#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:42:47 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185320 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/97/7039731.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_7039731
loop_
_publ_author_name
'Valyaev, Dmitry A.'
'Uvarova, Marina A.'
'Grineva, Alina A.'
'César, Vincent'
'Nefedov, Sergei N.'
'Lugan, Noël'
_publ_section_title
;
 Post-coordination backbone functionalization of an imidazol-2-ylidene and
 its application to synthesize heteropolymetallic complexes incorporating
 the ambidentate IMes(CO2(-)) ligand.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11953
_journal_page_last               11957
_journal_paper_doi               10.1039/c6dt02060g
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C144 H134 Cu3 Mn4 N12 O20, 6(C2 H3 N)'
_chemical_formula_sum            'C156 H152 Cu3 Mn4 N18 O20'
_chemical_formula_weight         3009.37
_space_group_IT_number           2
_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
_audit_creation_date             2016-05-08T20:34:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-05-20 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.502(2)
_cell_angle_beta                 102.667(2)
_cell_angle_gamma                101.546(2)
_cell_formula_units_Z            1
_cell_length_a                   13.3188(8)
_cell_length_b                   16.5533(9)
_cell_length_c                   17.9688(11)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      1.80
_cell_measurement_wavelength     0.71073
_cell_volume                     3603.0(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart / APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            150778
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.735
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1561
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.924
_refine_diff_density_min         -2.109
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         19080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0635P)²+5.9118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1484
_reflns_Friedel_coverage         0
_reflns_number_gt                12333
_reflns_number_total             19080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02060g2.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
'Adding full bibliography for 7039730--7039732.cif.'
_cod_database_code               7039731
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C7 C 0.3255(2) 0.57883(19) -0.0940(2) 0.0219(7) Uani 1 1 d . . .
C8 C 0.2411(3) 0.5368(2) -0.0619(2) 0.0314(8) Uani 1 1 d . . .
H8A H 0.1736 0.5492 -0.0832 0.047 Uiso 1 1 calc R U .
H8B H 0.2633 0.5597 -0.0032 0.047 Uiso 1 1 calc R U .
H8C H 0.2314 0.474 -0.0782 0.047 Uiso 1 1 calc R U .
C11 C 0.3101(3) 0.3018(2) -0.50912(19) 0.0267(7) Uani 1 1 d . . .
C12 C 1.1097(2) 0.8766(2) 0.05862(19) 0.0219(7) Uani 1 1 d . . .
C21 C 0.4400(3) 0.2132(2) -0.5046(2) 0.0308(8) Uani 1 1 d . . .
C22 C 1.1778(3) 0.8959(2) 0.2048(2) 0.0266(7) Uani 1 1 d . . .
C31 C 0.4065(2) 0.2774(2) -0.36035(19) 0.0202(6) Uani 1 1 d . . .
C32 C 0.9904(2) 0.75887(18) 0.11840(17) 0.0138(5) Uani 1 1 d . . .
C41 C 0.4916(2) 0.3840(2) -0.23932(18) 0.0196(6) Uani 1 1 d . . .
C42 C 0.8103(2) 0.69154(18) 0.08081(17) 0.0143(6) Uani 1 1 d . . .
C51 C 0.5074(2) 0.3095(2) -0.23053(19) 0.0216(6) Uani 1 1 d . . .
H51 H 0.546 0.3018 -0.1828 0.026 Uiso 1 1 calc R U .
C52 C 0.8479(2) 0.70382(18) 0.15927(18) 0.0160(6) Uani 1 1 d . . .
H52 H 0.8076 0.6874 0.1932 0.019 Uiso 1 1 calc R U .
C61 C 0.5216(2) 0.4676(2) -0.17405(18) 0.0193(6) Uani 1 1 d . . .
C62 C 0.6978(2) 0.65163(18) 0.02849(17) 0.0145(6) Uani 1 1 d . . .
C71 C 0.5882(3) 0.6869(2) -0.2512(2) 0.0286(7) Uani 1 1 d . . .
H71 H 0.576 0.6267 -0.2763 0.034 Uiso 1 1 calc R U .
C72 C 0.6263(3) 0.7464(3) -0.2898(2) 0.0329(8) Uani 1 1 d . . .
H72 H 0.6372 0.7256 -0.3409 0.04 Uiso 1 1 calc R U .
C73 C 0.6476(3) 0.8332(2) -0.2539(2) 0.0320(8) Uani 1 1 d . . .
H73 H 0.6737 0.8732 -0.2795 0.038 Uiso 1 1 calc R U .
C74 C 0.6306(2) 0.8629(2) -0.1788(2) 0.0260(7) Uani 1 1 d . . .
C75 C 0.6532(3) 0.9524(2) -0.1334(2) 0.0306(8) Uani 1 1 d . . .
H75 H 0.6811 0.9959 -0.155 0.037 Uiso 1 1 calc R U .
C76 C 0.6360(3) 0.9765(2) -0.0614(2) 0.0285(8) Uani 1 1 d . . .
H76 H 0.6537 1.0364 -0.0325 0.034 Uiso 1 1 calc R U .
C77 C 0.5909(2) 0.9130(2) -0.0270(2) 0.0232(7) Uani 1 1 d . . .
C78 C 0.5695(2) 0.9335(2) 0.0474(2) 0.0261(7) Uani 1 1 d . . .
H78 H 0.5857 0.9921 0.0795 0.031 Uiso 1 1 calc R U .
C79 C 0.5245(2) 0.8673(2) 0.0730(2) 0.0252(7) Uani 1 1 d . . .
H79 H 0.5084 0.88 0.1229 0.03 Uiso 1 1 calc R U .
C80 C 0.5023(2) 0.7809(2) 0.02557(19) 0.0230(7) Uani 1 1 d . . .
H80 H 0.471 0.7359 0.0442 0.028 Uiso 1 1 calc R U .
C81 C 0.5672(2) 0.82513(19) -0.07027(19) 0.0195(6) Uani 1 1 d . . .
C82 C 0.5890(2) 0.7997(2) -0.14548(19) 0.0207(6) Uani 1 1 d . . .
C100 C 0.2798(5) 0.7845(3) -0.1761(3) 0.0672(12) Uani 1 1 d . . .
C101 C 0.2406(5) 0.7126(3) -0.2524(3) 0.0672(12) Uani 1 1 d . . .
H10A H 0.2089 0.7336 -0.2958 0.101 Uiso 1 1 calc R U .
H10B H 0.1866 0.6658 -0.2477 0.101 Uiso 1 1 calc R U .
H10C H 0.3004 0.6907 -0.264 0.101 Uiso 1 1 calc R U .
C102 C 1.1031(4) 0.8924(3) 0.7571(3) 0.0459(10) Uani 1 1 d . . .
C103 C 1.1057(4) 0.9358(3) 0.8385(3) 0.0626(13) Uani 1 1 d . . .
H10D H 1.0409 0.9554 0.838 0.094 Uiso 1 1 calc R U .
H10E H 1.1687 0.9858 0.8624 0.094 Uiso 1 1 calc R U .
H10F H 1.1092 0.8954 0.87 0.094 Uiso 1 1 calc R U .
C104 C 0.0238(4) 0.4251(4) -0.5790(3) 0.0565(13) Uani 1 1 d . . .
C105 C 0.0334(4) 0.3584(3) -0.5398(3) 0.0555(12) Uani 1 1 d . . .
H10G H 0.1087 0.3587 -0.5229 0.083 Uiso 1 1 calc R U .
H10H H -0.0084 0.3015 -0.5774 0.083 Uiso 1 1 calc R U .
H10I H 0.0065 0.3704 -0.4927 0.083 Uiso 1 1 calc R U .
C111 C 0.2060(3) 0.1276(3) -0.4399(2) 0.0398(10) Uani 1 1 d . . .
H111 H 0.2022 0.1344 -0.3866 0.048 Uiso 1 1 calc R U .
C112 C 1.2328(3) 0.7273(3) 0.1585(2) 0.0337(8) Uani 1 1 d . . .
H112 H 1.2418 0.7184 0.2095 0.04 Uiso 1 1 calc R U .
C121 C 0.1518(3) 0.1641(3) -0.4933(3) 0.0448(10) Uani 1 1 d . . .
H121 H 0.1059 0.2 -0.4827 0.054 Uiso 1 1 calc R U .
C122 C 1.1544(3) 0.6764(2) 0.0880(2) 0.0322(8) Uani 1 1 d . . .
H122 H 1.1002 0.6267 0.083 0.039 Uiso 1 1 calc R U .
C131 C 0.1785(3) 0.1371(3) -0.5665(2) 0.0432(10) Uani 1 1 d . . .
H131 H 0.1533 0.1518 -0.6137 0.052 Uiso 1 1 calc R U .
C132 C 1.1682(3) 0.7106(2) 0.0248(2) 0.0296(8) Uani 1 1 d . . .
H132 H 1.1256 0.6885 -0.0295 0.036 Uiso 1 1 calc R U .
C141 C 0.2491(3) 0.0849(2) -0.5567(2) 0.0418(10) Uani 1 1 d . . .
H141 H 0.2795 0.0581 -0.5961 0.05 Uiso 1 1 calc R U .
C142 C 1.2579(3) 0.7842(2) 0.0584(2) 0.0276(7) Uani 1 1 d . . .
H142 H 1.2865 0.8199 0.0299 0.033 Uiso 1 1 calc R U .
C151 C 0.2666(3) 0.0793(2) -0.4773(2) 0.0374(9) Uani 1 1 d . . .
H151 H 0.3111 0.0486 -0.454 0.045 Uiso 1 1 calc R U .
C152 C 1.2976(2) 0.7957(2) 0.1399(2) 0.0285(8) Uani 1 1 d . . .
H152 H 1.3568 0.8407 0.1766 0.034 Uiso 1 1 calc R U .
C211 C 0.3964(2) 0.4279(2) -0.35366(17) 0.0195(6) Uani 1 1 d . . .
C212 C 0.8928(2) 0.72266(19) -0.02579(18) 0.0175(6) Uani 1 1 d . . .
C221 C 0.2983(3) 0.4428(2) -0.35090(19) 0.0234(7) Uani 1 1 d . . .
C222 C 0.8995(2) 0.6481(2) -0.07952(19) 0.0235(7) Uani 1 1 d . . .
C231 C 0.2677(3) 0.5050(2) -0.3838(2) 0.0266(7) Uani 1 1 d . . .
H231 H 0.2007 0.5161 -0.3827 0.032 Uiso 1 1 calc R U .
C232 C 0.8960(3) 0.6486(3) -0.1567(2) 0.0323(8) Uani 1 1 d . . .
H232 H 0.9024 0.599 -0.1937 0.039 Uiso 1 1 calc R U .
C241 C 0.3327(3) 0.5513(2) -0.4183(2) 0.0278(7) Uani 1 1 d . . .
C242 C 0.8835(3) 0.7197(3) -0.1820(2) 0.0338(9) Uani 1 1 d . . .
C251 C 0.4314(3) 0.5362(2) -0.41791(19) 0.0270(7) Uani 1 1 d . . .
H251 H 0.4768 0.5683 -0.4406 0.032 Uiso 1 1 calc R U .
C252 C 0.8722(3) 0.7909(2) -0.1282(2) 0.0293(8) Uani 1 1 d . . .
H252 H 0.8622 0.8393 -0.1453 0.035 Uiso 1 1 calc R U .
C261 C 0.4661(3) 0.4750(2) -0.38497(18) 0.0221(7) Uani 1 1 d . . .
C262 C 0.8753(2) 0.7937(2) -0.04945(19) 0.0211(6) Uani 1 1 d . . .
C271 C 0.2278(3) 0.3949(2) -0.3120(2) 0.0299(8) Uani 1 1 d . . .
H27A H 0.2128 0.3323 -0.3374 0.045 Uiso 1 1 calc R U .
H27B H 0.1605 0.4114 -0.3186 0.045 Uiso 1 1 calc R U .
H27C H 0.2641 0.4096 -0.2548 0.045 Uiso 1 1 calc R U .
C272 C 0.9044(3) 0.5667(2) -0.0570(2) 0.0326(8) Uani 1 1 d . . .
H27D H 0.8343 0.5242 -0.0803 0.049 Uiso 1 1 calc R U .
H27E H 0.9244 0.5806 0.0015 0.049 Uiso 1 1 calc R U .
H27F H 0.9578 0.5424 -0.0776 0.049 Uiso 1 1 calc R U .
C281 C 0.2958(3) 0.6169(3) -0.4550(3) 0.0413(9) Uani 1 1 d . . .
H28A H 0.3573 0.6655 -0.4463 0.062 Uiso 1 1 calc R U .
H28B H 0.244 0.6383 -0.4299 0.062 Uiso 1 1 calc R U .
H28C H 0.2621 0.5895 -0.5127 0.062 Uiso 1 1 calc R U .
C282 C 0.8817(4) 0.7178(3) -0.2670(2) 0.0520(12) Uani 1 1 d . . .
H28D H 0.8675 0.7709 -0.2759 0.078 Uiso 1 1 calc R U .
H28E H 0.8255 0.6675 -0.3048 0.078 Uiso 1 1 calc R U .
H28F H 0.9511 0.7137 -0.2753 0.078 Uiso 1 1 calc R U .
C291 C 0.5748(3) 0.4611(2) -0.3819(2) 0.0293(8) Uani 1 1 d . . .
H29A H 0.6152 0.4725 -0.326 0.044 Uiso 1 1 calc R U .
H29B H 0.6131 0.5005 -0.4052 0.044 Uiso 1 1 calc R U .
H29C H 0.5671 0.401 -0.4123 0.044 Uiso 1 1 calc R U .
C292 C 0.8561(3) 0.8684(2) 0.0077(2) 0.0269(7) Uani 1 1 d . . .
H29D H 0.7878 0.8494 0.0186 0.04 Uiso 1 1 calc R U .
H29E H 0.8541 0.9154 -0.0162 0.04 Uiso 1 1 calc R U .
H29F H 0.914 0.8891 0.0579 0.04 Uiso 1 1 calc R U .
C311 C 0.4461(2) 0.1556(2) -0.30719(19) 0.0228(7) Uani 1 1 d . . .
C312 C 1.0197(2) 0.7668(2) 0.26432(17) 0.0183(6) Uani 1 1 d . . .
C321 C 0.3709(3) 0.1200(2) -0.27200(19) 0.0238(7) Uani 1 1 d . . .
C322 C 1.0575(2) 0.7020(2) 0.28968(19) 0.0228(7) Uani 1 1 d . . .
C331 C 0.3565(3) 0.0331(2) -0.2750(2) 0.0268(7) Uani 1 1 d . . .
H331 H 0.3046 0.0075 -0.2529 0.032 Uiso 1 1 calc R U .
C332 C 1.1152(3) 0.7240(2) 0.3700(2) 0.0321(8) Uani 1 1 d . . .
H332 H 1.143 0.6817 0.3883 0.038 Uiso 1 1 calc R U .
C341 C 0.4166(3) -0.0167(2) -0.3097(2) 0.0284(7) Uani 1 1 d . . .
C342 C 1.1335(3) 0.8048(2) 0.4237(2) 0.0340(9) Uani 1 1 d . . .
C351 C 0.4921(3) 0.0216(2) -0.3412(2) 0.0283(7) Uani 1 1 d . . .
H351 H 0.5337 -0.0122 -0.3645 0.034 Uiso 1 1 calc R U .
C352 C 1.0909(3) 0.8658(2) 0.3966(2) 0.0289(8) Uani 1 1 d . . .
H352 H 1.1015 0.9211 0.4335 0.035 Uiso 1 1 calc R U .
C361 C 0.5097(3) 0.1086(2) -0.3402(2) 0.0262(7) Uani 1 1 d . . .
C362 C 1.0329(2) 0.8484(2) 0.31667(18) 0.0216(7) Uani 1 1 d . . .
C371 C 0.3102(3) 0.1739(2) -0.2290(2) 0.0294(8) Uani 1 1 d . . .
H37A H 0.2536 0.1361 -0.2168 0.044 Uiso 1 1 calc R U .
H37B H 0.2783 0.2053 -0.2631 0.044 Uiso 1 1 calc R U .
H37C H 0.3591 0.2155 -0.1789 0.044 Uiso 1 1 calc R U .
C372 C 1.0372(3) 0.6120(2) 0.2356(2) 0.0285(7) Uani 1 1 d . . .
H37D H 1.0994 0.607 0.2159 0.043 Uiso 1 1 calc R U .
H37E H 0.9742 0.5994 0.19 0.043 Uiso 1 1 calc R U .
H37F H 1.0245 0.5706 0.2653 0.043 Uiso 1 1 calc R U .
C381 C 0.3987(3) -0.1102(2) -0.3097(2) 0.0357(8) Uani 1 1 d . . .
H38A H 0.4352 -0.14 -0.3452 0.054 Uiso 1 1 calc R U .
H38B H 0.3219 -0.1392 -0.3289 0.054 Uiso 1 1 calc R U .
H38C H 0.4274 -0.1117 -0.2552 0.054 Uiso 1 1 calc R U .
C382 C 1.1991(4) 0.8271(3) 0.5096(2) 0.0495(12) Uani 1 1 d . . .
H38D H 1.1961 0.7739 0.5247 0.074 Uiso 1 1 calc R U .
H38E H 1.1704 0.8661 0.5446 0.074 Uiso 1 1 calc R U .
H38F H 1.2735 0.8558 0.5151 0.074 Uiso 1 1 calc R U .
C391 C 0.5957(3) 0.1472(3) -0.3731(2) 0.0344(8) Uani 1 1 d . . .
H39A H 0.601 0.209 -0.3642 0.052 Uiso 1 1 calc R U .
H39B H 0.578 0.1175 -0.4307 0.052 Uiso 1 1 calc R U .
H39C H 0.6642 0.1403 -0.3457 0.052 Uiso 1 1 calc R U .
C392 C 0.9871(3) 0.9160(2) 0.2905(2) 0.0263(7) Uani 1 1 d . . .
H39D H 0.9643 0.8991 0.2318 0.039 Uiso 1 1 calc R U .
H39E H 1.0417 0.9719 0.3116 0.039 Uiso 1 1 calc R U .
H39F H 0.9255 0.9213 0.3109 0.039 Uiso 1 1 calc R U .
N3 N 0.5691(2) 0.71298(17) -0.18134(16) 0.0218(6) Uani 1 1 d . . .
N4 N 0.52355(19) 0.76005(16) -0.04382(15) 0.0183(5) Uani 1 1 d . . .
N7 N 0.3120(3) 0.8403(2) -0.1199(2) 0.0421(8) Uani 1 1 d . . .
N8 N 1.1012(3) 0.8578(3) 0.6929(3) 0.0586(11) Uani 1 1 d . . .
N9 N 0.0168(4) 0.4772(3) -0.6098(3) 0.0750(14) Uani 1 1 d . . .
N11 N 0.4303(2) 0.36429(16) -0.31910(15) 0.0190(5) Uani 1 1 d . . .
N12 N 0.89846(18) 0.72538(15) 0.05610(14) 0.0133(5) Uani 1 1 d . . .
N21 N 0.4579(2) 0.24534(17) -0.30307(15) 0.0204(5) Uani 1 1 d . . .
N22 N 0.95604(18) 0.74467(16) 0.18227(14) 0.0147(5) Uani 1 1 d . . .
O5 O 0.3043(2) 0.60964(17) -0.14854(16) 0.0390(6) Uani 1 1 d . . .
O6 O 0.42360(15) 0.58117(13) -0.05973(12) 0.0163(4) Uani 1 1 d . . .
O11 O 0.2944(2) 0.35092(16) -0.54384(14) 0.0354(6) Uani 1 1 d . . .
O12 O 1.10138(19) 0.92475(16) 0.02211(16) 0.0351(6) Uani 1 1 d . . .
O21 O 0.5133(2) 0.2133(2) -0.53004(18) 0.0483(7) Uani 1 1 d . . .
O22 O 1.2152(2) 0.95760(17) 0.26057(15) 0.0393(7) Uani 1 1 d . . .
O31 O 0.55823(16) 0.46445(13) -0.10471(11) 0.0165(4) Uani 1 1 d . . .
O32 O 0.63572(15) 0.61262(13) 0.06009(12) 0.0165(4) Uani 1 1 d . . .
O41 O 0.50529(18) 0.53284(13) -0.19387(12) 0.0217(5) Uani 1 1 d . . .
O42 O 0.67603(15) 0.66078(13) -0.03931(12) 0.0183(4) Uani 1 1 d . . .
Mn1 Mn 0.32262(4) 0.21233(3) -0.47446(3) 0.02292(12) Uani 1 1 d . . .
Mn2 Mn 1.13929(3) 0.80749(3) 0.11658(3) 0.01662(11) Uani 1 1 d . . .
Cu1 Cu 0.5 0.5 0 0.02620(14) Uani 1 2 d S . P
Cu2 Cu 0.51650(3) 0.64076(2) -0.11380(2) 0.01619(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O5 C7 O6 121.6(3) . .
O5 C7 C8 122.3(3) . .
O6 C7 C8 116.1(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O11 C11 Mn1 169.2(3) . .
O12 C12 Mn2 173.1(3) . .
O21 C21 Mn1 175.1(3) . .
O22 C22 Mn2 171.4(3) . .
N11 C31 N21 102.1(3) . .
N11 C31 Mn1 129.8(2) . .
N21 C31 Mn1 128.0(2) . .
N12 C32 N22 102.7(2) . .
N12 C32 Mn2 129.0(2) . .
N22 C32 Mn2 128.2(2) . .
C51 C41 N11 106.1(3) . .
C51 C41 C61 125.7(3) . .
N11 C41 C61 127.8(3) . .
C52 C42 N12 105.9(2) . .
C52 C42 C62 128.2(2) . .
N12 C42 C62 125.9(2) . .
C41 C51 N21 108.0(3) . .
C41 C51 H51 126 . .
N21 C51 H51 126 . .
C42 C52 N22 107.8(2) . .
C42 C52 H52 126.1 . .
N22 C52 H52 126.1 . .
O31 C61 O41 127.3(3) . .
O31 C61 C41 115.6(3) . .
O41 C61 C41 117.2(3) . .
O42 C62 O32 127.9(3) . .
O42 C62 C42 117.6(2) . .
O32 C62 C42 114.6(2) . .
N3 C71 C72 121.8(3) . .
N3 C71 H71 119.1 . .
C72 C71 H71 119.1 . .
C73 C72 C71 120.2(3) . .
C73 C72 H72 119.9 . .
C71 C72 H72 119.9 . .
C72 C73 C74 119.3(3) . .
C72 C73 H73 120.3 . .
C74 C73 H73 120.3 . .
C73 C74 C82 117.1(3) . .
C73 C74 C75 124.9(3) . .
C82 C74 C75 118.0(3) . .
C76 C75 C74 121.9(3) . .
C76 C75 H75 119 . .
C74 C75 H75 119 . .
C75 C76 C77 121.0(3) . .
C75 C76 H76 119.5 . .
C77 C76 H76 119.5 . .
C81 C77 C78 117.6(3) . .
C81 C77 C76 118.3(3) . .
C78 C77 C76 124.1(3) . .
C79 C78 C77 118.7(3) . .
C79 C78 H78 120.6 . .
C77 C78 H78 120.6 . .
C78 C79 C80 120.1(3) . .
C78 C79 H79 119.9 . .
C80 C79 H79 119.9 . .
N4 C80 C79 122.2(3) . .
N4 C80 H80 118.9 . .
C79 C80 H80 118.9 . .
N4 C81 C77 123.0(3) . .
N4 C81 C82 116.4(3) . .
C77 C81 C82 120.5(3) . .
N3 C82 C74 123.2(3) . .
N3 C82 C81 116.6(3) . .
C74 C82 C81 120.2(3) . .
N7 C100 C101 177.2(7) . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N8 C102 C103 179.6(6) . .
C102 C103 H10D 109.5 . .
C102 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C102 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
N9 C104 C105 179.6(6) . .
C104 C105 H10G 109.5 . .
C104 C105 H10H 109.5 . .
H10G C105 H10H 109.5 . .
C104 C105 H10I 109.5 . .
H10G C105 H10I 109.5 . .
H10H C105 H10I 109.5 . .
C121 C111 C151 109.6(4) . .
C121 C111 Mn1 71.0(2) . .
C151 C111 Mn1 70.5(2) . .
C121 C111 H111 125.2 . .
C151 C111 H111 125.2 . .
Mn1 C111 H111 125 . .
C122 C112 C152 107.4(3) . .
C122 C112 Mn2 71.5(2) . .
C152 C112 Mn2 68.97(19) . .
C122 C112 H112 126.3 . .
C152 C112 H112 126.3 . .
Mn2 C112 H112 124.8 . .
C111 C121 C131 107.0(4) . .
C111 C121 Mn1 71.4(2) . .
C131 C121 Mn1 69.5(2) . .
C111 C121 H121 126.5 . .
C131 C121 H121 126.5 . .
Mn1 C121 H121 124.2 . .
C112 C122 C132 109.2(3) . .
C112 C122 Mn2 70.8(2) . .
C132 C122 Mn2 70.5(2) . .
C112 C122 H122 125.4 . .
C132 C122 H122 125.4 . .
Mn2 C122 H122 124.9 . .
C141 C131 C121 108.1(4) . .
C141 C131 Mn1 70.6(2) . .
C121 C131 Mn1 72.0(2) . .
C141 C131 H131 125.9 . .
C121 C131 H131 125.9 . .
Mn1 C131 H131 123.2 . .
C142 C132 C122 106.6(3) . .
C142 C132 Mn2 69.5(2) . .
C122 C132 Mn2 71.0(2) . .
C142 C132 H132 126.7 . .
C122 C132 H132 126.7 . .
Mn2 C132 H132 124.5 . .
C131 C141 C151 108.0(4) . .
C131 C141 Mn1 70.9(2) . .
C151 C141 Mn1 71.6(2) . .
C131 C141 H141 126 . .
C151 C141 H141 126 . .
Mn1 C141 H141 123.1 . .
C152 C142 C132 109.0(3) . .
C152 C142 Mn2 70.53(18) . .
C132 C142 Mn2 71.86(19) . .
C152 C142 H142 125.5 . .
C132 C142 H142 125.5 . .
Mn2 C142 H142 123.7 . .
C111 C151 C141 107.2(4) . .
C111 C151 Mn1 71.8(2) . .
C141 C151 Mn1 69.7(2) . .
C111 C151 H151 126.4 . .
C141 C151 H151 126.4 . .
Mn1 C151 H151 123.7 . .
C142 C152 C112 107.7(3) . .
C142 C152 Mn2 71.07(18) . .
C112 C152 Mn2 71.71(18) . .
C142 C152 H152 126.1 . .
C112 C152 H152 126.1 . .
Mn2 C152 H152 122.8 . .
C221 C211 C261 122.4(3) . .
C221 C211 N11 118.9(3) . .
C261 C211 N11 118.6(3) . .
C262 C212 C222 122.0(3) . .
C262 C212 N12 118.3(3) . .
C222 C212 N12 119.6(3) . .
C211 C221 C231 117.9(3) . .
C211 C221 C271 121.2(3) . .
C231 C221 C271 120.8(3) . .
C232 C222 C212 117.9(3) . .
C232 C222 C272 119.7(3) . .
C212 C222 C272 122.2(3) . .
C241 C231 C221 121.7(3) . .
C241 C231 H231 119.2 . .
C221 C231 H231 119.2 . .
C222 C232 C242 121.9(3) . .
C222 C232 H232 119.1 . .
C242 C232 H232 119.1 . .
C251 C241 C231 118.7(3) . .
C251 C241 C281 121.1(3) . .
C231 C241 C281 120.2(3) . .
C252 C242 C232 118.5(3) . .
C252 C242 C282 121.5(4) . .
C232 C242 C282 120.0(4) . .
C241 C251 C261 121.8(3) . .
C241 C251 H251 119.1 . .
C261 C251 H251 119.1 . .
C242 C252 C262 121.8(3) . .
C242 C252 H252 119.1 . .
C262 C252 H252 119.1 . .
C211 C261 C251 117.5(3) . .
C211 C261 C291 120.8(3) . .
C251 C261 C291 121.7(3) . .
C212 C262 C252 117.7(3) . .
C212 C262 C292 120.3(3) . .
C252 C262 C292 122.0(3) . .
C221 C271 H27A 109.5 . .
C221 C271 H27B 109.5 . .
H27A C271 H27B 109.5 . .
C221 C271 H27C 109.5 . .
H27A C271 H27C 109.5 . .
H27B C271 H27C 109.5 . .
C222 C272 H27D 109.5 . .
C222 C272 H27E 109.5 . .
H27D C272 H27E 109.5 . .
C222 C272 H27F 109.5 . .
H27D C272 H27F 109.5 . .
H27E C272 H27F 109.5 . .
C241 C281 H28A 109.5 . .
C241 C281 H28B 109.5 . .
H28A C281 H28B 109.5 . .
C241 C281 H28C 109.5 . .
H28A C281 H28C 109.5 . .
H28B C281 H28C 109.5 . .
C242 C282 H28D 109.5 . .
C242 C282 H28E 109.5 . .
H28D C282 H28E 109.5 . .
C242 C282 H28F 109.5 . .
H28D C282 H28F 109.5 . .
H28E C282 H28F 109.5 . .
C261 C291 H29A 109.5 . .
C261 C291 H29B 109.5 . .
H29A C291 H29B 109.5 . .
C261 C291 H29C 109.5 . .
H29A C291 H29C 109.5 . .
H29B C291 H29C 109.5 . .
C262 C292 H29D 109.5 . .
C262 C292 H29E 109.5 . .
H29D C292 H29E 109.5 . .
C262 C292 H29F 109.5 . .
H29D C292 H29F 109.5 . .
H29E C292 H29F 109.5 . .
C361 C311 C321 121.9(3) . .
C361 C311 N21 121.7(3) . .
C321 C311 N21 116.3(3) . .
C362 C312 C322 122.6(3) . .
C362 C312 N22 118.9(3) . .
C322 C312 N22 118.2(3) . .
C331 C321 C311 118.1(3) . .
C331 C321 C371 120.1(3) . .
C311 C321 C371 121.7(3) . .
C332 C322 C312 117.2(3) . .
C332 C322 C372 119.5(3) . .
C312 C322 C372 123.3(3) . .
C341 C331 C321 121.4(3) . .
C341 C331 H331 119.3 . .
C321 C331 H331 119.3 . .
C342 C332 C322 122.5(3) . .
C342 C332 H332 118.8 . .
C322 C332 H332 118.8 . .
C351 C341 C331 118.6(3) . .
C351 C341 C381 122.5(3) . .
C331 C341 C381 118.9(3) . .
C332 C342 C352 118.3(3) . .
C332 C342 C382 121.0(4) . .
C352 C342 C382 120.7(4) . .
C341 C351 C361 122.5(3) . .
C341 C351 H351 118.8 . .
C361 C351 H351 118.8 . .
C342 C352 C362 122.2(3) . .
C342 C352 H352 118.9 . .
C362 C352 H352 118.9 . .
C311 C361 C351 117.3(3) . .
C311 C361 C391 122.9(3) . .
C351 C361 C391 119.8(3) . .
C312 C362 C352 117.1(3) . .
C312 C362 C392 122.6(3) . .
C352 C362 C392 120.2(3) . .
C321 C371 H37A 109.5 . .
C321 C371 H37B 109.5 . .
H37A C371 H37B 109.5 . .
C321 C371 H37C 109.5 . .
H37A C371 H37C 109.5 . .
H37B C371 H37C 109.5 . .
C322 C372 H37D 109.5 . .
C322 C372 H37E 109.5 . .
H37D C372 H37E 109.5 . .
C322 C372 H37F 109.5 . .
H37D C372 H37F 109.5 . .
H37E C372 H37F 109.5 . .
C341 C381 H38A 109.5 . .
C341 C381 H38B 109.5 . .
H38A C381 H38B 109.5 . .
C341 C381 H38C 109.5 . .
H38A C381 H38C 109.5 . .
H38B C381 H38C 109.5 . .
C342 C382 H38D 109.5 . .
C342 C382 H38E 109.5 . .
H38D C382 H38E 109.5 . .
C342 C382 H38F 109.5 . .
H38D C382 H38F 109.5 . .
H38E C382 H38F 109.5 . .
C361 C391 H39A 109.5 . .
C361 C391 H39B 109.5 . .
H39A C391 H39B 109.5 . .
C361 C391 H39C 109.5 . .
H39A C391 H39C 109.5 . .
H39B C391 H39C 109.5 . .
C362 C392 H39D 109.5 . .
C362 C392 H39E 109.5 . .
H39D C392 H39E 109.5 . .
C362 C392 H39F 109.5 . .
H39D C392 H39F 109.5 . .
H39E C392 H39F 109.5 . .
C71 N3 C82 118.3(3) . .
C71 N3 Cu2 129.0(2) . .
C82 N3 Cu2 112.7(2) . .
C80 N4 C81 118.3(3) . .
C80 N4 Cu2 128.3(2) . .
C81 N4 Cu2 113.0(2) . .
C31 N11 C41 112.0(3) . .
C31 N11 C211 124.2(2) . .
C41 N11 C211 123.8(3) . .
C32 N12 C42 111.9(2) . .
C32 N12 C212 124.3(2) . .
C42 N12 C212 123.8(2) . .
C51 N21 C31 111.8(3) . .
C51 N21 C311 119.7(3) . .
C31 N21 C311 127.3(3) . .
C32 N22 C52 111.7(2) . .
C32 N22 C312 127.3(2) . .
C52 N22 C312 121.0(2) . .
C7 O6 Cu2 106.97(18) . .
C7 O6 Cu1 135.43(18) . .
Cu2 O6 Cu1 112.17(9) . .
C61 O31 Cu1 129.1(2) . .
C62 O32 Cu1 127.37(18) . .
C61 O41 Cu2 121.38(19) . .
C62 O42 Cu2 124.96(18) . .
C21 Mn1 C11 89.40(16) . .
C21 Mn1 C31 91.97(15) . .
C11 Mn1 C31 98.59(14) . .
C21 Mn1 C141 89.83(17) . .
C11 Mn1 C141 118.26(16) . .
C31 Mn1 C141 143.12(15) . .
C21 Mn1 C131 114.25(17) . .
C11 Mn1 C131 88.01(16) . .
C31 Mn1 C131 153.12(15) . .
C141 Mn1 C131 38.50(17) . .
C21 Mn1 C151 102.86(17) . .
C11 Mn1 C151 152.32(15) . .
C31 Mn1 C151 105.57(13) . .
C141 Mn1 C151 38.64(15) . .
C131 Mn1 C151 64.36(15) . .
C21 Mn1 C121 152.22(18) . .
C11 Mn1 C121 93.96(16) . .
C31 Mn1 C121 114.68(15) . .
C141 Mn1 C121 64.36(18) . .
C131 Mn1 C121 38.55(17) . .
C151 Mn1 C121 63.87(17) . .
C21 Mn1 C111 139.76(17) . .
C11 Mn1 C111 129.09(16) . .
C31 Mn1 C111 92.95(13) . .
C141 Mn1 C111 63.61(16) . .
C131 Mn1 C111 63.49(15) . .
C151 Mn1 C111 37.72(16) . .
C121 Mn1 C111 37.60(16) . .
C22 Mn2 C12 89.98(16) . .
C22 Mn2 C32 97.98(13) . .
C12 Mn2 C32 97.33(13) . .
C22 Mn2 C152 89.88(15) . .
C12 Mn2 C152 115.97(13) . .
C32 Mn2 C152 145.83(12) . .
C22 Mn2 C142 117.56(14) . .
C12 Mn2 C142 88.45(14) . .
C32 Mn2 C142 144.04(13) . .
C152 Mn2 C142 38.39(14) . .
C22 Mn2 C112 99.17(16) . .
C12 Mn2 C112 152.86(14) . .
C32 Mn2 C112 106.52(12) . .
C152 Mn2 C112 39.31(13) . .
C142 Mn2 C112 64.64(13) . .
C22 Mn2 C132 154.35(15) . .
C12 Mn2 C132 97.26(15) . .
C32 Mn2 C132 105.39(13) . .
C152 Mn2 C132 64.82(14) . .
C142 Mn2 C132 38.69(13) . .
C112 Mn2 C132 64.35(15) . .
C22 Mn2 C122 134.87(16) . .
C12 Mn2 C122 133.96(15) . .
C32 Mn2 C122 87.45(12) . .
C152 Mn2 C122 64.39(14) . .
C142 Mn2 C122 64.17(13) . .
C112 Mn2 C122 37.66(15) . .
C132 Mn2 C122 38.44(13) . .
O32 Cu1 O32 180 . 2_665
O32 Cu1 O31 87.53(7) . 2_665
O32 Cu1 O31 92.47(7) 2_665 2_665
O32 Cu1 O31 92.47(7) . .
O32 Cu1 O31 87.53(7) 2_665 .
O31 Cu1 O31 180 2_665 .
O32 Cu1 O6 87.53(7) . .
O32 Cu1 O6 92.47(7) 2_665 .
O31 Cu1 O6 94.19(8) 2_665 .
O31 Cu1 O6 85.81(8) . .
O32 Cu1 O6 92.47(7) . 2_665
O32 Cu1 O6 87.53(7) 2_665 2_665
O31 Cu1 O6 85.81(8) 2_665 2_665
O31 Cu1 O6 94.19(8) . 2_665
O6 Cu1 O6 180 . 2_665
O41 Cu2 O6 92.99(9) . .
O41 Cu2 N4 171.76(9) . .
O6 Cu2 N4 92.60(9) . .
O41 Cu2 N3 92.01(10) . .
O6 Cu2 N3 161.89(9) . .
N4 Cu2 N3 80.87(10) . .
O41 Cu2 O42 98.65(9) . .
O6 Cu2 O42 103.36(8) . .
N4 Cu2 O42 85.93(9) . .
N3 Cu2 O42 93.07(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C7 O5 1.220(4) .
C7 O6 1.305(4) .
C7 C8 1.501(4) .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C11 O11 1.166(4) .
C11 Mn1 1.767(4) .
C12 O12 1.159(4) .
C12 Mn2 1.774(3) .
C21 O21 1.165(4) .
C21 Mn1 1.762(4) .
C22 O22 1.167(4) .
C22 Mn2 1.760(4) .
C31 N11 1.379(4) .
C31 N21 1.385(4) .
C31 Mn1 2.005(3) .
C32 N12 1.369(4) .
C32 N22 1.380(4) .
C32 Mn2 1.996(3) .
C41 C51 1.334(4) .
C41 N11 1.405(4) .
C41 C61 1.486(4) .
C42 C52 1.336(4) .
C42 N12 1.407(3) .
C42 C62 1.496(4) .
C51 N21 1.382(4) .
C51 H51 0.95 .
C52 N22 1.382(3) .
C52 H52 0.95 .
C61 O31 1.253(4) .
C61 O41 1.263(4) .
C62 O42 1.244(3) .
C62 O32 1.265(3) .
C71 N3 1.319(4) .
C71 C72 1.416(5) .
C71 H71 0.95 .
C72 C73 1.362(5) .
C72 H72 0.95 .
C73 C74 1.399(5) .
C73 H73 0.95 .
C74 C82 1.410(4) .
C74 C75 1.436(5) .
C75 C76 1.339(5) .
C75 H75 0.95 .
C76 C77 1.444(4) .
C76 H76 0.95 .
C77 C81 1.400(4) .
C77 C78 1.401(5) .
C78 C79 1.370(5) .
C78 H78 0.95 .
C79 C80 1.404(5) .
C79 H79 0.95 .
C80 N4 1.316(4) .
C80 H80 0.95 .
C81 N4 1.361(4) .
C81 C82 1.422(5) .
C82 N3 1.362(4) .
C100 N7 1.115(6) .
C100 C101 1.478(7) .
C101 H10A 0.98 .
C101 H10B 0.98 .
C101 H10C 0.98 .
C102 N8 1.144(6) .
C102 C103 1.449(7) .
C103 H10D 0.98 .
C103 H10E 0.98 .
C103 H10F 0.98 .
C104 N9 1.142(7) .
C104 C105 1.463(8) .
C105 H10G 0.98 .
C105 H10H 0.98 .
C105 H10I 0.98 .
C111 C121 1.404(6) .
C111 C151 1.404(6) .
C111 Mn1 2.181(4) .
C111 H111 0.95 .
C112 C122 1.392(6) .
C112 C152 1.436(5) .
C112 Mn2 2.152(3) .
C112 H112 0.95 .
C121 C131 1.425(6) .
C121 Mn1 2.175(4) .
C121 H121 0.95 .
C122 C132 1.421(5) .
C122 Mn2 2.161(3) .
C122 H122 0.95 .
C131 C141 1.411(6) .
C131 Mn1 2.142(4) .
C131 H131 0.95 .
C132 C142 1.417(5) .
C132 Mn2 2.154(4) .
C132 H132 0.95 .
C141 C151 1.423(5) .
C141 Mn1 2.138(4) .
C141 H141 0.95 .
C142 C152 1.394(5) .
C142 Mn2 2.123(3) .
C142 H142 0.95 .
C151 Mn1 2.163(4) .
C151 H151 0.95 .
C152 Mn2 2.116(3) .
C152 H152 0.95 .
C211 C221 1.387(5) .
C211 C261 1.394(4) .
C211 N11 1.447(4) .
C212 C262 1.390(4) .
C212 C222 1.396(4) .
C212 N12 1.446(4) .
C221 C231 1.395(5) .
C221 C271 1.506(4) .
C222 C232 1.380(5) .
C222 C272 1.510(5) .
C231 C241 1.388(5) .
C231 H231 0.95 .
C232 C242 1.391(6) .
C232 H232 0.95 .
C241 C251 1.385(5) .
C241 C281 1.513(5) .
C242 C252 1.382(5) .
C242 C282 1.514(5) .
C251 C261 1.399(5) .
C251 H251 0.95 .
C252 C262 1.395(4) .
C252 H252 0.95 .
C261 C291 1.503(5) .
C262 C292 1.501(5) .
C271 H27A 0.98 .
C271 H27B 0.98 .
C271 H27C 0.98 .
C272 H27D 0.98 .
C272 H27E 0.98 .
C272 H27F 0.98 .
C281 H28A 0.98 .
C281 H28B 0.98 .
C281 H28C 0.98 .
C282 H28D 0.98 .
C282 H28E 0.98 .
C282 H28F 0.98 .
C291 H29A 0.98 .
C291 H29B 0.98 .
C291 H29C 0.98 .
C292 H29D 0.98 .
C292 H29E 0.98 .
C292 H29F 0.98 .
C311 C361 1.389(5) .
C311 C321 1.406(4) .
C311 N21 1.444(4) .
C312 C362 1.391(4) .
C312 C322 1.404(4) .
C312 N22 1.443(4) .
C321 C331 1.398(5) .
C321 C371 1.505(5) .
C322 C332 1.394(5) .
C322 C372 1.495(5) .
C331 C341 1.389(5) .
C331 H331 0.95 .
C332 C342 1.379(5) .
C332 H332 0.95 .
C341 C351 1.381(5) .
C341 C381 1.518(5) .
C342 C352 1.391(5) .
C342 C382 1.508(5) .
C351 C361 1.407(5) .
C351 H351 0.95 .
C352 C362 1.400(4) .
C352 H352 0.95 .
C361 C391 1.504(5) .
C362 C392 1.503(5) .
C371 H37A 0.98 .
C371 H37B 0.98 .
C371 H37C 0.98 .
C372 H37D 0.98 .
C372 H37E 0.98 .
C372 H37F 0.98 .
C381 H38A 0.98 .
C381 H38B 0.98 .
C381 H38C 0.98 .
C382 H38D 0.98 .
C382 H38E 0.98 .
C382 H38F 0.98 .
C391 H39A 0.98 .
C391 H39B 0.98 .
C391 H39C 0.98 .
C392 H39D 0.98 .
C392 H39E 0.98 .
C392 H39F 0.98 .
N3 Cu2 2.039(3) .
N4 Cu2 2.030(3) .
O6 Cu2 1.9915(19) .
O6 Cu1 2.187(2) .
O31 Cu1 2.1808(19) .
O32 Cu1 2.1670(18) .
O41 Cu2 1.948(2) .
O42 Cu2 2.160(2) .
Cu1 O32 2.1670(18) 2_665
Cu1 O31 2.1807(19) 2_665
Cu1 O6 2.187(2) 2_665
