#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:57:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179820 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/16/7011697.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_7011697
loop_
_publ_author_name
'Rodríguez, Montserrat'
'Llobet, Antoni'
'Corbella, Montserrat'
'Müller, Peter'
'Usón, Miguel Angel'
'Martell, Arthur E.'
'Reibenspies, Joseph'
_publ_section_title
;
 Solvent controlled nuclearity in Cu(ii) complexes linked by the
 CO32− ligand: synthesis, structure and magnetic properties
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2900
_journal_paper_doi               10.1039/b203057h
_journal_year                    2002
_chemical_formula_moiety
'[Cu4(m4-CO3)(m-Cl)2(ClO4)2(dpt)4(OH2)](ClO4)2.3CH3OH'
_chemical_formula_sum            'C28 H80 Cl6 Cu4 N12 O22'
_chemical_formula_weight         1403.90
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.798(3)
_cell_length_b                   17.105(3)
_cell_length_c                   25.802(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    133(2)
_cell_volume                     5617(2)
_computing_cell_refinement       'Siemens SAINT (V. 5.00, Siemens 1998)'
_computing_data_collection       'Siemens SMART (V. 4.202, Siemens 1996)'
_computing_data_reduction        'Siemens SAINT (V. 5.00, Siemens 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean '8192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
'Stoe Siemens-Huber four circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9571
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_type   'multi-scan, semiempirical (SADABS)'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         9571
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+15.0174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                7740
_reflns_number_total             9571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203057h.txt
_cod_data_source_block           m-te
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+15.0174P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+15.0174P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011697
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.37922(8) 0.19098(6) 0.55573(4) 0.0242(2) Uani 1 d . . .
O31 O 0.3959(3) 0.1550(2) 0.60604(11) 0.0395(8) Uani 1 d . . .
O32 O 0.3242(3) 0.26342(19) 0.55875(13) 0.0381(8) Uani 1 d . . .
O33 O 0.3169(3) 0.1386(2) 0.52114(13) 0.0444(9) Uani 1 d . . .
O34 O 0.4769(3) 0.2049(2) 0.53587(14) 0.0480(10) Uani 1 d . . .
Cl4 Cl 0.11082(9) 0.29612(6) 0.17925(4) 0.0279(3) Uani 1 d . . .
O41 O 0.1621(3) 0.2972(2) 0.13322(12) 0.0422(9) Uani 1 d . . .
O42 O 0.0957(3) 0.21632(19) 0.19489(14) 0.0444(9) Uani 1 d . . .
O43 O 0.1747(4) 0.3344(2) 0.22044(13) 0.0617(12) Uani 1 d . . .
O44 O 0.0126(3) 0.3354(3) 0.17101(16) 0.0630(12) Uani 1 d . . .
Cl5 Cl 0.39159(11) 0.53741(7) 0.40672(4) 0.0355(3) Uani 1 d . . .
O51 O 0.3677(3) 0.45411(17) 0.40249(12) 0.0321(8) Uani 1 d . . .
O52 O 0.4881(5) 0.5493(3) 0.4341(3) 0.132(3) Uani 1 d . . .
O53 O 0.3106(6) 0.5719(3) 0.4324(2) 0.119(2) Uani 1 d . . .
O54 O 0.3858(4) 0.5697(2) 0.35641(15) 0.0669(13) Uani 1 d . . .
Cl6 Cl -0.17315(9) 0.52885(7) 0.14410(4) 0.0305(3) Uani 1 d . . .
O62 O -0.1858(4) 0.5031(2) 0.09130(13) 0.0577(11) Uani 1 d . . .
O61 O -0.1995(3) 0.6115(2) 0.14395(13) 0.0467(9) Uani 1 d . . .
O63 O -0.2422(5) 0.4894(3) 0.17322(17) 0.0958(19) Uani 1 d . . .
O64 O -0.0687(4) 0.5235(4) 0.1669(2) 0.109(2) Uani 1 d . . .
O7 O 0.2546(3) -0.1573(2) 0.43984(14) 0.0545(11) Uani 1 d . . .
H7 H 0.2411 -0.1111 0.4302 0.082 Uiso 1 calc R . .
C7 C 0.2576(5) -0.2053(4) 0.3960(2) 0.0668(19) Uani 1 d . . .
H7A H 0.1974 -0.1934 0.3705 0.100 Uiso 1 calc R . .
H7B H 0.2546 -0.2602 0.4065 0.100 Uiso 1 calc R . .
H7C H 0.3230 -0.1958 0.3803 0.100 Uiso 1 calc R . .
O8 O 0.2599(3) 0.49442(19) 0.23530(12) 0.0372(8) Uani 1 d . . .
H8 H 0.2428 0.4760 0.2054 0.056 Uiso 1 calc R . .
C8 C 0.3057(4) 0.5695(3) 0.2308(2) 0.0434(13) Uani 1 d . . .
H8A H 0.3024 0.5985 0.2633 0.065 Uiso 1 calc R . .
H8B H 0.2671 0.5981 0.2020 0.065 Uiso 1 calc R . .
H8C H 0.3792 0.5636 0.2240 0.065 Uiso 1 calc R . .
O9 O 0.2391(3) 0.4679(2) 0.13155(14) 0.0529(10) Uani 1 d . . .
H9 H 0.2467 0.4201 0.1253 0.079 Uiso 1 calc R . .
C9 C 0.1410(5) 0.4920(3) 0.1103(2) 0.0521(15) Uani 1 d . . .
H9A H 0.1270 0.5446 0.1230 0.078 Uiso 1 calc R . .
H9B H 0.0877 0.4557 0.1206 0.078 Uiso 1 calc R . .
H9C H 0.1387 0.4929 0.0722 0.078 Uiso 1 calc R . .
C1A C 0.3512(4) 0.1160(3) 0.23261(17) 0.0293(10) Uani 1 d . . .
H1AA H 0.2976 0.0746 0.2257 0.035 Uiso 1 calc R A 1
H1AB H 0.4140 0.0925 0.2523 0.035 Uiso 1 calc R A 1
C1B C 0.3805(4) 0.1486(3) 0.18151(17) 0.0303(11) Uani 1 d . . .
H1BA H 0.3968 0.1046 0.1588 0.036 Uiso 1 calc R . .
H1BB H 0.3192 0.1768 0.1639 0.036 Uiso 1 calc R . .
C1C C 0.4736(4) 0.2035(3) 0.18780(16) 0.0269(10) Uani 1 d . . .
H1CA H 0.5312 0.1782 0.2103 0.032 Uiso 1 calc R B 1
H1CB H 0.4986 0.2122 0.1532 0.032 Uiso 1 calc R B 1
C1D C 0.5451(3) 0.3305(3) 0.20934(17) 0.0269(10) Uani 1 d . . .
H1DA H 0.5672 0.3290 0.1737 0.032 Uiso 1 calc R C 1
H1DB H 0.6029 0.3080 0.2333 0.032 Uiso 1 calc R C 1
C1E C 0.5293(4) 0.4153(3) 0.22445(17) 0.0280(10) Uani 1 d . . .
H1EA H 0.5902 0.4464 0.2156 0.034 Uiso 1 calc R . .
H1EB H 0.4659 0.4359 0.2036 0.034 Uiso 1 calc R . .
C1F C 0.5171(4) 0.4261(3) 0.28154(17) 0.0321(11) Uani 1 d . . .
H1FA H 0.5770 0.4014 0.3028 0.039 Uiso 1 calc R D 1
H1FB H 0.5173 0.4826 0.2900 0.039 Uiso 1 calc R D 1
C2A C 0.4864(4) 0.0463(2) 0.41174(18) 0.0304(11) Uani 1 d . . .
H2AA H 0.5058 0.0446 0.3756 0.036 Uiso 1 calc R E 1
H2AB H 0.4433 -0.0004 0.4173 0.036 Uiso 1 calc R E 1
C2B C 0.5848(4) 0.0451(3) 0.4496(2) 0.0373(12) Uani 1 d . . .
H2BA H 0.6176 -0.0072 0.4486 0.045 Uiso 1 calc R . .
H2BB H 0.5650 0.0533 0.4853 0.045 Uiso 1 calc R . .
C2C C 0.6650(4) 0.1062(3) 0.43860(19) 0.0321(11) Uani 1 d . . .
H2CA H 0.7333 0.0928 0.4583 0.039 Uiso 1 calc R F 1
H2CB H 0.6746 0.1048 0.4010 0.039 Uiso 1 calc R F 1
C2D C 0.7223(3) 0.2404(3) 0.44253(19) 0.0332(11) Uani 1 d . . .
H2DA H 0.7241 0.2452 0.4044 0.040 Uiso 1 calc R G 1
H2DB H 0.7897 0.2171 0.4572 0.040 Uiso 1 calc R G 1
C2E C 0.7126(4) 0.3213(3) 0.4654(2) 0.0404(13) Uani 1 d . . .
H2EA H 0.7038 0.3161 0.5029 0.048 Uiso 1 calc R . .
H2EB H 0.7789 0.3501 0.4626 0.048 Uiso 1 calc R . .
C2F C 0.6223(4) 0.3689(3) 0.4395(2) 0.0375(12) Uani 1 d . . .
H2FA H 0.6251 0.4226 0.4539 0.045 Uiso 1 calc R H 1
H2FB H 0.6280 0.3724 0.4016 0.045 Uiso 1 calc R H 1
C3A C 0.1832(4) 0.4593(3) 0.51321(18) 0.0371(12) Uani 1 d . . .
H3AA H 0.1241 0.4808 0.4897 0.044 Uiso 1 calc R I 1
H3AB H 0.2353 0.5015 0.5212 0.044 Uiso 1 calc R I 1
C3B C 0.1431(4) 0.4314(3) 0.56307(18) 0.0399(13) Uani 1 d . . .
H3BA H 0.2017 0.4061 0.5850 0.048 Uiso 1 calc R . .
H3BB H 0.1208 0.4774 0.5824 0.048 Uiso 1 calc R . .
C3C C 0.0528(4) 0.3748(3) 0.55539(17) 0.0335(12) Uani 1 d . . .
H3CA H 0.0245 0.3669 0.5893 0.040 Uiso 1 calc R J 1
H3CB H -0.0036 0.3985 0.5312 0.040 Uiso 1 calc R J 1
C3D C -0.0136(3) 0.2458(3) 0.53429(17) 0.0305(11) Uani 1 d . . .
H3DA H -0.0699 0.2666 0.5088 0.037 Uiso 1 calc R K 1
H3DB H -0.0394 0.2481 0.5691 0.037 Uiso 1 calc R K 1
C3E C 0.0053(4) 0.1615(3) 0.52122(18) 0.0344(12) Uani 1 d . . .
H3EA H -0.0566 0.1304 0.5287 0.041 Uiso 1 calc R . .
H3EB H 0.0664 0.1422 0.5444 0.041 Uiso 1 calc R . .
C3F C 0.0255(4) 0.1473(3) 0.46542(18) 0.0301(11) Uani 1 d . . .
H3FA H 0.0298 0.0904 0.4590 0.036 Uiso 1 calc R L 1
H3FB H -0.0333 0.1687 0.4416 0.036 Uiso 1 calc R L 1
C4A C -0.0783(4) 0.2123(3) 0.30677(19) 0.0355(12) Uani 1 d . . .
H4AA H -0.1033 0.2163 0.3417 0.043 Uiso 1 calc R M 1
H4AB H -0.0840 0.1570 0.2955 0.043 Uiso 1 calc R M 1
C4B C -0.1459(4) 0.2632(3) 0.2685(2) 0.0386(12) Uani 1 d . . .
H4BA H -0.1167 0.2615 0.2345 0.046 Uiso 1 calc R . .
H4BB H -0.2175 0.2405 0.2634 0.046 Uiso 1 calc R . .
C4C C -0.1545(4) 0.3475(3) 0.2847(2) 0.0369(12) Uani 1 d . . .
H4CA H -0.2095 0.3732 0.2607 0.044 Uiso 1 calc R N 1
H4CB H -0.1776 0.3491 0.3201 0.044 Uiso 1 calc R N 1
C4D C -0.0796(4) 0.4760(3) 0.29646(18) 0.0334(11) Uani 1 d . . .
H4DA H -0.1010 0.4789 0.3322 0.040 Uiso 1 calc R O 1
H4DB H -0.1403 0.4930 0.2721 0.040 Uiso 1 calc R O 1
C4E C 0.0102(4) 0.5324(3) 0.2923(2) 0.0398(13) Uani 1 d . . .
H4EA H -0.0171 0.5864 0.2934 0.048 Uiso 1 calc R . .
H4EB H 0.0372 0.5250 0.2581 0.048 Uiso 1 calc R . .
C4F C 0.1011(4) 0.5234(3) 0.33492(19) 0.0359(12) Uani 1 d . . .
H4FA H 0.1523 0.5662 0.3324 0.043 Uiso 1 calc R P 1
H4FB H 0.0746 0.5263 0.3696 0.043 Uiso 1 calc R P 1
N11A N 0.3095(3) 0.1787(2) 0.26391(14) 0.0250(8) Uani 0.67 d P Q 1
H11A H 0.2935 0.1565 0.2946 0.030 Uiso 0.67 calc PR Q 1
H11B H 0.2470 0.1950 0.2463 0.030 Uiso 0.67 calc PR Q 1
N12A N 0.4506(3) 0.2808(2) 0.21072(13) 0.0214(8) Uani 0.67 d P Q 1
H12A H 0.3976 0.3037 0.1883 0.026 Uiso 0.67 calc PR Q 1
N13A N 0.4180(3) 0.3907(2) 0.29415(14) 0.0267(9) Uani 0.67 d P Q 1
H13A H 0.3638 0.4161 0.2748 0.032 Uiso 0.67 calc PR Q 1
H13B H 0.4114 0.4010 0.3286 0.032 Uiso 0.67 calc PR Q 1
N21A N 0.4246(3) 0.1178(2) 0.41901(14) 0.0265(8) Uani 0.67 d P Q 1
H21A H 0.3963 0.1127 0.4502 0.032 Uiso 0.67 calc PR Q 1
H21B H 0.3692 0.1182 0.3932 0.032 Uiso 0.67 calc PR Q 1
N22A N 0.6353(3) 0.1869(2) 0.45270(13) 0.0224(8) Uani 0.67 d P Q 1
H22A H 0.6317 0.1872 0.4885 0.027 Uiso 0.67 calc PR Q 1
N23A N 0.5213(3) 0.3316(2) 0.44856(14) 0.0260(8) Uani 0.67 d P Q 1
H23A H 0.4677 0.3638 0.4349 0.031 Uiso 0.67 calc PR Q 1
H23B H 0.5179 0.3291 0.4840 0.031 Uiso 0.67 calc PR Q 1
N31A N 0.2324(3) 0.3943(2) 0.48710(14) 0.0271(9) Uani 0.67 d P R 1
H31A H 0.2887 0.3768 0.5091 0.033 Uiso 0.67 calc PR R 1
H31B H 0.2586 0.4140 0.4579 0.033 Uiso 0.67 calc PR R 1
N32A N 0.0800(3) 0.2977(2) 0.53451(12) 0.0221(8) Uani 0.67 d P R 1
H32A H 0.1315 0.2764 0.5585 0.027 Uiso 0.67 calc PR R 1
N33A N 0.1249(3) 0.1852(2) 0.45496(13) 0.0230(8) Uani 0.67 d P R 1
H33A H 0.1354 0.1742 0.4210 0.028 Uiso 0.67 calc PR R 1
H33B H 0.1783 0.1613 0.4758 0.028 Uiso 0.67 calc PR R 1
N41A N 0.0327(3) 0.2381(2) 0.30937(14) 0.0253(8) Uani 0.67 d P R 1
H41A H 0.0543 0.2316 0.2767 0.030 Uiso 0.67 calc PR R 1
H41B H 0.0720 0.2044 0.3314 0.030 Uiso 0.67 calc PR R 1
N42A N -0.0551(3) 0.3932(2) 0.28486(13) 0.0255(8) Uani 0.67 d P R 1
H42A H -0.0362 0.3920 0.2510 0.031 Uiso 0.67 calc PR R 1
N43A N 0.1528(3) 0.4472(2) 0.32895(14) 0.0261(8) Uani 0.67 d P R 1
H43A H 0.2091 0.4444 0.3541 0.031 Uiso 0.67 calc PR R 1
H43B H 0.1795 0.4476 0.2972 0.031 Uiso 0.67 calc PR R 1
N11B N 0.3095(3) 0.1787(2) 0.26391(14) 0.0250(8) Uani 0.33 d P Q 2
H11C H 0.2978 0.1572 0.2955 0.030 Uiso 0.33 calc PR Q 2
H11D H 0.2448 0.1926 0.2475 0.030 Uiso 0.33 calc PR Q 2
N12B N 0.4506(3) 0.2808(2) 0.21072(13) 0.0214(8) Uani 0.33 d P Q 2
H12B H 0.3992 0.3035 0.1873 0.026 Uiso 0.33 calc PR Q 2
N13B N 0.4180(3) 0.3907(2) 0.29415(14) 0.0267(9) Uani 0.33 d P Q 2
H13C H 0.3640 0.4190 0.2769 0.032 Uiso 0.33 calc PR Q 2
H13D H 0.4142 0.3981 0.3292 0.032 Uiso 0.33 calc PR Q 2
N21B N 0.4246(3) 0.1178(2) 0.41901(14) 0.0265(8) Uani 0.33 d P Q 2
H21C H 0.3945 0.1114 0.4496 0.032 Uiso 0.33 calc PR Q 2
H21D H 0.3704 0.1184 0.3926 0.032 Uiso 0.33 calc PR Q 2
N22B N 0.6353(3) 0.1869(2) 0.45270(13) 0.0224(8) Uani 0.33 d P Q 2
H22B H 0.6337 0.1867 0.4886 0.027 Uiso 0.33 calc PR Q 2
N23B N 0.5213(3) 0.3316(2) 0.44856(14) 0.0260(8) Uani 0.33 d P Q 2
H23C H 0.4683 0.3641 0.4346 0.031 Uiso 0.33 calc PR Q 2
H23D H 0.5179 0.3306 0.4840 0.031 Uiso 0.33 calc PR Q 2
N31B N 0.2324(3) 0.3943(2) 0.48710(14) 0.0271(9) Uani 0.33 d P Q 2
H31C H 0.2901 0.3783 0.5087 0.033 Uiso 0.33 calc PR Q 2
H31D H 0.2568 0.4140 0.4575 0.033 Uiso 0.33 calc PR Q 2
N32B N 0.0800(3) 0.2977(2) 0.53451(12) 0.0221(8) Uani 0.33 d P Q 2
H32B H 0.1302 0.2766 0.5592 0.027 Uiso 0.33 calc PR Q 2
N33B N 0.1249(3) 0.1852(2) 0.45496(13) 0.0230(8) Uani 0.33 d P Q 2
H33C H 0.1337 0.1754 0.4206 0.028 Uiso 0.33 calc PR Q 2
H33D H 0.1782 0.1595 0.4747 0.028 Uiso 0.33 calc PR Q 2
N41B N 0.0327(3) 0.2381(2) 0.30937(14) 0.0253(8) Uani 0.33 d P Q 2
H41C H 0.0553 0.2295 0.2771 0.030 Uiso 0.33 calc PR Q 2
H41D H 0.0716 0.2059 0.3325 0.030 Uiso 0.33 calc PR Q 2
N42B N -0.0551(3) 0.3932(2) 0.28486(13) 0.0255(8) Uani 0.33 d P Q 2
H42B H -0.0374 0.3924 0.2508 0.031 Uiso 0.33 calc PR Q 2
N43B N 0.1528(3) 0.4472(2) 0.32895(14) 0.0261(8) Uani 0.33 d P Q 2
H43C H 0.2071 0.4434 0.3552 0.031 Uiso 0.33 calc PR Q 2
H43D H 0.1824 0.4486 0.2980 0.031 Uiso 0.33 calc PR Q 2
Cu1A Cu 0.3968(5) 0.2770(4) 0.2831(3) 0.0323(12) Uani 0.67 d PD Q 1
Cu2A Cu 0.4941(4) 0.2244(3) 0.41905(15) 0.0339(13) Uani 0.67 d PD Q 1
Cu3A Cu 0.1418(3) 0.3007(2) 0.46494(14) 0.0175(7) Uani 0.67 d PD R 1
Cu4A Cu 0.0707(4) 0.3486(2) 0.33289(17) 0.0263(11) Uani 0.67 d PD R 1
Cl1A Cl 0.54168(19) 0.2219(2) 0.33077(12) 0.0255(6) Uani 0.67 d PD Q 1
Cl2A Cl -0.0304(2) 0.3642(3) 0.41655(15) 0.0269(7) Uani 0.67 d PD R 1
O1A O 0.2810(4) 0.2894(3) 0.33037(16) 0.0213(10) Uani 0.67 d P Q 1
O2A O 0.3369(4) 0.2631(3) 0.41468(16) 0.0204(10) Uani 0.67 d P Q 1
O3A O 0.1769(3) 0.3083(2) 0.39104(14) 0.0182(9) Uani 0.67 d P R 1
Cu1B Cu 0.3873(9) 0.2740(6) 0.2785(5) 0.0156(13) Uani 0.33 d PD Q 2
Cu2B Cu 0.4883(8) 0.2238(6) 0.4215(2) 0.0145(17) Uani 0.33 d PD Q 2
Cu3B Cu 0.1489(9) 0.3008(6) 0.4669(4) 0.049(3) Uani 0.33 d PD Q 2
Cu4B Cu 0.0685(7) 0.3478(4) 0.3295(3) 0.030(2) Uani 0.33 d PD Q 2
Cl1B Cl 0.5839(4) 0.2231(4) 0.3264(2) 0.0246(12) Uani 0.33 d PD Q 2
Cl2B Cl 0.0057(4) 0.3557(5) 0.4119(3) 0.0257(14) Uani 0.33 d PD Q 2
O1B O 0.2780(8) 0.2837(5) 0.4255(3) 0.0193(19) Uani 0.33 d P Q 2
O2B O 0.2158(8) 0.2972(5) 0.3403(3) 0.022(2) Uani 0.33 d P Q 2
O3B O 0.3798(6) 0.2627(5) 0.3625(3) 0.0166(18) Uani 0.33 d P Q 2
C0 C 0.2752(3) 0.2845(2) 0.37785(15) 0.0189(9) Uani 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'
Cl Cl 0.1484 0.1585 '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
O34 Cl3 O32 109.3(2) . . ?
O34 Cl3 O31 110.2(2) . . ?
O32 Cl3 O31 110.5(2) . . ?
O34 Cl3 O33 109.3(2) . . ?
O32 Cl3 O33 109.1(2) . . ?
O31 Cl3 O33 108.3(2) . . ?
O41 Cl4 O44 110.4(2) . . ?
O41 Cl4 O43 109.8(2) . . ?
O44 Cl4 O43 108.8(3) . . ?
O41 Cl4 O42 109.5(2) . . ?
O44 Cl4 O42 110.3(2) . . ?
O43 Cl4 O42 108.0(2) . . ?
O52 Cl5 O54 112.0(4) . . ?
O52 Cl5 O53 111.2(5) . . ?
O54 Cl5 O53 107.3(3) . . ?
O52 Cl5 O51 110.7(3) . . ?
O54 Cl5 O51 108.9(2) . . ?
O53 Cl5 O51 106.5(3) . . ?
O63 Cl6 O64 111.8(4) . . ?
O63 Cl6 O62 110.6(3) . . ?
O64 Cl6 O62 112.8(3) . . ?
O63 Cl6 O61 108.2(3) . . ?
O64 Cl6 O61 105.9(3) . . ?
O62 Cl6 O61 107.2(2) . . ?
C7 O7 H7 109.5 . . ?
O7 C7 H7A 109.5 . . ?
O7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O7 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 O8 H8 109.5 . . ?
O8 C8 H8A 109.5 . . ?
O8 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O8 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O9 H9 109.5 . . ?
O9 C9 H9A 109.5 . . ?
O9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O9 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N11A C1A C1B 110.2(4) . . ?
N11A C1A H1AA 109.6 . . ?
C1B C1A H1AA 109.6 . . ?
N11A C1A H1AB 109.6 . . ?
C1B C1A H1AB 109.6 . . ?
H1AA C1A H1AB 108.1 . . ?
C1C C1B C1A 113.5(4) . . ?
C1C C1B H1BA 108.9 . . ?
C1A C1B H1BA 108.9 . . ?
C1C C1B H1BB 108.9 . . ?
C1A C1B H1BB 108.9 . . ?
H1BA C1B H1BB 107.7 . . ?
N12A C1C C1B 114.1(4) . . ?
N12A C1C H1CA 108.7 . . ?
C1B C1C H1CA 108.7 . . ?
N12A C1C H1CB 108.7 . . ?
C1B C1C H1CB 108.7 . . ?
H1CA C1C H1CB 107.6 . . ?
N12A C1D C1E 114.1(3) . . ?
N12A C1D H1DA 108.7 . . ?
C1E C1D H1DA 108.7 . . ?
N12A C1D H1DB 108.7 . . ?
C1E C1D H1DB 108.7 . . ?
H1DA C1D H1DB 107.6 . . ?
C1F C1E C1D 113.4(4) . . ?
C1F C1E H1EA 108.9 . . ?
C1D C1E H1EA 108.9 . . ?
C1F C1E H1EB 108.9 . . ?
C1D C1E H1EB 108.9 . . ?
H1EA C1E H1EB 107.7 . . ?
N13A C1F C1E 110.2(4) . . ?
N13A C1F H1FA 109.6 . . ?
C1E C1F H1FA 109.6 . . ?
N13A C1F H1FB 109.6 . . ?
C1E C1F H1FB 109.6 . . ?
H1FA C1F H1FB 108.1 . . ?
N21A C2A C2B 110.5(4) . . ?
N21A C2A H2AA 109.5 . . ?
C2B C2A H2AA 109.5 . . ?
N21A C2A H2AB 109.5 . . ?
C2B C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
C2A C2B C2C 113.9(4) . . ?
C2A C2B H2BA 108.8 . . ?
C2C C2B H2BA 108.8 . . ?
C2A C2B H2BB 108.8 . . ?
C2C C2B H2BB 108.8 . . ?
H2BA C2B H2BB 107.7 . . ?
N22A C2C C2B 113.5(4) . . ?
N22A C2C H2CA 108.9 . . ?
C2B C2C H2CA 108.9 . . ?
N22A C2C H2CB 108.9 . . ?
C2B C2C H2CB 108.9 . . ?
H2CA C2C H2CB 107.7 . . ?
N22A C2D C2E 113.6(4) . . ?
N22A C2D H2DA 108.8 . . ?
C2E C2D H2DA 108.8 . . ?
N22A C2D H2DB 108.8 . . ?
C2E C2D H2DB 108.8 . . ?
H2DA C2D H2DB 107.7 . . ?
C2F C2E C2D 114.2(4) . . ?
C2F C2E H2EA 108.7 . . ?
C2D C2E H2EA 108.7 . . ?
C2F C2E H2EB 108.7 . . ?
C2D C2E H2EB 108.7 . . ?
H2EA C2E H2EB 107.6 . . ?
N23A C2F C2E 109.8(4) . . ?
N23A C2F H2FA 109.7 . . ?
C2E C2F H2FA 109.7 . . ?
N23A C2F H2FB 109.7 . . ?
C2E C2F H2FB 109.7 . . ?
H2FA C2F H2FB 108.2 . . ?
N31A C3A C3B 110.5(4) . . ?
N31A C3A H3AA 109.6 . . ?
C3B C3A H3AA 109.6 . . ?
N31A C3A H3AB 109.6 . . ?
C3B C3A H3AB 109.6 . . ?
H3AA C3A H3AB 108.1 . . ?
C3C C3B C3A 114.5(4) . . ?
C3C C3B H3BA 108.6 . . ?
C3A C3B H3BA 108.6 . . ?
C3C C3B H3BB 108.6 . . ?
C3A C3B H3BB 108.6 . . ?
H3BA C3B H3BB 107.6 . . ?
N32A C3C C3B 114.5(4) . . ?
N32A C3C H3CA 108.6 . . ?
C3B C3C H3CA 108.6 . . ?
N32A C3C H3CB 108.6 . . ?
C3B C3C H3CB 108.6 . . ?
H3CA C3C H3CB 107.6 . . ?
N32A C3D C3E 115.1(4) . . ?
N32A C3D H3DA 108.5 . . ?
C3E C3D H3DA 108.5 . . ?
N32A C3D H3DB 108.5 . . ?
C3E C3D H3DB 108.5 . . ?
H3DA C3D H3DB 107.5 . . ?
C3D C3E C3F 114.5(4) . . ?
C3D C3E H3EA 108.6 . . ?
C3F C3E H3EA 108.6 . . ?
C3D C3E H3EB 108.6 . . ?
C3F C3E H3EB 108.6 . . ?
H3EA C3E H3EB 107.6 . . ?
N33A C3F C3E 109.9(4) . . ?
N33A C3F H3FA 109.7 . . ?
C3E C3F H3FA 109.7 . . ?
N33A C3F H3FB 109.7 . . ?
C3E C3F H3FB 109.7 . . ?
H3FA C3F H3FB 108.2 . . ?
N41A C4A C4B 109.7(4) . . ?
N41A C4A H4AA 109.7 . . ?
C4B C4A H4AA 109.7 . . ?
N41A C4A H4AB 109.7 . . ?
C4B C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
C4C C4B C4A 114.9(4) . . ?
C4C C4B H4BA 108.5 . . ?
C4A C4B H4BA 108.5 . . ?
C4C C4B H4BB 108.5 . . ?
C4A C4B H4BB 108.5 . . ?
H4BA C4B H4BB 107.5 . . ?
N42A C4C C4B 114.6(4) . . ?
N42A C4C H4CA 108.6 . . ?
C4B C4C H4CA 108.6 . . ?
N42A C4C H4CB 108.6 . . ?
C4B C4C H4CB 108.6 . . ?
H4CA C4C H4CB 107.6 . . ?
N42A C4D C4E 114.5(4) . . ?
N42A C4D H4DA 108.6 . . ?
C4E C4D H4DA 108.6 . . ?
N42A C4D H4DB 108.6 . . ?
C4E C4D H4DB 108.6 . . ?
H4DA C4D H4DB 107.6 . . ?
C4D C4E C4F 114.4(4) . . ?
C4D C4E H4EA 108.7 . . ?
C4F C4E H4EA 108.7 . . ?
C4D C4E H4EB 108.7 . . ?
C4F C4E H4EB 108.7 . . ?
H4EA C4E H4EB 107.6 . . ?
N43A C4F C4E 109.3(4) . . ?
N43A C4F H4FA 109.8 . . ?
C4E C4F H4FA 109.8 . . ?
N43A C4F H4FB 109.8 . . ?
C4E C4F H4FB 109.8 . . ?
H4FA C4F H4FB 108.3 . . ?
C1A N11A Cu1A 120.6(3) . . ?
C1A N11A H11A 107.2 . . ?
Cu1A N11A H11A 107.2 . . ?
C1A N11A H11B 107.2 . . ?
Cu1A N11A H11B 107.2 . . ?
H11A N11A H11B 106.8 . . ?
C1D N12A C1C 107.6(3) . . ?
C1D N12A Cu1A 113.1(3) . . ?
C1C N12A Cu1A 115.5(3) . . ?
C1D N12A H12A 106.7 . . ?
C1C N12A H12A 106.7 . . ?
Cu1A N12A H12A 106.7 . . ?
C1F N13A Cu1A 118.8(3) . . ?
C1F N13A H13A 107.6 . . ?
Cu1A N13A H13A 107.6 . . ?
C1F N13A H13B 107.6 . . ?
Cu1A N13A H13B 107.6 . . ?
H13A N13A H13B 107.1 . . ?
C2A N21A Cu2A 120.1(3) . . ?
C2A N21A H21A 107.3 . . ?
Cu2A N21A H21A 107.3 . . ?
C2A N21A H21B 107.3 . . ?
Cu2A N21A H21B 107.3 . . ?
H21A N21A H21B 106.9 . . ?
C2D N22A C2C 108.3(3) . . ?
C2D N22A Cu2A 112.4(3) . . ?
C2C N22A Cu2A 115.3(3) . . ?
C2D N22A H22A 106.8 . . ?
C2C N22A H22A 106.8 . . ?
Cu2A N22A H22A 106.8 . . ?
C2F N23A Cu2A 117.0(3) . . ?
C2F N23A H23A 108.0 . . ?
Cu2A N23A H23A 108.0 . . ?
C2F N23A H23B 108.0 . . ?
Cu2A N23A H23B 108.0 . . ?
H23A N23A H23B 107.3 . . ?
C3A N31A Cu3A 117.8(3) . . ?
C3A N31A H31A 107.9 . . ?
Cu3A N31A H31A 107.9 . . ?
C3A N31A H31B 107.9 . . ?
Cu3A N31A H31B 107.9 . . ?
H31A N31A H31B 107.2 . . ?
C3C N32A C3D 108.3(3) . . ?
C3C N32A Cu3A 115.2(3) . . ?
C3D N32A Cu3A 113.5(3) . . ?
C3C N32A H32A 106.4 . . ?
C3D N32A H32A 106.4 . . ?
Cu3A N32A H32A 106.4 . . ?
C3F N33A Cu3A 119.6(3) . . ?
C3F N33A H33A 107.4 . . ?
Cu3A N33A H33A 107.4 . . ?
C3F N33A H33B 107.4 . . ?
Cu3A N33A H33B 107.4 . . ?
H33A N33A H33B 107.0 . . ?
C4A N41A Cu4A 119.3(3) . . ?
C4A N41A H41A 107.5 . . ?
Cu4A N41A H41A 107.5 . . ?
C4A N41A H41B 107.5 . . ?
Cu4A N41A H41B 107.5 . . ?
H41A N41A H41B 107.0 . . ?
C4D N42A C4C 107.6(4) . . ?
C4D N42A Cu4A 113.4(3) . . ?
C4C N42A Cu4A 114.7(3) . . ?
C4D N42A H42A 106.9 . . ?
C4C N42A H42A 106.9 . . ?
Cu4A N42A H42A 106.9 . . ?
C4F N43A Cu4A 119.8(3) . . ?
C4F N43A H43A 107.4 . . ?
Cu4A N43A H43A 107.4 . . ?
C4F N43A H43B 107.4 . . ?
Cu4A N43A H43B 107.4 . . ?
H43A N43A H43B 106.9 . . ?
N13A Cu1A O1A 84.7(3) . . ?
N13A Cu1A N11A 154.5(3) . . ?
O1A Cu1A N11A 79.5(3) . . ?
N13A Cu1A N12A 92.6(3) . . ?
O1A Cu1A N12A 151.4(3) . . ?
N11A Cu1A N12A 91.9(3) . . ?
N13A Cu1A Cl1A 103.5(3) . . ?
O1A Cu1A Cl1A 108.6(3) . . ?
N11A Cu1A Cl1A 100.4(3) . . ?
N12A Cu1A Cl1A 99.8(3) . . ?
N23A Cu2A N22A 90.8(3) . . ?
N23A Cu2A N21A 151.9(3) . . ?
N22A Cu2A N21A 95.0(3) . . ?
N23A Cu2A O2A 81.9(3) . . ?
N22A Cu2A O2A 157.7(3) . . ?
N21A Cu2A O2A 82.3(3) . . ?
N23A Cu2A Cl1A 108.8(3) . . ?
N22A Cu2A Cl1A 95.5(2) . . ?
N21A Cu2A Cl1A 97.9(2) . . ?
O2A Cu2A Cl1A 106.7(2) . . ?
N33A Cu3A O3A 88.5(2) . . ?
N33A Cu3A N31A 150.3(2) . . ?
O3A Cu3A N31A 92.2(2) . . ?
N33A Cu3A N32A 92.4(2) . . ?
O3A Cu3A N32A 169.9(3) . . ?
N31A Cu3A N32A 92.0(2) . . ?
N33A Cu3A Cl2A 105.7(2) . . ?
O3A Cu3A Cl2A 77.51(17) . . ?
N31A Cu3A Cl2A 103.5(2) . . ?
N32A Cu3A Cl2A 92.57(19) . . ?
N43A Cu4A N41A 152.0(2) . . ?
N43A Cu4A O3A 90.6(3) . . ?
N41A Cu4A O3A 91.4(2) . . ?
N43A Cu4A N42A 92.2(2) . . ?
N41A Cu4A N42A 91.0(2) . . ?
O3A Cu4A N42A 169.2(2) . . ?
N43A Cu4A Cl2A 105.2(2) . . ?
N41A Cu4A Cl2A 102.5(2) . . ?
O3A Cu4A Cl2A 77.19(17) . . ?
N42A Cu4A Cl2A 92.01(19) . . ?
Cu1A Cl1A Cu2A 103.1(2) . . ?
Cu4A Cl2A Cu3A 83.64(15) . . ?
C0 O1A Cu1A 135.4(4) . . ?
C0 O2A Cu2A 131.9(4) . . ?
C0 O3A Cu3A 120.6(3) . . ?
C0 O3A Cu4A 117.9(3) . . ?
Cu3A O3A Cu4A 121.6(2) . . ?
O3B Cu1B Cl1B 70.6(4) . . ?
O3B Cu2B Cl1B 71.5(3) . . ?
O1B Cu3B Cl2B 110.7(5) . . ?
O2B Cu4B Cl2B 107.2(5) . . ?
Cu1B Cl1B Cu2B 86.1(3) . . ?
Cu4B Cl2B Cu3B 101.5(4) . . ?
C0 O1B Cu3B 124.8(7) . . ?
C0 O2B Cu4B 133.1(7) . . ?
C0 O3B Cu2B 116.3(5) . . ?
C0 O3B Cu1B 112.1(5) . . ?
Cu2B O3B Cu1B 131.6(5) . . ?
O2B C0 O1B 140.3(8) . . ?
O2B C0 O2A 172.9(6) . . ?
O1B C0 O2A 43.1(4) . . ?
O2B C0 O1A 43.9(5) . . ?
O1B C0 O1A 173.9(6) . . ?
O2A C0 O1A 133.3(5) . . ?
O2B C0 O3A 68.3(6) . . ?
O1B C0 O3A 72.1(5) . . ?
O2A C0 O3A 114.9(4) . . ?
O1A C0 O3A 111.7(4) . . ?
O2B C0 O3B 110.3(6) . . ?
O1B C0 O3B 109.3(6) . . ?
O2A C0 O3B 66.7(4) . . ?
O1A C0 O3B 66.6(4) . . ?
O3A C0 O3B 177.4(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
Cl3 O34 1.420(3) . ?
Cl3 O32 1.431(3) . ?
Cl3 O31 1.432(3) . ?
Cl3 O33 1.445(3) . ?
Cl4 O41 1.416(3) . ?
Cl4 O44 1.422(4) . ?
Cl4 O43 1.430(4) . ?
Cl4 O42 1.442(3) . ?
Cl5 O52 1.372(5) . ?
Cl5 O54 1.406(4) . ?
Cl5 O53 1.415(5) . ?
Cl5 O51 1.459(3) . ?
Cl6 O63 1.393(4) . ?
Cl6 O64 1.406(5) . ?
Cl6 O62 1.425(3) . ?
Cl6 O61 1.453(4) . ?
O7 C7 1.402(7) . ?
O7 H7 0.8400 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O8 C8 1.421(6) . ?
O8 H8 0.8400 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 C9 1.379(7) . ?
O9 H9 0.8400 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1A N11A 1.476(5) . ?
C1A C1B 1.514(6) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1B C1C 1.512(6) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1C N12A 1.490(5) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1D N12A 1.482(5) . ?
C1D C1E 1.522(6) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1E C1F 1.509(6) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1F N13A 1.473(5) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2A N21A 1.478(5) . ?
C2A C2B 1.511(6) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2B C2C 1.513(7) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2C N22A 1.487(5) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2D N22A 1.485(6) . ?
C2D C2E 1.514(7) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2E C2F 1.511(7) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C2F N23A 1.481(6) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3A N31A 1.475(6) . ?
C3A C3B 1.511(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3B C3C 1.504(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3C N32A 1.480(6) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3D N32A 1.490(6) . ?
C3D C3E 1.506(7) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3E C3F 1.509(6) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C3F N33A 1.477(5) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4A N41A 1.483(6) . ?
C4A C4B 1.517(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4B C4C 1.508(7) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4C N42A 1.493(6) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4D N42A 1.488(6) . ?
C4D C4E 1.513(7) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4E C4F 1.521(7) . ?
C4E H4EA 0.9900 . ?
C4E H4EB 0.9900 . ?
C4F N43A 1.477(6) . ?
C4F H4FA 0.9900 . ?
C4F H4FB 0.9900 . ?
N11A Cu1A 2.050(8) . ?
N11A H11A 0.9200 . ?
N11A H11B 0.9200 . ?
N12A Cu1A 2.059(7) . ?
N12A H12A 0.9300 . ?
N13A Cu1A 1.980(7) . ?
N13A H13A 0.9200 . ?
N13A H13B 0.9200 . ?
N21A Cu2A 2.029(7) . ?
N21A H21A 0.9200 . ?
N21A H21B 0.9200 . ?
N22A Cu2A 2.026(6) . ?
N22A H22A 0.9300 . ?
N23A Cu2A 2.003(6) . ?
N23A H23A 0.9200 . ?
N23A H23B 0.9200 . ?
N31A Cu3A 2.022(6) . ?
N31A H31A 0.9200 . ?
N31A H31B 0.9200 . ?
N32A Cu3A 2.037(5) . ?
N32A H32A 0.9300 . ?
N33A Cu3A 2.002(5) . ?
N33A H33A 0.9200 . ?
N33A H33B 0.9200 . ?
N41A Cu4A 2.029(5) . ?
N41A H41A 0.9200 . ?
N41A H41B 0.9200 . ?
N42A Cu4A 2.071(6) . ?
N42A H42A 0.9300 . ?
N43A Cu4A 1.994(5) . ?
N43A H43A 0.9200 . ?
N43A H43B 0.9200 . ?
Cu1A O1A 2.026(8) . ?
Cu1A Cl1A 2.315(6) . ?
Cu2A O2A 2.110(7) . ?
Cu2A Cl1A 2.419(5) . ?
Cu3A O3A 2.008(5) . ?
Cu3A Cl2A 2.649(4) . ?
Cu4A O3A 2.036(6) . ?
Cu4A Cl2A 2.644(4) . ?
O1A C0 1.238(6) . ?
O2A C0 1.226(6) . ?
O3A C0 1.398(6) . ?
Cu1B O3B 2.188(14) . ?
Cu1B Cl1B 2.822(10) . ?
Cu2B O3B 2.060(11) . ?
Cu2B Cl1B 2.853(8) . ?
Cu3B O1B 2.080(14) . ?
Cu3B Cl2B 2.387(10) . ?
Cu4B O2B 2.066(13) . ?
Cu4B Cl2B 2.355(9) . ?
O1B C0 1.226(9) . ?
O2B C0 1.188(9) . ?
O3B C0 1.483(8) . ?
