#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:00:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179999 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/93/7029365.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_7029365
loop_
_publ_author_name
'Fairbairn, Robyn E.'
'McLellan, Ross'
'McIntosh, Ruaraidh D.'
'Palacios, Maria A.'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
_publ_section_title
;
 Oxacalix[4]arene-supported di-, tetra- and undecanuclear copper(ii)
 clusters.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5292
_journal_page_last               5298
_journal_paper_doi               10.1039/c3dt53088d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C198 H268 Cu4 N8 O23'
_chemical_formula_weight         3382.36
_chemical_name_common            MonoOxaCu2
_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                113.17(4)
_cell_angle_beta                 95.82(4)
_cell_angle_gamma                106.81(4)
_cell_formula_units_Z            1
_cell_length_a                   16.02(3)
_cell_length_b                   17.80(3)
_cell_length_c                   19.23(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4679(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (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 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.1299
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42073
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9361
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1084
_refine_ls_number_reflns         17952
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0734
_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)+(0.0993P)²+3.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                10088
_reflns_number_total             17952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53088d.txt
_cod_data_source_block           Cu2
_cod_original_cell_volume        4679(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029365
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 0.05176(4) 0.02821(4) 0.07949(3) 0.02100(17) Uani 1 1 d . . .
O1 O 0.0917(2) 0.2316(2) 0.10210(18) 0.0272(8) Uani 1 1 d . . .
H1O H 0.0870 0.2007 0.1262 0.033 Uiso 1 1 calc R . .
N1 N 0.0402(4) 0.6779(4) 0.9959(4) 0.0645(17) Uani 1 1 d . . .
C1 C 0.1916(3) 0.3499(3) 0.2239(3) 0.0237(12) Uani 1 1 d . . .
Cu2 Cu 0.04817(4) 0.07991(4) 0.49224(3) 0.02009(17) Uani 1 1 d . . .
O2 O 0.0761(2) 0.1172(2) -0.04976(19) 0.0250(8) Uani 1 1 d . . .
H2O H 0.0752 0.1572 -0.0082 0.030 Uiso 1 1 calc R . .
C157 C 0.0218(10) 0.4068(9) 0.6919(8) 0.018(4) Uiso 0.33 1 d PD A 3
H157 H 0.0558 0.3901 0.7227 0.022 Uiso 0.33 1 calc PR A 3
N156 N -0.0424(4) 0.3451(4) 0.6283(4) 0.0764(19) Uiso 1 1 d D . .
C2 C 0.2664(3) 0.4264(3) 0.2611(3) 0.0278(12) Uani 1 1 d . . .
H2 H 0.2836 0.4545 0.3165 0.033 Uiso 1 1 calc R . .
O3 O 0.0473(2) -0.0446(2) -0.02731(17) 0.0205(7) Uani 1 1 d . . .
C3 C 0.3172(4) 0.4637(3) 0.2210(3) 0.0317(13) Uani 1 1 d . . .
O4 O 0.1403(2) -0.0109(2) 0.11931(17) 0.0204(7) Uani 1 1 d . . .
C4 C 0.2868(4) 0.4226(3) 0.1398(3) 0.0348(14) Uani 1 1 d . . .
H4 H 0.3187 0.4479 0.1107 0.042 Uiso 1 1 calc R . .
O5 O 0.0766(2) 0.1291(2) 0.17466(17) 0.0204(7) Uani 1 1 d . . .
C5 C 0.2113(4) 0.3454(3) 0.0996(3) 0.0296(13) Uani 1 1 d . . .
O6 O 0.1332(2) 0.1706(2) 0.68385(18) 0.0246(8) Uani 1 1 d . . .
H6O H 0.1520 0.1733 0.6454 0.030 Uiso 1 1 calc R . .
C6 C 0.1657(3) 0.3089(3) 0.1433(3) 0.0262(12) Uani 1 1 d . . .
O7 O -0.0361(2) 0.0464(2) 0.64094(18) 0.0224(8) Uani 1 1 d . . .
H7O H 0.0177 0.0810 0.6578 0.027 Uiso 1 1 calc R . .
C7 C 0.1770(4) 0.3058(3) 0.0108(3) 0.0305(13) Uani 1 1 d . . .
H7A H 0.1104 0.2824 -0.0019 0.037 Uiso 1 1 calc R . .
H7B H 0.1954 0.3538 -0.0048 0.037 Uiso 1 1 calc R . .
O8 O -0.0733(2) -0.00030(19) 0.46922(17) 0.0178(7) Uani 1 1 d . . .
C8 C 0.2073(3) 0.2338(3) -0.0390(3) 0.0262(12) Uani 1 1 d . . .
O9 O 0.0079(2) 0.1388(2) 0.43616(18) 0.0222(8) Uani 1 1 d . . .
C9 C 0.2871(3) 0.2555(4) -0.0625(3) 0.0347(14) Uani 1 1 d . . .
H9 H 0.3239 0.3156 -0.0419 0.042 Uiso 1 1 calc R . .
O10 O 0.1576(2) 0.1745(2) 0.54972(18) 0.0239(8) Uani 1 1 d . . .
C10 C 0.3150(3) 0.1941(4) -0.1140(3) 0.0366(15) Uani 1 1 d . . .
C11 C 0.2595(3) 0.1054(4) -0.1446(3) 0.0318(13) Uani 1 1 d . . .
H11 H 0.2763 0.0619 -0.1815 0.038 Uiso 1 1 calc R . .
C12 C 0.1810(3) 0.0803(3) -0.1219(3) 0.0232(12) Uani 1 1 d . . .
C13 C 0.1562(3) 0.1445(3) -0.0694(3) 0.0244(12) Uani 1 1 d . . .
C14 C 0.1235(3) -0.0173(3) -0.1559(3) 0.0266(12) Uani 1 1 d . . .
H14A H 0.0599 -0.0238 -0.1563 0.032 Uiso 1 1 calc R . .
H14B H 0.1270 -0.0473 -0.2105 0.032 Uiso 1 1 calc R . .
C15 C 0.1538(3) -0.0606(3) -0.1096(3) 0.0222(11) Uani 1 1 d . . .
C16 C 0.2251(3) -0.0881(3) -0.1257(3) 0.0242(12) Uani 1 1 d . . .
H16 H 0.2468 -0.0854 -0.1691 0.029 Uiso 1 1 calc R . .
C17 C 0.2667(3) -0.1192(3) -0.0824(3) 0.0254(12) Uani 1 1 d . . .
C159 C -0.056(2) 0.3367(17) 0.5480(11) 0.015(6) Uiso 0.17 1 d PD A 1
H159 H -0.0830 0.2813 0.5037 0.018 Uiso 0.17 1 calc PR A 1
C18 C 0.2323(3) -0.1246(3) -0.0208(3) 0.0238(12) Uani 1 1 d . . .
H18 H 0.2595 -0.1452 0.0106 0.029 Uiso 1 1 calc R . .
C19 C 0.1596(3) -0.1007(3) -0.0034(3) 0.0204(11) Uani 1 1 d . . .
C20 C 0.1179(3) -0.0695(3) -0.0482(3) 0.0225(11) Uani 1 1 d . . .
C21 C 0.1289(3) -0.1022(3) 0.0672(3) 0.0206(11) Uani 1 1 d . . .
H21A H 0.0651 -0.1409 0.0523 0.025 Uiso 1 1 calc R . .
H21B H 0.1656 -0.1240 0.0936 0.025 Uiso 1 1 calc R . .
C22 C 0.1458(3) 0.0073(3) 0.2008(3) 0.0216(11) Uani 1 1 d . . .
H22A H 0.1831 -0.0219 0.2164 0.026 Uiso 1 1 calc R . .
H22B H 0.0849 -0.0154 0.2083 0.026 Uiso 1 1 calc R . .
C23 C 0.1873(3) 0.1050(3) 0.2501(3) 0.0168(10) Uani 1 1 d . . .
C24 C 0.2641(3) 0.1415(3) 0.3103(3) 0.0205(11) Uani 1 1 d . . .
H24 H 0.2908 0.1037 0.3191 0.025 Uiso 1 1 calc R . .
C25 C 0.3037(3) 0.2319(3) 0.3586(3) 0.0223(11) Uani 1 1 d . . .
C26 C 0.2596(3) 0.2836(3) 0.3459(3) 0.0220(11) Uani 1 1 d . . .
H26 H 0.2826 0.3446 0.3797 0.026 Uiso 1 1 calc R . .
C27 C 0.1840(3) 0.2505(3) 0.2865(3) 0.0178(11) Uani 1 1 d . . .
C28 C 0.1481(3) 0.1598(3) 0.2354(3) 0.0193(11) Uani 1 1 d . . .
C29 C 0.1436(3) 0.3119(3) 0.2731(3) 0.0242(12) Uani 1 1 d . . .
H29A H 0.1485 0.3600 0.3239 0.029 Uiso 1 1 calc R . .
H29B H 0.0791 0.2798 0.2463 0.029 Uiso 1 1 calc R . .
C30 C 0.4020(4) 0.5470(4) 0.2671(3) 0.0359(14) Uani 1 1 d . . .
C31 C 0.4715(4) 0.5207(4) 0.3039(4) 0.0496(18) Uani 1 1 d . . .
H31A H 0.5263 0.5723 0.3339 0.074 Uiso 1 1 calc R . .
H31B H 0.4859 0.4761 0.2627 0.074 Uiso 1 1 calc R . .
H31C H 0.4466 0.4970 0.3386 0.074 Uiso 1 1 calc R . .
C32 C 0.3810(4) 0.6189(4) 0.3308(4) 0.0519(18) Uani 1 1 d . . .
H32A H 0.3599 0.5983 0.3684 0.078 Uiso 1 1 calc R . .
H32B H 0.3341 0.6328 0.3070 0.078 Uiso 1 1 calc R . .
H32C H 0.4354 0.6715 0.3575 0.078 Uiso 1 1 calc R . .
C33 C 0.4428(4) 0.5828(4) 0.2131(4) 0.0532(19) Uani 1 1 d . . .
H33A H 0.4956 0.6363 0.2439 0.080 Uiso 1 1 calc R . .
H33B H 0.3982 0.5961 0.1860 0.080 Uiso 1 1 calc R . .
H33C H 0.4610 0.5389 0.1748 0.080 Uiso 1 1 calc R . .
C34 C 0.4021(4) 0.2175(5) -0.1412(4) 0.0478(18) Uani 1 1 d . . .
C35 C 0.4540(4) 0.3189(5) -0.1003(4) 0.075(3) Uani 1 1 d . . .
H35A H 0.4637 0.3407 -0.0437 0.113 Uiso 1 1 calc R . .
H35B H 0.4186 0.3475 -0.1180 0.113 Uiso 1 1 calc R . .
H35C H 0.5122 0.3322 -0.1137 0.113 Uiso 1 1 calc R . .
C36 C 0.3772(4) 0.1868(5) -0.2289(4) 0.0514(18) Uani 1 1 d . . .
H36A H 0.4318 0.2033 -0.2467 0.077 Uiso 1 1 calc R . .
H36B H 0.3367 0.2144 -0.2411 0.077 Uiso 1 1 calc R . .
H36C H 0.3470 0.1230 -0.2553 0.077 Uiso 1 1 calc R . .
C37 C 0.4615(4) 0.1727(6) -0.1201(6) 0.089(3) Uani 1 1 d . . .
H37A H 0.4763 0.1932 -0.0635 0.134 Uiso 1 1 calc R . .
H37B H 0.5171 0.1869 -0.1373 0.134 Uiso 1 1 calc R . .
H37C H 0.4295 0.1091 -0.1460 0.134 Uiso 1 1 calc R . .
C38 C 0.3494(4) -0.1433(4) -0.1020(3) 0.0345(14) Uani 1 1 d . . .
C39 C 0.3921(4) -0.1657(4) -0.0415(4) 0.0408(15) Uani 1 1 d . . .
H39A H 0.4091 -0.1160 0.0103 0.061 Uiso 1 1 calc R . .
H39B H 0.4458 -0.1779 -0.0547 0.061 Uiso 1 1 calc R . .
H39C H 0.3488 -0.2174 -0.0414 0.061 Uiso 1 1 calc R . .
C155 C -0.0573(7) 0.2535(6) 0.6064(6) 0.115(3) Uiso 1 1 d D A .
H15A H -0.0056 0.2489 0.6341 0.172 Uiso 1 1 calc R . .
H15B H -0.0645 0.2225 0.5500 0.172 Uiso 1 1 calc R . .
H15C H -0.1118 0.2274 0.6203 0.172 Uiso 1 1 calc R . .
O161 O 0.0364(9) 0.4824(8) 0.7101(8) 0.056(4) Uiso 0.33 1 d PD A 3
C40 C 0.4202(4) -0.0631(4) -0.1018(4) 0.0469(17) Uani 1 1 d . . .
H40A H 0.3959 -0.0500 -0.1428 0.070 Uiso 1 1 calc R . .
H40B H 0.4746 -0.0759 -0.1115 0.070 Uiso 1 1 calc R . .
H40C H 0.4351 -0.0124 -0.0510 0.070 Uiso 1 1 calc R . .
C41 C 0.3217(5) -0.2234(4) -0.1826(3) 0.0561(19) Uani 1 1 d . . .
H41A H 0.2766 -0.2735 -0.1817 0.084 Uiso 1 1 calc R . .
H41B H 0.3746 -0.2380 -0.1947 0.084 Uiso 1 1 calc R . .
H41C H 0.2964 -0.2095 -0.2226 0.084 Uiso 1 1 calc R . .
C42 C 0.3938(3) 0.2719(3) 0.4196(3) 0.0296(13) Uani 1 1 d . . .
C43 C 0.3930(4) 0.2264(4) 0.4702(4) 0.0553(19) Uani 1 1 d . . .
H43A H 0.3420 0.2270 0.4943 0.083 Uiso 1 1 calc R . .
H43B H 0.4492 0.2566 0.5110 0.083 Uiso 1 1 calc R . .
H43C H 0.3873 0.1657 0.4385 0.083 Uiso 1 1 calc R . .
C44 C 0.4193(4) 0.3704(4) 0.4717(4) 0.0550(19) Uani 1 1 d . . .
H44A H 0.3742 0.3796 0.5017 0.082 Uiso 1 1 calc R . .
H44B H 0.4218 0.4012 0.4390 0.082 Uiso 1 1 calc R . .
H44C H 0.4783 0.3933 0.5077 0.082 Uiso 1 1 calc R . .
C45 C 0.4678(4) 0.2627(5) 0.3744(4) 0.067(2) Uani 1 1 d . . .
H45A H 0.5267 0.2909 0.4115 0.101 Uiso 1 1 calc R . .
H45B H 0.4665 0.2910 0.3399 0.101 Uiso 1 1 calc R . .
H45C H 0.4569 0.2005 0.3432 0.101 Uiso 1 1 calc R . .
C46 C 0.2256(3) 0.3262(3) 0.7468(3) 0.0253(12) Uani 1 1 d . . .
C47 C 0.2421(3) 0.4089(3) 0.8077(3) 0.0260(12) Uani 1 1 d . . .
H47 H 0.2898 0.4575 0.8109 0.031 Uiso 1 1 calc R . .
C48 C 0.1927(3) 0.4235(3) 0.8635(3) 0.0219(11) Uani 1 1 d . . .
C49 C 0.1251(3) 0.3502(3) 0.8582(3) 0.0213(11) Uani 1 1 d . . .
H49 H 0.0902 0.3577 0.8958 0.026 Uiso 1 1 calc R . .
C160 C -0.0911(19) 0.4054(16) 0.6346(18) 0.020(7) Uiso 0.17 1 d PD A 2
H160 H -0.1530 0.3775 0.6083 0.024 Uiso 0.17 1 calc PR A 2
C50 C 0.1068(3) 0.2650(3) 0.7989(3) 0.0197(11) Uani 1 1 d . . .
C51 C 0.1554(3) 0.2546(3) 0.7427(3) 0.0199(11) Uani 1 1 d . . .
C52 C 0.0368(3) 0.1872(3) 0.8000(3) 0.0202(11) Uani 1 1 d . . .
H52A H 0.0572 0.1368 0.7810 0.024 Uiso 1 1 calc R . .
H52B H 0.0338 0.2016 0.8547 0.024 Uiso 1 1 calc R . .
C53 C -0.0571(3) 0.1591(3) 0.7517(3) 0.0176(10) Uani 1 1 d . . .
C54 C -0.1139(3) 0.2010(3) 0.7845(3) 0.0208(11) Uani 1 1 d . . .
H54 H -0.0913 0.2492 0.8350 0.025 Uiso 1 1 calc R . .
C55 C -0.2039(3) 0.1744(3) 0.7456(3) 0.0208(11) Uani 1 1 d . . .
C56 C -0.2345(3) 0.1016(3) 0.6726(3) 0.0210(11) Uani 1 1 d . . .
H56 H -0.2959 0.0805 0.6461 0.025 Uiso 1 1 calc R . .
C57 C -0.1797(3) 0.0583(3) 0.6367(3) 0.0185(11) Uani 1 1 d . . .
C58 C -0.0903(3) 0.0893(3) 0.6767(3) 0.0171(10) Uani 1 1 d . . .
C59 C -0.2179(3) -0.0198(3) 0.5557(3) 0.0205(11) Uani 1 1 d . . .
H59A H -0.1815 -0.0576 0.5488 0.025 Uiso 1 1 calc R . .
H59B H -0.2802 -0.0550 0.5518 0.025 Uiso 1 1 calc R . .
C60 C -0.2179(3) 0.0091(3) 0.4915(3) 0.0204(11) Uani 1 1 d . . .
N171 N 0.4002(14) 0.2364(14) 0.1330(11) 0.163(4) Uani 0.50 1 d PD B 1
C61 C -0.2897(3) 0.0312(3) 0.4718(3) 0.0283(12) Uani 1 1 d . . .
H61 H -0.3389 0.0207 0.4948 0.034 Uiso 1 1 calc R . .
C62 C -0.2939(4) 0.0681(4) 0.4201(3) 0.0333(13) Uani 1 1 d . C .
C63 C -0.2211(4) 0.0823(3) 0.3878(3) 0.0276(12) Uani 1 1 d . . .
H63 H -0.2204 0.1092 0.3537 0.033 Uiso 1 1 calc R . .
C64 C -0.1491(3) 0.0584(3) 0.4035(3) 0.0226(11) Uani 1 1 d . . .
C65 C -0.1476(3) 0.0200(3) 0.4550(3) 0.0199(11) Uani 1 1 d . . .
C66 C -0.0709(3) 0.0806(3) 0.3702(3) 0.0255(12) Uani 1 1 d . . .
H66A H -0.0611 0.0267 0.3368 0.031 Uiso 1 1 calc R . .
H66B H -0.0818 0.1104 0.3382 0.031 Uiso 1 1 calc R . .
C67 C 0.0810(3) 0.1908(3) 0.4164(3) 0.0266(12) Uani 1 1 d . . .
H67A H 0.0566 0.2108 0.3803 0.032 Uiso 1 1 calc R . .
H67B H 0.1158 0.1551 0.3902 0.032 Uiso 1 1 calc R . .
C172 C 0.3111(14) 0.1843(16) 0.1038(14) 0.163(4) Uani 0.50 1 d PD B 1
H17A H 0.2921 0.1566 0.1374 0.244 Uiso 0.50 1 calc PR B 1
H17B H 0.3021 0.1390 0.0510 0.244 Uiso 0.50 1 calc PR B 1
H17C H 0.2753 0.2202 0.1021 0.244 Uiso 0.50 1 calc PR B 1
C68 C 0.1412(4) 0.2690(3) 0.4909(3) 0.0268(12) Uani 1 1 d . . .
C94 C -0.0567(6) 0.5442(6) 0.8598(5) 0.088(3) Uani 1 1 d . . .
H94A H -0.0514 0.4919 0.8627 0.132 Uiso 1 1 calc R . .
H94B H -0.0379 0.5475 0.8138 0.132 Uiso 1 1 calc R . .
H94C H -0.1193 0.5406 0.8556 0.132 Uiso 1 1 calc R . .
C69 C 0.1596(4) 0.3539(3) 0.4988(3) 0.0369(15) Uani 1 1 d . . .
H69 H 0.1317 0.3614 0.4573 0.044 Uiso 1 1 calc R . .
C70 C 0.2168(5) 0.4279(4) 0.5645(3) 0.0453(17) Uani 1 1 d . . .
C71 C 0.2558(4) 0.4128(3) 0.6228(3) 0.0389(15) Uani 1 1 d . . .
H71 H 0.2970 0.4616 0.6679 0.047 Uiso 1 1 calc R . .
C72 C 0.2378(4) 0.3289(3) 0.6187(3) 0.0271(12) Uani 1 1 d . . .
C73 C 0.1777(3) 0.2562(3) 0.5528(3) 0.0251(12) Uani 1 1 d . . .
C96 C 0.0805(6) 0.6839(6) 0.7741(6) 0.095(3) Uani 1 1 d . . .
H96A H 0.0787 0.7274 0.8243 0.142 Uiso 1 1 calc R . .
H96B H 0.1319 0.6661 0.7815 0.142 Uiso 1 1 calc R . .
H96C H 0.0247 0.6326 0.7533 0.142 Uiso 1 1 calc R . .
C74 C 0.2795(3) 0.3179(3) 0.6862(3) 0.0280(12) Uani 1 1 d . . .
H74A H 0.3407 0.3628 0.7109 0.034 Uiso 1 1 calc R . .
H74B H 0.2851 0.2596 0.6662 0.034 Uiso 1 1 calc R . .
N2 N 0.0971(5) 0.7578(4) 0.6786(4) 0.071(2) Uani 1 1 d . . .
C75 C 0.2143(4) 0.5170(3) 0.9275(3) 0.0317(13) Uani 1 1 d . . .
C76 C 0.2086(4) 0.5779(4) 0.8899(3) 0.0430(15) Uani 1 1 d . . .
H76A H 0.2535 0.5805 0.8591 0.065 Uiso 1 1 calc R . .
H76B H 0.2202 0.6368 0.9308 0.065 Uiso 1 1 calc R . .
H76C H 0.1484 0.5552 0.8558 0.065 Uiso 1 1 calc R . .
C77 C 0.3086(4) 0.5514(4) 0.9790(3) 0.0482(17) Uani 1 1 d . . .
H77A H 0.3130 0.5115 1.0015 0.072 Uiso 1 1 calc R . .
H77B H 0.3207 0.6097 1.0210 0.072 Uiso 1 1 calc R . .
H77C H 0.3527 0.5550 0.9476 0.072 Uiso 1 1 calc R . .
C95 C 0.0063(8) 0.6297(8) 0.9367(6) 0.116(4) Uani 1 1 d . . .
C78 C 0.1475(4) 0.5197(4) 0.9789(3) 0.0430(16) Uani 1 1 d . . .
H78A H 0.0861 0.4939 0.9462 0.065 Uiso 1 1 calc R . .
H78B H 0.1596 0.5806 1.0157 0.065 Uiso 1 1 calc R . .
H78C H 0.1540 0.4863 1.0080 0.065 Uiso 1 1 calc R . .
C79 C -0.2622(3) 0.2253(3) 0.7828(3) 0.0267(12) Uani 1 1 d . . .
C80 C -0.2163(4) 0.3234(3) 0.8027(3) 0.0323(13) Uani 1 1 d . . .
H80A H -0.1567 0.3469 0.8378 0.048 Uiso 1 1 calc R . .
H80B H -0.2531 0.3561 0.8282 0.048 Uiso 1 1 calc R . .
H80C H -0.2102 0.3290 0.7546 0.048 Uiso 1 1 calc R . .
C81 C -0.2724(4) 0.2189(4) 0.8593(3) 0.0324(13) Uani 1 1 d . . .
H81A H -0.3023 0.1575 0.8479 0.049 Uiso 1 1 calc R . .
H81B H -0.3086 0.2529 0.8841 0.049 Uiso 1 1 calc R . .
H81C H -0.2129 0.2423 0.8945 0.049 Uiso 1 1 calc R . .
C82 C -0.3554(4) 0.1911(4) 0.7298(3) 0.0366(14) Uani 1 1 d . . .
H82A H -0.3499 0.1944 0.6807 0.055 Uiso 1 1 calc R . .
H82B H -0.3897 0.2268 0.7556 0.055 Uiso 1 1 calc R . .
H82C H -0.3868 0.1300 0.7190 0.055 Uiso 1 1 calc R . .
C83 C -0.3722(4) 0.0973(4) 0.4046(3) 0.0436(15) Uani 1 1 d DU . .
C84 C -0.3386(9) 0.1931(8) 0.4356(10) 0.059(4) Uani 0.50 1 d PDU C 1
H84A H -0.3884 0.2121 0.4257 0.088 Uiso 0.50 1 calc PR C 1
H84B H -0.2923 0.2115 0.4100 0.088 Uiso 0.50 1 calc PR C 1
H84C H -0.3128 0.2199 0.4920 0.088 Uiso 0.50 1 calc PR C 1
C85 C -0.3636(11) 0.1797(10) 0.4816(8) 0.069(4) Uani 0.50 1 d PDU C 2
H85A H -0.3052 0.2261 0.4950 0.103 Uiso 0.50 1 calc PR C 2
H85B H -0.3685 0.1631 0.5243 0.103 Uiso 0.50 1 calc PR C 2
H85C H -0.4118 0.2011 0.4733 0.103 Uiso 0.50 1 calc PR C 2
C86 C -0.4511(9) 0.0634(10) 0.4389(9) 0.053(4) Uani 0.50 1 d PDU C 1
H86A H -0.4684 -0.0001 0.4201 0.079 Uiso 0.50 1 calc PR C 1
H86B H -0.5028 0.0765 0.4222 0.079 Uiso 0.50 1 calc PR C 1
H86C H -0.4318 0.0924 0.4960 0.079 Uiso 0.50 1 calc PR C 1
C87 C -0.4580(8) 0.0295(10) 0.3848(12) 0.077(5) Uani 0.50 1 d PDU C 2
H87A H -0.5061 0.0506 0.3753 0.115 Uiso 0.50 1 calc PR C 2
H87B H -0.4637 0.0137 0.4280 0.115 Uiso 0.50 1 calc PR C 2
H87C H -0.4629 -0.0221 0.3377 0.115 Uiso 0.50 1 calc PR C 2
C88 C -0.4137(8) 0.0509(8) 0.3142(6) 0.041(3) Uani 0.50 1 d PDU C 1
H88A H -0.4375 -0.0127 0.2959 0.061 Uiso 0.50 1 calc PR C 1
H88B H -0.3671 0.0662 0.2877 0.061 Uiso 0.50 1 calc PR C 1
H88C H -0.4625 0.0703 0.3026 0.061 Uiso 0.50 1 calc PR C 1
C89 C -0.3578(10) 0.1405(11) 0.3485(9) 0.066(4) Uani 0.50 1 d PDU C 2
H89A H -0.2983 0.1869 0.3683 0.100 Uiso 0.50 1 calc PR C 2
H89B H -0.4042 0.1655 0.3451 0.100 Uiso 0.50 1 calc PR C 2
H89C H -0.3619 0.0961 0.2966 0.100 Uiso 0.50 1 calc PR C 2
C97 C 0.0900(6) 0.7240(6) 0.7164(6) 0.084(3) Uani 1 1 d . . .
C90 C 0.2338(7) 0.5196(5) 0.5719(4) 0.0936(17) Uani 1 1 d D . .
C91 C 0.1414(7) 0.5338(5) 0.5640(5) 0.0936(17) Uani 1 1 d D . .
H91A H 0.1166 0.5329 0.6083 0.140 Uiso 1 1 calc R . .
H91B H 0.0993 0.4869 0.5153 0.140 Uiso 1 1 calc R . .
H91C H 0.1510 0.5905 0.5635 0.140 Uiso 1 1 calc R . .
C92 C 0.2672(7) 0.5290(5) 0.5036(4) 0.0936(17) Uani 1 1 d D . .
H92A H 0.2764 0.5881 0.5091 0.140 Uiso 1 1 calc R . .
H92B H 0.2226 0.4858 0.4548 0.140 Uiso 1 1 calc R . .
H92C H 0.3243 0.5190 0.5027 0.140 Uiso 1 1 calc R . .
C93 C 0.2931(7) 0.5908(4) 0.6454(4) 0.0936(17) Uani 1 1 d D . .
H93A H 0.3533 0.5877 0.6503 0.140 Uiso 1 1 calc R . .
H93B H 0.2693 0.5854 0.6890 0.140 Uiso 1 1 calc R . .
H93C H 0.2963 0.6471 0.6465 0.140 Uiso 1 1 calc R . .
O174 O 0.5125(13) 0.3561(13) 0.1424(10) 0.163(4) Uani 0.50 1 d PD B 1
C173 C 0.4480(15) 0.2920(16) 0.1087(14) 0.163(4) Uani 0.50 1 d PD B 1
H173 H 0.4264 0.2775 0.0555 0.195 Uiso 0.50 1 calc PR B 1
O162 O -0.0654(14) 0.4842(13) 0.6674(12) 0.114(7) Uiso 0.33 1 d PD A 2
C170 C 0.4228(16) 0.2660(17) 0.2127(10) 0.163(4) Uani 0.50 1 d PD B 1
H17D H 0.3826 0.2240 0.2268 0.244 Uiso 0.50 1 calc PR B 1
H17E H 0.4166 0.3231 0.2385 0.244 Uiso 0.50 1 calc PR B 1
H17F H 0.4851 0.2718 0.2295 0.244 Uiso 0.50 1 calc PR B 1
O163 O -0.031(2) 0.4042(17) 0.5417(17) 0.175(11) Uiso 0.33 1 d PD A 1
C164 C 0.0412(11) 0.3911(12) 0.6799(10) 0.031(5) Uiso 0.33 1 d PD A 1
H16A H 0.0550 0.4541 0.6976 0.047 Uiso 0.33 1 calc PR A 1
H16B H 0.0868 0.3741 0.6538 0.047 Uiso 0.33 1 calc PR A 1
H16C H 0.0412 0.3780 0.7248 0.047 Uiso 0.33 1 calc PR A 1
C165 C -0.087(2) 0.356(2) 0.5669(17) 0.024(7) Uiso 0.17 1 d PD A 3
H16D H -0.1424 0.3049 0.5368 0.036 Uiso 0.17 1 calc PR A 3
H16E H -0.0478 0.3628 0.5324 0.036 Uiso 0.17 1 calc PR A 3
H16F H -0.1030 0.4088 0.5893 0.036 Uiso 0.17 1 calc PR A 3
C166 C -0.113(2) 0.371(3) 0.605(3) 0.057(13) Uiso 0.17 1 d PD A 4
H16G H -0.0906 0.4347 0.6246 0.085 Uiso 0.17 1 calc PR A 4
H16H H -0.1639 0.3524 0.6257 0.085 Uiso 0.17 1 calc PR A 4
H16I H -0.1317 0.3433 0.5476 0.085 Uiso 0.17 1 calc PR A 4
C175 C 0.3652(17) 0.0571(17) 0.1587(14) 0.163(4) Uani 0.50 1 d PD D 2
H17G H 0.4303 0.0731 0.1747 0.244 Uiso 0.50 1 calc PR D 2
H17H H 0.3377 -0.0050 0.1214 0.244 Uiso 0.50 1 calc PR D 2
H17I H 0.3401 0.0676 0.2046 0.244 Uiso 0.50 1 calc PR D 2
C176 C 0.345(2) 0.1132(19) 0.1201(15) 0.163(4) Uani 0.50 1 d PD D 2
N177 N 0.3180(16) 0.1339(17) 0.0753(13) 0.163(4) Uani 0.50 1 d PD D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Cu1 O3 160.61(13) . .
O5 Cu1 O3 95.00(17) . 2
O3 Cu1 O3 80.88(18) . 2
O5 Cu1 O4 94.21(17) . .
O3 Cu1 O4 91.93(17) . .
O3 Cu1 O4 169.63(13) 2 .
O5 Cu1 Cu1 132.43(13) . 2
O3 Cu1 Cu1 40.63(13) . 2
O3 Cu1 Cu1 40.24(10) 2 2
O4 Cu1 Cu1 132.13(11) . 2
C6 C1 C2 119.1(5) . .
C6 C1 C29 122.3(4) . .
C2 C1 C29 118.6(5) . .
O10 Cu2 O8 159.54(14) . .
O10 Cu2 O8 96.06(18) . 2_556
O8 Cu2 O8 80.64(17) . 2_556
O10 Cu2 O9 93.96(18) . .
O8 Cu2 O9 91.58(17) . .
O8 Cu2 O9 168.90(13) 2_556 .
O10 Cu2 Cu2 132.92(13) . 2_556
O8 Cu2 Cu2 40.56(9) . 2_556
O8 Cu2 Cu2 40.09(12) 2_556 2_556
O9 Cu2 Cu2 131.66(13) . 2_556
O161 C157 N156 120.4(14) . .
C157 N156 C164 20.8(10) . .
C157 N156 C166 116(2) . .
C164 N156 C166 133(2) . .
C157 N156 C165 127.6(15) . .
C164 N156 C165 132.8(16) . .
C166 N156 C165 35(2) . .
C157 N156 C155 119.2(9) . .
C164 N156 C155 105.4(10) . .
C166 N156 C155 121(2) . .
C165 N156 C155 111.7(15) . .
C157 N156 C160 90.9(15) . .
C164 N156 C160 109.2(15) . .
C166 N156 C160 25(2) . .
C165 N156 C160 52(2) . .
C155 N156 C160 141.9(13) . .
C157 N156 C159 128.6(13) . .
C164 N156 C159 120.8(15) . .
C166 N156 C159 64(2) . .
C165 N156 C159 29.4(15) . .
C155 N156 C159 96.2(12) . .
C160 N156 C159 79.6(17) . .
C3 C2 C1 122.8(5) . .
C20 O3 Cu1 122.0(3) . .
C20 O3 Cu1 135.4(3) . 2
Cu1 O3 Cu1 99.12(18) . 2
C2 C3 C4 116.5(5) . .
C2 C3 C30 119.4(5) . .
C4 C3 C30 124.1(5) . .
C22 O4 C21 114.2(3) . .
C22 O4 Cu1 112.3(3) . .
C21 O4 Cu1 112.4(3) . .
C3 C4 C5 122.7(5) . .
C28 O5 Cu1 124.1(3) . .
C6 C5 C4 117.8(5) . .
C6 C5 C7 121.3(4) . .
C4 C5 C7 120.8(4) . .
C1 C6 O1 122.2(4) . .
C1 C6 C5 120.9(5) . .
O1 C6 C5 116.8(4) . .
C8 C7 C5 117.6(4) . .
C65 O8 Cu2 122.7(3) . .
C65 O8 Cu2 134.6(3) . 2_556
Cu2 O8 Cu2 99.36(17) . 2_556
C13 C8 C9 116.5(5) . .
C13 C8 C7 123.6(5) . .
C9 C8 C7 119.6(5) . .
C67 O9 C66 113.7(4) . .
C67 O9 Cu2 112.7(3) . .
C66 O9 Cu2 113.6(3) . .
C10 C9 C8 123.2(5) . .
C73 O10 Cu2 124.5(3) . .
C9 C10 C11 117.8(5) . .
C9 C10 C34 123.6(5) . .
C11 C10 C34 118.5(6) . .
C12 C11 C10 121.2(6) . .
C11 C12 C13 118.8(5) . .
C11 C12 C14 119.4(5) . .
C13 C12 C14 121.9(4) . .
O2 C13 C12 117.1(4) . .
O2 C13 C8 120.5(5) . .
C12 C13 C8 122.3(5) . .
C15 C14 C12 112.2(4) . .
C16 C15 C20 118.1(5) . .
C16 C15 C14 117.6(4) . .
C20 C15 C14 124.1(5) . .
C17 C16 C15 124.0(5) . .
C18 C17 C16 116.7(5) . .
C18 C17 C38 123.1(5) . .
C16 C17 C38 120.2(5) . .
O163 C159 N156 116(2) . .
C19 C18 C17 122.0(5) . .
C18 C19 C20 120.6(4) . .
C18 C19 C21 119.7(4) . .
C20 C19 C21 119.6(4) . .
O3 C20 C19 118.3(4) . .
O3 C20 C15 123.1(4) . .
C19 C20 C15 118.5(5) . .
O4 C21 C19 106.5(4) . .
O4 C22 C23 108.3(4) . .
C24 C23 C28 119.5(4) . .
C24 C23 C22 120.7(4) . .
C28 C23 C22 119.8(4) . .
C23 C24 C25 122.4(4) . .
C26 C25 C24 116.5(4) . .
C26 C25 C42 121.9(4) . .
C24 C25 C42 121.6(4) . .
C27 C26 C25 123.0(5) . .
C26 C27 C28 119.7(4) . .
C26 C27 C29 119.8(4) . .
C28 C27 C29 120.3(4) . .
O5 C28 C23 122.5(4) . .
O5 C28 C27 118.9(4) . .
C23 C28 C27 118.6(4) . .
C27 C29 C1 110.5(4) . .
C33 C30 C32 108.9(5) . .
C33 C30 C31 107.9(5) . .
C32 C30 C31 110.1(5) . .
C33 C30 C3 111.2(4) . .
C32 C30 C3 111.4(5) . .
C31 C30 C3 107.3(5) . .
C36 C34 C37 111.1(6) . .
C36 C34 C10 108.6(5) . .
C37 C34 C10 108.7(5) . .
C36 C34 C35 108.7(5) . .
C37 C34 C35 109.3(6) . .
C10 C34 C35 110.5(6) . .
C39 C38 C17 112.0(4) . .
C39 C38 C40 107.9(5) . .
C17 C38 C40 108.1(5) . .
C39 C38 C41 108.2(5) . .
C17 C38 C41 110.0(5) . .
C40 C38 C41 110.6(5) . .
C43 C42 C44 108.8(5) . .
C43 C42 C25 111.7(4) . .
C44 C42 C25 112.6(4) . .
C43 C42 C45 109.9(5) . .
C44 C42 C45 106.4(5) . .
C25 C42 C45 107.2(5) . .
C47 C46 C51 117.9(5) . .
C47 C46 C74 119.4(4) . .
C51 C46 C74 122.6(4) . .
C48 C47 C46 123.5(5) . .
C47 C48 C49 116.5(4) . .
C47 C48 C75 120.1(4) . .
C49 C48 C75 123.4(5) . .
C48 C49 C50 122.3(5) . .
O162 C160 N156 131(2) . .
C51 C50 C49 118.8(4) . .
C51 C50 C52 121.6(4) . .
C49 C50 C52 119.6(4) . .
C50 C51 O6 117.2(4) . .
C50 C51 C46 120.8(4) . .
O6 C51 C46 121.9(4) . .
C53 C52 C50 115.6(4) . .
C54 C53 C58 118.7(4) . .
C54 C53 C52 118.8(4) . .
C58 C53 C52 122.4(4) . .
C53 C54 C55 122.1(5) . .
C56 C55 C54 116.6(4) . .
C56 C55 C79 123.5(4) . .
C54 C55 C79 119.9(4) . .
C57 C56 C55 123.4(5) . .
C58 C57 C56 117.6(4) . .
C58 C57 C59 122.2(4) . .
C56 C57 C59 120.2(4) . .
O7 C58 C57 117.5(4) . .
O7 C58 C53 121.0(4) . .
C57 C58 C53 121.5(4) . .
C60 C59 C57 111.9(4) . .
C61 C60 C65 118.4(5) . .
C61 C60 C59 117.5(5) . .
C65 C60 C59 124.0(4) . .
C173 N171 C172 127.4(18) . .
C173 N171 C170 113.7(17) . .
C172 N171 C170 109.6(15) . .
C60 C61 C62 123.8(5) . .
C63 C62 C61 116.4(5) . .
C63 C62 C83 121.8(5) . .
C61 C62 C83 121.7(5) . .
C64 C63 C62 121.9(5) . .
C63 C64 C65 120.1(5) . .
C63 C64 C66 118.7(4) . .
C65 C64 C66 121.0(4) . .
O8 C65 C60 123.7(4) . .
O8 C65 C64 117.0(4) . .
C60 C65 C64 119.2(4) . .
O9 C66 C64 107.1(4) . .
O9 C67 C68 108.4(4) . .
C69 C68 C73 119.6(5) . .
C69 C68 C67 120.5(5) . .
C73 C68 C67 119.8(5) . .
C70 C69 C68 123.2(5) . .
C71 C70 C69 115.8(5) . .
C71 C70 C90 122.4(6) . .
C69 C70 C90 121.8(6) . .
C70 C71 C72 123.4(5) . .
C73 C72 C71 119.2(5) . .
C73 C72 C74 120.4(5) . .
C71 C72 C74 120.4(5) . .
O10 C73 C72 119.4(5) . .
O10 C73 C68 122.0(4) . .
C72 C73 C68 118.6(5) . .
C72 C74 C46 112.9(5) . .
C77 C75 C78 108.5(5) . .
C77 C75 C76 109.3(5) . .
C78 C75 C76 107.6(5) . .
C77 C75 C48 110.0(5) . .
C78 C75 C48 111.6(4) . .
C76 C75 C48 109.8(4) . .
N1 C95 C94 165.2(13) . .
C82 C79 C55 112.5(4) . .
C82 C79 C81 108.6(4) . .
C55 C79 C81 109.3(4) . .
C82 C79 C80 108.3(4) . .
C55 C79 C80 109.8(4) . .
C81 C79 C80 108.1(4) . .
C87 C83 C84 135.9(9) . .
C87 C83 C62 112.0(8) . .
C84 C83 C62 109.2(7) . .
C87 C83 C89 116.3(10) . .
C84 C83 C89 59.9(9) . .
C62 C83 C89 111.1(7) . .
C87 C83 C86 36.6(8) . .
C84 C83 C86 112.0(9) . .
C62 C83 C86 111.7(7) . .
C89 C83 C86 136.4(8) . .
C87 C83 C88 69.4(10) . .
C84 C83 C88 111.7(9) . .
C62 C83 C88 107.9(6) . .
C89 C83 C88 53.9(7) . .
C86 C83 C88 104.2(8) . .
C87 C83 C85 109.4(11) . .
C84 C83 C85 41.6(8) . .
C62 C83 C85 107.3(7) . .
C89 C83 C85 99.7(10) . .
C86 C83 C85 75.2(9) . .
C88 C83 C85 142.0(8) . .
N2 C97 C96 175.5(10) . .
C93 C90 C92 110.3(7) . .
C93 C90 C70 115.4(7) . .
C92 C90 C70 111.1(6) . .
C93 C90 C91 106.8(7) . .
C92 C90 C91 103.7(7) . .
C70 C90 C91 108.9(7) . .
O174 C173 N171 131(2) . .
N177 C176 C175 162(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.893(4) .
Cu1 O3 1.930(4) .
Cu1 O3 1.945(4) 2
Cu1 O4 1.962(4) .
Cu1 Cu1 2.949(5) 2
O1 C6 1.390(6) .
N1 C95 1.079(10) .
C1 C6 1.383(7) .
C1 C2 1.385(7) .
C1 C29 1.514(7) .
Cu2 O10 1.887(4) .
Cu2 O8 1.934(4) .
Cu2 O8 1.953(4) 2_556
Cu2 O9 1.954(4) .
Cu2 Cu2 2.964(4) 2_556
O2 C13 1.381(6) .
C157 O161 1.192(14) .
C157 N156 1.340(13) .
N156 C164 1.380(14) .
N156 C166 1.430(19) .
N156 C165 1.432(17) .
N156 C155 1.450(10) .
N156 C160 1.476(17) .
N156 C159 1.478(17) .
C2 C3 1.384(7) .
O3 C20 1.371(6) .
O3 Cu1 1.945(4) 2
C3 C4 1.397(8) .
C3 C30 1.545(7) .
O4 C22 1.459(6) .
O4 C21 1.479(6) .
C4 C5 1.400(7) .
O5 C28 1.356(6) .
C5 C6 1.394(7) .
C5 C7 1.533(7) .
O6 C51 1.386(6) .
O7 C58 1.378(6) .
C7 C8 1.511(8) .
O8 C65 1.373(6) .
O8 Cu2 1.953(4) 2_556
C8 C13 1.399(7) .
C8 C9 1.398(8) .
O9 C67 1.454(6) .
O9 C66 1.470(6) .
C9 C10 1.375(8) .
O10 C73 1.371(6) .
C10 C11 1.407(8) .
C10 C34 1.543(8) .
C11 C12 1.382(7) .
C12 C13 1.386(7) .
C12 C14 1.533(7) .
C14 C15 1.514(7) .
C15 C16 1.383(7) .
C15 C20 1.408(7) .
C16 C17 1.382(7) .
C17 C18 1.381(7) .
C17 C38 1.544(8) .
C159 O163 1.211(18) .
C18 C19 1.378(7) .
C19 C20 1.405(7) .
C19 C21 1.496(7) .
C22 C23 1.507(7) .
C23 C24 1.392(7) .
C23 C28 1.400(7) .
C24 C25 1.404(7) .
C25 C26 1.386(7) .
C25 C42 1.540(7) .
C26 C27 1.377(7) .
C27 C28 1.415(7) .
C27 C29 1.510(7) .
C30 C33 1.525(8) .
C30 C32 1.534(9) .
C30 C31 1.538(8) .
C34 C36 1.522(9) .
C34 C37 1.524(9) .
C34 C35 1.565(10) .
C38 C39 1.529(8) .
C38 C40 1.545(8) .
C38 C41 1.545(8) .
C42 C43 1.488(8) .
C42 C44 1.538(8) .
C42 C45 1.548(9) .
C46 C47 1.401(7) .
C46 C51 1.404(7) .
C46 C74 1.506(7) .
C47 C48 1.384(7) .
C48 C49 1.393(7) .
C48 C75 1.541(7) .
C49 C50 1.414(7) .
C160 O162 1.205(17) .
C50 C51 1.380(7) .
C50 C52 1.518(7) .
C52 C53 1.512(7) .
C53 C54 1.387(7) .
C53 C58 1.400(7) .
C54 C55 1.404(7) .
C55 C56 1.397(7) .
C55 C79 1.523(7) .
C56 C57 1.393(7) .
C57 C58 1.390(7) .
C57 C59 1.531(7) .
C59 C60 1.514(7) .
C60 C61 1.383(7) .
C60 C65 1.392(7) .
N171 C173 1.334(16) .
N171 C172 1.369(16) .
N171 C170 1.379(16) .
C61 C62 1.397(8) .
C62 C63 1.383(8) .
C62 C83 1.534(8) .
C63 C64 1.384(7) .
C64 C65 1.409(7) .
C64 C66 1.487(7) .
C67 C68 1.514(7) .
C68 C69 1.394(7) .
C68 C73 1.401(7) .
C94 C95 1.600(14) .
C69 C70 1.389(8) .
C70 C71 1.383(8) .
C70 C90 1.518(9) .
C71 C72 1.403(7) .
C72 C73 1.397(7) .
C72 C74 1.505(8) .
C96 C97 1.535(13) .
N2 C97 1.107(10) .
C75 C77 1.524(8) .
C75 C78 1.526(8) .
C75 C76 1.538(8) .
C79 C82 1.522(8) .
C79 C81 1.540(8) .
C79 C80 1.552(7) .
C83 C87 1.438(13) .
C83 C84 1.468(12) .
C83 C89 1.551(13) .
C83 C86 1.562(13) .
C83 C88 1.570(11) .
C83 C85 1.580(12) .
C90 C93 1.459(10) .
C90 C92 1.518(9) .
C90 C91 1.575(11) .
O174 C173 1.180(16) .
C175 C176 1.538(18) .
C176 N177 1.155(17) .
