#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:56:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180281 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/67/7116748.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_7116748
loop_
_publ_author_name
'Valentina Brega'
'Matthias Zeller'
'Yufan He'
'H. Peter Lu'
'Jeremy K. Klosterman'
_publ_section_title
;
 Multi-responsive metal-organic lantern cages in solution
;
_journal_name_full               Chem.Commun.
_journal_page_first              5077
_journal_paper_doi               10.1039/C5cc00698H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C108 H84 Cu4 N4 O24 S4, 0.56(O)'
_chemical_formula_sum            'C108 H84 Cu4 N4 O24.61 S4'
_chemical_formula_weight         2213.95
_chemical_name_common            MeOCage
_chemical_name_systematic        Cage1
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-12-09 deposited with the CCDC.
2015-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                105.989(4)
_cell_angle_beta                 109.453(4)
_cell_angle_gamma                104.285(5)
_cell_formula_units_Z            1
_cell_length_a                   14.935(5)
_cell_length_b                   16.106(6)
_cell_length_c                   16.995(6)
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0603
_cell_measurement_theta_min      2.2401
_cell_volume                     3437(2)
_computing_cell_refinement       'SAINT V8.30C (Bruker, 2013)'
_computing_data_collection       'Apex2 v2013.4-1 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker, 2013)'
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'
_computing_structure_refinement
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev645 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Bruker AXS APEXII CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40624
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.398
_diffrn_reflns_theta_min         2.092
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2013.4-1 (Bruker, 2013)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_description       block
_exptl_crystal_F_000             1136.5
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         19952
_refine_ls_number_restraints     490
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1162P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11327
_reflns_number_total             19952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc00698h2-6.cif
_cod_data_source_block           14mz035_0m_sq_d
_cod_original_cell_volume        3438(2)
_cod_database_code               7116748
#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   0.800
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6347(2) 0.3176(2) 0.4005(2) 0.0232(7) Uani 1 1 d . . . . .
C2 C 0.6433(3) 0.2780(2) 0.4712(2) 0.0247(7) Uani 1 1 d . . . . .
C3 C 0.6725(3) 0.3342(2) 0.5614(2) 0.0300(8) Uani 1 1 d . . . . .
H3 H 0.6853 0.3988 0.5784 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6828(3) 0.2957(3) 0.6261(3) 0.0400(9) Uani 1 1 d . . . . .
H4 H 0.7023 0.3342 0.6872 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6649(3) 0.2020(2) 0.6025(2) 0.0384(9) Uani 1 1 d . . . . .
H5 H 0.6732 0.1765 0.6474 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6345(3) 0.1444(2) 0.5118(3) 0.0332(8) Uani 1 1 d . . . . .
C7 C 0.6245(3) 0.1824(2) 0.4471(2) 0.0299(8) Uani 1 1 d . . . . .
H7 H 0.6049 0.1438 0.3860 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6193(3) 0.0477(3) 0.4876(3) 0.0382(9) Uani 1 1 d . . . . .
C9 C 0.6055(3) -0.0333(2) 0.4660(2) 0.0374(9) Uani 1 1 d D . . . .
C10 C 0.5858(3) -0.13105(18) 0.44170(18) 0.0326(8) Uani 1 1 d D . . . .
C11 C 0.6019(3) -0.16673(18) 0.50796(17) 0.0317(8) Uani 1 1 d D . . . .
H11 H 0.6253 -0.1264 0.5693 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5845(3) -0.26054(17) 0.48648(17) 0.0286(7) Uani 1 1 d D . . . .
O5 O 0.6025(2) -0.28867(14) 0.55775(14) 0.0364(6) Uani 1 1 d D . . . .
C25 C 0.5722(3) -0.3858(2) 0.5360(2) 0.0321(8) Uani 1 1 d D . . . .
H25A H 0.4989 -0.4167 0.4952 0.048 Uiso 1 1 calc R U . . .
H25B H 0.5853 -0.3974 0.5917 0.048 Uiso 1 1 calc R U . . .
H25C H 0.6113 -0.4106 0.5061 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5492(3) -0.31878(19) 0.39605(17) 0.0269(7) Uani 1 1 d D . . . .
H13 H 0.5369 -0.3832 0.3805 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5316(3) -0.28416(19) 0.32771(18) 0.0299(7) Uani 1 1 d D . . . .
C15 C 0.5495(3) -0.18986(19) 0.34922(18) 0.0324(8) Uani 1 1 d D . . . .
N1 N 0.5326(3) -0.1546(2) 0.2824(2) 0.0534(10) Uani 1 1 d D . . . .
H1A H 0.5102 -0.1919 0.2254 0.064 Uiso 1 1 calc R U . . .
H1B H 0.5442 -0.0949 0.2968 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4917(3) -0.3473(2) 0.23442(19) 0.0350(8) Uani 1 1 d D . . . .
C17 C 0.4559(3) -0.3996(3) 0.1580(2) 0.0353(8) Uani 1 1 d . . . . .
C18 C 0.4108(3) -0.4635(2) 0.0645(2) 0.0323(8) Uani 1 1 d . . . . .
C19 C 0.3656(3) -0.5606(3) 0.0398(3) 0.0432(10) Uani 1 1 d . . . . .
H19 H 0.3639 -0.5849 0.0845 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3233(4) -0.6201(3) -0.0518(3) 0.0493(11) Uani 1 1 d . . . . .
H20 H 0.2926 -0.6854 -0.0692 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3256(3) -0.5853(3) -0.1176(3) 0.0392(9) Uani 1 1 d . . . . .
H21 H 0.2978 -0.6266 -0.1793 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3690(3) -0.4895(2) -0.0928(2) 0.0269(7) Uani 1 1 d . . . . .
C23 C 0.4123(3) -0.4299(2) -0.0018(2) 0.0297(8) Uani 1 1 d . . . . .
H23 H 0.4436 -0.3648 0.0150 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3714(3) -0.4506(2) -0.1634(2) 0.0278(7) Uani 1 1 d . . . . .
C26 C 0.8081(3) 0.3884(2) 0.3081(2) 0.0277(7) Uani 1 1 d . . . . .
C27 C 0.9170(3) 0.3966(2) 0.3286(2) 0.0300(8) Uani 1 1 d . . . . .
C28 C 0.9988(3) 0.4768(2) 0.3963(2) 0.0303(8) Uani 1 1 d . . . . .
H28 H 0.9857 0.5274 0.4282 0.036 Uiso 1 1 calc R U . . .
C29 C 1.0991(3) 0.4835(3) 0.4175(2) 0.0348(8) Uani 1 1 d . . . . .
H29 H 1.1544 0.5390 0.4623 0.042 Uiso 1 1 calc R U . . .
C30 C 1.1180(3) 0.4084(3) 0.3727(2) 0.0375(9) Uani 1 1 d . . . . .
H30 H 1.1866 0.4121 0.3885 0.045 Uiso 1 1 calc R U . . .
C31 C 1.0370(3) 0.3270(3) 0.3044(3) 0.0393(9) Uani 1 1 d . . . . .
C32 C 0.9364(3) 0.3219(3) 0.2828(2) 0.0337(8) Uani 1 1 d . . . . .
H32 H 0.8810 0.2673 0.2366 0.040 Uiso 1 1 calc R U . . .
C33 C 1.0570(3) 0.2479(3) 0.2637(3) 0.0462(8) Uani 1 1 d . U . . .
C42 C 0.9178(3) -0.2056(3) -0.0363(3) 0.0474(8) Uani 1 1 d . U . . .
C43 C 0.8379(3) -0.2881(2) -0.1099(2) 0.0344(8) Uani 1 1 d . . . . .
C44 C 0.8582(3) -0.3660(3) -0.1473(3) 0.0405(10) Uani 1 1 d . . . . .
H44 H 0.9261 -0.3647 -0.1239 0.049 Uiso 1 1 calc R U . . .
C45 C 0.7801(3) -0.4454(2) -0.2184(3) 0.0385(9) Uani 1 1 d . . . . .
H45 H 0.7947 -0.4979 -0.2438 0.046 Uiso 1 1 calc R U . . .
C46 C 0.6803(3) -0.4480(2) -0.2523(2) 0.0288(7) Uani 1 1 d . . . . .
H46 H 0.6266 -0.5026 -0.3003 0.035 Uiso 1 1 calc R U . . .
C47 C 0.6593(3) -0.3712(2) -0.2161(2) 0.0259(7) Uani 1 1 d . . . . .
C48 C 0.7396(3) -0.2910(2) -0.1458(2) 0.0322(8) Uani 1 1 d . . . . .
H48 H 0.7257 -0.2374 -0.1224 0.039 Uiso 1 1 calc R U . . .
C49 C 0.5511(3) -0.3752(2) -0.2469(2) 0.0243(7) Uani 1 1 d . . . . .
C34A C 1.0788(3) 0.1830(2) 0.2352(3) 0.0452(7) Uani 0.292(3) 1 d D U P A 1
C35A C 1.1075(2) 0.1072(2) 0.1994(2) 0.0441(6) Uani 0.292(3) 1 d D U P A 1
C36A C 1.2061(2) 0.1121(2) 0.2418(2) 0.0443(7) Uani 0.292(3) 1 d D U P A 1
H36A H 1.2557 0.1675 0.2917 0.053 Uiso 0.292(3) 1 calc R U P A 1
C37A C 1.2341(2) 0.0374(2) 0.2129(3) 0.0458(7) Uani 0.292(3) 1 d D U P A 1
O10A O 1.3345(2) 0.0500(3) 0.2602(4) 0.0473(8) Uani 0.292(3) 1 d D U P A 1
C50A C 1.4102(4) 0.1165(8) 0.2529(9) 0.0466(17) Uani 0.292(3) 1 d D U P A 1
H50A H 1.4524 0.0868 0.2319 0.070 Uiso 0.292(3) 1 calc R U P A 1
H50B H 1.4535 0.1676 0.3124 0.070 Uiso 0.292(3) 1 calc R U P A 1
H50C H 1.3769 0.1410 0.2095 0.070 Uiso 0.292(3) 1 calc R U P A 1
C38A C 1.1603(3) -0.0433(3) 0.1396(5) 0.0460(8) Uani 0.292(3) 1 d D U P A 1
H38A H 1.1786 -0.0949 0.1192 0.055 Uiso 0.292(3) 1 calc R U P A 1
C39A C 1.0599(3) -0.0497(3) 0.0955(5) 0.0469(7) Uani 0.292(3) 1 d D U P A 1
C40A C 1.0317(3) 0.0253(3) 0.1245(3) 0.0461(7) Uani 0.292(3) 1 d D U P A 1
N2A N 0.9326(3) 0.0200(4) 0.0817(5) 0.0490(14) Uani 0.292(3) 1 d D U P A 1
H2A1 H 0.8865 -0.0312 0.0354 0.059 Uiso 0.292(3) 1 calc R U P A 1
H2A2 H 0.9158 0.0678 0.1007 0.059 Uiso 0.292(3) 1 calc R U P A 1
C41A C 0.9836(3) -0.1372(2) 0.0248(3) 0.0489(7) Uani 0.292(3) 1 d D U P A 1
C34B C 1.0788(3) 0.1830(2) 0.2352(3) 0.0452(7) Uani 0.453(3) 1 d D . P A 2
C35B C 1.1063(3) 0.1054(3) 0.2021(6) 0.0441(6) Uani 0.453(3) 1 d D . P A 2
C36B C 1.2072(3) 0.1139(3) 0.2376(7) 0.0443(7) Uani 0.453(3) 1 d D . P A 2
H36B H 1.2586 0.1726 0.2804 0.053 Uiso 0.453(3) 1 calc R U P A 2
C37B C 1.2348(3) 0.0382(3) 0.2117(5) 0.0458(7) Uani 0.453(3) 1 d D U P A 2
O10B O 1.3336(3) 0.0498(3) 0.2630(5) 0.0473(8) Uani 0.453(3) 1 d D U P A 2
C50B C 1.3550(5) -0.0318(4) 0.2594(7) 0.0463(16) Uani 0.453(3) 1 d D U P A 2
H50D H 1.3045 -0.0738 0.2698 0.069 Uiso 0.453(3) 1 calc R U P A 2
H50E H 1.4237 -0.0150 0.3063 0.069 Uiso 0.453(3) 1 calc R U P A 2
H50F H 1.3517 -0.0632 0.1996 0.069 Uiso 0.453(3) 1 calc R U P A 2
C38B C 1.1598(3) -0.0445(4) 0.1420(6) 0.0460(8) Uani 0.453(3) 1 d D . P A 2
H38B H 1.1778 -0.0966 0.1226 0.055 Uiso 0.453(3) 1 calc R U P A 2
C39B C 1.0584(3) -0.0522(4) 0.1001(6) 0.0469(7) Uani 0.453(3) 1 d D . P A 2
C40B C 1.0285(2) 0.0200(3) 0.1341(5) 0.0461(7) Uani 0.453(3) 1 d D . P A 2
N2B N 0.9261(2) 0.0066(4) 0.1066(7) 0.0490(14) Uani 0.453(3) 1 d D . P A 2
H2B1 H 0.8788 -0.0480 0.0671 0.059 Uiso 0.453(3) 1 calc R U P A 2
H2B2 H 0.9081 0.0527 0.1286 0.059 Uiso 0.453(3) 1 calc R U P A 2
C41B C 0.9836(3) -0.1372(2) 0.0248(3) 0.0489(7) Uani 0.453(3) 1 d D . P A 2
C34C C 1.0788(3) 0.1830(2) 0.2352(3) 0.0452(7) Uani 0.145(3) 1 d D . P A 3
C35C C 1.1070(3) 0.1070(6) 0.1988(10) 0.0441(6) Uani 0.145(3) 1 d D . P A 3
C36C C 1.2087(4) 0.1174(9) 0.2311(15) 0.0443(7) Uani 0.145(3) 1 d D . P A 3
H36C H 1.2587 0.1730 0.2805 0.053 Uiso 0.145(3) 1 calc R U P A 3
C37C C 1.2388(3) 0.0480(6) 0.1924(11) 0.0458(7) Uani 0.145(3) 1 d D U P A 3
O10C O 1.3425(2) 0.0705(6) 0.2212(11) 0.0473(8) Uani 0.145(3) 1 d D U P A 3
C50C C 1.3750(6) 0.0033(13) 0.178(2) 0.088(11) Uani 0.145(3) 1 d D U P A 3
H50H H 1.3425 -0.0566 0.1796 0.132 Uiso 0.145(3) 1 calc R U P A 3
H50I H 1.4496 0.0235 0.2094 0.132 Uiso 0.145(3) 1 calc R U P A 3
H50J H 1.3554 -0.0037 0.1147 0.132 Uiso 0.145(3) 1 calc R U P A 3
C38C C 1.1635(3) -0.0360(7) 0.1252(15) 0.0460(8) Uani 0.145(3) 1 d D . P A 3
H38C H 1.1827 -0.0859 0.1017 0.055 Uiso 0.145(3) 1 calc R U P A 3
C39C C 1.0600(3) -0.0480(5) 0.0919(11) 0.0469(7) Uani 0.145(3) 1 d D . P A 3
C40C C 1.0310(3) 0.0259(4) 0.1229(7) 0.0461(7) Uani 0.145(3) 1 d D . P A 3
N2C N 0.9363(8) 0.0257(8) 0.0735(12) 0.0490(14) Uani 0.145(3) 1 d D . P A 3
H2C1 H 0.8935 -0.0215 0.0219 0.059 Uiso 0.145(3) 1 calc R U P A 3
H2C2 H 0.9187 0.0727 0.0937 0.059 Uiso 0.145(3) 1 calc R U P A 3
C41C C 0.9836(3) -0.1372(2) 0.0248(3) 0.0489(7) Uani 0.145(3) 1 d D . P A 3
C34D C 1.0788(3) 0.1830(2) 0.2352(3) 0.0452(7) Uani 0.110(3) 1 d D . P A 4
C35D C 1.1053(4) 0.1042(5) 0.2037(9) 0.0441(6) Uani 0.110(3) 1 d D . P A 4
C36D C 1.2023(5) 0.1070(6) 0.2494(13) 0.0443(7) Uani 0.110(3) 1 d D . P A 4
H36D H 1.2545 0.1644 0.2941 0.053 Uiso 0.110(3) 1 calc R U P A 4
C37D C 1.2247(6) 0.0271(5) 0.2308(8) 0.0458(7) Uani 0.110(3) 1 d D U P A 4
O10D O 1.3108(9) 0.0300(8) 0.2966(8) 0.0473(8) Uani 0.110(3) 1 d D U P A 4
C50D C 1.3680(13) -0.0192(17) 0.2671(17) 0.0463(16) Uani 0.110(3) 1 d D U P A 4
H50L H 1.3380 -0.0847 0.2573 0.069 Uiso 0.110(3) 1 calc R U P A 4
H50M H 1.4390 0.0081 0.3134 0.069 Uiso 0.110(3) 1 calc R U P A 4
H50N H 1.3664 -0.0151 0.2102 0.069 Uiso 0.110(3) 1 calc R U P A 4
C38D C 1.1525(8) -0.0523(7) 0.1550(12) 0.0460(8) Uani 0.110(3) 1 d D . P A 4
H38D H 1.1700 -0.1049 0.1366 0.055 Uiso 0.110(3) 1 calc R U P A 4
C39D C 1.0549(6) -0.0557(6) 0.1057(8) 0.0469(7) Uani 0.110(3) 1 d D . P A 4
C40D C 1.0275(4) 0.0203(5) 0.1330(8) 0.0461(7) Uani 0.110(3) 1 d D . P A 4
N2D N 0.9262(6) 0.0116(12) 0.098(3) 0.0490(14) Uani 0.110(3) 1 d D . P A 4
H2D1 H 0.8781 -0.0424 0.0584 0.059 Uiso 0.110(3) 1 calc R U P A 4
H2D2 H 0.9098 0.0601 0.1160 0.059 Uiso 0.110(3) 1 calc R U P A 4
C41D C 0.9836(3) -0.1372(2) 0.0248(3) 0.0489(7) Uani 0.110(3) 1 d D . P A 4
O1 O 0.6105(2) 0.26156(16) 0.32165(16) 0.0337(6) Uani 1 1 d . . . . .
O2 O 0.65659(18) 0.40501(15) 0.42612(15) 0.0261(5) Uani 1 1 d . . . . .
O3 O 0.4073(2) -0.36282(16) -0.13561(15) 0.0338(6) Uani 1 1 d . . . . .
O4 O 0.3362(2) -0.50729(16) -0.24364(16) 0.0342(6) Uani 1 1 d . . . . .
O6 O 0.79745(19) 0.45532(17) 0.35848(16) 0.0319(6) Uani 1 1 d . . . . .
O7 O 0.73779(19) 0.31619(17) 0.24358(16) 0.0339(6) Uani 1 1 d . . . . .
O8 O 0.53818(19) -0.30305(16) -0.20808(17) 0.0313(6) Uani 1 1 d . . . . .
O9 O 0.48053(18) -0.45096(15) -0.30624(15) 0.0285(5) Uani 1 1 d . . . . .
O11 O 0.5413(2) 0.16252(19) 0.1149(2) 0.0512(8) Uani 1 1 d D U . . .
O12 O 0.73505(19) 0.60830(15) 0.44204(16) 0.0313(6) Uani 1 1 d D . . . .
S2A S 0.78791(13) 0.68647(9) 0.41817(10) 0.0425(4) Uani 0.690(2) 1 d D . P B 1
C53A C 0.9054(6) 0.6755(5) 0.4240(7) 0.073(3) Uani 0.690(2) 1 d D . P B 1
H53A H 0.8913 0.6147 0.3795 0.110 Uiso 0.690(2) 1 calc R U P B 1
H53B H 0.9467 0.6809 0.4850 0.110 Uiso 0.690(2) 1 calc R U P B 1
H53C H 0.9430 0.7250 0.4109 0.110 Uiso 0.690(2) 1 calc R U P B 1
C54A C 0.8443(18) 0.7865(9) 0.5212(11) 0.063(3) Uani 0.690(2) 1 d D U P B 1
H54A H 0.8847 0.8396 0.5141 0.094 Uiso 0.690(2) 1 calc R U P B 1
H54B H 0.8888 0.7744 0.5702 0.094 Uiso 0.690(2) 1 calc R U P B 1
H54C H 0.7903 0.8008 0.5360 0.094 Uiso 0.690(2) 1 calc R U P B 1
S2B S 0.8355(3) 0.6771(2) 0.4692(2) 0.0425(4) Uani 0.310(2) 1 d D . P B 2
C53B C 0.8207(14) 0.7086(16) 0.3737(12) 0.100(8) Uani 0.310(2) 1 d D . P B 2
H53D H 0.7730 0.6542 0.3177 0.150 Uiso 0.310(2) 1 calc R U P B 2
H53E H 0.8873 0.7302 0.3723 0.150 Uiso 0.310(2) 1 calc R U P B 2
H53F H 0.7937 0.7585 0.3788 0.150 Uiso 0.310(2) 1 calc R U P B 2
C54B C 0.833(5) 0.785(2) 0.535(3) 0.063(3) Uani 0.310(2) 1 d D . P B 2
H54D H 0.9034 0.8300 0.5720 0.094 Uiso 0.310(2) 1 calc R U P B 2
H54E H 0.8004 0.7735 0.5741 0.094 Uiso 0.310(2) 1 calc R U P B 2
H54F H 0.7945 0.8087 0.4939 0.094 Uiso 0.310(2) 1 calc R U P B 2
S1A S 0.45255(15) 0.09946(11) 0.02973(11) 0.0585(5) Uani 0.723(2) 1 d D U P C 1
C51A C 0.3919(6) 0.1723(6) -0.0155(5) 0.083(3) Uani 0.723(2) 1 d D U P C 1
H51A H 0.4370 0.2106 -0.0334 0.124 Uiso 0.723(2) 1 calc R U P C 1
H51B H 0.3795 0.2129 0.0311 0.124 Uiso 0.723(2) 1 calc R U P C 1
H51C H 0.3267 0.1326 -0.0685 0.124 Uiso 0.723(2) 1 calc R U P C 1
C52A C 0.3575(7) 0.0687(8) 0.0700(8) 0.116(4) Uani 0.723(2) 1 d D U P C 1
H52A H 0.2996 0.0126 0.0229 0.174 Uiso 0.723(2) 1 calc R U P C 1
H52B H 0.3337 0.1200 0.0845 0.174 Uiso 0.723(2) 1 calc R U P C 1
H52C H 0.3872 0.0568 0.1246 0.174 Uiso 0.723(2) 1 calc R U P C 1
S1B S 0.4563(7) 0.0776(5) 0.0733(6) 0.0585(5) Uani 0.151(2) 1 d D U P C 2
C51B C 0.368(3) 0.121(3) 0.015(2) 0.083(3) Uani 0.151(2) 1 d D U P C 2
H51D H 0.3360 0.0831 -0.0503 0.124 Uiso 0.151(2) 1 calc R U P C 2
H51E H 0.4044 0.1858 0.0259 0.124 Uiso 0.151(2) 1 calc R U P C 2
H51F H 0.3150 0.1185 0.0371 0.124 Uiso 0.151(2) 1 calc R U P C 2
C52B C 0.399(4) 0.075(5) 0.152(3) 0.16(2) Uani 0.151(2) 1 d D U P C 2
H52D H 0.4378 0.0551 0.1974 0.234 Uiso 0.151(2) 1 calc R U P C 2
H52E H 0.3281 0.0305 0.1185 0.234 Uiso 0.151(2) 1 calc R U P C 2
H52F H 0.4011 0.1369 0.1816 0.234 Uiso 0.151(2) 1 calc R U P C 2
S1C S 0.4461(8) 0.1486(7) 0.0296(6) 0.0585(5) Uani 0.126(2) 1 d D U P C 3
C51C C 0.535(2) 0.1377(19) -0.017(2) 0.054(7) Uani 0.126(2) 1 d D U P C 3
H51H H 0.4981 0.1040 -0.0834 0.080 Uiso 0.126(2) 1 calc R U P C 3
H51I H 0.5741 0.1033 0.0084 0.080 Uiso 0.126(2) 1 calc R U P C 3
H51J H 0.5823 0.1998 -0.0033 0.080 Uiso 0.126(2) 1 calc R U P C 3
C52C C 0.366(2) 0.0268(14) -0.024(2) 0.060(9) Uani 0.126(2) 1 d D U P C 3
H52H H 0.2953 0.0193 -0.0588 0.090 Uiso 0.126(2) 1 calc R U P C 3
H52I H 0.3685 0.0014 0.0226 0.090 Uiso 0.126(2) 1 calc R U P C 3
H52J H 0.3904 -0.0064 -0.0646 0.090 Uiso 0.126(2) 1 calc R U P C 3
O13 O 0.5626(9) 0.1818(8) -0.0927(8) 0.053(4) Uiso 0.282(11) 1 d . . P D 1
Cu1 Cu 0.59475(3) 0.29806(3) 0.21772(2) 0.02419(12) Uani 1 1 d . . . . .
Cu2 Cu 0.66493(3) 0.46739(3) 0.34329(2) 0.02335(12) 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'
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'
S S 0.1246 0.1234 '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'
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
O1 C1 O2 126.2(3) . .
O1 C1 C2 116.6(3) . .
O2 C1 C2 117.1(3) . .
C3 C2 C7 119.2(3) . .
C3 C2 C1 121.5(3) . .
C7 C2 C1 119.3(3) . .
C4 C3 C2 120.1(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 120.7(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 119.8(3) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C7 C6 C5 119.7(3) . .
C7 C6 C8 120.2(3) . .
C5 C6 C8 120.0(3) . .
C6 C7 C2 120.5(3) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C9 C8 C6 179.0(5) . .
C8 C9 C10 177.6(4) . .
C11 C10 C15 120.8(2) . .
C11 C10 C9 119.8(2) . .
C15 C10 C9 119.4(2) . .
C10 C11 C12 121.0(2) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
O5 C12 C11 116.1(2) . .
O5 C12 C13 125.2(2) . .
C11 C12 C13 118.7(2) . .
C12 O5 C25 117.0(2) . .
O5 C25 H25A 109.5 . .
O5 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O5 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C12 C13 C14 121.2(2) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 120.2(2) . .
C15 C14 C16 120.3(2) . .
C13 C14 C16 119.5(2) . .
N1 C15 C14 120.8(2) . .
N1 C15 C10 121.1(2) . .
C14 C15 C10 118.1(2) . .
C15 N1 H1A 120.0 . .
C15 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C17 C16 C14 177.8(4) . .
C16 C17 C18 179.3(4) . .
C23 C18 C19 119.5(3) . .
C23 C18 C17 119.8(3) . .
C19 C18 C17 120.7(3) . .
C20 C19 C18 118.7(3) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
C21 C20 C19 121.1(4) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 119.8(3) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 119.6(3) . .
C23 C22 C24 120.0(3) . .
C21 C22 C24 120.4(3) . .
C18 C23 C22 121.4(3) . .
C18 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
O4 C24 O3 126.2(3) . .
O4 C24 C22 117.6(3) . .
O3 C24 C22 116.1(3) . .
O6 C26 O7 126.8(3) . .
O6 C26 C27 115.8(3) . .
O7 C26 C27 117.4(3) . .
C32 C27 C28 119.5(3) . .
C32 C27 C26 119.9(3) . .
C28 C27 C26 120.6(3) . .
C29 C28 C27 120.8(3) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 119.4(3) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C31 120.8(4) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C32 C31 C30 119.0(3) . .
C32 C31 C33 120.5(4) . .
C30 C31 C33 120.3(4) . .
C27 C32 C31 120.3(3) . .
C27 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C34A C33 C31 175.6(5) . .
C41A C42 C43 179.7(5) . .
C48 C43 C44 118.7(3) . .
C48 C43 C42 120.1(3) . .
C44 C43 C42 121.2(4) . .
C45 C44 C43 120.6(4) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C44 C45 C46 120.0(3) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 119.9(3) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C48 119.2(3) . .
C46 C47 C49 120.6(3) . .
C48 C47 C49 120.0(3) . .
C43 C48 C47 121.6(3) . .
C43 C48 H48 119.2 . .
C47 C48 H48 119.2 . .
O9 C49 O8 125.4(3) . .
O9 C49 C47 117.8(3) . .
O8 C49 C47 116.7(3) . .
C33 C34A C35A 177.5(5) . .
C36A C35A C40A 120.8(2) . .
C36A C35A C34A 119.7(2) . .
C40A C35A C34A 119.3(2) . .
C35A C36A C37A 121.0(2) . .
C35A C36A H36A 119.5 . .
C37A C36A H36A 119.5 . .
O10A C37A C36A 116.1(2) . .
O10A C37A C38A 125.3(2) . .
C36A C37A C38A 118.6(2) . .
C37A O10A C50A 117.1(3) . .
O10A C50A H50A 109.5 . .
O10A C50A H50B 109.5 . .
H50A C50A H50B 109.5 . .
O10A C50A H50C 109.5 . .
H50A C50A H50C 109.5 . .
H50B C50A H50C 109.5 . .
C37A C38A C39A 121.3(3) . .
C37A C38A H38A 119.4 . .
C39A C38A H38A 119.4 . .
C40A C39A C38A 120.2(2) . .
C40A C39A C41A 120.1(3) . .
C38A C39A C41A 119.5(3) . .
N2A C40A C39A 120.9(3) . .
N2A C40A C35A 121.0(3) . .
C39A C40A C35A 118.1(2) . .
C40A N2A H2A1 120.0 . .
C40A N2A H2A2 120.0 . .
H2A1 N2A H2A2 120.0 . .
C42 C41A C39A 175.4(5) . .
C36B C35B C40B 120.7(2) . .
C35B C36B C37B 121.0(2) . .
C35B C36B H36B 119.5 . .
C37B C36B H36B 119.5 . .
O10B C37B C36B 116.0(2) . .
O10B C37B C38B 125.4(2) . .
C36B C37B C38B 118.5(2) . .
C37B O10B C50B 117.3(2) . .
O10B C50B H50D 109.5 . .
O10B C50B H50E 109.5 . .
H50D C50B H50E 109.5 . .
O10B C50B H50F 109.5 . .
H50D C50B H50F 109.5 . .
H50E C50B H50F 109.5 . .
C37B C38B C39B 121.1(3) . .
C37B C38B H38B 119.4 . .
C39B C38B H38B 119.4 . .
C40B C39B C38B 120.0(2) . .
N2B C40B C39B 120.8(3) . .
N2B C40B C35B 121.2(3) . .
C39B C40B C35B 117.9(2) . .
C40B N2B H2B1 120.0 . .
C40B N2B H2B2 120.0 . .
H2B1 N2B H2B2 120.0 . .
C36C C35C C40C 120.6(3) . .
C35C C36C C37C 121.0(2) . .
C35C C36C H36C 119.5 . .
C37C C36C H36C 119.5 . .
O10C C37C C36C 116.1(2) . .
O10C C37C C38C 125.2(3) . .
C36C C37C C38C 118.5(3) . .
C37C O10C C50C 117.2(3) . .
O10C C50C H50H 109.5 . .
O10C C50C H50I 109.5 . .
H50H C50C H50I 109.5 . .
O10C C50C H50J 109.5 . .
H50H C50C H50J 109.5 . .
H50I C50C H50J 109.5 . .
C37C C38C C39C 121.1(3) . .
C37C C38C H38C 119.5 . .
C39C C38C H38C 119.5 . .
C40C C39C C38C 120.1(3) . .
N2C C40C C39C 120.7(3) . .
N2C C40C C35C 120.8(3) . .
C39C C40C C35C 117.8(3) . .
C40C N2C H2C1 120.0 . .
C40C N2C H2C2 120.0 . .
H2C1 N2C H2C2 120.0 . .
C36D C35D C40D 120.6(2) . .
C35D C36D C37D 120.9(2) . .
C35D C36D H36D 119.6 . .
C37D C36D H36D 119.6 . .
O10D C37D C36D 115.9(2) . .
O10D C37D C38D 125.1(3) . .
C36D C37D C38D 118.3(3) . .
C37D O10D C50D 117.1(3) . .
O10D C50D H50L 109.5 . .
O10D C50D H50M 109.5 . .
H50L C50D H50M 109.5 . .
O10D C50D H50N 109.5 . .
H50L C50D H50N 109.5 . .
H50M C50D H50N 109.5 . .
C37D C38D C39D 121.0(3) . .
C37D C38D H38D 119.5 . .
C39D C38D H38D 119.5 . .
C40D C39D C38D 120.1(2) . .
N2D C40D C39D 120.8(3) . .
N2D C40D C35D 121.0(3) . .
C39D C40D C35D 117.9(3) . .
C40D N2D H2D1 120.0 . .
C40D N2D H2D2 120.0 . .
H2D1 N2D H2D2 120.0 . .
C1 O1 Cu1 123.7(2) . .
C1 O2 Cu2 120.8(2) . .
C24 O3 Cu1 122.7(2) . 2_655
C24 O4 Cu2 122.5(2) . 2_655
C26 O6 Cu2 124.8(2) . .
C26 O7 Cu1 119.5(2) . .
C49 O8 Cu1 124.5(2) . 2_655
C49 O9 Cu2 121.1(2) . 2_655
S1B O11 Cu1 138.8(4) . .
S1A O11 Cu1 139.6(2) . .
S1C O11 Cu1 110.1(4) . .
S2B O12 Cu2 128.1(2) . .
S2A O12 Cu2 119.01(15) . .
O12 S2A C54A 103.4(7) . .
O12 S2A C53A 106.3(3) . .
C54A S2A C53A 95.5(8) . .
S2A C53A H53A 109.5 . .
S2A C53A H53B 109.5 . .
H53A C53A H53B 109.5 . .
S2A C53A H53C 109.5 . .
H53A C53A H53C 109.5 . .
H53B C53A H53C 109.5 . .
S2A C54A H54A 109.5 . .
S2A C54A H54B 109.5 . .
H54A C54A H54B 109.5 . .
S2A C54A H54C 109.5 . .
H54A C54A H54C 109.5 . .
H54B C54A H54C 109.5 . .
O12 S2B C53B 103.9(6) . .
O12 S2B C54B 104.1(19) . .
C53B S2B C54B 92.5(14) . .
S2B C53B H53D 109.5 . .
S2B C53B H53E 109.5 . .
H53D C53B H53E 109.5 . .
S2B C53B H53F 109.5 . .
H53D C53B H53F 109.5 . .
H53E C53B H53F 109.5 . .
S2B C54B H54D 109.5 . .
S2B C54B H54E 109.5 . .
H54D C54B H54E 109.5 . .
S2B C54B H54F 109.5 . .
H54D C54B H54F 109.5 . .
H54E C54B H54F 109.5 . .
O11 S1A C52A 100.8(4) . .
O11 S1A C51A 106.4(3) . .
C52A S1A C51A 90.1(5) . .
S1A C51A H51A 109.5 . .
S1A C51A H51B 109.5 . .
H51A C51A H51B 109.5 . .
S1A C51A H51C 109.5 . .
H51A C51A H51C 109.5 . .
H51B C51A H51C 109.5 . .
S1A C52A H52A 109.5 . .
S1A C52A H52B 109.5 . .
H52A C52A H52B 109.5 . .
S1A C52A H52C 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
O11 S1B C51B 95.0(16) . .
O11 S1B C52B 107(2) . .
C51B S1B C52B 91.1(15) . .
S1B C51B H51D 109.5 . .
S1B C51B H51E 109.5 . .
H51D C51B H51E 109.5 . .
S1B C51B H51F 109.5 . .
H51D C51B H51F 109.5 . .
H51E C51B H51F 109.5 . .
S1B C52B H52D 109.5 . .
S1B C52B H52E 109.5 . .
H52D C52B H52E 109.5 . .
S1B C52B H52F 109.5 . .
H52D C52B H52F 109.5 . .
H52E C52B H52F 109.5 . .
O11 S1C C51C 78.9(14) . .
O11 S1C C52C 107.7(11) . .
C51C S1C C52C 95.7(13) . .
S1C C51C H51H 109.5 . .
S1C C51C H51I 109.5 . .
H51H C51C H51I 109.5 . .
S1C C51C H51J 109.5 . .
H51H C51C H51J 109.5 . .
H51I C51C H51J 109.5 . .
S1C C52C H52H 109.5 . .
S1C C52C H52I 109.5 . .
H52H C52C H52I 109.5 . .
S1C C52C H52J 109.5 . .
H52H C52C H52J 109.5 . .
H52I C52C H52J 109.5 . .
O3 Cu1 O7 89.09(11) 2_655 .
O3 Cu1 O8 89.41(11) 2_655 2_655
O7 Cu1 O8 169.63(10) . 2_655
O3 Cu1 O1 167.03(9) 2_655 .
O7 Cu1 O1 89.42(11) . .
O8 Cu1 O1 89.74(11) 2_655 .
O3 Cu1 O11 94.80(12) 2_655 .
O7 Cu1 O11 91.89(11) . .
O8 Cu1 O11 98.46(11) 2_655 .
O1 Cu1 O11 98.13(12) . .
O3 Cu1 Cu2 84.12(7) 2_655 .
O7 Cu1 Cu2 86.82(7) . .
O8 Cu1 Cu2 82.82(7) 2_655 .
O1 Cu1 Cu2 82.93(7) . .
O11 Cu1 Cu2 178.32(10) . .
O2 Cu2 O4 169.73(9) . 2_655
O2 Cu2 O6 89.61(10) . .
O4 Cu2 O6 88.96(11) 2_655 .
O2 Cu2 O9 89.64(10) . 2_655
O4 Cu2 O9 89.46(11) 2_655 2_655
O6 Cu2 O9 166.98(9) . 2_655
O2 Cu2 O12 97.58(9) . .
O4 Cu2 O12 92.66(10) 2_655 .
O6 Cu2 O12 93.53(10) . .
O9 Cu2 O12 99.46(9) 2_655 .
O2 Cu2 Cu1 85.65(7) . .
O4 Cu2 Cu1 84.08(7) 2_655 .
O6 Cu2 Cu1 81.60(7) . .
O9 Cu2 Cu1 85.38(6) 2_655 .
O12 Cu2 Cu1 174.16(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.261(4) .
C1 O2 1.272(4) .
C1 C2 1.493(4) .
C2 C3 1.399(5) .
C2 C7 1.406(4) .
C3 C4 1.387(5) .
C3 H3 0.9500 .
C4 C5 1.381(5) .
C4 H4 0.9500 .
C5 C6 1.408(5) .
C5 H5 0.9500 .
C6 C7 1.382(5) .
C6 C8 1.434(5) .
C7 H7 0.9500 .
C8 C9 1.197(4) .
C9 C10 1.439(4) .
C10 C11 1.379(3) .
C10 C15 1.421(3) .
C11 C12 1.387(3) .
C11 H11 0.9500 .
C12 O5 1.375(3) .
C12 C13 1.394(3) .
O5 C25 1.418(3) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C13 C14 1.398(4) .
C13 H13 0.9500 .
C14 C15 1.393(4) .
C14 C16 1.445(4) .
C15 N1 1.382(3) .
N1 H1A 0.8800 .
N1 H1B 0.8800 .
C16 C17 1.180(5) .
C17 C18 1.444(5) .
C18 C23 1.381(5) .
C18 C19 1.417(5) .
C19 C20 1.403(6) .
C19 H19 0.9500 .
C20 C21 1.388(5) .
C20 H20 0.9500 .
C21 C22 1.395(5) .
C21 H21 0.9500 .
C22 C23 1.393(4) .
C22 C24 1.504(5) .
C23 H23 0.9500 .
C24 O4 1.253(4) .
C24 O3 1.264(4) .
C26 O6 1.260(4) .
C26 O7 1.260(4) .
C26 C27 1.508(5) .
C27 C32 1.395(5) .
C27 C28 1.397(5) .
C28 C29 1.387(5) .
C28 H28 0.9500 .
C29 C30 1.387(5) .
C29 H29 0.9500 .
C30 C31 1.405(5) .
C30 H30 0.9500 .
C31 C32 1.398(5) .
C31 C33 1.426(5) .
C32 H32 0.9500 .
C33 C34A 1.194(5) .
C42 C41A 1.189(5) .
C42 C43 1.437(5) .
C43 C48 1.371(5) .
C43 C44 1.395(5) .
C44 C45 1.390(5) .
C44 H44 0.9500 .
C45 C46 1.392(5) .
C45 H45 0.9500 .
C46 C47 1.381(4) .
C46 H46 0.9500 .
C47 C48 1.401(4) .
C47 C49 1.503(5) .
C48 H48 0.9500 .
C49 O9 1.263(4) .
C49 O8 1.263(4) .
C34A C35A 1.439(4) .
C35A C36A 1.378(3) .
C35A C40A 1.421(3) .
C36A C37A 1.387(3) .
C36A H36A 0.9500 .
C37A O10A 1.375(3) .
C37A C38A 1.394(3) .
O10A C50A 1.418(3) .
C50A H50A 0.9800 .
C50A H50B 0.9800 .
C50A H50C 0.9800 .
C38A C39A 1.398(4) .
C38A H38A 0.9500 .
C39A C40A 1.393(4) .
C39A C41A 1.445(4) .
C40A N2A 1.382(4) .
N2A H2A1 0.8800 .
N2A H2A2 0.8800 .
C35B C36B 1.378(3) .
C35B C40B 1.421(3) .
C36B C37B 1.387(3) .
C36B H36B 0.9500 .
C37B O10B 1.375(3) .
C37B C38B 1.394(3) .
O10B C50B 1.418(3) .
C50B H50D 0.9800 .
C50B H50E 0.9800 .
C50B H50F 0.9800 .
C38B C39B 1.398(4) .
C38B H38B 0.9500 .
C39B C40B 1.393(4) .
C40B N2B 1.382(4) .
N2B H2B1 0.8800 .
N2B H2B2 0.8800 .
C35C C36C 1.379(4) .
C35C C40C 1.422(3) .
C36C C37C 1.387(3) .
C36C H36C 0.9500 .
C37C O10C 1.375(3) .
C37C C38C 1.394(3) .
O10C C50C 1.418(3) .
C50C H50H 0.9800 .
C50C H50I 0.9800 .
C50C H50J 0.9800 .
C38C C39C 1.398(4) .
C38C H38C 0.9500 .
C39C C40C 1.394(4) .
C40C N2C 1.383(4) .
N2C H2C1 0.8800 .
N2C H2C2 0.8800 .
C35D C36D 1.379(4) .
C35D C40D 1.422(3) .
C36D C37D 1.388(3) .
C36D H36D 0.9500 .
C37D O10D 1.375(3) .
C37D C38D 1.395(3) .
O10D C50D 1.418(3) .
C50D H50L 0.9800 .
C50D H50M 0.9800 .
C50D H50N 0.9800 .
C38D C39D 1.398(4) .
C38D H38D 0.9500 .
C39D C40D 1.393(4) .
C40D N2D 1.382(4) .
N2D H2D1 0.8800 .
N2D H2D2 0.8800 .
O1 Cu1 1.971(2) .
O2 Cu2 1.960(2) .
O3 Cu1 1.956(2) 2_655
O4 Cu2 1.967(3) 2_655
O6 Cu2 1.974(3) .
O7 Cu1 1.959(3) .
O8 Cu1 1.961(3) 2_655
O9 Cu2 1.975(3) 2_655
O11 S1B 1.412(8) .
O11 S1A 1.459(3) .
O11 S1C 1.569(9) .
O11 Cu1 2.137(3) .
O12 S2B 1.458(4) .
O12 S2A 1.542(3) .
O12 Cu2 2.150(2) .
S2A C54A 1.779(11) .
S2A C53A 1.779(7) .
C53A H53A 0.9800 .
C53A H53B 0.9800 .
C53A H53C 0.9800 .
C54A H54A 0.9800 .
C54A H54B 0.9800 .
C54A H54C 0.9800 .
S2B C53B 1.792(14) .
S2B C54B 1.797(16) .
C53B H53D 0.9800 .
C53B H53E 0.9800 .
C53B H53F 0.9800 .
C54B H54D 0.9800 .
C54B H54E 0.9800 .
C54B H54F 0.9800 .
S1A C52A 1.794(10) .
S1A C51A 1.830(8) .
C51A H51A 0.9800 .
C51A H51B 0.9800 .
C51A H51C 0.9800 .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
S1B C51B 1.786(16) .
S1B C52B 1.809(17) .
C51B H51D 0.9800 .
C51B H51E 0.9800 .
C51B H51F 0.9800 .
C52B H52D 0.9800 .
C52B H52E 0.9800 .
C52B H52F 0.9800 .
S1C C51C 1.787(16) .
S1C C52C 1.800(16) .
C51C H51H 0.9800 .
C51C H51I 0.9800 .
C51C H51J 0.9800 .
C52C H52H 0.9800 .
C52C H52I 0.9800 .
C52C H52J 0.9800 .
Cu1 O3 1.956(2) 2_655
Cu1 O8 1.960(3) 2_655
Cu1 Cu2 2.6427(9) .
Cu2 O4 1.967(3) 2_655
Cu2 O9 1.975(3) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 178.1(3) .
O2 C1 C2 C3 1.0(5) .
O1 C1 C2 C7 0.1(5) .
O2 C1 C2 C7 -177.1(3) .
C7 C2 C3 C4 0.0(6) .
C1 C2 C3 C4 -178.0(3) .
C2 C3 C4 C5 0.3(6) .
C3 C4 C5 C6 -0.9(6) .
C4 C5 C6 C7 1.2(6) .
C4 C5 C6 C8 177.9(4) .
C5 C6 C7 C2 -0.8(6) .
C8 C6 C7 C2 -177.5(4) .
C3 C2 C7 C6 0.2(5) .
C1 C2 C7 C6 178.3(3) .
C15 C10 C11 C12 0.8(6) .
C9 C10 C11 C12 -179.4(4) .
C10 C11 C12 O5 -179.7(3) .
C10 C11 C12 C13 -0.6(6) .
C11 C12 O5 C25 171.7(3) .
C13 C12 O5 C25 -7.3(5) .
O5 C12 C13 C14 179.1(3) .
C11 C12 C13 C14 0.1(6) .
C12 C13 C14 C15 0.2(6) .
C12 C13 C14 C16 -177.9(4) .
C13 C14 C15 N1 179.9(4) .
C16 C14 C15 N1 -2.0(6) .
C13 C14 C15 C10 0.0(6) .
C16 C14 C15 C10 178.1(4) .
C11 C10 C15 N1 179.6(4) .
C9 C10 C15 N1 -0.2(6) .
C11 C10 C15 C14 -0.5(6) .
C9 C10 C15 C14 179.7(3) .
C23 C18 C19 C20 -0.1(6) .
C17 C18 C19 C20 -179.6(4) .
C18 C19 C20 C21 0.2(7) .
C19 C20 C21 C22 -1.1(7) .
C20 C21 C22 C23 1.9(6) .
C20 C21 C22 C24 -179.6(4) .
C19 C18 C23 C22 0.9(6) .
C17 C18 C23 C22 -179.6(4) .
C21 C22 C23 C18 -1.8(6) .
C24 C22 C23 C18 179.7(3) .
C23 C22 C24 O4 176.4(3) .
C21 C22 C24 O4 -2.1(5) .
C23 C22 C24 O3 -5.1(5) .
C21 C22 C24 O3 176.5(3) .
O6 C26 C27 C32 173.3(3) .
O7 C26 C27 C32 -6.2(5) .
O6 C26 C27 C28 -3.5(5) .
O7 C26 C27 C28 176.9(3) .
C32 C27 C28 C29 1.0(5) .
C26 C27 C28 C29 177.8(3) .
C27 C28 C29 C30 -2.0(6) .
C28 C29 C30 C31 2.0(6) .
C29 C30 C31 C32 -1.0(6) .
C29 C30 C31 C33 -175.2(4) .
C28 C27 C32 C31 0.1(6) .
C26 C27 C32 C31 -176.8(3) .
C30 C31 C32 C27 0.0(6) .
C33 C31 C32 C27 174.2(4) .
C48 C43 C44 C45 -1.1(6) .
C42 C43 C44 C45 179.9(4) .
C43 C44 C45 C46 -0.7(7) .
C44 C45 C46 C47 0.9(6) .
C45 C46 C47 C48 0.5(5) .
C45 C46 C47 C49 -175.3(3) .
C44 C43 C48 C47 2.6(6) .
C42 C43 C48 C47 -178.3(4) .
C46 C47 C48 C43 -2.3(6) .
C49 C47 C48 C43 173.5(3) .
C46 C47 C49 O9 0.4(5) .
C48 C47 C49 O9 -175.4(3) .
C46 C47 C49 O8 177.5(3) .
C48 C47 C49 O8 1.7(5) .
C40A C35A C36A C37A 0.00(3) .
C34A C35A C36A C37A 175.3(6) .
C35A C36A C37A O10A 180.00(3) .
C35A C36A C37A C38A 0.00(3) .
C36A C37A O10A C50A -66.9(7) .
C38A C37A O10A C50A 113.1(7) .
O10A C37A C38A C39A 180.00(5) .
C36A C37A C38A C39A 0.00(7) .
C37A C38A C39A C40A 0.00(9) .
C37A C38A C39A C41A -174.8(8) .
C38A C39A C40A N2A 180.00(6) .
C41A C39A C40A N2A -5.3(8) .
C38A C39A C40A C35A 0.00(9) .
C41A C39A C40A C35A 174.7(8) .
C36A C35A C40A N2A 180.00(4) .
C34A C35A C40A N2A 4.7(6) .
C36A C35A C40A C39A 0.00(6) .
C34A C35A C40A C39A -175.3(5) .
C40B C35B C36B C37B -3.8(16) .
C35B C36B C37B O10B -168.4(10) .
C35B C36B C37B C38B 6.7(14) .
C36B C37B O10B C50B 159.6(11) .
C38B C37B O10B C50B -15.1(14) .
O10B C37B C38B C39B 173.2(10) .
C36B C37B C38B C39B -1.4(14) .
C37B C38B C39B C40B -6.9(14) .
C38B C39B C40B N2B -166.2(12) .
C38B C39B C40B C35B 9.6(13) .
C36B C35B C40B N2B 171.4(12) .
C36B C35B C40B C39B -4.5(14) .
C40C C35C C36C C37C -2(3) .
C35C C36C C37C O10C 171(2) .
C35C C36C C37C C38C -5(3) .
C36C C37C O10C C50C -175(3) .
C38C C37C O10C C50C 1(3) .
O10C C37C C38C C39C -171(2) .
C36C C37C C38C C39C 5(3) .
C37C C38C C39C C40C 3(3) .
C38C C39C C40C N2C 160(2) .
C38C C39C C40C C35C -10.1(18) .
C36C C35C C40C N2C -161(2) .
C36C C35C C40C C39C 9.9(17) .
C40D C35D C36D C37D -3.5(19) .
C35D C36D C37D O10D -160.6(18) .
C35D C36D C37D C38D 10.7(15) .
C36D C37D O10D C50D -146.1(17) .
C38D C37D O10D C50D 43(2) .
O10D C37D C38D C39D 162(2) .
C36D C37D C38D C39D -8.3(19) .
C37D C38D C39D C40D -1(2) .
C38D C39D C40D N2D -166(3) .
C38D C39D C40D C35D 8.5(19) .
C36D C35D C40D N2D 168(3) .
C36D C35D C40D C39D -6.2(17) .
O2 C1 O1 Cu1 -3.2(5) .
C2 C1 O1 Cu1 180.0(2) .
O1 C1 O2 Cu2 -4.6(5) .
C2 C1 O2 Cu2 172.3(2) .
O4 C24 O3 Cu1 4.5(5) 2_655
C22 C24 O3 Cu1 -173.9(2) 2_655
O3 C24 O4 Cu2 2.1(5) 2_655
C22 C24 O4 Cu2 -179.5(2) 2_655
O7 C26 O6 Cu2 -4.3(5) .
C27 C26 O6 Cu2 176.2(2) .
O6 C26 O7 Cu1 -2.9(5) .
C27 C26 O7 Cu1 176.6(2) .
O9 C49 O8 Cu1 9.6(5) 2_655
C47 C49 O8 Cu1 -167.2(2) 2_655
O8 C49 O9 Cu2 -2.5(4) 2_655
C47 C49 O9 Cu2 174.4(2) 2_655
S2B O12 S2A C54A -58.8(8) .
Cu2 O12 S2A C54A -174.6(8) .
S2B O12 S2A C53A 41.2(4) .
Cu2 O12 S2A C53A -74.7(4) .
S2A O12 S2B C53B -18.5(9) .
Cu2 O12 S2B C53B 71.9(9) .
S2A O12 S2B C54B 77.7(16) .
Cu2 O12 S2B C54B 168.2(16) .
S1B O11 S1A C52A 41.9(8) .
S1C O11 S1A C52A -93.1(9) .
Cu1 O11 S1A C52A -69.3(5) .
S1B O11 S1A C51A 135.1(8) .
S1C O11 S1A C51A 0.1(9) .
Cu1 O11 S1A C51A 24.0(5) .
S1A O11 S1B C51B -43.5(15) .
S1C O11 S1B C51B -19.0(15) .
Cu1 O11 S1B C51B 69.9(16) .
S1A O11 S1B C52B -136(2) .
S1C O11 S1B C52B -112(2) .
Cu1 O11 S1B C52B -23(2) .
S1B O11 S1C C51C -106.5(11) .
S1A O11 S1C C51C -78.2(12) .
Cu1 O11 S1C C51C 118.0(10) .
S1B O11 S1C C52C -14.0(14) .
S1A O11 S1C C52C 14.3(14) .
Cu1 O11 S1C C52C -149.5(13) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.145 0.355 1123 379 ' '
