# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1028988'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C208 H241 Cu4 N24 O52'
_chemical_formula_weight         4163.39

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   22.7600(9)
_cell_length_b                   25.2630(11)
_cell_length_c                   24.1460(11)
_cell_angle_alpha                90
_cell_angle_beta                 116.121(8)
_cell_angle_gamma                90
_cell_volume                     12465.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.49

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      1.03
_exptl_crystal_density_method    'flotation, ZnCl2/H2O'
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_F_000             4378
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.408
_shelx_estimated_absorpt_T_min   0.9496
_shelx_estimated_absorpt_T_max   0.9794
_exptl_absorpt_correction_type   none
_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     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28035
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.612
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.579
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.579
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_point_group_measured_fraction_full 0.428
_reflns_number_total             19321
_reflns_number_gt                15115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.445
_reflns_Friedel_fraction_max     0.470
_reflns_Friedel_fraction_full    0.271

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          Squeeze
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1203P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4311 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.312(6)
_chemical_absolute_configuration known
_refine_ls_number_reflns         19321
_refine_ls_number_parameters     1514
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1829
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.054
_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
C11 C 0.3492(4) 0.0690(4) 0.8155(3) 0.040(2) Uani 1 1 d . . . . .
C16 C -0.6369(4) -0.4368(4) 0.2858(3) 0.042(2) Uani 1 1 d . . . . .
C19 C 1.1488(4) 0.4740(4) 1.1608(4) 0.047(2) Uani 1 1 d . . . . .
C20 C 0.1388(4) -0.0238(4) 0.6982(3) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.2597(4) 0.0213(4) 0.6656(4) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.2231(4) 0.0214(5) 0.8545(4) 0.057(3) Uani 1 1 d . . . . .
C26 C 0.2256(4) -0.0286(4) 0.9458(4) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.2402 -0.0595 0.9330 0.069 Uiso 1 1 calc R U . . .
C27 C 1.2304(5) 0.4710(4) 1.4662(4) 0.065(3) Uani 1 1 d . . . . .
H27 H 1.2367 0.4393 1.4893 0.078 Uiso 1 1 calc R U . . .
C28 C 1.2286(4) 0.5156(4) 1.3790(4) 0.055(2) Uani 1 1 d . . . . .
C29 C 0.2502(4) 0.0626(4) 0.5096(4) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.2300 0.0895 0.4797 0.070 Uiso 1 1 calc R U . . .
C30 C -0.5746(4) -0.4082(4) 0.3211(4) 0.051(2) Uani 1 1 d . . . . .
C31 C 1.2389(4) 0.4695(4) 1.4124(3) 0.055(2) Uani 1 1 d . . . . .
H31 H 1.2514 0.4378 1.3993 0.065 Uiso 1 1 calc R U . . .
C32 C 1.2741(4) 0.5237(4) 1.1288(4) 0.051(2) Uani 1 1 d . . . . .
C33 C 0.2428(4) 0.0607(4) 0.5649(3) 0.057(2) Uani 1 1 d . . . . .
H33 H 0.2174 0.0874 0.5720 0.069 Uiso 1 1 calc R U . . .
C34 C 1.2557(4) 0.5681(4) 1.0285(4) 0.058(2) Uani 1 1 d . . . . .
H34 H 1.2255 0.5921 1.0324 0.070 Uiso 1 1 calc R U . . .
C35 C 0.2138(4) 0.0173(4) 0.9111(4) 0.054(3) Uani 1 1 d . . . . .
C36 C 0.3004(6) 0.0292(5) 0.4435(4) 0.071(3) Uani 1 1 d . . . . .
C37 C 0.3049(5) -0.0181(4) 0.5968(3) 0.062(3) Uani 1 1 d . . . . .
H37 H 0.3216 -0.0470 0.6246 0.075 Uiso 1 1 calc R U . . .
C38 C 1.3134(4) 0.5376(4) 0.9721(4) 0.051(2) Uani 1 1 d . . . . .
C40 C 1.2861(4) 0.5297(4) 1.0735(3) 0.046(2) Uani 1 1 d . . . . .
C41 C 0.4136(4) 0.0982(5) 0.8508(4) 0.061(3) Uani 1 1 d . . . . .
C43 C 0.2701(4) 0.0230(4) 0.6074(4) 0.050(2) Uani 1 1 d . . . . .
C44 C 0.6386(4) 0.1667(4) 0.8795(5) 0.066(3) Uani 1 1 d . . . . .
H44 H 0.5993 0.1499 0.8516 0.080 Uiso 1 1 calc R U . . .
C45 C 0.0145(5) -0.0287(5) 0.6307(4) 0.074(3) Uani 1 1 d . . . . .
H45 H 0.0092 0.0044 0.6466 0.089 Uiso 1 1 calc R U . . .
C46 C 0.5272(4) 0.1563(4) 0.9133(4) 0.060(3) Uani 1 1 d . . . . .
C47 C 0.1919(5) 0.0635(5) 0.9296(4) 0.070(3) Uani 1 1 d . . . . .
H47 H 0.1813 0.0944 0.9047 0.084 Uiso 1 1 calc R U . . .
C48 C 0.4686(4) 0.1821(4) 0.8895(4) 0.062(3) Uani 1 1 d . . . . .
H48 H 0.4675 0.2192 0.8957 0.074 Uiso 1 1 calc R U . . .
C49 C 0.3143(5) -0.0146(5) 0.5418(4) 0.069(3) Uani 1 1 d . . . . .
H49 H 0.3402 -0.0403 0.5342 0.083 Uiso 1 1 calc R U . . .
C50 C -0.5151(4) -0.4352(4) 0.3430(4) 0.072(3) Uani 1 1 d . . . . .
H50 H -0.5146 -0.4718 0.3342 0.086 Uiso 1 1 calc R U . . .
C51 C 0.7474(4) 0.1933(4) 0.9050(5) 0.073(3) Uani 1 1 d . . . . .
C52' C 1.2053(6) 0.5208(4) 1.5443(4) 0.070(3) Uani 1 1 d . . . . .
C53' C 1.2051(4) 0.5617(5) 1.4526(4) 0.068(3) Uani 1 1 d . . . . .
H53' H 1.1949 0.5942 1.4661 0.082 Uiso 1 1 calc R U . . .
C54' C 1.3268(4) 0.4939(4) 1.0661(4) 0.056(3) Uani 1 1 d . . . . .
H54' H 1.3469 0.4668 1.0959 0.067 Uiso 1 1 calc R U . . .
C55' C 1.0269(4) 0.4722(4) 1.0968(4) 0.061(3) Uani 1 1 d . . . . .
H55' H 1.0248 0.5081 1.1076 0.073 Uiso 1 1 calc R U . . .
C56' C 1.2690(4) 0.5715(4) 0.9786(4) 0.058(2) Uani 1 1 d . . . . .
H56' H 1.2475 0.5976 0.9480 0.070 Uiso 1 1 calc R U . . .
C57' C 0.4714(4) 0.0741(4) 0.8727(4) 0.054(2) Uani 1 1 d . . . . .
H57' H 0.4728 0.0369 0.8672 0.064 Uiso 1 1 calc R U . . .
C58' C 1.2941(5) 0.5026(4) 0.8664(4) 0.063(3) Uani 1 1 d . . . . .
C59' C 0.2868(5) 0.0246(4) 0.5013(4) 0.067(3) Uani 1 1 d . . . . .
C60' C 0.7539(5) 0.2150(4) 0.9600(5) 0.065(3) Uani 1 1 d . . . . .
C61' C 0.2007(5) 0.0151(5) 1.0214(4) 0.069(3) Uani 1 1 d . . . . .
C62' C 0.6884(4) 0.1699(4) 0.8647(4) 0.061(3) Uani 1 1 d . . . . .
H62' H 0.6838 0.1563 0.8263 0.073 Uiso 1 1 calc R U . . .
C63' C 1.3233(5) 0.5426(4) 0.9161(4) 0.053(2) Uani 1 1 d . . . . .
C64' C -0.5735(5) -0.3536(4) 0.3320(4) 0.062(3) Uani 1 1 d . . . . .
H64' H -0.6137 -0.3347 0.3157 0.075 Uiso 1 1 calc R U . . .
C65' C -0.3459(5) -0.3376(4) 0.3533(4) 0.065(3) Uani 1 1 d . . . . .
H65' H -0.3856 -0.3523 0.3233 0.077 Uiso 1 1 calc R U . . .
C66' C 0.2333(5) -0.0071(5) 1.1297(5) 0.074(3) Uani 1 1 d . . . . .
C67' C -0.3416(4) -0.3211(4) 0.4114(4) 0.055(2) Uani 1 1 d . . . . .
C68' C -0.2307(4) -0.2947(4) 0.4374(4) 0.058(3) Uani 1 1 d . . . . .
C69' C 0.4100(4) 0.1548(4) 0.8560(4) 0.058(2) Uani 1 1 d . . . . .
H69' H 0.3693 0.1730 0.8373 0.069 Uiso 1 1 calc R U . . .
C70' C 0.0759(5) -0.0520(5) 0.6485(4) 0.074(3) Uani 1 1 d . . . . .
C71 C 1.0856(5) 0.4461(5) 1.1172(4) 0.068(3) Uani 1 1 d . . . . .
C72 C -0.2366(4) -0.3118(4) 0.3815(4) 0.057(2) Uani 1 1 d . . . . .
C73 C -0.3957(4) -0.3259(4) 0.4279(4) 0.058(3) Uani 1 1 d . . . . .
C74 C -0.2822(4) -0.2977(4) 0.4520(4) 0.052(2) Uani 1 1 d . . . . .
C75 C 0.9080(4) 0.3660(4) 1.0023(4) 0.064(3) Uani 1 1 d . . . . .
C76' C -0.2758(5) -0.2765(4) 0.5111(4) 0.070(3) Uani 1 1 d . . . . .
H76' H -0.2355 -0.2619 0.5401 0.084 Uiso 1 1 calc R U . . .
C77' C -0.5167(5) -0.3268(4) 0.3654(4) 0.064(3) Uani 1 1 d . . . . .
H77' H -0.5182 -0.2898 0.3718 0.077 Uiso 1 1 calc R U . . .
C78' C 0.1868(6) 0.0141(5) 1.0777(5) 0.083(3) Uani 1 1 d . . . . .
C79' C -0.4575(5) -0.3523(4) 0.3899(4) 0.067(3) Uani 1 1 d . . . . .
C80' C -0.2957(5) -0.3327(4) 0.3411(4) 0.062(3) Uani 1 1 d . . . . .
H80' H -0.3003 -0.3443 0.3019 0.075 Uiso 1 1 calc R U . . .
C81 C 0.2872(5) -0.0060(5) 0.3447(4) 0.074(3) Uani 1 1 d . . . . .
C82 C 0.7027(5) 0.2136(4) 0.9746(4) 0.066(3) Uani 1 1 d . . . . .
C83 C 0.2161(4) -0.0300(5) 0.9998(4) 0.067(3) Uani 1 1 d . . . . .
H83 H 0.2206 -0.0625 1.0211 0.080 Uiso 1 1 calc R U . . .
C84 C -0.1663(4) -0.2682(4) 0.4828(4) 0.063(3) Uani 1 1 d . . . . .
C85 C 1.3500(5) 0.4535(4) 1.7124(5) 0.075(3) Uani 1 1 d . . . . .
C86' C 1.2116(4) 0.5609(5) 1.3968(4) 0.065(3) Uani 1 1 d . . . . .
H86' H 1.2041 0.5921 1.3726 0.078 Uiso 1 1 calc R U . . .
C87' C 1.3389(4) 0.4975(4) 1.0136(4) 0.061(3) Uani 1 1 d . . . . .
H87' H 1.3652 0.4714 1.0071 0.073 Uiso 1 1 calc R U . . .
C88' C 1.2564(6) 0.4989(5) 1.6000(5) 0.086(3) Uani 1 1 d . . . . .
C89' C -0.0322(5) -0.1058(4) 0.5592(4) 0.069(3) Uani 1 1 d . . . . .
C90' C 1.2129(5) 0.5172(5) 1.4879(4) 0.067(3) Uani 1 1 d . . . . .
C91A C 1.3613(5) 0.5795(4) 0.9125(4) 0.072(3) Uani 1 1 d . . . . .
H91A H 1.3817 0.6034 0.9459 0.087 Uiso 1 1 calc R U . . .
C92 C 0.2079(6) -0.0890(6) 0.3514(6) 0.114(5) Uani 1 1 d . . . . .
H92 H 0.1826 -0.1175 0.3550 0.137 Uiso 1 1 calc R U . . .
C92' C 1.2375(4) 0.5133(5) 1.3196(4) 0.058(3) Uani 1 1 d . . . . .
C92A C 0.7038(5) 0.2382(4) 1.0312(4) 0.063(3) Uani 1 1 d . . . . .
H92A H 0.7424 0.2560 1.0587 0.076 Uiso 1 1 calc R U . . .
C93' C 0.5889(4) 0.1853(4) 0.9530(4) 0.062(3) Uani 1 1 d . . . . .
C93A C 0.1858(5) 0.0631(6) 0.9850(5) 0.089(3) Uani 1 1 d . . . . .
H93A H 0.1720 0.0940 0.9984 0.107 Uiso 1 1 calc R U . . .
C94A C 0.2722(5) -0.0113(5) 0.3955(5) 0.072(3) Uani 1 1 d . . . . .
C95' C 0.3310(6) 0.0690(6) 0.4358(5) 0.096(4) Uani 1 1 d . . . . .
H95' H 0.3434 0.0962 0.4660 0.116 Uiso 1 1 calc R U . . .
C95A C -0.0908(5) -0.1311(4) 0.5147(5) 0.065(3) Uani 1 1 d . . . . .
C96A C -0.1012(4) -0.1868(4) 0.5213(4) 0.062(3) Uani 1 1 d . . . . .
C97A C 0.9696(5) 0.4436(4) 1.0590(4) 0.064(3) Uani 1 1 d . . . . .
H97A H 0.9286 0.4610 1.0447 0.076 Uiso 1 1 calc R U . . .
C98A C 0.2997(6) -0.0203(6) 1.1384(5) 0.099(4) Uani 1 1 d . . . . .
H98A H 0.3108 -0.0140 1.1054 0.119 Uiso 1 1 calc R U . . .
C99A C 0.1303(5) 0.0323(5) 1.0754(5) 0.078(3) Uani 1 1 d . . . . .
H99A H 0.0985 0.0489 1.0393 0.094 Uiso 1 1 calc R U . . .
C100 C -0.1362(4) -0.1056(4) 0.4652(4) 0.067(3) Uani 1 1 d . . . . .
H100 H -0.1303 -0.0693 0.4588 0.080 Uiso 1 1 calc R U . . .
C103 C -0.1560(4) -0.2142(4) 0.4778(4) 0.049(2) Uani 1 1 d . . . . .
C104 C 0.3475(6) -0.0418(5) 1.1933(6) 0.100(4) Uani 1 1 d . . . . .
H104 H 0.3892 -0.0516 1.1966 0.119 Uiso 1 1 calc R U . . .
C105 C 0.9141(5) 0.2501(5) 1.0962(5) 0.071(3) Uani 1 1 d . . . . .
H105 H 0.9427 0.2351 1.1349 0.085 Uiso 1 1 calc R U . . .
C106 C 1.2442(7) 0.4977(5) 1.6551(5) 0.086(3) Uani 1 1 d . . . . .
C107 C 1.3070(5) 0.5078(4) 0.8156(4) 0.066(3) Uani 1 1 d . . . . .
C108 C -0.0403(5) -0.0584(4) 0.5866(5) 0.075(3) Uani 1 1 d . . . . .
H108 H -0.0833 -0.0458 0.5755 0.090 Uiso 1 1 calc R U . . .
C109 C 1.2756(6) 0.4699(5) 0.7640(5) 0.089(3) Uani 1 1 d . . . . .
C110 C -0.3285(5) -0.2782(4) 0.5236(4) 0.070(3) Uani 1 1 d . . . . .
H110 H -0.3256 -0.2621 0.5603 0.084 Uiso 1 1 calc R U . . .
C111 C -0.2038(4) -0.1839(4) 0.4262(4) 0.054(2) Uani 1 1 d . . . . .
H111 H -0.2419 -0.2003 0.3957 0.064 Uiso 1 1 calc R U . . .
C112 C 0.6422(5) 0.1872(4) 0.9349(4) 0.061(3) Uani 1 1 d . . . . .
C114 C 0.9706(5) 0.3935(4) 1.0425(4) 0.071(3) Uani 1 1 d . . . . .
C115 C 0.8167(4) 0.2421(4) 1.0008(4) 0.057(2) Uani 1 1 d . . . . .
C116 C 0.6543(5) 0.2364(4) 1.0450(4) 0.067(3) Uani 1 1 d . . . . .
H116 H 0.6583 0.2533 1.0816 0.081 Uiso 1 1 calc R U . . .
C117 C 1.0892(4) 0.3948(4) 1.0995(4) 0.060(3) Uani 1 1 d . . . . .
H117 H 1.1304 0.3781 1.1112 0.072 Uiso 1 1 calc R U . . .
C118 C 0.0856(5) -0.1005(5) 0.6213(5) 0.083(3) Uani 1 1 d . . . . .
H118 H 0.1279 -0.1153 0.6340 0.099 Uiso 1 1 calc R U . . .
C119 C 1.2906(6) 0.4713(5) 1.7111(4) 0.085(3) Uani 1 1 d . . . . .
C120 C -0.3908(5) -0.3048(4) 0.4811(5) 0.072(3) Uani 1 1 d . . . . .
H120 H -0.4265 -0.3068 0.4914 0.086 Uiso 1 1 calc R U . . .
C121 C 1.3184(5) 0.4787(4) 1.6067(4) 0.074(3) Uani 1 1 d . . . . .
H121 H 1.3276 0.4804 1.5720 0.089 Uiso 1 1 calc R U . . .
C122 C 1.2268(6) 0.4273(6) 0.8206(6) 0.101(4) Uani 1 1 d . . . . .
H122 H 1.2026 0.3983 0.8249 0.122 Uiso 1 1 calc R U . . .
C123 C 0.9295(5) 0.2946(4) 1.0817(5) 0.071(3) Uani 1 1 d . . . . .
H123 H 0.9664 0.3131 1.1111 0.085 Uiso 1 1 calc R U . . .
C124 C 0.2693(6) -0.0382(5) 1.2377(5) 0.083(3) Uani 1 1 d . . . . .
C127 C 0.8341(4) 0.2903(4) 0.9838(4) 0.060(3) Uani 1 1 d . . . . .
C128 C 0.8921(4) 0.3175(4) 1.0216(4) 0.056(2) Uani 1 1 d . . . . .
C129 C 0.7926(4) 0.3128(4) 0.9242(4) 0.053(2) Uani 1 1 d . . . . .
H129 H 0.7539 0.2950 0.8968 0.063 Uiso 1 1 calc R U . . .
C130 C -0.0664(5) -0.2701(5) 0.5790(5) 0.085(3) Uani 1 1 d . . . . .
H130 H -0.0363 -0.2888 0.6143 0.102 Uiso 1 1 calc R U . . .
C131 C 1.3658(6) 0.4569(5) 1.6611(5) 0.102(4) Uani 1 1 d . . . . .
H131 H 1.4066 0.4449 1.6641 0.122 Uiso 1 1 calc R U . . .
C132 C -0.0571(5) -0.2184(5) 0.5714(5) 0.079(3) Uani 1 1 d . . . . .
H132 H -0.0188 -0.2018 0.6013 0.095 Uiso 1 1 calc R U . . .
C133 C 0.2225(7) -0.0112(5) 1.1835(5) 0.091(4) Uani 1 1 d . . . . .
C135 C 0.5291(4) 0.1013(4) 0.9028(4) 0.061(3) Uani 1 1 d . . . . .
H135 H 0.5698 0.0834 0.9165 0.073 Uiso 1 1 calc R U . . .
C136 C -0.1922(5) -0.1325(4) 0.4231(4) 0.066(3) Uani 1 1 d . . . . .
H136 H -0.2240 -0.1126 0.3901 0.080 Uiso 1 1 calc R U . . .
C137 C 1.3497(5) 0.5482(5) 0.8147(5) 0.072(3) Uani 1 1 d . . . . .
H137 H 1.3618 0.5493 0.7817 0.087 Uiso 1 1 calc R U . . .
C138 C 0.0320(4) -0.1235(5) 0.5775(5) 0.078(3) Uani 1 1 d . . . . .
H138 H 0.0382 -0.1540 0.5575 0.094 Uiso 1 1 calc R U . . .
C139 C -0.1240(5) -0.2974(6) 0.5316(5) 0.084(3) Uani 1 1 d . . . . .
C140 C 1.1530(6) 0.5397(5) 1.5469(5) 0.090(4) Uani 1 1 d . . . . .
H140 H 1.1197 0.5535 1.5098 0.108 Uiso 1 1 calc R U . . .
C141 C 0.3485(7) 0.0765(8) 0.3858(6) 0.140(6) Uani 1 1 d . . . . .
H141 H 0.3732 0.1060 0.3835 0.168 Uiso 1 1 calc R U . . .
C142 C 0.5938(5) 0.2098(4) 1.0063(4) 0.072(3) Uani 1 1 d . . . . .
H142 H 0.5584 0.2091 1.0170 0.086 Uiso 1 1 calc R U . . .
C143 C -0.4553(5) -0.4084(5) 0.3784(5) 0.081(3) Uani 1 1 d . . . . .
H143 H -0.4148 -0.4268 0.3941 0.097 Uiso 1 1 calc R U . . .
C144 C 0.3325(8) -0.0484(6) 1.2421(6) 0.110(4) Uani 1 1 d . . . . .
C147 C 0.2344(6) -0.0509(5) 0.3980(5) 0.087(4) Uani 1 1 d . . . . .
H147 H 0.2251 -0.0532 0.4327 0.105 Uiso 1 1 calc R U . . .
C148 C 0.3261(7) 0.0370(7) 0.3412(6) 0.113(5) Uani 1 1 d . . . . .
H148 H 0.3371 0.0386 0.3076 0.136 Uiso 1 1 calc R U . . .
C149 C 1.2364(6) 0.4312(6) 0.7682(6) 0.095(4) Uani 1 1 d . . . . .
C151 C 0.1632(6) 0.0056(5) 1.1778(5) 0.083(3) Uani 1 1 d . . . . .
H151 H 0.1537 0.0021 1.2122 0.100 Uiso 1 1 calc R U . . .
C152 C 1.2531(5) 0.4664(6) 0.8692(5) 0.091(4) Uani 1 1 d . . . . .
H152 H 1.2412 0.4663 0.9023 0.110 Uiso 1 1 calc R U . . .
C153 C 0.1201(6) 0.0258(5) 1.1284(6) 0.089(3) Uani 1 1 d . . . . .
H153 H 0.0797 0.0370 1.1272 0.107 Uiso 1 1 calc R U . . .
C154 C 1.0345(5) 0.3694(5) 1.0660(4) 0.073(3) Uani 1 1 d . . . . .
H154 H 1.0373 0.3332 1.0568 0.087 Uiso 1 1 calc R U . . .
C155 C 1.1422(7) 0.5415(6) 1.5965(7) 0.116(5) Uani 1 1 d . . . . .
H155 H 1.1052 0.5599 1.5953 0.139 Uiso 1 1 calc R U . . .
C156 C 0.2582(6) -0.0435(5) 0.2946(4) 0.082(3) Uani 1 1 d . . . . .
C157 C 0.8098(5) 0.3591(5) 0.9083(5) 0.082(3) Uani 1 1 d . . . . .
H157 H 0.7814 0.3748 0.8700 0.098 Uiso 1 1 calc R U . . .
C160 C 0.2197(7) -0.0842(6) 0.2991(7) 0.106(4) Uani 1 1 d . . . . .
C161 C 0.8557(5) 0.2208(4) 1.0573(5) 0.071(3) Uani 1 1 d . . . . .
C162 C 1.1901(8) 0.5136(7) 1.6562(7) 0.128(5) Uani 1 1 d . . . . .
H162 H 1.1810 0.5084 1.6907 0.154 Uiso 1 1 calc R U . . .
C163 C 1.3733(6) 0.5849(5) 0.8587(5) 0.091(4) Uani 1 1 d . . . . .
H163 H 1.3975 0.6141 0.8548 0.109 Uiso 1 1 calc R U . . .
C164 C 0.8693(5) 0.3857(5) 0.9469(5) 0.082(3) Uani 1 1 d . . . . .
H164 H 0.8812 0.4174 0.9331 0.098 Uiso 1 1 calc R U . . .
O1 O 0.2899(3) -0.0166(3) 0.7050(3) 0.0575(17) Uani 1 1 d . . . . .
O2 O 0.2229(2) 0.0573(2) 0.6693(2) 0.0512(15) Uani 1 1 d . . . . .
O3 O 0.3524(2) 0.0203(3) 0.8224(2) 0.0481(15) Uani 1 1 d . . . . .
O4 O 0.2981(3) 0.0969(2) 0.7856(2) 0.0560(16) Uani 1 1 d . . . . .
O5 O 0.2495(3) -0.0202(3) 0.8438(2) 0.0511(15) Uani 1 1 d . . . . .
O6 O 0.2061(3) 0.0623(3) 0.8225(2) 0.0551(15) Uani 1 1 d . . . . .
O7 O 0.1894(3) -0.0529(3) 0.7202(2) 0.0551(16) Uani 1 1 d . . . . .
O8 O 0.1322(3) 0.0231(3) 0.7060(2) 0.0576(17) Uani 1 1 d . . . . .
O9 O 0.1650(3) 0.1436(3) 0.7233(3) 0.075(2) Uani 1 1 d . . . . .
O10 O -0.1342(4) -0.3484(4) 0.5373(3) 0.102(3) Uani 1 1 d . . . . .
O11 O -0.1837(3) -0.3050(3) 0.3685(3) 0.087(2) Uani 1 1 d . . . . .
O12 O 0.8419(4) 0.1729(4) 1.0723(4) 0.109(3) Uani 1 1 d . . . . .
O13 O 0.8002(4) 0.1940(3) 0.8921(3) 0.098(2) Uani 1 1 d . . . . .
O14 O 1.1991(3) 0.4452(3) 1.1844(2) 0.0523(16) Uani 1 1 d . . . . .
O15 O 1.1437(3) 0.5223(3) 1.1695(2) 0.0522(16) Uani 1 1 d . . . . .
O17 O 0.3811(5) -0.0729(5) 1.2931(5) 0.158(4) Uani 1 1 d . . . . .
O18 O 1.3653(3) 0.5140(3) 1.2890(2) 0.0515(16) Uani 1 1 d . . . . .
O19 O 1.3143(3) 0.5918(3) 1.2557(2) 0.0561(16) Uani 1 1 d . . . . .
O20 O 1.2616(3) 0.4731(3) 1.3076(3) 0.0560(15) Uani 1 1 d . . . . .
O21 O 1.2195(3) 0.5566(3) 1.2891(3) 0.0572(17) Uani 1 1 d . . . . .
O22 O 1.3005(2) 0.4856(3) 1.1661(2) 0.0503(16) Uani 1 1 d . . . . .
O23 O 1.2361(3) 0.5591(3) 1.1358(2) 0.0478(15) Uani 1 1 d . . . . .
O24 O 1.3303(3) 0.3947(3) 1.2596(3) 0.079(2) Uani 1 1 d . . . . .
O25 O 1.1839(4) 0.6424(3) 1.1947(3) 0.088(2) Uani 1 1 d . . . . .
O26 O 1.2149(5) 0.3958(4) 0.7227(4) 0.136(4) Uani 1 1 d . . . . .
O27 O 1.3966(4) 0.4338(3) 1.7690(3) 0.107(3) Uani 1 1 d . . . . .
O28 O 0.3252(3) -0.0980(3) 0.8094(3) 0.076(2) Uani 1 1 d . . . . .
O30 O 0.1932(6) -0.1176(5) 0.2505(4) 0.167(5) Uani 1 1 d . . . . .
Cu1 Cu 0.27485(5) -0.02405(5) 0.77578(5) 0.0579(3) Uani 1 1 d . . . . .
Cu2 Cu 0.21138(5) 0.06542(5) 0.74416(5) 0.0584(3) Uani 1 1 d . . . . .
Cu3 Cu 1.22452(5) 0.56329(5) 1.21037(4) 0.0569(3) Uani 1 1 d . . . . .
Cu4 Cu 1.28576(5) 0.47241(5) 1.23933(5) 0.0586(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 O3 1.241(10) . ?
C11 O4 1.277(10) . ?
C11 C41 1.522(12) . ?
C16 O18 1.245(11) 1_344 ?
C16 O19 1.255(9) 1_344 ?
C16 C30 1.483(12) . ?
C19 O14 1.261(11) . ?
C19 O15 1.252(11) . ?
C19 C71 1.531(13) . ?
C20 O8 1.221(11) . ?
C20 O7 1.270(10) . ?
C20 C70' 1.574(12) . ?
C23 O2 1.265(10) . ?
C23 O1 1.312(11) . ?
C23 C43 1.525(12) . ?
C24 O6 1.247(12) . ?
C24 O5 1.291(12) . ?
C24 C35 1.475(12) . ?
C26 C35 1.386(13) . ?
C26 C83 1.413(12) . ?
C27 C90' 1.405(14) . ?
C27 C31 1.396(11) . ?
C28 C86' 1.338(14) . ?
C28 C31 1.377(13) . ?
C28 C92' 1.536(13) . ?
C29 C59' 1.343(13) . ?
C29 C33 1.418(11) . ?
C30 C64' 1.402(13) . ?
C30 C50 1.395(12) . ?
C32 O22 1.273(10) . ?
C32 O23 1.306(11) . ?
C32 C40 1.484(12) . ?
C33 C43 1.337(12) . ?
C34 C56' 1.367(11) . ?
C34 C40 1.394(12) . ?
C35 C47 1.416(14) . ?
C36 C95' 1.283(15) . ?
C36 C94A 1.465(15) . ?
C36 C59' 1.560(13) . ?
C37 C43 1.395(12) . ?
C37 C49 1.438(12) . ?
C38 C87' 1.363(12) . ?
C38 C56' 1.385(12) . ?
C38 C63' 1.470(12) . ?
C40 C54' 1.363(12) . ?
C41 C57' 1.330(12) . ?
C41 C69' 1.441(13) . ?
C44 C62' 1.335(13) . ?
C44 C112 1.402(13) . ?
C45 C70' 1.398(14) . ?
C45 C108 1.444(12) . ?
C46 C48 1.365(12) . ?
C46 C135 1.416(13) . ?
C46 C93' 1.498(12) . ?
C47 C93A 1.404(13) . ?
C48 C69' 1.399(12) . ?
C49 C59' 1.338(13) . ?
C50 C143 1.419(12) . ?
C51 O13 1.369(12) . ?
C51 C60' 1.383(14) . ?
C51 C62' 1.395(12) . ?
C52' C140 1.310(14) . ?
C52' C90' 1.449(14) . ?
C52' C88' 1.445(15) . ?
C53' C90' 1.374(14) . ?
C53' C86' 1.419(12) . ?
C54' C87' 1.413(12) . ?
C55' C71 1.372(13) . ?
C55' C97A 1.417(12) . ?
C57' C135 1.373(11) . ?
C58' C152 1.328(15) . ?
C58' C107 1.389(13) . ?
C58' C63' 1.484(13) . ?
C60' C82 1.357(13) . ?
C60' C115 1.498(13) . ?
C61' C83 1.363(14) . ?
C61' C93A 1.447(16) . ?
C61' C78' 1.524(15) . ?
C63' C91A 1.300(13) . ?
C64' C77' 1.365(12) . ?
C65' C80' 1.307(13) . ?
C65' C67' 1.423(12) . ?
C66' C78' 1.347(14) . ?
C66' C133 1.430(15) . ?
C66' C98A 1.469(15) . ?
C67' C74 1.405(11) . ?
C67' C73 1.456(13) . ?
C68' C72 1.365(12) . ?
C68' C74 1.368(12) . ?
C68' C84 1.544(13) . ?
C70' C118 1.452(15) . ?
C71 C117 1.378(13) . ?
C72 C80' 1.372(12) . ?
C72 O11 1.384(11) . ?
C73 C120 1.350(12) . ?
C73 C79' 1.459(12) . ?
C74 C76' 1.469(13) . ?
C75 C164 1.333(13) . ?
C75 C128 1.413(13) . ?
C75 C114 1.497(13) . ?
C76' C110 1.361(13) . ?
C77' C79' 1.371(12) . ?
C78' C99A 1.344(14) . ?
C79' C143 1.448(14) . ?
C81 C94A 1.416(14) . ?
C81 C148 1.427(17) . ?
C81 C156 1.446(15) . ?
C82 C112 1.449(13) . ?
C82 C92A 1.490(13) . ?
C84 C139 1.364(14) . ?
C84 C103 1.397(13) . ?
C85 O27 1.402(12) . ?
C85 C131 1.436(15) . ?
C85 C119 1.411(15) . ?
C88' C121 1.441(14) . ?
C88' C106 1.474(15) . ?
C89' C138 1.401(13) . ?
C89' C108 1.418(14) . ?
C89' C95A 1.442(13) . ?
C91A C163 1.446(14) . ?
C92 C147 1.401(16) . ?
C92 C160 1.409(18) . ?
C92' O20 1.248(12) . ?
C92' O21 1.281(12) . ?
C92A C116 1.308(13) . ?
C93' C142 1.388(13) . ?
C93' C112 1.460(13) . ?
C94A C147 1.339(14) . ?
C95' C141 1.440(18) . ?
C95A C100 1.350(12) . ?
C95A C96A 1.448(14) . ?
C96A C103 1.410(12) . ?
C96A C132 1.427(14) . ?
C97A C114 1.330(14) . ?
C98A C104 1.401(15) . ?
C99A C153 1.407(14) . ?
C100 C136 1.407(12) . ?
C103 C111 1.459(12) . ?
C104 C144 1.374(17) . ?
C105 C123 1.271(13) . ?
C105 C161 1.448(13) . ?
C106 C162 1.307(17) . ?
C106 C119 1.461(15) . ?
C107 C137 1.416(14) . ?
C107 C109 1.483(14) . ?
C109 C149 1.356(16) . ?
C109 C119 1.460(15) 1_554 ?
C110 C120 1.494(13) . ?
C111 C136 1.334(13) . ?
C114 C154 1.443(13) . ?
C115 C161 1.368(13) . ?
C115 C127 1.395(13) . ?
C116 C142 1.445(13) . ?
C117 C154 1.315(12) . ?
C118 C138 1.346(13) . ?
C119 C109 1.461(15) 1_556 ?
C121 C131 1.394(14) . ?
C122 C149 1.378(16) . ?
C122 C152 1.447(16) . ?
C123 C128 1.442(13) . ?
C124 C144 1.418(17) . ?
C124 C133 1.446(15) . ?
C124 C156 1.509(15) 1_556 ?
C127 C128 1.409(12) . ?
C127 C129 1.444(12) . ?
C129 C157 1.344(14) . ?
C130 C132 1.350(15) . ?
C130 C139 1.477(14) . ?
C133 C151 1.362(15) . ?
C137 C163 1.331(14) . ?
C139 O10 1.328(14) . ?
C140 C155 1.324(16) . ?
C141 C148 1.39(2) . ?
C144 O17 1.386(15) . ?
C149 O26 1.332(15) . ?
C151 C153 1.271(13) . ?
C155 C162 1.543(19) . ?
C156 C160 1.385(17) . ?
C156 C124 1.509(15) 1_554 ?
C157 C164 1.428(13) . ?
C160 O30 1.352(15) . ?
C161 O12 1.338(12) . ?
O1 Cu1 1.894(7) . ?
O2 Cu2 1.948(6) . ?
O3 Cu1 1.971(6) . ?
O4 Cu2 1.946(6) . ?
O5 Cu1 1.969(5) . ?
O6 Cu2 1.949(5) . ?
O7 Cu1 1.954(6) . ?
O8 Cu2 1.943(6) . ?
O9 Cu2 2.190(7) . ?
O14 Cu4 1.953(5) . ?
O15 Cu3 1.956(5) . ?
O18 C16 1.245(11) 1_766 ?
O18 Cu4 1.976(6) . ?
O19 C16 1.255(9) 1_766 ?
O19 Cu3 1.980(5) . ?
O20 Cu4 1.955(6) . ?
O21 Cu3 1.961(6) . ?
O22 Cu4 1.967(5) . ?
O23 Cu3 1.934(5) . ?
O24 Cu4 2.164(7) . ?
O25 Cu3 2.164(7) . ?
O28 Cu1 2.156(7) . ?
Cu1 Cu2 2.6091(18) . ?
Cu3 Cu4 2.6161(17) . ?

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
O3 C11 O4 127.4(8) . . ?
O3 C11 C41 114.9(8) . . ?
O4 C11 C41 117.6(8) . . ?
O18 C16 O19 127.7(9) 1_344 1_344 ?
O18 C16 C30 116.7(8) 1_344 . ?
O19 C16 C30 115.6(9) 1_344 . ?
O14 C19 O15 128.3(8) . . ?
O14 C19 C71 115.8(9) . . ?
O15 C19 C71 115.9(9) . . ?
O8 C20 O7 130.4(7) . . ?
O8 C20 C70' 115.1(9) . . ?
O7 C20 C70' 114.3(9) . . ?
O2 C23 O1 128.7(8) . . ?
O2 C23 C43 115.0(9) . . ?
O1 C23 C43 116.4(8) . . ?
O6 C24 O5 126.6(9) . . ?
O6 C24 C35 120.0(10) . . ?
O5 C24 C35 113.5(10) . . ?
C35 C26 C83 120.8(9) . . ?
C90' C27 C31 123.1(9) . . ?
C86' C28 C31 122.3(8) . . ?
C86' C28 C92' 120.5(10) . . ?
C31 C28 C92' 117.2(9) . . ?
C59' C29 C33 117.2(9) . . ?
C64' C30 C50 118.4(8) . . ?
C64' C30 C16 121.4(9) . . ?
C50 C30 C16 120.2(9) . . ?
C28 C31 C27 117.7(9) . . ?
O22 C32 O23 124.0(8) . . ?
O22 C32 C40 119.8(9) . . ?
O23 C32 C40 116.1(8) . . ?
C43 C33 C29 122.5(9) . . ?
C56' C34 C40 120.2(9) . . ?
C26 C35 C47 120.0(7) . . ?
C26 C35 C24 123.3(10) . . ?
C47 C35 C24 116.7(9) . . ?
C95' C36 C94A 120.5(9) . . ?
C95' C36 C59' 121.5(11) . . ?
C94A C36 C59' 117.8(10) . . ?
C43 C37 C49 116.8(8) . . ?
C87' C38 C56' 118.1(8) . . ?
C87' C38 C63' 123.5(9) . . ?
C56' C38 C63' 117.8(8) . . ?
C54' C40 C34 119.5(7) . . ?
C54' C40 C32 117.1(8) . . ?
C34 C40 C32 123.3(8) . . ?
C57' C41 C69' 120.3(8) . . ?
C57' C41 C11 122.7(10) . . ?
C69' C41 C11 116.8(9) . . ?
C33 C43 C37 120.0(8) . . ?
C33 C43 C23 121.2(8) . . ?
C37 C43 C23 118.7(8) . . ?
C62' C44 C112 122.2(9) . . ?
C70' C45 C108 115.4(10) . . ?
C48 C46 C135 119.7(8) . . ?
C48 C46 C93' 120.2(9) . . ?
C135 C46 C93' 120.1(8) . . ?
C93A C47 C35 119.4(10) . . ?
C46 C48 C69' 120.9(9) . . ?
C59' C49 C37 120.7(9) . . ?
C30 C50 C143 120.6(10) . . ?
O13 C51 C60' 118.8(8) . . ?
O13 C51 C62' 121.1(11) . . ?
C60' C51 C62' 120.1(10) . . ?
C140 C52' C90' 123.8(10) . . ?
C140 C52' C88' 118.0(9) . . ?
C90' C52' C88' 118.1(10) . . ?
C90' C53' C86' 122.6(10) . . ?
C40 C54' C87' 119.1(8) . . ?
C71 C55' C97A 117.4(10) . . ?
C34 C56' C38 121.2(9) . . ?
C41 C57' C135 121.9(9) . . ?
C152 C58' C107 122.5(10) . . ?
C152 C58' C63' 120.1(9) . . ?
C107 C58' C63' 117.2(9) . . ?
C49 C59' C29 122.6(9) . . ?
C49 C59' C36 119.7(10) . . ?
C29 C59' C36 117.5(9) . . ?
C82 C60' C51 119.9(9) . . ?
C82 C60' C115 121.4(9) . . ?
C51 C60' C115 118.6(9) . . ?
C83 C61' C93A 119.9(9) . . ?
C83 C61' C78' 121.1(10) . . ?
C93A C61' C78' 118.1(10) . . ?
C44 C62' C51 120.6(10) . . ?
C91A C63' C38 119.9(9) . . ?
C91A C63' C58' 120.5(8) . . ?
C38 C63' C58' 119.4(9) . . ?
C77' C64' C30 122.1(9) . . ?
C80' C65' C67' 120.5(8) . . ?
C78' C66' C133 119.8(11) . . ?
C78' C66' C98A 124.1(10) . . ?
C133 C66' C98A 115.6(10) . . ?
C74 C67' C65' 116.1(8) . . ?
C74 C67' C73 120.9(8) . . ?
C65' C67' C73 123.0(8) . . ?
C72 C68' C74 120.9(8) . . ?
C72 C68' C84 119.4(9) . . ?
C74 C68' C84 119.6(8) . . ?
C48 C69' C41 117.6(8) . . ?
C45 C70' C118 123.1(10) . . ?
C45 C70' C20 119.6(10) . . ?
C118 C70' C20 117.2(10) . . ?
C117 C71 C55' 121.5(9) . . ?
C117 C71 C19 118.7(10) . . ?
C55' C71 C19 119.8(10) . . ?
C68' C72 C80' 117.8(9) . . ?
C68' C72 O11 117.9(8) . . ?
C80' C72 O11 124.3(8) . . ?
C120 C73 C67' 120.1(8) . . ?
C120 C73 C79' 115.6(9) . . ?
C67' C73 C79' 124.3(8) . . ?
C68' C74 C67' 120.9(8) . . ?
C68' C74 C76' 120.1(8) . . ?
C67' C74 C76' 119.0(8) . . ?
C164 C75 C128 120.3(9) . . ?
C164 C75 C114 119.8(10) . . ?
C128 C75 C114 119.8(9) . . ?
C110 C76' C74 119.0(9) . . ?
C64' C77' C79' 121.1(9) . . ?
C99A C78' C66' 121.3(10) . . ?
C99A C78' C61' 121.8(10) . . ?
C66' C78' C61' 116.8(11) . . ?
C77' C79' C143 119.2(9) . . ?
C77' C79' C73 123.2(9) . . ?
C143 C79' C73 117.6(9) . . ?
C65' C80' C72 123.7(9) . . ?
C94A C81 C148 121.0(11) . . ?
C94A C81 C156 117.8(11) . . ?
C148 C81 C156 121.1(10) . . ?
C60' C82 C112 120.9(9) . . ?
C60' C82 C92A 123.9(9) . . ?
C112 C82 C92A 115.2(9) . . ?
C61' C83 C26 120.1(10) . . ?
C139 C84 C103 121.5(9) . . ?
C139 C84 C68' 117.8(10) . . ?
C103 C84 C68' 120.2(8) . . ?
O27 C85 C131 119.6(10) . . ?
O27 C85 C119 116.1(9) . . ?
C131 C85 C119 124.2(10) . . ?
C28 C86' C53' 118.8(10) . . ?
C38 C87' C54' 121.4(9) . . ?
C121 C88' C52' 125.9(9) . . ?
C121 C88' C106 117.1(11) . . ?
C52' C88' C106 117.0(11) . . ?
C138 C89' C108 117.0(9) . . ?
C138 C89' C95A 126.0(10) . . ?
C108 C89' C95A 117.0(9) . . ?
C53' C90' C27 115.4(9) . . ?
C53' C90' C52' 119.7(10) . . ?
C27 C90' C52' 124.9(10) . . ?
C63' C91A C163 121.5(10) . . ?
C147 C92 C160 118.4(14) . . ?
O20 C92' O21 128.7(9) . . ?
O20 C92' C28 119.9(9) . . ?
O21 C92' C28 111.4(10) . . ?
C116 C92A C82 123.4(9) . . ?
C142 C93' C112 121.6(9) . . ?
C142 C93' C46 118.8(9) . . ?
C112 C93' C46 119.6(9) . . ?
C47 C93A C61' 119.3(11) . . ?
C147 C94A C81 121.0(11) . . ?
C147 C94A C36 123.4(10) . . ?
C81 C94A C36 115.6(10) . . ?
C36 C95' C141 126.4(13) . . ?
C100 C95A C89' 123.0(10) . . ?
C100 C95A C96A 117.5(9) . . ?
C89' C95A C96A 119.4(9) . . ?
C103 C96A C132 114.8(10) . . ?
C103 C96A C95A 122.0(9) . . ?
C132 C96A C95A 123.2(9) . . ?
C114 C97A C55' 123.1(10) . . ?
C104 C98A C66' 123.0(11) . . ?
C78' C99A C153 117.5(10) . . ?
C95A C100 C136 120.5(10) . . ?
C84 C103 C96A 122.7(9) . . ?
C84 C103 C111 119.8(8) . . ?
C96A C103 C111 117.5(9) . . ?
C144 C104 C98A 118.4(12) . . ?
C123 C105 C161 123.9(11) . . ?
C162 C106 C119 115.2(12) . . ?
C162 C106 C88' 124.5(13) . . ?
C119 C106 C88' 119.9(11) . . ?
C58' C107 C137 119.7(9) . . ?
C58' C107 C109 118.0(10) . . ?
C137 C107 C109 122.3(10) . . ?
C89' C108 C45 122.4(10) . . ?
C149 C109 C119 119.9(11) . 1_554 ?
C149 C109 C107 119.4(10) . . ?
C119 C109 C107 120.4(12) 1_554 . ?
C76' C110 C120 121.5(9) . . ?
C136 C111 C103 117.9(9) . . ?
C44 C112 C93' 124.4(9) . . ?
C44 C112 C82 116.2(9) . . ?
C93' C112 C82 119.3(9) . . ?
C97A C114 C154 115.5(10) . . ?
C97A C114 C75 120.0(10) . . ?
C154 C114 C75 124.6(10) . . ?
C161 C115 C127 119.6(9) . . ?
C161 C115 C60' 119.1(9) . . ?
C127 C115 C60' 121.2(8) . . ?
C92A C116 C142 122.2(10) . . ?
C154 C117 C71 118.7(10) . . ?
C138 C118 C70' 117.1(10) . . ?
C85 C119 C109 124.3(10) . 1_556 ?
C85 C119 C106 117.5(9) . . ?
C109 C119 C106 117.9(11) 1_556 . ?
C73 C120 C110 119.2(10) . . ?
C131 C121 C88' 124.0(9) . . ?
C149 C122 C152 121.2(13) . . ?
C105 C123 C128 121.3(10) . . ?
C144 C124 C133 118.3(11) . . ?
C144 C124 C156 119.2(10) . 1_556 ?
C133 C124 C156 120.9(10) . 1_556 ?
C115 C127 C128 122.7(9) . . ?
C115 C127 C129 119.3(8) . . ?
C128 C127 C129 117.9(9) . . ?
C75 C128 C127 120.8(8) . . ?
C75 C128 C123 123.8(9) . . ?
C127 C128 C123 115.2(9) . . ?
C157 C129 C127 118.9(9) . . ?
C132 C130 C139 119.0(12) . . ?
C121 C131 C85 117.0(10) . . ?
C130 C132 C96A 124.3(10) . . ?
C151 C133 C124 122.8(11) . . ?
C151 C133 C66' 116.5(11) . . ?
C124 C133 C66' 120.2(12) . . ?
C57' C135 C46 119.2(9) . . ?
C111 C136 C100 124.6(10) . . ?
C163 C137 C107 121.9(10) . . ?
C118 C138 C89' 124.6(11) . . ?
O10 C139 C84 121.8(10) . . ?
O10 C139 C130 120.5(11) . . ?
C84 C139 C130 117.7(12) . . ?
C52' C140 C155 126.2(12) . . ?
C148 C141 C95' 114.4(15) . . ?
C93' C142 C116 118.2(10) . . ?
C50 C143 C79' 118.5(10) . . ?
C104 C144 O17 114.5(14) . . ?
C104 C144 C124 122.7(12) . . ?
O17 C144 C124 122.2(13) . . ?
C94A C147 C92 122.4(11) . . ?
C141 C148 C81 121.7(12) . . ?
O26 C149 C109 115.9(11) . . ?
O26 C149 C122 123.9(13) . . ?
C109 C149 C122 119.8(13) . . ?
C153 C151 C133 122.7(12) . . ?
C58' C152 C122 118.5(11) . . ?
C151 C153 C99A 122.2(11) . . ?
C117 C154 C114 123.7(10) . . ?
C140 C155 C162 119.6(13) . . ?
C160 C156 C81 119.6(11) . . ?
C160 C156 C124 120.0(12) . 1_554 ?
C81 C156 C124 120.4(11) . 1_554 ?
C129 C157 C164 122.4(10) . . ?
O30 C160 C156 116.9(13) . . ?
O30 C160 C92 122.4(14) . . ?
C156 C160 C92 120.7(13) . . ?
O12 C161 C115 120.0(9) . . ?
O12 C161 C105 122.9(10) . . ?
C115 C161 C105 116.9(10) . . ?
C106 C162 C155 113.9(13) . . ?
C137 C163 C91A 118.8(11) . . ?
C75 C164 C157 119.7(11) . . ?
C23 O1 Cu1 118.9(5) . . ?
C23 O2 Cu2 120.3(6) . . ?
C11 O3 Cu1 120.2(5) . . ?
C11 O4 Cu2 122.1(6) . . ?
C24 O5 Cu1 122.7(6) . . ?
C24 O6 Cu2 120.0(7) . . ?
C20 O7 Cu1 121.1(5) . . ?
C20 O8 Cu2 117.2(6) . . ?
C19 O14 Cu4 123.2(6) . . ?
C19 O15 Cu3 117.6(6) . . ?
C16 O18 Cu4 119.5(6) 1_766 . ?
C16 O19 Cu3 123.1(6) 1_766 . ?
C92' O20 Cu4 121.2(6) . . ?
C92' O21 Cu3 119.3(6) . . ?
C32 O22 Cu4 123.3(6) . . ?
C32 O23 Cu3 121.8(5) . . ?
O1 Cu1 O7 86.4(2) . . ?
O1 Cu1 O5 169.6(3) . . ?
O7 Cu1 O5 91.4(2) . . ?
O1 Cu1 O3 89.2(2) . . ?
O7 Cu1 O3 167.0(3) . . ?
O5 Cu1 O3 90.7(2) . . ?
O1 Cu1 O28 98.6(3) . . ?
O7 Cu1 O28 98.0(3) . . ?
O5 Cu1 O28 91.8(3) . . ?
O3 Cu1 O28 94.8(3) . . ?
O1 Cu1 Cu2 86.91(19) . . ?
O7 Cu1 Cu2 82.4(2) . . ?
O5 Cu1 Cu2 82.7(2) . . ?
O3 Cu1 Cu2 85.20(19) . . ?
O28 Cu1 Cu2 174.51(18) . . ?
O4 Cu2 O8 170.7(3) . . ?
O4 Cu2 O6 90.0(2) . . ?
O8 Cu2 O6 89.9(2) . . ?
O4 Cu2 O2 90.0(2) . . ?
O8 Cu2 O2 88.7(2) . . ?
O6 Cu2 O2 170.8(3) . . ?
O4 Cu2 O9 91.6(3) . . ?
O8 Cu2 O9 97.7(3) . . ?
O6 Cu2 O9 91.7(3) . . ?
O2 Cu2 O9 97.4(2) . . ?
O4 Cu2 Cu1 84.1(2) . . ?
O8 Cu2 Cu1 86.6(2) . . ?
O6 Cu2 Cu1 86.8(2) . . ?
O2 Cu2 Cu1 84.08(18) . . ?
O9 Cu2 Cu1 175.43(18) . . ?
O23 Cu3 O15 89.1(2) . . ?
O23 Cu3 O21 171.0(3) . . ?
O15 Cu3 O21 90.0(2) . . ?
O23 Cu3 O19 90.2(2) . . ?
O15 Cu3 O19 169.4(3) . . ?
O21 Cu3 O19 89.0(2) . . ?
O23 Cu3 O25 96.3(3) . . ?
O15 Cu3 O25 99.6(3) . . ?
O21 Cu3 O25 92.6(3) . . ?
O19 Cu3 O25 91.0(3) . . ?
O23 Cu3 Cu4 85.7(2) . . ?
O15 Cu3 Cu4 86.7(2) . . ?
O21 Cu3 Cu4 85.3(2) . . ?
O19 Cu3 Cu4 82.7(2) . . ?
O25 Cu3 Cu4 173.4(2) . . ?
O14 Cu4 O20 90.0(2) . . ?
O14 Cu4 O22 88.3(2) . . ?
O20 Cu4 O22 168.3(3) . . ?
O14 Cu4 O18 168.5(3) . . ?
O20 Cu4 O18 90.4(2) . . ?
O22 Cu4 O18 89.0(2) . . ?
O14 Cu4 O24 93.8(3) . . ?
O20 Cu4 O24 95.5(3) . . ?
O22 Cu4 O24 96.2(3) . . ?
O18 Cu4 O24 97.6(3) . . ?
O14 Cu4 Cu3 82.4(2) . . ?
O20 Cu4 Cu3 84.4(2) . . ?
O22 Cu4 Cu3 83.9(2) . . ?
O18 Cu4 Cu3 86.2(2) . . ?
O24 Cu4 Cu3 176.21(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C62' H62' O19 0.95 2.58 3.492(12) 161.1 2_747
C80' H80' O4 0.95 2.60 3.517(11) 162.0 2_546

_refine_diff_density_max         0.738
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.062

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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 1028989'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H79 Cu N5 O12'
_chemical_formula_weight         1017.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'

_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+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-x, -y, z+1/2'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   24.3004(5)
_cell_length_b                   24.3004(5)
_cell_length_c                   17.1699(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10139.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7001
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      65.01

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      1.35
_exptl_crystal_density_method    flotation
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             4360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93306
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.638
_diffrn_reflns_theta_max         67.916
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9202
_reflns_number_gt                8415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     0.992
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          Squeeze
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1388P)²+3.1123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3514 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(8)
_chemical_absolute_configuration Flack
_refine_ls_number_reflns         9202
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
C14 C 0.75426(17) 0.5902(2) 0.0066(3) 0.0577(10) Uani 1 1 d . . . . .
C15 C 0.78394(18) 0.5812(3) -0.0611(3) 0.0653(13) Uani 1 1 d . . . . .
H15 H 0.7658 0.5745 -0.1078 0.078 Uiso 1 1 calc R U . . .
C19 C 0.69274(16) 0.58984(16) 0.0044(2) 0.0490(8) Uani 1 1 d . . . . .
C39 C 1.1030(4) 0.4895(8) -0.2181(11) 0.278(14) Uani 1 1 d . . . . .
H41A H 1.0731 0.4774 -0.2503 0.417 Uiso 1 1 calc R U . . .
H41B H 1.1361 0.4911 -0.2486 0.417 Uiso 1 1 calc R U . . .
H41C H 1.1079 0.4642 -0.1758 0.417 Uiso 1 1 calc R U . . .
O2 O 0.50867(13) 0.58502(17) 0.0627(2) 0.0655(8) Uani 1 1 d . . . . .
O3 O 0.66800(12) 0.59730(13) 0.06736(17) 0.0524(7) Uani 1 1 d . . . . .
O4 O 0.67054(12) 0.58197(14) -0.06166(18) 0.0544(7) Uani 1 1 d . . . . .
O5 O 0.58580(17) 0.59186(16) 0.2009(2) 0.0750(9) Uani 1 1 d . . . . .
O12 O 1.0904(2) 0.5453(4) -0.1866(5) 0.207(5) Uani 1 1 d . . . . .
C1 C 0.9310(2) 0.5854(3) 0.0152(3) 0.0689(13) Uani 1 1 d . . . . .
C2 C 0.9514(2) 0.5484(3) 0.0670(4) 0.0774(16) Uani 1 1 d . . . . .
H2 H 0.9276 0.5305 0.1010 0.093 Uiso 1 1 calc R U . . .
C3 C 1.0080(2) 0.5370(3) 0.0698(5) 0.0868(18) Uani 1 1 d . . . . .
H3 H 1.0217 0.5129 0.1071 0.104 Uiso 1 1 calc R U . . .
C4 C 1.0426(2) 0.5609(3) 0.0187(4) 0.0744(15) Uani 1 1 d . . . . .
H4 H 1.0795 0.5510 0.0180 0.089 Uiso 1 1 calc R U . . .
C5 C 1.0230(2) 0.6002(3) -0.0327(3) 0.0716(14) Uani 1 1 d . . . . .
C6 C 1.0600(2) 0.6256(3) -0.0879(4) 0.090(2) Uani 1 1 d . . . . .
C7 C 1.0400(3) 0.6641(4) -0.1378(4) 0.105(3) Uani 1 1 d . . . . .
C8 C 0.9843(3) 0.6803(4) -0.1344(4) 0.100(2) Uani 1 1 d . . . . .
H8 H 0.9724 0.7098 -0.1645 0.120 Uiso 1 1 calc R U . . .
C9 C 0.94792(19) 0.6539(3) -0.0885(3) 0.0742(15) Uani 1 1 d . . . . .
H9 H 0.9106 0.6621 -0.0922 0.089 Uiso 1 1 calc R U . . .
C10 C 0.96645(19) 0.6135(2) -0.0339(3) 0.0661(13) Uani 1 1 d . . . . .
C11 C 0.86932(19) 0.5905(2) 0.0117(3) 0.0700(13) Uani 1 1 d . . . . .
C12 C 0.8394(2) 0.5987(2) 0.0790(3) 0.0653(12) Uani 1 1 d . . . . .
H12 H 0.8574 0.6043 0.1261 0.078 Uiso 1 1 calc R U . . .
C13 C 0.78219(18) 0.5985(2) 0.0765(3) 0.0621(11) Uani 1 1 d . . . . .
H13 H 0.7623 0.6040 0.1221 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8419(2) 0.5821(3) -0.0584(3) 0.0823(19) Uani 1 1 d . . . . .
H16 H 0.8620 0.5771 -0.1040 0.099 Uiso 1 1 calc R U . . .
C20 C 1.0551(6) 0.7285(12) -0.2404(11) 0.41(2) Uani 1 1 d . . . . .
H39A H 1.0845 0.7434 -0.2712 0.617 Uiso 1 1 calc R U . . .
H39B H 1.0288 0.7108 -0.2738 0.617 Uiso 1 1 calc R U . . .
H39C H 1.0373 0.7577 -0.2123 0.617 Uiso 1 1 calc R U . . .
C21 C 1.2158(2) 0.6139(2) -0.0489(3) 0.0670(13) Uani 1 1 d . . . . .
C22 C 1.2543(2) 0.6380(3) -0.0014(4) 0.0801(16) Uani 1 1 d . . . . .
C23 C 1.2381(3) 0.6798(5) 0.0485(6) 0.152(5) Uani 1 1 d . . . . .
H23 H 1.2645 0.6970 0.0793 0.182 Uiso 1 1 calc R U . . .
C24 C 1.1822(3) 0.6976(5) 0.0542(6) 0.135(4) Uani 1 1 d . . . . .
H24 H 1.1712 0.7232 0.0914 0.162 Uiso 1 1 calc R U . . .
C25 C 1.1459(2) 0.6756(3) 0.0033(4) 0.0848(17) Uani 1 1 d . . . . .
H25 H 1.1107 0.6906 0.0007 0.102 Uiso 1 1 calc R U . . .
C26 C 1.1583(2) 0.6328(3) -0.0443(3) 0.0689(13) Uani 1 1 d . . . . .
C27 C 1.1182(2) 0.6092(3) -0.0915(4) 0.0871(19) Uani 1 1 d . . . . .
C28 C 1.1307(2) 0.5663(4) -0.1398(6) 0.114(3) Uani 1 1 d . . . . .
C29 C 1.2255(2) 0.5714(3) -0.0978(4) 0.091(2) Uani 1 1 d . . . . .
H29 H 1.2611 0.5575 -0.0997 0.109 Uiso 1 1 calc R U . . .
C30 C 1.1871(3) 0.5475(4) -0.1446(7) 0.137(4) Uani 1 1 d . . . . .
H40 H 1.1969 0.5195 -0.1789 0.164 Uiso 1 1 calc R U . . .
C31A C 1.3138(2) 0.6224(3) -0.0019(4) 0.0855(17) Uani 1 1 d . . . . .
C32 C 1.3425(2) 0.6241(3) -0.0732(4) 0.0809(17) Uani 1 1 d . . . . .
H32 H 1.3243 0.6330 -0.1193 0.097 Uiso 1 1 calc R U . . .
C33 C 1.3991(2) 0.6122(3) -0.0732(3) 0.0780(16) Uani 1 1 d . . . . .
H33 H 1.4185 0.6113 -0.1199 0.094 Uiso 1 1 calc R U . . .
C34 C 0.6020(3) 0.42557(19) 0.0049(4) 0.0749(14) Uani 1 1 d . . . . .
C35 C 0.5992(4) 0.3959(3) -0.0661(4) 0.098(2) Uani 1 1 d . . . . .
H35 H 0.5898 0.4136 -0.1123 0.118 Uiso 1 1 calc R U . . .
C36 C 1.3413(2) 0.6104(4) 0.0656(4) 0.104(3) Uani 1 1 d . . . . .
H36 H 1.3219 0.6100 0.1123 0.125 Uiso 1 1 calc R U . . .
C37 C 0.5934(2) 0.48640(18) 0.0027(3) 0.0620(11) Uani 1 1 d . . . . .
O1 O 0.59511(17) 0.51045(12) 0.0686(2) 0.0653(8) Uani 1 1 d . . . . .
O11 O 1.0774(2) 0.6882(4) -0.1849(3) 0.148(3) Uani 1 1 d . . . . .
Cu1 Cu 0.58821(2) 0.59079(2) 0.07624(3) 0.0469(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C14 C15 1.386(7) . ?
C14 C13 1.392(6) . ?
C14 C19 1.496(6) . ?
C15 C16 1.410(7) . ?
C19 O3 1.250(5) . ?
C19 O4 1.271(5) . ?
C39 O12 1.492(15) . ?
O2 C37 1.264(6) 7 ?
O2 Cu1 1.952(3) . ?
O3 Cu1 1.951(3) . ?
O4 Cu1 1.960(3) 7 ?
O5 Cu1 2.141(4) . ?
O12 C28 1.364(8) . ?
C1 C2 1.358(9) . ?
C1 C10 1.386(8) . ?
C1 C11 1.505(6) . ?
C2 C3 1.405(8) . ?
C3 C4 1.344(10) . ?
C4 C5 1.386(9) . ?
C5 C10 1.411(7) . ?
C5 C6 1.445(9) . ?
C6 C7 1.360(11) . ?
C6 C27 1.471(8) . ?
C7 O11 1.349(9) . ?
C7 C8 1.411(9) . ?
C8 C9 1.347(9) . ?
C9 C10 1.431(8) . ?
C11 C12 1.380(8) . ?
C11 C16 1.391(8) . ?
C12 C13 1.390(7) . ?
C20 O11 1.472(15) . ?
C21 C29 1.352(9) . ?
C21 C22 1.372(8) . ?
C21 C26 1.472(7) . ?
C22 C23 1.387(11) . ?
C22 C31A 1.495(7) . ?
C23 C24 1.429(11) . ?
C24 C25 1.351(9) . ?
C25 C26 1.357(9) . ?
C26 C27 1.392(8) . ?
C27 C28 1.366(9) . ?
C28 C30 1.447(10) . ?
C29 C30 1.362(10) . ?
C31A C36 1.367(10) . ?
C31A C32 1.410(9) . ?
C32 C33 1.407(7) . ?
C33 C34 1.360(8) 7_655 ?
C34 C33 1.360(8) 7_545 ?
C34 C35 1.419(8) . ?
C34 C37 1.493(6) . ?
C35 C36 1.354(9) 7_545 ?
C36 C35 1.354(9) 7_655 ?
C37 O2 1.264(6) 7 ?
C37 O1 1.273(6) . ?
O1 Cu1 1.964(3) . ?
Cu1 O4 1.960(3) 7 ?
Cu1 Cu1 2.6196(11) 7 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 C14 C13 119.5(4) . . ?
C15 C14 C19 119.9(4) . . ?
C13 C14 C19 120.7(4) . . ?
C14 C15 C16 119.4(5) . . ?
O3 C19 O4 126.1(4) . . ?
O3 C19 C14 117.3(4) . . ?
O4 C19 C14 116.6(4) . . ?
C37 O2 Cu1 121.2(3) 7 . ?
C19 O3 Cu1 122.3(3) . . ?
C19 O4 Cu1 121.5(3) . 7 ?
C28 O12 C39 114.0(8) . . ?
C2 C1 C10 119.8(5) . . ?
C2 C1 C11 116.4(5) . . ?
C10 C1 C11 123.7(5) . . ?
C1 C2 C3 120.7(6) . . ?
C4 C3 C2 120.4(6) . . ?
C3 C4 C5 119.8(5) . . ?
C4 C5 C10 120.1(6) . . ?
C4 C5 C6 119.9(5) . . ?
C10 C5 C6 119.9(6) . . ?
C7 C6 C5 119.1(5) . . ?
C7 C6 C27 120.2(6) . . ?
C5 C6 C27 120.7(7) . . ?
O11 C7 C6 115.8(6) . . ?
O11 C7 C8 123.4(7) . . ?
C6 C7 C8 120.6(6) . . ?
C9 C8 C7 121.4(7) . . ?
C8 C9 C10 120.3(5) . . ?
C1 C10 C5 118.9(6) . . ?
C1 C10 C9 122.8(5) . . ?
C5 C10 C9 118.2(5) . . ?
C12 C11 C16 119.6(4) . . ?
C12 C11 C1 120.2(5) . . ?
C16 C11 C1 119.9(5) . . ?
C11 C12 C13 120.0(5) . . ?
C12 C13 C14 121.0(4) . . ?
C11 C16 C15 120.5(5) . . ?
C29 C21 C22 125.2(5) . . ?
C29 C21 C26 115.9(5) . . ?
C22 C21 C26 118.9(5) . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 C31A 123.3(6) . . ?
C23 C22 C31A 117.7(5) . . ?
C22 C23 C24 122.3(6) . . ?
C25 C24 C23 117.1(7) . . ?
C24 C25 C26 123.2(6) . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 C21 118.8(5) . . ?
C27 C26 C21 120.4(5) . . ?
C28 C27 C26 120.8(6) . . ?
C28 C27 C6 116.5(6) . . ?
C26 C27 C6 122.5(6) . . ?
O12 C28 C27 118.9(6) . . ?
O12 C28 C30 121.8(7) . . ?
C27 C28 C30 119.1(6) . . ?
C21 C29 C30 125.0(6) . . ?
C29 C30 C28 118.7(7) . . ?
C36 C31A C32 120.1(5) . . ?
C36 C31A C22 121.4(6) . . ?
C32 C31A C22 118.3(6) . . ?
C33 C32 C31A 118.4(6) . . ?
C34 C33 C32 120.0(5) 7_655 . ?
C33 C34 C35 120.6(5) 7_545 . ?
C33 C34 C37 121.0(5) 7_545 . ?
C35 C34 C37 118.4(5) . . ?
C36 C35 C34 118.8(6) 7_545 . ?
C35 C36 C31A 121.8(6) 7_655 . ?
O2 C37 O1 126.7(4) 7 . ?
O2 C37 C34 117.9(4) 7 . ?
O1 C37 C34 115.3(5) . . ?
C37 O1 Cu1 120.9(3) . . ?
C7 O11 C20 115.3(7) . . ?
O3 Cu1 O2 168.68(14) . . ?
O3 Cu1 O4 89.23(13) . 7 ?
O2 Cu1 O4 88.82(14) . 7 ?
O3 Cu1 O1 89.46(14) . . ?
O2 Cu1 O1 90.29(16) . . ?
O4 Cu1 O1 168.80(14) 7 . ?
O3 Cu1 O5 95.98(14) . . ?
O2 Cu1 O5 95.32(15) . . ?
O4 Cu1 O5 96.52(14) 7 . ?
O1 Cu1 O5 94.68(15) . . ?
O3 Cu1 Cu1 84.26(9) . 7 ?
O2 Cu1 Cu1 84.45(10) . 7 ?
O4 Cu1 Cu1 84.14(9) 7 7 ?
O1 Cu1 Cu1 84.66(10) . 7 ?
O5 Cu1 Cu1 179.30(10) . 7 ?

_refine_diff_density_max         0.944
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.071

_shelxl_version_number           2014/6



