#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:52:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7219039
loop_
_publ_author_name
'Tanaka, K.'
'Yanamoto, D.'
'Yoshimura, K.'
'Anami, T.'
'Urbanczyk-Lipkowska, Z.'
_publ_section_title
;
 Interpenetrated and non-interpenetrated homochiral metal--organic
 frameworks based on
 (R)-2,2′-dihydroxy-1,1′-binaphthyl-5,5′-dibenzoic
 acid
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1291
_journal_paper_doi               10.1039/C4CE02210F
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration known
_chemical_formula_sum            'C208 H241 Cu4 N24 O52'
_chemical_formula_weight         4163.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2014-10-13 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.121(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.7600(9)
_cell_length_b                   25.2630(11)
_cell_length_c                   24.1460(11)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.61
_cell_volume                     12465.6(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.579
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.579
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28035
_diffrn_reflns_point_group_measured_fraction_full 0.428
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         1.612
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      1.03
_exptl_crystal_density_method    'flotation, ZnCl2/H2O'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4378
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.062
_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)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1514
_refine_ls_number_reflns         19321
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1203P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.445
_reflns_Friedel_fraction_full    0.271
_reflns_Friedel_fraction_max     0.470
_reflns_number_gt                15115
_reflns_number_total             19321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce02210f1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7219039--7219040.cif.'
_cod_original_cell_volume        12465.6(12)
_cod_database_code               7219039
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.9496
_shelx_estimated_absorpt_t_max   0.9794
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
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 . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
