#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/35/4333580.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_4333580
loop_
_publ_author_name
'Ganna A. Senchyk'
'Andrey B. Lysenko'
'Harald Krautscheid'
'Eduard B. Rusanov'
'Alexander N. Chernega'
'Karl W. Krämer'
'Shi-Xia Liu'
'Silvio Decurtins'
'Konstantin V. Domasevitch'
_publ_contact_author
;
        Konstantin V. Domasevitch
        Inorganic Chemistry Department
        Kiev Shevchenko University
        Volodimirska Str. 64
        01033 Kiev
        Ukraine
;
_publ_contact_author_email       dk@univ.kiev.ua
_publ_contact_author_fax         +380(44)296-2467
_publ_section_title
;
 Functionalized Adamantane Tectons Used in the Design of Mixed-Ligand
 Copper(II) 1,2,4-Triazolyl/Carboxylate Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              863
_journal_page_last               872
_journal_paper_doi               10.1021/ic3020157
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C56 H74 Cu4 N12 O23'
_chemical_formula_weight         1537.43
_chemical_name_systematic
;
Bis(μ₃-hydroxido)-bis(1-Carboxy-3,5,7-
adamantanetricarboxylato)-1,3-bi(1,2,4-triazol-4-yl)adamantane 
diaquatetracopper(II) Trihydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                93.417(2)
_cell_angle_beta                 97.951(2)
_cell_angle_gamma                109.364(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3853(4)
_cell_length_b                   12.0558(4)
_cell_length_c                   23.4951(9)
_cell_measurement_reflns_used    28483
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      1.76
_cell_volume                     2993.98(19)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28483
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.7541
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         12182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0492
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                8073
_reflns_number_total             12182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020157_si_002_1.cif
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        2993.97(18)
_cod_database_code               4333580
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
Cu1 Cu 0.69818(4) 0.53854(4) 0.81149(2) 0.01625(12) Uani 1 1 d .
Cu2 Cu 0.98617(4) 0.71439(4) 0.79644(2) 0.01674(12) Uani 1 1 d .
Cu3 Cu 0.80408(4) 0.48850(4) 0.70630(2) 0.01650(12) Uani 1 1 d .
Cu4 Cu 0.51908(4) 0.29339(4) 0.70951(2) 0.01698(12) Uani 1 1 d .
O1 O 0.8115(2) 0.6247(2) 0.76102(10) 0.0153(6) Uani 1 1 d .
H1W H 0.7744 0.6766 0.7404 0.023 Uiso 1 1 calc R
O2 O 0.6828(2) 0.4005(2) 0.75392(10) 0.0138(6) Uani 1 1 d .
H2W H 0.7220 0.3503 0.7749 0.021 Uiso 1 1 calc R
O3 O 0.6820(2) 0.6872(2) 0.84476(11) 0.0205(6) Uani 1 1 d .
O4 O 0.5190(3) 0.6291(2) 0.77344(12) 0.0277(7) Uani 1 1 d .
O5 O 0.5283(2) 1.1751(2) 0.75847(11) 0.0226(6) Uani 1 1 d .
O6 O 0.5613(3) 1.0422(3) 0.69763(12) 0.0320(7) Uani 1 1 d .
O7 O 0.1688(2) 0.7732(2) 0.81670(11) 0.0210(6) Uani 1 1 d .
O8 O 0.2007(3) 0.8781(3) 0.90176(12) 0.0423(9) Uani 1 1 d .
O9 O 0.6996(3) 1.0046(3) 0.99757(12) 0.0348(8) Uani 1 1 d .
H3W H 0.7318 1.0485 1.0278 0.052 Uiso 1 1 calc R
O10 O 0.7380(4) 1.1721(3) 0.95989(16) 0.0883(16) Uani 1 1 d .
O11 O 0.8413(2) 0.3479(2) 0.68218(11) 0.0213(6) Uani 1 1 d .
O12 O 0.8410(3) 0.2759(3) 0.76775(12) 0.0327(8) Uani 1 1 d .
O13 O 1.3105(2) 0.3065(2) 0.74621(12) 0.0307(7) Uani 1 1 d .
O14 O 1.3417(2) 0.2010(2) 0.67434(11) 0.0240(7) Uani 1 1 d .
O15 O 0.9983(2) -0.1579(2) 0.74971(14) 0.0333(8) Uani 1 1 d .
O16 O 0.7943(2) -0.1873(2) 0.71991(13) 0.0294(7) Uani 1 1 d .
O17 O 0.7897(3) -0.0362(3) 0.52705(13) 0.0508(10) Uani 1 1 d .
H4W H 0.7639 -0.0441 0.4922 0.076 Uiso 1 1 calc R
O18 O 0.9482(3) 0.1112(3) 0.50442(13) 0.0414(8) Uani 1 1 d .
N1 N 0.8783(3) 0.5129(3) 0.86079(14) 0.0221(8) Uani 1 1 d .
N2 N 0.9826(3) 0.5738(3) 0.83717(15) 0.0242(8) Uani 1 1 d .
N3 N 1.0264(3) 0.4368(3) 0.88363(14) 0.0210(8) Uani 1 1 d .
N4 N 1.5856(3) 0.4420(3) 0.86134(14) 0.0209(8) Uani 1 1 d .
N5 N 1.6234(3) 0.3772(3) 0.90133(16) 0.0334(10) Uani 1 1 d .
N6 N 1.4254(3) 0.3604(3) 0.90367(14) 0.0200(8) Uani 1 1 d .
N7 N 0.6306(3) 0.5004(3) 0.65001(15) 0.0257(8) Uani 1 1 d .
N8 N 0.5192(3) 0.4249(3) 0.66283(14) 0.0207(8) Uani 1 1 d .
N9 N 0.4762(3) 0.5639(3) 0.61879(14) 0.0216(8) Uani 1 1 d .
N10 N -0.0711(3) 0.5826(3) 0.65959(15) 0.0262(8) Uani 1 1 d .
N11 N -0.1081(3) 0.6478(3) 0.61924(17) 0.0351(10) Uani 1 1 d .
N12 N 0.0850(3) 0.6527(3) 0.61229(15) 0.0258(8) Uani 1 1 d .
C1 C 0.9067(3) 0.4321(4) 0.88785(17) 0.0226(9) Uani 1 1 d .
H1 H 0.8525 0.3782 0.9075 0.027 Uiso 1 1 calc R
C2 C 1.0685(4) 0.5260(4) 0.85119(18) 0.0266(10) Uani 1 1 d .
H2 H 1.1479 0.5502 0.8403 0.032 Uiso 1 1 calc R
C3 C 1.4684(4) 0.4299(4) 0.86314(17) 0.0218(9) Uani 1 1 d .
H3 H 1.4210 0.4645 0.8396 0.026 Uiso 1 1 calc R
C4 C 1.5256(4) 0.3293(4) 0.9252(2) 0.0358(12) Uani 1 1 d .
H4 H 1.5241 0.2792 0.9539 0.043 Uiso 1 1 calc R
C5 C 1.0937(3) 0.3611(4) 0.91043(17) 0.0213(9) Uani 1 1 d .
C6 C 1.2256(3) 0.3977(3) 0.89342(16) 0.0186(9) Uani 1 1 d .
H6A H 1.2180 0.3871 0.8517 0.022 Uiso 1 1 calc R
H6B H 1.2714 0.4806 0.9068 0.022 Uiso 1 1 calc R
C7 C 1.2972(3) 0.3224(4) 0.92041(17) 0.0193(9) Uani 1 1 d .
C8 C 1.3100(4) 0.3393(4) 0.98576(18) 0.0305(11) Uani 1 1 d .
H8A H 1.3571 0.4215 1.0001 0.037 Uiso 1 1 calc R
H8B H 1.3558 0.2912 1.0029 0.037 Uiso 1 1 calc R
C9 C 1.1774(4) 0.3031(5) 1.00292(19) 0.0366(12) Uani 1 1 d .
H9 H 1.1852 0.3142 1.0451 0.044 Uiso 1 1 calc R
C10 C 1.1060(4) 0.3798(4) 0.97565(17) 0.0307(11) Uani 1 1 d .
H10A H 1.0228 0.3582 0.9865 0.037 Uiso 1 1 calc R
H10B H 1.1515 0.4625 0.9895 0.037 Uiso 1 1 calc R
C11 C 1.0223(4) 0.2319(4) 0.8877(2) 0.0306(11) Uani 1 1 d .
H11A H 1.0152 0.2212 0.8459 0.037 Uiso 1 1 calc R
H11B H 0.9379 0.2080 0.8972 0.037 Uiso 1 1 calc R
C12 C 1.0937(4) 0.1561(4) 0.9152(2) 0.0359(12) Uani 1 1 d .
H12 H 1.0474 0.0726 0.9011 0.043 Uiso 1 1 calc R
C13 C 1.2268(4) 0.1928(4) 0.8978(2) 0.0304(11) Uani 1 1 d .
H13A H 1.2727 0.1441 0.9142 0.037 Uiso 1 1 calc R
H13B H 1.2193 0.1819 0.8560 0.037 Uiso 1 1 calc R
C14 C 1.1053(4) 0.1730(4) 0.9805(2) 0.0433(14) Uani 1 1 d .
H14A H 1.1498 0.1241 0.9979 0.052 Uiso 1 1 calc R
H14B H 1.0219 0.1491 0.9912 0.052 Uiso 1 1 calc R
C15 C 0.6016(4) 0.5819(4) 0.62379(19) 0.0312(11) Uani 1 1 d .
H15 H 0.6593 0.6447 0.6102 0.037 Uiso 1 1 calc R
C16 C 0.4304(4) 0.4649(4) 0.64388(19) 0.0266(10) Uani 1 1 d .
H16 H 0.3460 0.4296 0.6472 0.032 Uiso 1 1 calc R
C17 C 0.0448(4) 0.5886(4) 0.65502(19) 0.0287(11) Uani 1 1 d .
H17 H 0.0921 0.5534 0.6782 0.034 Uiso 1 1 calc R
C18 C -0.0130(4) 0.6888(4) 0.5922(2) 0.0364(12) Uani 1 1 d .
H18 H -0.0120 0.7370 0.5627 0.044 Uiso 1 1 calc R
C19 C 0.4057(4) 0.6368(4) 0.59203(17) 0.0209(9) Uani 1 1 d .
C20 C 0.2811(3) 0.6084(4) 0.61586(17) 0.0222(9) Uani 1 1 d .
H20A H 0.2317 0.5250 0.6062 0.027 Uiso 1 1 calc R
H20B H 0.2986 0.6257 0.6576 0.027 Uiso 1 1 calc R
C21 C 0.2072(3) 0.6827(4) 0.58962(17) 0.0210(9) Uani 1 1 d .
C22 C 0.2837(4) 0.8139(4) 0.60627(19) 0.0289(10) Uani 1 1 d .
H22A H 0.3009 0.8319 0.6480 0.035 Uiso 1 1 calc R
H22B H 0.2362 0.8616 0.5902 0.035 Uiso 1 1 calc R
C23 C 0.4077(4) 0.8423(4) 0.58270(19) 0.0288(10) Uani 1 1 d .
H23 H 0.4570 0.9266 0.5929 0.035 Uiso 1 1 calc R
C24 C 0.4838(4) 0.7694(4) 0.60820(19) 0.0267(10) Uani 1 1 d .
H24A H 0.5037 0.7876 0.6499 0.032 Uiso 1 1 calc R
H24B H 0.5625 0.7883 0.5931 0.032 Uiso 1 1 calc R
C25 C 0.1780(4) 0.6525(4) 0.52402(17) 0.0287(10) Uani 1 1 d .
H25A H 0.1283 0.6975 0.5070 0.034 Uiso 1 1 calc R
H25B H 0.1293 0.5690 0.5142 0.034 Uiso 1 1 calc R
C26 C 0.3028(4) 0.6825(4) 0.49981(18) 0.0302(11) Uani 1 1 d .
H26 H 0.2852 0.6651 0.4576 0.036 Uiso 1 1 calc R
C27 C 0.3785(4) 0.6075(4) 0.52664(17) 0.0272(10) Uani 1 1 d .
H27A H 0.3302 0.5240 0.5165 0.033 Uiso 1 1 calc R
H27B H 0.4572 0.6247 0.5117 0.033 Uiso 1 1 calc R
C28 C 0.3801(4) 0.8142(4) 0.5172(2) 0.0350(12) Uani 1 1 d .
H28A H 0.4590 0.8337 0.5023 0.042 Uiso 1 1 calc R
H28B H 0.3335 0.8619 0.5004 0.042 Uiso 1 1 calc R
C29 C 0.5867(4) 0.7020(3) 0.81450(17) 0.0188(9) Uani 1 1 d .
C30 C 0.5435(3) 1.0773(3) 0.74500(18) 0.0197(9) Uani 1 1 d .
C31 C 0.2395(3) 0.8422(3) 0.85962(17) 0.0172(9) Uani 1 1 d .
C32 C 0.6878(4) 1.0678(4) 0.95538(18) 0.0232(9) Uani 1 1 d .
C33 C 0.5552(3) 0.8121(3) 0.83063(16) 0.0135(8) Uani 1 1 d .
C34 C 0.5687(3) 0.8893(3) 0.78005(16) 0.0166(8) Uani 1 1 d .
H34A H 0.6548 0.9133 0.7726 0.020 Uiso 1 1 calc R
H34B H 0.5132 0.8438 0.7453 0.020 Uiso 1 1 calc R
C35 C 0.5349(3) 0.9986(3) 0.79500(15) 0.0135(8) Uani 1 1 d .
C36 C 0.3971(3) 0.9598(3) 0.80527(16) 0.0157(8) Uani 1 1 d .
H36A H 0.3750 1.0291 0.8143 0.019 Uiso 1 1 calc R
H36B H 0.3413 0.9153 0.7704 0.019 Uiso 1 1 calc R
C37 C 0.3798(3) 0.8830(3) 0.85522(15) 0.0126(8) Uani 1 1 d .
C38 C 0.4176(3) 0.7745(3) 0.84068(16) 0.0165(8) Uani 1 1 d .
H38A H 0.4073 0.7257 0.8722 0.020 Uiso 1 1 calc R
H38B H 0.3623 0.7276 0.8062 0.020 Uiso 1 1 calc R
C39 C 0.6429(3) 0.8858(3) 0.88538(17) 0.0176(9) Uani 1 1 d .
H39A H 0.7299 0.9107 0.8791 0.021 Uiso 1 1 calc R
H39B H 0.6356 0.8380 0.9174 0.021 Uiso 1 1 calc R
C40 C 0.6068(3) 0.9954(3) 0.90026(16) 0.0151(8) Uani 1 1 d .
C41 C 0.6214(3) 1.0713(3) 0.84953(16) 0.0160(8) Uani 1 1 d .
H41A H 0.5996 1.1409 0.8586 0.019 Uiso 1 1 calc R
H41B H 0.7084 1.0973 0.8433 0.019 Uiso 1 1 calc R
C42 C 0.4677(3) 0.9550(3) 0.91003(16) 0.0169(8) Uani 1 1 d .
H42A H 0.4580 0.9071 0.9420 0.020 Uiso 1 1 calc R
H42B H 0.4452 1.0238 0.9199 0.020 Uiso 1 1 calc R
C43 C 0.8589(3) 0.2749(3) 0.71734(17) 0.0168(9) Uani 1 1 d .
C44 C 1.2680(3) 0.2310(3) 0.70363(17) 0.0179(9) Uani 1 1 d .
C45 C 0.9081(4) -0.1284(3) 0.72519(17) 0.0193(9) Uani 1 1 d .
C46 C 0.8988(4) 0.0528(4) 0.53983(18) 0.0236(9) Uani 1 1 d .
C47 C 0.9137(3) 0.1853(3) 0.69273(16) 0.0160(8) Uani 1 1 d .
C48 C 1.0574(3) 0.2479(3) 0.70692(17) 0.0164(8) Uani 1 1 d .
H48A H 1.0805 0.3213 0.6894 0.020 Uiso 1 1 calc R
H48B H 1.0831 0.2670 0.7485 0.020 Uiso 1 1 calc R
C49 C 1.1263(3) 0.1697(3) 0.68459(16) 0.0162(8) Uani 1 1 d .
C50 C 1.0902(3) 0.0535(3) 0.71316(17) 0.0187(9) Uani 1 1 d .
H50A H 1.1332 0.0029 0.6990 0.022 Uiso 1 1 calc R
H50B H 1.1165 0.0710 0.7547 0.022 Uiso 1 1 calc R
C51 C 0.9477(3) -0.0100(3) 0.69907(17) 0.0166(8) Uani 1 1 d .
C52 C 0.8780(3) 0.0690(3) 0.72074(17) 0.0159(8) Uani 1 1 d .
H52A H 0.9002 0.0863 0.7625 0.019 Uiso 1 1 calc R
H52B H 0.7876 0.0279 0.7111 0.019 Uiso 1 1 calc R
C53 C 0.8741(3) 0.1565(3) 0.62711(16) 0.0188(9) Uani 1 1 d .
H53A H 0.8954 0.2290 0.6089 0.023 Uiso 1 1 calc R
H53B H 0.7835 0.1163 0.6177 0.023 Uiso 1 1 calc R
C54 C 0.9432(3) 0.0760(3) 0.60424(16) 0.0168(8) Uani 1 1 d .
C55 C 0.9085(3) -0.0389(3) 0.63331(16) 0.0194(9) Uani 1 1 d .
H55A H 0.8182 -0.0808 0.6238 0.023 Uiso 1 1 calc R
H55B H 0.9511 -0.0897 0.6190 0.023 Uiso 1 1 calc R
C56 C 1.0869(3) 0.1401(3) 0.61911(16) 0.0194(9) Uani 1 1 d .
H56A H 1.1302 0.0900 0.6048 0.023 Uiso 1 1 calc R
H56B H 1.1103 0.2123 0.6006 0.023 Uiso 1 1 calc R
O1W O 0.9418(3) 0.8195(4) 0.86929(16) 0.0755(13) Uani 1 1 d .
H5W H 1.0010 0.8231 0.8965 0.113 Uiso 1 1 d R
H6W H 0.8731 0.7718 0.8766 0.113 Uiso 1 1 d R
O2W O 0.5881(2) 0.2060(3) 0.62824(12) 0.0313(7) Uani 1 1 d .
H7W H 0.5819 0.1394 0.6401 0.047 Uiso 1 1 d R
H8W H 0.6659 0.2477 0.6322 0.047 Uiso 1 1 d R
O3W O 0.2585(2) 0.5170(2) 0.75327(12) 0.0371(8) Uani 1 1 d .
H9W H 0.3346 0.5602 0.7533 0.056 Uiso 1 1 d R
H10W H 0.2525 0.4449 0.7477 0.056 Uiso 1 1 d R
O4W O 0.6503(3) -0.1151(4) 0.42988(15) 0.0852(16) Uani 1 1 d .
H11W H 0.6688 -0.1574 0.4048 0.128 Uiso 1 1 d R
H12W H 0.5708 -0.1412 0.4287 0.128 Uiso 1 1 d R
O5W O 0.7337(8) -0.3035(8) 0.4884(4) 0.083(3) Uiso 0.50 1 d P
H13W H 0.7330 -0.2333 0.4882 0.124 Uiso 0.50 1 d PR
H14W H 0.7732 -0.3094 0.5209 0.124 Uiso 0.50 1 d PR
O6W O 0.7515(10) 1.3369(10) 1.0398(5) 0.127(4) Uiso 0.50 1 d P
H15W H 0.7424 1.3002 1.0050 0.191 Uiso 0.50 1 d PR
H16W H 0.7679 1.2841 1.0626 0.191 Uiso 0.50 1 d PR
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
O1 Cu1 O3 91.44(10) . .
O1 Cu1 N4 176.39(12) . 1_455
O3 Cu1 N4 92.11(12) . 1_455
O1 Cu1 O2 81.30(10) . .
O3 Cu1 O2 160.70(10) . .
N4 Cu1 O2 95.50(11) 1_455 .
O1 Cu1 N1 84.80(10) . .
O3 Cu1 N1 109.73(11) . .
N4 Cu1 N1 93.41(12) 1_455 .
O2 Cu1 N1 87.52(11) . .
O1 Cu1 Cu3 40.91(7) . .
O3 Cu1 Cu3 130.58(8) . .
N4 Cu1 Cu3 135.81(9) 1_455 .
O2 Cu1 Cu3 40.46(6) . .
N1 Cu1 Cu3 83.18(8) . .
O15 Cu2 O7 88.90(11) 1_565 1_655
O15 Cu2 O1 93.69(11) 1_565 .
O7 Cu2 O1 164.14(11) 1_655 .
O15 Cu2 N2 172.77(14) 1_565 .
O7 Cu2 N2 88.78(12) 1_655 .
O1 Cu2 N2 86.73(12) . .
O15 Cu2 O1W 89.78(15) 1_565 .
O7 Cu2 O1W 98.57(12) 1_655 .
O1 Cu2 O1W 97.09(11) . .
N2 Cu2 O1W 97.34(15) . .
O11 Cu3 O2 92.13(10) . .
O11 Cu3 O1 155.56(11) . .
O2 Cu3 O1 81.76(10) . .
O11 Cu3 N10 89.36(12) . 1_655
O2 Cu3 N10 178.23(13) . 1_655
O1 Cu3 N10 96.49(12) . 1_655
O11 Cu3 N7 112.09(12) . .
O2 Cu3 N7 84.54(10) . .
O1 Cu3 N7 90.97(12) . .
N10 Cu3 N7 95.78(13) 1_655 .
O11 Cu3 Cu1 128.66(8) . .
O2 Cu3 Cu1 41.85(7) . .
O1 Cu3 Cu1 39.97(7) . .
N10 Cu3 Cu1 136.38(10) 1_655 .
N7 Cu3 Cu1 88.89(9) . .
O5 Cu4 N8 175.82(13) 1_545 .
O5 Cu4 O2 88.79(11) 1_545 .
N8 Cu4 O2 87.18(11) . .
O5 Cu4 O14 92.28(11) 1_545 1_455
N8 Cu4 O14 91.49(12) . 1_455
O2 Cu4 O14 169.74(10) . 1_455
Cu2 O1 Cu1 117.34(12) . .
Cu2 O1 Cu3 110.61(11) . .
Cu1 O1 Cu3 99.12(10) . .
Cu2 O1 H1W 109.7 . .
Cu1 O1 H1W 109.7 . .
Cu3 O1 H1W 109.7 . .
Cu3 O2 Cu4 114.79(12) . .
Cu3 O2 Cu1 97.69(10) . .
Cu4 O2 Cu1 123.21(11) . .
Cu3 O2 H2W 106.6 . .
Cu4 O2 H2W 106.6 . .
Cu1 O2 H2W 106.6 . .
C29 O3 Cu1 108.0(2) . .
C30 O5 Cu4 127.8(3) . 1_565
C31 O7 Cu2 130.0(2) . 1_455
C32 O9 H3W 109.5 . .
C43 O11 Cu3 123.0(2) . .
C44 O14 Cu4 108.7(2) . 1_655
C45 O15 Cu2 127.2(3) . 1_545
C46 O17 H4W 109.5 . .
C1 N1 N2 106.8(3) . .
C1 N1 Cu1 137.8(3) . .
N2 N1 Cu1 109.8(2) . .
C2 N2 N1 107.2(3) . .
C2 N2 Cu2 131.9(3) . .
N1 N2 Cu2 120.8(2) . .
C2 N3 C1 104.3(3) . .
C2 N3 C5 129.0(3) . .
C1 N3 C5 126.7(3) . .
C3 N4 N5 108.4(3) . .
C3 N4 Cu1 127.9(3) . 1_655
N5 N4 Cu1 123.7(2) . 1_655
C4 N5 N4 105.2(3) . .
C3 N6 C4 103.5(3) . .
C3 N6 C7 128.8(3) . .
C4 N6 C7 127.7(3) . .
C15 N7 N8 106.0(3) . .
C15 N7 Cu3 136.0(3) . .
N8 N7 Cu3 112.9(2) . .
C16 N8 N7 107.6(3) . .
C16 N8 Cu4 131.6(3) . .
N7 N8 Cu4 120.6(2) . .
C16 N9 C15 103.9(3) . .
C16 N9 C19 127.9(3) . .
C15 N9 C19 128.2(3) . .
C17 N10 N11 107.9(3) . .
C17 N10 Cu3 132.3(3) . 1_455
N11 N10 Cu3 119.5(2) . 1_455
C18 N11 N10 105.6(3) . .
C17 N12 C18 103.9(3) . .
C17 N12 C21 130.8(3) . .
C18 N12 C21 125.2(3) . .
N1 C1 N3 111.0(3) . .
N1 C1 H1 124.5 . .
N3 C1 H1 124.5 . .
N2 C2 N3 110.7(3) . .
N2 C2 H2 124.6 . .
N3 C2 H2 124.6 . .
N4 C3 N6 110.5(3) . .
N4 C3 H3 124.7 . .
N6 C3 H3 124.7 . .
N5 C4 N6 112.4(4) . .
N5 C4 H4 123.8 . .
N6 C4 H4 123.8 . .
N3 C5 C10 109.5(3) . .
N3 C5 C11 109.8(3) . .
C10 C5 C11 110.8(3) . .
N3 C5 C6 108.2(3) . .
C10 C5 C6 109.6(3) . .
C11 C5 C6 108.9(3) . .
C7 C6 C5 109.5(3) . .
C7 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
C7 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
N6 C7 C8 109.5(3) . .
N6 C7 C6 108.4(3) . .
C8 C7 C6 109.9(3) . .
N6 C7 C13 109.4(3) . .
C8 C7 C13 110.1(3) . .
C6 C7 C13 109.4(3) . .
C7 C8 C9 109.5(3) . .
C7 C8 H8A 109.8 . .
C9 C8 H8A 109.8 . .
C7 C8 H8B 109.8 . .
C9 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
C14 C9 C10 109.4(4) . .
C14 C9 C8 108.9(4) . .
C10 C9 C8 109.3(3) . .
C14 C9 H9 109.7 . .
C10 C9 H9 109.7 . .
C8 C9 H9 109.7 . .
C5 C10 C9 109.1(3) . .
C5 C10 H10A 109.9 . .
C9 C10 H10A 109.9 . .
C5 C10 H10B 109.9 . .
C9 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
C5 C11 C12 108.9(3) . .
C5 C11 H11A 109.9 . .
C12 C11 H11A 109.9 . .
C5 C11 H11B 109.9 . .
C12 C11 H11B 109.9 . .
H11A C11 H11B 108.3 . .
C14 C12 C11 109.9(4) . .
C14 C12 C13 110.1(4) . .
C11 C12 C13 109.1(3) . .
C14 C12 H12 109.2 . .
C11 C12 H12 109.2 . .
C13 C12 H12 109.2 . .
C7 C13 C12 108.3(3) . .
C7 C13 H13A 110.0 . .
C12 C13 H13A 110.0 . .
C7 C13 H13B 110.0 . .
C12 C13 H13B 110.0 . .
H13A C13 H13B 108.4 . .
C12 C14 C9 109.6(3) . .
C12 C14 H14A 109.7 . .
C9 C14 H14A 109.7 . .
C12 C14 H14B 109.7 . .
C9 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
N7 C15 N9 111.4(4) . .
N7 C15 H15 124.3 . .
N9 C15 H15 124.3 . .
N8 C16 N9 111.1(3) . .
N8 C16 H16 124.4 . .
N9 C16 H16 124.4 . .
N10 C17 N12 110.5(4) . .
N10 C17 H17 124.7 . .
N12 C17 H17 124.7 . .
N11 C18 N12 112.0(4) . .
N11 C18 H18 124.0 . .
N12 C18 H18 124.0 . .
N9 C19 C27 110.0(3) . .
N9 C19 C20 108.0(3) . .
C27 C19 C20 109.9(3) . .
N9 C19 C24 109.8(3) . .
C27 C19 C24 109.8(3) . .
C20 C19 C24 109.3(3) . .
C21 C20 C19 109.2(3) . .
C21 C20 H20A 109.8 . .
C19 C20 H20A 109.8 . .
C21 C20 H20B 109.8 . .
C19 C20 H20B 109.8 . .
H20A C20 H20B 108.3 . .
N12 C21 C20 108.7(3) . .
N12 C21 C25 108.6(3) . .
C20 C21 C25 109.2(3) . .
N12 C21 C22 109.7(3) . .
C20 C21 C22 109.7(3) . .
C25 C21 C22 110.9(3) . .
C21 C22 C23 108.7(3) . .
C21 C22 H22A 109.9 . .
C23 C22 H22A 109.9 . .
C21 C22 H22B 109.9 . .
C23 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
C24 C23 C28 108.9(4) . .
C24 C23 C22 110.5(3) . .
C28 C23 C22 109.7(4) . .
C24 C23 H23 109.3 . .
C28 C23 H23 109.3 . .
C22 C23 H23 109.3 . .
C23 C24 C19 109.0(3) . .
C23 C24 H24A 109.9 . .
C19 C24 H24A 109.9 . .
C23 C24 H24B 109.9 . .
C19 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
C21 C25 C26 109.4(3) . .
C21 C25 H25A 109.8 . .
C26 C25 H25A 109.8 . .
C21 C25 H25B 109.8 . .
C26 C25 H25B 109.8 . .
H25A C25 H25B 108.2 . .
C28 C26 C25 109.0(4) . .
C28 C26 C27 109.0(4) . .
C25 C26 C27 108.6(3) . .
C28 C26 H26 110.1 . .
C25 C26 H26 110.1 . .
C27 C26 H26 110.1 . .
C19 C27 C26 109.1(3) . .
C19 C27 H27A 109.9 . .
C26 C27 H27A 109.9 . .
C19 C27 H27B 109.9 . .
C26 C27 H27B 109.9 . .
H27A C27 H27B 108.3 . .
C23 C28 C26 110.6(3) . .
C23 C28 H28A 109.5 . .
C26 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
O4 C29 O3 122.2(4) . .
O4 C29 C33 119.5(3) . .
O3 C29 C33 118.3(3) . .
O6 C30 O5 126.6(4) . .
O6 C30 C35 120.1(3) . .
O5 C30 C35 113.2(3) . .
O8 C31 O7 124.2(4) . .
O8 C31 C37 121.7(4) . .
O7 C31 C37 114.0(3) . .
O10 C32 O9 122.7(4) . .
O10 C32 C40 123.6(4) . .
O9 C32 C40 113.7(3) . .
C29 C33 C38 109.2(3) . .
C29 C33 C39 111.6(3) . .
C38 C33 C39 109.4(3) . .
C29 C33 C34 109.3(3) . .
C38 C33 C34 108.3(3) . .
C39 C33 C34 109.0(3) . .
C35 C34 C33 109.9(3) . .
C35 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
C35 C34 H34B 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
C41 C35 C34 110.4(3) . .
C41 C35 C36 109.1(3) . .
C34 C35 C36 109.3(3) . .
C41 C35 C30 109.4(3) . .
C34 C35 C30 112.0(3) . .
C36 C35 C30 106.5(3) . .
C37 C36 C35 110.4(3) . .
C37 C36 H36A 109.6 . .
C35 C36 H36A 109.6 . .
C37 C36 H36B 109.6 . .
C35 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C31 C37 C36 106.7(3) . .
C31 C37 C42 114.4(3) . .
C36 C37 C42 108.8(3) . .
C31 C37 C38 109.5(3) . .
C36 C37 C38 108.9(3) . .
C42 C37 C38 108.4(3) . .
C33 C38 C37 111.2(3) . .
C33 C38 H38A 109.4 . .
C37 C38 H38A 109.4 . .
C33 C38 H38B 109.4 . .
C37 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C33 C39 C40 109.7(3) . .
C33 C39 H39A 109.7 . .
C40 C39 H39A 109.7 . .
C33 C39 H39B 109.7 . .
C40 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
C32 C40 C41 110.2(3) . .
C32 C40 C39 111.4(3) . .
C41 C40 C39 109.1(3) . .
C32 C40 C42 107.4(3) . .
C41 C40 C42 109.3(3) . .
C39 C40 C42 109.5(3) . .
C35 C41 C40 109.5(3) . .
C35 C41 H41A 109.8 . .
C40 C41 H41A 109.8 . .
C35 C41 H41B 109.8 . .
C40 C41 H41B 109.8 . .
H41A C41 H41B 108.2 . .
C37 C42 C40 110.2(3) . .
C37 C42 H42A 109.6 . .
C40 C42 H42A 109.6 . .
C37 C42 H42B 109.6 . .
C40 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
O12 C43 O11 125.5(3) . .
O12 C43 C47 119.9(3) . .
O11 C43 C47 114.5(3) . .
O13 C44 O14 121.1(4) . .
O13 C44 C49 121.1(3) . .
O14 C44 C49 117.8(3) . .
O16 C45 O15 125.6(4) . .
O16 C45 C51 118.9(3) . .
O15 C45 C51 115.5(3) . .
O18 C46 O17 123.3(4) . .
O18 C46 C54 125.8(4) . .
O17 C46 C54 110.7(4) . .
C53 C47 C48 109.1(3) . .
C53 C47 C43 112.0(3) . .
C48 C47 C43 104.6(3) . .
C53 C47 C52 108.8(3) . .
C48 C47 C52 109.1(3) . .
C43 C47 C52 113.1(3) . .
C49 C48 C47 111.0(3) . .
C49 C48 H48A 109.4 . .
C47 C48 H48A 109.4 . .
C49 C48 H48B 109.4 . .
C47 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C44 C49 C48 109.2(3) . .
C44 C49 C56 113.5(3) . .
C48 C49 C56 109.6(3) . .
C44 C49 C50 106.4(3) . .
C48 C49 C50 109.1(3) . .
C56 C49 C50 108.9(3) . .
C51 C50 C49 109.7(3) . .
C51 C50 H50A 109.7 . .
C49 C50 H50A 109.7 . .
C51 C50 H50B 109.7 . .
C49 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
C50 C51 C55 108.9(3) . .
C50 C51 C52 110.5(3) . .
C55 C51 C52 108.7(3) . .
C50 C51 C45 111.4(3) . .
C55 C51 C45 107.0(3) . .
C52 C51 C45 110.2(3) . .
C51 C52 C47 110.1(3) . .
C51 C52 H52A 109.6 . .
C47 C52 H52A 109.6 . .
C51 C52 H52B 109.6 . .
C47 C52 H52B 109.6 . .
H52A C52 H52B 108.1 . .
C47 C53 C54 109.4(3) . .
C47 C53 H53A 109.8 . .
C54 C53 H53A 109.8 . .
C47 C53 H53B 109.8 . .
C54 C53 H53B 109.8 . .
H53A C53 H53B 108.2 . .
C46 C54 C55 111.9(3) . .
C46 C54 C56 111.5(3) . .
C55 C54 C56 108.8(3) . .
C46 C54 C53 105.6(3) . .
C55 C54 C53 109.3(3) . .
C56 C54 C53 109.7(3) . .
C51 C55 C54 109.9(3) . .
C51 C55 H55A 109.7 . .
C54 C55 H55A 109.7 . .
C51 C55 H55B 109.7 . .
C54 C55 H55B 109.7 . .
H55A C55 H55B 108.2 . .
C49 C56 C54 109.7(3) . .
C49 C56 H56A 109.7 . .
C54 C56 H56A 109.7 . .
C49 C56 H56B 109.7 . .
C54 C56 H56B 109.7 . .
H56A C56 H56B 108.2 . .
Cu2 O1W H5W 100.9 . .
Cu2 O1W H6W 103.0 . .
H5W O1W H6W 108.4 . .
H7W O2W H8W 108.6 . .
H9W O3W H10W 108.6 . .
H11W O4W H12W 108.5 . .
H13W O5W H14W 108.6 . .
H15W O6W H16W 101.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.958(2) .
Cu1 O3 1.988(3) .
Cu1 N4 1.989(3) 1_455
Cu1 O2 2.026(2) .
Cu1 N1 2.334(3) .
Cu1 Cu3 3.0089(7) .
Cu2 O15 1.923(3) 1_565
Cu2 O7 1.939(2) 1_655
Cu2 O1 1.955(2) .
Cu2 N2 1.988(3) .
Cu2 O1W 2.279(3) .
Cu3 O11 1.950(3) .
Cu3 O2 1.970(2) .
Cu3 O1 1.996(2) .
Cu3 N10 2.006(3) 1_655
Cu3 N7 2.271(3) .
Cu4 O5 1.905(2) 1_545
Cu4 N8 1.981(3) .
Cu4 O2 1.984(2) .
Cu4 O14 1.985(3) 1_455
O1 H1W 0.9800 .
O2 H2W 0.9800 .
O3 C29 1.282(4) .
O4 C29 1.241(5) .
O5 C30 1.276(4) .
O5 Cu4 1.905(2) 1_565
O6 C30 1.234(5) .
O7 C31 1.260(4) .
O7 Cu2 1.939(2) 1_455
O8 C31 1.249(4) .
O9 C32 1.304(5) .
O9 H3W 0.8200 .
O10 C32 1.188(5) .
O11 C43 1.286(4) .
O12 C43 1.229(4) .
O13 C44 1.237(5) .
O14 C44 1.280(4) .
O14 Cu4 1.985(3) 1_655
O15 C45 1.272(4) .
O15 Cu2 1.923(3) 1_545
O16 C45 1.239(4) .
O17 C46 1.326(5) .
O17 H4W 0.8200 .
O18 C46 1.200(5) .
N1 C1 1.297(5) .
N1 N2 1.382(4) .
N2 C2 1.305(5) .
N3 C2 1.351(5) .
N3 C1 1.363(4) .
N3 C5 1.488(5) .
N4 C3 1.300(4) .
N4 N5 1.370(4) .
N4 Cu1 1.989(3) 1_655
N5 C4 1.293(5) .
N6 C3 1.342(5) .
N6 C4 1.358(5) .
N6 C7 1.494(4) .
N7 C15 1.299(5) .
N7 N8 1.378(4) .
N8 C16 1.295(5) .
N9 C16 1.342(5) .
N9 C15 1.358(5) .
N9 C19 1.484(4) .
N10 C17 1.316(5) .
N10 N11 1.376(4) .
N10 Cu3 2.006(3) 1_455
N11 C18 1.301(5) .
N12 C17 1.342(5) .
N12 C18 1.363(5) .
N12 C21 1.498(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C10 1.516(6) .
C5 C11 1.522(6) .
C5 C6 1.535(5) .
C6 C7 1.519(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.517(5) .
C7 C13 1.523(6) .
C8 C9 1.545(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.529(7) .
C9 C10 1.533(5) .
C9 H9 0.9800 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.527(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C14 1.518(7) .
C12 C13 1.552(5) .
C12 H12 0.9800 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C27 1.521(6) .
C19 C20 1.538(5) .
C19 C24 1.544(5) .
C20 C21 1.521(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C25 1.526(6) .
C21 C22 1.527(6) .
C22 C23 1.528(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.520(5) .
C23 C28 1.521(6) .
C23 H23 0.9800 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.543(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C28 1.536(6) .
C26 C27 1.546(5) .
C26 H26 0.9800 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C33 1.526(5) .
C30 C35 1.546(5) .
C31 C37 1.528(5) .
C32 C40 1.513(5) .
C33 C38 1.536(5) .
C33 C39 1.537(5) .
C33 C34 1.546(5) .
C34 C35 1.525(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C41 1.525(5) .
C35 C36 1.539(5) .
C36 C37 1.531(5) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C42 1.532(5) .
C37 C38 1.541(5) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.543(5) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.540(5) .
C40 C42 1.550(5) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C47 1.537(5) .
C44 C49 1.523(5) .
C45 C51 1.540(5) .
C46 C54 1.506(5) .
C47 C53 1.530(5) .
C47 C48 1.536(5) .
C47 C52 1.540(5) .
C48 C49 1.524(5) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C56 1.527(5) .
C49 C50 1.545(5) .
C50 C51 1.525(5) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C55 1.533(5) .
C51 C52 1.534(5) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.553(5) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.538(5) .
C54 C56 1.538(5) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
O1W H5W 0.8502 .
O1W H6W 0.8500 .
O2W H7W 0.8498 .
O2W H8W 0.8499 .
O3W H9W 0.8495 .
O3W H10W 0.8498 .
O4W H11W 0.8499 .
O4W H12W 0.8501 .
O5W H13W 0.8500 .
O5W H14W 0.8499 .
O6W H15W 0.8824 .
O6W H16W 0.9051 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Cu1 Cu3 O11 149.37(15) . .
O3 Cu1 Cu3 O11 169.65(14) . .
N4 Cu1 Cu3 O11 -28.43(17) 1_455 .
O2 Cu1 Cu3 O11 -34.74(14) . .
N1 Cu1 Cu3 O11 59.45(13) . .
O1 Cu1 Cu3 O2 -175.88(14) . .
O3 Cu1 Cu3 O2 -155.61(14) . .
N4 Cu1 Cu3 O2 6.32(17) 1_455 .
N1 Cu1 Cu3 O2 94.19(13) . .
O3 Cu1 Cu3 O1 20.27(14) . .
N4 Cu1 Cu3 O1 -177.80(17) 1_455 .
O2 Cu1 Cu3 O1 175.88(14) . .
N1 Cu1 Cu3 O1 -89.93(13) . .
O1 Cu1 Cu3 N10 4.39(18) . 1_655
O3 Cu1 Cu3 N10 24.66(18) . 1_655
N4 Cu1 Cu3 N10 -173.41(19) 1_455 1_655
O2 Cu1 Cu3 N10 -179.73(17) . 1_655
N1 Cu1 Cu3 N10 -85.54(16) . 1_655
O1 Cu1 Cu3 N7 -92.84(14) . .
O3 Cu1 Cu3 N7 -72.56(13) . .
N4 Cu1 Cu3 N7 89.36(16) 1_455 .
O2 Cu1 Cu3 N7 83.05(13) . .
N1 Cu1 Cu3 N7 177.24(11) . .
O15 Cu2 O1 Cu1 -142.80(15) 1_565 .
O7 Cu2 O1 Cu1 118.2(4) 1_655 .
N2 Cu2 O1 Cu1 44.43(15) . .
O1W Cu2 O1 Cu1 -52.56(16) . .
O15 Cu2 O1 Cu3 104.55(14) 1_565 .
O7 Cu2 O1 Cu3 5.6(4) 1_655 .
N2 Cu2 O1 Cu3 -68.22(14) . .
O1W Cu2 O1 Cu3 -165.21(14) . .
O3 Cu1 O1 Cu2 76.30(14) . .
O2 Cu1 O1 Cu2 -121.67(14) . .
N1 Cu1 O1 Cu2 -33.39(14) . .
Cu3 Cu1 O1 Cu2 -118.97(17) . .
O3 Cu1 O1 Cu3 -164.74(11) . .
O2 Cu1 O1 Cu3 -2.70(9) . .
N1 Cu1 O1 Cu3 85.58(12) . .
O11 Cu3 O1 Cu2 49.8(3) . .
O2 Cu3 O1 Cu2 126.64(13) . .
N10 Cu3 O1 Cu2 -53.09(14) 1_655 .
N7 Cu3 O1 Cu2 -149.02(13) . .
Cu1 Cu3 O1 Cu2 123.87(16) . .
O11 Cu3 O1 Cu1 -74.1(3) . .
O2 Cu3 O1 Cu1 2.77(9) . .
N10 Cu3 O1 Cu1 -176.96(12) 1_655 .
N7 Cu3 O1 Cu1 87.11(11) . .
O11 Cu3 O2 Cu4 -74.29(13) . .
O1 Cu3 O2 Cu4 129.49(13) . .
N7 Cu3 O2 Cu4 37.71(14) . .
Cu1 Cu3 O2 Cu4 132.16(16) . .
O11 Cu3 O2 Cu1 153.56(11) . .
O1 Cu3 O2 Cu1 -2.67(9) . .
N7 Cu3 O2 Cu1 -94.45(12) . .
O5 Cu4 O2 Cu3 135.84(13) 1_545 .
N8 Cu4 O2 Cu3 -45.27(14) . .
O14 Cu4 O2 Cu3 -128.0(5) 1_455 .
O5 Cu4 O2 Cu1 -105.57(15) 1_545 .
N8 Cu4 O2 Cu1 73.32(15) . .
O14 Cu4 O2 Cu1 -9.4(7) 1_455 .
O1 Cu1 O2 Cu3 2.73(9) . .
O3 Cu1 O2 Cu3 71.6(3) . .
N4 Cu1 O2 Cu3 -175.58(12) 1_455 .
N1 Cu1 O2 Cu3 -82.39(11) . .
O1 Cu1 O2 Cu4 -123.72(15) . .
O3 Cu1 O2 Cu4 -54.8(4) . .
N4 Cu1 O2 Cu4 57.97(16) 1_455 .
N1 Cu1 O2 Cu4 151.16(15) . .
Cu3 Cu1 O2 Cu4 -126.45(18) . .
O1 Cu1 O3 C29 91.2(2) . .
N4 Cu1 O3 C29 -89.4(2) 1_455 .
O2 Cu1 O3 C29 23.9(4) . .
N1 Cu1 O3 C29 176.2(2) . .
Cu3 Cu1 O3 C29 78.1(2) . .
O2 Cu3 O11 C43 -43.6(3) . .
O1 Cu3 O11 C43 31.0(4) . .
N10 Cu3 O11 C43 135.4(3) 1_655 .
N7 Cu3 O11 C43 -128.6(3) . .
Cu1 Cu3 O11 C43 -21.3(3) . .
O1 Cu1 N1 C1 -144.4(4) . .
O3 Cu1 N1 C1 125.9(4) . .
N4 Cu1 N1 C1 32.4(4) 1_455 .
O2 Cu1 N1 C1 -62.9(4) . .
Cu3 Cu1 N1 C1 -103.3(4) . .
O1 Cu1 N1 N2 4.3(2) . .
O3 Cu1 N1 N2 -85.3(3) . .
N4 Cu1 N1 N2 -178.8(3) 1_455 .
O2 Cu1 N1 N2 85.8(2) . .
Cu3 Cu1 N1 N2 45.5(2) . .
C1 N1 N2 C2 0.1(5) . .
Cu1 N1 N2 C2 -158.5(3) . .
C1 N1 N2 Cu2 -175.4(3) . .
Cu1 N1 N2 Cu2 26.0(3) . .
O7 Cu2 N2 C2 -21.2(4) 1_655 .
O1 Cu2 N2 C2 143.6(4) . .
O1W Cu2 N2 C2 -119.7(4) . .
O7 Cu2 N2 N1 153.1(3) 1_655 .
O1 Cu2 N2 N1 -42.1(3) . .
O1W Cu2 N2 N1 54.6(3) . .
C3 N4 N5 C4 -0.1(5) . .
Cu1 N4 N5 C4 179.0(3) 1_655 .
O11 Cu3 N7 C15 -133.2(4) . .
O2 Cu3 N7 C15 136.7(4) . .
O1 Cu3 N7 C15 55.1(4) . .
N10 Cu3 N7 C15 -41.5(4) 1_655 .
Cu1 Cu3 N7 C15 95.0(4) . .
O11 Cu3 N7 N8 76.8(3) . .
O2 Cu3 N7 N8 -13.3(3) . .
O1 Cu3 N7 N8 -94.9(3) . .
N10 Cu3 N7 N8 168.4(3) 1_655 .
Cu1 Cu3 N7 N8 -55.0(3) . .
C15 N7 N8 C16 -0.1(5) . .
Cu3 N7 N8 C16 158.8(3) . .
C15 N7 N8 Cu4 -174.5(3) . .
Cu3 N7 N8 Cu4 -15.7(4) . .
O2 Cu4 N8 C16 -137.3(4) . .
O14 Cu4 N8 C16 32.5(4) 1_455 .
O2 Cu4 N8 N7 35.6(3) . .
O14 Cu4 N8 N7 -154.6(3) 1_455 .
C17 N10 N11 C18 0.5(5) . .
Cu3 N10 N11 C18 -173.8(3) 1_455 .
N2 N1 C1 N3 0.4(5) . .
Cu1 N1 C1 N3 149.7(3) . .
C2 N3 C1 N1 -0.7(5) . .
C5 N3 C1 N1 178.0(4) . .
N1 N2 C2 N3 -0.6(5) . .
Cu2 N2 C2 N3 174.2(3) . .
C1 N3 C2 N2 0.8(5) . .
C5 N3 C2 N2 -177.9(4) . .
N5 N4 C3 N6 1.0(5) . .
Cu1 N4 C3 N6 -178.0(3) 1_655 .
C4 N6 C3 N4 -1.4(5) . .
C7 N6 C3 N4 -179.8(4) . .
N4 N5 C4 N6 -0.9(5) . .
C3 N6 C4 N5 1.4(5) . .
C7 N6 C4 N5 179.8(4) . .
C2 N3 C5 C10 117.4(5) . .
C1 N3 C5 C10 -61.0(5) . .
C2 N3 C5 C11 -120.8(4) . .
C1 N3 C5 C11 60.8(5) . .
C2 N3 C5 C6 -2.1(6) . .
C1 N3 C5 C6 179.6(4) . .
N3 C5 C6 C7 179.7(3) . .
C10 C5 C6 C7 60.4(4) . .
C11 C5 C6 C7 -61.0(4) . .
C3 N6 C7 C8 -132.8(4) . .
C4 N6 C7 C8 49.2(5) . .
C3 N6 C7 C6 -12.9(5) . .
C4 N6 C7 C6 169.2(4) . .
C3 N6 C7 C13 106.4(5) . .
C4 N6 C7 C13 -71.6(5) . .
C5 C6 C7 N6 -179.5(3) . .
C5 C6 C7 C8 -59.8(4) . .
C5 C6 C7 C13 61.2(4) . .
N6 C7 C8 C9 178.5(3) . .
C6 C7 C8 C9 59.5(4) . .
C13 C7 C8 C9 -61.1(4) . .
C7 C8 C9 C14 60.1(4) . .
C7 C8 C9 C10 -59.5(5) . .
N3 C5 C10 C9 -179.1(3) . .
C11 C5 C10 C9 59.7(4) . .
C6 C5 C10 C9 -60.6(4) . .
C14 C9 C10 C5 -59.2(4) . .
C8 C9 C10 C5 60.1(5) . .
N3 C5 C11 C12 179.4(3) . .
C10 C5 C11 C12 -59.6(4) . .
C6 C5 C11 C12 61.1(4) . .
C5 C11 C12 C14 59.3(5) . .
C5 C11 C12 C13 -61.5(5) . .
N6 C7 C13 C12 -179.4(3) . .
C8 C7 C13 C12 60.2(4) . .
C6 C7 C13 C12 -60.8(4) . .
C14 C12 C13 C7 -59.7(5) . .
C11 C12 C13 C7 61.0(5) . .
C11 C12 C14 C9 -60.1(5) . .
C13 C12 C14 C9 60.1(5) . .
C10 C9 C14 C12 59.8(4) . .
C8 C9 C14 C12 -59.7(4) . .
N8 N7 C15 N9 0.1(5) . .
Cu3 N7 C15 N9 -151.3(3) . .
C16 N9 C15 N7 -0.1(5) . .
C19 N9 C15 N7 179.7(4) . .
N7 N8 C16 N9 0.0(5) . .
Cu4 N8 C16 N9 173.6(3) . .
C15 N9 C16 N8 0.1(5) . .
C19 N9 C16 N8 -179.8(4) . .
N11 N10 C17 N12 -1.6(5) . .
Cu3 N10 C17 N12 171.8(3) 1_455 .
C18 N12 C17 N10 1.9(5) . .
C21 N12 C17 N10 -178.6(4) . .
N10 N11 C18 N12 0.7(5) . .
C17 N12 C18 N11 -1.6(5) . .
C21 N12 C18 N11 178.9(4) . .
C16 N9 C19 C27 -99.9(5) . .
C15 N9 C19 C27 80.3(5) . .
C16 N9 C19 C20 20.0(6) . .
C15 N9 C19 C20 -159.7(4) . .
C16 N9 C19 C24 139.1(4) . .
C15 N9 C19 C24 -40.7(6) . .
N9 C19 C20 C21 179.5(3) . .
C27 C19 C20 C21 -60.6(4) . .
C24 C19 C20 C21 60.0(4) . .
C17 N12 C21 C20 10.6(6) . .
C18 N12 C21 C20 -170.1(4) . .
C17 N12 C21 C25 129.2(5) . .
C18 N12 C21 C25 -51.4(5) . .
C17 N12 C21 C22 -109.4(5) . .
C18 N12 C21 C22 69.9(5) . .
C19 C20 C21 N12 179.0(3) . .
C19 C20 C21 C25 60.7(4) . .
C19 C20 C21 C22 -61.0(4) . .
N12 C21 C22 C23 180.0(3) . .
C20 C21 C22 C23 60.6(4) . .
C25 C21 C22 C23 -60.1(4) . .
C21 C22 C23 C24 -60.4(5) . .
C21 C22 C23 C28 59.7(4) . .
C28 C23 C24 C19 -60.7(4) . .
C22 C23 C24 C19 59.8(5) . .
N9 C19 C24 C23 -177.5(3) . .
C27 C19 C24 C23 61.5(4) . .
C20 C19 C24 C23 -59.2(4) . .
N12 C21 C25 C26 -179.8(3) . .
C20 C21 C25 C26 -61.4(4) . .
C22 C21 C25 C26 59.5(4) . .
C21 C25 C26 C28 -57.9(4) . .
C21 C25 C26 C27 60.7(5) . .
N9 C19 C27 C26 178.9(3) . .
C20 C19 C27 C26 60.1(4) . .
C24 C19 C27 C26 -60.1(4) . .
C28 C26 C27 C19 58.7(4) . .
C25 C26 C27 C19 -59.9(5) . .
C24 C23 C28 C26 60.7(4) . .
C22 C23 C28 C26 -60.3(4) . .
C25 C26 C28 C23 58.9(4) . .
C27 C26 C28 C23 -59.4(4) . .
Cu1 O3 C29 O4 2.2(4) . .
Cu1 O3 C29 C33 -178.9(2) . .
Cu4 O5 C30 O6 3.6(6) 1_565 .
Cu4 O5 C30 C35 -175.1(2) 1_565 .
Cu2 O7 C31 O8 7.3(6) 1_455 .
Cu2 O7 C31 C37 -170.7(2) 1_455 .
O4 C29 C33 C38 54.2(4) . .
O3 C29 C33 C38 -124.8(3) . .
O4 C29 C33 C39 175.3(3) . .
O3 C29 C33 C39 -3.7(5) . .
O4 C29 C33 C34 -64.0(4) . .
O3 C29 C33 C34 117.0(4) . .
C29 C33 C34 C35 178.8(3) . .
C38 C33 C34 C35 60.0(4) . .
C39 C33 C34 C35 -58.9(4) . .
C33 C34 C35 C41 59.4(4) . .
C33 C34 C35 C36 -60.7(4) . .
C33 C34 C35 C30 -178.5(3) . .
O6 C30 C35 C41 130.6(4) . .
O5 C30 C35 C41 -50.6(4) . .
O6 C30 C35 C34 7.9(5) . .
O5 C30 C35 C34 -173.3(3) . .
O6 C30 C35 C36 -111.6(4) . .
O5 C30 C35 C36 67.2(4) . .
C41 C35 C36 C37 -60.8(4) . .
C34 C35 C36 C37 60.0(4) . .
C30 C35 C36 C37 -178.8(3) . .
O8 C31 C37 C36 -111.7(4) . .
O7 C31 C37 C36 66.4(4) . .
O8 C31 C37 C42 8.7(5) . .
O7 C31 C37 C42 -173.2(3) . .
O8 C31 C37 C38 130.6(4) . .
O7 C31 C37 C38 -51.3(4) . .
C35 C36 C37 C31 -176.3(3) . .
C35 C36 C37 C42 59.8(4) . .
C35 C36 C37 C38 -58.3(4) . .
C29 C33 C38 C37 -178.2(3) . .
C39 C33 C38 C37 59.4(4) . .
C34 C33 C38 C37 -59.3(4) . .
C31 C37 C38 C33 175.1(3) . .
C36 C37 C38 C33 58.7(4) . .
C42 C37 C38 C33 -59.5(4) . .
C29 C33 C39 C40 -179.5(3) . .
C38 C33 C39 C40 -58.6(4) . .
C34 C33 C39 C40 59.7(4) . .
O10 C32 C40 C41 11.2(6) . .
O9 C32 C40 C41 -167.5(3) . .
O10 C32 C40 C39 132.4(5) . .
O9 C32 C40 C39 -46.4(4) . .
O10 C32 C40 C42 -107.7(5) . .
O9 C32 C40 C42 73.5(4) . .
C33 C39 C40 C32 177.7(3) . .
C33 C39 C40 C41 -60.4(4) . .
C33 C39 C40 C42 59.1(4) . .
C34 C35 C41 C40 -59.8(4) . .
C36 C35 C41 C40 60.4(4) . .
C30 C35 C41 C40 176.6(3) . .
C32 C40 C41 C35 -177.5(3) . .
C39 C40 C41 C35 59.9(4) . .
C42 C40 C41 C35 -59.8(4) . .
C31 C37 C42 C40 -178.1(3) . .
C36 C37 C42 C40 -58.9(4) . .
C38 C37 C42 C40 59.4(4) . .
C32 C40 C42 C37 178.8(3) . .
C41 C40 C42 C37 59.3(4) . .
C39 C40 C42 C37 -60.1(4) . .
Cu3 O11 C43 O12 8.7(5) . .
Cu3 O11 C43 C47 -167.9(2) . .
Cu4 O14 C44 O13 0.1(4) 1_655 .
Cu4 O14 C44 C49 -179.4(2) 1_655 .
Cu2 O15 C45 O16 -11.4(6) 1_545 .
Cu2 O15 C45 C51 170.1(2) 1_545 .
O12 C43 C47 C53 153.5(4) . .
O11 C43 C47 C53 -29.7(4) . .
O12 C43 C47 C48 -88.6(4) . .
O11 C43 C47 C48 88.2(4) . .
O12 C43 C47 C52 30.0(5) . .
O11 C43 C47 C52 -153.2(3) . .
C53 C47 C48 C49 -59.6(4) . .
C43 C47 C48 C49 -179.6(3) . .
C52 C47 C48 C49 59.2(4) . .
O13 C44 C49 C48 23.4(5) . .
O14 C44 C49 C48 -157.1(3) . .
O13 C44 C49 C56 146.0(4) . .
O14 C44 C49 C56 -34.5(5) . .
O13 C44 C49 C50 -94.3(4) . .
O14 C44 C49 C50 85.2(4) . .
C47 C48 C49 C44 -175.6(3) . .
C47 C48 C49 C56 59.5(4) . .
C47 C48 C49 C50 -59.7(4) . .
C44 C49 C50 C51 176.7(3) . .
C48 C49 C50 C51 59.0(4) . .
C56 C49 C50 C51 -60.7(4) . .
C49 C50 C51 C55 60.5(4) . .
C49 C50 C51 C52 -58.9(4) . .
C49 C50 C51 C45 178.2(3) . .
O16 C45 C51 C50 176.3(4) . .
O15 C45 C51 C50 -5.1(5) . .
O16 C45 C51 C55 -64.8(4) . .
O15 C45 C51 C55 113.8(4) . .
O16 C45 C51 C52 53.3(5) . .
O15 C45 C51 C52 -128.2(4) . .
C50 C51 C52 C47 58.7(4) . .
C55 C51 C52 C47 -60.8(4) . .
C45 C51 C52 C47 -177.8(3) . .
C53 C47 C52 C51 61.1(4) . .
C48 C47 C52 C51 -57.8(4) . .
C43 C47 C52 C51 -173.7(3) . .
C48 C47 C53 C54 59.0(4) . .
C43 C47 C53 C54 174.2(3) . .
C52 C47 C53 C54 -59.9(4) . .
O18 C46 C54 C55 -150.5(4) . .
O17 C46 C54 C55 35.0(4) . .
O18 C46 C54 C56 -28.3(6) . .
O17 C46 C54 C56 157.2(3) . .
O18 C46 C54 C53 90.7(5) . .
O17 C46 C54 C53 -83.8(4) . .
C47 C53 C54 C46 -179.9(3) . .
C47 C53 C54 C55 59.6(4) . .
C47 C53 C54 C56 -59.6(4) . .
C50 C51 C55 C54 -60.5(4) . .
C52 C51 C55 C54 60.0(4) . .
C45 C51 C55 C54 179.0(3) . .
C46 C54 C55 C51 -176.2(3) . .
C56 C54 C55 C51 60.1(4) . .
C53 C54 C55 C51 -59.6(4) . .
C44 C49 C56 C54 178.6(3) . .
C48 C49 C56 C54 -59.0(4) . .
C50 C49 C56 C54 60.3(4) . .
C46 C54 C56 C49 175.9(3) . .
C55 C54 C56 C49 -60.2(4) . .
C53 C54 C56 C49 59.4(4) . .
