#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202597.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_7202597
loop_
_publ_author_name
'Wang, Su-Na'
'Bai, Junfeng'
'Li, Yi-Zhi'
'Scheer, Manfred'
'You, Xiao-Zeng'
_publ_section_title
;
 Metal disordering Cu(ii) supramolecular polymers constructed from a
 tripodal ligand possessing two different functional groups
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              228
_journal_paper_doi               10.1039/b616315g
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C252 H368 Cu18 N24 O178'
_chemical_formula_weight         7725.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   28.937(3)
_cell_length_b                   28.937(3)
_cell_length_c                   10.6939(14)
_cell_measurement_reflns_used    8779
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.36
_cell_volume                     7754.9(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex 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_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35290
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3994
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     841
_refine_ls_number_reflns         10172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.08P)²+1.95P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                7040
_reflns_number_total             10172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616315g.txt
_cod_data_source_block           250714a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        7754.7(14)
_cod_original_sg_symbol_Hall     '-P 3 '
_cod_original_sg_symbol_H-M      'P-3 '
_cod_database_code               7202597
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.01513(16) 0.30267(17) 0.1743(3) 0.0455(10) Uani 1 1 d . . .
C2 C 1.05019(16) 0.35782(15) 0.1634(3) 0.0395(9) Uani 1 1 d . . .
H2 H 1.0869 0.3716 0.1599 0.047 Uiso 1 1 d R . .
C3 C 1.02970(15) 0.39062(18) 0.1605(3) 0.0443(10) Uani 1 1 d . . .
C4 C 0.97408(16) 0.36974(18) 0.1682(3) 0.0450(10) Uani 1 1 d . . .
H4 H 0.9600 0.3924 0.1656 0.054 Uiso 1 1 d R . .
C5 C 0.94165(14) 0.31551(15) 0.1772(3) 0.0340(8) Uani 1 1 d . . .
C6 C 0.95972(16) 0.28117(17) 0.1838(3) 0.0410(9) Uani 1 1 d . . .
H6 H 0.9369 0.2446 0.1925 0.049 Uiso 1 1 d R . .
C7 C 1.08590(15) 0.28422(16) 0.1651(4) 0.0415(9) Uani 1 1 d . . .
H7A H 1.1055 0.3055 0.2370 0.050 Uiso 1 1 d R . .
H7B H 1.0985 0.3068 0.0915 0.050 Uiso 1 1 d R . .
C8 C 1.09653(16) 0.23928(17) 0.1477(3) 0.0435(10) Uani 1 1 d . . .
C9 C 1.04998(15) 0.48011(16) 0.1670(3) 0.0412(9) Uani 1 1 d . . .
H9A H 1.0344 0.4766 0.2493 0.049 Uiso 1 1 d R . .
H9B H 1.0233 0.4744 0.1046 0.049 Uiso 1 1 d R . .
C10 C 1.09853(15) 0.53522(16) 0.1524(3) 0.0388(9) Uani 1 1 d . . .
C11 C 0.85061(14) 0.24395(15) 0.1958(3) 0.0347(8) Uani 1 1 d . . .
H11A H 0.8536 0.2318 0.2784 0.042 Uiso 1 1 d R . .
H11B H 0.8581 0.2241 0.1338 0.042 Uiso 1 1 d R . .
C12 C 0.79658(16) 0.23599(17) 0.1753(4) 0.0454(10) Uani 1 1 d . . .
C13 C 0.65442(17) 0.03927(19) 0.1816(4) 0.0513(11) Uani 1 1 d . . .
C14 C 0.61848(16) -0.01495(17) 0.1785(4) 0.0464(10) Uani 1 1 d . . .
H14 H 0.5820 -0.0280 0.1847 0.056 Uiso 1 1 d R . .
C15 C 0.63981(17) -0.04958(18) 0.1624(3) 0.0446(10) Uani 1 1 d . . .
C16 C 0.69476(16) -0.02876(17) 0.1641(3) 0.0438(10) Uani 1 1 d . . .
H16 H 0.7086 -0.0516 0.1594 0.053 Uiso 1 1 d R . .
C17 C 0.72812(16) 0.02499(17) 0.1690(4) 0.0431(10) Uani 1 1 d . . .
C18 C 0.70936(17) 0.05956(18) 0.1792(4) 0.0474(10) Uani 1 1 d . . .
H18 H 0.7323 0.0962 0.1857 0.057 Uiso 1 1 d R . .
C19 C 0.58119(15) 0.05721(16) 0.1860(3) 0.0407(9) Uani 1 1 d . . .
H19A H 0.5643 0.0382 0.2625 0.049 Uiso 1 1 d R . .
H19B H 0.5653 0.0327 0.1164 0.049 Uiso 1 1 d R . .
C20 C 0.57238(18) 0.10308(17) 0.1699(4) 0.0505(11) Uani 1 1 d . . .
C21 C 0.62060(15) -0.13803(16) 0.1575(3) 0.0387(9) Uani 1 1 d . . .
H21A H 0.6404 -0.1355 0.2328 0.046 Uiso 1 1 d R . .
H21B H 0.6441 -0.1303 0.0863 0.046 Uiso 1 1 d R . .
C22 C 0.57561(16) -0.19270(18) 0.1453(3) 0.0441(10) Uani 1 1 d . . .
C23 C 0.81812(15) 0.09593(16) 0.1852(3) 0.0390(9) Uani 1 1 d . . .
H23A H 0.8138 0.1052 0.2699 0.047 Uiso 1 1 d R . .
H23B H 0.8124 0.1184 0.1274 0.047 Uiso 1 1 d R . .
C24 C 0.87433(15) 0.10296(16) 0.1647(3) 0.0393(9) Uani 1 1 d . . .
C25 C 1.01634(16) 0.14541(17) 0.4242(4) 0.0472(10) Uani 1 1 d . . .
H25 H 1.0378 0.1376 0.3741 0.057 Uiso 1 1 d R . .
C26 C 1.01588(15) 0.13811(17) 0.5496(3) 0.0424(10) Uani 1 1 d . . .
H26 H 1.0367 0.1254 0.5856 0.051 Uiso 1 1 d R . .
C27 C 0.98404(14) 0.14869(15) 0.6264(3) 0.0346(8) Uani 1 1 d . . .
H27 H 0.9833 0.1438 0.7125 0.042 Uiso 1 1 d R . .
C28 C 0.95266(16) 0.16820(16) 0.5721(3) 0.0429(9) Uani 1 1 d . . .
H28 H 0.9312 0.1760 0.6222 0.051 Uiso 1 1 d R . .
C29 C 0.95354(16) 0.17632(17) 0.4449(3) 0.0445(9) Uani 1 1 d . . .
H29 H 0.9327 0.1892 0.4088 0.053 Uiso 1 1 d R . .
C30 C 1.2000(4) 0.6816(4) 0.4146(7) 0.055(2) Uani 0.50 1 d P . .
H30 H 1.2295 0.7040 0.3661 0.067 Uiso 0.50 1 d PR . .
C31 C 1.2022(4) 0.6783(4) 0.5378(8) 0.052(2) Uani 0.50 1 d P . .
H31 H 1.2351 0.6999 0.5757 0.062 Uiso 0.50 1 d PR . .
C32 C 1.1642(3) 0.6489(3) 0.6193(8) 0.047(2) Uani 0.50 1 d P . .
H32B H 1.1677 0.6481 0.7085 0.056 Uiso 0.50 1 d PR . .
C33 C 1.1171(3) 0.6165(3) 0.5632(6) 0.0417(18) Uani 0.50 1 d P . .
H33 H 1.0876 0.5941 0.6116 0.050 Uiso 0.50 1 d PR . .
C34 C 1.1040(3) 0.6193(3) 0.4337(7) 0.0433(19) Uani 0.50 1 d P . .
H34 H 1.0711 0.5977 0.3958 0.052 Uiso 0.50 1 d PR . .
C35 C 0.6544(3) 0.1927(3) 0.4312(7) 0.048(2) Uani 0.50 1 d P . .
H35 H 0.6329 0.2026 0.3874 0.057 Uiso 0.50 1 d PR . .
C36 C 0.6493(3) 0.1968(4) 0.5750(7) 0.050(2) Uani 0.50 1 d P . .
H36 H 0.6278 0.2068 0.6182 0.060 Uiso 0.50 1 d PR . .
C37 C 0.6829(3) 0.1779(3) 0.6383(7) 0.0427(19) Uani 0.50 1 d P . .
H37A H 0.6829 0.1780 0.7281 0.051 Uiso 0.50 1 d PR . .
C38 C 0.7195(3) 0.1691(3) 0.5884(6) 0.0399(18) Uani 0.50 1 d P . .
H38 H 0.7410 0.1592 0.6322 0.048 Uiso 0.50 1 d PR . .
C39 C 0.7172(3) 0.1699(3) 0.4466(7) 0.046(2) Uani 0.50 1 d P . .
H39 H 0.7387 0.1600 0.4034 0.055 Uiso 0.50 1 d PR . .
C40 C 0.31106(15) 0.27679(15) 0.4979(3) 0.0406(9) Uani 1 1 d . . .
H40A H 0.3389 0.2680 0.5026 0.049 Uiso 1 1 d R . .
H40B H 0.2874 0.2614 0.5678 0.049 Uiso 1 1 d R . .
H40C H 0.2915 0.2629 0.4215 0.049 Uiso 1 1 d R . .
C41 C 0.38944(15) 0.36461(16) 0.5110(4) 0.0464(10) Uani 1 1 d . . .
H41A H 0.4006 0.3600 0.5923 0.056 Uiso 1 1 d R . .
H41B H 0.4057 0.3537 0.4482 0.056 Uiso 1 1 d R . .
H41C H 0.4001 0.4015 0.4989 0.056 Uiso 1 1 d R . .
C42 C 0.29953(16) 0.35355(18) 0.4888(3) 0.0531(12) Uani 1 1 d . . .
H42 H 0.3184 0.3906 0.4847 0.064 Uiso 1 1 d R . .
C30' C 1.2060(3) 0.6848(3) 0.4224(7) 0.049(2) Uani 0.50 1 d P . .
H30' H 1.2355 0.7073 0.3739 0.059 Uiso 0.50 1 d PR . .
C31' C 1.2143(3) 0.6857(3) 0.5489(7) 0.0440(19) Uani 0.50 1 d P . .
H31' H 1.2472 0.7073 0.5867 0.053 Uiso 0.50 1 d PR . .
C32' C 1.155(2) 0.654(2) 0.356(5) 0.042(8) Uani 0.50 1 d P . .
H32A H 1.1516 0.6551 0.2673 0.050 Uiso 0.50 1 d PR . .
C33' C 1.1160(3) 0.6174(3) 0.5607(6) 0.0372(17) Uani 0.50 1 d P . .
H33' H 1.0866 0.5949 0.6092 0.045 Uiso 0.50 1 d PR . .
C34' C 1.1169(4) 0.6197(4) 0.4294(7) 0.050(2) Uani 0.50 1 d P . .
H34' H 1.0840 0.5981 0.3916 0.060 Uiso 0.50 1 d PR . .
C35' C 0.6485(3) 0.1941(3) 0.4542(7) 0.0430(19) Uani 0.50 1 d P . .
H35' H 0.6271 0.2041 0.4107 0.052 Uiso 0.50 1 d PR . .
C36' C 0.6522(3) 0.1917(3) 0.5736(7) 0.046(2) Uani 0.50 1 d P . .
H36' H 0.6308 0.2016 0.6171 0.055 Uiso 0.50 1 d PR . .
C37' C 0.6832(12) 0.1804(12) 0.375(2) 0.050(11) Uani 0.50 1 d P . .
H37B H 0.6832 0.1803 0.2854 0.060 Uiso 0.50 1 d PR . .
C38' C 0.7123(3) 0.1591(3) 0.5652(6) 0.0399(18) Uani 0.50 1 d P . .
H38' H 0.7338 0.1492 0.6086 0.048 Uiso 0.50 1 d PR . .
C39' C 0.7134(3) 0.1578(3) 0.4425(7) 0.045(2) Uani 0.50 1 d P . .
H39' H 0.7348 0.1478 0.3990 0.053 Uiso 0.50 1 d PR . .
Cu1 Cu 0.983942(18) 0.16773(2) 0.18235(4) 0.03810(13) Uani 1 1 d . . .
Cu2 Cu 1.14707(4) 0.65046(4) 0.17633(8) 0.0415(2) Uani 0.50 1 d P . .
Cu3 Cu 0.68437(4) 0.17100(4) 0.19115(8) 0.0417(2) Uani 0.50 1 d P . .
Cu4 Cu 1.15656(4) 0.64627(4) 0.79566(8) 0.0401(2) Uani 0.50 1 d P . .
Cu5 Cu 0.68486(4) 0.16294(4) 0.83349(9) 0.0469(3) Uani 0.50 1 d P . .
N1 N 0.98633(13) 0.16410(13) 0.3687(3) 0.0383(7) Uani 1 1 d . . .
N2 N 1.1538(17) 0.6488(16) 0.365(3) 0.039(8) Uani 0.50 1 d P . .
N3 N 0.6836(9) 0.1796(8) 0.3804(18) 0.034(7) Uani 0.50 1 d P . .
N4 N 0.33472(12) 0.33468(12) 0.4992(3) 0.0398(8) Uani 1 1 d . . .
N2' N 1.1656(3) 0.6492(3) 0.6156(5) 0.0437(16) Uani 0.50 1 d P . .
N3' N 0.6838(2) 0.1806(2) 0.6387(5) 0.0364(14) Uani 0.50 1 d P . .
O1 O 1.05891(10) 0.19242(11) 0.1683(2) 0.0406(6) Uani 1 1 d . . .
O2 O 1.14312(10) 0.24976(11) 0.1248(2) 0.0389(6) Uani 1 1 d . . .
O3 O 1.03154(10) 0.26547(10) 0.1821(2) 0.0389(6) Uani 1 1 d . . .
O4 O 1.08864(10) 0.57470(11) 0.1744(2) 0.0438(7) Uani 1 1 d . . .
O5 O 1.14252(10) 0.54276(11) 0.1319(2) 0.0394(6) Uani 1 1 d . . .
O6 O 1.06657(12) 0.44360(11) 0.1519(2) 0.0497(7) Uani 1 1 d . . .
O7 O 0.75940(10) 0.18716(11) 0.1950(2) 0.0414(7) Uani 1 1 d . . .
O8 O 0.78796(10) 0.27185(10) 0.14999(19) 0.0347(6) Uani 1 1 d . . .
O9 O 0.88739(10) 0.29977(11) 0.1816(2) 0.0404(6) Uani 1 1 d . . .
O10 O 0.60900(10) 0.14906(11) 0.1677(2) 0.0364(6) Uani 1 1 d . . .
O11 O 0.52404(11) 0.08786(12) 0.1487(2) 0.0437(7) Uani 1 1 d . . .
O12 O 0.63671(10) 0.07518(11) 0.1899(2) 0.0400(6) Uani 1 1 d . . .
O13 O 0.52760(12) -0.20124(12) 0.1541(2) 0.0460(7) Uani 1 1 d . . .
O14 O 0.58209(11) -0.22978(10) 0.1297(2) 0.0404(6) Uani 1 1 d . . .
O15 O 0.60295(9) -0.10067(10) 0.16222(19) 0.0314(6) Uani 1 1 d . . .
O16 O 0.90942(11) 0.15072(10) 0.1917(2) 0.0397(6) Uani 1 1 d . . .
O17 O 0.87969(10) 0.06752(10) 0.1352(2) 0.0383(6) Uani 1 1 d . . .
O18 O 0.78261(10) 0.04270(10) 0.1606(2) 0.0363(6) Uani 1 1 d . . .
O19 O 0.25126(11) 0.33777(11) 0.4857(2) 0.0464(7) Uani 1 1 d . . .
O1W O 0.97771(11) 0.15953(12) 0.0039(2) 0.0493(7) Uani 1 1 d . . .
H1WA H 0.9865 0.1915 -0.0303 0.059 Uiso 1 1 d R . .
H1WB H 0.9470 0.1383 -0.0198 0.059 Uiso 1 1 d R . .
O2W O 1.15077(10) 0.64505(11) -0.0083(2) 0.0396(6) Uani 1 1 d . . .
H2WA H 1.1749 0.6747 -0.0376 0.047 Uiso 1 1 d R . .
H2WB H 1.1208 0.6373 -0.0401 0.047 Uiso 1 1 d R . .
O3W O 0.68914(10) 0.17600(11) 0.0105(2) 0.0446(7) Uani 1 1 d . . .
H3WB H 0.6579 0.1606 -0.0203 0.054 Uiso 1 1 d R . .
H3WC H 0.7059 0.1608 -0.0160 0.054 Uiso 1 1 d R . .
O4W O 0.0000 0.0000 0.5497(3) 0.0305(9) Uani 1 3 d S . .
H4WD H 0.0327 0.0097 0.5376 0.037 Uiso 0.3333 1 d PR . .
H4WB H -0.0148 -0.0015 0.4800 0.037 Uiso 0.3333 1 d PR . .
O5W O 0.6667 0.3333 0.0963(4) 0.0362(10) Uani 1 3 d S . .
H5WA H 0.6751 0.3645 0.0721 0.043 Uiso 0.3333 1 d PR . .
H5WB H 0.6456 0.3106 0.0435 0.043 Uiso 0.3333 1 d PR . .
O6W O 0.6667 0.3333 0.3904(4) 0.0325(9) Uani 1 3 d S . .
H6WA H 0.6901 0.3403 0.4465 0.039 Uiso 0.3333 1 d PR . .
H6WB H 0.6387 0.3308 0.4232 0.039 Uiso 0.3333 1 d PR . .
O7W O 0.6667 0.3333 0.7298(3) 0.0298(9) Uani 1 3 d S . .
H7WA H 0.6507 0.3013 0.7563 0.036 Uiso 0.3333 1 d PR . .
H7WB H 0.6987 0.3493 0.7563 0.036 Uiso 0.3333 1 d PR . .
O8W O 1.0000 1.0000 0.0000 0.0344(13) Uani 1 6 d S . .
H8WD H 1.0000 1.0000 0.0795 0.041 Uiso 0.50 3 d SPR . .
H8WA H 0.9689 0.9907 -0.0265 0.041 Uiso 0.17 1 d PR . .
O9W O 0.5000 0.5000 0.5000 0.0397(11) Uani 0.80 2 d SP . .
H9D H 0.4796 0.5039 0.5509 0.048 Uiso 0.40 1 d PR . .
H9C H 0.4870 0.4671 0.4836 0.048 Uiso 0.40 1 d PR . .
O10W O 0.33736(12) 0.15020(12) 0.5218(2) 0.0548(8) Uani 1 1 d . . .
H10D H 0.3670 0.1667 0.4835 0.066 Uiso 1 1 d R . .
H10A H 0.3167 0.1610 0.4958 0.066 Uiso 1 1 d R . .
O11W O 0.71654(11) 0.43328(11) 0.1764(2) 0.0394(6) Uani 0.9333 1 d P . .
H11C H 0.7268 0.4632 0.2119 0.047 Uiso 0.9333 1 d PR . .
H11D H 0.7387 0.4228 0.1916 0.047 Uiso 0.9333 1 d PR . .
O12W O 0.96904(10) 0.06699(10) 0.1786(2) 0.0416(6) Uani 1 1 d . . .
H12D H 0.9553 0.0870 0.1785 0.050 Uiso 1 1 d R . .
H12B H 0.9689 0.0562 0.2525 0.050 Uiso 1 1 d R . .
O13W O 0.65566(12) 0.41629(11) 0.0253(3) 0.0502(7) Uani 1 1 d . . .
H13A H 0.6343 0.4043 -0.0363 0.060 Uiso 1 1 d R . .
H13B H 0.6383 0.4134 0.0917 0.060 Uiso 1 1 d R . .
O14W O 0.54426(10) 0.26947(10) 0.8230(2) 0.0205(5) Uani 0.8333 1 d P . .
H14B H 0.5712 0.2739 0.7861 0.025 Uiso 0.8333 1 d PR . .
H14C H 0.5388 0.2517 0.8904 0.025 Uiso 0.8333 1 d PR . .
O15W O 0.05446(10) 0.09360(10) 0.1212(2) 0.0359(6) Uani 1 1 d . . .
H15D H 0.0883 0.1117 0.1158 0.043 Uiso 1 1 d R . .
H15A H 0.0416 0.1141 0.1125 0.043 Uiso 1 1 d R . .
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
O3 C1 C6 114.4(3) . . ?
O3 C1 C2 123.9(3) . . ?
C6 C1 C2 121.7(4) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 O6 114.9(3) . . ?
C2 C3 C4 120.4(4) . . ?
O6 C3 C4 124.7(4) . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 123.8(4) . . ?
C6 C5 O9 123.3(3) . . ?
C4 C5 O9 112.9(3) . . ?
C5 C6 C1 116.8(4) . . ?
C5 C6 H6 122.1 . . ?
C1 C6 H6 121.1 . . ?
O3 C7 C8 111.2(3) . . ?
O3 C7 H7A 109.3 . . ?
C8 C7 H7A 110.0 . . ?
O3 C7 H7B 109.8 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 108.1 . . ?
O2 C8 O1 122.8(4) . . ?
O2 C8 C7 118.8(3) . . ?
O1 C8 C7 118.1(3) . . ?
O6 C9 C10 107.5(3) . . ?
O6 C9 H9A 110.5 . . ?
C10 C9 H9A 109.9 . . ?
O6 C9 H9B 110.1 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
O5 C10 O4 122.7(3) . . ?
O5 C10 C9 123.4(3) . . ?
O4 C10 C9 113.6(3) . . ?
O9 C11 C12 107.0(3) . . ?
O9 C11 H11A 110.8 . . ?
C12 C11 H11A 111.0 . . ?
O9 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.7 . . ?
O8 C12 O7 123.8(3) . . ?
O8 C12 C11 123.6(3) . . ?
O7 C12 C11 112.5(3) . . ?
O12 C13 C14 120.4(4) . . ?
O12 C13 C18 117.5(4) . . ?
C14 C13 C18 122.0(4) . . ?
C13 C14 C15 117.1(4) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.8 . . ?
O15 C15 C16 126.4(4) . . ?
O15 C15 C14 113.3(3) . . ?
C16 C15 C14 119.8(4) . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 O18 121.9(4) . . ?
C16 C17 O18 116.3(4) . . ?
C17 C18 C13 118.8(4) . . ?
C17 C18 H18 121.6 . . ?
C13 C18 H18 119.6 . . ?
O12 C19 C20 110.2(3) . . ?
O12 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O12 C19 H19B 109.0 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
O10 C20 O11 125.9(4) . . ?
O10 C20 C19 122.4(4) . . ?
O11 C20 C19 111.5(3) . . ?
O15 C21 C22 111.3(3) . . ?
O15 C21 H21A 109.9 . . ?
C22 C21 H21A 109.2 . . ?
O15 C21 H21B 109.4 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 108.4 . . ?
O14 C22 O13 118.6(3) . . ?
O14 C22 C21 122.0(4) . . ?
O13 C22 C21 119.4(4) . . ?
O18 C23 C24 105.4(3) . . ?
O18 C23 H23A 111.1 . . ?
C24 C23 H23A 111.6 . . ?
O18 C23 H23B 110.1 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.6 . . ?
O17 C24 O16 129.6(3) . . ?
O17 C24 C23 121.3(3) . . ?
O16 C24 C23 109.0(3) . . ?
C26 C25 N1 122.1(4) . . ?
C26 C25 H25 119.2 . . ?
N1 C25 H25 118.7 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 118.6(3) . . ?
C26 C27 H27 121.5 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 N1 118.7(4) . . ?
C28 C29 H29 120.9 . . ?
N1 C29 H29 120.3 . . ?
C32' C30 C31 120(2) . . ?
N2 C30 C31 114.9(17) . . ?
C32' C30 C31' 132(2) . . ?
N2 C30 C31' 126.6(17) . . ?
C32' C30 H30 116.7 . . ?
N2 C30 H30 122.1 . . ?
C31 C30 H30 122.9 . . ?
C31' C30 H30 111.1 . . ?
C32' C30 H30' 125.4 . . ?
N2 C30 H30' 130.7 . . ?
C31 C30 H30' 114.2 . . ?
C31' C30 H30' 102.5 . . ?
C30' C31 N2' 136.6(8) . . ?
C30' C31 C32 136.9(8) . . ?
N2' C31 C30 129.8(8) . . ?
C32 C31 C30 130.2(9) . . ?
C30' C31 H31 110.3 . . ?
N2' C31 H31 113.1 . . ?
C32 C31 H31 112.7 . . ?
C30 C31 H31 117.1 . . ?
C30' C31 H31' 109.2 . . ?
N2' C31 H31' 114.2 . . ?
C32 C31 H31' 113.9 . . ?
C30 C31 H31' 115.9 . . ?
C31 C32 C33 112.3(8) . . ?
C31 C32 C33' 111.5(7) . . ?
C33 C32 C31' 123.4(7) . . ?
C33' C32 C31' 122.7(6) . . ?
C31 C32 Cu4 136.3(7) . . ?
C33 C32 Cu4 111.0(6) . . ?
C33' C32 Cu4 111.5(5) . . ?
C31' C32 Cu4 125.4(5) . . ?
C31 C32 H32B 127.3 . . ?
C33 C32 H32B 120.4 . . ?
C33' C32 H32B 121.2 . . ?
C31' C32 H32B 116.1 . . ?
C32 C33 C34' 115.8(7) . . ?
N2' C33 C34' 113.7(5) . . ?
C32 C33 C34 126.1(8) . . ?
N2' C33 C34 124.3(7) . . ?
C32 C33 H33 119.5 . . ?
N2' C33 H33 121.6 . . ?
C34' C33 H33 124.7 . . ?
C34 C33 H33 113.3 . . ?
C32 C33 H33' 121.5 . . ?
N2' C33 H33' 123.6 . . ?
C34' C33 H33' 122.7 . . ?
C34 C33 H33' 110.9 . . ?
C33' C34 N2 108.5(16) . . ?
C33 C34 N2 107.7(16) . . ?
C33' C34 C32' 111(2) . . ?
C33 C34 C32' 111(2) . . ?
C33' C34 H34 125.7 . . ?
C33 C34 H34 126.0 . . ?
N2 C34 H34 123.7 . . ?
C32' C34 H34 121.9 . . ?
C33' C34 H34' 130.8 . . ?
C33 C34 H34' 130.4 . . ?
N2 C34 H34' 108.1 . . ?
C32' C34 H34' 107.9 . . ?
N3 C35 C36' 118.0(10) . . ?
C37' C35 C36' 120.8(13) . . ?
N3 C35 C36 125.0(9) . . ?
C37' C35 C36 127.8(12) . . ?
N3 C35 H35 123.2 . . ?
C37' C35 H35 120.3 . . ?
C36' C35 H35 118.8 . . ?
C36 C35 H35 111.8 . . ?
N3 C35 H35' 141.0 . . ?
C37' C35 H35' 138.2 . . ?
C36' C35 H35' 101.0 . . ?
C36 C35 H35' 94.0 . . ?
C35' C36 N3' 116.1(7) . . ?
C35' C36 C37 115.2(8) . . ?
N3' C36 C35 109.4(7) . . ?
C37 C36 C35 108.5(8) . . ?
C35' C36 H36 121.4 . . ?
N3' C36 H36 122.5 . . ?
C37 C36 H36 123.2 . . ?
C35 C36 H36 128.2 . . ?
C35' C36 H36' 127.2 . . ?
N3' C36 H36' 115.9 . . ?
C37 C36 H36' 116.4 . . ?
C35 C36 H36' 134.1 . . ?
C38 C37 C36' 124.5(7) . . ?
C36' C37 C38' 115.9(5) . . ?
C38 C37 C36 128.3(7) . . ?
C38' C37 C36 120.3(6) . . ?
C38 C37 Cu5 104.5(6) . . ?
C36' C37 Cu5 130.9(5) . . ?
C38' C37 Cu5 111.8(5) . . ?
C36 C37 Cu5 127.1(6) . . ?
C38 C37 H37A 114.0 . . ?
C36' C37 H37A 121.0 . . ?
C38' C37 H37A 122.9 . . ?
C36 C37 H37A 116.7 . . ?
C37 C38 C39 110.7(8) . . ?
N3' C38 C39 110.3(7) . . ?
C37 C38 C39' 114.8(7) . . ?
N3' C38 C39' 115.0(6) . . ?
C37 C38 H38 125.5 . . ?
N3' C38 H38 126.1 . . ?
C39 C38 H38 123.4 . . ?
C39' C38 H38 117.1 . . ?
C37 C38 H38' 134.9 . . ?
N3' C38 H38' 136.7 . . ?
C39 C38 H38' 107.1 . . ?
C39' C38 H38' 98.4 . . ?
C38' C39 N3 124.4(10) . . ?
C38' C39 C37' 125.9(13) . . ?
N3 C39 C38 125.1(9) . . ?
C37' C39 C38 126.5(13) . . ?
C38' C39 H39 114.8 . . ?
N3 C39 H39 118.1 . . ?
C37' C39 H39 116.7 . . ?
C38 C39 H39 116.6 . . ?
C38' C39 H39' 109.3 . . ?
N3 C39 H39' 117.7 . . ?
C37' C39 H39' 116.6 . . ?
C38 C39 H39' 113.9 . . ?
N4 C40 H40A 109.3 . . ?
N4 C40 H40B 110.0 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.1 . . ?
H40A C40 H40C 109.4 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 110.9 . . ?
N4 C41 H41B 109.1 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 108.4 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 141.1(4) . . ?
O19 C42 H42 109.2 . . ?
N4 C42 H42 109.7 . . ?
C31 C30' C32' 114(2) . . ?
C31' C30' C32' 127(2) . . ?
C31 C30' N2 108.9(16) . . ?
C31' C30' N2 122.2(17) . . ?
C31 C30' H30 139.8 . . ?
C31' C30' H30 126.6 . . ?
C32' C30' H30 106.4 . . ?
N2 C30' H30 111.2 . . ?
C31 C30' H30' 129.7 . . ?
C31' C30' H30' 116.5 . . ?
C32' C30' H30' 116.6 . . ?
N2 C30' H30' 121.3 . . ?
C30' C31' N2' 111.8(7) . . ?
N2' C31' C30 106.6(6) . . ?
C30' C31' C32 112.5(7) . . ?
C30 C31' C32 107.2(5) . . ?
C30' C31' H31 125.9 . . ?
N2' C31' H31 122.2 . . ?
C30 C31' H31 131.2 . . ?
C32 C31' H31 121.5 . . ?
C30' C31' H31' 123.5 . . ?
N2' C31' H31' 124.6 . . ?
C30 C31' H31' 128.8 . . ?
C32 C31' H31' 124.0 . . ?
C30 C32' C34' 113(4) . . ?
C34' C32' C30' 112(4) . . ?
C30 C32' C34 119(4) . . ?
C30' C32' C34 119(3) . . ?
C30 C32' Cu2 125(3) . . ?
C34' C32' Cu2 121(3) . . ?
C30' C32' Cu2 125(3) . . ?
C34 C32' Cu2 116(3) . . ?
C30 C32' H32A 123.3 . . ?
C34' C32' H32A 123.4 . . ?
C30' C32' H32A 123.3 . . ?
C34 C32' H32A 117.9 . . ?
C32 C33' C34' 115.8(7) . . ?
N2' C33' C34' 113.8(7) . . ?
C32 C33' C34 126.9(6) . . ?
N2' C33' C34 125.1(6) . . ?
C32 C33' H33 116.6 . . ?
N2' C33' H33 118.5 . . ?
C34' C33' H33 127.2 . . ?
C34 C33' H33 116.3 . . ?
C32 C33' H33' 118.7 . . ?
N2' C33' H33' 120.7 . . ?
C34' C33' H33' 125.4 . . ?
C34 C33' H33' 114.0 . . ?
N2 C34' C33' 126.8(19) . . ?
C32' C34' C33' 128(2) . . ?
N2 C34' C33 126.2(19) . . ?
C32' C34' C33 128(2) . . ?
N2 C34' H34 124.1 . . ?
C32' C34' H34 120.7 . . ?
C33' C34' H34 106.5 . . ?
C33 C34' H34 107.6 . . ?
N2 C34' H34' 118.5 . . ?
C32' C34' H34' 116.2 . . ?
C33' C34' H34' 114.5 . . ?
C33 C34' H34' 115.2 . . ?
C36' C35' N3 114.9(11) . . ?
C36 C35' N3 123.2(10) . . ?
C36' C35' C37' 117.2(13) . . ?
C36 C35' C37' 125.5(12) . . ?
C36' C35' H35 146.2 . . ?
C36 C35' H35 137.6 . . ?
N3 C35' H35 98.9 . . ?
C37' C35' H35 96.6 . . ?
C36' C35' H35' 126.9 . . ?
C36 C35' H35' 118.3 . . ?
N3 C35' H35' 118.3 . . ?
C37' C35' H35' 116.0 . . ?
C35' C36' N3' 129.0(9) . . ?
C35' C36' C37 128.1(8) . . ?
N3' C36' C35 120.7(7) . . ?
C37 C36' C35 119.8(7) . . ?
C35' C36' H36 108.6 . . ?
N3' C36' H36 121.8 . . ?
C37 C36' H36 123.1 . . ?
C35 C36' H36 116.8 . . ?
C35' C36' H36' 113.2 . . ?
N3' C36' H36' 117.7 . . ?
C37 C36' H36' 118.7 . . ?
C35 C36' H36' 121.4 . . ?
C35 C37' C39 117(2) . . ?
C35 C37' C39' 122(2) . . ?
C39 C37' C35' 112.6(18) . . ?
C39' C37' C35' 116.9(18) . . ?
C35 C37' Cu3 126(2) . . ?
C39 C37' Cu3 117(2) . . ?
C39' C37' Cu3 111.2(19) . . ?
C35' C37' Cu3 130.4(19) . . ?
C35 C37' H37B 119.4 . . ?
C39 C37' H37B 123.4 . . ?
C39' C37' H37B 118.5 . . ?
C35' C37' H37B 124.0 . . ?
C39 C38' C37 116.8(7) . . ?
C39' C38' C37 125.4(8) . . ?
C39 C38' N3' 115.6(7) . . ?
C39' C38' N3' 124.7(8) . . ?
C39 C38' H38 130.4 . . ?
C39' C38' H38 128.6 . . ?
C37 C38' H38 103.5 . . ?
N3' C38' H38 103.5 . . ?
C39 C38' H38' 123.7 . . ?
C39' C38' H38' 117.4 . . ?
C37 C38' H38' 117.1 . . ?
N3' C38' H38' 117.6 . . ?
C38' C39' N3 114.4(11) . . ?
C38' C39' C37' 115.8(14) . . ?
N3 C39' C38 112.8(10) . . ?
C37' C39' C38 114.2(13) . . ?
C38' C39' H39 122.9 . . ?
N3 C39' H39 115.7 . . ?
C37' C39' H39 114.3 . . ?
C38 C39' H39 118.9 . . ?
C38' C39' H39' 122.6 . . ?
N3 C39' H39' 122.6 . . ?
C37' C39' H39' 121.1 . . ?
C38 C39' H39' 122.2 . . ?
O1W Cu1 O1 89.26(11) . . ?
O1W Cu1 O16 89.77(11) . . ?
O1 Cu1 O16 173.53(11) . . ?
O1W Cu1 N1 171.10(13) . . ?
O1 Cu1 N1 92.02(11) . . ?
O16 Cu1 N1 89.92(11) . . ?
O1W Cu1 H12D 83.1 . . ?
O1 Cu1 H12D 99.2 . . ?
O16 Cu1 H12D 87.0 . . ?
N1 Cu1 H12D 88.0 . . ?
C32' Cu2 O2W 169.3(16) . . ?
C32' Cu2 O4 94.9(16) . . ?
O2W Cu2 O4 87.27(11) . . ?
C32' Cu2 O13 92.8(16) . 2_655 ?
O2W Cu2 O13 85.96(11) . 2_655 ?
O4 Cu2 O13 171.15(12) . 2_655 ?
O2W Cu2 N2 167.4(11) . . ?
O4 Cu2 N2 91.3(12) . . ?
O13 Cu2 N2 96.5(12) 2_655 . ?
O2W Cu2 H32A 170.5 . . ?
O4 Cu2 H32A 98.3 . . ?
O13 Cu2 H32A 89.2 2_655 . ?
O3W Cu3 O10 85.56(11) . . ?
O3W Cu3 O7 88.54(11) . . ?
O10 Cu3 O7 172.30(12) . . ?
O3W Cu3 C37' 169.1(9) . . ?
O10 Cu3 C37' 94.6(9) . . ?
O7 Cu3 C37' 92.2(9) . . ?
O3W Cu3 N3 169.9(6) . . ?
O10 Cu3 N3 95.0(7) . . ?
O7 Cu3 N3 91.6(7) . . ?
O3W Cu3 O12 93.37(11) . . ?
O10 Cu3 O12 73.83(10) . . ?
O7 Cu3 O12 101.64(11) . . ?
C37' Cu3 O12 97.1(8) . . ?
N3 Cu3 O12 96.4(5) . . ?
O3W Cu3 H37B 161.8 . . ?
O10 Cu3 H37B 91.9 . . ?
O7 Cu3 H37B 95.3 . . ?
O12 Cu3 H37B 103.3 . . ?
C32 Cu4 O2W 178.1(3) . 1_556 ?
N2' Cu4 O2W 177.2(2) . 1_556 ?
C32 Cu4 O8 102.4(3) . 4_766 ?
N2' Cu4 O8 102.0(2) . 4_766 ?
O2W Cu4 O8 76.17(10) 1_556 4_766 ?
C32 Cu4 O11 108.8(2) . 5_666 ?
N2' Cu4 O11 109.3(2) . 5_666 ?
O2W Cu4 O11 72.74(10) 1_556 5_666 ?
O8 Cu4 O11 148.05(10) 4_766 5_666 ?
O2W Cu4 H32B 166.4 1_556 . ?
O8 Cu4 H32B 98.8 4_766 . ?
O11 Cu4 H32B 113.1 5_666 . ?
O3W Cu5 C37 158.0(2) 1_556 . ?
O3W Cu5 N3' 156.2(2) 1_556 . ?
O3W Cu5 O14 79.05(11) 1_556 5_666 ?
C37 Cu5 O14 104.1(2) . 5_666 ?
N3' Cu5 O14 103.83(18) . 5_666 ?
O3W Cu5 O5 81.06(10) 1_556 6_546 ?
C37 Cu5 O5 94.4(2) . 6_546 ?
N3' Cu5 O5 94.42(18) . 6_546 ?
O14 Cu5 O5 160.12(10) 5_666 6_546 ?
O3W Cu5 H37A 148.2 1_556 . ?
O14 Cu5 H37A 106.8 5_666 . ?
O5 Cu5 H37A 90.3 6_546 . ?
C25 N1 C29 119.0(2) . . ?
C25 N1 Cu1 119.93(18) . . ?
C29 N1 Cu1 120.87(18) . . ?
C34' N2 C30 121(3) . . ?
C30 N2 C34 125(2) . . ?
C34' N2 C30' 120(3) . . ?
C34 N2 C30' 125(2) . . ?
C34' N2 Cu2 122(3) . . ?
C30 N2 Cu2 118(3) . . ?
C34 N2 Cu2 116(2) . . ?
C30' N2 Cu2 118(2) . . ?
C34' N2 H32A 125.2 . . ?
C30 N2 H32A 113.6 . . ?
C34 N2 H32A 118.0 . . ?
C30' N2 H32A 114.4 . . ?
C35 N3 C39 121.3(15) . . ?
C35 N3 C39' 125.9(15) . . ?
C39 N3 C35' 116.3(14) . . ?
C39' N3 C35' 120.7(13) . . ?
C35 N3 Cu3 122.3(14) . . ?
C39 N3 Cu3 116.4(14) . . ?
C39' N3 Cu3 110.6(13) . . ?
C35' N3 Cu3 127.4(14) . . ?
C35 N3 H37B 115.2 . . ?
C39 N3 H37B 123.2 . . ?
C39' N3 H37B 118.5 . . ?
C35' N3 H37B 120.4 . . ?
C41 N4 C42 127.0(2) . . ?
C41 N4 C40 117.0(2) . . ?
C42 N4 C40 116.0(2) . . ?
C31 N2' C33 114.6(5) . . ?
C31 N2' C33' 113.7(5) . . ?
C33 N2' C31' 126.1(5) . . ?
C33' N2' C31' 125.3(6) . . ?
C31 N2' Cu4 136.5(4) . . ?
C33 N2' Cu4 108.0(4) . . ?
C33' N2' Cu4 108.6(5) . . ?
C31' N2' Cu4 125.4(5) . . ?
C31 N2' H32B 128.9 . . ?
C33 N2' H32B 116.5 . . ?
C33' N2' H32B 117.3 . . ?
C31' N2' H32B 117.4 . . ?
C36' N3' C38 124.3(6) . . ?
C38 N3' C36 128.5(5) . . ?
C36' N3' C38' 115.0(7) . . ?
C36 N3' C38' 119.9(5) . . ?
C36' N3' Cu5 132.0(6) . . ?
C38 N3' Cu5 102.9(3) . . ?
C36 N3' Cu5 128.4(4) . . ?
C38' N3' Cu5 109.6(5) . . ?
C36' N3' H37A 123.9 . . ?
C38 N3' H37A 111.8 . . ?
C36 N3' H37A 119.7 . . ?
C38' N3' H37A 119.5 . . ?
C8 O1 Cu1 128.3(2) . . ?
C1 O3 C7 116.7(2) . . ?
C10 O4 Cu2 121.26(17) . . ?
C10 O5 Cu5 120.89(19) . 5_666 ?
C3 O6 C9 118.7(2) . . ?
C12 O7 Cu3 117.97(19) . . ?
C12 O8 Cu4 121.15(18) . 4_766 ?
C5 O9 C11 116.8(2) . . ?
C20 O10 Cu3 124.8(2) . . ?
C20 O11 Cu4 107.1(2) . 6_546 ?
C13 O12 C19 120.2(2) . . ?
C13 O12 Cu3 131.18(18) . . ?
C19 O12 Cu3 108.33(17) . . ?
C22 O13 Cu2 128.2(2) . 3_665 ?
C22 O14 Cu5 125.84(19) . 6_546 ?
C15 O15 C21 117.3(2) . . ?
C24 O16 Cu1 116.17(18) . . ?
C23 O18 C17 118.0(2) . . ?
Cu1 O1W H1WA 108.3 . . ?
Cu1 O1W H1WB 113.3 . . ?
H1WA O1W H1WB 106.4 . . ?
Cu2 O2W Cu4 175.09(16) . 1_554 ?
Cu2 O2W H2WA 109.6 . . ?
Cu4 O2W H2WA 66.2 1_554 . ?
Cu2 O2W H2WB 109.3 . . ?
Cu4 O2W H2WB 70.6 1_554 . ?
H2WA O2W H2WB 109.5 . . ?
Cu5 O3W Cu3 166.49(17) 1_554 . ?
Cu5 O3W H3WB 64.4 1_554 . ?
Cu3 O3W H3WB 109.3 . . ?
Cu5 O3W H3WC 64.4 1_554 . ?
Cu3 O3W H3WC 109.3 . . ?
H3WB O3W H3WC 109.5 . . ?
O4W O4W H4WD 81.3 4_556 . ?
H4WD O4W H4WB 109.5 . . ?
H5WA O5W H5WB 109.5 . . ?
H6WA O6W H6WB 109.8 . . ?
H7WA O7W H7WB 109.5 . . ?
H8WD O8W H8WA 109.5 . . ?
H9D O9W H9C 109.5 . . ?
H10D O10W H10A 109.5 . . ?
H11C O11W H11D 109.5 . . ?
H12D O12W H12B 109.5 . . ?
H13A O13W H13B 109.5 . . ?
H14B O14W H14C 111.9 . . ?
H15D O15W H15A 109.5 . . ?
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
C1 O3 1.379(5) . ?
C1 C6 1.404(5) . ?
C1 C2 1.404(6) . ?
C2 C3 1.348(6) . ?
C2 H2 0.9301 . ?
C3 O6 1.364(4) . ?
C3 C4 1.411(5) . ?
C4 C5 1.371(6) . ?
C4 H4 0.9302 . ?
C5 C6 1.336(5) . ?
C5 O9 1.400(4) . ?
C6 H6 0.9301 . ?
C7 O3 1.396(4) . ?
C7 C8 1.490(6) . ?
C7 H7A 0.9701 . ?
C7 H7B 0.9700 . ?
C8 O2 1.249(4) . ?
C8 O1 1.264(4) . ?
C9 O6 1.371(4) . ?
C9 C10 1.517(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O5 1.199(4) . ?
C10 O4 1.330(4) . ?
C11 O9 1.430(4) . ?
C11 C12 1.479(5) . ?
C11 H11A 0.9702 . ?
C11 H11B 0.9700 . ?
C12 O8 1.213(4) . ?
C12 O7 1.295(4) . ?
C13 O12 1.372(5) . ?
C13 C14 1.383(6) . ?
C13 C18 1.393(6) . ?
C14 C15 1.426(6) . ?
C14 H14 0.9299 . ?
C15 O15 1.322(4) . ?
C15 C16 1.390(6) . ?
C16 C17 1.361(6) . ?
C16 H16 0.9299 . ?
C17 C18 1.360(6) . ?
C17 O18 1.396(4) . ?
C18 H18 0.9300 . ?
C19 O12 1.420(4) . ?
C19 C20 1.481(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9702 . ?
C20 O10 1.218(4) . ?
C20 O11 1.259(4) . ?
C21 O15 1.409(4) . ?
C21 C22 1.468(5) . ?
C21 H21A 0.9699 . ?
C21 H21B 0.9700 . ?
C22 O14 1.190(5) . ?
C22 O13 1.287(4) . ?
C23 O18 1.384(4) . ?
C23 C24 1.551(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9699 . ?
C24 O17 1.155(4) . ?
C24 O16 1.273(4) . ?
C25 C26 1.357(5) . ?
C25 N1 1.367(4) . ?
C25 H25 0.9301 . ?
C26 C27 1.378(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.412(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9300 . ?
C29 N1 1.423(4) . ?
C29 H29 0.9348 . ?
C30 C32' 1.29(5) . ?
C30 N2 1.30(4) . ?
C30 C31 1.326(11) . ?
C30 C31' 1.483(8) . ?
C30 H30 0.9300 . ?
C30 H30' 1.0168 . ?
C31 C30' 1.246(8) . ?
C31 N2' 1.277(9) . ?
C31 C32 1.325(12) . ?
C31 H31 0.9301 . ?
C31 H31' 1.2571 . ?
C32 C33 1.349(11) . ?
C32 C33' 1.377(8) . ?
C32 C31' 1.503(8) . ?
C32 Cu4 1.896(8) . ?
C32 H32B 0.9600 . ?
C33 N2' 1.361(8) . ?
C33 C34' 1.433(8) . ?
C33 C34 1.448(10) . ?
C33 H33 0.9299 . ?
C33 H33' 0.9286 . ?
C34 C33' 1.410(8) . ?
C34 N2 1.45(4) . ?
C34 C32' 1.55(5) . ?
C34 H34 0.9301 . ?
C34 H34' 0.7468 . ?
C35 N3 1.21(2) . ?
C35 C37' 1.22(4) . ?
C35 C36' 1.523(8) . ?
C35 C36 1.555(10) . ?
C35 H35 0.9293 . ?
C35 H35' 1.0200 . ?
C36 C35' 1.294(8) . ?
C36 N3' 1.464(9) . ?
C36 C37 1.495(12) . ?
C36 H36 0.9300 . ?
C36 H36' 0.7656 . ?
C37 C38 1.320(11) . ?
C37 C36' 1.335(8) . ?
C37 C38' 1.445(8) . ?
C37 Cu5 2.138(7) . ?
C37 H37A 0.9602 . ?
C38 N3' 1.349(7) . ?
C38 C39 1.518(10) . ?
C38 C39' 1.586(7) . ?
C38 H38 0.9296 . ?
C38 H38' 0.8867 . ?
C39 C38' 1.297(7) . ?
C39 N3 1.34(2) . ?
C39 C37' 1.39(3) . ?
C39 H39 0.9299 . ?
C39 H39' 1.1231 . ?
C40 N4 1.459(4) . ?
C40 H40A 0.9603 . ?
C40 H40B 0.9601 . ?
C40 H40C 0.9602 . ?
C41 N4 1.379(4) . ?
C41 H41A 0.9601 . ?
C41 H41B 0.9602 . ?
C41 H41C 0.9599 . ?
C42 O19 1.234(4) . ?
C42 N4 1.380(5) . ?
C42 H42 0.9301 . ?
C30' C31' 1.373(10) . ?
C30' C32' 1.46(5) . ?
C30' N2 1.47(4) . ?
C30' H30 0.8687 . ?
C30' H30' 0.9299 . ?
C31' N2' 1.457(10) . ?
C31' H31 0.6044 . ?
C31' H31' 0.9302 . ?
C32' C34' 1.31(6) . ?
C32' Cu2 1.94(5) . ?
C32' H32A 0.9601 . ?
C33' N2' 1.390(10) . ?
C33' C34' 1.405(10) . ?
C33' H33 0.9343 . ?
C33' H33' 0.9299 . ?
C34' N2 1.19(4) . ?
C34' H34 1.2033 . ?
C34' H34' 0.9300 . ?
C35' C36' 1.286(10) . ?
C35' N3 1.50(2) . ?
C35' C37' 1.51(4) . ?
C35' H35 0.9409 . ?
C35' H35' 0.9299 . ?
C36' N3' 1.308(9) . ?
C36' H36 1.1082 . ?
C36' H36' 0.9300 . ?
C37' C39' 1.51(3) . ?
C37' Cu3 1.99(3) . ?
C37' H37B 0.9600 . ?
C38' C39' 1.313(10) . ?
C38' N3' 1.484(9) . ?
C38' H38 1.0960 . ?
C38' H38' 0.9299 . ?
C39' N3 1.46(2) . ?
C39' H39 0.8173 . ?
C39' H39' 0.9300 . ?
Cu1 O1W 1.920(3) . ?
Cu1 O1 1.921(3) . ?
Cu1 O16 1.960(3) . ?
Cu1 N1 1.999(3) . ?
Cu1 H12D 2.0527 . ?
Cu2 O2W 1.988(2) . ?
Cu2 O4 1.990(3) . ?
Cu2 O13 2.025(3) 2_655 ?
Cu2 N2 2.03(4) . ?
Cu2 H32A 0.9815 . ?
Cu3 O3W 1.937(3) . ?
Cu3 O10 1.959(3) . ?
Cu3 O7 1.980(3) . ?
Cu3 N3 2.04(2) . ?
Cu3 O12 2.401(3) . ?
Cu3 H37B 1.0486 . ?
Cu4 N2' 1.939(6) . ?
Cu4 O2W 2.102(2) 1_556 ?
Cu4 O8 2.174(3) 4_766 ?
Cu4 O11 2.292(3) 5_666 ?
Cu4 H32B 0.9794 . ?
Cu5 O3W 1.922(3) 1_556 ?
Cu5 N3' 2.149(6) . ?
Cu5 O14 2.233(3) 5_666 ?
Cu5 O5 2.257(3) 6_546 ?
Cu5 H37A 1.2200 . ?
N2 H32A 1.0688 . ?
N3 H37B 1.0164 . ?
N2' H32B 0.9959 . ?
N3' H37A 0.9578 . ?
O5 Cu5 2.257(3) 5_666 ?
O8 Cu4 2.174(3) 4_766 ?
O11 Cu4 2.292(3) 6_546 ?
O13 Cu2 2.025(3) 3_665 ?
O14 Cu5 2.233(3) 6_546 ?
O1W H1WA 0.9044 . ?
O1W H1WB 0.8281 . ?
O2W Cu4 2.102(2) 1_554 ?
O2W H2WA 0.8502 . ?
O2W H2WB 0.8499 . ?
O3W Cu5 1.922(3) 1_554 ?
O3W H3WB 0.8500 . ?
O3W H3WC 0.8495 . ?
O4W O4W 1.063(7) 4_556 ?
O4W H4WD 0.8499 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8500 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8501 . ?
O7W H7WA 0.8501 . ?
O7W H7WB 0.8501 . ?
O8W H8WD 0.8500 . ?
O8W H8WA 0.8501 . ?
O9W H9D 0.8501 . ?
O9W H9C 0.8499 . ?
O10W H10D 0.8499 . ?
O10W H10A 0.8499 . ?
O11W H11C 0.8501 . ?
O11W H11D 0.8500 . ?
O12W H12D 0.8500 . ?
O12W H12B 0.8499 . ?
O13W H13A 0.8500 . ?
O13W H13B 0.8499 . ?
O14W H14B 0.8240 . ?
O14W H14C 0.8545 . ?
O15W H15D 0.8500 . ?
O15W H15A 0.8498 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14W H14B O7W 0.82 2.49 3.226(3) 149.3 .
O15W H15A O1 0.85 2.15 2.843(4) 139.0 1_455
O15W H15D O1W 0.85 2.41 3.129(4) 142.3 5_565
O14W H14C O13W 0.85 2.09 2.782(4) 138.0 2_656
O8W H8WA O12W 0.85 2.36 3.153(2) 155.8 6
O8W H8WA O15W 0.85 2.22 2.689(2) 114.4 2_665
O5W H5WB O13W 0.85 1.95 2.684(3) 144.0 2_655
O11W H11C O8 0.85 1.65 2.266(4) 126.8 2_655
O2W H2WB O9 0.85 2.47 2.994(4) 120.7 4_765
O2W H2WA O8 0.85 1.82 2.638(3) 159.6 4_765
O1W H1WB O2 0.83 1.98 2.631(4) 135.3 6_545
O3W H3WB O5 0.85 1.91 2.728(4) 161.2 6_545
O8W H8WA O15W 0.85 2.22 2.689(2) 115.1 6_665
O3W H3WC O14 0.85 2.02 2.655(4) 130.5 5_665
O2W H2WB O11 0.85 2.18 2.610(4) 111.3 5_665
O1W H1WA O18 0.90 2.30 3.102(4) 147.3 5_665
O12W H12D O17 0.85 2.02 2.634(4) 128.4 .
O5W H5WA O11W 0.85 2.06 2.647(3) 125.4 .
O5W H5WA O13W 0.85 1.91 2.684(3) 150.7 .
O1W H1WB O17 0.83 2.60 3.091(3) 119.6 .
