# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1519667'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H36 Cu N0 O5'
_chemical_formula_weight         648.22

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'
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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   17.3616(4)
_cell_length_b                   22.7205(8)
_cell_length_c                   10.3693(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.0098(12)
_cell_angle_gamma                90
_cell_volume                     3931.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4324
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      26.89

_exptl_crystal_description       stick
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17623
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.514
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8884
_reflns_number_gt                6099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1594P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         8884
_refine_ls_number_parameters     384
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.2255
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.031
_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 0.53299(4) 0.50544(7) 0.40064(8) 0.0324(3) Uani 1 1 d . . . . .
O1 O 0.5479(5) 0.5655(3) 0.6767(9) 0.045(2) Uani 1 1 d . . . . .
O2 O 0.6030(4) 0.5682(3) 0.5021(8) 0.0370(18) Uani 1 1 d . . . . .
O3 O 0.5791(3) 0.5008(4) 0.2306(6) 0.0547(16) Uani 1 1 d D . . . .
O4 O 0.3949(4) 0.4474(3) 0.4922(8) 0.0391(19) Uani 1 1 d . . . . .
O5 O 0.4543(5) 0.4408(4) 0.3292(9) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.0338(5) 0.2719(4) 0.4732(9) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.0000 0.3738(5) 0.5000 0.030(3) Uani 1 2 d DS T P . .
C4 C 1.0000 0.6298(6) 0.5000 0.041(4) Uani 1 2 d DS T P . .
C5 C 0.6535(5) 0.6321(4) 0.6862(11) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.0544(6) 0.3344(4) 0.4560(11) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.0767(7) 0.2280(5) 0.4414(12) 0.047(3) Uani 1 1 d . . . . .
H7 H 0.0645 0.1889 0.4534 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2818(4) 0.3624(3) 0.3698(7) 0.036(2) Uani 1 1 d G . . . .
H2 H 0.2677 0.3867 0.4319 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2356(3) 0.3132(3) 0.3198(7) 0.038(2) Uani 1 1 d G . . . .
C13 C 0.2566(4) 0.2770(3) 0.2269(8) 0.049(3) Uani 1 1 d G . . . .
H13 H 0.2257 0.2441 0.1935 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3238(5) 0.2900(3) 0.1839(8) 0.067(4) Uani 1 1 d G . . . .
H27 H 0.3378 0.2658 0.1218 0.080 Uiso 1 1 calc R U . . .
C29 C 0.3699(4) 0.3392(3) 0.2339(8) 0.051(3) Uani 1 1 d G . . . .
H29 H 0.4149 0.3479 0.2051 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3489(3) 0.3754(2) 0.3268(8) 0.037(2) Uani 1 1 d G . . . .
C8 C 0.9456(6) 0.6741(5) 0.5510(13) 0.039(3) Uani 1 1 d . . . . .
C9 C 0.9268(5) 0.7765(4) 0.5802(9) 0.0246(18) Uani 1 1 d . . . . .
H9 H 0.9410 0.8154 0.5709 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1198(5) 0.3466(4) 0.4030(10) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.1348 0.3856 0.3972 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1647(6) 0.3004(5) 0.3571(11) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.1440(5) 0.2437(5) 0.3866(11) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.1754 0.2129 0.3702 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9520(5) 0.5913(4) 0.3783(10) 0.040(3) Uani 1 1 d D . . . .
H16A H 0.9905 0.5712 0.3415 0.048 Uiso 1 1 calc R U . . .
H16B H 0.9232 0.5613 0.4127 0.048 Uiso 1 1 calc R U . . .
C17 C 0.8438(6) 0.7050(5) 0.6359(12) 0.039(3) Uani 1 1 d D . . . .
C18 C 0.9673(6) 0.7287(4) 0.5360(11) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.7746(5) 0.6897(4) 0.6976(10) 0.036(2) Uani 1 1 d D . . . .
C20 C 0.8858(6) 0.6587(5) 0.6060(12) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.8746 0.6198 0.6218 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0486(6) 0.4144(4) 0.6092(10) 0.043(3) Uani 1 1 d D . . . .
H21A H 0.0128 0.4431 0.6310 0.051 Uiso 1 1 calc R U . . .
H21B H 0.0870 0.4357 0.5744 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4018(5) 0.4251(5) 0.3828(12) 0.037(3) Uani 1 1 d . . . . .
C23 C 0.8684(5) 0.7630(5) 0.6347(11) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.8441 0.7924 0.6720 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5955(6) 0.5840(4) 0.6133(11) 0.034(2) Uani 1 1 d . . . . .
C25 C 0.6403(6) 0.6661(5) 0.7923(12) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.5970 0.6579 0.8258 0.057 Uiso 1 1 calc R U . . .
C26 C 0.7200(5) 0.6450(4) 0.6395(10) 0.035(2) Uani 1 1 d . . . . .
H26 H 0.7283 0.6235 0.5682 0.042 Uiso 1 1 calc R U . . .
C28 C 0.0945(5) 0.3820(5) 0.7404(11) 0.061(4) Uani 1 1 d D . . . .
H28 H 0.0775 0.3408 0.7354 0.073 Uiso 1 1 calc R U . . .
C30 C 0.6908(7) 0.7106(6) 0.8448(13) 0.065(4) Uani 1 1 d . . . . .
H30 H 0.6799 0.7341 0.9110 0.078 Uiso 1 1 calc R U . . .
C31 C 0.7556(7) 0.7215(5) 0.8044(12) 0.053(3) Uani 1 1 d . . . . .
H31 H 0.7902 0.7512 0.8473 0.063 Uiso 1 1 calc R U . . .
C32 C 0.8913(6) 0.6233(4) 0.2613(9) 0.045(3) Uani 1 1 d D . . . .
H32 H 0.8760 0.6608 0.2940 0.054 Uiso 1 1 calc R U . . .
C33 C 0.0854(8) 0.4094(6) 0.8706(11) 0.072(4) Uani 1 1 d D . . . .
H33A H 0.1128 0.4471 0.8838 0.087 Uiso 1 1 calc R U . . .
H33B H 0.0290 0.4170 0.8600 0.087 Uiso 1 1 calc R U . . .
C34 C 0.1842(7) 0.3851(8) 0.7503(17) 0.098(5) Uani 1 1 d D . . . .
H34A H 0.1936 0.3684 0.6709 0.117 Uiso 1 1 calc R U . . .
H34B H 0.2014 0.4254 0.7588 0.117 Uiso 1 1 calc R U . . .
H34C H 0.2138 0.3634 0.8274 0.117 Uiso 1 1 calc R U . . .
C35 C 0.9339(8) 0.6354(8) 0.1537(13) 0.083(4) Uani 1 1 d D . . . .
H35A H 0.9812 0.6583 0.1914 0.099 Uiso 1 1 calc R U . . .
H35B H 0.9486 0.5988 0.1208 0.099 Uiso 1 1 calc R U . . .
H35C H 0.8987 0.6568 0.0811 0.099 Uiso 1 1 calc R U . . .
C37 C 0.7603(7) 0.5799(8) 0.2937(15) 0.096(5) Uani 1 1 d D . . . .
H37A H 0.7146 0.5566 0.2492 0.115 Uiso 1 1 calc R U . . .
H37B H 0.7890 0.5609 0.3754 0.115 Uiso 1 1 calc R U . . .
H37C H 0.7428 0.6181 0.3138 0.115 Uiso 1 1 calc R U . . .
C38 C 0.8158(6) 0.5868(6) 0.2016(12) 0.071(4) Uani 1 1 d D . . . .
H38A H 0.8318 0.5479 0.1799 0.085 Uiso 1 1 calc R U . . .
H38B H 0.7857 0.6051 0.1184 0.085 Uiso 1 1 calc R U . . .
C40 C 0.1178(8) 0.3722(6) 0.9965(13) 0.081(4) Uani 1 1 d D . . . .
H40A H 0.1097 0.3926 1.0728 0.098 Uiso 1 1 calc R U . . .
H40B H 0.0901 0.3352 0.9860 0.098 Uiso 1 1 calc R U . . .
H40C H 0.1740 0.3653 1.0099 0.098 Uiso 1 1 calc R U . . .
CS1 C 0.5860(8) 0.5539(5) 0.2056(14) 0.075 Uiso 1 1 d D U . . .
CS3 C 0.6298(8) 0.5590(6) 0.0591(14) 0.075 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 1.942(8) 2_656 ?
Cu1 O1 1.964(7) 2_656 ?
Cu1 O2 1.979(7) . ?
Cu1 O5 2.003(8) . ?
Cu1 O3 2.131(5) . ?
Cu1 Cu1 2.6191(14) 2_656 ?
O1 C24 1.261(12) . ?
O1 Cu1 1.964(7) 2_656 ?
O2 C24 1.249(12) . ?
O3 CS1 1.248(11) . ?
O4 C22 1.278(13) . ?
O4 Cu1 1.942(8) 2_656 ?
O5 C22 1.243(13) . ?
C1 C7 1.339(16) . ?
C1 C1 1.430(19) 2_556 ?
C1 C6 1.488(13) . ?
C3 C6 1.464(12) 2_556 ?
C3 C6 1.464(12) . ?
C3 C21 1.523(9) 2_556 ?
C3 C21 1.523(9) . ?
C4 C8 1.568(14) 2_756 ?
C4 C8 1.568(14) . ?
C4 C16 1.573(10) 2_756 ?
C4 C16 1.573(10) . ?
C5 C26 1.402(11) . ?
C5 C25 1.414(12) . ?
C5 C24 1.535(14) . ?
C6 C11 1.418(13) . ?
C7 C15 1.478(15) . ?
C2 C10 1.3900 . ?
C2 C14 1.3900 . ?
C10 C13 1.3900 . ?
C10 C12 1.418(10) . ?
C13 C27 1.3900 . ?
C27 C29 1.3900 . ?
C29 C14 1.3900 . ?
C14 C22 1.470(11) . ?
C8 C18 1.318(14) . ?
C8 C20 1.360(14) . ?
C9 C23 1.326(13) . ?
C9 C18 1.436(13) . ?
C11 C12 1.463(13) . ?
C12 C15 1.395(15) . ?
C16 C32 1.551(10) . ?
C17 C20 1.363(14) . ?
C17 C23 1.387(15) . ?
C17 C19 1.549(10) . ?
C18 C18 1.520(19) 2_756 ?
C19 C26 1.405(12) . ?
C19 C31 1.437(13) . ?
C21 C28 1.558(10) . ?
C25 C30 1.349(14) . ?
C28 C34 1.534(11) . ?
C28 C33 1.534(11) . ?
C30 C31 1.327(13) . ?
C32 C35 1.525(11) . ?
C32 C38 1.530(10) . ?
C33 C40 1.527(11) . ?
C37 C38 1.540(12) . ?
CS1 CS3 1.880(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O1 168.7(3) 2_656 2_656 ?
O4 Cu1 O2 88.9(2) 2_656 . ?
O1 Cu1 O2 89.0(4) 2_656 . ?
O4 Cu1 O5 88.9(4) 2_656 . ?
O1 Cu1 O5 91.2(2) 2_656 . ?
O2 Cu1 O5 169.0(4) . . ?
O4 Cu1 O3 96.3(3) 2_656 . ?
O1 Cu1 O3 95.0(3) 2_656 . ?
O2 Cu1 O3 99.2(3) . . ?
O5 Cu1 O3 91.8(3) . . ?
O4 Cu1 Cu1 84.4(2) 2_656 2_656 ?
O1 Cu1 Cu1 84.4(2) 2_656 2_656 ?
O2 Cu1 Cu1 85.4(2) . 2_656 ?
O5 Cu1 Cu1 83.6(2) . 2_656 ?
O3 Cu1 Cu1 175.4(2) . 2_656 ?
C24 O1 Cu1 121.1(7) . 2_656 ?
C24 O2 Cu1 119.5(6) . . ?
CS1 O3 Cu1 101.7(8) . . ?
C22 O4 Cu1 125.0(7) . 2_656 ?
C22 O5 Cu1 123.7(8) . . ?
C7 C1 C1 131.9(6) . 2_556 ?
C7 C1 C6 120.9(9) . . ?
C1 C1 C6 107.3(5) 2_556 . ?
C6 C3 C6 104.5(11) 2_556 . ?
C6 C3 C21 109.3(6) 2_556 2_556 ?
C6 C3 C21 114.3(6) . 2_556 ?
C6 C3 C21 114.3(6) 2_556 . ?
C6 C3 C21 109.3(6) . . ?
C21 C3 C21 105.4(11) 2_556 . ?
C8 C4 C8 100.2(11) 2_756 . ?
C8 C4 C16 113.1(5) 2_756 2_756 ?
C8 C4 C16 108.7(6) . 2_756 ?
C8 C4 C16 108.7(6) 2_756 . ?
C8 C4 C16 113.1(5) . . ?
C16 C4 C16 112.4(11) 2_756 . ?
C26 C5 C25 118.6(8) . . ?
C26 C5 C24 118.1(8) . . ?
C25 C5 C24 123.2(8) . . ?
C11 C6 C3 131.0(9) . . ?
C11 C6 C1 118.5(9) . . ?
C3 C6 C1 110.5(8) . . ?
C1 C7 C15 117.9(10) . . ?
C10 C2 C14 120.0 . . ?
C2 C10 C13 120.0 . . ?
C2 C10 C12 121.2(6) . . ?
C13 C10 C12 118.7(6) . . ?
C27 C13 C10 120.0 . . ?
C13 C27 C29 120.0 . . ?
C14 C29 C27 120.0 . . ?
C29 C14 C2 120.0 . . ?
C29 C14 C22 118.3(6) . . ?
C2 C14 C22 121.6(6) . . ?
C18 C8 C20 124.6(11) . . ?
C18 C8 C4 110.2(9) . . ?
C20 C8 C4 125.2(10) . . ?
C23 C9 C18 117.4(9) . . ?
C6 C11 C12 122.8(9) . . ?
C15 C12 C10 123.0(8) . . ?
C15 C12 C11 113.5(8) . . ?
C10 C12 C11 121.5(9) . . ?
C12 C15 C7 125.9(9) . . ?
C32 C16 C4 117.5(7) . . ?
C20 C17 C23 123.0(9) . . ?
C20 C17 C19 116.5(10) . . ?
C23 C17 C19 119.6(8) . . ?
C8 C18 C9 119.5(9) . . ?
C8 C18 C18 109.6(6) . 2_756 ?
C9 C18 C18 130.8(5) . 2_756 ?
C26 C19 C31 115.1(7) . . ?
C26 C19 C17 119.6(8) . . ?
C31 C19 C17 125.1(8) . . ?
C8 C20 C17 114.5(10) . . ?
C3 C21 C28 114.1(8) . . ?
O5 C22 O4 122.9(10) . . ?
O5 C22 C14 119.9(10) . . ?
O4 C22 C14 117.0(9) . . ?
C9 C23 C17 119.9(9) . . ?
O2 C24 O1 129.5(10) . . ?
O2 C24 C5 115.9(8) . . ?
O1 C24 C5 114.5(9) . . ?
C30 C25 C5 119.9(8) . . ?
C5 C26 C19 121.7(8) . . ?
C34 C28 C33 105.7(10) . . ?
C34 C28 C21 107.6(10) . . ?
C33 C28 C21 115.1(9) . . ?
C31 C30 C25 121.7(9) . . ?
C30 C31 C19 122.9(9) . . ?
C35 C32 C38 109.6(9) . . ?
C35 C32 C16 107.1(9) . . ?
C38 C32 C16 112.6(9) . . ?
C40 C33 C28 115.1(11) . . ?
C32 C38 C37 114.6(10) . . ?
O3 CS1 CS3 108.1(9) . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1519666'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H112 Cu4 O20'
_chemical_formula_weight         1960.11

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   13.2142(5)
_cell_length_b                   13.8021(5)
_cell_length_c                   15.1080(5)
_cell_angle_alpha                98.5544(13)
_cell_angle_beta                 94.0136(13)
_cell_angle_gamma                108.0016(12)
_cell_volume                     2571.64(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6569
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      26.28

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.881
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30835
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.373
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20824
_reflns_number_gt                14554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1332P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         20824
_refine_ls_number_parameters     895
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2233
_refine_ls_wR_factor_gt          0.2015
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.12030(9) -1.02799(9) -0.43826(8) 0.0159(4) Uani 1 1 d . . . . .
Cu2 Cu 0.22616(9) 0.05883(8) -0.05100(8) 0.0144(3) Uani 1 1 d . . . . .
Cu3 Cu 0.15792(9) 0.01115(9) 0.10073(8) 0.0147(3) Uani 1 1 d . . . . .
Cu4 Cu 0.26373(9) -0.90196(9) -0.51199(8) 0.0155(3) Uani 1 1 d . . . . .
O1 O 0.1016(7) -0.0387(7) 0.2246(6) 0.024(2) Uani 1 1 d . . . . .
O2 O 0.1774(8) 0.1594(7) 0.1320(6) 0.027(2) Uani 1 1 d . . . . .
O3 O 1.0733(7) -0.9701(7) -0.0896(6) 0.0255(19) Uani 1 1 d D . . . .
O4 O 0.1397(7) -0.9078(6) -0.3436(6) 0.0317(12) Uani 1 1 d . . . . .
O5 O 0.0074(6) -1.1417(5) -0.3780(5) 0.0317(12) Uani 1 1 d . . . . .
O6 O 0.1275(7) -1.1313(7) -0.5411(6) 0.0381(14) Uani 1 1 d . . . . .
O7 O 0.2116(8) -0.0886(7) -0.0825(6) 0.0283(17) Uani 1 1 d . . . . .
O8 O 0.1551(8) -0.1280(7) 0.0476(6) 0.0283(17) Uani 1 1 d D . . . .
O9 O 1.0162(7) -1.0126(7) 0.0356(6) 0.032(2) Uani 1 1 d . . . . .
O10 O 0.2367(8) 0.1997(7) 0.0026(6) 0.032(2) Uani 1 1 d . . . . .
O11 O 0.3674(7) -0.9299(7) -0.4278(6) 0.033(2) Uani 1 1 d D . . . .
O12 O 0.1409(7) -0.8914(8) -0.5899(7) 0.0377(11) Uani 1 1 d . . . . .
O13 O 0.3676(7) 0.0792(8) 0.0114(6) 0.0323(19) Uani 1 1 d D . . . .
O14 O 0.2411(6) -1.0457(8) -0.3737(7) 0.0377(11) Uani 1 1 d D . . . .
O15 O 0.0211(7) -0.9797(8) -0.5105(7) 0.0377(11) Uani 1 1 d . . . . .
O16 O 0.2415(7) -0.7980(6) -0.4203(6) 0.0317(12) Uani 1 1 d . . . . .
O17 O 0.2617(7) -1.0240(7) -0.5965(6) 0.0381(14) Uani 1 1 d . . . . .
O20 O 0.2845(7) 0.1093(7) -0.1732(6) 0.028(2) Uani 1 1 d . . . . .
O21 O 0.3770(7) -0.8129(6) -0.5928(6) 0.0381(14) Uani 1 1 d . . . . .
O22 O 0.3097(7) 0.0416(8) 0.1453(7) 0.0323(19) Uani 1 1 d . . . . .
C1 C 0.1215(10) -0.7485(9) -0.2158(9) 0.0203(18) Uani 1 1 d . . . . .
H1 H 0.0915 -0.8161 -0.2065 0.024 Uiso 1 1 calc R U . . .
C2 C 0.1661(11) 0.6174(10) 0.2908(9) 0.0222(19) Uani 1 1 d . . . . .
C3 C 0.6783(10) -1.0372(10) -0.1449(9) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.6987(10) -1.0658(9) -0.0621(9) 0.0251(16) Uani 1 1 d . . . . .
H4 H 0.6436 -1.0910 -0.0280 0.030 Uiso 1 1 calc R U . . .
C5 C 0.1558(10) -0.5653(9) -0.1695(9) 0.019(2) Uani 1 1 d . . . . .
C6 C 0.8722(10) -0.9848(10) -0.1643(9) 0.026(2) Uani 1 1 d . . . . .
H6 H 0.9284 -0.9590 -0.1971 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7284(9) -0.9632(9) -0.2784(8) 0.027(2) Uani 1 1 d D . . . .
C8 C 0.2233(10) 0.5363(10) 0.1662(9) 0.021(3) Uani 1 1 d . . . . .
C9 C 0.1860(10) -0.8207(10) -0.3547(8) 0.0192(16) Uani 1 1 d . . . . .
C10 C 0.7679(10) -0.9945(10) -0.1944(9) 0.023(3) Uani 1 1 d . . . . .
C11 C 0.4748(10) -1.0673(10) -0.1799(9) 0.0251(16) Uani 1 1 d . . . . .
H11 H 0.4560 -1.0958 -0.1290 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8053(11) 0.1120(10) 0.2526(9) 0.0240(15) Uani 1 1 d . . . . .
C13 C 0.2070(11) -0.3902(10) -0.1703(9) 0.0239(14) Uani 1 1 d . . . . .
C14 C 0.1042(11) -0.4405(9) -0.0497(9) 0.0239(14) Uani 1 1 d . . . . .
H14 H 0.0654 -0.4921 -0.0205 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1758(10) -0.7302(10) -0.2927(8) 0.0192(16) Uani 1 1 d . . . . .
C16 C 0.1622(10) 0.3512(10) 0.1856(9) 0.027(2) Uani 1 1 d . . . . .
C17 C 0.2501(9) -0.4322(10) -0.2487(8) 0.0239(14) Uani 1 1 d D . . . .
C18 C 0.2637(10) 0.4084(10) 0.0612(9) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.2925 0.3900 0.0093 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2730(10) 0.5138(9) 0.0903(8) 0.021(2) Uani 1 1 d . . . . .
H20 H 0.3102 0.5655 0.0604 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5291(10) -0.9765(11) -0.3308(10) 0.029(2) Uani 1 1 d . . . . .
H21 H 0.5467 -0.9460 -0.3810 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1736(11) -0.2603(10) -0.0589(9) 0.0239(14) Uani 1 1 d . . . . .
C23 C 0.8898(10) -1.0159(9) -0.0810(9) 0.022(2) Uani 1 1 d . . . . .
C24 C 0.9891(11) 0.1328(10) 0.2938(9) 0.0253(19) Uani 1 1 d . . . . .
H24 H 1.0604 0.1532 0.2831 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1547(12) 0.7013(10) 0.3486(9) 0.0267(18) Uani 1 1 d . . . . .
H25 H 0.1148 0.6902 0.3967 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2186(10) -0.2891(9) -0.1366(8) 0.021(2) Uani 1 1 d . . . . .
H26 H 0.2575 -0.2376 -0.1659 0.025 Uiso 1 1 calc R U . . .
C27 C 0.9094(10) 0.1416(9) 0.2323(9) 0.0253(19) Uani 1 1 d . . . . .
H27 H 0.9261 0.1665 0.1794 0.030 Uiso 1 1 calc R U . . .
C28 C 0.4979(10) 0.0769(11) 0.1266(9) 0.0257(15) Uani 1 1 d . . . . .
C29 C 0.4219(9) -1.0121(10) -0.3136(8) 0.020(2) Uani 1 1 d . . . . .
C30 C 0.1813(9) -0.1500(9) -0.0305(7) 0.015(2) Uani 1 1 d D . . . .
C31 C 0.5804(9) 0.1086(9) 0.0778(8) 0.0257(15) Uani 1 1 d . . . . .
H31 H 0.5674 0.1182 0.0190 0.031 Uiso 1 1 calc R U . . .
C32 C 0.2251(10) -0.6264(9) -0.3062(8) 0.020(2) Uani 1 1 d . . . . .
H32 H 0.2653 -0.6125 -0.3537 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2696(11) 0.7414(9) 0.2054(9) 0.0267(18) Uani 1 1 d . . . . .
H33 H 0.3083 0.7563 0.1573 0.032 Uiso 1 1 calc R U . . .
C34 C 0.1125(9) -0.6634(8) -0.1519(9) 0.0203(18) Uani 1 1 d . . . . .
H34 H 0.0786 -0.6748 -0.1007 0.024 Uiso 1 1 calc R U . . .
C35 C 0.6229(10) 0.0744(11) 0.2512(9) 0.025(3) Uani 1 1 d . . . . .
C36 C 0.3807(10) 0.0636(9) 0.0924(7) 0.0196(11) Uani 1 1 d D . . . .
C37 C 0.3966(10) -1.0576(10) -0.2410(9) 0.022(2) Uani 1 1 d . . . . .
H37 H 0.3250 -1.0830 -0.2319 0.026 Uiso 1 1 calc R U . . .
C38 C 0.6079(9) -0.9876(9) -0.2717(8) 0.029(2) Uani 1 1 d . . . . .
C39 C 0.2120(11) 0.3316(10) 0.1091(9) 0.0241(19) Uani 1 1 d . . . . .
C40 C 0.9593(11) 0.0923(10) 0.3729(9) 0.0240(15) Uani 1 1 d . . . . .
C41 C 0.1146(10) -0.3389(9) -0.0175(8) 0.021(2) Uani 1 1 d . . . . .
H41 H 0.0818 -0.3227 0.0325 0.025 Uiso 1 1 calc R U . . .
C42 C 0.2021(10) 0.7991(9) 0.3343(9) 0.024(3) Uani 1 1 d . . . . .
C43 C 0.5185(11) 0.0606(10) 0.2144(9) 0.0257(15) Uani 1 1 d . . . . .
H43 H 0.4622 0.0403 0.2485 0.031 Uiso 1 1 calc R U . . .
C44 C 0.1672(10) 0.4579(10) 0.2114(8) 0.0222(19) Uani 1 1 d . . . . .
C45 C 0.3693(12) -0.396(2) -0.2561(16) 0.162(5) Uani 1 1 d D . . . .
H45A H 0.3756 -0.4152 -0.3194 0.194 Uiso 1 1 calc R U . . .
H45B H 0.3916 -0.3210 -0.2436 0.194 Uiso 1 1 calc R U . . .
C46 C 0.8032(9) -1.0553(9) -0.0329(9) 0.0251(16) Uani 1 1 d . . . . .
H46 H 0.8175 -1.0754 0.0214 0.030 Uiso 1 1 calc R U . . .
C47 C 0.2080(10) 0.2223(10) 0.0772(9) 0.0241(19) Uani 1 1 d . . . . .
C48 C 0.0045(7) 0.4608(6) 0.2906(7) 0.0210(14) Uani 1 1 d D . . . .
H48A H -0.0164 0.3864 0.2875 0.025 Uiso 1 1 calc R U . . .
H48B H -0.0166 0.4898 0.3460 0.025 Uiso 1 1 calc R U . . .
C49 C 0.5826(10) -1.0336(11) -0.1959(9) 0.027(3) Uani 1 1 d . . . . .
C50 C 0.3047(13) 0.4288(13) 0.4686(11) 0.054(5) Uani 1 1 d D . . . .
H50A H 0.2681 0.4445 0.5196 0.065 Uiso 1 1 calc R U . . .
H50B H 0.2724 0.3560 0.4424 0.065 Uiso 1 1 calc R U . . .
C52 C 0.7792(9) 0.0795(9) 0.3347(8) 0.0240(15) Uani 1 1 d . . . . .
C53 C 0.2022(10) -0.4085(12) -0.3347(8) 0.039(3) Uani 1 1 d D . . . .
H53A H 0.2429 -0.3381 -0.3395 0.047 Uiso 1 1 calc R U . . .
H53B H 0.2147 -0.4537 -0.3853 0.047 Uiso 1 1 calc R U . . .
C54 C 0.3388(8) -0.9941(8) -0.3744(8) 0.0205(19) Uani 1 1 d D . . . .
C55 C 0.1262(9) 0.5031(10) 0.2961(8) 0.030(3) Uani 1 1 d D . . . .
C56 C 0.7832(9) -0.8481(9) -0.2755(9) 0.029(3) Uani 1 1 d D . . . .
H56A H 0.7755 -0.8353 -0.3366 0.035 Uiso 1 1 calc R U . . .
H56B H 0.8592 -0.8335 -0.2579 0.035 Uiso 1 1 calc R U . . .
C57 C 0.1497(11) -0.4665(10) -0.1238(9) 0.023(3) Uani 1 1 d . . . . .
C59 C 0.7513(8) -1.0215(8) -0.3659(7) 0.027(2) Uani 1 1 d D . . . .
H59A H 0.8279 -0.9951 -0.3684 0.032 Uiso 1 1 calc R U . . .
H59B H 0.7169 -1.0018 -0.4159 0.032 Uiso 1 1 calc R U . . .
C60 C 0.7028(11) 0.1085(10) 0.2024(9) 0.0240(15) Uani 1 1 d . . . . .
C61 C 0.9976(9) -1.0006(9) -0.0420(8) 0.0196(11) Uani 1 1 d D . . . .
C62 C 0.1949(10) -1.1144(9) -0.5934(9) 0.0205(19) Uani 1 1 d . . . . .
C63 C 0.1740(10) 0.4745(10) 0.3827(9) 0.036(3) Uani 1 1 d D . . . .
H63A H 0.1539 0.5113 0.4347 0.044 Uiso 1 1 calc R U . . .
H63B H 0.1394 0.4011 0.3812 0.044 Uiso 1 1 calc R U . . .
C64 C 0.2233(12) 0.6357(10) 0.2175(9) 0.0267(18) Uani 1 1 d . . . . .
C65 C 0.2106(11) -0.5478(9) -0.2459(9) 0.025(3) Uani 1 1 d . . . . .
C69 C 0.2969(11) 0.4966(11) 0.3984(10) 0.070(6) Uani 1 1 d D . . . .
H69 H 0.3248 0.4754 0.3429 0.084 Uiso 1 1 calc R U . . .
C70 C 0.6362(13) 0.1186(11) 0.4223(10) 0.051(4) Uiso 1 1 d D . . . .
H70A H 0.5589 0.1009 0.4187 0.061 Uiso 1 1 calc R U . . .
H70B H 0.6596 0.0976 0.4766 0.061 Uiso 1 1 calc R U . . .
C71 C 0.0487(9) -0.9276(9) -0.5689(7) 0.0192(16) Uani 1 1 d . . . . .
C72 C 0.7698(16) -0.5727(12) -0.1829(15) 0.109(8) Uani 1 1 d D . . . .
H72A H 0.8119 -0.5070 -0.1953 0.131 Uiso 1 1 calc R U . . .
H72B H 0.6959 -0.5867 -0.2051 0.131 Uiso 1 1 calc R U . . .
H72C H 0.7766 -0.5713 -0.1190 0.131 Uiso 1 1 calc R U . . .
C74 C 0.2565(11) 0.8170(10) 0.2636(9) 0.023(3) Uani 1 1 d . . . . .
H74 H 0.2860 0.8850 0.2551 0.028 Uiso 1 1 calc R U . . .
C75 C 0.8100(12) -0.6585(8) -0.2301(10) 0.063(5) Uani 1 1 d D . . . .
H75A H 0.8852 -0.6426 -0.2084 0.075 Uiso 1 1 calc R U . . .
H75B H 0.8046 -0.6580 -0.2944 0.075 Uiso 1 1 calc R U . . .
C76 C 0.6603(11) 0.0498(10) 0.3412(9) 0.038(3) Uani 1 1 d D . . . .
C77 C 0.6850(10) 0.1265(9) 0.1165(8) 0.0257(15) Uani 1 1 d . . . . .
H77 H 0.7424 0.1505 0.0843 0.031 Uiso 1 1 calc R U . . .
C78 C 0.0838(9) -0.4182(10) -0.3470(8) 0.039(3) Uani 1 1 d D . . . .
H78 H 0.0744 -0.3759 -0.2922 0.047 Uiso 1 1 calc R U . . .
C79 C 0.3528(13) 0.6118(11) 0.4377(11) 0.065(5) Uani 1 1 d D . . . .
H79A H 0.3468 0.6526 0.3925 0.078 Uiso 1 1 calc R U . . .
H79B H 0.3193 0.6316 0.4886 0.078 Uiso 1 1 calc R U . . .
H79C H 0.4271 0.6234 0.4565 0.078 Uiso 1 1 calc R U . . .
C80 C 0.7480(9) -0.7688(8) -0.2149(7) 0.036(3) Uani 1 1 d D . . . .
H80 H 0.6713 -0.7822 -0.2318 0.043 Uiso 1 1 calc R U . . .
C81 C 0.7182(9) -1.1414(9) -0.3844(8) 0.043(3) Uani 1 1 d D . . . .
H81 H 0.7507 -1.1621 -0.3332 0.051 Uiso 1 1 calc R U . . .
C82 C 0.0461(12) -0.3705(12) -0.4242(8) 0.044(4) Uani 1 1 d D . . . .
H82A H 0.0970 -0.3036 -0.4242 0.052 Uiso 1 1 calc R U . . .
H82B H 0.0407 -0.4148 -0.4809 0.052 Uiso 1 1 calc R U . . .
H82C H -0.0227 -0.3635 -0.4153 0.052 Uiso 1 1 calc R U . . .
C83 C 0.0447(18) -1.1433(16) -0.2764(14) 0.110(5) Uani 1 1 d D . . . .
C84 C 0.0034(12) -0.6005(12) -0.4320(10) 0.070(4) Uani 1 1 d D . . . .
H84A H -0.0496 -0.6661 -0.4312 0.084 Uiso 1 1 calc R U . . .
H84B H -0.0123 -0.5757 -0.4857 0.084 Uiso 1 1 calc R U . . .
H84C H 0.0730 -0.6087 -0.4310 0.084 Uiso 1 1 calc R U . . .
C85 C 0.4244(16) 0.4538(18) 0.4986(13) 0.158(12) Uani 1 1 d D . . . .
H85A H 0.4336 0.4130 0.5429 0.190 Uiso 1 1 calc R U . . .
H85B H 0.4595 0.4379 0.4475 0.190 Uiso 1 1 calc R U . . .
H85C H 0.4552 0.5260 0.5243 0.190 Uiso 1 1 calc R U . . .
C88 C 0.5972(9) -1.1984(10) -0.3955(9) 0.057(4) Uani 1 1 d D . . . .
H88A H 0.5842 -1.2717 -0.4066 0.068 Uiso 1 1 calc R U . . .
H88B H 0.5685 -1.1794 -0.3413 0.068 Uiso 1 1 calc R U . . .
H88C H 0.5631 -1.1796 -0.4453 0.068 Uiso 1 1 calc R U . . .
C89 C 0.0019(11) -0.5229(10) -0.3494(9) 0.060(4) Uani 1 1 d D . . . .
H89A H -0.0689 -0.5158 -0.3500 0.071 Uiso 1 1 calc R U . . .
H89B H 0.0165 -0.5488 -0.2953 0.071 Uiso 1 1 calc R U . . .
C90 C 0.7637(9) -1.1794(9) -0.4702(7) 0.044(3) Uani 1 1 d D . . . .
H90A H 0.7247 -1.1686 -0.5226 0.053 Uiso 1 1 calc R U . . .
H90B H 0.8381 -1.1372 -0.4672 0.053 Uiso 1 1 calc R U . . .
C95 C 0.7667(10) -0.7729(9) -0.1141(7) 0.045(3) Uani 1 1 d D . . . .
H95A H 0.7432 -0.7216 -0.0793 0.055 Uiso 1 1 calc R U . . .
H95B H 0.7268 -0.8403 -0.1035 0.055 Uiso 1 1 calc R U . . .
H95C H 0.8417 -0.7593 -0.0964 0.055 Uiso 1 1 calc R U . . .
C96 C 0.7571(18) -1.2951(11) -0.4833(14) 0.113(8) Uani 1 1 d D . . . .
H96A H 0.7866 -1.3125 -0.5374 0.135 Uiso 1 1 calc R U . . .
H96B H 0.7971 -1.3064 -0.4326 0.135 Uiso 1 1 calc R U . . .
H96C H 0.6835 -1.3378 -0.4881 0.135 Uiso 1 1 calc R U . . .
C98 C 0.8578(10) 0.0669(11) 0.3919(9) 0.031(3) Uani 1 1 d . . . . .
H98 H 0.8406 0.0406 0.4441 0.037 Uiso 1 1 calc R U . . .
C99 C 0.6065(12) -0.0648(11) 0.3493(11) 0.056(5) Uani 1 1 d D . . . .
H99A H 0.6416 -0.0769 0.4032 0.068 Uiso 1 1 calc R U . . .
H99B H 0.5326 -0.0738 0.3589 0.068 Uiso 1 1 calc R U . . .
C100 C 0.6061(13) -0.1474(11) 0.2731(12) 0.081(7) Uani 1 1 d D . . . .
H100 H 0.5644 -0.1425 0.2187 0.097 Uiso 1 1 calc R U . . .
C101 C 0.7126(15) -0.1483(16) 0.2533(16) 0.160(12) Uani 1 1 d D . . . .
H10A H 0.7056 -0.2033 0.2038 0.192 Uiso 1 1 calc R U . . .
H10B H 0.7515 -0.0833 0.2376 0.192 Uiso 1 1 calc R U . . .
H10C H 0.7507 -0.1589 0.3055 0.192 Uiso 1 1 calc R U . . .
C102 C 0.5442(17) -0.2412(15) 0.3122(14) 0.147(12) Uani 1 1 d D . . . .
H10D H 0.5820 -0.2412 0.3696 0.176 Uiso 1 1 calc R U . . .
H10E H 0.4738 -0.2372 0.3226 0.176 Uiso 1 1 calc R U . . .
C103 C 0.5324(19) -0.3397(13) 0.2479(19) 0.162(5) Uani 1 1 d D . . . .
H10F H 0.4934 -0.3982 0.2730 0.194 Uiso 1 1 calc R U . . .
H10G H 0.4942 -0.3399 0.1914 0.194 Uiso 1 1 calc R U . . .
H10H H 0.6021 -0.3438 0.2383 0.194 Uiso 1 1 calc R U . . .
CS1 C -0.0313(12) -0.2106(10) 0.1664(10) 0.060(4) Uani 1 1 d . . . . .
CS2 C 0.3710(18) 0.205(2) -0.171(2) 0.131(12) Uani 1 1 d . . . . .
CS3 C -0.0285(18) -1.2075(15) -0.2190(14) 0.110(5) Uani 1 1 d D . . . .
CS6 C -0.0028(14) -0.1124(13) 0.2298(9) 0.068(6) Uani 1 1 d . . . . .
CS7 C 0.4686(12) 0.2210(14) -0.1259(14) 0.086(6) Uani 1 1 d . . . . .
C73 C -0.0575(7) 0.4822(6) 0.2124(6) 0.0210(14) Uani 1 1 d D . . . .
H73 H -0.0101 0.5464 0.1980 0.025 Uiso 1 1 calc R U . . .
C104 C 0.4548(14) -0.424(2) -0.2052(12) 0.162(5) Uani 1 1 d D . . . .
H104 H 0.4360 -0.4968 -0.2345 0.194 Uiso 1 1 calc R U . . .
C87 C -0.0809(10) 0.4028(11) 0.1246(8) 0.062(4) Uani 1 1 d D . . . .
H87A H -0.1205 0.4233 0.0792 0.093 Uiso 1 1 calc R U . . .
H87B H -0.0145 0.3997 0.1044 0.093 Uiso 1 1 calc R U . . .
H87C H -0.1222 0.3359 0.1351 0.093 Uiso 1 1 calc R U . . .
C105 C 0.4332(14) -0.440(2) -0.1123(13) 0.162(5) Uani 1 1 d D . . . .
H10I H 0.4082 -0.5140 -0.1113 0.194 Uiso 1 1 calc R U . . .
H10J H 0.3768 -0.4126 -0.0954 0.194 Uiso 1 1 calc R U . . .
C106 C 0.5758(15) -0.389(2) -0.2137(17) 0.162(5) Uani 1 1 d D . . . .
H10K H 0.5864 -0.3798 -0.2745 0.242 Uiso 1 1 calc R U . . .
H10L H 0.6110 -0.3252 -0.1730 0.242 Uiso 1 1 calc R U . . .
H10M H 0.6052 -0.4412 -0.1990 0.242 Uiso 1 1 calc R U . . .
C66 C 0.6825(19) 0.2368(13) 0.4367(13) 0.115(10) Uani 1 1 d D . . . .
H66 H 0.7546 0.2428 0.4631 0.138 Uiso 1 1 calc R U . . .
C107 C 0.5342(17) -0.387(2) -0.0430(13) 0.162(5) Uani 1 1 d D . . . .
H10N H 0.5173 -0.3994 0.0160 0.242 Uiso 1 1 calc R U . . .
H10O H 0.5898 -0.4156 -0.0589 0.242 Uiso 1 1 calc R U . . .
H10P H 0.5584 -0.3143 -0.0431 0.242 Uiso 1 1 calc R U . . .
C93 C -0.1612(17) 0.505(3) 0.230(2) 0.195(10) Uiso 1 1 d D . . . .
H93A H -0.1431 0.5734 0.2658 0.234 Uiso 1 1 calc R U . . .
H93B H -0.2012 0.4556 0.2646 0.234 Uiso 1 1 calc R U . . .
C94 C -0.233(2) 0.499(2) 0.144(2) 0.195(10) Uiso 1 1 d D . . . .
H94A H -0.2966 0.5141 0.1599 0.293 Uiso 1 1 calc R U . . .
H94B H -0.1952 0.5488 0.1095 0.293 Uiso 1 1 calc R U . . .
H94C H -0.2533 0.4308 0.1083 0.293 Uiso 1 1 calc R U . . .
C97 C 0.715(5) 0.336(2) 0.396(2) 0.40(4) Uiso 1 1 d D . . . .
C58 C 0.647(2) 0.2862(16) 0.5240(15) 0.122(6) Uiso 1 1 d D . . . .
H58A H 0.6639 0.2533 0.5730 0.146 Uiso 1 1 calc R U . . .
H58B H 0.5702 0.2701 0.5149 0.146 Uiso 1 1 calc R U . . .
C91 C 0.6993(19) 0.4062(16) 0.5542(16) 0.122(6) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O14 1.911(8) . ?
Cu1 O4 1.960(8) . ?
Cu1 O6 1.975(9) . ?
Cu1 O15 1.977(8) . ?
Cu1 O5 2.165(8) . ?
Cu1 Cu4 2.5871(11) . ?
Cu2 O10 1.950(9) . ?
Cu2 O13 1.952(8) . ?
Cu2 O3 1.961(8) 1_465 ?
Cu2 O7 1.965(8) . ?
Cu2 O20 2.176(9) . ?
Cu2 Cu3 2.6215(11) . ?
Cu3 O8 1.957(8) . ?
Cu3 O2 1.962(9) . ?
Cu3 O9 1.962(9) 1_465 ?
Cu3 O22 1.965(9) . ?
Cu3 O1 2.188(9) . ?
Cu4 O16 1.946(8) . ?
Cu4 O17 1.948(9) . ?
Cu4 O11 1.967(8) . ?
Cu4 O12 1.993(8) . ?
Cu4 O21 2.193(8) . ?
O1 CS6 1.455(17) . ?
O2 C47 1.283(16) . ?
O3 C61 1.275(10) . ?
O3 Cu2 1.961(8) 1_645 ?
O4 C9 1.212(15) . ?
O5 C83 1.58(2) . ?
O6 C62 1.224(15) . ?
O7 C30 1.236(14) . ?
O8 C30 1.272(10) . ?
O9 C61 1.227(13) . ?
O9 Cu3 1.962(9) 1_645 ?
O10 C47 1.241(14) . ?
O11 C54 1.276(10) . ?
O12 C71 1.249(13) . ?
O13 C36 1.283(10) . ?
O14 C54 1.269(10) . ?
O15 C71 1.225(13) . ?
O16 C9 1.293(15) . ?
O17 C62 1.296(15) . ?
O20 CS2 1.45(2) . ?
O22 C36 1.269(12) . ?
C1 C15 1.421(18) . ?
C1 C34 1.446(15) . ?
C2 C64 1.393(18) . ?
C2 C25 1.398(16) . ?
C2 C55 1.518(17) . ?
C3 C4 1.401(17) . ?
C3 C49 1.452(15) . ?
C3 C10 1.460(18) . ?
C4 C46 1.377(15) . ?
C5 C34 1.372(16) . ?
C5 C65 1.417(18) . ?
C5 C57 1.462(16) . ?
C6 C10 1.381(16) . ?
C6 C23 1.415(17) . ?
C7 C10 1.509(16) . ?
C7 C56 1.522(11) . ?
C7 C38 1.536(15) . ?
C7 C59 1.543(10) . ?
C8 C20 1.403(17) . ?
C8 C44 1.408(18) . ?
C8 C64 1.472(16) . ?
C9 C15 1.493(16) . ?
C11 C37 1.387(17) . ?
C11 C49 1.406(17) . ?
C12 C27 1.380(18) . ?
C12 C52 1.409(18) . ?
C12 C60 1.489(16) . ?
C13 C26 1.370(16) . ?
C13 C57 1.406(19) . ?
C13 C17 1.468(17) . ?
C14 C57 1.361(17) . ?
C14 C41 1.374(15) . ?
C15 C32 1.430(17) . ?
C16 C39 1.401(17) . ?
C16 C44 1.446(17) . ?
C17 C45 1.516(12) . ?
C17 C65 1.527(17) . ?
C17 C53 1.528(11) . ?
C18 C39 1.402(19) . ?
C18 C20 1.420(16) . ?
C21 C38 1.384(16) . ?
C21 C29 1.405(17) . ?
C22 C41 1.387(17) . ?
C22 C26 1.412(17) . ?
C22 C30 1.489(16) . ?
C23 C46 1.407(17) . ?
C23 C61 1.443(16) . ?
C24 C27 1.400(17) . ?
C24 C40 1.424(19) . ?
C25 C42 1.358(17) . ?
C28 C31 1.356(18) . ?
C28 C43 1.400(17) . ?
C28 C36 1.544(16) . ?
C29 C37 1.354(17) . ?
C29 C54 1.487(14) . ?
C31 C77 1.394(15) . ?
C32 C65 1.379(17) . ?
C33 C74 1.324(16) . ?
C33 C64 1.442(18) . ?
C35 C60 1.335(18) . ?
C35 C43 1.396(17) . ?
C35 C76 1.535(19) . ?
C38 C49 1.403(18) . ?
C39 C47 1.497(17) . ?
C40 C98 1.340(17) . ?
C40 C71 1.539(16) 1_666 ?
C42 C74 1.340(18) . ?
C42 C62 1.524(17) 1_576 ?
C44 C55 1.546(16) . ?
C45 C104 1.503(12) . ?
C48 C73 1.507(13) . ?
C48 C55 1.524(10) . ?
C50 C85 1.531(13) . ?
C50 C69 1.534(11) . ?
C52 C98 1.374(15) . ?
C52 C76 1.510(17) . ?
C53 C78 1.524(11) . ?
C55 C63 1.567(10) . ?
C56 C80 1.526(11) . ?
C59 C81 1.551(11) . ?
C60 C77 1.376(17) . ?
C62 C42 1.524(17) 1_534 ?
C63 C69 1.551(11) . ?
C69 C79 1.536(12) . ?
C70 C66 1.531(12) . ?
C70 C76 1.550(11) . ?
C71 C40 1.539(16) 1_444 ?
C72 C75 1.544(12) . ?
C75 C80 1.548(10) . ?
C76 C99 1.548(11) . ?
C78 C89 1.507(11) . ?
C78 C82 1.545(11) . ?
C80 C95 1.539(11) . ?
C81 C88 1.532(10) . ?
C81 C90 1.554(10) . ?
C83 CS3 1.513(12) . ?
C84 C89 1.524(11) . ?
C90 C96 1.554(11) . ?
C99 C100 1.494(12) . ?
C100 C101 1.462(12) . ?
C100 C102 1.528(12) . ?
C102 C103 1.508(12) . ?
CS1 CS6 1.464(19) . ?
CS2 CS7 1.35(3) . ?
C73 C93 1.527(13) . ?
C73 C87 1.536(11) . ?
C104 C105 1.486(12) . ?
C104 C106 1.541(12) . ?
C105 C107 1.544(12) . ?
C66 C97 1.543(14) . ?
C66 C58 1.559(9) . ?
C93 C94 1.532(9) . ?
C58 C91 1.566(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 Cu1 O4 86.4(4) . . ?
O14 Cu1 O6 89.8(4) . . ?
O4 Cu1 O6 168.5(4) . . ?
O14 Cu1 O15 166.4(4) . . ?
O4 Cu1 O15 88.4(4) . . ?
O6 Cu1 O15 92.8(4) . . ?
O14 Cu1 O5 92.6(4) . . ?
O4 Cu1 O5 97.5(3) . . ?
O6 Cu1 O5 93.6(3) . . ?
O15 Cu1 O5 100.6(4) . . ?
O14 Cu1 Cu4 84.2(3) . . ?
O4 Cu1 Cu4 85.4(3) . . ?
O6 Cu1 Cu4 83.3(3) . . ?
O15 Cu1 Cu4 82.8(3) . . ?
O5 Cu1 Cu4 175.5(2) . . ?
O10 Cu2 O13 89.8(4) . . ?
O10 Cu2 O3 89.4(4) . 1_465 ?
O13 Cu2 O3 167.7(4) . 1_465 ?
O10 Cu2 O7 169.4(4) . . ?
O13 Cu2 O7 87.2(4) . . ?
O3 Cu2 O7 91.4(4) 1_465 . ?
O10 Cu2 O20 91.4(4) . . ?
O13 Cu2 O20 95.4(4) . . ?
O3 Cu2 O20 96.8(4) 1_465 . ?
O7 Cu2 O20 99.0(4) . . ?
O10 Cu2 Cu3 84.8(3) . . ?
O13 Cu2 Cu3 84.3(3) . . ?
O3 Cu2 Cu3 83.4(3) 1_465 . ?
O7 Cu2 Cu3 84.8(3) . . ?
O20 Cu2 Cu3 176.1(2) . . ?
O8 Cu3 O2 167.6(4) . . ?
O8 Cu3 O9 90.8(4) . 1_465 ?
O2 Cu3 O9 90.0(4) . 1_465 ?
O8 Cu3 O22 88.1(4) . . ?
O2 Cu3 O22 88.8(4) . . ?
O9 Cu3 O22 169.5(4) 1_465 . ?
O8 Cu3 O1 92.5(4) . . ?
O2 Cu3 O1 99.7(3) . . ?
O9 Cu3 O1 96.8(4) 1_465 . ?
O22 Cu3 O1 93.7(4) . . ?
O8 Cu3 Cu2 83.8(3) . . ?
O2 Cu3 Cu2 84.0(3) . . ?
O9 Cu3 Cu2 83.7(3) 1_465 . ?
O22 Cu3 Cu2 85.9(3) . . ?
O1 Cu3 Cu2 176.3(2) . . ?
O16 Cu4 O17 169.0(4) . . ?
O16 Cu4 O11 92.0(4) . . ?
O17 Cu4 O11 89.0(4) . . ?
O16 Cu4 O12 87.9(4) . . ?
O17 Cu4 O12 89.4(4) . . ?
O11 Cu4 O12 170.7(4) . . ?
O16 Cu4 O21 104.7(3) . . ?
O17 Cu4 O21 86.0(3) . . ?
O11 Cu4 O21 98.5(3) . . ?
O12 Cu4 O21 90.5(4) . . ?
O16 Cu4 Cu1 83.0(3) . . ?
O17 Cu4 Cu1 86.2(3) . . ?
O11 Cu4 Cu1 84.9(3) . . ?
O12 Cu4 Cu1 85.9(3) . . ?
O21 Cu4 Cu1 171.4(2) . . ?
CS6 O1 Cu3 124.9(8) . . ?
C47 O2 Cu3 122.6(8) . . ?
C61 O3 Cu2 125.4(8) . 1_645 ?
C9 O4 Cu1 121.2(8) . . ?
C83 O5 Cu1 114.4(8) . . ?
C62 O6 Cu1 124.0(9) . . ?
C30 O7 Cu2 122.3(8) . . ?
C30 O8 Cu3 123.1(8) . . ?
C61 O9 Cu3 126.3(8) . 1_645 ?
C47 O10 Cu2 123.3(9) . . ?
C54 O11 Cu4 122.5(7) . . ?
C71 O12 Cu4 118.2(8) . . ?
C36 O13 Cu2 122.2(8) . . ?
C54 O14 Cu1 126.1(8) . . ?
C71 O15 Cu1 123.3(8) . . ?
C9 O16 Cu4 123.3(8) . . ?
C62 O17 Cu4 120.7(9) . . ?
CS2 O20 Cu2 122.0(14) . . ?
C36 O22 Cu3 120.0(8) . . ?
C15 C1 C34 120.8(12) . . ?
C64 C2 C25 119.1(12) . . ?
C64 C2 C55 111.8(11) . . ?
C25 C2 C55 129.1(12) . . ?
C4 C3 C49 134.0(12) . . ?
C4 C3 C10 119.2(11) . . ?
C49 C3 C10 106.7(11) . . ?
C46 C4 C3 117.5(12) . . ?
C34 C5 C65 121.1(12) . . ?
C34 C5 C57 130.2(12) . . ?
C65 C5 C57 108.5(11) . . ?
C10 C6 C23 116.9(12) . . ?
C10 C7 C56 109.7(10) . . ?
C10 C7 C38 102.7(10) . . ?
C56 C7 C38 111.3(9) . . ?
C10 C7 C59 113.1(10) . . ?
C56 C7 C59 107.4(9) . . ?
C38 C7 C59 112.6(9) . . ?
C20 C8 C44 121.4(12) . . ?
C20 C8 C64 131.2(12) . . ?
C44 C8 C64 107.3(12) . . ?
O4 C9 O16 124.9(11) . . ?
O4 C9 C15 119.8(12) . . ?
O16 C9 C15 115.3(11) . . ?
C6 C10 C3 122.4(12) . . ?
C6 C10 C7 127.5(12) . . ?
C3 C10 C7 110.1(10) . . ?
C37 C11 C49 119.3(12) . . ?
C27 C12 C52 121.9(12) . . ?
C27 C12 C60 131.9(12) . . ?
C52 C12 C60 106.2(11) . . ?
C26 C13 C57 117.8(12) . . ?
C26 C13 C17 128.8(12) . . ?
C57 C13 C17 113.4(11) . . ?
C57 C14 C41 120.9(12) . . ?
C1 C15 C32 120.0(11) . . ?
C1 C15 C9 118.5(12) . . ?
C32 C15 C9 121.4(12) . . ?
C39 C16 C44 114.6(12) . . ?
C13 C17 C45 121.0(14) . . ?
C13 C17 C65 101.4(11) . . ?
C45 C17 C65 110.3(14) . . ?
C13 C17 C53 109.9(10) . . ?
C45 C17 C53 102.7(11) . . ?
C65 C17 C53 111.7(11) . . ?
C39 C18 C20 121.2(12) . . ?
C8 C20 C18 116.9(11) . . ?
C38 C21 C29 118.7(12) . . ?
C41 C22 C26 117.5(12) . . ?
C41 C22 C30 122.7(12) . . ?
C26 C22 C30 119.5(11) . . ?
C46 C23 C6 120.4(11) . . ?
C46 C23 C61 119.6(11) . . ?
C6 C23 C61 119.9(12) . . ?
C27 C24 C40 119.1(13) . . ?
C42 C25 C2 119.7(13) . . ?
C13 C26 C22 122.3(12) . . ?
C12 C27 C24 117.9(13) . . ?
C31 C28 C43 119.6(12) . . ?
C31 C28 C36 123.2(11) . . ?
C43 C28 C36 117.1(12) . . ?
C37 C29 C21 120.3(11) . . ?
C37 C29 C54 121.4(11) . . ?
C21 C29 C54 118.2(11) . . ?
O7 C30 O8 125.9(11) . . ?
O7 C30 C22 119.1(10) . . ?
O8 C30 C22 115.0(11) . . ?
C28 C31 C77 119.5(12) . . ?
C65 C32 C15 117.2(12) . . ?
C74 C33 C64 119.3(13) . . ?
C5 C34 C1 117.6(12) . . ?
C60 C35 C43 118.4(13) . . ?
C60 C35 C76 113.2(12) . . ?
C43 C35 C76 128.3(13) . . ?
O22 C36 O13 127.3(11) . . ?
O22 C36 C28 118.9(10) . . ?
O13 C36 C28 113.7(10) . . ?
C29 C37 C11 121.7(12) . . ?
C21 C38 C49 121.3(12) . . ?
C21 C38 C7 129.3(12) . . ?
C49 C38 C7 109.2(10) . . ?
C16 C39 C18 123.4(12) . . ?
C16 C39 C47 117.6(13) . . ?
C18 C39 C47 118.9(12) . . ?
C98 C40 C24 121.5(12) . . ?
C98 C40 C71 122.4(12) . 1_666 ?
C24 C40 C71 115.9(11) . 1_666 ?
C14 C41 C22 120.7(12) . . ?
C74 C42 C25 121.3(12) . . ?
C74 C42 C62 122.9(12) . 1_576 ?
C25 C42 C62 115.6(12) . 1_576 ?
C35 C43 C28 120.5(14) . . ?
C8 C44 C16 122.2(12) . . ?
C8 C44 C55 111.5(11) . . ?
C16 C44 C55 125.8(12) . . ?
C104 C45 C17 127.1(15) . . ?
C4 C46 C23 123.5(11) . . ?
O10 C47 O2 125.0(12) . . ?
O10 C47 C39 119.0(13) . . ?
O2 C47 C39 116.0(11) . . ?
C73 C48 C55 116.0(8) . . ?
C38 C49 C11 118.5(11) . . ?
C38 C49 C3 111.1(11) . . ?
C11 C49 C3 130.4(12) . . ?
C85 C50 C69 106.2(13) . . ?
C98 C52 C12 119.0(11) . . ?
C98 C52 C76 128.3(11) . . ?
C12 C52 C76 112.2(11) . . ?
C78 C53 C17 119.7(10) . . ?
O14 C54 O11 121.7(10) . . ?
O14 C54 C29 118.8(10) . . ?
O11 C54 C29 119.5(10) . . ?
C2 C55 C48 112.3(9) . . ?
C2 C55 C44 100.2(10) . . ?
C48 C55 C44 111.7(10) . . ?
C2 C55 C63 114.8(10) . . ?
C48 C55 C63 107.5(9) . . ?
C44 C55 C63 110.4(9) . . ?
C7 C56 C80 119.9(10) . . ?
C14 C57 C13 120.8(12) . . ?
C14 C57 C5 132.5(12) . . ?
C13 C57 C5 106.7(11) . . ?
C7 C59 C81 120.7(9) . . ?
C35 C60 C77 122.3(12) . . ?
C35 C60 C12 109.0(11) . . ?
C77 C60 C12 128.5(12) . . ?
O9 C61 O3 121.1(11) . . ?
O9 C61 C23 121.0(11) . . ?
O3 C61 C23 117.7(11) . . ?
O6 C62 O17 124.9(12) . . ?
O6 C62 C42 121.0(12) . 1_534 ?
O17 C62 C42 114.0(12) . 1_534 ?
C69 C63 C55 118.2(11) . . ?
C2 C64 C33 118.2(12) . . ?
C2 C64 C8 109.3(12) . . ?
C33 C64 C8 132.6(12) . . ?
C32 C65 C5 123.0(12) . . ?
C32 C65 C17 127.1(13) . . ?
C5 C65 C17 109.9(11) . . ?
C50 C69 C79 111.1(12) . . ?
C50 C69 C63 101.1(11) . . ?
C79 C69 C63 109.5(12) . . ?
C66 C70 C76 121.1(12) . . ?
O15 C71 O12 127.9(11) . . ?
O15 C71 C40 116.9(11) . 1_444 ?
O12 C71 C40 115.1(10) . 1_444 ?
C33 C74 C42 122.3(13) . . ?
C72 C75 C80 114.3(12) . . ?
C52 C76 C35 99.2(11) . . ?
C52 C76 C99 114.5(11) . . ?
C35 C76 C99 112.5(11) . . ?
C52 C76 C70 111.3(11) . . ?
C35 C76 C70 111.4(11) . . ?
C99 C76 C70 107.9(12) . . ?
C60 C77 C31 119.6(13) . . ?
C89 C78 C53 118.4(12) . . ?
C89 C78 C82 107.7(12) . . ?
C53 C78 C82 116.9(9) . . ?
C56 C80 C95 113.0(10) . . ?
C56 C80 C75 109.4(10) . . ?
C95 C80 C75 108.7(10) . . ?
C88 C81 C59 115.2(9) . . ?
C88 C81 C90 108.3(8) . . ?
C59 C81 C90 110.2(9) . . ?
CS3 C83 O5 122.4(19) . . ?
C78 C89 C84 111.8(12) . . ?
C96 C90 C81 114.5(12) . . ?
C40 C98 C52 120.4(12) . . ?
C100 C99 C76 118.6(12) . . ?
C101 C100 C99 114.5(15) . . ?
C101 C100 C102 113.3(11) . . ?
C99 C100 C102 98.1(14) . . ?
C103 C102 C100 110.0(11) . . ?
CS7 CS2 O20 121(2) . . ?
O1 CS6 CS1 115.2(14) . . ?
C48 C73 C93 117.3(13) . . ?
C48 C73 C87 116.0(8) . . ?
C93 C73 C87 107.8(14) . . ?
C105 C104 C45 113.7(12) . . ?
C105 C104 C106 112.0(10) . . ?
C45 C104 C106 127.3(19) . . ?
C104 C105 C107 111.8(11) . . ?
C70 C66 C97 148.6(19) . . ?
C70 C66 C58 110.3(16) . . ?
C97 C66 C58 95.9(16) . . ?
C73 C93 C94 114.2(16) . . ?
C66 C58 C91 116.5(17) . . ?

_refine_diff_density_max         1.770
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1519668'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C151 H132 Cs0 Cu4 N2 O20'
_chemical_formula_weight         2548.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2 :H'
_space_group_name_Hall           'R 3 2"'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'

_cell_length_a                   31.8120(9)
_cell_length_b                   31.8120(9)
_cell_length_c                   79.5235(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     69696(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9266
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      49.16

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             23904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   CuK\a
_diffrn_measurement_device_type  'APEX Duo, Bruker-AXS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62312
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_theta_min         4.729
_diffrn_reflns_theta_max         50.440
_diffrn_reflns_theta_full        50.440
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15648
_reflns_number_gt                9482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.29(13)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         15648
_refine_ls_number_parameters     848
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1134
_refine_ls_wR_factor_ref         0.3466
_refine_ls_wR_factor_gt          0.3136
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_restrained_S_all      1.465
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.52599(9) 0.26005(11) 0.36793(3) 0.0632(8) Uani 1 1 d . . . . .
Cu2 Cu 0.44754(9) 0.22448(11) 0.38629(3) 0.0669(8) Uani 1 1 d . . . . .
Cu3 Cu 0.21820(9) 0.10906(11) 0.44715(3) 0.0685(8) Uani 1 1 d . . . . .
Cu4 Cu 0.14085(9) 0.07344(11) 0.46545(3) 0.0625(8) Uani 1 1 d . . . . .
O1 O 0.4203(4) 0.2404(4) 0.36626(18) 0.065(4) Uani 1 1 d . . . . .
O2 O 0.1809(6) 0.1209(6) 0.43040(17) 0.095(5) Uani 1 1 d . . . . .
O3 O 0.5377(5) 0.3238(5) 0.37408(16) 0.083(4) Uani 1 1 d . . . . .
O4 O 0.4792(4) 0.2902(5) 0.39457(14) 0.071(4) Uani 1 1 d . . . . .
O5 O 0.1099(5) 0.0753(5) 0.44379(16) 0.081(4) Uani 1 1 d . . . . .
O6 O 0.4336(6) 0.1639(4) 0.37466(18) 0.094(6) Uani 1 1 d . . . . .
O7 O 0.4866(6) 0.2149(5) 0.40369(15) 0.084(3) Uani 1 1 d . . . . .
O8 O 0.4850(6) 0.2578(5) 0.34987(17) 0.093(5) Uani 1 1 d . . . . .
O9 O 0.1901(7) 0.0382(6) 0.43957(16) 0.085(5) Uani 1 1 d . . . . .
O10 O 0.1625(7) 0.1407(7) 0.4694(2) 0.117(6) Uani 1 1 d . . . . .
O11 O 0.5563(6) 0.2581(5) 0.38842(17) 0.084(3) Uani 1 1 d . . . . .
O12 O 0.5054(6) 0.1915(5) 0.36338(16) 0.073(4) Uani 1 1 d . . . . .
O13 O 0.2354(6) 0.1728(5) 0.45708(19) 0.088(5) Uani 1 1 d . . . . .
O14 O 0.1835(6) 0.0769(4) 0.48423(14) 0.068(4) Uani 1 1 d . . . . .
O15 O 0.0737(5) 0.0436(8) 0.4801(2) 0.143(7) Uani 1 1 d . . . . .
O16 O 0.1316(5) 0.0101(5) 0.45875(18) 0.076(4) Uani 1 1 d . . . . .
O17 O 0.2427(6) 0.0922(6) 0.4668(2) 0.097(5) Uani 1 1 d . . . . .
O18 O 0.2897(9) 0.1458(9) 0.4372(3) 0.176(8) Uiso 1 1 d . . . . .
C2 C 0.1273(4) 0.1249(5) 0.4027(2) 0.102(8) Uani 1 1 d G . . . .
H2 H 0.1604 0.1366 0.4015 0.122 Uiso 1 1 calc R U . . .
C3 C 0.1030(6) 0.0991(5) 0.41698(17) 0.078(4) Uani 1 1 d G . . . .
C9 C 0.0535(5) 0.0818(4) 0.41869(15) 0.074(6) Uani 1 1 d G . . . .
H9 H 0.0373 0.0645 0.4283 0.089 Uiso 1 1 calc R U . . .
C10 C 0.0284(4) 0.0902(5) 0.4061(2) 0.080(7) Uani 1 1 d G . . . .
H10 H -0.0048 0.0786 0.4072 0.096 Uiso 1 1 calc R U . . .
C19 C 0.0527(6) 0.1160(5) 0.39177(16) 0.080(6) Uani 1 1 d DG . . . .
C28 C 0.1022(6) 0.1334(5) 0.39007(15) 0.098(7) Uani 1 1 d G . . . .
H28 H 0.1184 0.1506 0.3805 0.118 Uiso 1 1 calc R U . . .
C22 C 0.7568(7) 0.0699(5) 0.51229(18) 0.093(7) Uani 1 1 d DG . . . .
C29 C 0.7244(5) 0.0331(6) 0.52286(19) 0.087(6) Uani 1 1 d G . . . .
H29 H 0.6945 0.0304 0.5253 0.104 Uiso 1 1 calc R U . . .
C30 C 0.7366(6) 0.0005(4) 0.52973(15) 0.078(5) Uani 1 1 d G . . . .
H30 H 0.7149 -0.0241 0.5368 0.093 Uiso 1 1 calc R U . . .
C31 C 0.7812(7) 0.0047(5) 0.52604(18) 0.084(6) Uani 1 1 d G . . . .
C32 C 0.8136(5) 0.0415(7) 0.5155(2) 0.094(7) Uani 1 1 d G . . . .
H32 H 0.8435 0.0442 0.5130 0.112 Uiso 1 1 calc R U . . .
C58 C 0.8014(6) 0.0741(5) 0.50860(17) 0.108(8) Uani 1 1 d G . . . .
H58 H 0.8231 0.0987 0.5015 0.130 Uiso 1 1 calc R U . . .
C1 C 0.7950(9) -0.0304(8) 0.5338(3) 0.066(6) Uani 1 1 d . . . . .
C4 C 0.2232(9) 0.0804(8) 0.4814(3) 0.084(8) Uani 1 1 d . . . . .
C5 C 0.1388(10) 0.1029(8) 0.4313(3) 0.078(4) Uani 1 1 d . . . . .
O20 O 0.5917(6) 0.2874(6) 0.3540(2) 0.116(5) Uiso 1 1 d . . . . .
O21 O 0.3786(7) 0.2036(7) 0.3988(2) 0.142(6) Uiso 1 1 d . . . . .
C8 C 0.6087(11) 0.0589(10) 0.4720(3) 0.169(10) Uiso 1 1 d D . . . .
H8A H 0.5745 0.0487 0.4712 0.202 Uiso 1 1 calc R U . . .
H8B H 0.6109 0.0348 0.4789 0.202 Uiso 1 1 calc R U . . .
C11 C 0.6123(8) 0.2189(8) 0.4417(2) 0.079(4) Uani 1 1 d D . . . .
C12 C 0.6342(8) 0.2464(8) 0.4282(3) 0.095(7) Uani 1 1 d . . . . .
H12 H 0.6678 0.2655 0.4276 0.114 Uiso 1 1 calc R U . . .
C13 C 0.1507(7) 0.0046(7) 0.4462(3) 0.060(5) Uani 1 1 d . . . . .
C14 C 0.5575(9) 0.2261(8) 0.4154(3) 0.084(5) Uani 1 1 d . . . . .
C15 C 0.5606(8) 0.1968(7) 0.4437(2) 0.079(4) Uani 1 1 d . . . . .
H15 H 0.5452 0.1807 0.4535 0.094 Uiso 1 1 calc R U . . .
C16 C 0.5115(11) 0.3264(6) 0.3867(3) 0.100(4) Uani 1 1 d D . . . .
C17 C 0.6325(7) 0.1060(8) 0.4821(2) 0.095(7) Uani 1 1 d D . . . .
C18 C 0.0286(7) 0.2272(6) 0.3500(2) 0.076(6) Uiso 1 1 d D . . . .
C20 C 0.5337(7) 0.2006(7) 0.4300(2) 0.070(5) Uani 1 1 d . . . . .
H20 H 0.5001 0.1860 0.4308 0.084 Uiso 1 1 calc R U . . .
C21 C 0.6248(9) 0.0542(9) 0.4543(3) 0.169(10) Uiso 1 1 d D . . . .
H21 H 0.6200 0.0785 0.4483 0.202 Uiso 1 1 calc R U . . .
C23 C 0.6042(9) 0.2457(8) 0.4145(3) 0.084(5) Uani 1 1 d . . . . .
H23 H 0.6194 0.2602 0.4045 0.101 Uiso 1 1 calc R U . . .
C24 C 0.5832(10) 0.0068(11) 0.4464(4) 0.24(2) Uiso 1 1 d D . . . .
H24A H 0.5792 -0.0211 0.4527 0.292 Uiso 1 1 calc R U . . .
H24B H 0.5530 0.0072 0.4469 0.292 Uiso 1 1 calc R U . . .
C25 C 0.4643(13) 0.1541(14) 0.3655(3) 0.116(10) Uani 1 1 d . . . . .
C26 C 0.5340(10) 0.2383(8) 0.4013(3) 0.084(3) Uani 1 1 d . . . . .
C27 C 0.4425(11) 0.2510(8) 0.3524(3) 0.076(7) Uani 1 1 d . . . . .
C34 C 0.2560(6) 0.3223(7) 0.2828(3) 0.110(5) Uani 1 1 d D . . . .
C35 C 0.3577(7) 0.3018(7) 0.2975(2) 0.0813(19) Uani 1 1 d D . . . .
C36 C 0.3945(9) 0.3377(9) 0.2832(3) 0.114(8) Uani 1 1 d . . . . .
H36 H 0.4250 0.3406 0.2830 0.136 Uiso 1 1 calc DR U . . .
C37 C 0.3882(10) 0.3609(10) 0.2729(4) 0.146(11) Uani 1 1 d . . . . .
H37 H 0.4125 0.3843 0.2661 0.176 Uiso 1 1 calc R U . . .
C38 C 0.3323(8) 0.3468(8) 0.2720(3) 0.090(6) Uiso 1 1 d . . . . .
C39 C 0.3003(6) 0.3193(8) 0.2845(3) 0.110(5) Uani 1 1 d . . . . .
C40 C 0.3128(8) 0.2969(8) 0.2970(3) 0.109(7) Uani 1 1 d . . . . .
H40 H 0.2900 0.2783 0.3051 0.131 Uiso 1 1 calc R U . . .
C41 C 0.2629(5) 0.4104(5) 0.24833(16) 0.076(2) Uani 1 1 d G . . . .
C42 C 0.3096(5) 0.4256(4) 0.24252(14) 0.094(6) Uani 1 1 d G . . . .
H42 H 0.3228 0.4488 0.2340 0.112 Uiso 1 1 calc R U . . .
C43 C 0.3364(4) 0.4063(5) 0.24941(16) 0.099(7) Uani 1 1 d G . . . .
H43 H 0.3677 0.4165 0.2455 0.119 Uiso 1 1 calc R U . . .
C44 C 0.3166(4) 0.3718(5) 0.26210(17) 0.081(6) Uani 1 1 d G . . . .
C45 C 0.2700(4) 0.3565(5) 0.26791(18) 0.110(5) Uani 1 1 d G . . . .
C46 C 0.2431(4) 0.3758(5) 0.26103(18) 0.118(9) Uani 1 1 d G . . . .
H46 H 0.2119 0.3656 0.2649 0.142 Uiso 1 1 calc R U . . .
C47 C 0.6310(6) 0.6452(4) 0.4532(2) 0.129(4) Uani 1 1 d G . . . .
C48 C 0.6461(6) 0.6786(5) 0.46628(17) 0.129(4) Uani 1 1 d G . . . .
H48 H 0.6287 0.6706 0.4763 0.155 Uiso 1 1 calc R U . . .
C49 C 0.6873(7) 0.7240(5) 0.46439(17) 0.129(4) Uani 1 1 d G . . . .
C50 C 0.7133(6) 0.7360(4) 0.44944(19) 0.129(4) Uani 1 1 d G . . . .
H50 H 0.7409 0.7664 0.4482 0.155 Uiso 1 1 calc R U . . .
C51 C 0.6983(6) 0.7026(5) 0.43637(16) 0.129(4) Uani 1 1 d G . . . .
H51 H 0.7157 0.7106 0.4264 0.155 Uiso 1 1 calc R U . . .
C52 C 0.6571(7) 0.6571(5) 0.43825(17) 0.129(4) Uani 1 1 d G . . . .
C53 C 0.1359(5) -0.0429(4) 0.43945(15) 0.076(2) Uani 1 1 d G . . . .
C54 C 0.1532(4) -0.0499(4) 0.42426(15) 0.076(2) Uani 1 1 d G . . . .
H54 H 0.1775 -0.0235 0.4185 0.091 Uiso 1 1 calc R U . . .
C55 C 0.1340(5) -0.0964(5) 0.41766(13) 0.096(3) Uani 1 1 d G . . . .
H55 H 0.1456 -0.1011 0.4075 0.115 Uiso 1 1 calc R U . . .
C56 C 0.0976(5) -0.1359(4) 0.42626(15) 0.076(2) Uani 1 1 d G . . . .
C57 C 0.0804(4) -0.1289(4) 0.44145(15) 0.076(2) Uani 1 1 d G . . . .
H57 H 0.0560 -0.1554 0.4472 0.091 Uiso 1 1 calc R U . . .
C33 C 0.0995(5) -0.0825(5) 0.44804(12) 0.076(2) Uani 1 1 d G . . . .
H33 H 0.0879 -0.0778 0.4582 0.091 Uiso 1 1 calc R U . . .
C59 C 0.2494(5) 0.0758(5) 0.49608(14) 0.0813(19) Uani 1 1 d G . . . .
C60 C 0.2869(5) 0.0668(5) 0.49241(12) 0.0813(19) Uani 1 1 d G . . . .
H60 H 0.2972 0.0685 0.4814 0.098 Uiso 1 1 calc R U . . .
C61 C 0.3091(4) 0.0553(5) 0.50525(16) 0.0813(19) Uani 1 1 d G . . . .
H61 H 0.3342 0.0493 0.5028 0.098 Uiso 1 1 calc R U . . .
C62 C 0.2937(4) 0.0528(5) 0.52177(14) 0.0813(19) Uani 1 1 d G . . . .
C63 C 0.2562(5) 0.0617(5) 0.52545(12) 0.0813(19) Uani 1 1 d G . . . .
H63 H 0.2459 0.0600 0.5365 0.098 Uiso 1 1 calc R U . . .
C64 C 0.2340(4) 0.0733(5) 0.51260(15) 0.0813(19) Uani 1 1 d G . . . .
H64 H 0.2089 0.0793 0.5151 0.098 Uiso 1 1 calc R U . . .
C65 C 0.3758(5) 0.2816(6) 0.31159(15) 0.0813(19) Uani 1 1 d DG . . . .
C66 C 0.3476(4) 0.2628(6) 0.32597(19) 0.122(9) Uani 1 1 d G . . . .
H66 H 0.3162 0.2576 0.3262 0.146 Uiso 1 1 calc R U . . .
C67 C 0.3665(5) 0.2518(5) 0.33996(14) 0.092(6) Uani 1 1 d G . . . .
H67 H 0.3477 0.2392 0.3496 0.111 Uiso 1 1 calc R U . . .
C68 C 0.4136(5) 0.2596(5) 0.33958(15) 0.076(5) Uani 1 1 d G . . . .
C69 C 0.4418(4) 0.2784(6) 0.32520(19) 0.111(8) Uani 1 1 d G . . . .
H69 H 0.4732 0.2837 0.3249 0.134 Uiso 1 1 calc R U . . .
C70 C 0.4229(5) 0.2894(5) 0.31120(15) 0.117(8) Uani 1 1 d G . . . .
H70 H 0.4417 0.3020 0.3016 0.141 Uiso 1 1 calc DR U . . .
C71 C 0.4510(5) 0.1109(4) 0.35965(17) 0.090(3) Uani 1 1 d G . . . .
C72 C 0.4833(4) 0.1062(4) 0.34910(18) 0.090(3) Uani 1 1 d G . . . .
H72 H 0.5141 0.1327 0.3472 0.108 Uiso 1 1 calc R U . . .
C73 C 0.4696(5) 0.0621(5) 0.34133(17) 0.090(3) Uani 1 1 d G . . . .
H73 H 0.4912 0.0590 0.3343 0.108 Uiso 1 1 calc R U . . .
C74 C 0.4235(5) 0.0226(4) 0.34411(17) 0.090(3) Uani 1 1 d G . . . .
C75 C 0.3912(4) 0.0272(4) 0.35465(18) 0.090(3) Uani 1 1 d G . . . .
H75 H 0.3604 0.0008 0.3565 0.108 Uiso 1 1 calc R U . . .
C76 C 0.4050(5) 0.0714(5) 0.36242(16) 0.090(3) Uani 1 1 d G . . . .
H76 H 0.3834 0.0745 0.3695 0.108 Uiso 1 1 calc R U . . .
C77 C 0.7198(5) 0.1642(5) 0.48549(18) 0.096(3) Uani 1 1 d G . . . .
C78 C 0.7678(5) 0.1807(4) 0.49000(19) 0.096(3) Uani 1 1 d G . . . .
H78 H 0.7917 0.2121 0.4873 0.115 Uiso 1 1 calc R U . . .
C79 C 0.7800(4) 0.1502(5) 0.49857(18) 0.096(3) Uani 1 1 d G . . . .
H79 H 0.8121 0.1612 0.5016 0.115 Uiso 1 1 calc R U . . .
C80 C 0.7442(5) 0.1032(5) 0.50263(17) 0.096(3) Uani 1 1 d DG . . . .
C81 C 0.6962(5) 0.0868(4) 0.49812(19) 0.096(3) Uani 1 1 d G . . . .
H81 H 0.6723 0.0553 0.5008 0.115 Uiso 1 1 calc R U . . .
C82 C 0.6840(4) 0.1173(5) 0.48956(19) 0.096(3) Uani 1 1 d G . . . .
C83 C 0.6962(5) 0.1845(5) 0.47523(17) 0.096(3) Uani 1 1 d G . . . .
C84 C 0.6477(5) 0.1507(4) 0.47242(19) 0.096(3) Uani 1 1 d G . . . .
C85 C 0.6195(4) 0.1628(5) 0.46240(19) 0.089(6) Uani 1 1 d G . . . .
H85 H 0.5870 0.1402 0.4605 0.106 Uiso 1 1 calc R U . . .
C86 C 0.6399(5) 0.2087(5) 0.45518(16) 0.096(3) Uani 1 1 d DG . . . .
C87 C 0.6885(5) 0.2424(4) 0.45800(18) 0.096(3) Uani 1 1 d G . . . .
H87 H 0.7021 0.2731 0.4532 0.115 Uiso 1 1 calc R U . . .
C88 C 0.7166(4) 0.2303(5) 0.46802(19) 0.096(3) Uani 1 1 d G . . . .
H88 H 0.7491 0.2529 0.4699 0.115 Uiso 1 1 calc R U . . .
C89 C 0.5972(6) 0.5719(5) 0.43682(14) 0.110(3) Uani 1 1 d DG . . . .
C90 C 0.6336(6) 0.6110(4) 0.42809(17) 0.110(3) Uani 1 1 d G . . . .
C91 C 0.6479(5) 0.6040(4) 0.41231(17) 0.110(3) Uani 1 1 d G . . . .
H91 H 0.6723 0.6301 0.4065 0.132 Uiso 1 1 calc R U . . .
C92 C 0.6257(6) 0.5578(5) 0.40525(15) 0.110(3) Uani 1 1 d G . . . .
H92 H 0.6352 0.5531 0.3947 0.132 Uiso 1 1 calc R U . . .
C93 C 0.5892(6) 0.5187(4) 0.41397(18) 0.110(3) Uani 1 1 d G . . . .
C94 C 0.5750(5) 0.5257(5) 0.42976(18) 0.110(3) Uani 1 1 d G . . . .
H94 H 0.5506 0.4995 0.4356 0.132 Uiso 1 1 calc R U . . .
C95 C -0.0279(5) 0.2470(4) 0.33489(18) 0.090(6) Uani 1 1 d G . . . .
H95 H -0.0038 0.2786 0.3325 0.108 Uiso 1 1 calc R U . . .
C96 C -0.0168(4) 0.2166(5) 0.34409(18) 0.087(4) Uani 1 1 d G . . . .
C97 C -0.0529(5) 0.1694(5) 0.34772(18) 0.087(4) Uani 1 1 d G . . . .
C98 C -0.1001(5) 0.1526(4) 0.3421(2) 0.119(6) Uani 1 1 d G . . . .
H98 H -0.1243 0.1210 0.3446 0.142 Uiso 1 1 calc R U . . .
C99 C -0.1112(4) 0.1829(6) 0.3329(2) 0.119(6) Uani 1 1 d G . . . .
H99 H -0.1428 0.1717 0.3292 0.142 Uiso 1 1 calc R U . . .
C100 C -0.0751(6) 0.2301(5) 0.32932(17) 0.106(8) Uani 1 1 d G . . . .
C101 C -0.0322(5) 0.1449(6) 0.35720(17) 0.083(6) Uani 1 1 d G . . . .
C102 C -0.0528(4) 0.1006(5) 0.3656(2) 0.174(15) Uani 1 1 d G . . . .
H102 H -0.0854 0.0778 0.3639 0.209 Uiso 1 1 calc R U . . .
C103 C -0.0248(6) 0.0904(5) 0.3764(2) 0.108(7) Uani 1 1 d G . . . .
H103 H -0.0385 0.0608 0.3820 0.129 Uiso 1 1 calc R U . . .
C104 C 0.0239(5) 0.1245(6) 0.37883(16) 0.093(7) Uani 1 1 d DG . . . .
C105 C 0.0445(4) 0.1687(5) 0.37046(18) 0.088(5) Uani 1 1 d G . . . .
H105 H 0.0771 0.1915 0.3721 0.106 Uiso 1 1 calc R U . . .
C106 C 0.0165(5) 0.1789(4) 0.35964(17) 0.088(5) Uani 1 1 d G . . . .
C107 C 0.5326(6) 0.3777(4) 0.39371(18) 0.100(4) Uani 1 1 d DG . . . .
C108 C 0.5148(5) 0.3838(5) 0.40892(18) 0.100(4) Uani 1 1 d G . . . .
H108 H 0.4899 0.3571 0.4144 0.120 Uiso 1 1 calc R U . . .
C109 C 0.5343(6) 0.4298(6) 0.41596(16) 0.104(7) Uani 1 1 d G . . . .
H109 H 0.5223 0.4339 0.4261 0.125 Uiso 1 1 calc R U . . .
C110 C 0.5715(6) 0.4697(4) 0.4078(2) 0.084(6) Uani 1 1 d G . . . .
C111 C 0.5893(5) 0.4636(5) 0.3926(2) 0.118(8) Uani 1 1 d G . . . .
H111 H 0.6142 0.4902 0.3871 0.142 Uiso 1 1 calc R U . . .
C112 C 0.5699(6) 0.4176(6) 0.38554(15) 0.100(4) Uani 1 1 d G . . . .
H112 H 0.5818 0.4135 0.3754 0.120 Uiso 1 1 calc R U . . .
C113 C 0.6783(9) 0.0722(13) 0.4499(5) 0.230(18) Uiso 1 1 d D . . . .
H11A H 0.6808 0.0660 0.4382 0.276 Uiso 1 1 calc R U . . .
H11B H 0.6973 0.1064 0.4520 0.276 Uiso 1 1 calc R U . . .
H11C H 0.6901 0.0553 0.4567 0.276 Uiso 1 1 calc R U . . .
C114 C 0.5956(16) 0.0031(14) 0.4282(3) 0.27(2) Uiso 1 1 d D . . . .
H11D H 0.5700 -0.0261 0.4233 0.320 Uiso 1 1 calc R U . . .
H11E H 0.5992 0.0307 0.4221 0.320 Uiso 1 1 calc R U . . .
H11F H 0.6254 0.0025 0.4278 0.320 Uiso 1 1 calc R U . . .
C115 C 0.5987(7) 0.0960(7) 0.4975(2) 0.089(6) Uiso 1 1 d D . . . .
H11G H 0.5669 0.0882 0.4934 0.107 Uiso 1 1 calc R U . . .
H11H H 0.5951 0.0676 0.5033 0.107 Uiso 1 1 calc R U . . .
C116 C 0.6162(8) 0.1382(7) 0.5102(2) 0.109(7) Uiso 1 1 d D . . . .
H116 H 0.6493 0.1462 0.5132 0.131 Uiso 1 1 calc R U . . .
C117 C 0.6183(15) 0.1880(10) 0.5086(5) 0.213(16) Uiso 1 1 d D . . . .
H11I H 0.6312 0.2062 0.5187 0.256 Uiso 1 1 calc R U . . .
H11J H 0.6389 0.2058 0.4993 0.256 Uiso 1 1 calc R U . . .
H11K H 0.5862 0.1827 0.5067 0.256 Uiso 1 1 calc R U . . .
C118 C 0.5836(14) 0.1055(12) 0.5247(4) 0.228(18) Uiso 1 1 d D . . . .
H11L H 0.5502 0.0916 0.5211 0.274 Uiso 1 1 calc R U . . .
H11M H 0.5899 0.0788 0.5259 0.274 Uiso 1 1 calc R U . . .
C119 C 0.587(3) 0.127(3) 0.5425(5) 0.62(8) Uiso 1 1 d D . . . .
H11N H 0.5646 0.1018 0.5499 0.743 Uiso 1 1 calc R U . . .
H11O H 0.6195 0.1395 0.5467 0.743 Uiso 1 1 calc R U . . .
H11P H 0.5795 0.1524 0.5419 0.743 Uiso 1 1 calc R U . . .
C120 C 0.0582(13) 0.2254(13) 0.3349(4) 0.225(8) Uiso 1 1 d D . . . .
H12C H 0.0885 0.2318 0.3400 0.271 Uiso 1 1 calc R U . . .
H12D H 0.0659 0.2546 0.3287 0.271 Uiso 1 1 calc R U . . .
C121 C 0.0501(13) 0.1883(13) 0.3210(3) 0.225(8) Uiso 1 1 d D . . . .
H121 H 0.0211 0.1595 0.3252 0.271 Uiso 1 1 calc R U . . .
C122 C 0.0292(14) 0.1995(15) 0.3052(4) 0.225(8) Uiso 1 1 d D . . . .
H12E H 0.0243 0.1765 0.2965 0.271 Uiso 1 1 calc R U . . .
H12F H -0.0012 0.1974 0.3079 0.271 Uiso 1 1 calc R U . . .
H12G H 0.0516 0.2317 0.3013 0.271 Uiso 1 1 calc R U . . .
C123 C 0.0855(12) 0.1682(12) 0.3192(4) 0.225(8) Uiso 1 1 d D . . . .
H12H H 0.0864 0.1613 0.3074 0.271 Uiso 1 1 calc R U . . .
H12I H 0.1176 0.1945 0.3221 0.271 Uiso 1 1 calc R U . . .
C124 C 0.0600(6) 0.2715(6) 0.3609(2) 0.079(5) Uiso 1 1 d D . . . .
H12J H 0.0861 0.2678 0.3656 0.095 Uiso 1 1 calc R U . . .
H12K H 0.0748 0.2999 0.3537 0.095 Uiso 1 1 calc R U . . .
C125 C 0.0347(9) 0.2816(10) 0.3754(3) 0.131(9) Uiso 1 1 d D . . . .
C126 C 0.0063(13) 0.2384(12) 0.3870(4) 0.199(14) Uiso 1 1 d D . . . .
C132 C 0.2098(10) 0.2733(10) 0.2798(4) 0.236(7) Uiso 1 1 d D . . . .
H13F H 0.2053 0.2584 0.2908 0.283 Uiso 1 1 calc R U . . .
H13G H 0.1856 0.2833 0.2793 0.283 Uiso 1 1 calc R U . . .
C133 C 0.1865(10) 0.2285(11) 0.2686(5) 0.236(7) Uiso 1 1 d D . . . .
C134 C 0.2353(14) 0.2487(15) 0.2596(5) 0.236(7) Uiso 1 1 d D . . . .
C135 C 0.5939(13) 0.5867(13) 0.4561(4) 0.173(13) Uiso 1 1 d D . . . .
C136 C 0.6005(11) 0.5608(14) 0.4712(4) 0.249(10) Uiso 1 1 d D . . . .
H13H H 0.6058 0.5801 0.4813 0.299 Uiso 1 1 calc R U . . .
H13I H 0.5712 0.5297 0.4729 0.299 Uiso 1 1 calc R U . . .
C137 C 0.6436(9) 0.5528(10) 0.4685(4) 0.249(10) Uiso 1 1 d D . . . .
H137 H 0.6428 0.5294 0.4767 0.299 Uiso 1 1 calc R U . . .
C138 C 0.6911(11) 0.6018(9) 0.4704(5) 0.249(10) Uiso 1 1 d D . . . .
H13J H 0.6867 0.6221 0.4785 0.299 Uiso 1 1 calc R U . . .
H13K H 0.7002 0.6188 0.4597 0.299 Uiso 1 1 calc R U . . .
C139 C 0.5411(15) 0.5754(15) 0.4576(6) 0.279(11) Uiso 1 1 d D . . . .
C140 C 0.5391(19) 0.6080(12) 0.4434(4) 0.279(11) Uiso 1 1 d D . . . .
H140 H 0.5047 0.5868 0.4407 0.334 Uiso 1 1 calc R U . . .
C141 C 0.6414(13) 0.5340(12) 0.4506(4) 0.249(10) Uiso 1 1 d D . . . .
H14A H 0.6684 0.5290 0.4488 0.299 Uiso 1 1 calc R U . . .
H14B H 0.6117 0.5039 0.4491 0.299 Uiso 1 1 calc R U . . .
H14C H 0.6428 0.5574 0.4426 0.299 Uiso 1 1 calc R U . . .
C142 C 0.5552(18) 0.6259(14) 0.4252(4) 0.279(11) Uiso 1 1 d D . . . .
H14D H 0.5278 0.6098 0.4176 0.334 Uiso 1 1 calc R U . . .
H14E H 0.5802 0.6189 0.4216 0.334 Uiso 1 1 calc R U . . .
C143 C 0.5326(17) 0.6481(14) 0.4524(4) 0.279(11) Uiso 1 1 d D . . . .
H14F H 0.5226 0.6386 0.4638 0.334 Uiso 1 1 calc R U . . .
H14G H 0.5629 0.6782 0.4523 0.334 Uiso 1 1 calc R U . . .
H14H H 0.5084 0.6522 0.4466 0.334 Uiso 1 1 calc R U . . .
C146 C 0.5750(18) 0.6813(14) 0.4250(5) 0.279(11) Uiso 1 1 d D . . . .
H14I H 0.5853 0.6936 0.4138 0.334 Uiso 1 1 calc R U . . .
H14J H 0.5500 0.6879 0.4285 0.334 Uiso 1 1 calc R U . . .
H14K H 0.6021 0.6970 0.4325 0.334 Uiso 1 1 calc R U . . .
C147 C 0.1320(11) 0.2023(14) 0.2640(5) 0.236(7) Uiso 1 1 d D . . . .
C148 C 0.7313(10) 0.5913(14) 0.4765(5) 0.249(10) Uiso 1 1 d D . . . .
H14S H 0.7612 0.6214 0.4778 0.299 Uiso 1 1 calc R U . . .
H14T H 0.7220 0.5747 0.4871 0.299 Uiso 1 1 calc R U . . .
H14U H 0.7355 0.5714 0.4684 0.299 Uiso 1 1 calc R U . . .
C149 C 0.0780(14) 0.1234(12) 0.3290(5) 0.225(8) Uiso 1 1 d D . . . .
H14V H 0.1035 0.1167 0.3262 0.271 Uiso 1 1 calc R U . . .
H14W H 0.0787 0.1294 0.3408 0.271 Uiso 1 1 calc R U . . .
H14X H 0.0473 0.0960 0.3260 0.271 Uiso 1 1 calc R U . . .
NS1 N 0.3707(10) 0.1643(10) 0.4367(4) 0.210(10) Uiso 1 1 d D . . . .
CS11 C 0.3295(10) 0.1533(14) 0.4404(5) 0.210(10) Uiso 1 1 d D . . . .
CS12 C 0.4049(10) 0.2036(10) 0.4401(4) 0.156(10) Uiso 1 1 d D . . . .
CS13 C 0.3772(15) 0.1366(14) 0.4278(6) 0.28(2) Uiso 1 1 d D . . . .
C127 C 0.0623(17) 0.3341(12) 0.3820(6) 0.25(2) Uiso 1 1 d D . . . .
C128 C 0.2475(13) 0.3458(11) 0.2985(5) 0.236(7) Uiso 1 1 d D . . . .
H12A H 0.2201 0.3502 0.2960 0.283 Uiso 1 1 calc R U . . .
H12B H 0.2375 0.3224 0.3076 0.283 Uiso 1 1 calc R U . . .
C129 C 0.2880(13) 0.3939(12) 0.3053(5) 0.236(7) Uiso 1 1 d D . . . .
C130 C 0.2599(13) 0.3928(16) 0.3213(5) 0.236(7) Uiso 1 1 d D . . . .
C131 C 0.3412(12) 0.4336(16) 0.3025(5) 0.236(7) Uiso 1 1 d D . . . .
CS21 C 0.3425(12) 0.1746(19) 0.3929(8) 0.299(13) Uiso 1 1 d D . . . .
NS2 N 0.2989(12) 0.1489(13) 0.3952(4) 0.299(13) Uiso 1 1 d D . . . .
CS22 C 0.2842(19) 0.1062(14) 0.3983(7) 0.299(13) Uiso 1 1 d D . . . .
CS23 C 0.2725(17) 0.1598(19) 0.3877(7) 0.299(13) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O11 1.909(13) . ?
Cu1 O8 1.917(16) . ?
Cu1 O3 1.932(12) . ?
Cu1 O12 1.973(13) . ?
Cu1 O20 2.128(17) . ?
Cu1 Cu2 2.610(3) . ?
Cu2 O4 1.927(13) . ?
Cu2 O7 1.982(14) . ?
Cu2 O6 1.977(16) . ?
Cu2 O1 1.996(13) . ?
Cu2 O21 2.19(2) . ?
Cu3 O17 1.939(16) . ?
Cu3 O2 1.941(15) . ?
Cu3 O13 1.981(16) . ?
Cu3 O9 2.056(15) . ?
Cu3 O18 2.12(2) . ?
Cu3 Cu4 2.583(4) . ?
Cu4 O10 1.919(17) . ?
Cu4 O16 1.959(15) . ?
Cu4 O14 1.984(11) . ?
Cu4 O5 1.999(12) . ?
Cu4 O15 2.189(13) . ?
O1 C27 1.26(3) . ?
O2 C5 1.17(3) . ?
O3 C16 1.33(3) . ?
O4 C16 1.26(3) . ?
O5 C5 1.34(3) . ?
O6 C25 1.37(3) . ?
O7 C26 1.32(3) . ?
O8 C27 1.28(3) . ?
O9 C13 1.29(2) . ?
O10 C1 1.26(3) 5_666 ?
O11 C26 1.23(3) . ?
O12 C25 1.26(3) . ?
O13 C1 1.23(3) 5_666 ?
O14 C4 1.23(2) . ?
O16 C13 1.23(2) . ?
O17 C4 1.28(2) . ?
O18 CS11 1.19(3) . ?
C2 C3 1.3900 . ?
C2 C28 1.3900 . ?
C3 C9 1.3900 . ?
C3 C5 1.57(2) . ?
C9 C10 1.3900 . ?
C10 C19 1.3900 . ?
C19 C28 1.3900 . ?
C19 C104 1.488(10) . ?
C22 C29 1.3900 . ?
C22 C58 1.3900 . ?
C22 C80 1.515(10) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 C1 1.52(2) . ?
C32 C58 1.3900 . ?
C1 O13 1.23(3) 5_656 ?
C1 O10 1.26(3) 5_656 ?
C4 C59 1.48(3) . ?
O21 CS21 1.15(4) . ?
C8 C17 1.529(13) . ?
C8 C21 1.532(13) . ?
C11 C12 1.34(3) . ?
C11 C15 1.44(3) . ?
C11 C86 1.519(11) . ?
C12 C23 1.43(3) . ?
C13 C53 1.44(2) . ?
C14 C23 1.30(3) . ?
C14 C20 1.40(3) . ?
C14 C26 1.50(3) . ?
C15 C20 1.43(2) . ?
C16 C107 1.525(12) . ?
C17 C84 1.47(2) . ?
C17 C115 1.549(12) . ?
C17 C82 1.61(2) . ?
C18 C96 1.39(2) . ?
C18 C124 1.529(12) . ?
C18 C120 1.540(13) . ?
C18 C106 1.58(2) . ?
C21 C113 1.541(13) . ?
C21 C24 1.555(13) . ?
C24 C114 1.517(13) . ?
C25 C71 1.31(4) . ?
C27 C68 1.487(19) . ?
C34 C39 1.47(3) . ?
C34 C45 1.52(2) . ?
C34 C132 1.534(13) . ?
C34 C128 1.544(13) . ?
C35 C40 1.36(3) . ?
C35 C65 1.539(12) . ?
C35 C36 1.62(3) . ?
C36 C37 1.19(2) . ?
C37 C38 1.60(3) . ?
C38 C44 1.38(2) . ?
C38 C39 1.38(3) . ?
C39 C40 1.39(3) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C56 1.52(15) 17 ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 C135 1.65(4) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C49 C62 1.46(16) 5_666 ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C90 1.507(13) . ?
C53 C54 1.3900 . ?
C53 C33 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C56 C41 1.515(13) 17_545 ?
C57 C33 1.3900 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C62 C49 1.46(16) 5_656 ?
C63 C64 1.3900 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C74 C100 1.53(9) 17_545 ?
C75 C76 1.3900 . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C77 C83 1.458(13) . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C89 C135 1.62(4) . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C93 C110 1.453(14) . ?
C95 C96 1.3900 . ?
C95 C100 1.3900 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C97 C101 1.459(13) . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
C100 C74 1.53(16) 17 ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C115 C116 1.544(13) . ?
C116 C118 1.555(14) . ?
C116 C117 1.557(13) . ?
C118 C119 1.547(14) . ?
C120 C121 1.546(13) . ?
C121 C122 1.544(13) . ?
C121 C123 1.554(13) . ?
C123 C149 1.535(13) . ?
C124 C125 1.525(13) . ?
C125 C126 1.526(14) . ?
C125 C127 1.542(14) . ?
C132 C133 1.521(14) . ?
C133 C134 1.530(14) . ?
C133 C147 1.548(13) . ?
C135 C136 1.533(14) . ?
C135 C139 1.538(14) . ?
C136 C137 1.531(13) . ?
C137 C141 1.534(13) . ?
C137 C138 1.542(14) . ?
C138 C148 1.553(14) . ?
C139 C140 1.553(14) . ?
C140 C142 1.546(13) . ?
C140 C143 1.566(13) . ?
C142 C146 1.546(13) . ?
NS1 CS12 1.208(12) . ?
NS1 CS11 1.212(12) . ?
NS1 CS13 1.226(12) . ?
C128 C129 1.523(14) . ?
C129 C131 1.540(14) . ?
C129 C130 1.552(14) . ?
CS21 NS2 1.223(12) . ?
NS2 CS23 1.212(12) . ?
NS2 CS22 1.219(13) . ?

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
O11 Cu1 O8 169.4(7) . . ?
O11 Cu1 O3 89.0(6) . . ?
O8 Cu1 O3 89.9(7) . . ?
O11 Cu1 O12 90.8(5) . . ?
O8 Cu1 O12 88.7(6) . . ?
O3 Cu1 O12 172.0(6) . . ?
O11 Cu1 O20 92.8(7) . . ?
O8 Cu1 O20 97.8(6) . . ?
O3 Cu1 O20 93.9(6) . . ?
O12 Cu1 O20 94.1(7) . . ?
O11 Cu1 Cu2 84.1(5) . . ?
O8 Cu1 Cu2 85.3(4) . . ?
O3 Cu1 Cu2 87.4(4) . . ?
O12 Cu1 Cu2 84.6(5) . . ?
O20 Cu1 Cu2 176.6(5) . . ?
O4 Cu2 O7 84.3(5) . . ?
O4 Cu2 O6 163.4(7) . . ?
O7 Cu2 O6 91.7(5) . . ?
O4 Cu2 O1 93.1(5) . . ?
O7 Cu2 O1 168.8(6) . . ?
O6 Cu2 O1 87.7(5) . . ?
O4 Cu2 O21 94.2(6) . . ?
O7 Cu2 O21 104.2(6) . . ?
O6 Cu2 O21 102.4(8) . . ?
O1 Cu2 O21 86.8(6) . . ?
O4 Cu2 Cu1 81.6(4) . . ?
O7 Cu2 Cu1 85.4(5) . . ?
O6 Cu2 Cu1 82.0(6) . . ?
O1 Cu2 Cu1 83.5(4) . . ?
O21 Cu2 Cu1 169.2(5) . . ?
O17 Cu3 O2 167.5(7) . . ?
O17 Cu3 O13 91.1(6) . . ?
O2 Cu3 O13 87.6(6) . . ?
O17 Cu3 O9 87.0(6) . . ?
O2 Cu3 O9 92.3(6) . . ?
O13 Cu3 O9 170.1(7) . . ?
O17 Cu3 O18 89.1(8) . . ?
O2 Cu3 O18 103.2(8) . . ?
O13 Cu3 O18 85.0(8) . . ?
O9 Cu3 O18 104.7(8) . . ?
O17 Cu3 Cu4 81.4(6) . . ?
O2 Cu3 Cu4 86.1(5) . . ?
O13 Cu3 Cu4 86.5(5) . . ?
O9 Cu3 Cu4 83.6(5) . . ?
O18 Cu3 Cu4 167.1(6) . . ?
O10 Cu4 O16 167.9(8) . . ?
O10 Cu4 O14 87.6(6) . . ?
O16 Cu4 O14 90.5(5) . . ?
O10 Cu4 O5 91.0(6) . . ?
O16 Cu4 O5 88.4(6) . . ?
O14 Cu4 O5 168.5(6) . . ?
O10 Cu4 O15 97.1(8) . . ?
O16 Cu4 O15 95.0(7) . . ?
O14 Cu4 O15 96.7(7) . . ?
O5 Cu4 O15 94.8(7) . . ?
O10 Cu4 Cu3 82.6(7) . . ?
O16 Cu4 Cu3 85.3(5) . . ?
O14 Cu4 Cu3 85.7(5) . . ?
O5 Cu4 Cu3 82.9(4) . . ?
O15 Cu4 Cu3 177.6(6) . . ?
C27 O1 Cu2 120.7(12) . . ?
C5 O2 Cu3 121.8(14) . . ?
C16 O3 Cu1 117.2(11) . . ?
C16 O4 Cu2 124.5(12) . . ?
C5 O5 Cu4 118.3(13) . . ?
C25 O6 Cu2 129.1(19) . . ?
C26 O7 Cu2 116.2(14) . . ?
C27 O8 Cu1 122.2(13) . . ?
C13 O9 Cu3 120.0(14) . . ?
C1 O10 Cu4 123.6(15) 5_666 . ?
C26 O11 Cu1 124.0(17) . . ?
C25 O12 Cu1 129.2(19) . . ?
C1 O13 Cu3 117.5(14) 5_666 . ?
C4 O14 Cu4 120.7(16) . . ?
C13 O16 Cu4 122.5(14) . . ?
C4 O17 Cu3 127.5(16) . . ?
CS11 O18 Cu3 140(3) . . ?
C3 C2 C28 120.0 . . ?
C9 C3 C2 120.0 . . ?
C9 C3 C5 126.4(16) . . ?
C2 C3 C5 112.3(16) . . ?
C10 C9 C3 120.0 . . ?
C9 C10 C19 120.0 . . ?
C28 C19 C10 120.0 . . ?
C28 C19 C104 122.5(13) . . ?
C10 C19 C104 117.5(13) . . ?
C19 C28 C2 120.0 . . ?
C29 C22 C58 120.0 . . ?
C29 C22 C80 123.4(14) . . ?
C58 C22 C80 116.2(14) . . ?
C22 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C1 120.1(18) . . ?
C32 C31 C1 119.9(18) . . ?
C58 C32 C31 120.0 . . ?
C32 C58 C22 120.0 . . ?
O13 C1 O10 127.4(19) 5_656 5_656 ?
O13 C1 C31 117(2) 5_656 . ?
O10 C1 C31 116(2) 5_656 . ?
O14 C4 O17 121(3) . . ?
O14 C4 C59 117(2) . . ?
O17 C4 C59 122(2) . . ?
O2 C5 O5 127(2) . . ?
O2 C5 C3 127(2) . . ?
O5 C5 C3 105(2) . . ?
CS21 O21 Cu2 120(3) . . ?
C17 C8 C21 124(2) . . ?
C12 C11 C15 119.9(14) . . ?
C12 C11 C86 122.6(18) . . ?
C15 C11 C86 117.5(16) . . ?
C11 C12 C23 118.2(19) . . ?
O16 C13 O9 124(2) . . ?
O16 C13 C53 121.8(19) . . ?
O9 C13 C53 113.0(19) . . ?
C23 C14 C20 119(2) . . ?
C23 C14 C26 116(2) . . ?
C20 C14 C26 125(2) . . ?
C20 C15 C11 117.7(16) . . ?
O4 C16 O3 124.5(15) . . ?
O4 C16 C107 121(2) . . ?
O3 C16 C107 113(2) . . ?
C84 C17 C8 115.7(19) . . ?
C84 C17 C115 118.1(16) . . ?
C8 C17 C115 105.1(16) . . ?
C84 C17 C82 99.9(14) . . ?
C8 C17 C82 111.2(18) . . ?
C115 C17 C82 106.5(14) . . ?
C96 C18 C124 122.2(16) . . ?
C96 C18 C120 108(2) . . ?
C124 C18 C120 110.4(18) . . ?
C96 C18 C106 102.1(13) . . ?
C124 C18 C106 110.5(14) . . ?
C120 C18 C106 101.5(19) . . ?
C14 C20 C15 120.5(18) . . ?
C8 C21 C113 122(3) . . ?
C8 C21 C24 107.6(12) . . ?
C113 C21 C24 121.0(14) . . ?
C14 C23 C12 124(2) . . ?
C114 C24 C21 109.4(13) . . ?
O12 C25 C71 126(3) . . ?
O12 C25 O6 112(3) . . ?
C71 C25 O6 122(3) . . ?
O11 C26 O7 128(2) . . ?
O11 C26 C14 121(3) . . ?
O7 C26 C14 109(2) . . ?
O1 C27 O8 126.0(16) . . ?
O1 C27 C68 110(2) . . ?
O8 C27 C68 124(2) . . ?
C39 C34 C45 99.9(14) . . ?
C39 C34 C132 114(2) . . ?
C45 C34 C132 113(2) . . ?
C39 C34 C128 111(3) . . ?
C45 C34 C128 110(2) . . ?
C132 C34 C128 107.9(12) . . ?
C40 C35 C65 124.5(18) . . ?
C40 C35 C36 113.9(14) . . ?
C65 C35 C36 121.1(16) . . ?
C37 C36 C35 130(2) . . ?
C36 C37 C38 111(2) . . ?
C44 C38 C39 114.5(18) . . ?
C44 C38 C37 122.3(18) . . ?
C39 C38 C37 120.6(19) . . ?
C38 C39 C40 122.2(19) . . ?
C38 C39 C34 108.7(17) . . ?
C40 C39 C34 129(2) . . ?
C35 C40 C39 121.0(18) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C56 117(6) . 17 ?
C46 C41 C56 123(6) . 17 ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C38 C44 C43 136.1(12) . . ?
C38 C44 C45 103.9(12) . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C34 126.9(11) . . ?
C44 C45 C34 112.9(10) . . ?
C45 C46 C41 120.0 . . ?
C48 C47 C52 120.0 . . ?
C48 C47 C135 122.7(15) . . ?
C52 C47 C135 114.8(15) . . ?
C47 C48 C49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 C62 122(6) . 5_666 ?
C50 C49 C62 118(6) . 5_666 ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 C90 134.9(11) . . ?
C47 C52 C90 104.8(11) . . ?
C54 C53 C33 120.0 . . ?
C54 C53 C13 122.8(12) . . ?
C33 C53 C13 116.9(12) . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 C41 121.6(9) . 17_545 ?
C57 C56 C41 117.7(9) . 17_545 ?
C56 C57 C33 120.0 . . ?
C57 C33 C53 120.0 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 C4 115.9(13) . . ?
C64 C59 C4 123.4(13) . . ?
C59 C60 C61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 C49 117(3) . 5_656 ?
C61 C62 C49 122(3) . 5_656 ?
C62 C63 C64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C35 118.8(12) . . ?
C70 C65 C35 120.3(12) . . ?
C67 C66 C65 120.0 . . ?
C66 C67 C68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 C27 131.4(16) . . ?
C69 C68 C27 108.6(16) . . ?
C68 C69 C70 120.0 . . ?
C69 C70 C65 120.0 . . ?
C25 C71 C72 117.3(18) . . ?
C25 C71 C76 122.5(18) . . ?
C72 C71 C76 120.0 . . ?
C71 C72 C73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 C100 122(6) . 17_545 ?
C75 C74 C100 118(6) . 17_545 ?
C76 C75 C74 120.0 . . ?
C75 C76 C71 120.0 . . ?
C78 C77 C82 120.0 . . ?
C78 C77 C83 133.5(11) . . ?
C82 C77 C83 106.2(11) . . ?
C79 C78 C77 120.0 . . ?
C78 C79 C80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 C22 119.4(12) . . ?
C79 C80 C22 120.6(12) . . ?
C80 C81 C82 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 C17 129.4(12) . . ?
C77 C82 C17 110.5(11) . . ?
C84 C83 C88 120.0 . . ?
C84 C83 C77 111.6(11) . . ?
C88 C83 C77 128.4(11) . . ?
C85 C84 C83 120.0 . . ?
C85 C84 C17 128.6(12) . . ?
C83 C84 C17 111.3(12) . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 C11 119.9(13) . . ?
C87 C86 C11 119.1(13) . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C83 120.0 . . ?
C90 C89 C94 120.0 . . ?
C90 C89 C135 110.9(16) . . ?
C94 C89 C135 128.1(16) . . ?
C91 C90 C89 120.0 . . ?
C91 C90 C52 126.8(11) . . ?
C89 C90 C52 113.0(11) . . ?
C90 C91 C92 120.0 . . ?
C91 C92 C93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 C110 119.7(12) . . ?
C92 C93 C110 119.6(12) . . ?
C93 C94 C89 120.0 . . ?
C96 C95 C100 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 C18 112.8(12) . . ?
C95 C96 C18 127.1(13) . . ?
C96 C97 C98 120.0 . . ?
C96 C97 C101 109.6(11) . . ?
C98 C97 C101 130.4(11) . . ?
C99 C98 C97 120.0 . . ?
C98 C99 C100 120.0 . . ?
C99 C100 C95 120.0 . . ?
C99 C100 C74 118(4) . 17 ?
C95 C100 C74 120(3) . 17 ?
C102 C101 C106 120.0 . . ?
C102 C101 C97 132.8(12) . . ?
C106 C101 C97 106.3(12) . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 C19 119.5(12) . . ?
C103 C104 C19 120.1(12) . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 C18 130.7(11) . . ?
C101 C106 C18 109.0(11) . . ?
C108 C107 C112 120.0 . . ?
C108 C107 C16 118.4(15) . . ?
C112 C107 C16 121.6(15) . . ?
C109 C108 C107 120.0 . . ?
C108 C109 C110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 C93 118.5(13) . . ?
C109 C110 C93 121.2(13) . . ?
C110 C111 C112 120.0 . . ?
C111 C112 C107 120.0 . . ?
C116 C115 C17 115.1(16) . . ?
C115 C116 C118 94.3(19) . . ?
C115 C116 C117 130(2) . . ?
C118 C116 C117 115(2) . . ?
C119 C118 C116 120.6(16) . . ?
C18 C120 C121 136(3) . . ?
C122 C121 C120 110(2) . . ?
C122 C121 C123 120.4(15) . . ?
C120 C121 C123 120.0(15) . . ?
C149 C123 C121 122.0(16) . . ?
C125 C124 C18 116.9(17) . . ?
C126 C125 C124 114(2) . . ?
C126 C125 C127 122(3) . . ?
C124 C125 C127 114(3) . . ?
C133 C132 C34 144(2) . . ?
C132 C133 C134 88.0(9) . . ?
C132 C133 C147 122.4(16) . . ?
C134 C133 C147 138(4) . . ?
C136 C135 C139 104(3) . . ?
C136 C135 C89 123(3) . . ?
C139 C135 C89 103(3) . . ?
C136 C135 C47 120(3) . . ?
C139 C135 C47 111(3) . . ?
C89 C135 C47 94.9(19) . . ?
C137 C136 C135 111(2) . . ?
C136 C137 C141 109.1(11) . . ?
C136 C137 C138 108.9(13) . . ?
C141 C137 C138 108.5(13) . . ?
C137 C138 C148 107.9(13) . . ?
C135 C139 C140 101(3) . . ?
C142 C140 C139 144(3) . . ?
C142 C140 C143 106.2(10) . . ?
C139 C140 C143 106.2(12) . . ?
C140 C142 C146 107.6(11) . . ?
CS12 NS1 CS11 121.9(15) . . ?
CS12 NS1 CS13 119.0(14) . . ?
CS11 NS1 CS13 118.7(14) . . ?
O18 CS11 NS1 153(5) . . ?
C129 C128 C34 120(3) . . ?
C128 C129 C131 144(3) . . ?
C128 C129 C130 95(3) . . ?
C131 C129 C130 121.4(15) . . ?
O21 CS21 NS2 145(6) . . ?
CS23 NS2 CS22 118.8(19) . . ?
CS23 NS2 CS21 116.8(17) . . ?
CS22 NS2 CS21 116.8(17) . . ?

_refine_diff_density_max         1.277
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1519669'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H68 Cu4 N O20'
_chemical_formula_weight         1629.52

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   18.4059(7)
_cell_length_b                   18.7645(9)
_cell_length_c                   34.5211(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11922.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.04

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_F_000             3348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.750
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59906
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.235
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             26213
_reflns_number_gt                17308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1513P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         26213
_refine_ls_number_parameters     713
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2458
_refine_ls_wR_factor_gt          0.2268
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.007
_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 0.88221(6) 0.27105(6) -0.03137(3) 0.0135(3) Uani 1 1 d . . . . .
Cu2 Cu 0.61843(6) 0.22853(6) 0.53168(3) 0.0142(3) Uani 1 1 d . . . . .
Cu3 Cu 0.54518(6) 0.28958(6) 0.47455(3) 0.0139(3) Uani 1 1 d . . . . .
Cu4 Cu 0.95555(6) 0.21061(6) 0.02575(3) 0.0145(3) Uani 1 1 d . . . . .
O1 O 0.8571(4) 0.1885(4) 0.0479(2) 0.0251(16) Uani 1 1 d . . . . .
O2 O 0.9420(4) 0.1230(4) -0.0065(2) 0.030(2) Uani 1 1 d . . . . .
O3 O 0.6258(4) 0.3267(4) 0.55464(19) 0.0211(17) Uani 1 1 d D . . . .
O4 O 0.1357(3) 0.1896(4) 0.55020(19) 0.0212(12) Uani 1 1 d D . . . .
O5 O 0.5478(4) 0.6949(4) 0.5493(2) 0.0273(18) Uani 1 1 d . . . . .
O6 O 0.2045(4) 0.2457(4) 0.50195(18) 0.0212(12) Uani 1 1 d D . . . .
O9 O 0.5531(4) 0.3723(3) 0.50717(18) 0.0166(15) Uani 1 1 d . . . . .
O10 O 0.5516(4) 0.1968(3) 0.44766(19) 0.0192(16) Uani 1 1 d . . . . .
O11 O 0.6819(4) 0.1805(4) 0.57635(19) 0.0336(15) Uani 1 1 d . . . . .
O12 O 0.9777(3) 0.2861(4) -0.05517(19) 0.0216(15) Uani 1 1 d . . . . .
O13 O 0.4631(4) 0.2570(4) 0.50574(18) 0.0227(12) Uani 1 1 d . . . . .
O14 O 0.5987(4) 0.6407(3) 0.49905(17) 0.0172(16) Uani 1 1 d . . . . .
O15 O 0.8053(4) 0.2508(4) 0.00361(19) 0.0236(16) Uani 1 1 d . . . . .
O16 O 0.8797(4) 0.1762(4) -0.0531(2) 0.0238(18) Uani 1 1 d . . . . .
O17 O 0.6031(5) 0.1429(4) 0.5009(2) 0.033(2) Uani 1 1 d D . . . .
O18 O 1.0266(4) 0.1626(5) 0.0705(2) 0.044(2) Uani 1 1 d . . . . .
O19 O 0.8225(4) 0.3199(4) -0.0778(2) 0.0300(17) Uani 1 1 d . . . . .
O20 O 0.5245(4) 0.2186(4) 0.55738(18) 0.0227(12) Uani 1 1 d . . . . .
O21 O 1.0397(4) 0.2412(4) -0.00455(19) 0.0240(16) Uani 1 1 d D . . . .
O22 O 0.4889(4) 0.3508(5) 0.43249(19) 0.0336(15) Uani 1 1 d . . . . .
C1 C 0.4677(5) 0.2259(5) 0.5377(3) 0.0200(15) Uani 1 1 d . . . . .
C2 C 0.7130(5) 0.0655(6) 0.1579(3) 0.0219(18) Uani 1 1 d . . . . .
H2 H 0.7409 0.0465 0.1379 0.026 Uiso 1 1 calc R U . . .
C3 C 0.6198(5) 0.1128(6) 0.2154(3) 0.0200(16) Uani 1 1 d . . . . .
C4 C 0.7357(5) 0.2000(6) 0.0542(3) 0.0187(19) Uani 1 1 d . . . . .
C5 C 0.5883(6) 0.5745(6) 0.5557(3) 0.021(3) Uani 1 1 d . . . . .
C6 C 0.4250(5) 0.1310(5) 0.7497(3) 0.016(2) Uani 1 1 d D . . . .
C7 C 0.3955(5) 0.1782(6) 0.5952(3) 0.0209(11) Uani 1 1 d . . . . .
H7 H 0.4387 0.1739 0.6090 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3956(5) 0.2124(6) 0.5559(3) 0.0200(15) Uani 1 1 d . . . . .
C9 C 0.6712(5) 0.2215(5) 0.0376(3) 0.0193(15) Uani 1 1 d . . . . .
H9 H 0.6707 0.2439 0.0136 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6714(6) 0.1593(5) 0.1118(3) 0.024(2) Uani 1 1 d . . . . .
C11 C 0.5894(5) -0.0510(6) 0.4420(3) 0.0198(15) Uani 1 1 d . . . . .
C12 C 0.6690(6) 0.0579(6) 0.2242(3) 0.0222(18) Uani 1 1 d . . . . .
C13 C 0.6069(6) 0.0185(6) 0.3839(3) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.6700(5) 0.1278(5) 0.1500(3) 0.017(2) Uani 1 1 d . . . . .
C15 C 0.5874(6) 0.3749(5) 0.5385(3) 0.0205(17) Uani 1 1 d D . . . .
C16 C 0.5794(5) 0.0695(6) 0.3161(3) 0.021(2) Uani 1 1 d . . . . .
H16 H 0.5414 0.0970 0.3257 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7151(5) 0.0307(7) 0.1954(3) 0.0219(18) Uani 1 1 d . . . . .
H17 H 0.7456 -0.0078 0.2001 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5899(5) 0.5091(5) 0.5369(3) 0.017(2) Uani 1 1 d . . . . .
H18 H 0.5855 0.5075 0.5101 0.020 Uiso 1 1 calc R U . . .
C19 C 0.3972(5) 0.0786(5) 0.7789(3) 0.0179(16) Uani 1 1 d . . . . .
C20 C 0.3389(5) 0.0337(5) 0.7632(3) 0.0144(19) Uani 1 1 d . . . . .
C21 C 0.6134(7) 0.0179(7) 0.3388(3) 0.036(3) Uani 1 1 d . . . . .
C22 C 0.8062(5) 0.2149(5) 0.0351(3) 0.0142(13) Uani 1 1 d . . . . .
C23 C 0.2677(5) 0.2015(6) 0.5556(3) 0.0209(11) Uani 1 1 d . . . . .
C24 C 0.5759(5) 0.0089(5) 0.4624(3) 0.014(2) Uani 1 1 d . . . . .
H24 H 0.5654 0.0060 0.4887 0.017 Uiso 1 1 calc R U . . .
C25 C 0.3364(5) 0.0544(5) 0.7205(3) 0.017(2) Uani 1 1 d . . . . .
C26 C 0.3342(5) 0.1541(6) 0.6103(3) 0.0170(16) Uani 1 1 d . . . . .
C27 C 0.6040(6) 0.0777(6) 0.2798(3) 0.026(2) Uani 1 1 d . . . . .
C28 C 0.6915(6) -0.0176(6) 0.2842(3) 0.030(2) Uani 1 1 d . . . . .
H28 H 0.7265 -0.0468 0.2731 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5980(6) 0.4451(5) 0.5578(3) 0.0205(17) Uani 1 1 d . . . . .
C30 C 0.3790(5) 0.1443(5) 0.6793(3) 0.022(2) Uani 1 1 d . . . . .
H30 H 0.4082 0.1838 0.6744 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6214(5) 0.1480(6) 0.1780(3) 0.0200(16) Uani 1 1 d . . . . .
H31 H 0.5889 0.1848 0.1729 0.024 Uiso 1 1 calc R U . . .
C32 C 0.6028(6) 0.5114(6) 0.6182(3) 0.022(2) Uani 1 1 d . . . . .
C33 C 0.6042(5) -0.0482(6) 0.4015(3) 0.0198(15) Uani 1 1 d . . . . .
H33 H 0.6118 -0.0897 0.3872 0.024 Uiso 1 1 calc R U . . .
C34 C 0.5962(5) 0.0788(6) 0.4038(3) 0.022(2) Uani 1 1 d . . . . .
H34 H 0.6008 0.1226 0.3914 0.026 Uiso 1 1 calc R U . . .
C35 C 0.3336(5) 0.2242(5) 0.5383(3) 0.020(2) Uani 1 1 d . . . . .
H35 H 0.3329 0.2475 0.5145 0.024 Uiso 1 1 calc R U . . .
C36 C 0.2657(5) 0.1692(6) 0.5907(3) 0.0209(11) Uani 1 1 d . . . . .
H36 H 0.2216 0.1570 0.6020 0.025 Uiso 1 1 calc R U . . .
C37 C 0.1956(5) 0.2118(5) 0.5327(3) 0.0209(11) Uani 1 1 d D . . . .
C38 C 0.2872(6) 0.0307(6) 0.6918(3) 0.024(2) Uani 1 1 d . . . . .
H38 H 0.2558 -0.0068 0.6972 0.028 Uiso 1 1 calc R U . . .
C39 C 0.3335(5) 0.1159(6) 0.6493(3) 0.0170(16) Uani 1 1 d . . . . .
C40 C 0.5796(5) 0.2102(6) 0.2633(3) 0.030(3) Uani 1 1 d D . . . .
H40A H 0.5579 0.2409 0.2439 0.037 Uiso 1 1 calc R U . . .
H40B H 0.5513 0.2157 0.2869 0.037 Uiso 1 1 calc R U . . .
C41 C 0.4155(6) 0.2099(5) 0.7615(3) 0.037(3) Uani 1 1 d D . . . .
H41A H 0.4466 0.2182 0.7837 0.045 Uiso 1 1 calc R U . . .
H41B H 0.4346 0.2386 0.7404 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5750(5) 0.6411(5) 0.5335(3) 0.014(2) Uani 1 1 d . . . . .
C43 C 0.6026(5) 0.2081(6) 0.0589(3) 0.0192(14) Uani 1 1 d . . . . .
C44 C 0.6046(5) 0.1787(5) 0.0925(3) 0.0192(14) Uani 1 1 d . . . . .
H44 H 0.5609 0.1694 0.1050 0.023 Uiso 1 1 calc R U . . .
C45 C 0.6737(6) -0.0205(6) 0.3243(3) 0.030(2) Uani 1 1 d . . . . .
H45 H 0.7018 -0.0479 0.3411 0.036 Uiso 1 1 calc R U . . .
C46 C 0.5884(6) 0.5777(6) 0.5957(3) 0.0232(17) Uani 1 1 d . . . . .
H46 H 0.5797 0.6205 0.6084 0.028 Uiso 1 1 calc R U . . .
C47 C 0.6498(5) 0.0356(6) 0.2616(3) 0.0222(18) Uani 1 1 d . . . . .
C48 C 0.2853(6) 0.0618(6) 0.6569(3) 0.028(2) Uani 1 1 d . . . . .
H48 H 0.2521 0.0471 0.6382 0.034 Uiso 1 1 calc R U . . .
C49 C 0.3271(6) -0.0278(6) 0.8226(3) 0.027(2) Uani 1 1 d . . . . .
H49 H 0.3074 -0.0659 0.8363 0.033 Uiso 1 1 calc R U . . .
C50 C 0.6099(5) 0.4492(5) 0.5971(3) 0.0232(17) Uani 1 1 d . . . . .
H50 H 0.6235 0.4079 0.6102 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4103(5) 0.0717(6) 0.8190(3) 0.0191(16) Uani 1 1 d D . . . .
H51 H 0.4429 0.1030 0.8306 0.023 Uiso 1 1 calc R U . . .
C52 C 0.5709(5) 0.1322(6) 0.2494(3) 0.027(3) Uani 1 1 d D . . . .
C53 C 0.3772(5) 0.0211(6) 0.8416(3) 0.0191(16) Uani 1 1 d . . . . .
C54 C 0.5780(6) 0.1437(6) 0.4661(3) 0.023(3) Uani 1 1 d D . . . .
C55 C 0.4901(5) 0.1230(6) 0.2414(3) 0.032(3) Uani 1 1 d D . . . .
H55A H 0.4625 0.1384 0.2638 0.038 Uiso 1 1 calc R U . . .
H55B H 0.4763 0.1528 0.2196 0.038 Uiso 1 1 calc R U . . .
C56 C 0.5058(5) 0.1161(6) 0.7422(3) 0.040(4) Uani 1 1 d D . . . .
H56A H 0.5310 0.1270 0.7662 0.048 Uiso 1 1 calc R U . . .
H56B H 0.5216 0.1512 0.7234 0.048 Uiso 1 1 calc R U . . .
C57 C 0.3796(5) 0.1150(5) 0.7133(3) 0.0179(16) Uani 1 1 d . . . . .
C58 C 1.0356(5) 0.2673(5) -0.0388(2) 0.0142(13) Uani 1 1 d D . . . .
C59 C 0.5775(5) 0.0760(6) 0.4441(3) 0.018(2) Uani 1 1 d . . . . .
C60 C 0.3093(6) -0.0175(7) 0.7848(3) 0.031(3) Uani 1 1 d . . . . .
H60 H 0.2750 -0.0474 0.7736 0.037 Uiso 1 1 calc R U . . .
C61 C 0.4716(7) 0.0459(6) 0.2323(3) 0.055 Uiso 1 1 d D U . . .
H61 H 0.5141 0.0191 0.2414 0.083 Uiso 1 1 calc R U . . .
C62 C 0.5357(5) 0.0442(6) 0.7283(3) 0.037(2) Uiso 1 1 d D . . . .
H62 H 0.5040 0.0030 0.7329 0.056 Uiso 1 1 calc R U . . .
C63 C 0.9072(5) 0.1225(5) -0.0374(3) 0.018(2) Uiso 1 1 d . . . . .
C66 C 0.6134(5) 0.0376(7) 0.7448(3) 0.055 Uiso 1 1 d D U . . .
H66A H 0.6368 0.0839 0.7453 0.066 Uiso 1 1 calc R U . . .
H66B H 0.6423 0.0059 0.7288 0.066 Uiso 1 1 calc R U . . .
C67 C 0.4778(7) 0.3372(7) 0.3987(4) 0.055 Uiso 1 1 d . U . . .
C69 C 0.5624(6) 0.0529(7) 0.6868(3) 0.055 Uiso 1 1 d D U . . .
H69A H 0.5814 0.0083 0.6777 0.066 Uiso 1 1 calc R U . . .
H69B H 0.5228 0.0676 0.6706 0.066 Uiso 1 1 calc R U . . .
H69C H 0.6000 0.0884 0.6861 0.066 Uiso 1 1 calc R U . . .
C72 C 0.4089(6) 0.0127(7) 0.2536(3) 0.055 Uiso 1 1 d D U . . .
H72A H 0.4125 0.0236 0.2807 0.066 Uiso 1 1 calc R U . . .
H72B H 0.3641 0.0314 0.2436 0.066 Uiso 1 1 calc R U . . .
H72C H 0.4099 -0.0380 0.2501 0.066 Uiso 1 1 calc R U . . .
C73 C 0.4690(7) 0.0307(7) 0.1895(3) 0.055 Uiso 1 1 d D U . . .
H73A H 0.5160 0.0090 0.1847 0.066 Uiso 1 1 calc R U . . .
H73B H 0.4345 -0.0083 0.1879 0.066 Uiso 1 1 calc R U . . .
C74 C 0.3016(7) 0.2022(6) 0.8042(3) 0.055 Uiso 1 1 d D U . . .
H74A H 0.2543 0.2250 0.8039 0.066 Uiso 1 1 calc R U . . .
H74B H 0.3256 0.2206 0.8271 0.066 Uiso 1 1 calc R U . . .
C75 C 0.3082(8) 0.2404(8) 0.7310(4) 0.075 Uiso 1 1 d D U . . .
C76 C 0.6561(6) 0.2381(6) 0.2715(3) 0.055 Uiso 1 1 d D U . . .
H76 H 0.6887 0.2177 0.2520 0.083 Uiso 1 1 calc R U . . .
C77 C 0.6885(6) 0.2222(7) 0.3113(3) 0.055 Uiso 1 1 d D U . . .
H77A H 0.6958 0.1713 0.3142 0.066 Uiso 1 1 calc R U . . .
H77B H 0.7353 0.2455 0.3138 0.066 Uiso 1 1 calc R U . . .
C78 C 0.6576(6) 0.3202(5) 0.2668(3) 0.048(3) Uiso 1 1 d D . . . .
H78A H 0.6377 0.3328 0.2420 0.058 Uiso 1 1 calc R U . . .
H78B H 0.6293 0.3418 0.2869 0.058 Uiso 1 1 calc R U . . .
H78C H 0.7069 0.3368 0.2684 0.058 Uiso 1 1 calc R U . . .
C79 C 0.6384(6) 0.2485(7) 0.3419(3) 0.055 Uiso 1 1 d D U . . .
H79A H 0.6587 0.2385 0.3669 0.066 Uiso 1 1 calc R U . . .
H79B H 0.6317 0.2989 0.3391 0.066 Uiso 1 1 calc R U . . .
H79C H 0.5923 0.2249 0.3395 0.066 Uiso 1 1 calc R U . . .
C81 C 0.6067(6) 0.0073(6) 0.7865(3) 0.055 Uiso 1 1 d D U . . .
H81A H 0.6542 0.0025 0.7977 0.066 Uiso 1 1 calc R U . . .
H81B H 0.5781 0.0392 0.8021 0.066 Uiso 1 1 calc R U . . .
H81C H 0.5835 -0.0386 0.7856 0.066 Uiso 1 1 calc R U . . .
C80 C 0.4552(7) 0.0704(6) 0.1528(3) 0.055 Uiso 1 1 d D U . . .
H80A H 0.4592 0.0384 0.1312 0.066 Uiso 1 1 calc R U . . .
H80B H 0.4072 0.0904 0.1535 0.066 Uiso 1 1 calc R U . . .
H80C H 0.4902 0.1080 0.1502 0.066 Uiso 1 1 calc R U . . .
C82 C 0.2834(5) 0.1246(6) 0.8157(4) 0.055 Uiso 1 1 d D U . . .
H82A H 0.2562 0.1245 0.8394 0.066 Uiso 1 1 calc R U . . .
H82B H 0.2552 0.1028 0.7955 0.066 Uiso 1 1 calc R U . . .
H82C H 0.3277 0.0983 0.8192 0.066 Uiso 1 1 calc R U . . .
C90 C 0.3417(6) 0.2392(7) 0.7713(3) 0.055 Uiso 1 1 d D U . . .
H90 H 0.3487 0.2889 0.7792 0.083 Uiso 1 1 calc R U . . .
C91 C 0.7338(5) 0.1654(5) 0.0920(3) 0.0193(15) Uani 1 1 d . . . . .
H91 H 0.7765 0.1474 0.1026 0.023 Uiso 1 1 calc R U . . .
NS1 N 0.4348(5) 0.3531(5) 0.3671(3) 0.055 Uiso 1 1 d D U . . .
CS1 C 0.3538(7) 0.3524(7) 0.3802(4) 0.055 Uiso 1 1 d . U . . .
CS2 C 0.4223(7) 0.3001(6) 0.3322(3) 0.055 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O15 1.899(7) . ?
Cu1 O16 1.932(7) . ?
Cu1 O12 1.961(6) . ?
Cu1 O14 1.992(6) 2_664 ?
Cu1 O19 2.149(7) . ?
Cu1 Cu4 2.6451(16) . ?
Cu2 O17 1.947(7) . ?
Cu2 O20 1.952(7) . ?
Cu2 O3 2.009(7) . ?
Cu2 O6 2.022(7) 3_556 ?
Cu2 O11 2.135(7) . ?
Cu2 Cu3 2.6493(16) . ?
Cu3 O4 1.913(6) 3_556 ?
Cu3 O9 1.924(6) . ?
Cu3 O13 1.954(7) . ?
Cu3 O10 1.976(6) . ?
Cu3 O22 2.122(7) . ?
Cu4 O5 1.952(7) 2_664 ?
Cu4 O21 1.955(7) . ?
Cu4 O2 2.002(7) . ?
Cu4 O1 2.009(7) . ?
Cu4 O18 2.214(7) . ?
O1 C22 1.148(10) . ?
O2 C63 1.243(12) . ?
O3 C15 1.276(9) . ?
O4 C37 1.324(8) . ?
O4 Cu3 1.913(6) 3_456 ?
O5 C42 1.252(11) . ?
O5 Cu4 1.952(7) 2_665 ?
O6 C37 1.248(9) . ?
O6 Cu2 2.022(7) 3_456 ?
O9 C15 1.253(11) . ?
O10 C54 1.279(11) . ?
O12 C58 1.257(11) . ?
O13 C1 1.251(11) . ?
O14 C42 1.267(10) . ?
O14 Cu1 1.992(6) 2_665 ?
O15 C22 1.277(10) . ?
O16 C63 1.253(11) . ?
O17 C54 1.287(9) . ?
O20 C1 1.255(11) . ?
O21 C58 1.282(8) . ?
O22 C67 1.211(13) . ?
C1 C8 1.490(13) . ?
C2 C14 1.438(14) . ?
C2 C17 1.449(13) . ?
C3 C12 1.403(14) . ?
C3 C31 1.452(12) . ?
C3 C52 1.523(13) . ?
C4 C9 1.380(13) . ?
C4 C91 1.457(13) . ?
C4 C22 1.483(13) . ?
C5 C46 1.381(13) . ?
C5 C18 1.390(13) . ?
C5 C42 1.486(12) . ?
C6 C19 1.497(12) . ?
C6 C57 1.539(13) . ?
C6 C56 1.535(10) . ?
C6 C41 1.545(9) . ?
C7 C26 1.323(13) . ?
C7 C8 1.500(13) . ?
C8 C35 1.312(13) . ?
C9 C43 1.482(13) . ?
C10 C91 1.340(13) . ?
C10 C44 1.445(13) . ?
C10 C14 1.448(13) . ?
C11 C24 1.350(13) . ?
C11 C33 1.427(13) . ?
C11 C63 1.519(14) 2_655 ?
C12 C17 1.404(14) . ?
C12 C47 1.403(14) . ?
C13 C34 1.336(14) . ?
C13 C33 1.393(14) . ?
C13 C21 1.562(14) . ?
C14 C31 1.370(13) . ?
C15 C29 1.489(13) . ?
C16 C27 1.343(13) . ?
C16 C21 1.393(14) . ?
C18 C29 1.409(13) . ?
C19 C51 1.411(13) . ?
C19 C20 1.467(12) . ?
C20 C60 1.334(14) . ?
C20 C25 1.523(12) . ?
C21 C45 1.416(15) . ?
C23 C36 1.355(13) . ?
C23 C35 1.418(13) . ?
C23 C37 1.556(13) . ?
C24 C59 1.409(12) . ?
C25 C57 1.409(13) . ?
C25 C38 1.416(13) . ?
C26 C36 1.459(13) . ?
C26 C39 1.524(13) . ?
C27 C47 1.316(14) . ?
C27 C52 1.586(15) . ?
C28 C45 1.424(13) . ?
C28 C47 1.482(14) . ?
C29 C50 1.377(13) . ?
C30 C57 1.297(13) . ?
C30 C39 1.436(13) . ?
C32 C50 1.381(14) . ?
C32 C53 1.446(13) 4_656 ?
C32 C46 1.490(14) . ?
C34 C59 1.434(13) . ?
C38 C48 1.338(13) . ?
C39 C48 1.372(15) . ?
C40 C76 1.529(10) . ?
C40 C52 1.549(10) . ?
C41 C90 1.504(10) . ?
C43 C44 1.285(12) . ?
C43 C58 1.489(13) 3_455 ?
C49 C60 1.361(15) . ?
C49 C53 1.457(14) . ?
C51 C53 1.373(14) . ?
C52 C55 1.524(10) . ?
C53 C32 1.447(13) 4_646 ?
C54 C59 1.481(14) . ?
C55 C61 1.519(10) . ?
C56 C62 1.535(10) . ?
C58 C43 1.489(13) 3 ?
C61 C73 1.507(10) . ?
C61 C72 1.504(10) . ?
C62 C69 1.522(10) . ?
C62 C66 1.544(10) . ?
C63 C11 1.519(14) 2_654 ?
C66 C81 1.556(10) . ?
C67 NS1 1.380(15) . ?
C73 C80 1.491(10) . ?
C74 C90 1.521(10) . ?
C74 C82 1.545(10) . ?
C75 C90 1.522(11) . ?
C76 C77 1.527(10) . ?
C76 C78 1.550(11) . ?
C77 C79 1.487(10) . ?
NS1 CS1 1.557(15) . ?
NS1 CS2 1.577(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Cu1 O16 92.6(3) . . ?
O15 Cu1 O12 164.5(3) . . ?
O16 Cu1 O12 89.5(3) . . ?
O15 Cu1 O14 87.9(3) . 2_664 ?
O16 Cu1 O14 167.1(3) . 2_664 ?
O12 Cu1 O14 86.7(3) . 2_664 ?
O15 Cu1 O19 100.3(3) . . ?
O16 Cu1 O19 95.2(3) . . ?
O12 Cu1 O19 94.8(3) . . ?
O14 Cu1 O19 97.4(3) 2_664 . ?
O15 Cu1 Cu4 79.7(2) . . ?
O16 Cu1 Cu4 84.7(2) . . ?
O12 Cu1 Cu4 85.2(2) . . ?
O14 Cu1 Cu4 82.72(19) 2_664 . ?
O19 Cu1 Cu4 179.9(2) . . ?
O17 Cu2 O20 92.3(3) . . ?
O17 Cu2 O3 168.9(3) . . ?
O20 Cu2 O3 88.2(3) . . ?
O17 Cu2 O6 89.9(3) . 3_556 ?
O20 Cu2 O6 167.8(3) . 3_556 ?
O3 Cu2 O6 87.4(3) . 3_556 ?
O17 Cu2 O11 97.2(3) . . ?
O20 Cu2 O11 96.7(3) . . ?
O3 Cu2 O11 93.7(3) . . ?
O6 Cu2 O11 95.0(3) 3_556 . ?
O17 Cu2 Cu3 82.9(2) . . ?
O20 Cu2 Cu3 85.9(2) . . ?
O3 Cu2 Cu3 86.08(19) . . ?
O6 Cu2 Cu3 82.4(2) 3_556 . ?
O11 Cu2 Cu3 177.4(2) . . ?
O4 Cu3 O9 91.7(3) 3_556 . ?
O4 Cu3 O13 169.7(3) 3_556 . ?
O9 Cu3 O13 89.4(3) . . ?
O4 Cu3 O10 85.3(3) 3_556 . ?
O9 Cu3 O10 168.9(3) . . ?
O13 Cu3 O10 91.7(3) . . ?
O4 Cu3 O22 90.5(3) 3_556 . ?
O9 Cu3 O22 90.0(3) . . ?
O13 Cu3 O22 99.7(3) . . ?
O10 Cu3 O22 100.7(3) . . ?
O4 Cu3 Cu2 88.7(2) 3_556 . ?
O9 Cu3 Cu2 82.80(19) . . ?
O13 Cu3 Cu2 81.3(2) . . ?
O10 Cu3 Cu2 86.46(19) . . ?
O22 Cu3 Cu2 172.8(2) . . ?
O5 Cu4 O21 88.9(3) 2_664 . ?
O5 Cu4 O2 167.0(3) 2_664 . ?
O21 Cu4 O2 92.4(3) . . ?
O5 Cu4 O1 90.0(3) 2_664 . ?
O21 Cu4 O1 168.0(3) . . ?
O2 Cu4 O1 85.9(3) . . ?
O5 Cu4 O18 95.6(3) 2_664 . ?
O21 Cu4 O18 91.4(3) . . ?
O2 Cu4 O18 97.3(3) . . ?
O1 Cu4 O18 100.6(3) . . ?
O5 Cu4 Cu1 84.6(2) 2_664 . ?
O21 Cu4 Cu1 83.1(2) . . ?
O2 Cu4 Cu1 82.7(2) . . ?
O1 Cu4 Cu1 84.9(2) . . ?
O18 Cu4 Cu1 174.5(2) . . ?
C22 O1 Cu4 120.1(7) . . ?
C63 O2 Cu4 123.2(7) . . ?
C15 O3 Cu2 116.1(6) . . ?
C37 O4 Cu3 117.2(6) . 3_456 ?
C42 O5 Cu4 124.3(6) . 2_665 ?
C37 O6 Cu2 120.5(6) . 3_456 ?
C15 O9 Cu3 125.1(6) . . ?
C54 O10 Cu3 118.4(6) . . ?
C58 O12 Cu1 122.0(6) . . ?
C1 O13 Cu3 125.4(7) . . ?
C42 O14 Cu1 123.5(6) . 2_665 ?
C22 O15 Cu1 129.5(6) . . ?
C63 O16 Cu1 124.3(7) . . ?
C54 O17 Cu2 123.5(8) . . ?
C1 O20 Cu2 118.8(6) . . ?
C58 O21 Cu4 123.9(6) . . ?
C67 O22 Cu3 128.8(8) . . ?
O13 C1 O20 125.8(10) . . ?
O13 C1 C8 113.1(9) . . ?
O20 C1 C8 119.7(9) . . ?
C14 C2 C17 123.3(9) . . ?
C12 C3 C31 120.8(10) . . ?
C12 C3 C52 113.0(9) . . ?
C31 C3 C52 126.0(10) . . ?
C9 C4 C91 118.8(9) . . ?
C9 C4 C22 120.8(9) . . ?
C91 C4 C22 120.3(8) . . ?
C46 C5 C18 120.3(10) . . ?
C46 C5 C42 118.7(10) . . ?
C18 C5 C42 120.3(9) . . ?
C19 C6 C57 103.6(8) . . ?
C19 C6 C56 109.0(8) . . ?
C57 C6 C56 110.6(8) . . ?
C19 C6 C41 114.5(8) . . ?
C57 C6 C41 109.8(8) . . ?
C56 C6 C41 109.2(8) . . ?
C26 C7 C8 120.2(9) . . ?
C35 C8 C1 123.3(9) . . ?
C35 C8 C7 119.4(9) . . ?
C1 C8 C7 117.1(9) . . ?
C4 C9 C43 118.5(9) . . ?
C91 C10 C44 118.2(9) . . ?
C91 C10 C14 121.0(9) . . ?
C44 C10 C14 120.5(9) . . ?
C24 C11 C33 121.1(10) . . ?
C24 C11 C63 119.9(9) . 2_655 ?
C33 C11 C63 118.9(9) . 2_655 ?
C17 C12 C3 120.3(10) . . ?
C17 C12 C47 134.1(11) . . ?
C3 C12 C47 104.8(9) . . ?
C34 C13 C33 122.2(10) . . ?
C34 C13 C21 121.9(10) . . ?
C33 C13 C21 115.4(10) . . ?
C31 C14 C10 122.8(9) . . ?
C31 C14 C2 116.9(9) . . ?
C10 C14 C2 119.6(9) . . ?
O9 C15 O3 128.9(9) . . ?
O9 C15 C29 119.1(8) . . ?
O3 C15 C29 111.0(9) . . ?
C27 C16 C21 117.0(11) . . ?
C12 C17 C2 116.9(10) . . ?
C5 C18 C29 121.1(10) . . ?
C51 C19 C20 115.9(9) . . ?
C51 C19 C6 131.4(9) . . ?
C20 C19 C6 112.2(8) . . ?
C60 C20 C19 120.3(9) . . ?
C60 C20 C25 135.4(9) . . ?
C19 C20 C25 103.5(8) . . ?
C16 C21 C45 120.5(10) . . ?
C16 C21 C13 121.4(10) . . ?
C45 C21 C13 114.6(10) . . ?
O1 C22 O15 124.4(9) . . ?
O1 C22 C4 117.4(9) . . ?
O15 C22 C4 117.9(8) . . ?
C36 C23 C35 122.2(9) . . ?
C36 C23 C37 119.1(9) . . ?
C35 C23 C37 118.6(8) . . ?
C11 C24 C59 120.4(9) . . ?
C57 C25 C38 119.4(9) . . ?
C57 C25 C20 111.0(8) . . ?
C38 C25 C20 128.1(9) . . ?
C7 C26 C36 119.1(9) . . ?
C7 C26 C39 121.1(9) . . ?
C36 C26 C39 119.6(9) . . ?
C47 C27 C16 126.4(11) . . ?
C47 C27 C52 108.5(9) . . ?
C16 C27 C52 124.3(10) . . ?
C45 C28 C47 114.9(10) . . ?
C50 C29 C18 118.3(9) . . ?
C50 C29 C15 120.8(9) . . ?
C18 C29 C15 120.7(9) . . ?
C57 C30 C39 120.0(9) . . ?
C14 C31 C3 120.9(10) . . ?
C50 C32 C53 126.0(10) . 4_656 ?
C50 C32 C46 116.6(9) . . ?
C53 C32 C46 116.1(10) 4_656 . ?
C13 C33 C11 117.8(10) . . ?
C13 C34 C59 120.1(10) . . ?
C8 C35 C23 119.9(9) . . ?
C23 C36 C26 118.7(9) . . ?
O6 C37 O4 131.1(9) . . ?
O6 C37 C23 112.6(8) . . ?
O4 C37 C23 116.0(8) . . ?
C48 C38 C25 120.7(10) . . ?
C48 C39 C30 121.0(10) . . ?
C48 C39 C26 121.5(9) . . ?
C30 C39 C26 117.1(9) . . ?
C76 C40 C52 118.4(9) . . ?
C90 C41 C6 120.7(9) . . ?
O5 C42 O14 123.4(9) . . ?
O5 C42 C5 121.2(9) . . ?
O14 C42 C5 115.1(8) . . ?
C44 C43 C9 119.8(9) . . ?
C44 C43 C58 125.3(9) . 3_455 ?
C9 C43 C58 114.9(8) . 3_455 ?
C43 C44 C10 123.3(10) . . ?
C21 C45 C28 120.3(11) . . ?
C5 C46 C32 119.0(10) . . ?
C27 C47 C12 115.0(10) . . ?
C27 C47 C28 118.9(11) . . ?
C12 C47 C28 123.8(10) . . ?
C38 C48 C39 118.5(11) . . ?
C60 C49 C53 119.6(10) . . ?
C29 C50 C32 123.4(10) . . ?
C53 C51 C19 123.1(10) . . ?
C55 C52 C3 114.2(9) . . ?
C55 C52 C40 105.3(8) . . ?
C3 C52 C40 113.8(9) . . ?
C55 C52 C27 115.0(9) . . ?
C3 C52 C27 97.4(8) . . ?
C40 C52 C27 111.3(9) . . ?
C51 C53 C32 121.4(10) . 4_646 ?
C51 C53 C49 117.4(9) . . ?
C32 C53 C49 120.8(10) 4_646 . ?
O10 C54 O17 127.6(11) . . ?
O10 C54 C59 114.3(8) . . ?
O17 C54 C59 118.1(10) . . ?
C61 C55 C52 111.3(9) . . ?
C6 C56 C62 124.1(9) . . ?
C30 C57 C25 119.9(9) . . ?
C30 C57 C6 131.4(9) . . ?
C25 C57 C6 108.6(8) . . ?
O12 C58 O21 124.9(9) . . ?
O12 C58 C43 113.9(8) . 3 ?
O21 C58 C43 120.0(8) . 3 ?
C24 C59 C34 118.3(10) . . ?
C24 C59 C54 122.4(8) . . ?
C34 C59 C54 117.7(9) . . ?
C20 C60 C49 122.8(11) . . ?
C73 C61 C72 112.1(8) . . ?
C73 C61 C55 112.9(10) . . ?
C72 C61 C55 117.8(10) . . ?
C69 C62 C56 108.4(9) . . ?
C69 C62 C66 93.2(8) . . ?
C56 C62 C66 106.7(9) . . ?
O2 C63 O16 125.0(10) . . ?
O2 C63 C11 112.7(9) . 2_654 ?
O16 C63 C11 121.6(9) . 2_654 ?
C62 C66 C81 107.2(8) . . ?
O22 C67 NS1 144.3(12) . . ?
C80 C73 C61 138.1(11) . . ?
C90 C74 C82 136.6(11) . . ?
C77 C76 C40 117.3(10) . . ?
C77 C76 C78 106.4(10) . . ?
C40 C76 C78 109.7(9) . . ?
C79 C77 C76 109.4(10) . . ?
C41 C90 C75 99.5(10) . . ?
C41 C90 C74 116.1(10) . . ?
C75 C90 C74 119.5(11) . . ?
C10 C91 C4 121.0(9) . . ?
C67 NS1 CS1 108.5(10) . . ?
C67 NS1 CS2 123.4(10) . . ?
CS1 NS1 CS2 94.4(8) . . ?

_refine_diff_density_max         1.003
_refine_diff_density_min         -2.420
_refine_diff_density_rms         0.166

