C23 1.431(5) . ?
C23 C24 1.363(4) . ?
C23 C27 1.529(5) . ?
C24 C25 1.426(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(5) . ?
C26 C31 1.544(5) . ?
C27 C29 1.532(5) . ?
C27 C30 1.537(5) . ?
C27 C28 1.537(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.533(5) . ?
C31 C33 1.536(6) . ?
C31 C34 1.536(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O7 C35 1.449(6) . ?
O7 H71 1.16(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O8 C39 1.419(6) . ?
O8 C36 1.422(6) . ?
C36 C37 1.510(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.517(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.497(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O9 C40 1.436(7) . ?
O9 H91 1.16(4) . ?
C40 H401 0.9800 . ?
C40 H402 0.9800 . ?
C40 H403 0.9800 . ?
O7* C35* 1.454(8) . ?
O7* H72 1.16(4) . ?
C35* H35D 0.9800 . ?
C35* H35E 0.9800 . ?
C35* H35F 0.9800 . ?
O8* C39* 1.417(8) . ?
O8* C36* 1.418(8) . ?
C36* C37* 1.541(5) . ?
C36* H36C 0.9900 . ?
C36* H36D 0.9900 . ?
C37* C38* 1.541(5) . ?
C37* H37C 0.9900 . ?
C37* H37D 0.9900 . ?
C38* C39* 1.540(5) . ?
C38* H38C 0.9900 . ?
C38* H38D 0.9900 . ?
C39* H39C 0.9900 . ?
C39* H39D 0.9900 . ?
O10 C44 1.439(17) . ?
O10 C41 1.440(15) . ?
C41 C42 1.50(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.57(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.49(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 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
O2 Cu1 O6 93.52(10) . 2_567 ?
O2 Cu1 O5 167.40(11) . 2_567 ?
O6 Cu1 O5 83.51(10) 2_567 2_567 ?
O2 Cu1 O1 83.33(10) . . ?
O6 Cu1 O1 164.67(11) 2_567 . ?
O5 Cu1 O1 96.30(10) 2_567 . ?
O2 Cu1 O8* 112.7(5) . . ?
O6 Cu1 O8* 97.7(4) 2_567 . ?
O5 Cu1 O8* 79.9(5) 2_567 . ?
O1 Cu1 O8* 97.4(4) . . ?
O2 Cu1 O7 92.02(15) . . ?
O6 Cu1 O7 89.37(13) 2_567 . ?
O5 Cu1 O7 100.17(15) 2_567 . ?
O1 Cu1 O7 105.70(13) . . ?
C1 O1 Cu1 112.3(2) . . ?
C2 O2 Cu1 112.2(2) . . ?
C15 O3 C5 118.4(3) . . ?
C25 O4 C19 118.4(3) . . ?
C21 O5 Cu1 112.4(2) . 2_567 ?
C22 O6 Cu1 112.3(2) . 2_567 ?
O1 C1 C6 124.2(3) . . ?
O1 C1 C2 114.7(3) . . ?
C6 C1 C2 121.1(3) . . ?
O2 C2 C3 122.8(3) . . ?
O2 C2 C1 115.7(3) . . ?
C3 C2 C1 121.5(3) . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 C7 123.2(3) . . ?
C2 C3 C7 121.0(3) . . ?
C3 C4 C5 122.6(3) . . ?
C3 C4 H4A 118.7 . . ?
C5 C4 H4A 118.7 . . ?
C6 C5 O3 119.9(3) . . ?
C6 C5 C4 125.4(3) . . ?
O3 C5 C4 114.5(3) . . ?
C5 C6 C1 113.6(3) . . ?
C5 C6 C11 123.3(3) . . ?
C1 C6 C11 123.1(3) . . ?
C9 C7 C3 109.6(3) . . ?
C9 C7 C10 109.9(3) . . ?
C3 C7 C10 109.8(3) . . ?
C9 C7 C8 108.4(4) . . ?
C3 C7 C8 110.7(3) . . ?
C10 C7 C8 108.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13* C11 C14* 111.4(6) . . ?
C13* C11 C12* 109.9(6) . . ?
C14* C11 C12* 109.6(6) . . ?
C13 C11 C14 106.6(3) . . ?
C13 C11 C12 106.4(3) . . ?
C14 C11 C12 107.7(3) . . ?
C13* C11 C6 114.8(5) . . ?
C14* C11 C6 106.1(5) . . ?
C12* C11 C6 104.7(5) . . ?
C13 C11 C6 116.4(3) . . ?
C14 C11 C6 109.8(3) . . ?
C12 C11 C6 109.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12* H12D 109.5 . . ?
C11 C12* H12E 109.5 . . ?
H12D C12* H12E 109.5 . . ?
C11 C12* H12F 109.5 . . ?
H12D C12* H12F 109.5 . . ?
H12E C12* H12F 109.5 . . ?
C11 C13* H13D 109.5 . . ?
C11 C13* H13E 109.5 . . ?
H13D C13* H13E 109.5 . . ?
C11 C13* H13F 109.5 . . ?
H13D C13* H13F 109.5 . . ?
H13E C13* H13F 109.5 . . ?
C11 C14* H14D 109.5 . . ?
C11 C14* H14E 109.5 . . ?
H14D C14* H14E 109.5 . . ?
C11 C14* H14F 109.5 . . ?
H14D C14* H14F 109.5 . . ?
H14E C14* H14F 109.5 . . ?
O3 C15 C20 121.8(3) . . ?
O3 C15 C16 117.1(3) . . ?
C20 C15 C16 121.0(3) . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C19 118.5(3) . . ?
C17 C18 H18A 120.8 . . ?
C19 C18 H18A 120.8 . . ?
O4 C19 C20 121.8(3) . . ?
O4 C19 C18 116.7(3) . . ?
C20 C19 C18 121.5(3) . . ?
C19 C20 C15 118.6(3) . . ?
C19 C20 H20A 120.7 . . ?
C15 C20 H20A 120.7 . . ?
O5 C21 C26 123.4(3) . . ?
O5 C21 C22 115.5(3) . . ?
C26 C21 C22 121.1(3) . . ?
O6 C22 C23 123.1(3) . . ?
O6 C22 C21 115.8(3) . . ?
C23 C22 C21 121.1(3) . . ?
C24 C23 C22 115.7(3) . . ?
C24 C23 C27 123.9(3) . . ?
C22 C23 C27 120.4(3) . . ?
C23 C24 C25 123.4(3) . . ?
C23 C24 H24A 118.3 . . ?
C25 C24 H24A 118.3 . . ?
C26 C25 O4 121.2(3) . . ?
C26 C25 C24 124.4(3) . . ?
O4 C25 C24 114.3(3) . . ?
C25 C26 C21 114.2(3) . . ?
C25 C26 C31 126.7(3) . . ?
C21 C26 C31 119.1(3) . . ?
C23 C27 C29 109.3(3) . . ?
C23 C27 C30 110.4(3) . . ?
C29 C27 C30 110.0(3) . . ?
C23 C27 C28 111.1(3) . . ?
C29 C27 C28 108.3(3) . . ?
C30 C27 C28 107.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 108.0(3) . . ?
C32 C31 C34 107.6(4) . . ?
C33 C31 C34 109.9(3) . . ?
C32 C31 C26 114.2(3) . . ?
C33 C31 C26 108.0(3) . . ?
C34 C31 C26 109.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 O7 Cu1 117.2(4) . . ?
C35 O7 H71 110(2) . . ?
Cu1 O7 H71 104(3) . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 O8 C36 109.3(5) . . ?
O8 C36 C37 104.9(4) . . ?
O8 C36 H36A 110.8 . . ?
C37 C36 H36A 110.8 . . ?
O8 C36 H36B 110.8 . . ?
C37 C36 H36B 110.8 . . ?
H36A C36 H36B 108.8 . . ?
C36 C37 C38 106.3(4) . . ?
C36 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C39 C38 C37 104.4(4) . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
O8 C39 C38 105.6(5) . . ?
O8 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
O8 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.8 . . ?
C40 O9 H91 109(2) . . ?
O9 C40 H401 109.5 . . ?
O9 C40 H402 109.5 . . ?
H401 C40 H402 109.5 . . ?
O9 C40 H403 109.5 . . ?
H401 C40 H403 109.5 . . ?
H402 C40 H403 109.5 . . ?
C35* O7* H72 108(3) . . ?
O7* C35* H35D 109.5 . . ?
O7* C35* H35E 109.5 . . ?
H35D C35* H35E 109.5 . . ?
O7* C35* H35F 109.5 . . ?
H35D C35* H35F 109.5 . . ?
H35E C35* H35F 109.5 . . ?
C39* O8* C36* 117(2) . . ?
C39* O8* Cu1 118.5(14) . . ?
C36* O8* Cu1 103.7(19) . . ?
O8* C36* C37* 97.7(19) . . ?
O8* C36* H36C 112.2 . . ?
C37* C36* H36C 112.2 . . ?
O8* C36* H36D 112.2 . . ?
C37* C36* H36D 112.2 . . ?
H36C C36* H36D 109.8 . . ?
C36* C37* C38* 107(2) . . ?
C36* C37* H37C 110.2 . . ?
C38* C37* H37C 110.2 . . ?
C36* C37* H37D 110.2 . . ?
C38* C37* H37D 110.2 . . ?
H37C C37* H37D 108.5 . . ?
C39* C38* C37* 105.3(19) . . ?
C39* C38* H38C 110.7 . . ?
C37* C38* H38C 110.7 . . ?
C39* C38* H38D 110.7 . . ?
C37* C38* H38D 110.7 . . ?
H38C C38* H38D 108.8 . . ?
O8* C39* C38* 97.9(17) . . ?
O8* C39* H39C 112.2 . . ?
C38* C39* H39C 112.2 . . ?
O8* C39* H39D 112.2 . . ?
C38* C39* H39D 112.2 . . ?
H39C C39* H39D 109.8 . . ?
C44 O10 C41 102.0(14) . . ?
O10 C41 C42 110.1(17) . . ?
O10 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
O10 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 C43 102.1(14) . . ?
C41 C42 H42A 111.4 . . ?
C43 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
C43 C42 H42B 111.4 . . ?
H42A C42 H42B 109.2 . . ?
C44 C43 C42 102.1(12) . . ?
C44 C43 H43A 111.4 . . ?
C42 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
C42 C43 H43B 111.4 . . ?
H43A C43 H43B 109.2 . . ?
O10 C44 C43 106.0(16) . . ?
O10 C44 H44A 110.5 . . ?
C43 C44 H44A 110.5 . . ?
O10 C44 H44B 110.5 . . ?
C43 C44 H44B 110.5 . . ?
H44A C44 H44B 108.7 . . ?

_refine_diff_density_max         1.615
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.080

