#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313390.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_4313390
loop_
_publ_author_name
'Guo Dong'
'Qian Chun-qi'
'Duan Chun-ying'
'Pang Ke-liang'
'Meng Qing-jin'
_publ_contact_author_address
;
Coordination Chemistry Institute
The State Key Laboratory of Coordinaiton Chemistry
Nanjing University , Nanjing 210093
P. R. China
;
_publ_contact_author_email       duancy@nju.edu.cn
_publ_contact_author_fax         '00 86 25 331 4502'
_publ_contact_author_name        'Dr. Duan Chun-ying'
_publ_contact_author_phone       '00 86 25 359 7006'
_publ_section_title
;
 Synthesis and Structural Characterization of a Novel Mixed-Valent
 CuIICuICuII Triangular Metallomacrocycle Using an Imine-Based Rigid
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2024
_journal_page_last               2030
_journal_paper_doi               10.1021/ic0260668
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C81 H71 Cu3 N6 O11'
_chemical_formula_weight         1495.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.917(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.687(10)
_cell_length_b                   24.161(13)
_cell_length_c                   18.484(10)
_cell_measurement_reflns_used    574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.297
_cell_measurement_theta_min      2.155
_cell_volume                     7687(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.2291
_diffrn_reflns_av_sigmaI/netI    0.5067
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30319
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         10026
_refine_ls_number_restraints     643
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.2919
_refine_ls_R_factor_gt           0.0758
_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 
 [0.00000+1.00000exp(3.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0000P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                2245
_reflns_number_total             10026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0260668si20021217_080554.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.30835(6) 0.52368(4) 0.27411(6) 0.0588(4) Uani 1 1 d . . .
Cu2 Cu 1.53766(7) 0.33292(5) 0.93880(7) 0.0710(5) Uani 1 1 d . . .
Cu3 Cu 1.01795(6) 0.63438(5) 0.71028(7) 0.0685(4) Uani 1 1 d . . .
O1 O 1.3240(3) 0.4829(2) 0.1932(3) 0.069(2) Uani 1 1 d . . .
O2 O 0.9681(3) 0.6277(2) 0.7788(3) 0.081(2) Uani 1 1 d . . .
O3 O 0.9575(3) 0.6959(2) 0.6661(4) 0.092(3) Uani 1 1 d . . .
O4 O 1.6412(3) 0.3080(2) 0.9876(3) 0.074(2) Uani 1 1 d . . .
O5 O 1.5109(3) 0.2843(2) 1.0014(3) 0.093(3) Uani 1 1 d . . .
O6 O 1.3036(3) 0.5907(2) 0.2188(3) 0.079(3) Uani 1 1 d . . .
N1 N 1.2520(3) 0.46221(17) 0.3013(3) 0.049(2) Uani 1 1 d D . .
N2 N 1.0289(3) 0.5562(2) 0.6952(2) 0.060(3) Uani 1 1 d D . .
N3 N 1.1082(3) 0.65969(18) 0.6976(3) 0.063(3) Uani 1 1 d D . .
N4 N 1.5695(2) 0.4091(2) 0.9234(3) 0.065(3) Uani 1 1 d D . .
N5 N 1.4401(3) 0.3261(2) 0.8462(3) 0.061(3) Uani 1 1 d D . .
N6 N 1.3529(3) 0.55555(16) 0.3785(3) 0.055(3) Uani 1 1 d D . .
C1 C 1.3178(3) 0.4291(3) 0.1787(3) 0.070(3) Uani 1 1 d DU . .
C2 C 1.3449(4) 0.4096(2) 0.1228(4) 0.095(4) Uani 1 1 d DU . .
H2A H 1.3673 0.4327 0.0972 0.114 Uiso 1 1 calc R . .
C3 C 1.3358(4) 0.3531(2) 0.1084(4) 0.106(4) Uani 1 1 d DU . .
H3A H 1.3524 0.3380 0.0713 0.127 Uiso 1 1 calc R . .
C4 C 1.3028(4) 0.3179(3) 0.1468(3) 0.107(4) Uani 1 1 d DU . .
H4A H 1.3006 0.2800 0.1371 0.128 Uiso 1 1 calc R . .
C5 C 1.2730(4) 0.3391(2) 0.1999(4) 0.097(4) Uani 1 1 d DU . .
H5A H 1.2480 0.3162 0.2232 0.117 Uiso 1 1 calc R . .
C6 C 1.2820(3) 0.3954(2) 0.2167(3) 0.071(3) Uani 1 1 d DU . .
C7 C 1.2479(3) 0.4128(2) 0.2717(3) 0.060(3) Uani 1 1 d DU . .
H7A H 1.2208 0.3862 0.2872 0.072 Uiso 1 1 calc R . .
C8 C 1.2139(3) 0.4714(2) 0.3532(3) 0.045(3) Uani 1 1 d DU . .
C9 C 1.1837(3) 0.5228(2) 0.3537(3) 0.051(3) Uani 1 1 d DU . .
H9A H 1.1836 0.5498 0.3178 0.061 Uiso 1 1 calc R . .
C10 C 1.1530(3) 0.5332(3) 0.4098(3) 0.061(3) Uani 1 1 d DU . .
H10A H 1.1332 0.5686 0.4088 0.073 Uiso 1 1 calc R . .
C11 C 1.1478(4) 0.4984(2) 0.4668(4) 0.056(3) Uani 1 1 d DU . .
C12 C 1.1779(3) 0.4470(2) 0.4606(3) 0.060(3) Uani 1 1 d DU . .
H12A H 1.1753 0.4192 0.4943 0.072 Uiso 1 1 calc R . .
C13 C 1.2116(4) 0.4340(3) 0.4081(3) 0.058(3) Uani 1 1 d DU . .
H13A H 1.2333 0.3991 0.4101 0.069 Uiso 1 1 calc R . .
C14 C 1.1184(3) 0.5122(2) 0.5245(3) 0.041(2) Uani 1 1 d DU . .
C15 C 1.0659(3) 0.5550(3) 0.5134(3) 0.052(3) Uani 1 1 d DU . .
H15A H 1.0501 0.5757 0.4674 0.063 Uiso 1 1 calc R . .
C16 C 1.0365(3) 0.5676(3) 0.5694(3) 0.043(3) Uani 1 1 d DU . .
H16A H 1.0011 0.5965 0.5601 0.052 Uiso 1 1 calc R . .
C17 C 1.0581(3) 0.5384(2) 0.6390(3) 0.046(3) Uani 1 1 d DU . .
C18 C 1.1118(3) 0.4972(2) 0.6485(3) 0.047(3) Uani 1 1 d DU . .
H18A H 1.1289 0.4772 0.6951 0.056 Uiso 1 1 calc R . .
C19 C 1.1420(3) 0.4835(3) 0.5939(3) 0.046(3) Uani 1 1 d DU . .
H19A H 1.1780 0.4550 0.6040 0.055 Uiso 1 1 calc R . .
C20 C 1.0105(3) 0.5187(3) 0.7352(3) 0.061(3) Uani 1 1 d DU . .
H20A H 1.0166 0.4819 0.7238 0.074 Uiso 1 1 calc R . .
C21 C 0.9814(3) 0.5290(2) 0.7961(3) 0.066(3) Uani 1 1 d DU . .
C22 C 0.9674(3) 0.4809(3) 0.8305(3) 0.089(3) Uani 1 1 d DU . .
H22A H 0.9807 0.4469 0.8155 0.107 Uiso 1 1 calc R . .
C23 C 0.9347(4) 0.4815(3) 0.8856(4) 0.095(3) Uani 1 1 d DU . .
H23A H 0.9262 0.4500 0.9100 0.114 Uiso 1 1 calc R . .
C24 C 0.9159(4) 0.5349(2) 0.9005(4) 0.087(3) Uani 1 1 d DU . .
H24A H 0.8935 0.5393 0.9371 0.105 Uiso 1 1 calc R . .
C25 C 0.9286(3) 0.5822(3) 0.8638(3) 0.076(3) Uani 1 1 d DU . .
H25A H 0.9127 0.6158 0.8769 0.091 Uiso 1 1 calc R . .
C26 C 0.9631(4) 0.5832(3) 0.8094(4) 0.060(3) Uani 1 1 d DU . .
C27 C 0.9760(3) 0.7334(3) 0.6272(4) 0.084(3) Uani 1 1 d DU . .
C28 C 0.9230(4) 0.7743(2) 0.5856(4) 0.105(4) Uani 1 1 d DU . .
H28A H 0.8751 0.7729 0.5899 0.126 Uiso 1 1 calc R . .
C29 C 0.9313(3) 0.8168(3) 0.5387(5) 0.121(4) Uani 1 1 d DU . .
H29A H 0.8913 0.8408 0.5105 0.145 Uiso 1 1 calc R . .
C30 C 1.0053(3) 0.8197(3) 0.5381(5) 0.116(4) Uani 1 1 d DU . .
H30A H 1.0167 0.8484 0.5109 0.139 Uiso 1 1 calc R . .
C31 C 1.0626(4) 0.7816(3) 0.5766(4) 0.117(4) Uani 1 1 d DU . .
H31A H 1.1115 0.7846 0.5747 0.141 Uiso 1 1 calc R . .
C32 C 1.0466(3) 0.7386(2) 0.6183(4) 0.085(3) Uani 1 1 d DU . .
C33 C 1.1108(3) 0.7008(2) 0.6540(4) 0.075(4) Uani 1 1 d DU . .
H33A H 1.1559 0.7063 0.6450 0.090 Uiso 1 1 calc R . .
C34 C 1.1785(3) 0.6289(3) 0.7280(3) 0.066(3) Uani 1 1 d DU . .
C35 C 1.1979(3) 0.6072(3) 0.8037(3) 0.071(3) Uani 1 1 d DU . .
H35A H 1.1666 0.6140 0.8314 0.086 Uiso 1 1 calc R . .
C36 C 1.2653(3) 0.5752(3) 0.8366(4) 0.075(3) Uani 1 1 d DU . .
H36A H 1.2789 0.5614 0.8871 0.090 Uiso 1 1 calc R . .
C37 C 1.3129(4) 0.5634(3) 0.7958(3) 0.053(3) Uani 1 1 d DU . .
C38 C 1.2950(3) 0.5877(2) 0.7216(3) 0.052(3) Uani 1 1 d DU . .
H38A H 1.3280 0.5825 0.6954 0.063 Uiso 1 1 calc R . .
C39 C 1.2274(3) 0.6196(3) 0.6869(4) 0.065(3) Uani 1 1 d DU . .
H39A H 1.2149 0.6346 0.6371 0.078 Uiso 1 1 calc R . .
C40 C 1.3832(3) 0.5243(3) 0.8305(3) 0.057(3) Uani 1 1 d DU . .
C41 C 1.3863(3) 0.4895(2) 0.8911(4) 0.062(3) Uani 1 1 d DU . .
H41A H 1.3490 0.4910 0.9128 0.075 Uiso 1 1 calc R . .
C42 C 1.4473(3) 0.4523(3) 0.9182(4) 0.073(3) Uani 1 1 d DU . .
H42A H 1.4475 0.4271 0.9563 0.087 Uiso 1 1 calc R . .
C43 C 1.5091(3) 0.4493(2) 0.8928(3) 0.066(3) Uani 1 1 d DU . .
C44 C 1.5052(4) 0.4878(2) 0.8352(4) 0.066(3) Uani 1 1 d DU . .
H44A H 1.5450 0.4889 0.8169 0.079 Uiso 1 1 calc R . .
C45 C 1.4437(3) 0.5246(3) 0.8044(4) 0.063(3) Uani 1 1 d DU . .
H45A H 1.4429 0.5498 0.7660 0.076 Uiso 1 1 calc R . .
C46 C 1.6411(2) 0.4218(3) 0.9357(4) 0.072(3) Uani 1 1 d DU . .
H46A H 1.6490 0.4567 0.9187 0.086 Uiso 1 1 calc R . .
C47 C 1.7101(3) 0.3879(2) 0.9728(4) 0.072(3) Uani 1 1 d DU . .
C48 C 1.7774(3) 0.4164(3) 0.9812(4) 0.080(3) Uani 1 1 d DU . .
H48A H 1.7750 0.4520 0.9614 0.096 Uiso 1 1 calc R . .
C49 C 1.8478(4) 0.3907(2) 1.0195(4) 0.092(4) Uani 1 1 d DU . .
H49A H 1.8948 0.4077 1.0271 0.110 Uiso 1 1 calc R . .
C50 C 1.8437(3) 0.3378(3) 1.0457(4) 0.082(3) Uani 1 1 d DU . .
H50A H 1.8901 0.3190 1.0717 0.099 Uiso 1 1 calc R . .
C51 C 1.7754(3) 0.3109(3) 1.0361(5) 0.087(4) Uani 1 1 d DU . .
H51A H 1.7782 0.2753 1.0560 0.105 Uiso 1 1 calc R . .
C52 C 1.7030(4) 0.3346(3) 0.9982(5) 0.083(4) Uani 1 1 d DU . .
C53 C 1.4396(4) 0.2628(3) 0.9860(3) 0.075(3) Uani 1 1 d DU . .
C54 C 1.4300(3) 0.2306(3) 1.0449(4) 0.096(4) Uani 1 1 d DU . .
H54A H 1.4739 0.2242 1.0903 0.115 Uiso 1 1 calc R . .
C55 C 1.3609(3) 0.2077(3) 1.0408(4) 0.094(4) Uani 1 1 d DU . .
H55A H 1.3562 0.1895 1.0831 0.113 Uiso 1 1 calc R . .
C56 C 1.2983(4) 0.2139(3) 0.9685(3) 0.082(3) Uani 1 1 d DU . .
H56A H 1.2508 0.1973 0.9601 0.098 Uiso 1 1 calc R . .
C57 C 1.3072(3) 0.2450(3) 0.9090(4) 0.087(4) Uani 1 1 d DU . .
H57A H 1.2641 0.2487 0.8620 0.105 Uiso 1 1 calc R . .
C58 C 1.3766(3) 0.2712(3) 0.9145(3) 0.072(3) Uani 1 1 d DU . .
C59 C 1.3792(3) 0.3004(3) 0.8464(3) 0.074(4) Uani 1 1 d DU . .
H59A H 1.3345 0.3006 0.8005 0.088 Uiso 1 1 calc R . .
C60 C 1.4254(3) 0.3539(2) 0.7746(3) 0.050(3) Uani 1 1 d DU . .
C61 C 1.4840(3) 0.3544(3) 0.7470(3) 0.056(3) Uani 1 1 d DU . .
H61A H 1.5287 0.3337 0.7724 0.067 Uiso 1 1 calc R . .
C62 C 1.4771(3) 0.3855(3) 0.6817(3) 0.059(3) Uani 1 1 d DU . .
H62A H 1.5161 0.3844 0.6623 0.071 Uiso 1 1 calc R . .
C63 C 1.4119(3) 0.4184(3) 0.6451(4) 0.065(3) Uani 1 1 d DU . .
C64 C 1.3545(3) 0.4165(3) 0.6760(3) 0.065(3) Uani 1 1 d DU . .
H64A H 1.3098 0.4374 0.6511 0.078 Uiso 1 1 calc R . .
C65 C 1.3593(3) 0.3858(3) 0.7409(3) 0.057(3) Uani 1 1 d DU . .
H65A H 1.3205 0.3865 0.7606 0.068 Uiso 1 1 calc R . .
C66 C 1.4008(3) 0.4558(2) 0.5766(3) 0.057(3) Uani 1 1 d DU . .
C67 C 1.4211(4) 0.4413(3) 0.5147(3) 0.052(3) Uani 1 1 d DU . .
H67A H 1.4450 0.4073 0.5169 0.062 Uiso 1 1 calc R . .
C68 C 1.4083(4) 0.4738(2) 0.4507(3) 0.048(3) Uani 1 1 d DU . .
H68A H 1.4228 0.4625 0.4103 0.057 Uiso 1 1 calc R . .
C69 C 1.3734(3) 0.5237(2) 0.4484(3) 0.046(3) Uani 1 1 d DU . .
C70 C 1.3516(4) 0.5406(3) 0.5082(3) 0.050(3) Uani 1 1 d DU . .
H70A H 1.3271 0.5745 0.5054 0.059 Uiso 1 1 calc R . .
C71 C 1.3666(4) 0.5069(2) 0.5714(3) 0.057(3) Uani 1 1 d DU . .
H71A H 1.3532 0.5187 0.6123 0.068 Uiso 1 1 calc R . .
C72 C 1.3606(4) 0.60900(18) 0.3881(3) 0.055(3) Uani 1 1 d DU . .
H72A H 1.3813 0.6207 0.4401 0.066 Uiso 1 1 calc R . .
C73 C 1.3422(4) 0.65310(19) 0.3306(3) 0.051(3) Uani 1 1 d DU . .
C74 C 1.3546(5) 0.7083(2) 0.3550(4) 0.071(3) Uani 1 1 d DU . .
H74A H 1.3719 0.7162 0.4083 0.085 Uiso 1 1 calc R . .
C75 C 1.3422(5) 0.7510(3) 0.3026(3) 0.082(4) Uani 1 1 d DU . .
H75A H 1.3524 0.7874 0.3199 0.099 Uiso 1 1 calc R . .
C76 C 1.3137(5) 0.7383(2) 0.2227(3) 0.076(3) Uani 1 1 d DU . .
H76A H 1.3034 0.7670 0.1866 0.092 Uiso 1 1 calc R . .
C77 C 1.3003(5) 0.6846(2) 0.1954(4) 0.076(3) Uani 1 1 d DU . .
H77A H 1.2820 0.6769 0.1420 0.091 Uiso 1 1 calc R . .
C78 C 1.3151(5) 0.6421(3) 0.2507(3) 0.054(3) Uani 1 1 d DU . .
O1W O 1.1167(5) 0.2182(4) 0.7459(5) 0.272(6) Uani 1 1 d . . .
H1WA H 1.1593 0.2035 0.7758 0.326 Uiso 1 1 d R . .
H1WB H 1.1015 0.2331 0.7008 0.326 Uiso 1 1 d R . .
C79 C 0.8025(7) 0.5809(4) 0.1114(4) 0.252(7) Uani 1 1 d DU . .
H79A H 0.8273 0.5466 0.1087 0.302 Uiso 1 1 d R . .
H79B H 0.8099 0.6079 0.0858 0.302 Uiso 1 1 d R . .
H79C H 0.7534 0.5799 0.0977 0.302 Uiso 1 1 d R . .
O7 O 0.8172(6) 0.6119(3) 0.1860(4) 0.266(6) Uani 1 1 d DU . .
H7B H 0.8658 0.6069 0.2098 0.319 Uiso 1 1 d R . .
O8 O 0.3912(5) 0.8097(3) 0.0757(5) 0.164(5) Uani 0.75 1 d PDU . .
H8O H 0.3513 0.7995 0.0364 0.197 Uiso 0.75 1 d PR . .
C80 C 0.4640(6) 0.8313(5) 0.1398(7) 0.173(7) Uani 0.75 1 d PDU . .
H80A H 0.4541 0.8703 0.1388 0.207 Uiso 0.75 1 d PR . .
H80B H 0.5104 0.8258 0.1303 0.207 Uiso 0.75 1 d PR . .
H80C H 0.4719 0.8175 0.1911 0.207 Uiso 0.75 1 d PR . .
O9 O 1.1499(9) 0.3067(4) 0.6845(4) 0.269(6) Uani 0.75 1 d PDU . .
H9O H 1.1730 0.3013 0.7174 0.323 Uiso 0.75 1 d PR . .
C81 C 1.1292(10) 0.3154(5) 0.6007(4) 0.206(7) Uani 0.75 1 d PDU . .
H81F H 1.0925 0.3447 0.5948 0.247 Uiso 0.75 1 d PR . .
H81D H 1.0988 0.2841 0.5738 0.247 Uiso 0.75 1 d PR . .
H81E H 1.1620 0.3283 0.5752 0.247 Uiso 0.75 1 d PR . .
C81' C 0.8834(4) 0.3164(6) 0.6915(11) 0.162(8) Uani 0.50 1 d PDU A 1
H81C H 0.8819 0.3044 0.6431 0.194 Uiso 0.50 1 d PR A 1
H81A H 0.8598 0.2895 0.7108 0.194 Uiso 0.50 1 d PR A 1
H81B H 0.8389 0.3372 0.6828 0.194 Uiso 0.50 1 d PR A 1
O9' O 0.9601(5) 0.3442(5) 0.7120(8) 0.191(7) Uani 0.50 1 d PDU A 1
H9O' H 0.9792 0.3697 0.6933 0.229 Uiso 0.50 1 d PR A 1
O2W O 0.2275(11) 0.8280(8) 0.0222(11) 0.234(10) Uiso 0.50 1 d P B 2
O2W' O 0.9169(14) 0.2992(10) 0.6467(13) 0.272(12) Uiso 0.50 1 d P C 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
_geom_angle_publ_flag
O6 Cu1 O1 90.5(2) . . ?
O6 Cu1 N6 96.2(2) . . ?
O1 Cu1 N6 148.1(2) . . ?
O6 Cu1 N1 148.4(2) . . ?
O1 Cu1 N1 94.0(2) . . ?
N6 Cu1 N1 96.2(2) . . ?
O5 Cu2 O4 88.6(3) . . ?
O5 Cu2 N5 96.1(2) . . ?
O4 Cu2 N5 145.3(2) . . ?
O5 Cu2 N4 147.8(3) . . ?
O4 Cu2 N4 93.2(2) . . ?
N5 Cu2 N4 100.5(2) . . ?
O2 Cu3 O3 89.3(3) . . ?
O2 Cu3 N3 145.5(2) . . ?
O3 Cu3 N3 96.1(2) . . ?
O2 Cu3 N2 97.1(2) . . ?
O3 Cu3 N2 143.3(2) . . ?
N3 Cu3 N2 98.5(2) . . ?
C1 O1 Cu1 129.7(5) . . ?
C26 O2 Cu3 122.5(5) . . ?
C27 O3 Cu3 124.1(5) . . ?
C52 O4 Cu2 128.0(5) . . ?
C53 O5 Cu2 126.6(4) . . ?
C78 O6 Cu1 125.5(4) . . ?
C7 N1 C8 117.7(5) . . ?
C7 N1 Cu1 121.7(4) . . ?
C8 N1 Cu1 120.5(3) . . ?
C20 N2 C17 118.0(5) . . ?
C20 N2 Cu3 122.3(4) . . ?
C17 N2 Cu3 119.7(4) . . ?
C33 N3 C34 113.3(5) . . ?
C33 N3 Cu3 125.3(4) . . ?
C34 N3 Cu3 120.9(4) . . ?
C46 N4 C43 120.5(5) . . ?
C46 N4 Cu2 122.5(4) . . ?
C43 N4 Cu2 116.9(3) . . ?
C59 N5 C60 112.3(4) . . ?
C59 N5 Cu2 123.8(4) . . ?
C60 N5 Cu2 123.5(4) . . ?
C72 N6 C69 115.8(5) . . ?
C72 N6 Cu1 120.7(4) . . ?
C69 N6 Cu1 123.3(3) . . ?
O1 C1 C2 116.9(6) . . ?
O1 C1 C6 119.4(6) . . ?
C2 C1 C6 123.6(6) . . ?
C3 C2 C1 114.9(7) . . ?
C3 C2 H2A 122.6 . . ?
C1 C2 H2A 122.6 . . ?
C2 C3 C4 123.2(7) . . ?
C2 C3 H3A 118.4 . . ?
C4 C3 H3A 118.4 . . ?
C3 C4 C5 120.5(7) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 117.9(7) . . ?
C6 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 C7 112.9(5) . . ?
C1 C6 C7 127.2(5) . . ?
N1 C7 C6 126.0(6) . . ?
N1 C7 H7A 117.0 . . ?
C6 C7 H7A 117.0 . . ?
C9 C8 C13 117.4(6) . . ?
C9 C8 N1 117.8(5) . . ?
C13 C8 N1 124.5(5) . . ?
C8 C9 C10 117.6(6) . . ?
C8 C9 H9A 121.2 . . ?
C10 C9 H9A 121.2 . . ?
C11 C10 C9 129.1(6) . . ?
C11 C10 H10A 115.4 . . ?
C9 C10 H10A 115.4 . . ?
C10 C11 C12 109.3(6) . . ?
C10 C11 C14 126.4(5) . . ?
C12 C11 C14 124.3(6) . . ?
C13 C12 C11 124.9(6) . . ?
C13 C12 H12A 117.5 . . ?
C11 C12 H12A 117.5 . . ?
C8 C13 C12 121.6(6) . . ?
C8 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C19 C14 C15 117.8(6) . . ?
C19 C14 C11 120.5(5) . . ?
C15 C14 C11 121.7(5) . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C17 C16 C15 121.8(6) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C18 C17 C16 114.9(5) . . ?
C18 C17 N2 126.7(5) . . ?
C16 C17 N2 118.2(5) . . ?
C19 C18 C17 124.7(6) . . ?
C19 C18 H18A 117.6 . . ?
C17 C18 H18A 117.6 . . ?
C14 C19 C18 119.4(6) . . ?
C14 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
N2 C20 C21 125.8(6) . . ?
N2 C20 H20A 117.1 . . ?
C21 C20 H20A 117.1 . . ?
C22 C21 C26 126.7(6) . . ?
C22 C21 C20 113.8(5) . . ?
C26 C21 C20 119.2(5) . . ?
C23 C22 C21 122.9(7) . . ?
C23 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
C22 C23 C24 112.0(7) . . ?
C22 C23 H23A 124.0 . . ?
C24 C23 H23A 124.0 . . ?
C23 C24 C25 124.0(8) . . ?
C23 C24 H24A 118.0 . . ?
C25 C24 H24A 118.0 . . ?
C26 C25 C24 125.5(7) . . ?
C26 C25 H25A 117.2 . . ?
C24 C25 H25A 117.2 . . ?
O2 C26 C25 119.0(6) . . ?
O2 C26 C21 131.9(7) . . ?
C25 C26 C21 108.9(6) . . ?
O3 C27 C32 127.0(6) . . ?
O3 C27 C28 121.2(6) . . ?
C32 C27 C28 111.8(7) . . ?
C29 C28 C27 129.5(8) . . ?
C29 C28 H28A 115.2 . . ?
C27 C28 H28A 115.2 . . ?
C30 C29 C28 113.3(7) . . ?
C30 C29 H29A 123.3 . . ?
C28 C29 H29A 123.3 . . ?
C31 C30 C29 122.4(8) . . ?
C31 C30 H30A 118.8 . . ?
C29 C30 H30A 118.8 . . ?
C30 C31 C32 119.4(7) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C31 C32 C27 123.3(6) . . ?
C31 C32 C33 113.8(5) . . ?
C27 C32 C33 122.9(6) . . ?
N3 C33 C32 123.0(6) . . ?
N3 C33 H33A 118.5 . . ?
C32 C33 H33A 118.5 . . ?
C35 C34 C39 120.4(5) . . ?
C35 C34 N3 115.4(5) . . ?
C39 C34 N3 124.2(5) . . ?
C36 C35 C34 118.6(6) . . ?
C36 C35 H35A 120.7 . . ?
C34 C35 H35A 120.7 . . ?
C35 C36 C37 122.1(6) . . ?
C35 C36 H36A 119.0 . . ?
C37 C36 H36A 119.0 . . ?
C36 C37 C38 118.6(6) . . ?
C36 C37 C40 121.2(5) . . ?
C38 C37 C40 120.2(6) . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C34 119.7(6) . . ?
C38 C39 H39A 120.1 . . ?
C34 C39 H39A 120.1 . . ?
C41 C40 C45 120.0(6) . . ?
C41 C40 C37 118.1(5) . . ?
C45 C40 C37 121.9(5) . . ?
C42 C41 C40 117.2(7) . . ?
C42 C41 H41A 121.4 . . ?
C40 C41 H41A 121.4 . . ?
C41 C42 C43 125.5(7) . . ?
C41 C42 H42A 117.3 . . ?
C43 C42 H42A 117.3 . . ?
C44 C43 C42 114.5(5) . . ?
C44 C43 N4 123.7(6) . . ?
C42 C43 N4 121.8(5) . . ?
C45 C44 C43 121.9(7) . . ?
C45 C44 H44A 119.0 . . ?
C43 C44 H44A 119.0 . . ?
C44 C45 C40 120.6(7) . . ?
C44 C45 H45A 119.7 . . ?
C40 C45 H45A 119.7 . . ?
N4 C46 C47 127.6(6) . . ?
N4 C46 H46A 116.2 . . ?
C47 C46 H46A 116.2 . . ?
C48 C47 C52 128.3(5) . . ?
C48 C47 C46 111.8(5) . . ?
C52 C47 C46 119.8(5) . . ?
C49 C48 C47 118.5(6) . . ?
C49 C48 H48A 120.8 . . ?
C47 C48 H48A 120.8 . . ?
C48 C49 C50 115.3(6) . . ?
C48 C49 H49A 122.4 . . ?
C50 C49 H49A 122.4 . . ?
C49 C50 C51 124.4(6) . . ?
C49 C50 H50A 117.8 . . ?
C51 C50 H50A 117.8 . . ?
C52 C51 C50 123.1(7) . . ?
C52 C51 H51A 118.5 . . ?
C50 C51 H51A 118.5 . . ?
O4 C52 C51 121.5(6) . . ?
O4 C52 C47 128.0(6) . . ?
C51 C52 C47 110.5(6) . . ?
O5 C53 C58 122.7(6) . . ?
O5 C53 C54 117.5(5) . . ?
C58 C53 C54 119.8(6) . . ?
C55 C54 C53 125.4(6) . . ?
C55 C54 H54A 117.3 . . ?
C53 C54 H54A 117.3 . . ?
C54 C55 C56 115.1(7) . . ?
C54 C55 H55A 122.4 . . ?
C56 C55 H55A 122.4 . . ?
C57 C56 C55 119.9(7) . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C56 C57 C58 125.0(6) . . ?
C56 C57 H57A 117.5 . . ?
C58 C57 H57A 117.5 . . ?
C53 C58 C57 114.5(6) . . ?
C53 C58 C59 125.9(6) . . ?
C57 C58 C59 119.5(5) . . ?
N5 C59 C58 123.8(5) . . ?
N5 C59 H59A 118.1 . . ?
C58 C59 H59A 118.1 . . ?
C61 C60 C65 121.9(5) . . ?
C61 C60 N5 117.3(4) . . ?
C65 C60 N5 120.1(5) . . ?
C60 C61 C62 120.7(5) . . ?
C60 C61 H61A 119.7 . . ?
C62 C61 H61A 119.7 . . ?
C61 C62 C63 120.1(6) . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C62 C63 C64 116.7(6) . . ?
C62 C63 C66 124.2(6) . . ?
C64 C63 C66 119.1(5) . . ?
C65 C64 C63 124.8(6) . . ?
C65 C64 H64A 117.6 . . ?
C63 C64 H64A 117.6 . . ?
C60 C65 C64 115.8(6) . . ?
C60 C65 H65A 122.1 . . ?
C64 C65 H65A 122.1 . . ?
C71 C66 C67 116.1(6) . . ?
C71 C66 C63 120.4(6) . . ?
C67 C66 C63 123.5(5) . . ?
C68 C67 C66 124.1(6) . . ?
C68 C67 H67A 118.0 . . ?
C66 C67 H67A 118.0 . . ?
C67 C68 C69 117.3(6) . . ?
C67 C68 H68A 121.3 . . ?
C69 C68 H68A 121.3 . . ?
C68 C69 C70 121.5(5) . . ?
C68 C69 N6 117.7(5) . . ?
C70 C69 N6 120.5(5) . . ?
C71 C70 C69 118.9(6) . . ?
C71 C70 H70A 120.5 . . ?
C69 C70 H70A 120.5 . . ?
C70 C71 C66 122.1(7) . . ?
C70 C71 H71A 118.9 . . ?
C66 C71 H71A 118.9 . . ?
N6 C72 C73 130.3(5) . . ?
N6 C72 H72A 114.9 . . ?
C73 C72 H72A 114.9 . . ?
C78 C73 C74 118.2(5) . . ?
C78 C73 C72 121.6(5) . . ?
C74 C73 C72 120.2(5) . . ?
C75 C74 C73 122.0(6) . . ?
C75 C74 H74A 119.0 . . ?
C73 C74 H74A 119.0 . . ?
C74 C75 C76 118.1(6) . . ?
C74 C75 H75A 121.0 . . ?
C76 C75 H75A 121.0 . . ?
C77 C76 C75 122.3(6) . . ?
C77 C76 H76A 118.8 . . ?
C75 C76 H76A 118.8 . . ?
C76 C77 C78 117.8(6) . . ?
C76 C77 H77A 121.1 . . ?
C78 C77 H77A 121.1 . . ?
O6 C78 C73 124.7(5) . . ?
O6 C78 C77 113.7(5) . . ?
C73 C78 C77 121.6(6) . . ?
H1WA O1W H1WB 133.4 . . ?
O7 C79 H79A 124.1 . . ?
O7 C79 H79B 96.8 . . ?
H79A C79 H79B 116.5 . . ?
O7 C79 H79C 94.5 . . ?
H79A C79 H79C 116.6 . . ?
H79B C79 H79C 104.2 . . ?
C79 O7 H7B 100.5 . . ?
C80 O8 H8O 174.2 . . ?
O8 C80 H80A 102.5 . . ?
O8 C80 H80B 114.3 . . ?
H80A C80 H80B 108.3 . . ?
O8 C80 H80C 113.6 . . ?
H80A C80 H80C 108.3 . . ?
H80B C80 H80C 109.2 . . ?
C81 O9 H9O 152.2 . . ?
O9 C81 H81F 96.3 . . ?
O9 C81 H81D 107.2 . . ?
H81F C81 H81D 105.7 . . ?
O9 C81 H81E 127.8 . . ?
H81F C81 H81E 105.6 . . ?
H81D C81 H81E 111.1 . . ?
O9' C81' H81C 92.9 . . ?
O9' C81' H81A 140.3 . . ?
H81C C81' H81A 108.0 . . ?
O9' C81' H81B 120.4 . . ?
H81C C81' H81B 108.0 . . ?
H81A C81' H81B 85.3 . . ?
C81' O9' H9O' 137.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.899(5) . ?
Cu1 O1 1.905(6) . ?
Cu1 N6 1.938(5) . ?
Cu1 N1 1.995(5) . ?
Cu2 O5 1.849(6) . ?
Cu2 O4 1.888(5) . ?
Cu2 N5 1.962(4) . ?
Cu2 N4 1.989(5) . ?
Cu3 O2 1.849(7) . ?
Cu3 O3 1.854(6) . ?
Cu3 N3 1.892(5) . ?
Cu3 N2 1.931(5) . ?
O1 C1 1.323(8) . ?
O2 C26 1.235(8) . ?
O3 C27 1.286(9) . ?
O4 C52 1.268(8) . ?
O5 C53 1.353(9) . ?
O6 C78 1.355(8) . ?
N1 C7 1.304(5) . ?
N1 C8 1.415(6) . ?
N2 C20 1.297(6) . ?
N2 C17 1.415(6) . ?
N3 C33 1.292(6) . ?
N3 C34 1.421(5) . ?
N4 C46 1.304(5) . ?
N4 C43 1.428(5) . ?
N5 C59 1.298(6) . ?
N5 C60 1.414(6) . ?
N6 C72 1.304(5) . ?
N6 C69 1.422(5) . ?
C1 C2 1.398(7) . ?
C1 C6 1.403(7) . ?
C2 C3 1.388(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.400(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.391(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.457(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.366(6) . ?
C8 C13 1.372(6) . ?
C9 C10 1.389(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.381(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.385(7) . ?
C11 C14 1.417(9) . ?
C12 C13 1.382(7) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.372(6) . ?
C14 C15 1.385(6) . ?
C15 C16 1.382(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.382(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.375(6) . ?
C18 C19 1.374(7) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.451(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.398(7) . ?
C21 C26 1.399(7) . ?
C22 C23 1.376(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.393(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.395(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.390(7) . ?
C25 H25A 0.9300 . ?
C27 C32 1.396(7) . ?
C27 C28 1.398(7) . ?
C28 C29 1.390(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.389(7) . ?
C29 H29A 0.9300 . ?
C30 C31 1.381(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.393(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.447(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.403(7) . ?
C34 C39 1.415(7) . ?
C35 C36 1.398(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.402(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.407(7) . ?
C37 C40 1.540(8) . ?
C38 C39 1.404(6) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.384(7) . ?
C40 C45 1.391(7) . ?
C41 C42 1.384(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.407(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.394(7) . ?
C44 C45 1.389(7) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C47 1.454(6) . ?
C46 H46A 0.9300 . ?
C47 C48 1.388(7) . ?
C47 C52 1.396(7) . ?
C48 C49 1.376(7) . ?
C48 H48A 0.9300 . ?
C49 C50 1.379(7) . ?
C49 H49A 0.9300 . ?
C50 C51 1.381(7) . ?
C50 H50A 0.9300 . ?
C51 C52 1.381(7) . ?
C51 H51A 0.9300 . ?
C53 C58 1.401(6) . ?
C53 C54 1.404(7) . ?
C54 C55 1.381(7) . ?
C54 H54A 0.9300 . ?
C55 C56 1.400(6) . ?
C55 H55A 0.9300 . ?
C56 C57 1.395(7) . ?
C56 H56A 0.9300 . ?
C57 C58 1.410(7) . ?
C57 H57A 0.9300 . ?
C58 C59 1.459(6) . ?
C59 H59A 0.9300 . ?
C60 C61 1.377(7) . ?
C60 C65 1.380(6) . ?
C61 C62 1.384(7) . ?
C61 H61A 0.9300 . ?
C62 C63 1.389(6) . ?
C62 H62A 0.9300 . ?
C63 C64 1.399(7) . ?
C63 C66 1.503(9) . ?
C64 C65 1.384(7) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 C71 1.375(7) . ?
C66 C67 1.383(7) . ?
C67 C68 1.360(6) . ?
C67 H67A 0.9300 . ?
C68 C69 1.362(6) . ?
C68 H68A 0.9300 . ?
C69 C70 1.382(7) . ?
C70 C71 1.360(6) . ?
C70 H70A 0.9300 . ?
C71 H71A 0.9300 . ?
C72 C73 1.449(6) . ?
C72 H72A 0.9300 . ?
C73 C78 1.387(6) . ?
C73 C74 1.397(6) . ?
C74 C75 1.372(7) . ?
C74 H74A 0.9300 . ?
C75 C76 1.395(6) . ?
C75 H75A 0.9300 . ?
C76 C77 1.379(6) . ?
C76 H76A 0.9300 . ?
C77 C78 1.398(7) . ?
C77 H77A 0.9300 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
C79 O7 1.497(8) . ?
C79 H79A 0.9598 . ?
C79 H79B 0.8501 . ?
C79 H79C 0.8501 . ?
O7 H7B 0.8501 . ?
O8 C80 1.508(8) . ?
O8 H8O 0.8499 . ?
C80 H80A 0.9601 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
O9 C81 1.459(8) . ?
O9 H9O 0.6067 . ?
C81 H81F 0.9601 . ?
C81 H81D 0.9600 . ?
C81 H81E 0.9599 . ?
C81' O9' 1.492(9) . ?
C81' H81C 0.9298 . ?
C81' H81A 0.9299 . ?
C81' H81B 0.9301 . ?
O9' H9O' 0.8500 . ?
O2W' H81C 0.6441 . ?
