#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:56:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180203 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/97/7109745.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_7109745
loop_
_publ_author_name
'Jun Liang'
'Xin-Long Wang'
'Yan-Qing Jiao'
'Chao Qin'
'Kui-Zhan Shao'
'Zhong-Min Su'
'Qing-Yin Wu'
_publ_section_title
;
 Metal ion directed metal-organic rotaxane frameworks with intrinsic
 features of self-penetration and interpenetration
;
_journal_name_full               Chem.Commun.
_journal_page_first              8555
_journal_paper_doi               10.1039/c3cc43990a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C116 H146 Cu N52 O43'
_chemical_formula_weight         3020.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 113.162(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   37.209(5)
_cell_length_b                   37.083(5)
_cell_length_c                   23.517(5)
_cell_measurement_reflns_used    77751
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.748
_cell_volume                     29834(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.1235
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77751
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.748
_diffrn_source                   'Rotation anode'
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            gree
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             12632
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.000017(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1786
_refine_ls_number_reflns         26224
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10600
_reflns_number_total             26224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc43990a.txt
_cod_data_source_block           mm
_cod_database_code               7109745
#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   0.940
_shelx_estimated_absorpt_t_max   0.942
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cu1 Cu 0.24837(2) 0.44010(2) 0.25123(2) 0.03675(16) Uani 1 1 d . .
C1 C 0.22625(14) 0.37955(13) 0.1796(2) 0.0376(11) Uani 1 1 d . .
C2 C 0.22719(13) 0.34122(12) 0.1611(2) 0.0374(11) Uani 1 1 d . .
C3 C 0.19906(15) 0.32779(14) 0.1071(3) 0.0716(17) Uani 1 1 d . .
H3C H 0.1790 0.3427 0.0818 0.086 Uiso 1 1 calc R U
C4 C 0.25610(13) 0.31807(13) 0.1972(2) 0.0463(13) Uani 1 1 d . .
H4C H 0.2758 0.3267 0.2331 0.056 Uiso 1 1 calc R U
C5 C 0.25629(13) 0.28244(13) 0.1811(2) 0.0455(13) Uani 1 1 d . .
H5A H 0.2759 0.2672 0.2066 0.055 Uiso 1 1 calc R U
C6 C 0.20072(17) 0.29214(16) 0.0908(3) 0.088(2) Uani 1 1 d . .
H6A H 0.1826 0.2838 0.0531 0.106 Uiso 1 1 calc R U
C7 C 0.22817(14) 0.26915(13) 0.1284(3) 0.0561(15) Uani 1 1 d . .
C8 C 0.22876(18) 0.22967(17) 0.1122(3) 0.098(2) Uiso 1 1 d . .
H8A H 0.2449 0.2273 0.0885 0.118 Uiso 1 1 calc R U
H8B H 0.2417 0.2165 0.1505 0.118 Uiso 1 1 calc R U
C9 C 0.19414(14) 0.17530(12) 0.0641(2) 0.0562(14) Uani 1 1 d . .
H9A H 0.2074 0.1619 0.1022 0.067 Uiso 1 1 calc R U
H9B H 0.2096 0.1728 0.0394 0.067 Uiso 1 1 calc R U
C10 C 0.15518(15) 0.15820(13) 0.0299(3) 0.0715(17) Uani 1 1 d . .
H10A H 0.1395 0.1607 0.0543 0.086 Uiso 1 1 calc R U
H10B H 0.1420 0.1711 -0.0087 0.086 Uiso 1 1 calc R U
C11 C 0.15730(19) 0.12060(18) 0.0165(3) 0.095(2) Uiso 1 1 d . .
H11A H 0.1818 0.1097 0.0330 0.114 Uiso 1 1 calc R U
C12 C 0.12413(18) 0.09806(17) -0.0212(3) 0.0857(19) Uiso 1 1 d . .
H12A H 0.1301 0.0778 -0.0390 0.103 Uiso 1 1 calc R U
C13 C 0.08408(13) 0.10358(15) -0.0335(2) 0.0669(16) Uani 1 1 d . .
H13A H 0.0753 0.1254 -0.0579 0.080 Uiso 1 1 calc R U
H13B H 0.0812 0.1073 0.0053 0.080 Uiso 1 1 calc R U
C14 C 0.05874(13) 0.07332(14) -0.0668(2) 0.0605(15) Uani 1 1 d . .
H14A H 0.0623 0.0694 -0.1051 0.073 Uiso 1 1 calc R U
H14B H 0.0674 0.0517 -0.0419 0.073 Uiso 1 1 calc R U
C15 C -0.0080(2) 0.0496(2) -0.1080(4) 0.146(3) Uiso 1 1 d . .
H15A H 0.0001 0.0297 -0.0789 0.175 Uiso 1 1 calc R U
H15B H -0.0036 0.0421 -0.1443 0.175 Uiso 1 1 calc R U
C16 C -0.05117(15) 0.05389(17) -0.1274(3) 0.089(2) Uani 1 1 d . .
C17 C -0.0657(2) 0.07219(19) -0.0900(3) 0.115(2) Uiso 1 1 d . .
H17A H -0.0484 0.0811 -0.0521 0.137 Uiso 1 1 calc R U
C18 C -0.07606(15) 0.03758(13) -0.1771(2) 0.0484(13) Uani 1 1 d . .
H18A H -0.0667 0.0241 -0.2017 0.058 Uiso 1 1 calc R U
C19 C -0.10564(16) 0.07762(18) -0.1076(3) 0.105(3) Uani 1 1 d . .
H19A H -0.1149 0.0921 -0.0840 0.126 Uiso 1 1 calc R U
C20 C -0.11608(14) 0.04037(13) -0.1932(2) 0.0469(13) Uani 1 1 d . .
H20A H -0.1332 0.0277 -0.2272 0.056 Uiso 1 1 calc R U
C21 C -0.13073(13) 0.06161(13) -0.1594(2) 0.0439(12) Uani 1 1 d . .
C22 C -0.17403(13) 0.06589(13) -0.1775(2) 0.0394(12) Uani 1 1 d . .
C23 C 0.23467(12) 0.49892(12) 0.1773(2) 0.0385(12) Uani 1 1 d . .
C24 C 0.22421(12) 0.53745(12) 0.1564(2) 0.0393(12) Uani 1 1 d . .
C25 C 0.22211(15) 0.54832(14) 0.0995(2) 0.0626(15) Uani 1 1 d . .
H25A H 0.2278 0.5319 0.0745 0.075 Uiso 1 1 calc R U
C26 C 0.21490(12) 0.56225(13) 0.1916(2) 0.0446(12) Uani 1 1 d . .
H26A H 0.2155 0.5554 0.2300 0.054 Uiso 1 1 calc R U
C27 C 0.21166(16) 0.58330(15) 0.0783(2) 0.0698(17) Uani 1 1 d . .
H27A H 0.2105 0.5900 0.0395 0.084 Uiso 1 1 calc R U
C28 C 0.20481(14) 0.59666(14) 0.1716(2) 0.0526(13) Uani 1 1 d . .
H28A H 0.1990 0.6129 0.1970 0.063 Uiso 1 1 calc R U
C29 C 0.20295(14) 0.60813(13) 0.1151(2) 0.0510(13) Uani 1 1 d . .
C30 C 0.19053(16) 0.64511(14) 0.0925(3) 0.0750(17) Uani 1 1 d . .
H30A H 0.1666 0.6436 0.0556 0.090 Uiso 1 1 calc R U
H30B H 0.1845 0.6579 0.1237 0.090 Uiso 1 1 calc R U
C31 C 0.20766(17) 0.70360(13) 0.0585(2) 0.0727(17) Uani 1 1 d . .
H31A H 0.2077 0.7174 0.0936 0.087 Uiso 1 1 calc R U
H31B H 0.1812 0.7037 0.0272 0.087 Uiso 1 1 calc R U
C32 C 0.2352(2) 0.7221(2) 0.0319(4) 0.134(3) Uani 1 1 d . U
H32A H 0.2615 0.7226 0.0637 0.161 Uiso 1 1 calc R U
H32B H 0.2358 0.7079 -0.0023 0.161 Uiso 1 1 calc R U
C33 C 0.2244(3) 0.7560(3) 0.0122(6) 0.218(5) Uani 1 1 d . .
H33B H 0.1988 0.7557 -0.0204 0.328 Uiso 1 1 d R U
H33C H 0.2242 0.7708 0.0455 0.328 Uiso 1 1 d R U
C34 C 0.20748(13) 0.44318(12) 0.3250(2) 0.0380(11) Uani 1 1 d . .
C35 C 0.17408(12) 0.43710(12) 0.3447(2) 0.0356(11) Uani 1 1 d . .
C36 C 0.17628(14) 0.44993(14) 0.4013(2) 0.0597(15) Uani 1 1 d . .
H36A H 0.1982 0.4628 0.4268 0.072 Uiso 1 1 calc R U
C37 C 0.14096(13) 0.41908(12) 0.3084(2) 0.0430(12) Uani 1 1 d . .
H37A H 0.1390 0.4100 0.2704 0.052 Uiso 1 1 calc R U
C38 C 0.14541(15) 0.44349(15) 0.4201(2) 0.0664(16) Uani 1 1 d . .
H38A H 0.1476 0.4514 0.4589 0.080 Uiso 1 1 calc R U
C39 C 0.11064(13) 0.41414(13) 0.3266(2) 0.0481(13) Uani 1 1 d . .
H39A H 0.0882 0.4025 0.3002 0.058 Uiso 1 1 calc R U
C40 C 0.11262(14) 0.42602(13) 0.3831(2) 0.0491(13) Uani 1 1 d . .
C41 C 0.08090(16) 0.41909(16) 0.4047(3) 0.0758(18) Uani 1 1 d . .
H41A H 0.0601 0.4063 0.3724 0.091 Uiso 1 1 calc R U
H41B H 0.0910 0.4033 0.4404 0.091 Uiso 1 1 calc R U
C42 C 0.03118(14) 0.44247(16) 0.4393(2) 0.0726(17) Uani 1 1 d . .
H42A H 0.0384 0.4235 0.4702 0.087 Uiso 1 1 calc R U
H42B H 0.0088 0.4343 0.4035 0.087 Uiso 1 1 calc R U
C43 C 0.0201(2) 0.4798(2) 0.4675(4) 0.119(3) Uani 1 1 d . U
H43A H 0.0428 0.4885 0.5023 0.143 Uiso 1 1 calc R U
H43B H 0.0117 0.4984 0.4361 0.143 Uiso 1 1 calc R U
C44 C -0.0102(3) 0.4712(3) 0.4867(5) 0.199(5) Uani 1 1 d . .
H44B H -0.0325 0.4624 0.4521 0.298 Uiso 1 1 d R U
H44C H -0.0010 0.4527 0.5177 0.298 Uiso 1 1 d R U
C45 C 0.24753(14) 0.07980(15) 1.0391(3) 0.0495(13) Uani 1 1 d . .
C46 C 0.24320(14) 0.09372(14) 0.9335(2) 0.0560(14) Uani 1 1 d . .
H46A H 0.2526 0.0790 0.9080 0.067 Uiso 1 1 calc R U
H46B H 0.2636 0.1108 0.9558 0.067 Uiso 1 1 calc R U
C47 C 0.20236(16) 0.14895(16) 0.9025(3) 0.0521(14) Uani 1 1 d . .
C48 C 0.15776(16) 0.19679(15) 0.8449(3) 0.0701(17) Uani 1 1 d . .
H48A H 0.1529 0.2031 0.8025 0.084 Uiso 1 1 calc R U
H48B H 0.1793 0.2116 0.8716 0.084 Uiso 1 1 calc R U
C49 C 0.1247(2) 0.22705(16) 0.9048(3) 0.0639(16) Uani 1 1 d . .
C50 C 0.07728(17) 0.26013(15) 0.9350(3) 0.0785(18) Uani 1 1 d . .
H50A H 0.0566 0.2759 0.9087 0.094 Uiso 1 1 calc R U
H50B H 0.1001 0.2749 0.9565 0.094 Uiso 1 1 calc R U
C51 C 0.0897(2) 0.23797(17) 1.0394(4) 0.0788(19) Uani 1 1 d . .
C52 C 0.08646(17) 0.21632(15) 1.1356(3) 0.0749(17) Uani 1 1 d . .
H52A H 0.0679 0.2245 1.1524 0.090 Uiso 1 1 calc R U
H52B H 0.1094 0.2315 1.1528 0.090 Uiso 1 1 calc R U
C53 C 0.1361(2) 0.16814(17) 1.1764(2) 0.0614(16) Uani 1 1 d . .
C54 C 0.17222(18) 0.11435(15) 1.2301(2) 0.0736(17) Uani 1 1 d . .
H54A H 0.1701 0.1032 1.2659 0.088 Uiso 1 1 calc R U
H54B H 0.1934 0.1318 1.2449 0.088 Uiso 1 1 calc R U
C55 C 0.21302(17) 0.09032(15) 1.1768(2) 0.0512(14) Uani 1 1 d . .
C56 C 0.24984(15) 0.05083(13) 1.1348(2) 0.0587(15) Uani 1 1 d . .
H56A H 0.2605 0.0273 1.1504 0.070 Uiso 1 1 calc R U
H56B H 0.2702 0.0685 1.1540 0.070 Uiso 1 1 calc R U
C57 C 0.22488(14) 0.02047(13) 1.0290(2) 0.0502(13) Uani 1 1 d . .
H57A H 0.2430 0.0001 1.0435 0.060 Uiso 1 1 calc R U
C58 C 0.22228(14) 0.03425(13) 0.9650(2) 0.0498(13) Uani 1 1 d . .
H58A H 0.2390 0.0199 0.9502 0.060 Uiso 1 1 calc R U
C59 C 0.18014(14) 0.09903(14) 0.8357(2) 0.0536(14) Uani 1 1 d . .
H59A H 0.1926 0.0907 0.8082 0.064 Uiso 1 1 calc R U
C60 C 0.15295(16) 0.13187(16) 0.8081(2) 0.0626(15) Uani 1 1 d . .
H60A H 0.1529 0.1390 0.7679 0.075 Uiso 1 1 calc R U
C61 C 0.08375(18) 0.20070(19) 0.8102(3) 0.0824(19) Uani 1 1 d . .
H61A H 0.0808 0.2111 0.7704 0.099 Uiso 1 1 calc R U
C62 C 0.05778(19) 0.22086(18) 0.8382(3) 0.0794(19) Uani 1 1 d . .
H62A H 0.0430 0.2405 0.8114 0.095 Uiso 1 1 calc R U
C63 C 0.02640(18) 0.23140(18) 0.9682(3) 0.0768(18) Uani 1 1 d . .
H63A H 0.0076 0.2512 0.9529 0.092 Uiso 1 1 calc R U
C64 C 0.02827(19) 0.21752(17) 1.0308(3) 0.0792(18) Uani 1 1 d . .
H64A H 0.0120 0.2322 1.0461 0.095 Uiso 1 1 calc R U
C65 C 0.07165(18) 0.15240(16) 1.1606(3) 0.0685(16) Uani 1 1 d . .
H65A H 0.0587 0.1603 1.1876 0.082 Uiso 1 1 calc R U
C66 C 0.0981(2) 0.12068(16) 1.1881(3) 0.0729(17) Uani 1 1 d . .
H66A H 0.0974 0.1133 1.2277 0.087 Uiso 1 1 calc R U
C67 C 0.16711(16) 0.04998(14) 1.1871(2) 0.0575(14) Uani 1 1 d . .
H67A H 0.1699 0.0396 1.2270 0.069 Uiso 1 1 calc R U
C68 C 0.19285(14) 0.02965(13) 1.1590(2) 0.0504(13) Uani 1 1 d . .
H68A H 0.2079 0.0101 1.1860 0.060 Uiso 1 1 calc R U
C69 C 0.17309(14) -0.00827(13) 1.0613(2) 0.0534(13) Uani 1 1 d . .
H69A H 0.1501 -0.0227 1.0390 0.064 Uiso 1 1 calc R U
H69B H 0.1937 -0.0245 1.0863 0.064 Uiso 1 1 calc R U
C70 C 0.16077(17) 0.01423(13) 0.9560(2) 0.0505(13) Uani 1 1 d . .
C71 C 0.16579(15) 0.03567(15) 0.8596(2) 0.0591(15) Uani 1 1 d . .
H71A H 0.1850 0.0288 0.8433 0.071 Uiso 1 1 calc R U
H71B H 0.1431 0.0203 0.8404 0.071 Uiso 1 1 calc R U
C72 C 0.11607(19) 0.08357(18) 0.8204(2) 0.0572(15) Uani 1 1 d . .
C73 C 0.07876(16) 0.13719(17) 0.7683(2) 0.0778(18) Uani 1 1 d . .
H73A H 0.0806 0.1485 0.7324 0.093 Uiso 1 1 calc R U
H73B H 0.0579 0.1196 0.7534 0.093 Uiso 1 1 calc R U
C74 C 0.03859(18) 0.1605(2) 0.8215(2) 0.0655(17) Uani 1 1 d . .
C75 C 0.00083(16) 0.19987(18) 0.8623(3) 0.089(2) Uani 1 1 d . .
H75A H -0.0188 0.1813 0.8449 0.106 Uiso 1 1 calc R U
H75B H -0.0111 0.2229 0.8461 0.106 Uiso 1 1 calc R U
C76 C 0.00378(18) 0.1715(2) 0.9581(3) 0.0723(18) Uani 1 1 d . .
C77 C 0.00906(18) 0.15834(17) 1.0640(3) 0.0859(19) Uani 1 1 d . .
H77A H 0.0000 0.1727 1.0903 0.103 Uiso 1 1 calc R U
H77B H -0.0113 0.1410 1.0424 0.103 Uiso 1 1 calc R U
C78 C 0.04912(18) 0.10359(17) 1.0937(3) 0.0604(15) Uani 1 1 d . .
C79 C 0.09387(16) 0.05449(15) 1.1522(2) 0.0664(16) Uani 1 1 d . .
H79A H 0.0983 0.0485 1.1945 0.080 Uiso 1 1 calc R U
H79B H 0.0724 0.0397 1.1253 0.080 Uiso 1 1 calc R U
C80 C 0.12702(19) 0.02482(13) 1.0931(2) 0.0507(14) Uani 1 1 d . .
C81 C 0.37444(18) 0.2256(2) 0.6044(3) 0.0776(19) Uani 1 1 d . .
C82 C 0.3999(2) 0.28099(18) 0.5762(3) 0.100(2) Uani 1 1 d . .
H82A H 0.4218 0.2954 0.6028 0.120 Uiso 1 1 calc R U
H82B H 0.4098 0.2639 0.5547 0.120 Uiso 1 1 calc R U
C83 C 0.3542(2) 0.29555(19) 0.4694(4) 0.0827(19) Uani 1 1 d . .
C84 C 0.3116(2) 0.32612(15) 0.3725(3) 0.0734(18) Uani 1 1 d . .
H84A H 0.3159 0.3496 0.3579 0.088 Uiso 1 1 calc R U
H84B H 0.3226 0.3080 0.3542 0.088 Uiso 1 1 calc R U
C85 C 0.1883(2) 0.26557(18) 0.2690(3) 0.092(2) Uani 1 1 d . .
H85A H 0.2027 0.2488 0.2541 0.111 Uiso 1 1 calc R U
H85B H 0.1692 0.2775 0.2332 0.111 Uiso 1 1 calc R U
C86 C 0.1333(2) 0.25791(17) 0.3043(3) 0.086(2) Uani 1 1 d . .
H86A H 0.1143 0.2658 0.2638 0.103 Uiso 1 1 calc R U
C87 C 0.2040(2) 0.32902(17) 0.3130(3) 0.0815(19) Uani 1 1 d . .
H87A H 0.1886 0.3399 0.2728 0.098 Uiso 1 1 calc R U
C88 C 0.24263(19) 0.34819(15) 0.3445(2) 0.0639(16) Uani 1 1 d . .
H88A H 0.2458 0.3679 0.3191 0.077 Uiso 1 1 calc R U
C89 C 0.33629(18) 0.35527(16) 0.4789(3) 0.0718(17) Uani 1 1 d . .
H89A H 0.3480 0.3757 0.4659 0.086 Uiso 1 1 calc R U
C90 C 0.36433(19) 0.34075(16) 0.5434(3) 0.0802(18) Uani 1 1 d . .
H90A H 0.3883 0.3551 0.5608 0.096 Uiso 1 1 calc R U
C91 C 0.3833(2) 0.27467(19) 0.6705(3) 0.089(2) Uani 1 1 d . .
H91A H 0.4092 0.2824 0.6998 0.107 Uiso 1 1 calc R U
C92 C 0.3246(2) 0.28977(18) 0.6819(3) 0.0685(18) Uani 1 1 d . .
C93 C 0.35498(19) 0.33831(16) 0.6458(3) 0.091(2) Uani 1 1 d . .
H93A H 0.3820 0.3461 0.6648 0.109 Uiso 1 1 calc R U
H93B H 0.3399 0.3533 0.6622 0.109 Uiso 1 1 calc R U
C94 C 0.3057(2) 0.36087(15) 0.5470(3) 0.0660(16) Uani 1 1 d . .
C95 C 0.26927(17) 0.38473(14) 0.4425(2) 0.0627(15) Uani 1 1 d . .
H95A H 0.2568 0.3993 0.4638 0.075 Uiso 1 1 calc R U
H95B H 0.2787 0.4009 0.4190 0.075 Uiso 1 1 calc R U
C96 C 0.20688(19) 0.35215(14) 0.4072(3) 0.0594(15) Uani 1 1 d . .
C97 C 0.1449(2) 0.32332(15) 0.3426(3) 0.083(2) Uani 1 1 d . .
H97A H 0.1295 0.3295 0.2999 0.100 Uiso 1 1 calc R U
H97B H 0.1354 0.3377 0.3682 0.100 Uiso 1 1 calc R U
C98 C 0.00523(19) 0.5298(2) 0.1812(2) 0.0647(17) Uani 1 1 d . .
C99 C 0.07163(17) 0.50643(19) 0.2316(2) 0.085(2) Uani 1 1 d . .
H99A H 0.0580 0.4888 0.2461 0.102 Uiso 1 1 calc R U
H99B H 0.0921 0.5169 0.2677 0.102 Uiso 1 1 calc R U
C100 C 0.07989(18) 0.4531(2) 0.1732(2) 0.0656(17) Uani 1 1 d . .
C101 C 0.10707(16) 0.40538(18) 0.1276(3) 0.0759(18) Uani 1 1 d . .
H10C H 0.1341 0.3977 0.1421 0.091 Uiso 1 1 calc R U
H10D H 0.0937 0.3896 0.1457 0.091 Uiso 1 1 calc R U
C102 C 0.0526(2) 0.38743(17) 0.0308(3) 0.0771(18) Uani 1 1 d . .
C103 C 0.01140(19) 0.36810(18) -0.0748(3) 0.093(2) Uani 1 1 d . .
H10E H 0.0189 0.3526 -0.1015 0.112 Uiso 1 1 calc R U
H10F H -0.0006 0.3530 -0.0535 0.112 Uiso 1 1 calc R U
C104 C -0.04993(19) 0.40063(18) -0.1014(3) 0.0742(18) Uani 1 1 d . .
C105 C -0.01854(19) 0.40853(18) -0.1703(3) 0.0764(18) Uani 1 1 d . .
H10G H -0.0183 0.3898 -0.1996 0.092 Uiso 1 1 calc R U
C106 C 0.07934(16) 0.39573(17) -0.0419(3) 0.0732(17) Uani 1 1 d . .
H10H H 0.0893 0.3760 -0.0593 0.088 Uiso 1 1 calc R U
C107 C 0.10997(15) 0.40681(15) 0.0229(3) 0.0626(15) Uani 1 1 d . .
H10I H 0.1334 0.3916 0.0359 0.075 Uiso 1 1 calc R U
C108 C 0.13569(15) 0.46846(17) 0.1560(2) 0.0638(16) Uani 1 1 d . .
H10J H 0.1616 0.4590 0.1820 0.077 Uiso 1 1 calc R U
C109 C 0.12424(15) 0.50141(18) 0.1870(2) 0.0732(18) Uani 1 1 d . .
H10K H 0.1453 0.5076 0.2267 0.088 Uiso 1 1 calc R U
C110 C 0.05643(17) 0.57007(19) 0.1944(3) 0.0752(18) Uani 1 1 d . .
H11B H 0.0744 0.5794 0.2345 0.090 Uiso 1 1 calc R U
C111 C 0.11209(16) 0.56700(17) 0.1570(3) 0.0748(18) Uani 1 1 d . .
H11C H 0.1284 0.5717 0.2000 0.090 Uiso 1 1 calc R U
H11D H 0.1208 0.5827 0.1319 0.090 Uiso 1 1 calc R U
C112 C 0.12451(14) 0.51974(18) 0.0919(3) 0.0552(15) Uani 1 1 d . .
C113 C 0.14800(13) 0.46561(15) 0.0571(2) 0.0596(15) Uani 1 1 d . .
H11E H 0.1701 0.4505 0.0807 0.072 Uiso 1 1 calc R U
H11F H 0.1570 0.4831 0.0350 0.072 Uiso 1 1 calc R U
C114 C 0.09828(16) 0.45487(19) -0.0476(3) 0.0638(16) Uani 1 1 d . .
C115 C 0.05116(16) 0.42942(17) -0.1450(2) 0.0774(18) Uani 1 1 d . .
H11G H 0.0621 0.4484 -0.1618 0.093 Uiso 1 1 calc R U
H11H H 0.0542 0.4068 -0.1635 0.093 Uiso 1 1 calc R U
C116 C 0.2533(2) 0.28749(19) 0.3278(3) 0.0721(18) Uani 1 1 d . .
N1 N 0.19366(11) 0.21282(10) 0.0796(2) 0.0696(14) Uani 1 1 d . .
H1A H 0.1720 0.2244 0.0687 0.083 Uiso 1 1 calc R U
N2 N 0.01746(11) 0.07814(11) -0.0815(2) 0.0672(13) Uani 1 1 d . .
H2A H 0.0088 0.0983 -0.0739 0.081 Uiso 1 1 calc R U
N3 N 0.21928(13) 0.66643(10) 0.07807(19) 0.0664(13) Uani 1 1 d . .
H3A H 0.2436 0.6669 0.1144 0.080 Uiso 1 1 calc R U
H3B H 0.2244 0.6542 0.0455 0.080 Uiso 1 1 calc R U
N4 N 0.06431(11) 0.45054(12) 0.42142(18) 0.0604(12) Uani 1 1 d . .
H4A H 0.0554 0.4671 0.3867 0.072 Uiso 1 1 calc R U
H4B H 0.0846 0.4626 0.4556 0.072 Uiso 1 1 calc R U
N5 N 0.23921(11) 0.05153(10) 1.06856(18) 0.0480(10) Uani 1 1 d . .
N6 N 0.23596(11) 0.07082(10) 0.9774(2) 0.0492(10) Uani 1 1 d . .
N7 N 0.20867(11) 0.11346(12) 0.89356(18) 0.0517(11) Uani 1 1 d . .
N8 N 0.16945(13) 0.16014(12) 0.8544(2) 0.0602(12) Uani 1 1 d . .
N9 N 0.12341(13) 0.20576(13) 0.8564(2) 0.0687(13) Uani 1 1 d . .
N10 N 0.08653(15) 0.23434(13) 0.8967(2) 0.0757(14) Uani 1 1 d . .
N11 N 0.06503(16) 0.24328(13) 0.9800(3) 0.0765(14) Uani 1 1 d . .
N12 N 0.06964(16) 0.22116(13) 1.0703(3) 0.0742(14) Uani 1 1 d . .
N13 N 0.09766(16) 0.17954(13) 1.1557(2) 0.0687(13) Uani 1 1 d . .
N14 N 0.13653(15) 0.13307(13) 1.1958(2) 0.0643(12) Uani 1 1 d . .
N15 N 0.18233(13) 0.08638(11) 1.19455(18) 0.0558(11) Uani 1 1 d . .
N16 N 0.21795(11) 0.05813(12) 1.15294(17) 0.0491(10) Uani 1 1 d . .
N17 N 0.16433(12) 0.01613(10) 1.10137(17) 0.0480(10) Uani 1 1 d . .
N18 N 0.18536(12) 0.00966(10) 1.01719(19) 0.0491(10) Uani 1 1 d . .
N19 N 0.18200(11) 0.02959(11) 0.92599(19) 0.0498(11) Uani 1 1 d . .
N20 N 0.15458(13) 0.07245(12) 0.84318(18) 0.0534(11) Uani 1 1 d . .
N21 N 0.11523(13) 0.11826(15) 0.80207(18) 0.0635(13) Uani 1 1 d . .
N22 N 0.06817(14) 0.16425(15) 0.8027(2) 0.0727(13) Uani 1 1 d . .
N23 N 0.03269(14) 0.19345(17) 0.8435(2) 0.0769(14) Uani 1 1 d . .
N24 N 0.01332(13) 0.19994(16) 0.9288(3) 0.0764(14) Uani 1 1 d . .
N25 N 0.01435(15) 0.18179(14) 1.0189(3) 0.0812(15) Uani 1 1 d . .
N26 N 0.04355(14) 0.13909(13) 1.1024(2) 0.0688(13) Uani 1 1 d . .
N27 N 0.08221(15) 0.09279(12) 1.1411(2) 0.0676(13) Uani 1 1 d . .
N28 N 0.12821(13) 0.04555(11) 1.1419(2) 0.0542(11) Uani 1 1 d . .
N29 N 0.38408(14) 0.26109(15) 0.6146(3) 0.0809(15) Uani 1 1 d . .
N30 N 0.37222(16) 0.30427(14) 0.5312(3) 0.0846(15) Uani 1 1 d . .
N31 N 0.33142(14) 0.32469(13) 0.4388(2) 0.0736(14) Uani 1 1 d . .
N32 N 0.27074(19) 0.32003(13) 0.3530(2) 0.0715(14) Uani 1 1 d . .
N33 N 0.2149(2) 0.29198(13) 0.3060(2) 0.0699(14) Uani 1 1 d . .
N34 N 0.16730(18) 0.24475(15) 0.2993(2) 0.0796(15) Uani 1 1 d . .
N35 N 0.13841(14) 0.28580(14) 0.3516(2) 0.0770(14) Uani 1 1 d . .
N36 N 0.18432(16) 0.33308(12) 0.3565(2) 0.0664(13) Uani 1 1 d . .
N37 N 0.24106(15) 0.36123(11) 0.40099(19) 0.0603(12) Uani 1 1 d . .
N38 N 0.30247(14) 0.36613(11) 0.4882(2) 0.0643(13) Uani 1 1 d . .
N39 N 0.34088(17) 0.34425(13) 0.5794(2) 0.0757(14) Uani 1 1 d . .
N40 N 0.35273(17) 0.30171(13) 0.6635(2) 0.0793(15) Uani 1 1 d . .
N41 N 0.04484(15) 0.53417(17) 0.2003(2) 0.0732(14) Uani 1 1 d . .
N42 N 0.09014(12) 0.48753(17) 0.1955(2) 0.0679(14) Uani 1 1 d . .
N43 N 0.10555(13) 0.44251(15) 0.14815(19) 0.0657(13) Uani 1 1 d . .
N44 N 0.08926(14) 0.40229(12) 0.0615(2) 0.0673(13) Uani 1 1 d . .
N45 N 0.04641(14) 0.38394(13) -0.0293(3) 0.0770(14) Uani 1 1 d . .
N46 N -0.01732(14) 0.39320(14) -0.1128(2) 0.0733(14) Uani 1 1 d . .
N47 N 0.01063(15) 0.43619(19) -0.1628(2) 0.0854(16) Uani 1 1 d . .
N48 N 0.07347(14) 0.42747(15) -0.0788(2) 0.0687(13) Uani 1 1 d . .
N49 N 0.11824(12) 0.44337(13) 0.0124(2) 0.0619(12) Uani 1 1 d . .
N50 N 0.13535(11) 0.48430(14) 0.09888(18) 0.0582(12) Uani 1 1 d . .
N51 N 0.11743(12) 0.53005(14) 0.1430(2) 0.0641(12) Uani 1 1 d . .
N52 N 0.07236(14) 0.57575(15) 0.1462(2) 0.0761(15) Uani 1 1 d . .
O1 O 0.19874(9) 0.39964(8) 0.14653(14) 0.0539(9) Uani 1 1 d . .
O2 O 0.25396(9) 0.39010(8) 0.22892(14) 0.0447(8) Uani 1 1 d . .
O3 O 0.24369(10) 0.47812(9) 0.14486(15) 0.0570(9) Uani 1 1 d . .
O4 O 0.23229(8) 0.49021(7) 0.22833(14) 0.0430(8) Uani 1 1 d . .
O5 O 0.20402(8) 0.42901(8) 0.27343(13) 0.0430(8) Uani 1 1 d . .
O6 O 0.23603(9) 0.46105(9) 0.35840(15) 0.0556(9) Uani 1 1 d . .
O7 O -0.19600(8) 0.04955(8) -0.22690(14) 0.0453(8) Uani 1 1 d . .
O8 O -0.18592(9) 0.08475(9) -0.14492(15) 0.0556(9) Uani 1 1 d . .
O9 O 0.26208(9) 0.10844(10) 1.06229(15) 0.0597(9) Uani 1 1 d . .
O10 O 0.22298(10) 0.16783(9) 0.94579(17) 0.0613(10) Uani 1 1 d . .
O11 O 0.15409(12) 0.23698(10) 0.9475(2) 0.0753(12) Uani 1 1 d . .
O12 O 0.12452(13) 0.24727(11) 1.06286(19) 0.0856(13) Uani 1 1 d . .
O13 O 0.16416(12) 0.18593(10) 1.17809(16) 0.0712(11) Uani 1 1 d . .
O14 O 0.23242(10) 0.11785(10) 1.18123(15) 0.0668(10) Uani 1 1 d . .
O15 O 0.09727(10) 0.01467(9) 1.05066(16) 0.0609(10) Uani 1 1 d . .
O16 O 0.12655(10) 0.00497(9) 0.93231(15) 0.0610(10) Uani 1 1 d . .
O17 O 0.08798(11) 0.06500(11) 0.81650(16) 0.0714(11) Uani 1 1 d . .
O18 O 0.02046(11) 0.13307(13) 0.82012(17) 0.0786(12) Uani 1 1 d . .
O19 O -0.01140(12) 0.14353(13) 0.9361(2) 0.0896(14) Uani 1 1 d . .
O20 O 0.02840(11) 0.08460(10) 1.05130(19) 0.0737(11) Uani 1 1 d . .
O21 O 0.37618(12) 0.20680(12) 0.5629(2) 0.0899(13) Uani 1 1 d . .
O22 O 0.35767(13) 0.26717(11) 0.4453(2) 0.0954(14) Uani 1 1 d . .
O23 O 0.29675(14) 0.30701(11) 0.68084(16) 0.0827(13) Uani 1 1 d . .
O24 O 0.28300(13) 0.37032(10) 0.56982(17) 0.0787(12) Uani 1 1 d . .
O25 O 0.19770(10) 0.36044(9) 0.44995(16) 0.0649(10) Uani 1 1 d . .
O26 O -0.01225(11) 0.50342(13) 0.18070(16) 0.0767(13) Uani 1 1 d . .
O27 O 0.05388(10) 0.43554(11) 0.17853(16) 0.0769(12) Uani 1 1 d . .
O28 O 0.03044(11) 0.37805(11) 0.05599(19) 0.0856(13) Uani 1 1 d . .
O29 O -0.05855(11) 0.38919(11) -0.0604(2) 0.0850(13) Uani 1 1 d . .
O30 O 0.10209(10) 0.48347(11) -0.06978(16) 0.0671(11) Uani 1 1 d . .
O31 O 0.12174(9) 0.53964(10) 0.04862(16) 0.0642(10) Uani 1 1 d . .
O32 O 0.27127(13) 0.26009(11) 0.32448(17) 0.0865(13) 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'
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
O2 Cu1 O5 93.56(12) . .
O2 Cu1 O4 151.11(12) . .
O5 Cu1 O4 94.25(12) . .
O2 Cu1 O7 92.46(12) . 8_556
O5 Cu1 O7 151.89(13) . 8_556
O4 Cu1 O7 93.60(12) . 8_556
O1 C1 O2 123.5(4) . .
O1 C1 C2 119.4(4) . .
O2 C1 C2 117.1(4) . .
C4 C2 C3 117.9(4) . .
C4 C2 C1 121.1(4) . .
C3 C2 C1 121.0(4) . .
C2 C3 C6 119.9(5) . .
C2 C3 H3C 120.0 . .
C6 C3 H3C 120.0 . .
C2 C4 C5 121.1(5) . .
C2 C4 H4C 119.4 . .
C5 C4 H4C 119.4 . .
C7 C5 C4 120.8(5) . .
C7 C5 H5A 119.6 . .
C4 C5 H5A 119.6 . .
C7 C6 C3 121.5(5) . .
C7 C6 H6A 119.3 . .
C3 C6 H6A 119.3 . .
C6 C7 C5 118.6(5) . .
C6 C7 C8 121.6(5) . .
C5 C7 C8 119.8(5) . .
N1 C8 C7 118.3(5) . .
N1 C8 H8A 107.7 . .
C7 C8 H8A 107.7 . .
N1 C8 H8B 107.7 . .
C7 C8 H8B 107.7 . .
H8A C8 H8B 107.1 . .
N1 C9 C10 116.1(4) . .
N1 C9 H9A 108.3 . .
C10 C9 H9A 108.3 . .
N1 C9 H9B 108.3 . .
C10 C9 H9B 108.3 . .
H9A C9 H9B 107.4 . .
C11 C10 C9 113.8(5) . .
C11 C10 H10A 108.8 . .
C9 C10 H10A 108.8 . .
C11 C10 H10B 108.8 . .
C9 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C10 C11 C12 125.4(6) . .
C10 C11 H11A 117.3 . .
C12 C11 H11A 117.3 . .
C13 C12 C11 127.6(6) . .
C13 C12 H12A 116.2 . .
C11 C12 H12A 116.2 . .
C12 C13 C14 113.5(5) . .
C12 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
C12 C13 H13B 108.9 . .
C14 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
N2 C14 C13 115.4(4) . .
N2 C14 H14A 108.4 . .
C13 C14 H14A 108.4 . .
N2 C14 H14B 108.4 . .
C13 C14 H14B 108.4 . .
H14A C14 H14B 107.5 . .
N2 C15 C16 121.0(6) . .
N2 C15 H15A 107.1 . .
C16 C15 H15A 107.1 . .
N2 C15 H15B 107.1 . .
C16 C15 H15B 107.1 . .
H15A C15 H15B 106.8 . .
C18 C16 C17 118.5(6) . .
C18 C16 C15 121.1(6) . .
C17 C16 C15 120.1(7) . .
C16 C17 C19 121.5(7) . .
C16 C17 H17A 119.3 . .
C19 C17 H17A 119.3 . .
C16 C18 C20 120.7(5) . .
C16 C18 H18A 119.6 . .
C20 C18 H18A 119.6 . .
C21 C19 C17 119.0(6) . .
C21 C19 H19A 120.5 . .
C17 C19 H19A 120.5 . .
C21 C20 C18 120.8(4) . .
C21 C20 H20A 119.6 . .
C18 C20 H20A 119.6 . .
C19 C21 C20 119.0(5) . .
C19 C21 C22 119.5(5) . .
C20 C21 C22 121.4(4) . .
O8 C22 O7 124.9(4) . .
O8 C22 C21 119.2(4) . .
O7 C22 C21 115.9(4) . .
O3 C23 O4 124.4(4) . .
O3 C23 C24 119.4(4) . .
O4 C23 C24 116.2(4) . .
C25 C24 C26 117.5(4) . .
C25 C24 C23 120.4(4) . .
C26 C24 C23 122.1(4) . .
C24 C25 C27 121.7(5) . .
C24 C25 H25A 119.1 . .
C27 C25 H25A 119.1 . .
C28 C26 C24 121.4(4) . .
C28 C26 H26A 119.3 . .
C24 C26 H26A 119.3 . .
C29 C27 C25 119.8(5) . .
C29 C27 H27A 120.1 . .
C25 C27 H27A 120.1 . .
C26 C28 C29 121.9(5) . .
C26 C28 H28A 119.1 . .
C29 C28 H28A 119.1 . .
C28 C29 C27 117.6(5) . .
C28 C29 C30 121.7(5) . .
C27 C29 C30 120.7(5) . .
N3 C30 C29 115.3(4) . .
N3 C30 H30A 108.4 . .
C29 C30 H30A 108.4 . .
N3 C30 H30B 108.4 . .
C29 C30 H30B 108.4 . .
H30A C30 H30B 107.5 . .
N3 C31 C32 112.5(5) . .
N3 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
N3 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C33 C32 C31 113.3(9) . .
C33 C32 H32A 108.9 . .
C31 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
C31 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C32 C33 H33B 109.6 . .
C32 C33 H33C 110.4 . .
H33B C33 H33C 109.5 . .
O6 C34 O5 124.2(4) . .
O6 C34 C35 119.5(4) . .
O5 C34 C35 116.2(4) . .
C37 C35 C36 117.8(4) . .
C37 C35 C34 122.1(4) . .
C36 C35 C34 120.0(4) . .
C35 C36 C38 119.9(4) . .
C35 C36 H36A 120.1 . .
C38 C36 H36A 120.1 . .
C35 C37 C39 121.4(4) . .
C35 C37 H37A 119.3 . .
C39 C37 H37A 119.3 . .
C40 C38 C36 121.4(5) . .
C40 C38 H38A 119.3 . .
C36 C38 H38A 119.3 . .
C37 C39 C40 121.5(4) . .
C37 C39 H39A 119.2 . .
C40 C39 H39A 119.2 . .
C38 C40 C39 117.9(4) . .
C38 C40 C41 120.0(5) . .
C39 C40 C41 122.0(5) . .
N4 C41 C40 115.9(5) . .
N4 C41 H41A 108.3 . .
C40 C41 H41A 108.3 . .
N4 C41 H41B 108.3 . .
C40 C41 H41B 108.3 . .
H41A C41 H41B 107.4 . .
N4 C42 C43 108.1(5) . .
N4 C42 H42A 110.1 . .
C43 C42 H42A 110.1 . .
N4 C42 H42B 110.1 . .
C43 C42 H42B 110.1 . .
H42A C42 H42B 108.4 . .
C44 C43 C42 107.2(8) . .
C44 C43 H43A 110.3 . .
C42 C43 H43A 110.3 . .
C44 C43 H43B 110.3 . .
C42 C43 H43B 110.3 . .
H43A C43 H43B 108.5 . .
C43 C44 H44B 109.9 . .
C43 C44 H44C 108.3 . .
H44B C44 H44C 109.5 . .
O9 C45 N5 126.6(5) . .
O9 C45 N6 125.4(5) . .
N5 C45 N6 108.1(5) . .
N6 C46 N7 113.1(4) . .
N6 C46 H46A 109.0 . .
N7 C46 H46A 109.0 . .
N6 C46 H46B 109.0 . .
N7 C46 H46B 109.0 . .
H46A C46 H46B 107.8 . .
O10 C47 N8 125.4(6) . .
O10 C47 N7 126.1(5) . .
N8 C47 N7 108.5(5) . .
N8 C48 N9 115.5(4) . .
N8 C48 H48A 108.4 . .
N9 C48 H48A 108.4 . .
N8 C48 H48B 108.4 . .
N9 C48 H48B 108.4 . .
H48A C48 H48B 107.5 . .
O11 C49 N9 126.0(6) . .
O11 C49 N10 126.5(6) . .
N9 C49 N10 107.4(6) . .
N10 C50 N11 113.0(5) . .
N10 C50 H50A 109.0 . .
N11 C50 H50A 109.0 . .
N10 C50 H50B 109.0 . .
N11 C50 H50B 109.0 . .
H50A C50 H50B 107.8 . .
O12 C51 N11 125.7(7) . .
O12 C51 N12 125.4(7) . .
N11 C51 N12 108.9(7) . .
N12 C52 N13 114.8(5) . .
N12 C52 H52A 108.6 . .
N13 C52 H52A 108.6 . .
N12 C52 H52B 108.6 . .
N13 C52 H52B 108.6 . .
H52A C52 H52B 107.5 . .
O13 C53 N14 126.9(6) . .
O13 C53 N13 126.7(6) . .
N14 C53 N13 106.3(6) . .
N14 C54 N15 114.1(4) . .
N14 C54 H54A 108.7 . .
N15 C54 H54A 108.7 . .
N14 C54 H54B 108.7 . .
N15 C54 H54B 108.7 . .
H54A C54 H54B 107.6 . .
O14 C55 N16 126.4(6) . .
O14 C55 N15 126.4(5) . .
N16 C55 N15 107.2(5) . .
N16 C56 N5 114.1(4) . .
N16 C56 H56A 108.7 . .
N5 C56 H56A 108.7 . .
N16 C56 H56B 108.7 . .
N5 C56 H56B 108.7 . .
H56A C56 H56B 107.6 . .
N18 C57 N5 115.9(4) . .
N18 C57 C58 103.5(4) . .
N5 C57 C58 103.2(4) . .
N18 C57 H57A 111.2 . .
N5 C57 H57A 111.2 . .
C58 C57 H57A 111.2 . .
N19 C58 N6 116.3(4) . .
N19 C58 C57 103.4(4) . .
N6 C58 C57 103.4(4) . .
N19 C58 H58A 111.1 . .
N6 C58 H58A 111.1 . .
C57 C58 H58A 111.1 . .
N20 C59 N7 114.4(4) . .
N20 C59 C60 103.7(4) . .
N7 C59 C60 102.6(4) . .
N20 C59 H59A 111.8 . .
N7 C59 H59A 111.8 . .
C60 C59 H59A 111.8 . .
N21 C60 N8 115.5(4) . .
N21 C60 C59 102.4(4) . .
N8 C60 C59 103.7(4) . .
N21 C60 H60A 111.5 . .
N8 C60 H60A 111.5 . .
C59 C60 H60A 111.5 . .
N22 C61 N9 116.6(5) . .
N22 C61 C62 102.4(5) . .
N9 C61 C62 103.8(5) . .
N22 C61 H61A 111.1 . .
N9 C61 H61A 111.1 . .
C62 C61 H61A 111.1 . .
N23 C62 N10 115.3(5) . .
N23 C62 C61 103.4(6) . .
N10 C62 C61 102.5(5) . .
N23 C62 H62A 111.7 . .
N10 C62 H62A 111.7 . .
C61 C62 H62A 111.7 . .
N11 C63 N24 115.7(5) . .
N11 C63 C64 104.8(5) . .
N24 C63 C64 102.7(5) . .
N11 C63 H63A 111.0 . .
N24 C63 H63A 111.0 . .
C64 C63 H63A 111.0 . .
N25 C64 N12 115.3(5) . .
N25 C64 C63 104.5(5) . .
N12 C64 C63 102.6(5) . .
N25 C64 H64A 111.3 . .
N12 C64 H64A 111.3 . .
C63 C64 H64A 111.3 . .
N13 C65 N26 115.1(5) . .
N13 C65 C66 103.6(5) . .
N26 C65 C66 104.3(5) . .
N13 C65 H65A 111.1 . .
N26 C65 H65A 111.1 . .
C66 C65 H65A 111.1 . .
N14 C66 N27 114.0(4) . .
N14 C66 C65 104.6(5) . .
N27 C66 C65 103.1(5) . .
N14 C66 H66A 111.5 . .
N27 C66 H66A 111.5 . .
C65 C66 H66A 111.5 . .
N28 C67 N15 115.5(4) . .
N28 C67 C68 103.9(4) . .
N15 C67 C68 103.0(4) . .
N28 C67 H67A 111.3 . .
N15 C67 H67A 111.3 . .
C68 C67 H67A 111.3 . .
N17 C68 N16 115.0(4) . .
N17 C68 C67 102.7(4) . .
N16 C68 C67 102.5(4) . .
N17 C68 H68A 111.9 . .
N16 C68 H68A 111.9 . .
C67 C68 H68A 111.9 . .
N17 C69 N18 113.5(4) . .
N17 C69 H69A 108.9 . .
N18 C69 H69A 108.9 . .
N17 C69 H69B 108.9 . .
N18 C69 H69B 108.9 . .
H69A C69 H69B 107.7 . .
O16 C70 N19 126.1(5) . .
O16 C70 N18 126.0(5) . .
N19 C70 N18 107.9(5) . .
N20 C71 N19 113.0(4) . .
N20 C71 H71A 109.0 . .
N19 C71 H71A 109.0 . .
N20 C71 H71B 109.0 . .
N19 C71 H71B 109.0 . .
H71A C71 H71B 107.8 . .
O17 C72 N21 126.8(6) . .
O17 C72 N20 125.9(6) . .
N21 C72 N20 107.3(5) . .
N22 C73 N21 115.7(4) . .
N22 C73 H73A 108.4 . .
N21 C73 H73A 108.4 . .
N22 C73 H73B 108.4 . .
N21 C73 H73B 108.4 . .
H73A C73 H73B 107.4 . .
O18 C74 N22 126.4(7) . .
O18 C74 N23 125.8(6) . .
N22 C74 N23 107.7(6) . .
N23 C75 N24 112.4(4) . .
N23 C75 H75A 109.1 . .
N24 C75 H75A 109.1 . .
N23 C75 H75B 109.1 . .
N24 C75 H75B 109.1 . .
H75A C75 H75B 107.9 . .
O19 C76 N24 128.1(7) . .
O19 C76 N25 125.5(7) . .
N24 C76 N25 106.4(6) . .
N26 C77 N25 114.5(5) . .
N26 C77 H77A 108.6 . .
N25 C77 H77A 108.6 . .
N26 C77 H77B 108.6 . .
N25 C77 H77B 108.6 . .
H77A C77 H77B 107.6 . .
O20 C78 N27 125.5(6) . .
O20 C78 N26 126.8(6) . .
N27 C78 N26 107.7(6) . .
N28 C79 N27 114.4(4) . .
N28 C79 H79A 108.7 . .
N27 C79 H79A 108.7 . .
N28 C79 H79B 108.7 . .
N27 C79 H79B 108.7 . .
H79A C79 H79B 107.6 . .
O15 C80 N17 126.0(5) . .
O15 C80 N28 125.4(6) . .
N17 C80 N28 108.6(5) . .
O21 C81 N29 126.8(7) . .
O21 C81 N35 125.0(7) . 7_556
N29 C81 N35 108.2(6) . 7_556
N30 C82 N29 114.3(6) . .
N30 C82 H82A 108.7 . .
N29 C82 H82A 108.7 . .
N30 C82 H82B 108.7 . .
N29 C82 H82B 108.7 . .
H82A C82 H82B 107.6 . .
O22 C83 N30 126.3(7) . .
O22 C83 N31 125.7(7) . .
N30 C83 N31 108.0(6) . .
N32 C84 N31 111.7(4) . .
N32 C84 H84A 109.3 . .
N31 C84 H84A 109.3 . .
N32 C84 H84B 109.3 . .
N31 C84 H84B 109.3 . .
H84A C84 H84B 107.9 . .
N33 C85 N34 116.2(5) . .
N33 C85 H85A 108.2 . .
N34 C85 H85A 108.2 . .
N33 C85 H85B 108.2 . .
N34 C85 H85B 108.2 . .
H85A C85 H85B 107.4 . .
N34 C86 N35 117.0(5) . .
N34 C86 C91 105.4(5) . 7_556
N35 C86 C91 101.9(5) . 7_556
N34 C86 H86A 110.7 . .
N35 C86 H86A 110.7 . .
C91 C86 H86A 110.7 7_556 .
N33 C87 N36 114.1(5) . .
N33 C87 C88 104.2(5) . .
N36 C87 C88 104.3(5) . .
N33 C87 H87A 111.3 . .
N36 C87 H87A 111.3 . .
C88 C87 H87A 111.3 . .
N32 C88 N37 114.1(4) . .
N32 C88 C87 103.1(5) . .
N37 C88 C87 103.6(5) . .
N32 C88 H88A 111.8 . .
N37 C88 H88A 111.8 . .
C87 C88 H88A 111.8 . .
N38 C89 N31 115.7(5) . .
N38 C89 C90 104.1(5) . .
N31 C89 C90 103.2(5) . .
N38 C89 H89A 111.1 . .
N31 C89 H89A 111.1 . .
C90 C89 H89A 111.1 . .
N30 C90 N39 114.9(5) . .
N30 C90 C89 104.0(5) . .
N39 C90 C89 102.2(5) . .
N30 C90 H90A 111.7 . .
N39 C90 H90A 111.7 . .
C89 C90 H90A 111.7 . .
N29 C91 N40 115.6(5) . .
N29 C91 C86 103.4(5) . 7_556
N40 C91 C86 99.3(5) . 7_556
N29 C91 H91A 112.5 . .
N40 C91 H91A 112.5 . .
C86 C91 H91A 112.5 7_556 .
O23 C92 N34 126.0(7) . 7_556
O23 C92 N40 125.7(7) . .
N34 C92 N40 108.3(7) 7_556 .
N40 C93 N39 114.7(5) . .
N40 C93 H93A 108.6 . .
N39 C93 H93A 108.6 . .
N40 C93 H93B 108.6 . .
N39 C93 H93B 108.6 . .
H93A C93 H93B 107.6 . .
O24 C94 N38 127.5(6) . .
O24 C94 N39 124.1(6) . .
N38 C94 N39 108.3(6) . .
N37 C95 N38 113.7(4) . .
N37 C95 H95A 108.8 . .
N38 C95 H95A 108.8 . .
N37 C95 H95B 108.8 . .
N38 C95 H95B 108.8 . .
H95A C95 H95B 107.7 . .
O25 C96 N36 125.4(6) . .
O25 C96 N37 126.5(6) . .
N36 C96 N37 108.1(5) . .
N36 C97 N35 115.5(5) . .
N36 C97 H97A 108.4 . .
N35 C97 H97A 108.4 . .
N36 C97 H97B 108.4 . .
N35 C97 H97B 108.4 . .
H97A C97 H97B 107.5 . .
O26 C98 N41 128.4(7) . .
O26 C98 N47 126.1(6) . 5_565
N41 C98 N47 105.5(6) . 5_565
N41 C99 N42 116.1(5) . .
N41 C99 H99A 108.3 . .
N42 C99 H99A 108.3 . .
N41 C99 H99B 108.3 . .
N42 C99 H99B 108.3 . .
H99A C99 H99B 107.4 . .
O27 C100 N43 127.8(7) . .
O27 C100 N42 124.9(6) . .
N43 C100 N42 107.2(6) . .
N44 C101 N43 111.7(4) . .
N44 C101 H10C 109.3 . .
N43 C101 H10C 109.3 . .
N44 C101 H10D 109.3 . .
N43 C101 H10D 109.3 . .
H10C C101 H10D 107.9 . .
O28 C102 N45 127.2(7) . .
O28 C102 N44 124.6(7) . .
N45 C102 N44 108.1(6) . .
N46 C103 N45 115.6(5) . .
N46 C103 H10E 108.4 . .
N45 C103 H10E 108.4 . .
N46 C103 H10F 108.4 . .
N45 C103 H10F 108.4 . .
H10E C103 H10F 107.5 . .
O29 C104 N46 128.3(7) . .
O29 C104 N52 124.4(7) . 5_565
N46 C104 N52 107.3(6) . 5_565
N46 C105 N47 114.5(5) . .
N46 C105 C110 103.7(5) . 5_565
N47 C105 C110 102.5(5) . 5_565
N46 C105 H10G 111.8 . .
N47 C105 H10G 111.8 . .
C110 C105 H10G 111.8 5_565 .
N48 C106 N45 115.9(5) . .
N48 C106 C107 104.8(5) . .
N45 C106 C107 103.5(5) . .
N48 C106 H10H 110.7 . .
N45 C106 H10H 110.7 . .
C107 C106 H10H 110.7 . .
N44 C107 N49 115.5(5) . .
N44 C107 C106 102.9(5) . .
N49 C107 C106 101.9(4) . .
N44 C107 H10I 111.9 . .
N49 C107 H10I 111.9 . .
C106 C107 H10I 111.9 . .
N43 C108 N50 115.3(4) . .
N43 C108 C109 104.0(5) . .
N50 C108 C109 102.1(5) . .
N43 C108 H10J 111.6 . .
N50 C108 H10J 111.6 . .
C109 C108 H10J 111.6 . .
N51 C109 N42 116.4(4) . .
N51 C109 C108 104.2(5) . .
N42 C109 C108 101.5(5) . .
N51 C109 H10K 111.3 . .
N42 C109 H10K 111.3 . .
C108 C109 H10K 111.3 . .
N41 C110 N52 115.7(5) . .
N41 C110 C105 104.6(5) . 5_565
N52 C110 C105 103.4(5) . 5_565
N41 C110 H11B 110.9 . .
N52 C110 H11B 110.9 . .
C105 C110 H11B 110.9 5_565 .
N52 C111 N51 113.5(5) . .
N52 C111 H11C 108.9 . .
N51 C111 H11C 108.9 . .
N52 C111 H11D 108.9 . .
N51 C111 H11D 108.9 . .
H11C C111 H11D 107.7 . .
O31 C112 N50 127.1(5) . .
O31 C112 N51 124.9(6) . .
N50 C112 N51 108.0(5) . .
N50 C113 N49 114.3(4) . .
N50 C113 H11E 108.7 . .
N49 C113 H11E 108.7 . .
N50 C113 H11F 108.7 . .
N49 C113 H11F 108.7 . .
H11E C113 H11F 107.6 . .
O30 C114 N48 125.8(6) . .
O30 C114 N49 127.0(6) . .
N48 C114 N49 107.2(6) . .
N47 C115 N48 114.7(4) . .
N47 C115 H11G 108.6 . .
N48 C115 H11G 108.6 . .
N47 C115 H11H 108.6 . .
N48 C115 H11H 108.6 . .
H11G C115 H11H 107.6 . .
O32 C116 N33 127.4(7) . .
O32 C116 N32 124.6(7) . .
N33 C116 N32 108.0(6) . .
C8 N1 C9 118.4(4) . .
C8 N1 H1A 120.8 . .
C9 N1 H1A 120.8 . .
C15 N2 C14 118.9(5) . .
C15 N2 H2A 120.6 . .
C14 N2 H2A 120.6 . .
C31 N3 C30 115.2(4) . .
C31 N3 H3A 108.5 . .
C30 N3 H3A 108.5 . .
C31 N3 H3B 108.5 . .
C30 N3 H3B 108.5 . .
H3A N3 H3B 107.5 . .
C41 N4 C42 114.0(4) . .
C41 N4 H4A 108.8 . .
C42 N4 H4A 108.8 . .
C41 N4 H4B 108.8 . .
C42 N4 H4B 108.8 . .
H4A N4 H4B 107.7 . .
C45 N5 C57 112.8(4) . .
C45 N5 C56 122.8(4) . .
C57 N5 C56 123.6(4) . .
C45 N6 C58 112.3(4) . .
C45 N6 C46 122.8(4) . .
C58 N6 C46 124.2(4) . .
C47 N7 C46 123.1(4) . .
C47 N7 C59 113.0(4) . .
C46 N7 C59 123.4(4) . .
C47 N8 C48 122.8(5) . .
C47 N8 C60 112.1(5) . .
C48 N8 C60 123.9(5) . .
C49 N9 C48 122.9(5) . .
C49 N9 C61 112.8(5) . .
C48 N9 C61 122.7(5) . .
C49 N10 C50 121.8(6) . .
C49 N10 C62 113.2(5) . .
C50 N10 C62 123.3(5) . .
C51 N11 C63 112.3(6) . .
C51 N11 C50 122.6(6) . .
C63 N11 C50 125.1(5) . .
C51 N12 C52 121.7(6) . .
C51 N12 C64 111.1(6) . .
C52 N12 C64 125.6(6) . .
C53 N13 C65 113.3(5) . .
C53 N13 C52 121.8(5) . .
C65 N13 C52 124.8(5) . .
C53 N14 C54 122.1(5) . .
C53 N14 C66 112.2(5) . .
C54 N14 C66 124.7(5) . .
C55 N15 C67 113.3(4) . .
C55 N15 C54 121.9(5) . .
C67 N15 C54 123.4(4) . .
C55 N16 C56 123.3(5) . .
C55 N16 C68 113.6(4) . .
C56 N16 C68 122.0(4) . .
C80 N17 C69 122.6(4) . .
C80 N17 C68 112.5(4) . .
C69 N17 C68 124.3(4) . .
C70 N18 C57 112.0(4) . .
C70 N18 C69 122.5(4) . .
C57 N18 C69 125.0(4) . .
C70 N19 C58 113.0(4) . .
C70 N19 C71 122.5(4) . .
C58 N19 C71 124.0(4) . .
C72 N20 C59 112.7(5) . .
C72 N20 C71 122.4(5) . .
C59 N20 C71 123.5(4) . .
C72 N21 C60 113.7(5) . .
C72 N21 C73 122.2(5) . .
C60 N21 C73 123.1(5) . .
C74 N22 C73 123.7(6) . .
C74 N22 C61 113.1(6) . .
C73 N22 C61 122.3(5) . .
C74 N23 C62 113.3(6) . .
C74 N23 C75 122.3(6) . .
C62 N23 C75 124.0(6) . .
C76 N24 C75 120.1(6) . .
C76 N24 C63 112.6(6) . .
C75 N24 C63 125.2(6) . .
C76 N25 C64 113.5(6) . .
C76 N25 C77 122.0(6) . .
C64 N25 C77 124.5(6) . .
C78 N26 C77 122.5(5) . .
C78 N26 C65 112.2(5) . .
C77 N26 C65 124.2(5) . .
C78 N27 C66 112.4(5) . .
C78 N27 C79 122.5(5) . .
C66 N27 C79 123.0(5) . .
C80 N28 C67 112.2(4) . .
C80 N28 C79 122.4(5) . .
C67 N28 C79 124.0(4) . .
C81 N29 C91 114.0(6) . .
C81 N29 C82 121.5(6) . .
C91 N29 C82 123.7(6) . .
C83 N30 C90 112.2(5) . .
C83 N30 C82 123.0(6) . .
C90 N30 C82 124.2(6) . .
C83 N31 C84 122.5(5) . .
C83 N31 C89 112.4(5) . .
C84 N31 C89 124.0(5) . .
C116 N32 C84 122.5(6) . .
C116 N32 C88 112.3(6) . .
C84 N32 C88 123.9(5) . .
C116 N33 C85 122.4(6) . .
C116 N33 C87 112.3(6) . .
C85 N33 C87 124.1(6) . .
C92 N34 C86 113.3(6) 7_556 .
C92 N34 C85 124.4(6) 7_556 .
C86 N34 C85 121.8(6) . .
C81 N35 C97 122.5(6) 7_556 .
C81 N35 C86 112.1(6) 7_556 .
C97 N35 C86 123.0(5) . .
C96 N36 C97 124.1(5) . .
C96 N36 C87 111.0(5) . .
C97 N36 C87 124.2(5) . .
C96 N37 C95 122.8(5) . .
C96 N37 C88 113.0(5) . .
C95 N37 C88 123.8(5) . .
C94 N38 C89 112.8(5) . .
C94 N38 C95 122.1(5) . .
C89 N38 C95 124.8(4) . .
C94 N39 C90 112.4(5) . .
C94 N39 C93 121.7(5) . .
C90 N39 C93 124.8(6) . .
C92 N40 C93 122.9(6) . .
C92 N40 C91 113.6(6) . .
C93 N40 C91 123.1(6) . .
C98 N41 C110 113.9(6) . .
C98 N41 C99 122.0(6) . .
C110 N41 C99 123.4(5) . .
C100 N42 C109 113.7(5) . .
C100 N42 C99 122.8(5) . .
C109 N42 C99 123.0(6) . .
C100 N43 C108 113.3(6) . .
C100 N43 C101 122.5(5) . .
C108 N43 C101 122.9(5) . .
C102 N44 C107 112.8(5) . .
C102 N44 C101 122.5(5) . .
C107 N44 C101 123.4(5) . .
C102 N45 C106 112.4(5) . .
C102 N45 C103 123.2(6) . .
C106 N45 C103 124.3(5) . .
C104 N46 C103 120.6(6) . .
C104 N46 C105 113.5(5) . .
C103 N46 C105 125.3(5) . .
C98 N47 C115 121.7(6) 5_565 .
C98 N47 C105 113.4(5) 5_565 .
C115 N47 C105 124.6(6) . .
C114 N48 C106 112.1(5) . .
C114 N48 C115 121.0(5) . .
C106 N48 C115 125.4(5) . .
C114 N49 C107 113.7(5) . .
C114 N49 C113 121.1(5) . .
C107 N49 C113 124.7(4) . .
C112 N50 C113 123.1(5) . .
C112 N50 C108 113.1(5) . .
C113 N50 C108 123.6(5) . .
C112 N51 C109 112.5(5) . .
C112 N51 C111 123.6(5) . .
C109 N51 C111 122.7(5) . .
C104 N52 C111 123.7(5) 5_565 .
C104 N52 C110 111.8(5) 5_565 .
C111 N52 C110 121.6(5) . .
C1 O2 Cu1 113.7(3) . .
C23 O4 Cu1 111.8(3) . .
C34 O5 Cu1 112.6(3) . .
C22 O7 Cu1 112.1(3) . 8_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.960(3) .
Cu1 O5 1.960(3) .
Cu1 O4 1.962(3) .
Cu1 O7 1.965(3) 8_556
C1 O1 1.257(5) .
C1 O2 1.274(5) .
C1 C2 1.491(6) .
C2 C4 1.377(6) .
C2 C3 1.381(6) .
C3 C6 1.385(7) .
C3 H3C 0.9300 .
C4 C5 1.375(6) .
C4 H4C 0.9300 .
C5 C7 1.362(6) .
C5 H5A 0.9300 .
C6 C7 1.357(7) .
C6 H6A 0.9300 .
C7 C8 1.515(7) .
C8 N1 1.377(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N1 1.440(5) .
C9 C10 1.495(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.439(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.465(8) .
C11 H11A 0.9300 .
C12 C13 1.417(7) .
C12 H12A 0.9300 .
C13 C14 1.477(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N2 1.447(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N2 1.392(8) .
C15 C16 1.497(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C18 1.319(6) .
C16 C17 1.379(8) .
C17 C19 1.392(8) .
C17 H17A 0.9300 .
C18 C20 1.389(6) .
C18 H18A 0.9300 .
C19 C21 1.347(6) .
C19 H19A 0.9300 .
C20 C21 1.374(6) .
C20 H20A 0.9300 .
C21 C22 1.504(6) .
C22 O8 1.241(5) .
C22 O7 1.280(5) .
C23 O3 1.222(5) .
C23 O4 1.278(5) .
C23 C24 1.512(6) .
C24 C25 1.369(6) .
C24 C26 1.370(6) .
C25 C27 1.389(7) .
C25 H25A 0.9300 .
C26 C28 1.361(6) .
C26 H26A 0.9300 .
C27 C29 1.386(7) .
C27 H27A 0.9300 .
C28 C29 1.371(6) .
C28 H28A 0.9300 .
C29 C30 1.477(6) .
C30 N3 1.474(6) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 N3 1.463(5) .
C31 C32 1.556(9) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.343(11) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O6 1.236(5) .
C34 O5 1.282(5) .
C34 C35 1.504(6) .
C35 C37 1.366(6) .
C35 C36 1.385(6) .
C36 C38 1.404(6) .
C36 H36A 0.9300 .
C37 C39 1.368(6) .
C37 H37A 0.9300 .
C38 C40 1.353(6) .
C38 H38A 0.9300 .
C39 C40 1.373(6) .
C39 H39A 0.9300 .
C40 C41 1.480(6) .
C41 N4 1.444(6) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N4 1.481(5) .
C42 C43 1.655(8) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.406(10) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 O9 1.219(5) .
C45 N5 1.357(6) .
C45 N6 1.384(6) .
C46 N6 1.441(6) .
C46 N7 1.456(6) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 O10 1.225(6) .
C47 N8 1.364(6) .
C47 N7 1.368(6) .
C48 N8 1.418(6) .
C48 N9 1.446(6) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 O11 1.214(6) .
C49 N9 1.369(7) .
C49 N10 1.385(7) .
C50 N10 1.445(7) .
C50 N11 1.448(7) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 O12 1.241(7) .
C51 N11 1.351(7) .
C51 N12 1.378(8) .
C52 N12 1.421(6) .
C52 N13 1.450(6) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 O13 1.223(6) .
C53 N14 1.376(7) .
C53 N13 1.383(7) .
C54 N14 1.433(6) .
C54 N15 1.471(6) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 O14 1.231(6) .
C55 N16 1.361(6) .
C55 N15 1.370(6) .
C56 N16 1.436(6) .
C56 N5 1.448(5) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C57 N18 1.442(5) .
C57 N5 1.444(5) .
C57 C58 1.557(6) .
C57 H57A 0.9800 .
C58 N19 1.427(5) .
C58 N6 1.438(5) .
C58 H58A 0.9800 .
C59 N20 1.428(6) .
C59 N7 1.460(6) .
C59 C60 1.553(7) .
C59 H59A 0.9800 .
C60 N21 1.445(6) .
C60 N8 1.462(6) .
C60 H60A 0.9800 .
C61 N22 1.454(7) .
C61 N9 1.460(7) .
C61 C62 1.557(7) .
C61 H61A 0.9800 .
C62 N23 1.418(7) .
C62 N10 1.459(7) .
C62 H62A 0.9800 .
C63 N11 1.422(7) .
C63 N24 1.449(7) .
C63 C64 1.537(7) .
C63 H63A 0.9800 .
C64 N25 1.410(7) .
C64 N12 1.458(7) .
C64 H64A 0.9800 .
C65 N13 1.432(6) .
C65 N26 1.444(6) .
C65 C66 1.507(7) .
C65 H65A 0.9800 .
C66 N14 1.444(6) .
C66 N27 1.458(6) .
C66 H66A 0.9800 .
C67 N28 1.429(6) .
C67 N15 1.448(6) .
C67 C68 1.556(6) .
C67 H67A 0.9800 .
C68 N17 1.444(5) .
C68 N16 1.454(6) .
C68 H68A 0.9800 .
C69 N17 1.433(5) .
C69 N18 1.449(6) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 O16 1.221(5) .
C70 N19 1.374(6) .
C70 N18 1.378(6) .
C71 N20 1.434(6) .
C71 N19 1.454(6) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 O17 1.224(6) .
C72 N21 1.353(6) .
C72 N20 1.381(6) .
C73 N22 1.438(7) .
C73 N21 1.455(6) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 O18 1.215(7) .
C74 N22 1.346(7) .
C74 N23 1.376(7) .
C75 N23 1.439(7) .
C75 N24 1.446(7) .
C75 H75A 0.9700 .
C75 H75B 0.9700 .
C76 O19 1.197(7) .
C76 N24 1.379(8) .
C76 N25 1.379(7) .
C77 N26 1.435(7) .
C77 N25 1.443(7) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 O20 1.216(6) .
C78 N27 1.357(7) .
C78 N26 1.361(7) .
C79 N28 1.429(6) .
C79 N27 1.478(6) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 O15 1.223(6) .
C80 N17 1.363(6) .
C80 N28 1.367(6) .
C81 O21 1.222(7) .
C81 N29 1.361(7) .
C81 N35 1.367(8) 7_556
C82 N30 1.438(7) .
C82 N29 1.458(7) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C83 O22 1.226(7) .
C83 N30 1.380(8) .
C83 N31 1.386(7) .
C84 N32 1.423(7) .
C84 N31 1.441(7) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 N33 1.420(7) .
C85 N34 1.467(7) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 N34 1.402(7) .
C86 N35 1.476(7) .
C86 C91 1.577(8) 7_556
C86 H86A 0.9800 .
C87 N33 1.460(7) .
C87 N36 1.481(7) .
C87 C88 1.511(7) .
C87 H87A 0.9800 .
C88 N32 1.435(6) .
C88 N37 1.437(6) .
C88 H88A 0.9800 .
C89 N38 1.417(6) .
C89 N31 1.440(7) .
C89 C90 1.560(7) .
C89 H89A 0.9800 .
C90 N30 1.437(7) .
C90 N39 1.440(7) .
C90 H90A 0.9800 .
C91 N29 1.418(7) .
C91 N40 1.477(7) .
C91 C86 1.577(8) 7_556
C91 H91A 0.9800 .
C92 O23 1.209(7) .
C92 N34 1.349(7) 7_556
C92 N40 1.355(7) .
C93 N40 1.431(7) .
C93 N39 1.456(7) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
C94 O24 1.218(6) .
C94 N38 1.355(7) .
C94 N39 1.373(7) .
C95 N37 1.417(6) .
C95 N38 1.453(6) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C96 O25 1.221(6) .
C96 N36 1.357(6) .
C96 N37 1.378(6) .
C97 N36 1.418(7) .
C97 N35 1.442(7) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 O26 1.173(7) .
C98 N41 1.371(7) .
C98 N47 1.386(8) 5_565
C99 N41 1.420(7) .
C99 N42 1.465(7) .
C99 H99A 0.9700 .
C99 H99B 0.9700 .
C100 O27 1.213(6) .
C100 N43 1.362(7) .
C100 N42 1.376(7) .
C101 N44 1.435(6) .
C101 N43 1.467(7) .
C101 H10C 0.9700 .
C101 H10D 0.9700 .
C102 O28 1.238(6) .
C102 N45 1.345(7) .
C102 N44 1.384(7) .
C103 N46 1.434(7) .
C103 N45 1.446(7) .
C103 H10E 0.9700 .
C103 H10F 0.9700 .
C104 O29 1.207(7) .
C104 N46 1.369(7) .
C104 N52 1.371(7) 5_565
C105 N46 1.451(7) .
C105 N47 1.453(7) .
C105 C110 1.520(7) 5_565
C105 H10G 0.9800 .
C106 N48 1.427(7) .
C106 N45 1.437(6) .
C106 C107 1.556(7) .
C106 H10H 0.9800 .
C107 N44 1.413(6) .
C107 N49 1.433(6) .
C107 H10I 0.9800 .
C108 N43 1.433(6) .
C108 N50 1.462(6) .
C108 C109 1.565(7) .
C108 H10J 0.9800 .
C109 N51 1.435(6) .
C109 N42 1.454(6) .
C109 H10K 0.9800 .
C110 N41 1.422(7) .
C110 N52 1.488(7) .
C110 C105 1.520(7) 5_565
C110 H11B 0.9800 .
C111 N52 1.435(6) .
C111 N51 1.442(7) .
C111 H11C 0.9700 .
C111 H11D 0.9700 .
C112 O31 1.228(6) .
C112 N50 1.366(6) .
C112 N51 1.381(6) .
C113 N50 1.426(6) .
C113 N49 1.447(6) .
C113 H11E 0.9700 .
C113 H11F 0.9700 .
C114 O30 1.214(6) .
C114 N48 1.374(7) .
C114 N49 1.380(7) .
C115 N47 1.420(6) .
C115 N48 1.451(6) .
C115 H11G 0.9700 .
C115 H11H 0.9700 .
C116 O32 1.236(7) .
C116 N33 1.324(7) .
C116 N32 1.388(7) .
N1 H1A 0.8600 .
N2 H2A 0.8600 .
N3 H3A 0.9700 .
N3 H3B 0.9700 .
N4 H4A 0.9700 .
N4 H4B 0.9700 .
N34 C92 1.349(7) 7_556
N35 C81 1.367(8) 7_556
N47 C98 1.386(8) 5_565
N52 C104 1.371(7) 5_565
O7 Cu1 1.965(3) 8_455
