#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:22:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178810 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/64/4106457.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_4106457
loop_
_publ_author_name
'Drew A. Fowler'
'Andrew V. Mossine'
'Christine M. Beavers'
'Simon J. Teat'
'Scott J. Dalgarno'
'Jerry L. Atwood'
_publ_section_title
;
 Coordination Polymer Chains of Dimeric Pyrogallol[4]arene Capsules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11069
_journal_page_last               11071
_journal_paper_doi               10.1021/ja203651v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C102 H96 Cu8 N6 O28 S4'
_chemical_formula_weight         2490.41
_chemical_name_common            3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                103.563(3)
_cell_angle_beta                 96.004(3)
_cell_angle_gamma                97.402(3)
_cell_formula_units_Z            2
_cell_length_a                   15.268(4)
_cell_length_b                   15.399(4)
_cell_length_c                   26.583(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5966(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'Local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX II CCD Diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Advanced Light Source Station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29193
_diffrn_reflns_theta_full        20.70
_diffrn_reflns_theta_max         20.70
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                5524
_reflns_number_total             9307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203651v_si_003_2.cif
_cod_data_source_block           3
_cod_original_cell_volume        5966(2)
_cod_database_code               4106457
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.26056(13) 0.48773(14) 0.24639(9) 0.0402(7) Uani 1 1 d . . .
S1 S 0.4749(4) 0.3752(4) 0.0953(3) 0.082(2) Uani 1 1 d D . .
O1 O 0.7874(7) 0.1290(7) 0.3185(4) 0.044(3) Uiso 1 1 d . . .
C1 C 0.8510(12) 0.2676(11) 0.3860(7) 0.042(5) Uiso 1 1 d . . .
Cu2 Cu 1.25261(14) 0.27559(15) 0.28763(9) 0.0462(7) Uani 1 1 d . . .
S2 S 1.3252(4) 0.5478(4) 0.0779(3) 0.080(2) Uani 1 1 d D . .
O2 O 0.9466(7) 0.0869(7) 0.3067(4) 0.041(3) Uiso 1 1 d . . .
C2 C 0.8577(11) 0.1882(10) 0.3504(6) 0.030(4) Uiso 1 1 d . . .
Cu3 Cu 1.07609(14) 0.09679(15) 0.29398(10) 0.0475(7) Uani 1 1 d . A .
S3 S 1.4817(5) 0.3151(6) 0.3097(4) 0.129(3) Uani 1 1 d D . .
O3 O 1.0979(7) 0.1858(7) 0.3605(4) 0.045(3) Uiso 1 1 d . . .
C3 C 0.9410(11) 0.1593(11) 0.3441(7) 0.040(5) Uiso 1 1 d . . .
Cu4 Cu 0.83152(14) 0.05040(14) 0.26066(9) 0.0440(7) Uani 1 1 d . . .
S4 S 1.1384(13) -0.0788(13) 0.2943(7) 0.148(5) Uiso 0.50 1 d PDU A 2
O4 O 1.2149(8) 0.3037(8) 0.3560(5) 0.052(3) Uiso 1 1 d . . .
C4 C 1.0199(12) 0.2191(12) 0.3730(7) 0.044(5) Uiso 1 1 d . . .
Cu5 Cu 0.66511(13) 0.17064(13) 0.20608(9) 0.0393(7) Uani 1 1 d . . .
S5 S 1.0794(11) -0.0944(11) 0.3368(6) 0.129(5) Uiso 0.50 1 d PDU A 1
O5 O 1.2644(7) 0.4093(7) 0.2956(4) 0.041(3) Uiso 1 1 d . . .
C5 C 1.0130(13) 0.2954(13) 0.4080(8) 0.053(6) Uiso 1 1 d . . .
Cu6 Cu 0.67632(12) 0.37988(13) 0.16466(9) 0.0373(7) Uani 1 1 d . . .
O6 O 1.2227(7) 0.5735(7) 0.3045(4) 0.043(3) Uiso 1 1 d . . .
C6 C 0.9317(12) 0.3197(12) 0.4150(7) 0.048(5) Uiso 1 1 d . . .
H6 H 0.9289 0.3738 0.4404 0.058 Uiso 1 1 calc R . .
Cu7 Cu 0.85249(13) 0.56026(13) 0.15886(9) 0.0384(7) Uani 1 1 d . . .
O7 O 1.1152(7) 0.6499(7) 0.2678(4) 0.038(3) Uiso 1 1 d . . .
C7 C 1.0983(13) 0.3544(13) 0.4382(7) 0.059(6) Uiso 1 1 d . . .
H7 H 1.1427 0.3129 0.4415 0.071 Uiso 1 1 calc R . .
Cu8 Cu 1.09193(13) 0.60436(14) 0.19209(9) 0.0404(7) Uani 1 1 d . . .
O8 O 0.9669(7) 0.6233(6) 0.2008(4) 0.030(3) Uiso 1 1 d . . .
C8 C 1.1361(12) 0.4182(12) 0.4041(7) 0.048(5) Uiso 1 1 d . . .
O9 O 0.8037(7) 0.5957(7) 0.2255(4) 0.034(3) Uiso 1 1 d . . .
C9 C 1.1905(12) 0.3909(12) 0.3656(7) 0.044(5) Uiso 1 1 d . . .
O10 O 0.6897(7) 0.4745(7) 0.2287(4) 0.033(3) Uiso 1 1 d . . .
C10 C 1.2169(11) 0.4452(11) 0.3351(7) 0.038(5) Uiso 1 1 d . . .
O11 O 0.6501(7) 0.2983(7) 0.2104(4) 0.030(3) Uiso 1 1 d . . .
C11 C 1.1939(11) 0.5272(11) 0.3385(7) 0.036(5) Uiso 1 1 d . . .
O12 O 0.6798(7) 0.2092(7) 0.2827(4) 0.038(3) Uiso 1 1 d . . .
C12 C 1.1401(11) 0.5623(11) 0.3765(6) 0.034(5) Uiso 1 1 d . . .
O13 O 0.6778(6) 0.2802(6) 0.1034(4) 0.028(3) Uiso 1 1 d . . .
C13 C 1.1146(12) 0.5035(12) 0.4080(7) 0.048(5) Uiso 1 1 d . . .
H13 H 1.0794 0.5249 0.4343 0.058 Uiso 1 1 calc R . .
O14 O 0.7581(7) 0.4519(7) 0.1316(4) 0.037(3) Uiso 1 1 d . . .
C14 C 1.1087(12) 0.6536(12) 0.3796(7) 0.046(5) Uiso 1 1 d . . .
H14 H 1.1575 0.6909 0.3680 0.056 Uiso 1 1 calc R . .
O15 O 0.9044(6) 0.5110(6) 0.0954(4) 0.028(3) Uiso 1 1 d . . .
C15 C 1.0270(11) 0.6418(11) 0.3380(7) 0.037(5) Uiso 1 1 d . . .
O16 O 1.0642(7) 0.5412(7) 0.1188(4) 0.034(3) Uiso 1 1 d . . .
C16 C 1.0319(10) 0.6403(10) 0.2889(6) 0.029(4) Uiso 1 1 d . . .
O17 O 1.1912(7) 0.5304(7) 0.1925(4) 0.032(3) Uiso 1 1 d . . .
C17 C 0.9602(11) 0.6297(10) 0.2517(6) 0.030(4) Uiso 1 1 d . . .
O18 O 1.2757(7) 0.3911(7) 0.1862(4) 0.034(3) Uiso 1 1 d . . .
C18 C 0.8729(11) 0.6123(10) 0.2655(7) 0.033(5) Uiso 1 1 d . . .
O19 O 1.2699(7) 0.2511(7) 0.2149(4) 0.040(3) Uiso 1 1 d . . .
C19 C 0.8646(10) 0.6139(10) 0.3159(6) 0.028(4) Uiso 1 1 d . . .
O20 O 1.1808(7) 0.1527(7) 0.2672(4) 0.038(3) Uiso 1 1 d . . .
C20 C 0.9400(11) 0.6293(11) 0.3533(7) 0.042(5) Uiso 1 1 d . . .
H20 H 0.9336 0.6314 0.3887 0.050 Uiso 1 1 calc R . .
O21 O 1.0465(7) 0.0224(7) 0.2234(4) 0.040(3) Uiso 1 1 d . . .
C21 C 0.7704(12) 0.5930(11) 0.3304(7) 0.044(5) Uiso 1 1 d . . .
H21 H 0.7283 0.6141 0.3062 0.052 Uiso 1 1 calc R . .
O22 O 0.8853(7) -0.0077(7) 0.1994(4) 0.034(3) Uiso 1 1 d . . .
C22 C 0.7425(10) 0.4896(10) 0.3206(6) 0.031(5) Uiso 1 1 d . . .
O23 O 0.7451(7) 0.0792(7) 0.2070(4) 0.035(3) Uiso 1 1 d . . .
C23 C 0.7074(11) 0.4392(11) 0.2718(7) 0.033(5) Uiso 1 1 d . . .
O24 O 0.6740(7) 0.1440(6) 0.1323(4) 0.029(3) Uiso 1 1 d . . .
C24 C 0.6834(10) 0.3428(10) 0.2589(6) 0.028(4) Uiso 1 1 d . . .
C25 C 0.7011(10) 0.3016(10) 0.2997(6) 0.023(4) Uiso 1 1 d . . .
C26 C 0.7372(11) 0.3467(11) 0.3476(7) 0.041(5) Uiso 1 1 d . . .
C27 C 0.7584(11) 0.4427(11) 0.3599(7) 0.037(5) Uiso 1 1 d . . .
H27 H 0.7832 0.4755 0.3944 0.045 Uiso 1 1 calc R . .
C28 C 0.7630(13) 0.2981(13) 0.3897(7) 0.054(6) Uiso 1 1 d . . .
H28 H 0.7189 0.2410 0.3809 0.065 Uiso 1 1 calc R . .
C29 C 1.0927(13) 0.4070(13) 0.4926(7) 0.064(6) Uiso 1 1 d . . .
H29A H 1.0521 0.4510 0.4912 0.096 Uiso 1 1 calc R . .
H29B H 1.1522 0.4390 0.5093 0.096 Uiso 1 1 calc R . .
H29C H 1.0704 0.3655 0.5129 0.096 Uiso 1 1 calc R . .
O30 O 0.5434(7) 0.4129(8) 0.1433(5) 0.049(3) Uani 1 1 d . . .
C30 C 1.1010(14) 0.7062(13) 0.4342(8) 0.069(6) Uiso 1 1 d . . .
H30A H 1.0571 0.6712 0.4491 0.103 Uiso 1 1 calc R . .
H30B H 1.0817 0.7640 0.4327 0.103 Uiso 1 1 calc R . .
H30C H 1.1591 0.7177 0.4561 0.103 Uiso 1 1 calc R . .
O31 O 1.4172(9) 0.5840(9) 0.0705(5) 0.068(4) Uiso 1 1 d . . .
C31 C 0.7594(15) 0.6407(14) 0.3858(8) 0.077(7) Uiso 1 1 d . . .
H31A H 0.6965 0.6293 0.3906 0.115 Uiso 1 1 calc R . .
H31B H 0.7787 0.7059 0.3917 0.115 Uiso 1 1 calc R . .
H31C H 0.7958 0.6177 0.4108 0.115 Uiso 1 1 calc R . .
O32 O 1.3901(9) 0.2647(9) 0.3165(5) 0.073(4) Uiso 1 1 d . . .
C32 C 0.7499(14) 0.3467(13) 0.4437(7) 0.068(6) Uiso 1 1 d . . .
H32A H 0.7578 0.3074 0.4675 0.102 Uiso 1 1 calc R . .
H32B H 0.6896 0.3621 0.4430 0.102 Uiso 1 1 calc R . .
H32C H 0.7937 0.4021 0.4559 0.102 Uiso 1 1 calc R . .
O33 O 1.1184(11) -0.0047(10) 0.3298(7) 0.115(5) Uiso 1 1 d DU . .
C33 C 0.7896(10) 0.2399(10) 0.0471(6) 0.029(4) Uiso 1 1 d . . .
C34 C 0.7518(10) 0.3010(10) 0.0801(6) 0.027(4) Uiso 1 1 d . . .
C35 C 0.7919(10) 0.3904(10) 0.0947(6) 0.030(4) Uiso 1 1 d . . .
C36 C 0.8681(10) 0.4183(10) 0.0765(6) 0.030(4) Uiso 1 1 d . . .
C37 C 0.9073(11) 0.3581(11) 0.0441(6) 0.034(5) Uiso 1 1 d . . .
C38 C 0.8699(10) 0.2689(10) 0.0284(6) 0.027(4) Uiso 1 1 d . . .
H38 H 0.8970 0.2267 0.0054 0.032 Uiso 1 1 calc R . .
C39 C 0.9982(11) 0.3918(11) 0.0249(6) 0.036(5) Uiso 1 1 d . . .
H39 H 0.9987 0.4567 0.0245 0.043 Uiso 1 1 calc R . .
C40 C 1.0765(10) 0.3888(10) 0.0680(6) 0.028(4) Uiso 1 1 d . . .
C41 C 1.1040(11) 0.4597(11) 0.1091(6) 0.031(4) Uiso 1 1 d . . .
C42 C 1.1696(10) 0.4575(10) 0.1485(6) 0.025(4) Uiso 1 1 d . . .
C43 C 1.2101(10) 0.3845(10) 0.1448(6) 0.027(4) Uiso 1 1 d . . .
C44 C 1.1875(10) 0.3123(10) 0.1042(6) 0.030(4) Uiso 1 1 d . . .
C45 C 1.1201(10) 0.3147(11) 0.0658(6) 0.029(4) Uiso 1 1 d . . .
H45 H 1.1029 0.2636 0.0368 0.035 Uiso 1 1 calc R . .
C46 C 1.2326(13) 0.2259(12) 0.1009(7) 0.049(5) Uiso 1 1 d . . .
H46 H 1.2948 0.2467 0.1196 0.059 Uiso 1 1 calc R . .
C47 C 1.1836(10) 0.1631(10) 0.1316(6) 0.030(4) Uiso 1 1 d . . .
C48 C 1.2053(10) 0.1814(10) 0.1836(6) 0.030(4) Uiso 1 1 d . . .
C49 C 1.1615(10) 0.1324(10) 0.2152(6) 0.025(4) Uiso 1 1 d . . .
C50 C 1.0892(10) 0.0620(10) 0.1886(6) 0.028(4) Uiso 1 1 d . . .
C51 C 1.0659(11) 0.0422(11) 0.1373(7) 0.036(5) Uiso 1 1 d . . .
C52 C 1.1134(10) 0.0937(10) 0.1067(6) 0.028(4) Uiso 1 1 d . . .
H52 H 1.0969 0.0804 0.0699 0.034 Uiso 1 1 calc R . .
C53 C 0.9820(11) -0.0297(11) 0.1103(7) 0.038(5) Uiso 1 1 d . . .
H53 H 0.9760 -0.0751 0.1317 0.046 Uiso 1 1 calc R . .
C54 C 0.8956(11) 0.0150(10) 0.1118(6) 0.033(5) Uiso 1 1 d . . .
C55 C 0.8562(11) 0.0226(10) 0.1582(6) 0.030(4) Uiso 1 1 d . . .
C56 C 0.7809(11) 0.0669(10) 0.1626(6) 0.032(5) Uiso 1 1 d . . .
C57 C 0.7475(10) 0.0995(10) 0.1224(6) 0.029(4) Uiso 1 1 d . . .
C58 C 0.7845(11) 0.0923(11) 0.0764(7) 0.036(5) Uiso 1 1 d . . .
C59 C 0.8604(10) 0.0474(10) 0.0729(6) 0.028(4) Uiso 1 1 d . . .
H59 H 0.8871 0.0401 0.0418 0.033 Uiso 1 1 calc R . .
C60 C 0.7493(12) 0.1353(11) 0.0344(7) 0.040(5) Uiso 1 1 d . . .
H60 H 0.6838 0.1324 0.0358 0.048 Uiso 1 1 calc R . .
C61 C 1.0067(11) 0.3416(11) -0.0287(6) 0.042(5) Uiso 1 1 d . . .
H61A H 1.0641 0.3645 -0.0380 0.064 Uiso 1 1 calc R . .
H61B H 0.9581 0.3500 -0.0533 0.064 Uiso 1 1 calc R . .
H61C H 1.0037 0.2771 -0.0301 0.064 Uiso 1 1 calc R . .
C62 C 1.2402(11) 0.1768(11) 0.0462(6) 0.039(5) Uiso 1 1 d . . .
H62A H 1.2744 0.1274 0.0470 0.059 Uiso 1 1 calc R . .
H62B H 1.2707 0.2189 0.0287 0.059 Uiso 1 1 calc R . .
H62C H 1.1804 0.1519 0.0270 0.059 Uiso 1 1 calc R . .
C63 C 0.9905(12) -0.0799(11) 0.0567(6) 0.045(5) Uiso 1 1 d . . .
H63A H 0.9354 -0.1222 0.0416 0.068 Uiso 1 1 calc R . .
H63B H 1.0406 -0.1137 0.0580 0.068 Uiso 1 1 calc R . .
H63C H 1.0013 -0.0371 0.0351 0.068 Uiso 1 1 calc R . .
C64 C 0.7583(12) 0.0869(11) -0.0208(6) 0.042(5) Uiso 1 1 d . . .
H64A H 0.8202 0.0772 -0.0227 0.063 Uiso 1 1 calc R . .
H64B H 0.7418 0.1238 -0.0446 0.063 Uiso 1 1 calc R . .
H64C H 0.7188 0.0284 -0.0309 0.063 Uiso 1 1 calc R . .
N65 N 1.3921(8) 0.5702(9) 0.2551(6) 0.050(5) Uani 1 1 d D . .
C66 C 1.4406(13) 0.5693(13) 0.2191(9) 0.070(7) Uiso 1 1 d D . .
H66 H 1.4256 0.5203 0.1888 0.083 Uiso 1 1 calc R . .
C67 C 1.5150(14) 0.6350(14) 0.2203(9) 0.089(8) Uiso 1 1 d D . .
H67 H 1.5473 0.6284 0.1913 0.107 Uiso 1 1 calc R . .
C68 C 1.5411(11) 0.7072(12) 0.2619(7) 0.050(5) Uiso 1 1 d D . .
C69 C 1.4888(15) 0.7114(16) 0.3035(10) 0.097(8) Uiso 1 1 d D . .
H69 H 1.5019 0.7595 0.3343 0.116 Uiso 1 1 calc R . .
C70 C 1.4145(16) 0.6386(17) 0.2966(10) 0.100(9) Uiso 1 1 d D . .
H70 H 1.3794 0.6407 0.3242 0.120 Uiso 1 1 calc R . .
C71 C 1.6137(7) 0.7838(8) 0.2641(6) 0.056(6) Uiso 1 1 d GD . .
C72 C 1.6056(7) 0.8711(10) 0.2905(6) 0.094(8) Uiso 1 1 d GD . .
H72 H 1.5540 0.8818 0.3066 0.113 Uiso 1 1 calc R . .
C73 C 1.6731(9) 0.9426(7) 0.2934(5) 0.110(9) Uiso 1 1 d GD . .
H73 H 1.6675 1.0022 0.3114 0.132 Uiso 1 1 calc R . .
N74 N 1.7486(7) 0.9269(7) 0.2698(5) 0.051(4) Uiso 1 1 d GD . .
C75 C 1.7567(7) 0.8397(8) 0.2434(5) 0.058(6) Uiso 1 1 d GD . .
H75 H 1.8083 0.8289 0.2273 0.070 Uiso 1 1 calc R . .
C76 C 1.6892(9) 0.7681(6) 0.2405(5) 0.061(6) Uiso 1 1 d GD . .
H76 H 1.6948 0.7085 0.2225 0.074 Uiso 1 1 calc R . .
N77 N 0.5359(6) 0.0816(7) 0.1956(5) 0.049(4) Uani 1 1 d GD . .
C78 C 0.5471(7) -0.0083(8) 0.1891(5) 0.092(8) Uiso 1 1 d GD . .
H78 H 0.6049 -0.0246 0.1872 0.110 Uiso 1 1 calc R . .
C79 C 0.4739(9) -0.0744(6) 0.1854(6) 0.110(9) Uiso 1 1 d GD . .
H79 H 0.4816 -0.1359 0.1810 0.132 Uiso 1 1 calc R . .
C80 C 0.3895(8) -0.0506(7) 0.1882(5) 0.046(5) Uiso 1 1 d GD . .
C81 C 0.3782(6) 0.0393(9) 0.1947(5) 0.070(7) Uiso 1 1 d GD . .
H81 H 0.3205 0.0556 0.1966 0.084 Uiso 1 1 calc R . .
C82 C 0.4514(8) 0.1054(6) 0.1984(5) 0.063(6) Uiso 1 1 d GD . .
H82 H 0.4438 0.1669 0.2029 0.076 Uiso 1 1 calc R . .
C83 C 0.3103(8) -0.1244(8) 0.1882(6) 0.068(6) Uiso 1 1 d GD . .
C84 C 0.3304(7) -0.1952(10) 0.2092(6) 0.105(9) Uiso 1 1 d GD . .
H84 H 0.3896 -0.1948 0.2245 0.126 Uiso 1 1 calc R . .
C85 C 0.2638(9) -0.2667(8) 0.2079(5) 0.108(9) Uiso 1 1 d GD . .
H85 H 0.2775 -0.3151 0.2223 0.130 Uiso 1 1 calc R . .
N86 N 0.1771(8) -0.2673(7) 0.1856(5) 0.053(4) Uiso 1 1 d GD . .
C87 C 0.1571(7) -0.1965(9) 0.1645(5) 0.068(6) Uiso 1 1 d GD . .
H87 H 0.0979 -0.1969 0.1493 0.082 Uiso 1 1 calc R . .
C88 C 0.2237(10) -0.1250(7) 0.1659(5) 0.087(8) Uiso 1 1 d GD . .
H88 H 0.2100 -0.0766 0.1515 0.105 Uiso 1 1 calc R . .
N89 N 0.7754(6) 0.6519(6) 0.1244(3) 0.043(4) Uani 1 1 d GD . .
C90 C 0.6843(6) 0.6203(5) 0.1137(4) 0.059(6) Uiso 1 1 d GD . .
H90 H 0.6616 0.5626 0.1183 0.071 Uiso 1 1 calc R . .
C91 C 0.6262(5) 0.6730(5) 0.0963(3) 0.045(5) Uiso 1 1 d GD . .
H91 H 0.5639 0.6514 0.0890 0.054 Uiso 1 1 calc R . .
C92 C 0.6594(4) 0.7573(4) 0.0896(2) 0.042(5) Uiso 1 1 d GD . .
C93 C 0.7505(5) 0.7889(5) 0.1003(3) 0.057(6) Uiso 1 1 d GD . .
H93 H 0.7731 0.8466 0.0957 0.068 Uiso 1 1 calc R . .
C94 C 0.8085(4) 0.7362(6) 0.1176(4) 0.045(5) Uiso 1 1 d GD . .
H94 H 0.8708 0.7579 0.1249 0.053 Uiso 1 1 calc R . .
C95 C 0.5951(6) 0.8163(5) 0.0724(2) 0.059(6) Uiso 1 1 d GD . .
C96 C 0.5013(5) 0.7845(7) 0.0661(4) 0.088(8) Uiso 1 1 d GD . .
H96 H 0.4794 0.7298 0.0745 0.106 Uiso 1 1 calc R . .
C97 C 0.4450(16) 0.8337(13) 0.0480(5) 0.079(7) Uiso 1 1 d D . .
H97 H 0.3830 0.8116 0.0440 0.095 Uiso 1 1 calc R . .
N98 N 0.4697(12) 0.9138(11) 0.0346(5) 0.081(6) Uiso 1 1 d D . .
C99 C 0.5638(14) 0.9407(13) 0.0421(5) 0.068(6) Uiso 1 1 d D . .
H99 H 0.5849 0.9957 0.0338 0.081 Uiso 1 1 calc R . .
C100 C 0.6267(8) 0.8958(6) 0.0600(4) 0.047(5) Uiso 1 1 d GD . .
H100 H 0.6887 0.9179 0.0637 0.056 Uiso 1 1 calc R . .
C120 C 0.4679(16) 0.2519(10) 0.0777(9) 0.092(8) Uiso 1 1 d D . .
H12A H 0.5251 0.2360 0.0682 0.138 Uiso 1 1 calc R . .
H12B H 0.4209 0.2254 0.0480 0.138 Uiso 1 1 calc R . .
H12C H 0.4538 0.2282 0.1076 0.138 Uiso 1 1 calc R . .
C121 C 0.5271(16) 0.4001(16) 0.0408(8) 0.101(8) Uiso 1 1 d D . .
H12D H 0.5292 0.4644 0.0420 0.152 Uiso 1 1 calc R . .
H12E H 0.4925 0.3635 0.0079 0.152 Uiso 1 1 calc R . .
H12F H 0.5879 0.3859 0.0433 0.152 Uiso 1 1 calc R . .
C130 C 1.2757(14) 0.4701(13) 0.0171(7) 0.085(7) Uiso 1 1 d D . .
H13A H 1.2855 0.4983 -0.0117 0.127 Uiso 1 1 calc R . .
H13B H 1.2115 0.4546 0.0175 0.127 Uiso 1 1 calc R . .
H13C H 1.3031 0.4151 0.0124 0.127 Uiso 1 1 calc R . .
C131 C 1.2561(14) 0.6307(13) 0.0671(9) 0.093(8) Uiso 1 1 d D . .
H13D H 1.2715 0.6851 0.0961 0.139 Uiso 1 1 calc R . .
H13E H 1.1931 0.6054 0.0650 0.139 Uiso 1 1 calc R . .
H13F H 1.2661 0.6464 0.0343 0.139 Uiso 1 1 calc R . .
C140 C 1.4647(17) 0.3684(16) 0.2555(8) 0.111(9) Uiso 1 1 d D . .
H14A H 1.4656 0.3243 0.2224 0.167 Uiso 1 1 calc R . .
H14B H 1.5123 0.4198 0.2600 0.167 Uiso 1 1 calc R . .
H14C H 1.4069 0.3897 0.2551 0.167 Uiso 1 1 calc R . .
C141 C 1.506(2) 0.4189(17) 0.3595(11) 0.182(15) Uiso 1 1 d D . .
H14D H 1.4544 0.4280 0.3776 0.274 Uiso 1 1 calc R . .
H14E H 1.5213 0.4692 0.3435 0.274 Uiso 1 1 calc R . .
H14F H 1.5573 0.4163 0.3846 0.274 Uiso 1 1 calc R . .
C161 C 1.032(2) -0.158(2) 0.277(2) 0.161(13) Uiso 0.50 1 d PDU A 2
H16A H 0.9901 -0.1367 0.2537 0.241 Uiso 0.50 1 calc PR A 2
H16B H 1.0057 -0.1614 0.3088 0.241 Uiso 0.50 1 calc PR A 2
H16C H 1.0423 -0.2184 0.2592 0.241 Uiso 0.50 1 calc PR A 2
C160 C 1.189(3) -0.148(3) 0.3326(18) 0.164(19) Uiso 0.50 1 d PDU A 2
H16D H 1.2493 -0.1189 0.3483 0.246 Uiso 0.50 1 calc PR A 2
H16E H 1.1907 -0.2079 0.3098 0.246 Uiso 0.50 1 calc PR A 2
H16F H 1.1528 -0.1555 0.3603 0.246 Uiso 0.50 1 calc PR A 2
C163 C 0.9640(15) -0.116(3) 0.310(2) 0.153(18) Uiso 0.50 1 d PDU A 1
H16G H 0.9330 -0.0708 0.3302 0.229 Uiso 0.50 1 calc PR A 1
H16H H 0.9378 -0.1766 0.3121 0.229 Uiso 0.50 1 calc PR A 1
H16I H 0.9581 -0.1131 0.2736 0.229 Uiso 0.50 1 calc PR A 1
C162 C 1.108(4) -0.176(2) 0.281(2) 0.191(14) Uiso 0.50 1 d PDU A 1
H16J H 1.1698 -0.1849 0.2886 0.286 Uiso 0.50 1 calc PR A 1
H16K H 1.1012 -0.1523 0.2498 0.286 Uiso 0.50 1 calc PR A 1
H16L H 1.0680 -0.2335 0.2749 0.286 Uiso 0.50 1 calc PR A 1
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_3
O18 Cu1 O6 169.6(4) .
O18 Cu1 O17 83.3(4) .
O6 Cu1 O17 93.1(4) .
O18 Cu1 O5 93.7(4) .
O6 Cu1 O5 84.2(5) .
O17 Cu1 O5 149.0(4) .
O18 Cu1 N65 97.5(5) .
O6 Cu1 N65 92.9(5) .
O17 Cu1 N65 102.0(4) .
O5 Cu1 N65 108.9(5) .
O30 S1 C121 106.3(10) .
O30 S1 C120 108.0(9) .
C121 S1 C120 99.0(11) .
C2 O1 Cu4 109.9(9) .
C2 C1 C6 117.0(16) .
C2 C1 C28 119.9(16) .
C6 C1 C28 123.0(16) .
O4 Cu2 O19 170.0(5) .
O4 Cu2 O20 93.2(5) .
O19 Cu2 O20 84.5(5) .
O4 Cu2 O5 84.1(5) .
O19 Cu2 O5 93.2(5) .
O20 Cu2 O5 151.3(4) .
O4 Cu2 O32 95.1(5) .
O19 Cu2 O32 94.9(5) .
O20 Cu2 O32 108.5(5) .
O5 Cu2 O32 100.2(5) .
O31 S2 C130 106.5(9) .
O31 S2 C131 106.1(10) .
C130 S2 C131 91.7(11) .
C3 O2 Cu4 108.4(10) .
C3 O2 Cu3 106.7(10) .
Cu4 O2 Cu3 134.0(6) .
O1 C2 C1 125.7(15) .
O1 C2 C3 112.9(14) .
C1 C2 C3 121.4(15) .
O21 Cu3 O3 171.0(5) .
O21 Cu3 O20 84.3(5) .
O3 Cu3 O20 93.9(5) .
O21 Cu3 O2 93.2(5) .
O3 Cu3 O2 84.2(5) .
O20 Cu3 O2 152.0(4) .
O21 Cu3 O33 97.5(5) .
O3 Cu3 O33 91.4(6) .
O20 Cu3 O33 107.8(5) .
O2 Cu3 O33 100.2(5) .
O32 S3 C141 107.6(14) .
O32 S3 C140 108.7(11) .
C141 S3 C140 95.2(15) .
C4 O3 Cu3 111.1(10) .
O2 C3 C2 120.3(15) .
O2 C3 C4 121.1(16) .
C2 C3 C4 117.7(15) .
O1 Cu4 O2 83.9(5) .
O1 Cu4 O22 169.3(4) .
O2 Cu4 O22 93.6(5) .
O1 Cu4 O23 92.4(5) .
O2 Cu4 O23 147.4(4) .
O22 Cu4 O23 84.1(4) .
O1 Cu4 N74 93(3) 1_445
O2 Cu4 N74 115(4) 1_445
O22 Cu4 N74 98(3) 1_445
O23 Cu4 N74 98(4) 1_445
O33 S4 C160 106.7(15) .
O33 S4 C161 103.5(15) .
C160 S4 C161 92.2(12) .
C9 O4 Cu2 108.6(10) .
C5 C4 O3 127.5(17) .
C5 C4 C3 120.4(17) .
O3 C4 C3 112.1(15) .
O24 Cu5 O12 169.0(4) .
O24 Cu5 O23 84.1(4) .
O12 Cu5 O23 92.3(4) .
O24 Cu5 O11 93.6(4) .
O12 Cu5 O11 84.1(4) .
O23 Cu5 O11 149.3(4) .
O24 Cu5 N77 94.0(4) .
O12 Cu5 N77 96.8(4) .
O23 Cu5 N77 98.8(4) .
O11 Cu5 N77 111.9(4) .
O33 S5 C163 107.8(14) .
O33 S5 C162 103.7(14) .
C163 S5 C162 92.2(12) .
C10 O5 Cu1 106.2(10) .
C10 O5 Cu2 108.3(9) .
Cu1 O5 Cu2 134.6(6) .
C4 C5 C6 120.5(18) .
C4 C5 C7 118.0(18) .
C6 C5 C7 121.4(18) .
O10 Cu6 O13 172.4(4) .
O10 Cu6 O14 93.5(4) .
O13 Cu6 O14 85.2(4) .
O10 Cu6 O11 84.1(4) .
O13 Cu6 O11 93.7(4) .
O14 Cu6 O11 153.0(4) .
O10 Cu6 O30 88.7(4) .
O13 Cu6 O30 98.8(4) .
O14 Cu6 O30 105.0(4) .
O11 Cu6 O30 101.9(4) .
C11 O6 Cu1 108.3(9) .
C5 C6 C1 122.7(18) .
C5 C6 H6 118.6 .
C1 C6 H6 118.6 .
O15 Cu7 O8 95.4(4) .
O15 Cu7 O9 172.6(4) .
O8 Cu7 O9 84.2(4) .
O15 Cu7 O14 84.3(4) .
O8 Cu7 O14 152.5(4) .
O9 Cu7 O14 92.7(4) .
O15 Cu7 N89 95.8(4) .
O8 Cu7 N89 113.1(4) .
O9 Cu7 N89 91.1(4) .
O14 Cu7 N89 94.3(4) .
C16 O7 Cu8 109.0(9) .
C29 C7 C5 116.4(17) .
C29 C7 C8 111.5(15) .
C5 C7 C8 108.7(16) .
C29 C7 H7 106.6 .
C5 C7 H7 106.6 .
C8 C7 H7 106.6 .
O16 Cu8 O7 171.3(4) .
O16 Cu8 O8 95.1(4) .
O7 Cu8 O8 84.5(4) .
O16 Cu8 O17 84.6(4) .
O7 Cu8 O17 91.6(4) .
O8 Cu8 O17 151.7(4) .
O16 Cu8 N86 100(4) 1_665
O7 Cu8 N86 88(4) 1_665
O8 Cu8 N86 112(4) 1_665
O17 Cu8 N86 96(4) 1_665
C17 O8 Cu7 108.6(9) .
C17 O8 Cu8 105.9(9) .
Cu7 O8 Cu8 130.7(5) .
C13 C8 C9 114.6(17) .
C13 C8 C7 122.5(17) .
C9 C8 C7 122.9(16) .
C18 O9 Cu7 107.8(9) .
C10 C9 C8 121.2(17) .
C10 C9 O4 118.1(15) .
C8 C9 O4 120.7(16) .
C23 O10 Cu6 110.1(9) .
C11 C10 C9 123.6(17) .
C11 C10 O5 119.5(16) .
C9 C10 O5 116.7(15) .
C24 O11 Cu6 107.7(9) .
C24 O11 Cu5 105.0(9) .
Cu6 O11 Cu5 132.8(5) .
C10 C11 O6 117.6(15) .
C10 C11 C12 120.1(16) .
O6 C11 C12 122.2(15) .
C25 O12 Cu5 110.7(9) .
C13 C12 C11 114.3(15) .
C13 C12 C14 124.2(15) .
C11 C12 C14 121.4(15) .
C34 O13 Cu6 108.5(8) .
C8 C13 C12 126.2(17) .
C8 C13 H13 116.9 .
C12 C13 H13 116.9 .
C35 O14 Cu6 106.4(9) .
C35 O14 Cu7 107.5(9) .
Cu6 O14 Cu7 133.9(6) .
C30 C14 C12 114.7(16) .
C30 C14 C15 116.2(15) .
C12 C14 C15 109.5(14) .
C30 C14 H14 105.0 .
C12 C14 H14 105.0 .
C15 C14 H14 105.0 .
C36 O15 Cu7 108.2(8) .
C16 C15 C20 117.5(16) .
C16 C15 C14 124.1(16) .
C20 C15 C14 118.3(16) .
C41 O16 Cu8 109.9(9) .
C15 C16 C17 124.6(16) .
C15 C16 O7 123.5(15) .
C17 C16 O7 111.9(14) .
C42 O17 Cu1 106.6(9) .
C42 O17 Cu8 106.8(9) .
Cu1 O17 Cu8 134.9(5) .
O8 C17 C16 123.4(15) .
O8 C17 C18 117.4(14) .
C16 C17 C18 118.6(15) .
C43 O18 Cu1 109.9(9) .
C19 C18 O9 125.4(14) .
C19 C18 C17 118.7(15) .
O9 C18 C17 115.9(14) .
C48 O19 Cu2 111.8(9) .
C18 C19 C20 120.6(15) .
C18 C19 C21 118.6(15) .
C20 C19 C21 120.8(15) .
C49 O20 Cu2 105.8(9) .
C49 O20 Cu3 107.0(9) .
Cu2 O20 Cu3 132.7(6) .
C19 C20 C15 119.7(16) .
C19 C20 H20 120.1 .
C15 C20 H20 120.1 .
C50 O21 Cu3 111.3(9) .
C31 C21 C19 114.6(15) .
C31 C21 C22 110.5(15) .
C19 C21 C22 109.9(13) .
C31 C21 H21 107.2 .
C19 C21 H21 107.2 .
C22 C21 H21 107.2 .
C55 O22 Cu4 109.0(9) .
C23 C22 C27 117.5(15) .
C23 C22 C21 119.8(15) .
C27 C22 C21 122.5(15) .
C56 O23 Cu5 107.5(10) .
C56 O23 Cu4 107.2(10) .
Cu5 O23 Cu4 136.1(6) .
C22 C23 O10 124.6(14) .
C22 C23 C24 123.3(16) .
O10 C23 C24 112.1(14) .
C57 O24 Cu5 109.8(9) .
O11 C24 C25 124.3(14) .
O11 C24 C23 119.9(14) .
C25 C24 C23 115.8(14) .
C26 C25 O12 125.3(15) .
C26 C25 C24 123.6(15) .
O12 C25 C24 111.1(13) .
C25 C26 C27 119.7(16) .
C25 C26 C28 121.7(16) .
C27 C26 C28 118.5(16) .
C22 C27 C26 120.1(16) .
C22 C27 H27 120.0 .
C26 C27 H27 120.0 .
C1 C28 C32 114.7(16) .
C1 C28 C26 112.6(15) .
C32 C28 C26 113.9(16) .
C1 C28 H28 104.8 .
C32 C28 H28 104.8 .
C26 C28 H28 104.8 .
C7 C29 H29A 109.5 .
C7 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C7 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
S1 O30 Cu6 131.6(7) .
C14 C30 H30A 109.5 .
C14 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C14 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C21 C31 H31A 109.5 .
C21 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C21 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
S3 O32 Cu2 131.5(9) .
C28 C32 H32A 109.5 .
C28 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C28 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
S4 O33 S5 65.3(10) .
S4 O33 Cu3 113.4(13) .
S5 O33 Cu3 137.8(12) .
C34 C33 C38 119.7(14) .
C34 C33 C60 119.4(14) .
C38 C33 C60 120.6(13) .
C33 C34 C35 119.0(14) .
C33 C34 O13 125.0(14) .
C35 C34 O13 115.9(13) .
C36 C35 C34 121.3(15) .
C36 C35 O14 119.1(14) .
C34 C35 O14 119.5(14) .
C37 C36 C35 120.5(15) .
C37 C36 O15 123.3(14) .
C35 C36 O15 116.1(13) .
C36 C37 C38 120.4(15) .
C36 C37 C39 119.5(14) .
C38 C37 C39 120.1(14) .
C37 C38 C33 119.1(15) .
C37 C38 H38 120.4 .
C33 C38 H38 120.4 .
C61 C39 C40 114.4(14) .
C61 C39 C37 113.2(13) .
C40 C39 C37 106.9(13) .
C61 C39 H39 107.3 .
C40 C39 H39 107.3 .
C37 C39 H39 107.3 .
C41 C40 C45 116.5(15) .
C41 C40 C39 120.4(14) .
C45 C40 C39 123.0(14) .
C40 C41 C42 121.7(15) .
C40 C41 O16 124.1(15) .
C42 C41 O16 114.0(13) .
C43 C42 C41 119.7(15) .
C43 C42 O17 120.7(14) .
C41 C42 O17 119.5(14) .
C44 C43 C42 121.7(16) .
C44 C43 O18 124.0(14) .
C42 C43 O18 114.3(14) .
C43 C44 C45 117.7(15) .
C43 C44 C46 121.6(15) .
C45 C44 C46 120.6(15) .
C44 C45 C40 122.6(15) .
C44 C45 H45 118.7 .
C40 C45 H45 118.7 .
C62 C46 C44 113.6(15) .
C62 C46 C47 112.7(14) .
C44 C46 C47 109.6(13) .
C62 C46 H46 106.8 .
C44 C46 H46 106.8 .
C47 C46 H46 106.8 .
C48 C47 C52 119.3(15) .
C48 C47 C46 118.8(14) .
C52 C47 C46 121.7(15) .
C47 C48 O19 126.8(14) .
C47 C48 C49 123.2(15) .
O19 C48 C49 109.9(14) .
O20 C49 C48 123.3(14) .
O20 C49 C50 120.4(13) .
C48 C49 C50 116.2(14) .
C51 C50 O21 125.9(14) .
C51 C50 C49 122.2(15) .
O21 C50 C49 111.8(14) .
C50 C51 C52 119.4(15) .
C50 C51 C53 120.7(15) .
C52 C51 C53 119.6(15) .
C47 C52 C51 119.7(15) .
C47 C52 H52 120.2 .
C51 C52 H52 120.2 .
C63 C53 C51 113.5(14) .
C63 C53 C54 111.9(14) .
C51 C53 C54 110.5(13) .
C63 C53 H53 106.9 .
C51 C53 H53 106.9 .
C54 C53 H53 106.9 .
C59 C54 C55 120.3(15) .
C59 C54 C53 123.7(15) .
C55 C54 C53 116.0(15) .
O22 C55 C56 116.4(14) .
O22 C55 C54 125.4(15) .
C56 C55 C54 118.2(15) .
O23 C56 C57 120.6(15) .
O23 C56 C55 119.5(15) .
C57 C56 C55 119.8(15) .
C56 C57 C58 123.1(15) .
C56 C57 O24 114.1(14) .
C58 C57 O24 122.8(14) .
C57 C58 C59 116.1(15) .
C57 C58 C60 121.3(15) .
C59 C58 C60 122.5(15) .
C54 C59 C58 122.5(15) .
C54 C59 H59 118.7 .
C58 C59 H59 118.7 .
C64 C60 C58 115.3(14) .
C64 C60 C33 111.4(13) .
C58 C60 C33 111.4(13) .
C64 C60 H60 106.0 .
C58 C60 H60 106.0 .
C33 C60 H60 106.0 .
C39 C61 H61A 109.5 .
C39 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C39 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C46 C62 H62A 109.5 .
C46 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C46 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C53 C63 H63A 109.5 .
C53 C63 H63B 109.5 .
H63A C63 H63B 109.5 .
C53 C63 H63C 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
C60 C64 H64A 109.5 .
C60 C64 H64B 109.5 .
H64A C64 H64B 109.5 .
C60 C64 H64C 109.5 .
H64A C64 H64C 109.5 .
H64B C64 H64C 109.5 .
C66 N65 C70 115.9(19) .
C66 N65 Cu1 125.1(14) .
C70 N65 Cu1 117.4(14) .
N65 C66 C67 126(2) .
N65 C66 H66 117.2 .
C67 C66 H66 117.2 .
C68 C67 C66 121(2) .
C68 C67 H67 119.4 .
C66 C67 H67 119.4 .
C67 C68 C69 115(2) .
C67 C68 C71 124.4(18) .
C69 C68 C71 119.9(18) .
C68 C69 C70 117(2) .
C68 C69 H69 121.6 .
C70 C69 H69 121.6 .
N65 C70 C69 125(2) .
N65 C70 H70 117.5 .
C69 C70 H70 117.5 .
C72 C71 C76 120.0 .
C72 C71 C68 119.4(11) .
C76 C71 C68 120.6(11) .
C71 C72 C73 120.0 .
C71 C72 H72 120.0 .
C73 C72 H72 120.0 .
C72 C73 N74 120.0 .
C72 C73 H73 120.0 .
N74 C73 H73 120.0 .
C75 N74 C73 120.0 .
C75 N74 Cu4 123.5(7) 1_665
C73 N74 Cu4 114.6(7) 1_665
N74 C75 C76 120.0 .
N74 C75 H75 120.0 .
C76 C75 H75 120.0 .
C75 C76 C71 120.0 .
C75 C76 H76 120.0 .
C71 C76 H76 120.0 .
C78 N77 C82 120.0 .
C78 N77 Cu5 111.2(6) .
C82 N77 Cu5 128.6(6) .
N77 C78 C79 120.0 .
N77 C78 H78 120.0 .
C79 C78 H78 120.0 .
C80 C79 C78 120.0 .
C80 C79 H79 120.0 .
C78 C79 H79 120.0 .
C79 C80 C81 120.0 .
C79 C80 C83 118.9(10) .
C81 C80 C83 121.0(10) .
C82 C81 C80 120.0 .
C82 C81 H81 120.0 .
C80 C81 H81 120.0 .
C81 C82 N77 120.0 .
C81 C82 H82 120.0 .
N77 C82 H82 120.0 .
C84 C83 C88 120.0 .
C84 C83 C80 116.6(11) .
C88 C83 C80 123.3(11) .
C83 C84 C85 120.0 .
C83 C84 H84 120.0 .
C85 C84 H84 120.0 .
N86 C85 C84 120.0 .
N86 C85 H85 120.0 .
C84 C85 H85 120.0 .
C85 N86 C87 120.0 .
C85 N86 Cu8 107.8(7) 1_445
C87 N86 Cu8 132.2(7) 1_445
C88 C87 N86 120.0 .
C88 C87 H87 120.0 .
N86 C87 H87 120.0 .
C87 C88 C83 120.0 .
C87 C88 H88 120.0 .
C83 C88 H88 120.0 .
C90 N89 C94 120.0 .
C90 N89 Cu7 112.9(4) .
C94 N89 Cu7 126.9(4) .
C91 C90 N89 120.0 .
C91 C90 H90 120.0 .
N89 C90 H90 120.0 .
C90 C91 C92 120.0 .
C90 C91 H91 120.0 .
C92 C91 H91 120.0 .
C93 C92 C91 120.0 .
C93 C92 C95 120.2 .
C91 C92 C95 119.7 .
C92 C93 C94 120.0 .
C92 C93 H93 120.0 .
C94 C93 H93 120.0 .
C93 C94 N89 120.0 .
C93 C94 H94 120.0 .
N89 C94 H94 120.0 .
C100 C95 C96 120.6 .
C100 C95 C92 120.7 .
C96 C95 C92 118.5 .
C97 C96 C95 118.5(12) .
C97 C96 H96 120.8 .
C95 C96 H96 120.8 .
C96 C97 N98 125(2) .
C96 C97 H97 117.3 .
N98 C97 H97 117.3 .
C97 N98 C99 112.7(19) .
C100 C99 N98 126.8(19) .
C100 C99 H99 116.6 .
N98 C99 H99 116.6 .
C99 C100 C95 116.1(11) .
C99 C100 H100 122.0 .
C95 C100 H100 122.0 .
S1 C120 H12A 109.5 .
S1 C120 H12B 109.5 .
H12A C120 H12B 109.5 .
S1 C120 H12C 109.5 .
H12A C120 H12C 109.5 .
H12B C120 H12C 109.5 .
S1 C121 H12D 109.5 .
S1 C121 H12E 109.5 .
H12D C121 H12E 109.5 .
S1 C121 H12F 109.5 .
H12D C121 H12F 109.5 .
H12E C121 H12F 109.5 .
S2 C130 H13A 109.5 .
S2 C130 H13B 109.5 .
H13A C130 H13B 109.5 .
S2 C130 H13C 109.5 .
H13A C130 H13C 109.5 .
H13B C130 H13C 109.5 .
S2 C131 H13D 109.5 .
S2 C131 H13E 109.5 .
H13D C131 H13E 109.5 .
S2 C131 H13F 109.5 .
H13D C131 H13F 109.5 .
H13E C131 H13F 109.5 .
S3 C140 H14A 109.5 .
S3 C140 H14B 109.5 .
H14A C140 H14B 109.5 .
S3 C140 H14C 109.5 .
H14A C140 H14C 109.5 .
H14B C140 H14C 109.5 .
S3 C141 H14D 109.5 .
S3 C141 H14E 109.5 .
H14D C141 H14E 109.5 .
S3 C141 H14F 109.5 .
H14D C141 H14F 109.5 .
H14E C141 H14F 109.5 .
S4 C161 H16A 109.5 .
S4 C161 H16B 109.5 .
H16A C161 H16B 109.5 .
S4 C161 H16C 109.5 .
H16A C161 H16C 109.5 .
H16B C161 H16C 109.5 .
S4 C160 H16D 109.5 .
S4 C160 H16E 109.5 .
H16D C160 H16E 109.5 .
S4 C160 H16F 109.5 .
H16D C160 H16F 109.5 .
H16E C160 H16F 109.5 .
S5 C163 H16G 109.5 .
S5 C163 H16H 109.5 .
H16G C163 H16H 109.5 .
S5 C163 H16I 109.5 .
H16G C163 H16I 109.5 .
H16H C163 H16I 109.5 .
S5 C162 H16J 109.5 .
S5 C162 H16K 109.5 .
H16J C162 H16K 109.5 .
S5 C162 H16L 109.5 .
H16J C162 H16L 109.5 .
H16K C162 H16L 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O18 1.970(10) .
Cu1 O6 1.972(11) .
Cu1 O17 1.977(10) .
Cu1 O5 1.979(11) .
Cu1 N65 2.193(13) .
S1 O30 1.508(12) .
S1 C121 1.817(16) .
S1 C120 1.832(15) .
O1 C2 1.377(18) .
O1 Cu4 1.958(11) .
C1 C2 1.38(2) .
C1 C6 1.42(2) .
C1 C28 1.49(2) .
Cu2 O4 1.932(12) .
Cu2 O19 1.934(11) .
Cu2 O20 1.984(10) .
Cu2 O5 2.002(11) .
Cu2 O32 2.199(14) .
S2 O31 1.494(14) .
S2 C130 1.794(15) .
S2 C131 1.812(15) .
O2 C3 1.328(18) .
O2 Cu4 1.968(11) .
O2 Cu3 2.033(11) .
C2 C3 1.41(2) .
Cu3 O21 1.928(11) .
Cu3 O3 1.934(11) .
Cu3 O20 1.994(11) .
Cu3 O33 2.143(16) .
S3 O32 1.558(15) .
S3 C141 1.788(18) .
S3 C140 1.830(16) .
O3 C4 1.396(19) .
C3 C4 1.44(2) .
Cu4 O22 1.977(10) .
Cu4 O23 2.007(11) .
Cu4 N74 2.22(4) 1_445
S4 O33 1.390(15) .
S4 C160 1.826(18) .
S4 C161 1.852(19) .
O4 C9 1.413(19) .
C4 C5 1.34(2) .
Cu5 O24 1.931(10) .
Cu5 O12 1.962(11) .
Cu5 O23 1.982(10) .
Cu5 O11 1.987(10) .
Cu5 N77 2.204(9) .
S5 O33 1.493(15) .
S5 C163 1.786(18) .
S5 C162 1.833(19) .
O5 C10 1.387(18) .
C5 C6 1.36(2) .
C5 C7 1.52(3) .
Cu6 O10 1.936(10) .
Cu6 O13 1.963(10) .
Cu6 O14 1.973(10) .
Cu6 O11 1.975(10) .
Cu6 O30 2.205(11) .
O6 C11 1.350(18) .
C6 H6 0.9500 .
Cu7 O15 1.971(10) .
Cu7 O8 1.971(10) .
Cu7 O9 1.980(10) .
Cu7 O14 1.996(10) .
Cu7 N89 2.242(7) .
O7 C16 1.447(18) .
O7 Cu8 1.948(11) .
C7 C29 1.50(2) .
C7 C8 1.58(3) .
C7 H7 1.0000 .
Cu8 O16 1.937(10) .
Cu8 O8 1.997(10) .
Cu8 O17 2.011(10) .
Cu8 N86 2.27(4) 1_665
O8 C17 1.348(17) .
C8 C13 1.38(2) .
C8 C9 1.41(2) .
O9 C18 1.371(18) .
C9 C10 1.35(2) .
O10 C23 1.395(18) .
C10 C11 1.34(2) .
O11 C24 1.322(17) .
C11 C12 1.42(2) .
O12 C25 1.372(17) .
C12 C13 1.42(2) .
C12 C14 1.53(2) .
O13 C34 1.380(17) .
C13 H13 0.9500 .
O14 C35 1.385(17) .
C14 C30 1.51(2) .
C14 C15 1.54(2) .
C14 H14 1.0000 .
O15 C36 1.413(17) .
C15 C16 1.31(2) .
C15 C20 1.43(2) .
O16 C41 1.445(18) .
C16 C17 1.36(2) .
O17 C42 1.394(16) .
C17 C18 1.43(2) .
O18 C43 1.384(17) .
C18 C19 1.35(2) .
O19 C48 1.398(17) .
C19 C20 1.40(2) .
C19 C21 1.54(2) .
O20 C49 1.336(17) .
C20 H20 0.9500 .
O21 C50 1.393(17) .
C21 C31 1.52(2) .
C21 C22 1.55(2) .
C21 H21 1.0000 .
O22 C55 1.346(17) .
C22 C23 1.36(2) .
C22 C27 1.42(2) .
O23 C56 1.336(17) .
C23 C24 1.43(2) .
O24 C57 1.404(17) .
C24 C25 1.40(2) .
C25 C26 1.32(2) .
C26 C27 1.42(2) .
C26 C28 1.53(2) .
C27 H27 0.9500 .
C28 C32 1.50(2) .
C28 H28 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.360(19) .
C33 C38 1.43(2) .
C33 C60 1.59(2) .
C34 C35 1.38(2) .
C35 C36 1.36(2) .
C36 C37 1.35(2) .
C37 C38 1.37(2) .
C37 C39 1.60(2) .
C38 H38 0.9500 .
C39 C61 1.48(2) .
C39 C40 1.58(2) .
C39 H39 1.0000 .
C40 C41 1.337(19) .
C40 C45 1.39(2) .
C41 C42 1.38(2) .
C42 C43 1.34(2) .
C43 C44 1.333(19) .
C44 C45 1.38(2) .
C44 C46 1.56(2) .
C45 H45 0.9500 .
C46 C62 1.50(2) .
C46 C47 1.57(2) .
C46 H46 1.0000 .
C47 C48 1.34(2) .
C47 C52 1.40(2) .
C48 C49 1.42(2) .
C49 C50 1.44(2) .
C50 C51 1.32(2) .
C51 C52 1.45(2) .
C51 C53 1.56(2) .
C52 H52 0.9500 .
C53 C63 1.48(2) .
C53 C54 1.56(2) .
C53 H53 1.0000 .
C54 C59 1.34(2) .
C54 C55 1.41(2) .
C55 C56 1.41(2) .
C56 C57 1.37(2) .
C57 C58 1.39(2) .
C58 C59 1.42(2) .
C58 C60 1.51(2) .
C59 H59 0.9500 .
C60 C64 1.51(2) .
C60 H60 1.0000 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
N65 C66 1.27(2) .
N65 C70 1.31(3) .
C66 C67 1.41(3) .
C66 H66 0.9500 .
C67 C68 1.35(2) .
C67 H67 0.9500 .
C68 C69 1.42(3) .
C68 C71 1.50(2) .
C69 C70 1.45(3) .
C69 H69 0.9500 .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C72 H72 0.9500 .
C73 N74 1.3900 .
C73 H73 0.9500 .
N74 C75 1.3900 .
N74 Cu4 2.222(9) 1_665
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 H76 0.9500 .
N77 C78 1.3900 .
N77 C82 1.3900 .
C78 C79 1.3900 .
C78 H78 0.9500 .
C79 C80 1.3900 .
C79 H79 0.9500 .
C80 C81 1.3900 .
C80 C83 1.548(12) .
C81 C82 1.3900 .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C84 1.3900 .
C83 C88 1.3900 .
C84 C85 1.3900 .
C84 H84 0.9500 .
C85 N86 1.3900 .
C85 H85 0.9500 .
N86 C87 1.3900 .
N86 Cu8 2.274(9) 1_445
C87 C88 1.3900 .
C87 H87 0.9500 .
C88 H88 0.9500 .
N89 C90 1.3900 .
N89 C94 1.3900 .
C90 C91 1.3900 .
C90 H90 0.9500 .
C91 C92 1.3900 .
C91 H91 0.9500 .
C92 C93 1.3900 .
C92 C95 1.5250 .
C93 C94 1.3900 .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 C100 1.3844 .
C95 C96 1.4314 .
C96 C97 1.34(2) .
C96 H96 0.9500 .
C97 N98 1.38(2) .
C97 H97 0.9500 .
N98 C99 1.42(2) .
C99 C100 1.36(2) .
C99 H99 0.9500 .
C100 H100 0.9500 .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C121 H12F 0.9800 .
C130 H13A 0.9800 .
C130 H13B 0.9800 .
C130 H13C 0.9800 .
C131 H13D 0.9800 .
C131 H13E 0.9800 .
C131 H13F 0.9800 .
C140 H14A 0.9800 .
C140 H14B 0.9800 .
C140 H14C 0.9800 .
C141 H14D 0.9800 .
C141 H14E 0.9800 .
C141 H14F 0.9800 .
C161 H16A 0.9800 .
C161 H16B 0.9800 .
C161 H16C 0.9800 .
C160 H16D 0.9800 .
C160 H16E 0.9800 .
C160 H16F 0.9800 .
C163 H16G 0.9800 .
C163 H16H 0.9800 .
C163 H16I 0.9800 .
C162 H16J 0.9800 .
C162 H16K 0.9800 .
C162 H16L 0.9800 .
