#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179117 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307926.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_4307926
loop_
_publ_author_name
'Angelina Prokofieva'
'Alexander I. Prikhod'ko'
'Eva Anna Enyedy'
'Etelka Farkas'
'Walter Maringgele'
'Serhiy Demeshko'
'Sebastian Dechert'
'Franc Meyer'
_publ_contact_author_address
; Institut für Anorganische Chemie
  Georg August Universität Göttingen
  Tammannstraße 4
  D-37077 Göttingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
Oligonuclear Copper Complexes of a Bioinspired Pyrazolate-Bridging
Ligand: Synthesis, Structures, and Equilibria in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4298
_journal_page_last               4307
_journal_paper_doi               10.1021/ic062434m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C27 H40 Cu2 N12 O2 2+, 2(N O3 -), 2 (C H4 O)'
_chemical_formula_sum            'C29 H48 Cu2 N14 O10'
_chemical_formula_weight         879.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.663(3)
_cell_angle_beta                 99.134(3)
_cell_angle_gamma                100.299(3)
_cell_formula_units_Z            4
_cell_length_a                   11.1984(4)
_cell_length_b                   14.9118(6)
_cell_length_c                   24.3582(9)
_cell_measurement_reflns_used    57759
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      1.43
_cell_volume                     3838.4(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57759
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.8059
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         13096
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0520
_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)+(0.0745P)²+4.5812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                9972
_reflns_number_total             13096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062434msi20061219_032313_3.cif
_cod_data_source_block           1b
_cod_database_code               4307926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59957(5) 0.55410(4) 0.67932(2) 0.03049(13) Uani 1 1 d . . .
Cu2 Cu 0.60306(4) 0.50821(4) 0.84872(2) 0.02807(13) Uani 1 1 d . . .
Cu11 Cu 0.73639(5) 0.06524(4) 0.70252(2) 0.03380(14) Uani 1 1 d . . .
Cu12 Cu 0.54291(5) -0.01959(4) 0.83235(3) 0.03961(15) Uani 1 1 d . . .
N1 N 0.7027(3) 0.6094(2) 0.75735(15) 0.0296(8) Uani 1 1 d . . .
N2 N 0.7068(3) 0.5922(2) 0.81042(14) 0.0278(7) Uani 1 1 d . . .
N3 N 0.6937(3) 0.6840(2) 0.66825(15) 0.0316(8) Uani 1 1 d . . .
N4 N 0.4453(3) 0.6178(2) 0.66235(15) 0.0323(8) Uani 1 1 d . . .
N5 N 0.3914(4) 0.7509(3) 0.65563(16) 0.0371(9) Uani 1 1 d . . .
N6 N 0.6279(3) 0.5070(3) 0.59892(16) 0.0342(8) Uani 1 1 d . . .
N7 N 0.6849(4) 0.5448(3) 0.52251(16) 0.0406(9) Uani 1 1 d . . .
N8 N 0.7652(3) 0.5547(2) 0.91314(14) 0.0293(8) Uani 1 1 d . . .
N9 N 0.5308(3) 0.5697(3) 0.91537(16) 0.0343(8) Uani 1 1 d . . .
N11 N 0.6509(3) 0.3801(3) 0.84941(15) 0.0313(8) Uani 1 1 d . . .
N12 N 0.7928(3) 0.3081(3) 0.88183(16) 0.0352(8) Uani 1 1 d . . .
N10 N 0.5580(4) 0.6247(3) 1.00890(16) 0.0391(9) Uani 1 1 d . . .
N101 N 0.5688(3) 0.0606(3) 0.72382(15) 0.0322(8) Uani 1 1 d . . .
N102 N 0.5145(3) 0.0471(2) 0.76882(15) 0.0321(8) Uani 1 1 d . . .
N103 N 0.6620(3) 0.1426(3) 0.64730(15) 0.0345(8) Uani 1 1 d . . .
N104 N 0.7878(3) 0.0042(3) 0.63166(17) 0.0391(9) Uani 1 1 d . . .
N105 N 0.7843(4) -0.0097(3) 0.53966(16) 0.0444(10) Uani 1 1 d . . .
N106 N 0.8609(3) 0.1998(3) 0.73708(16) 0.0361(8) Uani 1 1 d . . .
N107 N 0.8812(4) 0.3519(3) 0.74397(16) 0.0381(9) Uani 1 1 d . . .
N108 N 0.3534(3) -0.0175(3) 0.83160(16) 0.0334(8) Uani 1 1 d . . .
N109 N 0.4702(4) -0.1614(3) 0.81981(16) 0.0375(9) Uani 1 1 d . . .
N110 N 0.3022(4) -0.2759(3) 0.78838(17) 0.0444(10) Uani 1 1 d . . .
N111 N 0.5602(4) 0.0535(3) 0.91548(17) 0.0412(9) Uani 1 1 d . . .
N112 N 0.4667(4) 0.1085(3) 0.98359(17) 0.0425(9) Uani 1 1 d . . .
O1 O 0.5260(3) 0.4374(2) 0.69694(13) 0.0350(7) Uani 1 1 d . . .
O2 O 0.4597(3) 0.4717(2) 0.78783(13) 0.0333(7) Uani 1 1 d . . .
O21 O 0.7991(3) -0.0135(2) 0.74832(14) 0.0393(7) Uani 1 1 d . . .
O22 O 0.7146(3) -0.0123(4) 0.83359(18) 0.0686(13) Uani 1 1 d . . .
N30 N 0.0634(4) -0.1787(4) 0.6274(3) 0.0622(13) Uani 1 1 d . . .
O31 O 0.1191(5) -0.1171(5) 0.6075(3) 0.111(2) Uani 1 1 d . . .
O32 O -0.0049(5) -0.2502(5) 0.5948(3) 0.1019(19) Uani 1 1 d . . .
O33 O 0.0738(4) -0.1697(4) 0.6787(2) 0.0796(14) Uani 1 1 d . . .
N40 N 0.1350(4) 0.5613(3) 0.91698(16) 0.0572(13) Uani 1 1 d D . .
O41A O 0.1404(5) 0.4736(3) 0.9072(2) 0.0483(17) Uiso 0.709(12) 1 d PD A 1
O42A O 0.1399(5) 0.5998(4) 0.9671(2) 0.0521(17) Uiso 0.709(12) 1 d PD A 1
O43A O 0.1194(6) 0.5971(5) 0.8758(3) 0.0643(18) Uiso 0.709(12) 1 d PD A 1
O41B O 0.1512(16) 0.6438(8) 0.9494(6) 0.083(6) Uiso 0.291(12) 1 d PD A 2
O42B O 0.1188(10) 0.5564(9) 0.8642(3) 0.034(3) Uiso 0.291(12) 1 d PD A 2
O43B O 0.128(3) 0.4932(9) 0.9379(7) 0.138(10) Uiso 0.291(12) 1 d PD A 2
N50 N 1.1161(4) 0.1568(3) 0.9227(2) 0.0547(12) Uani 1 1 d . . .
O51 O 1.1547(4) 0.1629(4) 0.8797(2) 0.0897(17) Uani 1 1 d . . .
O52 O 1.1364(4) 0.2245(3) 0.96522(16) 0.0575(10) Uani 1 1 d . . .
O53 O 1.0614(10) 0.0825(5) 0.9235(4) 0.189(5) Uani 1 1 d . . .
N60 N 0.4781(4) 0.1820(3) 0.48801(17) 0.0436(10) Uani 1 1 d . . .
O61 O 0.4971(4) 0.1012(3) 0.47681(18) 0.0620(11) Uani 1 1 d . . .
O62 O 0.4388(4) 0.2111(3) 0.53267(16) 0.0649(11) Uani 1 1 d . . .
O63 O 0.5001(3) 0.2364(3) 0.45637(15) 0.0518(9) Uani 1 1 d . . .
C1 C 0.8712(4) 0.7072(3) 0.81575(18) 0.0306(9) Uani 1 1 d . . .
H1 H 0.9435 0.7535 0.8296 0.080 Uiso 1 1 calc R . .
C2 C 0.8009(4) 0.6779(3) 0.76050(18) 0.0306(9) Uani 1 1 d . . .
C3 C 0.8077(4) 0.6507(3) 0.84552(18) 0.0292(9) Uani 1 1 d . . .
C4 C 0.8176(4) 0.7065(3) 0.70626(19) 0.0361(10) Uani 1 1 d . . .
H4A H 0.8531 0.7732 0.7143 0.080 Uiso 1 1 calc R . .
H4B H 0.8727 0.6727 0.6881 0.080 Uiso 1 1 calc R . .
C5 C 0.6199(4) 0.7551(3) 0.6861(2) 0.0357(10) Uani 1 1 d . . .
H5A H 0.6401 0.7786 0.7274 0.080 Uiso 1 1 calc R . .
H5B H 0.6387 0.8076 0.6687 0.080 Uiso 1 1 calc R . .
C6 C 0.4861(4) 0.7085(3) 0.66703(18) 0.0323(9) Uani 1 1 d . . .
C7 C 0.3178(4) 0.6016(3) 0.64713(19) 0.0368(10) Uani 1 1 d . . .
H7 H 0.2635 0.5438 0.6407 0.080 Uiso 1 1 calc R . .
C8 C 0.2845(4) 0.6826(3) 0.6431(2) 0.0400(11) Uani 1 1 d . . .
H8 H 0.2041 0.6909 0.6336 0.080 Uiso 1 1 calc R . .
C9 C 0.4025(5) 0.8505(3) 0.6556(2) 0.0466(12) Uani 1 1 d . . .
H9A H 0.4556 0.8884 0.6905 0.080 Uiso 1 1 calc R . .
H9B H 0.3220 0.8652 0.6526 0.080 Uiso 1 1 calc R . .
H9C H 0.4372 0.8631 0.6236 0.080 Uiso 1 1 calc R . .
C10 C 0.7030(5) 0.6772(3) 0.60707(19) 0.0379(10) Uani 1 1 d . . .
H10A H 0.6449 0.7090 0.5893 0.080 Uiso 1 1 calc R . .
H10B H 0.7860 0.7069 0.6048 0.080 Uiso 1 1 calc R . .
C11 C 0.6744(4) 0.5765(3) 0.57698(18) 0.0344(10) Uani 1 1 d . . .
C12 C 0.6058(4) 0.4262(3) 0.5556(2) 0.0403(11) Uani 1 1 d . . .
H12 H 0.5722 0.3660 0.5585 0.080 Uiso 1 1 calc R . .
C13 C 0.6405(5) 0.4486(4) 0.5087(2) 0.0461(12) Uani 1 1 d . . .
H13 H 0.6356 0.4074 0.4739 0.080 Uiso 1 1 calc R . .
C14 C 0.7312(6) 0.6037(4) 0.4858(2) 0.0552(14) Uani 1 1 d . . .
H14A H 0.6835 0.6508 0.4837 0.080 Uiso 1 1 calc R . .
H14B H 0.7238 0.5655 0.4481 0.080 Uiso 1 1 calc R . .
H14C H 0.8166 0.6334 0.5015 0.080 Uiso 1 1 calc R . .
C15 C 0.8281(4) 0.6492(3) 0.90788(18) 0.0320(9) Uani 1 1 d . . .
H15A H 0.9161 0.6611 0.9237 0.080 Uiso 1 1 calc R . .
H15B H 0.7940 0.6976 0.9289 0.080 Uiso 1 1 calc R . .
C16 C 0.7309(4) 0.5604(3) 0.97011(19) 0.0359(10) Uani 1 1 d . . .
H16A H 0.7923 0.6075 0.9993 0.080 Uiso 1 1 calc R . .
H16B H 0.7260 0.5004 0.9803 0.080 Uiso 1 1 calc R . .
C17 C 0.6079(4) 0.5865(3) 0.96532(19) 0.0338(10) Uani 1 1 d . . .
C18 C 0.4262(4) 0.6007(3) 0.9273(2) 0.0404(11) Uani 1 1 d . . .
H18 H 0.3563 0.5989 0.9004 0.080 Uiso 1 1 calc R . .
C19 C 0.4422(5) 0.6342(3) 0.9847(2) 0.0431(11) Uani 1 1 d . . .
H19 H 0.3858 0.6589 1.0041 0.080 Uiso 1 1 calc R . .
C20 C 0.6153(5) 0.6518(4) 1.0699(2) 0.0524(14) Uani 1 1 d . . .
H20A H 0.6616 0.6065 1.0790 0.080 Uiso 1 1 calc R . .
H20B H 0.5519 0.6541 1.0922 0.080 Uiso 1 1 calc R . .
H20C H 0.6700 0.7124 1.0786 0.080 Uiso 1 1 calc R . .
C21 C 0.8462(4) 0.4862(3) 0.90388(19) 0.0319(9) Uani 1 1 d . . .
H21A H 0.8991 0.4876 0.9398 0.080 Uiso 1 1 calc R . .
H21B H 0.8983 0.5015 0.8774 0.080 Uiso 1 1 calc R . .
C22 C 0.7634(4) 0.3914(3) 0.87989(18) 0.0316(9) Uani 1 1 d . . .
C23 C 0.6064(4) 0.2840(3) 0.8300(2) 0.0372(10) Uani 1 1 d . . .
H23 H 0.5292 0.2548 0.8069 0.080 Uiso 1 1 calc R . .
C24 C 0.6930(4) 0.2394(3) 0.8498(2) 0.0397(11) Uani 1 1 d . . .
H24 H 0.6865 0.1749 0.8431 0.080 Uiso 1 1 calc R . .
C25 C 0.9070(4) 0.2921(4) 0.9133(2) 0.0454(12) Uani 1 1 d . . .
H25A H 0.9774 0.3312 0.9057 0.080 Uiso 1 1 calc R . .
H25B H 0.9106 0.2275 0.9012 0.080 Uiso 1 1 calc R . .
H25C H 0.9076 0.3072 0.9536 0.080 Uiso 1 1 calc R . .
C26 C 0.4259(5) 0.3710(4) 0.6577(2) 0.0505(13) Uani 1 1 d . . .
H26A H 0.3547 0.3984 0.6528 0.080 Uiso 1 1 calc R . .
H26B H 0.4060 0.3163 0.6724 0.080 Uiso 1 1 calc R . .
H26C H 0.4494 0.3535 0.6215 0.080 Uiso 1 1 calc R . .
C27 C 0.3477(4) 0.4129(4) 0.7913(2) 0.0477(12) Uani 1 1 d . . .
H27A H 0.3634 0.3536 0.7964 0.080 Uiso 1 1 calc R . .
H27B H 0.2876 0.4033 0.7567 0.080 Uiso 1 1 calc R . .
H27C H 0.3166 0.4422 0.8233 0.080 Uiso 1 1 calc R . .
C101 C 0.3788(4) 0.0923(3) 0.7076(2) 0.0373(10) Uani 1 1 d . . .
H101 H 0.3086 0.1095 0.6909 0.080 Uiso 1 1 calc R . .
C102 C 0.4866(4) 0.0869(3) 0.68711(19) 0.0336(10) Uani 1 1 d . . .
C103 C 0.4008(4) 0.0658(3) 0.7589(2) 0.0338(10) Uani 1 1 d . . .
C104 C 0.5259(4) 0.1024(3) 0.6329(2) 0.0385(10) Uani 1 1 d . . .
H10C H 0.5074 0.0435 0.6044 0.080 Uiso 1 1 calc R . .
H10D H 0.4820 0.1454 0.6176 0.080 Uiso 1 1 calc R . .
C105 C 0.7163(5) 0.1309(4) 0.5949(2) 0.0412(11) Uani 1 1 d . . .
H10E H 0.7850 0.1832 0.5988 0.080 Uiso 1 1 calc R . .
H10F H 0.6542 0.1288 0.5617 0.080 Uiso 1 1 calc R . .
C106 C 0.7602(4) 0.0412(3) 0.5877(2) 0.0379(10) Uani 1 1 d . . .
C107 C 0.8304(5) -0.0749(4) 0.6108(2) 0.0455(12) Uani 1 1 d . . .
H107 H 0.8557 -0.1157 0.6322 0.080 Uiso 1 1 calc R . .
C108 C 0.8296(5) -0.0835(4) 0.5548(2) 0.0509(13) Uani 1 1 d . . .
H108 H 0.8547 -0.1302 0.5307 0.080 Uiso 1 1 calc R . .
C109 C 0.7610(6) 0.0068(4) 0.4822(2) 0.0581(15) Uani 1 1 d . . .
H10G H 0.6933 0.0380 0.4782 0.080 Uiso 1 1 calc R . .
H10H H 0.7405 -0.0521 0.4543 0.080 Uiso 1 1 calc R . .
H10I H 0.8339 0.0454 0.4762 0.080 Uiso 1 1 calc R . .
C110 C 0.6881(4) 0.2428(3) 0.6785(2) 0.0371(10) Uani 1 1 d . . .
H11A H 0.6237 0.2538 0.6997 0.080 Uiso 1 1 calc R . .
H11B H 0.6897 0.2826 0.6516 0.080 Uiso 1 1 calc R . .
C111 C 0.8106(4) 0.2654(3) 0.71858(19) 0.0350(10) Uani 1 1 d . . .
C112 C 0.9686(4) 0.2475(4) 0.7761(2) 0.0408(11) Uani 1 1 d . . .
H112 H 1.0235 0.2194 0.7959 0.080 Uiso 1 1 calc R . .
C113 C 0.9822(4) 0.3408(4) 0.7809(2) 0.0433(11) Uani 1 1 d . . .
H113 H 1.0464 0.3881 0.8043 0.080 Uiso 1 1 calc R . .
C114 C 0.8533(5) 0.4406(4) 0.7354(2) 0.0520(13) Uani 1 1 d . . .
H11C H 0.8709 0.4498 0.6994 0.080 Uiso 1 1 calc R . .
H11D H 0.9033 0.4912 0.7658 0.080 Uiso 1 1 calc R . .
H11E H 0.7672 0.4392 0.7354 0.080 Uiso 1 1 calc R . .
C115 C 0.3281(4) 0.0612(3) 0.8054(2) 0.0387(10) Uani 1 1 d . . .
H11F H 0.3524 0.1200 0.8342 0.080 Uiso 1 1 calc R . .
H11G H 0.2403 0.0508 0.7895 0.080 Uiso 1 1 calc R . .
C116 C 0.2756(4) -0.1080(3) 0.7962(2) 0.0379(10) Uani 1 1 d . . .
H11H H 0.2563 -0.1050 0.7565 0.080 Uiso 1 1 calc R . .
H11I H 0.1985 -0.1222 0.8093 0.080 Uiso 1 1 calc R . .
C117 C 0.3480(5) -0.1821(3) 0.8022(2) 0.0394(11) Uani 1 1 d . . .
C118 C 0.5050(5) -0.2469(4) 0.8172(2) 0.0458(12) Uani 1 1 d . . .
H118 H 0.5854 -0.2549 0.8271 0.080 Uiso 1 1 calc R . .
C119 C 0.4016(6) -0.3171(4) 0.7976(2) 0.0502(13) Uani 1 1 d . . .
H119 H 0.3987 -0.3811 0.7916 0.080 Uiso 1 1 calc R . .
C120 C 0.1722(5) -0.3243(4) 0.7670(2) 0.0526(14) Uani 1 1 d . . .
H12A H 0.1294 -0.3208 0.7983 0.080 Uiso 1 1 calc R . .
H12B H 0.1676 -0.3888 0.7494 0.080 Uiso 1 1 calc R . .
H12C H 0.1344 -0.2949 0.7393 0.080 Uiso 1 1 calc R . .
C121 C 0.3340(4) -0.0023(3) 0.8917(2) 0.0389(10) Uani 1 1 d . . .
H12D H 0.2673 0.0304 0.8958 0.080 Uiso 1 1 calc R . .
H12E H 0.3120 -0.0622 0.9015 0.080 Uiso 1 1 calc R . .
C122 C 0.4512(4) 0.0544(3) 0.9299(2) 0.0385(10) Uani 1 1 d . . .
C123 C 0.6488(5) 0.1093(4) 0.9609(2) 0.0492(13) Uani 1 1 d . . .
H123 H 0.7339 0.1218 0.9625 0.080 Uiso 1 1 calc R . .
C124 C 0.5914(5) 0.1431(4) 1.0031(2) 0.0504(13) Uani 1 1 d . . .
H124 H 0.6296 0.1825 1.0387 0.080 Uiso 1 1 calc R . .
C125 C 0.3708(6) 0.1294(4) 1.0147(2) 0.0550(14) Uani 1 1 d . . .
H12F H 0.3427 0.1824 1.0049 0.080 Uiso 1 1 calc R . .
H12G H 0.4036 0.1435 1.0551 0.080 Uiso 1 1 calc R . .
H12H H 0.3025 0.0760 1.0046 0.080 Uiso 1 1 calc R . .
C126 C 0.9319(4) -0.0022(4) 0.7631(2) 0.0458(12) Uani 1 1 d . . .
H12I H 0.9690 0.0197 0.7339 0.080 Uiso 1 1 calc R . .
H12J H 0.9513 -0.0615 0.7659 0.080 Uiso 1 1 calc R . .
H12K H 0.9636 0.0425 0.7991 0.080 Uiso 1 1 calc R . .
C127 C 0.7826(5) -0.0572(5) 0.8702(3) 0.0656(17) Uani 1 1 d . . .
H12L H 0.7683 -0.0391 0.9083 0.080 Uiso 1 1 calc R . .
H12M H 0.8694 -0.0387 0.8705 0.080 Uiso 1 1 calc R . .
H12N H 0.7559 -0.1240 0.8563 0.080 Uiso 1 1 calc R . .
C71A C 0.0901(12) 0.2089(9) 0.6320(6) 0.128(5) Uiso 0.844(9) 1 d PD B 3
H71A H 0.1743 0.2118 0.6276 0.080 Uiso 0.844(9) 1 calc PR B 3
H71B H 0.0389 0.1505 0.6092 0.080 Uiso 0.844(9) 1 calc PR B 3
H71C H 0.0860 0.2133 0.6715 0.080 Uiso 0.844(9) 1 calc PR B 3
O71A O 0.0470(13) 0.2852(9) 0.6139(6) 0.214(6) Uiso 0.844(9) 1 d PD B 3
H71D H 0.1017 0.3158 0.6022 0.080 Uiso 0.844(9) 1 calc PR B 3
C71B C 0.079(2) 0.115(2) 0.6193(14) 0.044(8) Uiso 0.156(9) 1 d PD B 4
H71E H 0.0952 0.0675 0.6388 0.080 Uiso 0.156(9) 1 calc PR B 4
H71F H 0.0322 0.0866 0.5813 0.080 Uiso 0.156(9) 1 calc PR B 4
H71G H 0.0332 0.1540 0.6399 0.080 Uiso 0.156(9) 1 calc PR B 4
O71B O 0.1929(17) 0.1712(15) 0.6162(9) 0.043(7) Uiso 0.156(9) 1 d PD B 4
H71H H 0.1867 0.2260 0.6201 0.080 Uiso 0.156(9) 1 calc PR B 4
C72A C -0.0089(10) 0.4935(9) 0.6051(5) 0.085(3) Uiso 0.683(10) 1 d PD C 5
H72A H -0.0948 0.4831 0.6077 0.080 Uiso 0.683(10) 1 calc PR C 5
H72B H -0.0006 0.4582 0.5689 0.080 Uiso 0.683(10) 1 calc PR C 5
H72C H 0.0227 0.5591 0.6087 0.080 Uiso 0.683(10) 1 calc PR C 5
O72A O 0.0581(8) 0.4643(7) 0.6492(4) 0.111(3) Uiso 0.683(10) 1 d PD C 5
H72D H 0.0630 0.4097 0.6377 0.080 Uiso 0.683(10) 1 calc PR C 5
C72B C -0.017(3) 0.525(2) 0.5716(10) 0.104(9) Uiso 0.317(10) 1 d PD C 6
H72E H -0.0178 0.5570 0.5413 0.080 Uiso 0.317(10) 1 calc PR C 6
H72F H -0.0885 0.4738 0.5623 0.080 Uiso 0.317(10) 1 calc PR C 6
H72G H 0.0567 0.5002 0.5763 0.080 Uiso 0.317(10) 1 calc PR C 6
O72B O -0.0192(17) 0.5875(14) 0.6232(8) 0.108(7) Uiso 0.317(10) 1 d PD C 6
H72H H -0.0293 0.6377 0.6165 0.080 Uiso 0.317(10) 1 calc PR C 6
C73A C 0.0778(9) -0.1471(7) 0.9389(4) 0.085(3) Uiso 0.775(8) 1 d PD D 7
H73A H 0.0814 -0.1665 0.9742 0.080 Uiso 0.775(8) 1 calc PR D 7
H73B H -0.0069 -0.1599 0.9191 0.080 Uiso 0.775(8) 1 calc PR D 7
H73C H 0.1126 -0.0811 0.9467 0.080 Uiso 0.775(8) 1 calc PR D 7
O73A O 0.1507(5) -0.2003(4) 0.9021(2) 0.0570(15) Uiso 0.775(8) 1 d PD D 7
H73D H 0.1601 -0.2474 0.9132 0.080 Uiso 0.775(8) 1 calc PR D 7
C73B C 0.034(2) -0.0641(13) 0.9678(10) 0.048(6) Uiso 0.225(8) 1 d PD D 8
H73E H 0.0872 -0.0123 0.9965 0.080 Uiso 0.225(8) 1 calc PR D 8
H73F H -0.0504 -0.0587 0.9657 0.080 Uiso 0.225(8) 1 calc PR D 8
H73G H 0.0564 -0.0634 0.9314 0.080 Uiso 0.225(8) 1 calc PR D 8
O73B O 0.0481(15) -0.1478(11) 0.9822(8) 0.052(5) Uiso 0.225(8) 1 d PD D 8
H73H H -0.0033 -0.1628 1.0011 0.080 Uiso 0.225(8) 1 calc PR D 8
C74 C 0.8215(7) 0.2784(5) 0.5017(3) 0.080(2) Uani 1 1 d . . .
H74A H 0.8008 0.3046 0.5374 0.080 Uiso 1 1 calc R . .
H74B H 0.7519 0.2317 0.4783 0.080 Uiso 1 1 calc R . .
H74C H 0.8421 0.3272 0.4822 0.080 Uiso 1 1 calc R . .
O74 O 0.9233(6) 0.2371(5) 0.5121(2) 0.111(2) Uani 1 1 d . . .
H74 H 0.9547 0.2298 0.4838 0.080 Uiso 1 1 calc R . .
H1A H 0.482(6) 0.451(5) 0.739(3) 0.080 Uiso 1 1 d . . .
H1B H 0.765(6) -0.019(5) 0.785(3) 0.080 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 94.78(13) . . ?
O1 Cu1 N6 101.48(14) . . ?
N1 Cu1 N6 137.29(14) . . ?
O1 Cu1 N3 173.98(13) . . ?
N1 Cu1 N3 79.38(14) . . ?
N6 Cu1 N3 82.12(14) . . ?
O1 Cu1 N4 103.43(13) . . ?
N1 Cu1 N4 112.66(14) . . ?
N6 Cu1 N4 101.59(14) . . ?
N3 Cu1 N4 80.38(14) . . ?
O2 Cu2 N2 95.69(13) . . ?
O2 Cu2 N9 100.94(14) . . ?
N2 Cu2 N9 118.40(14) . . ?
O2 Cu2 N11 101.30(14) . . ?
N2 Cu2 N11 115.34(14) . . ?
N9 Cu2 N11 118.51(15) . . ?
O2 Cu2 N8 176.49(13) . . ?
N2 Cu2 N8 80.86(13) . . ?
N9 Cu2 N8 80.26(14) . . ?
N11 Cu2 N8 80.88(14) . . ?
O21 Cu11 N104 94.93(15) . . ?
O21 Cu11 N101 99.35(14) . . ?
N104 Cu11 N101 131.97(15) . . ?
O21 Cu11 N103 175.75(14) . . ?
N104 Cu11 N103 82.02(15) . . ?
N101 Cu11 N103 80.68(14) . . ?
O21 Cu11 N106 103.86(15) . . ?
N104 Cu11 N106 107.54(15) . . ?
N101 Cu11 N106 112.93(14) . . ?
N103 Cu11 N106 79.95(15) . . ?
O22 Cu12 N102 95.74(15) . . ?
O22 Cu12 N111 97.29(18) . . ?
N102 Cu12 N111 118.82(15) . . ?
O22 Cu12 N109 103.94(18) . . ?
N102 Cu12 N109 121.26(15) . . ?
N111 Cu12 N109 112.76(15) . . ?
O22 Cu12 N108 176.00(18) . . ?
N102 Cu12 N108 81.88(14) . . ?
N111 Cu12 N108 81.16(15) . . ?
N109 Cu12 N108 80.06(14) . . ?
C2 N1 N2 107.8(3) . . ?
C2 N1 Cu1 115.2(3) . . ?
N2 N1 Cu1 136.8(3) . . ?
C3 N2 N1 107.7(3) . . ?
C3 N2 Cu2 114.6(3) . . ?
N1 N2 Cu2 137.7(3) . . ?
C4 N3 C10 111.6(3) . . ?
C4 N3 C5 111.2(3) . . ?
C10 N3 C5 109.7(3) . . ?
C4 N3 Cu1 106.2(3) . . ?
C10 N3 Cu1 110.9(3) . . ?
C5 N3 Cu1 107.1(3) . . ?
C6 N4 C7 105.8(4) . . ?
C6 N4 Cu1 109.4(3) . . ?
C7 N4 Cu1 144.8(3) . . ?
C6 N5 C8 106.6(4) . . ?
C6 N5 C9 126.0(4) . . ?
C8 N5 C9 127.4(4) . . ?
C11 N6 C12 105.8(4) . . ?
C11 N6 Cu1 112.1(3) . . ?
C12 N6 Cu1 141.9(3) . . ?
C11 N7 C13 106.8(4) . . ?
C11 N7 C14 125.1(4) . . ?
C13 N7 C14 128.1(4) . . ?
C16 N8 C21 109.9(3) . . ?
C16 N8 C15 111.0(3) . . ?
C21 N8 C15 110.8(3) . . ?
C16 N8 Cu2 109.2(3) . . ?
C21 N8 Cu2 108.5(3) . . ?
C15 N8 Cu2 107.3(2) . . ?
C17 N9 C18 105.9(4) . . ?
C17 N9 Cu2 112.2(3) . . ?
C18 N9 Cu2 141.9(3) . . ?
C22 N11 C23 105.8(4) . . ?
C22 N11 Cu2 111.4(3) . . ?
C23 N11 Cu2 142.8(3) . . ?
C22 N12 C24 107.0(4) . . ?
C22 N12 C25 127.2(4) . . ?
C24 N12 C25 125.7(4) . . ?
C17 N10 C19 106.6(4) . . ?
C17 N10 C20 127.0(4) . . ?
C19 N10 C20 126.5(4) . . ?
C102 N101 N102 107.0(3) . . ?
C102 N101 Cu11 114.2(3) . . ?
N102 N101 Cu11 138.4(3) . . ?
C103 N102 N101 107.9(3) . . ?
C103 N102 Cu12 114.1(3) . . ?
N101 N102 Cu12 136.0(3) . . ?
C110 N103 C104 110.4(3) . . ?
C110 N103 C105 111.4(4) . . ?
C104 N103 C105 111.0(4) . . ?
C110 N103 Cu11 108.8(3) . . ?
C104 N103 Cu11 105.1(3) . . ?
C105 N103 Cu11 109.9(3) . . ?
C106 N104 C107 106.2(4) . . ?
C106 N104 Cu11 113.9(3) . . ?
C107 N104 Cu11 139.3(4) . . ?
C106 N105 C108 106.7(4) . . ?
C106 N105 C109 127.0(4) . . ?
C108 N105 C109 126.3(4) . . ?
C111 N106 C112 105.8(4) . . ?
C111 N106 Cu11 109.4(3) . . ?
C112 N106 Cu11 144.3(3) . . ?
C111 N107 C113 107.5(4) . . ?
C111 N107 C114 126.1(4) . . ?
C113 N107 C114 126.4(4) . . ?
C116 N108 C121 110.7(3) . . ?
C116 N108 C115 110.3(4) . . ?
C121 N108 C115 111.8(3) . . ?
C116 N108 Cu12 109.0(3) . . ?
C121 N108 Cu12 108.6(3) . . ?
C115 N108 Cu12 106.3(3) . . ?
C117 N109 C118 105.9(4) . . ?
C117 N109 Cu12 111.6(3) . . ?
C118 N109 Cu12 142.0(4) . . ?
C117 N110 C119 106.7(4) . . ?
C117 N110 C120 126.7(4) . . ?
C119 N110 C120 126.6(4) . . ?
C122 N111 C123 107.1(4) . . ?
C122 N111 Cu12 112.1(3) . . ?
C123 N111 Cu12 140.5(4) . . ?
C122 N112 C124 107.1(4) . . ?
C122 N112 C125 127.4(4) . . ?
C124 N112 C125 125.5(5) . . ?
C26 O1 Cu1 121.3(3) . . ?
C27 O2 Cu2 122.5(3) . . ?
C126 O21 Cu11 117.6(3) . . ?
C127 O22 Cu12 119.7(3) . . ?
O33 N30 O32 118.9(6) . . ?
O33 N30 O31 121.1(7) . . ?
O32 N30 O31 120.0(7) . . ?
O42A N40 O43A 126.0(5) . . ?
O43B N40 O42B 124.1(7) . . ?
O43B N40 O41B 119.8(7) . . ?
O42B N40 O41B 115.9(6) . . ?
O42A N40 O41A 115.8(4) . . ?
O43A N40 O41A 118.2(5) . . ?
O53 N50 O51 116.3(7) . . ?
O53 N50 O52 120.9(7) . . ?
O51 N50 O52 122.7(5) . . ?
O61 N60 O63 121.0(4) . . ?
O61 N60 O62 120.2(4) . . ?
O63 N60 O62 118.8(4) . . ?
C2 C1 C3 103.4(4) . . ?
N1 C2 C1 110.6(4) . . ?
N1 C2 C4 117.2(4) . . ?
C1 C2 C4 132.2(4) . . ?
N2 C3 C1 110.4(4) . . ?
N2 C3 C15 117.7(4) . . ?
C1 C3 C15 131.8(4) . . ?
N3 C4 C2 107.4(3) . . ?
C6 C5 N3 107.8(4) . . ?
N4 C6 N5 111.1(4) . . ?
N4 C6 C5 122.4(4) . . ?
N5 C6 C5 126.4(4) . . ?
C8 C7 N4 109.2(4) . . ?
C7 C8 N5 107.2(4) . . ?
C11 C10 N3 108.5(4) . . ?
N6 C11 N7 111.4(4) . . ?
N6 C11 C10 124.3(4) . . ?
N7 C11 C10 124.1(4) . . ?
C13 C12 N6 109.3(4) . . ?
C12 C13 N7 106.8(4) . . ?
N8 C15 C3 108.6(3) . . ?
N8 C16 C17 106.7(4) . . ?
N9 C17 N10 111.5(4) . . ?
N9 C17 C16 121.8(4) . . ?
N10 C17 C16 126.6(4) . . ?
C19 C18 N9 108.9(4) . . ?
C18 C19 N10 107.0(4) . . ?
N8 C21 C22 107.3(3) . . ?
N11 C22 N12 111.3(4) . . ?
N11 C22 C21 121.8(4) . . ?
N12 C22 C21 126.8(4) . . ?
C24 C23 N11 109.2(4) . . ?
C23 C24 N12 106.6(4) . . ?
C103 C101 C102 103.4(4) . . ?
N101 C102 C101 111.1(4) . . ?
N101 C102 C104 116.1(4) . . ?
C101 C102 C104 132.8(4) . . ?
N102 C103 C101 110.6(4) . . ?
N102 C103 C115 116.4(4) . . ?
C101 C103 C115 132.9(4) . . ?
N103 C104 C102 107.5(4) . . ?
N103 C105 C106 107.8(4) . . ?
N104 C106 N105 110.9(4) . . ?
N104 C106 C105 121.2(4) . . ?
N105 C106 C105 127.7(4) . . ?
C108 C107 N104 109.3(5) . . ?
C107 C108 N105 106.9(4) . . ?
N103 C110 C111 108.5(4) . . ?
N106 C111 N107 110.7(4) . . ?
N106 C111 C110 122.5(4) . . ?
N107 C111 C110 126.7(4) . . ?
C113 C112 N106 109.9(4) . . ?
C112 C113 N107 106.1(4) . . ?
N108 C115 C103 108.6(3) . . ?
N108 C116 C117 107.3(4) . . ?
N109 C117 N110 111.4(4) . . ?
N109 C117 C116 122.1(4) . . ?
N110 C117 C116 126.4(5) . . ?
C119 C118 N109 108.6(5) . . ?
C118 C119 N110 107.4(4) . . ?
C122 C121 N108 108.0(4) . . ?
N111 C122 N112 110.1(4) . . ?
N111 C122 C121 121.9(4) . . ?
N112 C122 C121 127.9(4) . . ?
C124 C123 N111 108.5(5) . . ?
C123 C124 N112 107.3(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 O1 1.947(3) . ?
Cu1 N1 1.989(4) . ?
Cu1 N6 2.037(4) . ?
Cu1 N3 2.123(4) . ?
Cu1 N4 2.139(4) . ?
Cu2 O2 1.918(3) . ?
Cu2 N2 2.021(3) . ?
Cu2 N9 2.052(4) . ?
Cu2 N11 2.077(4) . ?
Cu2 N8 2.109(3) . ?
Cu1 Cu2 4.3123(7) . ?
Cu11 O21 1.921(3) . ?
Cu11 N104 2.002(4) . ?
Cu11 N101 2.018(4) . ?
Cu11 N103 2.110(4) . ?
Cu11 N106 2.150(4) . ?
Cu12 O22 1.901(4) . ?
Cu12 N102 2.016(4) . ?
Cu12 N111 2.057(4) . ?
Cu12 N109 2.067(4) . ?
Cu12 N108 2.125(4) . ?
Cu11 Cu12 4.3713(8) . ?
N1 C2 1.341(5) . ?
N1 N2 1.363(5) . ?
N2 C3 1.344(5) . ?
N3 C4 1.482(6) . ?
N3 C10 1.495(5) . ?
N3 C5 1.495(6) . ?
N4 C6 1.323(6) . ?
N4 C7 1.381(6) . ?
N5 C6 1.349(6) . ?
N5 C8 1.373(6) . ?
N5 C9 1.469(6) . ?
N6 C11 1.323(6) . ?
N6 C12 1.385(6) . ?
N7 C11 1.346(6) . ?
N7 C13 1.383(6) . ?
N7 C14 1.463(6) . ?
N8 C16 1.488(5) . ?
N8 C21 1.490(5) . ?
N8 C15 1.498(5) . ?
N9 C17 1.325(6) . ?
N9 C18 1.385(6) . ?
N11 C22 1.320(6) . ?
N11 C23 1.386(6) . ?
N12 C22 1.348(6) . ?
N12 C24 1.378(6) . ?
N12 C25 1.467(6) . ?
N10 C17 1.350(5) . ?
N10 C19 1.380(7) . ?
N10 C20 1.465(6) . ?
N101 C102 1.346(6) . ?
N101 N102 1.367(5) . ?
N102 C103 1.347(6) . ?
N103 C110 1.486(6) . ?
N103 C104 1.491(6) . ?
N103 C105 1.492(6) . ?
N104 C106 1.319(6) . ?
N104 C107 1.383(6) . ?
N105 C106 1.354(6) . ?
N105 C108 1.381(7) . ?
N105 C109 1.462(7) . ?
N106 C111 1.330(6) . ?
N106 C112 1.386(6) . ?
N107 C111 1.352(6) . ?
N107 C113 1.386(6) . ?
N107 C114 1.460(6) . ?
N108 C116 1.482(6) . ?
N108 C121 1.491(6) . ?
N108 C115 1.493(6) . ?
N109 C117 1.327(6) . ?
N109 C118 1.391(6) . ?
N110 C117 1.354(6) . ?
N110 C119 1.373(7) . ?
N110 C120 1.464(7) . ?
N111 C122 1.324(6) . ?
N111 C123 1.374(6) . ?
N112 C122 1.358(6) . ?
N112 C124 1.369(7) . ?
N112 C125 1.451(7) . ?
O1 C26 1.425(6) . ?
O2 C27 1.420(6) . ?
O21 C126 1.444(6) . ?
O22 C127 1.425(7) . ?
N30 O33 1.214(7) . ?
N30 O32 1.236(7) . ?
N30 O31 1.239(7) . ?
N40 O43B 1.220(7) . ?
N40 O42A 1.228(5) . ?
N40 O43A 1.233(5) . ?
N40 O42B 1.255(6) . ?
N40 O41B 1.285(7) . ?
N40 O41A 1.295(5) . ?
N50 O53 1.172(7) . ?
N50 O51 1.209(7) . ?
N50 O52 1.250(6) . ?
N60 O61 1.245(5) . ?
N60 O63 1.246(5) . ?
N60 O62 1.263(6) . ?
C1 C2 1.387(6) . ?
C1 C3 1.393(6) . ?
C2 C4 1.496(6) . ?
C3 C15 1.505(6) . ?
C5 C6 1.490(6) . ?
C7 C8 1.343(7) . ?
C10 C11 1.485(6) . ?
C12 C13 1.348(7) . ?
C16 C17 1.490(6) . ?
C18 C19 1.358(7) . ?
C21 C22 1.491(6) . ?
C23 C24 1.352(7) . ?
C101 C103 1.383(7) . ?
C101 C102 1.387(6) . ?
C102 C104 1.504(6) . ?
C103 C115 1.501(6) . ?
C105 C106 1.494(7) . ?
C107 C108 1.343(7) . ?
C110 C111 1.492(6) . ?
C112 C113 1.352(7) . ?
C116 C117 1.499(6) . ?
C118 C119 1.361(8) . ?
C121 C122 1.484(7) . ?
C123 C124 1.356(8) . ?
C71A O71A 1.434(9) . ?
C71B O71B 1.412(10) . ?
C72A O72A 1.398(9) . ?
C72B O72B 1.414(10) . ?
C73A O73A 1.508(8) . ?
C73B O73B 1.391(10) . ?
C74 O74 1.402(8) . ?
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
O1 H1A O2 1.19(7) 1.25(7) 2.432(4) 167(6) .
O21 H1B O22 1.05(7) 1.37(7) 2.414(5) 170(6) .
